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 3d3f_1_A DATA FIRST_RESID 2 DATA SEQUENCE PTSLKDTVKL HNGVEMPWFG LGVFKVENGN EATESVKAAI KNGYRSIDTA DATA SEQUENCE AIYKNEEGVG IGIKESGVAR EELFITSKVW NEDQGYETTL AAFEKSLERL DATA SEQUENCE QLDYLDLYLI HWPGKDKYKD TWRALEKLYK DGKIRAIGVS NFQVHHLEEL DATA SEQUENCE LKDAEIKPMV NQVEFHPRLT QKELRDYCKG QGIQLEAWSP LMQGQLLDNE DATA SEQUENCE VLTQIAEKHN KSVAQVILRW DLQHGVVTIP KSIKEHRIIE NADIFDFELS DATA SEQUENCE QEDMDKIDAL NKDERVGPNP DELLF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.312 177.300 0.020 0.000 1.155 2 P CA 0.000 63.025 63.100 -0.125 0.000 0.800 2 P CB 0.000 31.582 31.700 -0.197 0.000 0.726 3 T N -2.791 111.721 114.554 -0.070 0.000 2.959 3 T HA 0.436 4.791 4.350 0.009 0.000 0.254 3 T C 0.609 175.133 174.700 -0.293 0.000 1.003 3 T CA 0.899 62.967 62.100 -0.052 0.000 0.950 3 T CB 0.213 69.052 68.868 -0.049 0.000 1.090 3 T HN 0.648 nan 8.240 nan 0.000 0.503 4 S N -0.323 114.973 115.700 -0.674 0.000 2.705 4 S HA 0.606 5.082 4.470 0.009 0.000 0.280 4 S C 0.232 174.051 174.600 -1.303 0.000 1.174 4 S CA -0.790 56.777 58.200 -1.055 0.000 0.823 4 S CB 0.928 63.861 63.200 -0.445 0.000 1.162 4 S HN -0.064 nan 8.310 nan 0.000 0.487 5 L N 1.136 121.804 121.223 -0.924 0.000 2.141 5 L HA 0.194 4.539 4.340 0.009 0.000 0.209 5 L C 2.195 178.947 176.870 -0.196 0.000 1.094 5 L CA 1.690 56.256 54.840 -0.457 0.000 0.763 5 L CB -1.006 40.892 42.059 -0.268 0.000 0.908 5 L HN 0.664 nan 8.230 nan 0.000 0.437 6 K N -0.256 120.041 120.400 -0.171 0.000 2.365 6 K HA -0.007 4.318 4.320 0.009 0.000 0.199 6 K C 0.190 176.777 176.600 -0.022 0.000 1.045 6 K CA 0.030 56.281 56.287 -0.060 0.000 0.962 6 K CB -0.531 31.941 32.500 -0.047 0.000 0.759 6 K HN 0.337 nan 8.250 nan 0.000 0.469 7 D N 1.718 122.096 120.400 -0.036 0.000 2.506 7 D HA -0.018 4.628 4.640 0.009 0.000 0.234 7 D C -0.126 176.307 176.300 0.222 0.000 1.143 7 D CA 0.948 55.004 54.000 0.093 0.000 0.871 7 D CB 0.738 41.621 40.800 0.138 0.000 1.190 7 D HN -0.102 nan 8.370 nan 0.000 0.459 8 T N 0.951 115.627 114.554 0.203 0.000 2.876 8 T HA 0.328 4.684 4.350 0.009 0.000 0.289 8 T C -0.704 173.883 174.700 -0.189 0.000 1.014 8 T CA -0.554 61.527 62.100 -0.031 0.000 0.986 8 T CB 2.250 71.097 68.868 -0.035 0.000 1.021 8 T HN 0.057 nan 8.240 nan 0.000 0.458 9 V N 3.668 123.157 119.914 -0.707 0.000 2.427 9 V HA 0.494 4.620 4.120 0.009 0.000 0.286 9 V C -0.016 175.855 176.094 -0.373 0.000 1.034 9 V CA -0.667 61.209 62.300 -0.707 0.000 0.893 9 V CB 1.295 32.209 31.823 -1.516 0.000 0.982 9 V HN 0.736 nan 8.190 nan 0.000 0.452 10 K N 6.519 126.802 120.400 -0.194 0.000 2.312 10 K HA 0.432 4.757 4.320 0.009 0.000 0.287 10 K C -0.454 176.075 176.600 -0.119 0.000 1.062 10 K CA -0.443 55.774 56.287 -0.117 0.000 0.934 10 K CB 0.582 33.054 32.500 -0.047 0.000 1.027 10 K HN 0.656 nan 8.250 nan 0.000 0.478 11 L N 4.680 125.835 121.223 -0.113 0.000 2.453 11 L HA 0.075 4.420 4.340 0.009 0.000 0.261 11 L C 2.157 178.976 176.870 -0.086 0.000 1.179 11 L CA -0.518 54.253 54.840 -0.115 0.000 0.813 11 L CB 0.608 42.592 42.059 -0.127 0.000 1.110 11 L HN 0.865 nan 8.230 nan 0.000 0.466 12 H N 1.776 120.830 119.070 -0.026 0.000 2.460 12 H HA -0.167 4.397 4.556 0.014 0.000 0.297 12 H C 1.032 176.364 175.328 0.007 0.000 1.103 12 H CA 1.701 57.739 56.048 -0.017 0.000 1.292 12 H CB -0.465 29.280 29.762 -0.029 0.000 1.376 12 H HN 0.767 nan 8.280 nan 0.000 0.531 13 N N 0.645 119.244 118.700 -0.168 0.000 2.370 13 N HA 0.049 4.795 4.740 0.009 0.000 0.198 13 N C 1.377 176.895 175.510 0.013 0.000 1.156 13 N CA 0.731 53.769 53.050 -0.020 0.000 0.839 13 N CB -0.249 38.242 38.487 0.007 0.000 0.989 13 N HN 0.598 nan 8.380 nan 0.000 0.468 14 G N -0.792 108.007 108.800 -0.001 0.000 2.179 14 G HA2 -0.271 3.695 3.960 0.009 0.000 0.260 14 G HA3 -0.271 3.695 3.960 0.009 0.000 0.260 14 G C -0.262 174.644 174.900 0.010 0.000 0.977 14 G CA 0.262 45.366 45.100 0.007 0.000 0.641 14 G HN 0.324 nan 8.290 nan 0.000 0.533 15 V N 1.546 121.471 119.914 0.020 0.000 2.479 15 V HA 0.219 4.345 4.120 0.009 0.000 0.281 15 V C 0.790 176.907 176.094 0.039 0.000 1.031 15 V CA 0.156 62.497 62.300 0.067 0.000 1.038 15 V CB 1.126 33.027 31.823 0.130 0.000 0.981 15 V HN 0.408 nan 8.190 nan 0.000 0.478 16 E N 5.531 125.758 120.200 0.043 0.000 2.070 16 E HA 0.223 4.579 4.350 0.009 0.000 0.282 16 E C -0.148 176.381 176.600 -0.119 0.000 1.104 16 E CA -0.138 56.237 56.400 -0.043 0.000 0.876 16 E CB 0.924 30.616 29.700 -0.013 0.000 1.055 16 E HN 0.617 nan 8.360 nan 0.000 0.401 17 M N 5.014 124.399 119.600 -0.358 0.000 2.157 17 M HA 0.322 4.807 4.480 0.009 0.000 0.354 17 M C -2.527 173.404 176.300 -0.614 0.000 1.170 17 M CA -1.955 52.855 55.300 -0.817 0.000 1.060 17 M CB 0.994 33.049 32.600 -0.908 0.000 1.615 17 M HN 0.063 nan 8.290 nan 0.000 0.460 18 P HA -0.041 nan 4.420 nan 0.000 0.266 18 P C -0.644 176.579 177.300 -0.128 0.000 1.195 18 P CA 0.373 63.360 63.100 -0.189 0.000 0.768 18 P CB 0.310 31.982 31.700 -0.047 0.000 0.838 19 W N 1.764 123.052 121.300 -0.021 0.000 2.465 19 W HA 0.067 4.733 4.660 0.010 0.000 0.268 19 W C 0.682 177.274 176.519 0.122 0.000 1.242 19 W CA 0.376 57.742 57.345 0.035 0.000 1.248 19 W CB 0.015 29.524 29.460 0.081 0.000 1.118 19 W HN 0.254 nan 8.180 nan 0.000 0.587 20 F N -0.237 119.828 119.950 0.191 0.000 2.532 20 F HA 0.671 5.204 4.527 0.010 0.000 0.321 20 F C 0.419 176.265 175.800 0.077 0.000 1.089 20 F CA -0.635 57.443 58.000 0.129 0.000 0.926 20 F CB 1.171 40.231 39.000 0.101 0.000 1.168 20 F HN -0.228 nan 8.300 nan 0.000 0.459 21 G N 4.226 112.911 108.800 -0.191 0.000 2.827 21 G HA2 0.489 4.455 3.960 0.009 0.000 0.296 21 G HA3 0.489 4.455 3.960 0.009 0.000 0.296 21 G C -2.438 172.629 174.900 0.279 0.000 1.362 21 G CA -0.830 44.359 45.100 0.148 0.000 0.809 21 G HN 0.720 nan 8.290 nan 0.000 0.522 22 L N 0.972 122.410 121.223 0.359 0.000 2.325 22 L HA 0.702 5.048 4.340 0.009 0.000 0.281 22 L C 0.364 177.328 176.870 0.156 0.000 1.004 22 L CA -0.617 54.364 54.840 0.235 0.000 0.823 22 L CB 1.216 43.321 42.059 0.076 0.000 1.236 22 L HN 0.745 nan 8.230 nan 0.000 0.415 23 G N 2.460 111.341 108.800 0.135 0.000 2.410 23 G HA2 0.479 4.445 3.960 0.009 0.000 0.330 23 G HA3 0.479 4.445 3.960 0.009 0.000 0.330 23 G C 0.148 175.117 174.900 0.114 0.000 1.142 23 G CA -0.273 44.918 45.100 0.152 0.000 0.902 23 G HN 0.581 nan 8.290 nan 0.000 0.491 24 V N -0.284 119.704 119.914 0.124 0.000 3.111 24 V HA 0.425 4.550 4.120 0.009 0.000 0.343 24 V C 0.408 176.461 176.094 -0.069 0.000 1.417 24 V CA -0.801 61.533 62.300 0.057 0.000 1.142 24 V CB -1.100 30.779 31.823 0.093 0.000 1.114 24 V HN 0.591 nan 8.190 nan 0.000 0.520 25 F N 3.205 122.824 119.950 -0.553 0.000 2.629 25 F HA 0.234 4.767 4.527 0.011 0.000 0.377 25 F C 1.467 177.014 175.800 -0.423 0.000 1.101 25 F CA 0.736 58.166 58.000 -0.950 0.000 1.301 25 F CB 0.303 38.817 39.000 -0.810 0.000 1.062 25 F HN 0.334 nan 8.300 nan 0.000 0.583 26 K N 1.663 121.687 120.400 -0.628 0.000 3.407 26 K HA -0.171 4.154 4.320 0.009 0.000 0.312 26 K C -0.717 175.721 176.600 -0.270 0.000 1.302 26 K CA 0.416 56.371 56.287 -0.553 0.000 0.931 26 K CB -1.983 30.105 32.500 -0.686 0.000 1.257 26 K HN 0.330 nan 8.250 nan 0.000 0.454 27 V N 1.859 121.667 119.914 -0.177 0.000 2.481 27 V HA 0.184 4.310 4.120 0.009 0.000 0.286 27 V C 0.701 176.762 176.094 -0.055 0.000 1.042 27 V CA -0.521 61.723 62.300 -0.093 0.000 0.928 27 V CB 1.826 33.617 31.823 -0.054 0.000 0.986 27 V HN 0.041 nan 8.190 nan 0.000 0.462 28 E N 2.664 122.836 120.200 -0.046 0.000 2.313 28 E HA 0.258 4.613 4.350 0.009 0.000 0.272 28 E C -0.135 176.456 176.600 -0.014 0.000 1.038 28 E CA -0.422 55.959 56.400 -0.033 0.000 0.863 28 E CB 1.022 30.700 29.700 -0.037 0.000 1.060 28 E HN 0.644 nan 8.360 nan 0.000 0.402 29 N N 0.295 118.990 118.700 -0.008 0.000 2.288 29 N HA 0.115 4.861 4.740 0.009 0.000 0.237 29 N C 0.998 176.506 175.510 -0.004 0.000 1.311 29 N CA 1.298 54.348 53.050 0.001 0.000 0.909 29 N CB 0.384 38.872 38.487 0.003 0.000 1.167 29 N HN 0.583 nan 8.380 nan 0.000 0.476 30 G N 1.210 110.008 108.800 -0.003 0.000 2.620 30 G HA2 -0.428 3.537 3.960 0.009 0.000 0.315 30 G HA3 -0.428 3.537 3.960 0.009 0.000 0.315 30 G C 0.898 175.795 174.900 -0.005 0.000 1.179 30 G CA 0.764 45.861 45.100 -0.005 0.000 0.971 30 G HN 0.726 nan 8.290 nan 0.000 0.544 31 N N 0.254 118.950 118.700 -0.007 0.000 2.251 31 N HA -0.003 4.742 4.740 0.009 0.000 0.181 31 N C 2.161 177.666 175.510 -0.008 0.000 1.019 31 N CA 1.049 54.096 53.050 -0.006 0.000 0.862 31 N CB 0.008 38.492 38.487 -0.006 0.000 0.992 31 N HN 0.650 nan 8.380 nan 0.000 0.429 32 E N 0.525 120.718 120.200 -0.011 0.000 2.086 32 E HA -0.250 4.105 4.350 0.009 0.000 0.200 32 E C 1.727 178.318 176.600 -0.014 0.000 1.012 32 E CA 1.525 57.916 56.400 -0.015 0.000 0.812 32 E CB -0.038 29.649 29.700 -0.022 0.000 0.743 32 E HN 0.414 nan 8.360 nan 0.000 0.453 33 A N -0.182 122.634 122.820 -0.008 0.000 1.855 33 A HA -0.101 4.225 4.320 0.009 0.000 0.213 33 A C 2.384 179.968 177.584 0.000 0.000 1.195 33 A CA 1.696 53.733 52.037 0.001 0.000 0.610 33 A CB -0.883 18.125 19.000 0.014 0.000 0.837 33 A HN 0.300 nan 8.150 nan 0.000 0.444 34 T N 0.360 114.913 114.554 -0.000 0.000 2.624 34 T HA -0.180 4.175 4.350 0.009 0.000 0.268 34 T C 1.857 176.554 174.700 -0.005 0.000 1.041 34 T CA 1.845 63.944 62.100 -0.002 0.000 1.159 34 T CB -0.287 68.580 68.868 -0.002 0.000 0.863 34 T HN 0.448 nan 8.240 nan 0.000 0.434 35 E N 0.884 121.080 120.200 -0.007 0.000 2.047 35 E HA -0.012 4.344 4.350 0.009 0.000 0.191 35 E C 2.685 179.273 176.600 -0.019 0.000 0.987 35 E CA 0.774 57.169 56.400 -0.009 0.000 0.799 35 E CB -0.676 29.020 29.700 -0.006 0.000 0.752 35 E HN 0.375 nan 8.360 nan 0.000 0.449 36 S N 0.679 116.363 115.700 -0.027 0.000 2.359 36 S HA -0.144 4.331 4.470 0.009 0.000 0.223 36 S C 2.262 176.823 174.600 -0.064 0.000 1.039 36 S CA 1.384 59.554 58.200 -0.050 0.000 1.042 36 S CB -0.390 62.783 63.200 -0.044 0.000 0.915 36 S HN 0.055 nan 8.310 nan 0.000 0.439 37 V N 2.092 121.986 119.914 -0.034 0.000 2.255 37 V HA -0.234 3.892 4.120 0.009 0.000 0.247 37 V C 2.453 178.537 176.094 -0.016 0.000 1.051 37 V CA 1.691 63.979 62.300 -0.020 0.000 1.018 37 V CB -0.586 31.241 31.823 0.007 0.000 0.641 37 V HN 0.411 nan 8.190 nan 0.000 0.445 38 K N -0.047 120.348 120.400 -0.008 0.000 2.001 38 K HA -0.230 4.095 4.320 0.009 0.000 0.214 38 K C 2.338 178.939 176.600 0.001 0.000 1.050 38 K CA 1.757 58.046 56.287 0.003 0.000 0.934 38 K CB -0.576 31.926 32.500 0.004 0.000 0.718 38 K HN 0.476 nan 8.250 nan 0.000 0.443 39 A N 1.328 124.139 122.820 -0.016 0.000 1.908 39 A HA -0.183 4.143 4.320 0.009 0.000 0.218 39 A C 2.348 179.913 177.584 -0.033 0.000 1.181 39 A CA 2.168 54.195 52.037 -0.016 0.000 0.627 39 A CB -0.658 18.328 19.000 -0.025 0.000 0.818 39 A HN 0.411 nan 8.150 nan 0.000 0.445 40 A N -0.044 122.701 122.820 -0.124 0.000 1.855 40 A HA -0.052 4.273 4.320 0.009 0.000 0.215 40 A C 2.141 179.760 177.584 0.058 0.000 1.191 40 A CA 1.478 53.358 52.037 -0.262 0.000 0.613 40 A CB -0.649 17.972 19.000 -0.632 0.000 0.829 40 A HN 0.486 nan 8.150 nan 0.000 0.442 41 I N 0.286 120.896 120.570 0.067 0.000 2.163 41 I HA -0.300 3.876 4.170 0.009 0.000 0.243 41 I C 2.605 178.793 176.117 0.118 0.000 1.085 41 I CA 1.945 63.321 61.300 0.127 0.000 1.347 41 I CB -0.341 37.712 38.000 0.089 0.000 1.044 41 I HN 0.448 nan 8.210 nan 0.000 0.408 42 K N 1.310 121.758 120.400 0.080 0.000 2.152 42 K HA -0.190 4.136 4.320 0.009 0.000 0.206 42 K C 1.074 177.728 176.600 0.091 0.000 1.048 42 K CA 1.630 57.959 56.287 0.072 0.000 0.933 42 K CB -0.299 32.230 32.500 0.049 0.000 0.721 42 K HN 0.407 nan 8.250 nan 0.000 0.447 43 N N 0.185 118.961 118.700 0.126 0.000 2.313 43 N HA 0.027 4.773 4.740 0.009 0.000 0.207 43 N C 0.544 176.180 175.510 0.210 0.000 1.141 43 N CA 0.811 53.957 53.050 0.161 0.000 0.830 43 N CB 0.899 39.497 38.487 0.186 0.000 1.008 43 N HN 0.565 nan 8.380 nan 0.000 0.481 44 G N 0.322 109.241 108.800 0.198 0.000 2.213 44 G HA2 -0.273 3.693 3.960 0.009 0.000 0.226 44 G HA3 -0.273 3.693 3.960 0.009 0.000 0.226 44 G C -0.118 174.903 174.900 0.201 0.000 0.992 44 G CA -0.443 44.750 45.100 0.155 0.000 0.632 44 G HN 0.295 nan 8.290 nan 0.000 0.511 45 Y N 0.656 121.030 120.300 0.124 0.000 2.903 45 Y HA 0.362 4.917 4.550 0.009 0.000 0.338 45 Y C 1.769 177.755 175.900 0.143 0.000 1.265 45 Y CA 0.653 58.862 58.100 0.181 0.000 1.532 45 Y CB 0.485 39.073 38.460 0.213 0.000 1.293 45 Y HN 0.066 nan 8.280 nan 0.000 0.609 46 R N 0.548 121.216 120.500 0.281 0.000 2.566 46 R HA 0.172 4.518 4.340 0.009 0.000 0.388 46 R C -0.532 175.910 176.300 0.237 0.000 0.989 46 R CA -0.138 56.089 56.100 0.211 0.000 1.164 46 R CB 0.826 31.213 30.300 0.145 0.000 1.459 46 R HN 0.434 nan 8.270 nan 0.000 0.553 47 S N 1.005 116.871 115.700 0.277 0.000 2.677 47 S HA 0.640 5.115 4.470 0.009 0.000 0.283 47 S C -1.080 173.686 174.600 0.277 0.000 1.159 47 S CA -0.598 57.765 58.200 0.271 0.000 1.001 47 S CB 0.706 64.005 63.200 0.165 0.000 1.032 47 S HN 0.005 nan 8.310 nan 0.000 0.487 48 I N 3.961 124.675 120.570 0.239 0.000 2.474 48 I HA 0.526 4.702 4.170 0.009 0.000 0.294 48 I C -0.326 175.899 176.117 0.180 0.000 1.005 48 I CA -0.681 60.732 61.300 0.188 0.000 1.113 48 I CB 1.841 39.922 38.000 0.135 0.000 1.289 48 I HN 0.708 nan 8.210 nan 0.000 0.436 49 D N 3.681 124.184 120.400 0.171 0.000 2.492 49 D HA 0.450 5.096 4.640 0.009 0.000 0.248 49 D C -0.980 175.442 176.300 0.204 0.000 1.101 49 D CA 0.105 54.203 54.000 0.163 0.000 0.840 49 D CB 2.547 43.442 40.800 0.158 0.000 1.209 49 D HN 0.622 nan 8.370 nan 0.000 0.524 50 T N 1.058 115.694 114.554 0.137 0.000 2.669 50 T HA 0.835 5.190 4.350 0.009 0.000 0.283 50 T C -1.701 172.823 174.700 -0.292 0.000 1.019 50 T CA -0.290 61.898 62.100 0.147 0.000 1.039 50 T CB 1.528 70.490 68.868 0.157 0.000 1.374 50 T HN 0.527 nan 8.240 nan 0.000 0.523 51 A N -0.318 122.146 122.820 -0.593 0.000 2.612 51 A HA 0.787 5.113 4.320 0.009 0.000 0.293 51 A C 0.832 178.226 177.584 -0.317 0.000 1.075 51 A CA 0.123 51.748 52.037 -0.688 0.000 0.680 51 A CB 0.524 18.698 19.000 -1.376 0.000 1.279 51 A HN 1.228 nan 8.150 nan 0.000 0.411 52 A N 0.320 123.071 122.820 -0.116 0.000 1.978 52 A HA -0.028 4.298 4.320 0.009 0.000 0.220 52 A C 1.602 179.133 177.584 -0.088 0.000 1.170 52 A CA 2.238 54.261 52.037 -0.024 0.000 0.636 52 A CB -0.413 18.638 19.000 0.086 0.000 0.810 52 A HN 1.227 nan 8.150 nan 0.000 0.448 53 I N -1.420 119.038 120.570 -0.186 0.000 3.251 53 I HA 0.001 4.177 4.170 0.009 0.000 0.277 53 I C 1.706 177.814 176.117 -0.015 0.000 1.268 53 I CA 0.289 61.381 61.300 -0.345 0.000 1.449 53 I CB -0.439 36.995 38.000 -0.944 0.000 1.083 53 I HN 0.488 nan 8.210 nan 0.000 0.464 54 Y N 0.643 120.924 120.300 -0.031 0.000 2.439 54 Y HA -0.167 4.389 4.550 0.010 0.000 0.292 54 Y C 1.539 177.444 175.900 0.009 0.000 1.130 54 Y CA 0.231 58.368 58.100 0.062 0.000 1.254 54 Y CB 0.025 38.553 38.460 0.114 0.000 1.000 54 Y HN 0.067 nan 8.280 nan 0.000 0.554 55 K N -0.277 120.200 120.400 0.127 0.000 3.493 55 K HA -0.206 4.119 4.320 0.009 0.000 0.295 55 K C 0.074 176.704 176.600 0.051 0.000 1.356 55 K CA 0.934 57.250 56.287 0.048 0.000 0.942 55 K CB -1.712 30.799 32.500 0.020 0.000 1.365 55 K HN 0.675 nan 8.250 nan 0.000 0.472 56 N N -1.093 117.658 118.700 0.086 0.000 2.160 56 N HA 0.063 4.808 4.740 0.009 0.000 0.226 56 N C 0.590 176.132 175.510 0.054 0.000 1.256 56 N CA -0.307 52.784 53.050 0.068 0.000 0.890 56 N CB 0.546 39.086 38.487 0.088 0.000 1.116 56 N HN 0.131 nan 8.380 nan 0.000 0.517 57 E N 1.697 121.921 120.200 0.040 0.000 2.147 57 E HA -0.229 4.127 4.350 0.009 0.000 0.199 57 E C 1.130 177.727 176.600 -0.005 0.000 1.005 57 E CA 1.786 58.194 56.400 0.012 0.000 0.810 57 E CB 0.075 29.769 29.700 -0.010 0.000 0.736 57 E HN 0.559 nan 8.360 nan 0.000 0.460 58 E N -0.400 119.797 120.200 -0.005 0.000 2.028 58 E HA -0.131 4.225 4.350 0.009 0.000 0.191 58 E C 2.295 178.890 176.600 -0.008 0.000 0.988 58 E CA 0.969 57.361 56.400 -0.014 0.000 0.799 58 E CB -0.266 29.426 29.700 -0.014 0.000 0.755 58 E HN 0.327 nan 8.360 nan 0.000 0.447 59 G N 1.250 110.051 108.800 0.001 0.000 2.422 59 G HA2 -0.220 3.746 3.960 0.009 0.000 0.218 59 G HA3 -0.220 3.746 3.960 0.009 0.000 0.218 59 G C 1.797 176.701 174.900 0.006 0.000 1.146 59 G CA 0.757 45.858 45.100 0.003 0.000 0.769 59 G HN 0.108 nan 8.290 nan 0.000 0.547 60 V N 1.621 121.543 119.914 0.015 0.000 2.287 60 V HA -0.108 4.018 4.120 0.009 0.000 0.248 60 V C 3.127 179.221 176.094 0.000 0.000 1.053 60 V CA 2.042 64.353 62.300 0.018 0.000 1.027 60 V CB -1.126 30.720 31.823 0.037 0.000 0.646 60 V HN 0.432 nan 8.190 nan 0.000 0.447 61 G N -0.601 108.191 108.800 -0.013 0.000 2.448 61 G HA2 -0.166 3.800 3.960 0.009 0.000 0.219 61 G HA3 -0.166 3.800 3.960 0.009 0.000 0.219 61 G C 1.528 176.413 174.900 -0.024 0.000 1.127 61 G CA 0.810 45.892 45.100 -0.030 0.000 0.766 61 G HN 0.516 nan 8.290 nan 0.000 0.552 62 I N 0.721 121.282 120.570 -0.015 0.000 2.480 62 I HA 0.056 4.231 4.170 0.009 0.000 0.251 62 I C 3.033 179.147 176.117 -0.005 0.000 1.124 62 I CA 0.643 61.937 61.300 -0.011 0.000 1.444 62 I CB -0.346 37.648 38.000 -0.010 0.000 1.098 62 I HN 0.208 nan 8.210 nan 0.000 0.428 63 G N 1.867 110.666 108.800 -0.002 0.000 2.459 63 G HA2 -0.237 3.729 3.960 0.009 0.000 0.217 63 G HA3 -0.237 3.729 3.960 0.009 0.000 0.217 63 G C 1.674 176.578 174.900 0.006 0.000 1.183 63 G CA 0.814 45.916 45.100 0.003 0.000 0.776 63 G HN 0.272 nan 8.290 nan 0.000 0.552 64 I N 0.606 121.179 120.570 0.004 0.000 2.113 64 I HA -0.274 3.902 4.170 0.009 0.000 0.242 64 I C 2.902 179.021 176.117 0.003 0.000 1.064 64 I CA 1.711 63.014 61.300 0.005 0.000 1.320 64 I CB -0.217 37.775 38.000 -0.013 0.000 1.028 64 I HN 0.146 nan 8.210 nan 0.000 0.406 65 K N 0.667 121.064 120.400 -0.005 0.000 2.001 65 K HA -0.160 4.166 4.320 0.009 0.000 0.208 65 K C 1.845 178.447 176.600 0.003 0.000 1.048 65 K CA 1.438 57.723 56.287 -0.004 0.000 0.932 65 K CB -0.300 32.193 32.500 -0.011 0.000 0.715 65 K HN 0.431 nan 8.250 nan 0.000 0.437 66 E N 1.074 121.276 120.200 0.003 0.000 2.478 66 E HA -0.091 4.265 4.350 0.009 0.000 0.198 66 E C 1.901 178.507 176.600 0.011 0.000 1.046 66 E CA 0.698 57.101 56.400 0.005 0.000 0.870 66 E CB 0.024 29.726 29.700 0.003 0.000 0.818 66 E HN 0.284 nan 8.360 nan 0.000 0.527 67 S N -0.054 115.654 115.700 0.014 0.000 2.402 67 S HA -0.051 4.425 4.470 0.009 0.000 0.229 67 S C 1.816 176.432 174.600 0.026 0.000 1.021 67 S CA 0.960 59.174 58.200 0.023 0.000 0.974 67 S CB -0.148 63.070 63.200 0.030 0.000 0.800 67 S HN 0.365 nan 8.310 nan 0.000 0.484 68 G N 0.189 109.003 108.800 0.023 0.000 2.141 68 G HA2 -0.199 3.767 3.960 0.009 0.000 0.242 68 G HA3 -0.199 3.767 3.960 0.009 0.000 0.242 68 G C 0.121 175.039 174.900 0.030 0.000 0.982 68 G CA 0.397 45.512 45.100 0.024 0.000 0.662 68 G HN 1.743 nan 8.290 nan 0.000 0.527 69 V N -1.745 118.190 119.914 0.035 0.000 2.555 69 V HA 0.926 5.051 4.120 0.009 0.000 0.302 69 V C 0.565 176.682 176.094 0.038 0.000 1.038 69 V CA -0.249 62.075 62.300 0.041 0.000 0.887 69 V CB 1.468 33.323 31.823 0.052 0.000 0.991 69 V HN 1.901 nan 8.190 nan 0.000 0.434 70 A N 4.340 127.183 122.820 0.039 0.000 2.565 70 A HA 0.262 4.588 4.320 0.009 0.000 0.237 70 A C 1.347 178.961 177.584 0.050 0.000 1.053 70 A CA 0.697 52.758 52.037 0.041 0.000 0.755 70 A CB -0.087 18.938 19.000 0.041 0.000 0.980 70 A HN 1.364 nan 8.150 nan 0.000 0.506 71 R N 1.546 122.074 120.500 0.046 0.000 2.103 71 R HA -0.203 4.143 4.340 0.009 0.000 0.242 71 R C 1.166 177.517 176.300 0.084 0.000 1.142 71 R CA 2.692 58.817 56.100 0.042 0.000 0.960 71 R CB -0.486 29.833 30.300 0.031 0.000 0.858 71 R HN 0.815 nan 8.270 nan 0.000 0.439 72 E N 0.233 120.503 120.200 0.118 0.000 2.418 72 E HA -0.082 4.273 4.350 0.009 0.000 0.197 72 E C 1.086 177.758 176.600 0.120 0.000 1.026 72 E CA 1.057 57.545 56.400 0.147 0.000 0.862 72 E CB 0.062 29.825 29.700 0.104 0.000 0.799 72 E HN 0.563 nan 8.360 nan 0.000 0.518 73 E N -0.169 120.091 120.200 0.100 0.000 2.479 73 E HA 0.135 4.490 4.350 0.009 0.000 0.193 73 E C -0.303 176.373 176.600 0.126 0.000 1.049 73 E CA -0.072 56.388 56.400 0.100 0.000 0.870 73 E CB 0.376 30.122 29.700 0.077 0.000 0.944 73 E HN 0.174 nan 8.360 nan 0.000 0.492 74 L N 0.559 121.860 121.223 0.131 0.000 2.346 74 L HA 0.431 4.777 4.340 0.009 0.000 0.274 74 L C -0.872 176.106 176.870 0.180 0.000 1.007 74 L CA -0.897 54.030 54.840 0.145 0.000 0.818 74 L CB 1.533 43.645 42.059 0.089 0.000 1.284 74 L HN -0.054 nan 8.230 nan 0.000 0.424 75 F N 4.310 124.295 119.950 0.058 0.000 2.445 75 F HA 0.536 5.068 4.527 0.008 0.000 0.348 75 F C -0.692 175.134 175.800 0.044 0.000 1.125 75 F CA -0.677 57.355 58.000 0.053 0.000 0.983 75 F CB 0.882 39.916 39.000 0.056 0.000 1.198 75 F HN 0.119 nan 8.300 nan 0.000 0.436 76 I N 4.889 125.421 120.570 -0.063 0.000 2.378 76 I HA 0.376 4.551 4.170 0.009 0.000 0.291 76 I C -0.071 176.032 176.117 -0.024 0.000 0.992 76 I CA -0.533 60.760 61.300 -0.011 0.000 1.154 76 I CB 1.513 39.454 38.000 -0.099 0.000 1.315 76 I HN 0.457 nan 8.210 nan 0.000 0.448 77 T N 4.385 118.994 114.554 0.092 0.000 2.863 77 T HA 0.652 5.007 4.350 0.009 0.000 0.285 77 T C -0.155 174.593 174.700 0.081 0.000 1.009 77 T CA -0.526 61.637 62.100 0.106 0.000 0.989 77 T CB 2.322 71.291 68.868 0.167 0.000 1.004 77 T HN 0.636 nan 8.240 nan 0.000 0.455 78 S N 1.315 117.090 115.700 0.125 0.000 2.705 78 S HA 0.730 5.206 4.470 0.009 0.000 0.280 78 S C -1.832 172.787 174.600 0.031 0.000 1.174 78 S CA -0.882 57.366 58.200 0.080 0.000 0.823 78 S CB 1.244 64.527 63.200 0.139 0.000 1.162 78 S HN 0.618 nan 8.310 nan 0.000 0.487 79 K N 0.917 121.248 120.400 -0.116 0.000 2.469 79 K HA 0.558 4.884 4.320 0.009 0.000 0.254 79 K C -1.391 175.066 176.600 -0.238 0.000 0.939 79 K CA -0.798 55.264 56.287 -0.376 0.000 0.812 79 K CB 2.164 34.335 32.500 -0.549 0.000 1.301 79 K HN 0.392 nan 8.250 nan 0.000 0.433 80 V N 3.333 122.983 119.914 -0.441 0.000 2.530 80 V HA 0.185 4.311 4.120 0.009 0.000 0.282 80 V C -0.332 175.877 176.094 0.190 0.000 1.048 80 V CA -0.433 61.852 62.300 -0.025 0.000 0.997 80 V CB 0.376 32.195 31.823 -0.007 0.000 0.987 80 V HN 0.768 nan 8.190 nan 0.000 0.477 81 W N 6.382 127.712 121.300 0.051 0.000 2.150 81 W HA 0.137 4.804 4.660 0.011 0.000 0.341 81 W C 0.921 177.409 176.519 -0.052 0.000 1.276 81 W CA -0.654 56.702 57.345 0.019 0.000 1.238 81 W CB 0.851 30.297 29.460 -0.023 0.000 1.128 81 W HN 0.794 nan 8.180 nan 0.000 0.581 82 N N 1.905 119.855 118.700 -1.249 0.000 2.132 82 N HA -0.315 4.431 4.740 0.009 0.000 0.191 82 N C 1.608 176.556 175.510 -0.937 0.000 1.015 82 N CA 2.134 54.274 53.050 -1.516 0.000 0.864 82 N CB -0.422 36.412 38.487 -2.755 0.000 1.006 82 N HN 0.646 nan 8.380 nan 0.000 0.430 83 E N 0.472 120.194 120.200 -0.796 0.000 2.274 83 E HA -0.124 4.232 4.350 0.009 0.000 0.194 83 E C -0.073 176.502 176.600 -0.043 0.000 0.996 83 E CA 0.838 57.094 56.400 -0.240 0.000 0.840 83 E CB 0.085 29.816 29.700 0.051 0.000 0.772 83 E HN 0.254 nan 8.360 nan 0.000 0.491 84 D N 1.074 121.474 120.400 0.000 0.000 2.342 84 D HA 0.043 4.688 4.640 0.009 0.000 0.221 84 D C -0.053 176.295 176.300 0.079 0.000 1.101 84 D CA 0.057 54.102 54.000 0.075 0.000 0.837 84 D CB 0.240 41.118 40.800 0.130 0.000 0.938 84 D HN 0.276 nan 8.370 nan 0.000 0.508 85 Q N 0.510 120.348 119.800 0.063 0.000 2.395 85 Q HA 0.390 4.735 4.340 0.009 0.000 0.271 85 Q C 0.674 176.753 176.000 0.131 0.000 1.026 85 Q CA 0.463 56.343 55.803 0.130 0.000 0.900 85 Q CB 1.026 29.888 28.738 0.207 0.000 1.266 85 Q HN 0.249 nan 8.270 nan 0.000 0.430 86 G N 0.306 109.196 108.800 0.149 0.000 2.428 86 G HA2 -0.225 3.741 3.960 0.009 0.000 0.681 86 G HA3 -0.225 3.741 3.960 0.009 0.000 0.681 86 G C -0.774 174.225 174.900 0.165 0.000 1.340 86 G CA -0.413 44.778 45.100 0.151 0.000 0.915 86 G HN 0.640 nan 8.290 nan 0.000 0.645 87 Y N 0.580 120.921 120.300 0.068 0.000 2.070 87 Y HA -0.070 4.485 4.550 0.009 0.000 0.279 87 Y C 2.827 178.763 175.900 0.060 0.000 1.134 87 Y CA 2.828 60.962 58.100 0.058 0.000 1.113 87 Y CB 0.050 38.535 38.460 0.041 0.000 0.981 87 Y HN 0.605 nan 8.280 nan 0.000 0.487 88 E N -0.506 119.782 120.200 0.148 0.000 2.077 88 E HA -0.177 4.178 4.350 0.009 0.000 0.193 88 E C 2.171 178.781 176.600 0.017 0.000 0.989 88 E CA 2.067 58.501 56.400 0.057 0.000 0.800 88 E CB -0.859 28.921 29.700 0.133 0.000 0.746 88 E HN 0.687 nan 8.360 nan 0.000 0.452 89 T N -1.328 113.259 114.554 0.055 0.000 2.962 89 T HA -0.048 4.308 4.350 0.009 0.000 0.270 89 T C 1.961 176.703 174.700 0.070 0.000 1.088 89 T CA 1.436 63.573 62.100 0.062 0.000 1.127 89 T CB -0.334 68.579 68.868 0.076 0.000 0.883 89 T HN -0.035 nan 8.240 nan 0.000 0.493 90 T N 2.235 116.820 114.554 0.052 0.000 2.851 90 T HA 0.218 4.574 4.350 0.009 0.000 0.262 90 T C 1.908 176.664 174.700 0.093 0.000 1.043 90 T CA 0.617 62.773 62.100 0.093 0.000 1.140 90 T CB -0.405 68.507 68.868 0.073 0.000 0.872 90 T HN 0.270 nan 8.240 nan 0.000 0.446 91 L N 1.022 122.221 121.223 -0.040 0.000 1.997 91 L HA -0.222 4.124 4.340 0.009 0.000 0.216 91 L C 3.074 179.984 176.870 0.068 0.000 1.074 91 L CA 1.788 56.608 54.840 -0.034 0.000 0.763 91 L CB -0.836 41.140 42.059 -0.138 0.000 0.890 91 L HN 0.268 nan 8.230 nan 0.000 0.434 92 A N -0.387 122.459 122.820 0.043 0.000 1.930 92 A HA -0.107 4.219 4.320 0.009 0.000 0.217 92 A C 2.507 180.124 177.584 0.054 0.000 1.175 92 A CA 1.638 53.699 52.037 0.041 0.000 0.627 92 A CB -0.624 18.397 19.000 0.035 0.000 0.815 92 A HN 0.445 nan 8.150 nan 0.000 0.443 93 A N -0.948 121.935 122.820 0.104 0.000 1.877 93 A HA -0.033 4.293 4.320 0.009 0.000 0.216 93 A C 2.011 179.686 177.584 0.153 0.000 1.186 93 A CA 1.591 53.713 52.037 0.142 0.000 0.620 93 A CB -0.771 18.351 19.000 0.202 0.000 0.822 93 A HN 0.665 nan 8.150 nan 0.000 0.443 94 F N 1.576 121.540 119.950 0.023 0.000 2.065 94 F HA -0.240 4.295 4.527 0.013 0.000 0.298 94 F C 2.328 178.013 175.800 -0.191 0.000 1.112 94 F CA 2.352 60.221 58.000 -0.219 0.000 1.212 94 F CB -0.233 38.537 39.000 -0.384 0.000 0.975 94 F HN 0.327 nan 8.300 nan 0.000 0.476 95 E N 0.492 120.523 120.200 -0.282 0.000 2.110 95 E HA -0.226 4.129 4.350 0.009 0.000 0.193 95 E C 2.163 178.599 176.600 -0.274 0.000 0.988 95 E CA 1.308 57.505 56.400 -0.338 0.000 0.804 95 E CB -0.568 29.052 29.700 -0.133 0.000 0.745 95 E HN 0.529 nan 8.360 nan 0.000 0.458 96 K N 0.745 121.047 120.400 -0.164 0.000 2.097 96 K HA -0.052 4.274 4.320 0.009 0.000 0.206 96 K C 2.448 178.959 176.600 -0.148 0.000 1.049 96 K CA 1.068 57.286 56.287 -0.115 0.000 0.933 96 K CB -0.050 32.424 32.500 -0.043 0.000 0.717 96 K HN -0.055 nan 8.250 nan 0.000 0.442 97 S N 1.379 116.963 115.700 -0.194 0.000 2.356 97 S HA -0.079 4.397 4.470 0.009 0.000 0.223 97 S C 1.902 176.329 174.600 -0.289 0.000 1.032 97 S CA 0.918 59.001 58.200 -0.196 0.000 1.005 97 S CB -0.170 62.937 63.200 -0.155 0.000 0.867 97 S HN 0.195 nan 8.310 nan 0.000 0.449 98 L N 1.212 122.145 121.223 -0.483 0.000 1.970 98 L HA -0.215 4.131 4.340 0.009 0.000 0.212 98 L C 2.768 179.485 176.870 -0.255 0.000 1.071 98 L CA 2.035 56.615 54.840 -0.433 0.000 0.751 98 L CB -0.725 41.000 42.059 -0.556 0.000 0.889 98 L HN 0.464 nan 8.230 nan 0.000 0.432 99 E N 0.375 120.445 120.200 -0.216 0.000 2.097 99 E HA -0.274 4.082 4.350 0.009 0.000 0.196 99 E C 2.289 178.825 176.600 -0.105 0.000 1.000 99 E CA 1.492 57.809 56.400 -0.138 0.000 0.804 99 E CB -0.009 29.620 29.700 -0.118 0.000 0.740 99 E HN 0.375 nan 8.360 nan 0.000 0.454 100 R N -0.095 120.344 120.500 -0.103 0.000 2.092 100 R HA -0.036 4.309 4.340 0.009 0.000 0.231 100 R C 2.576 178.831 176.300 -0.074 0.000 1.119 100 R CA 1.202 57.258 56.100 -0.073 0.000 0.970 100 R CB -0.247 30.019 30.300 -0.058 0.000 0.864 100 R HN 0.276 nan 8.270 nan 0.000 0.440 101 L N 0.717 121.879 121.223 -0.102 0.000 2.376 101 L HA -0.073 4.273 4.340 0.009 0.000 0.219 101 L C 0.425 177.235 176.870 -0.099 0.000 1.133 101 L CA 0.601 55.381 54.840 -0.099 0.000 0.816 101 L CB -0.192 41.791 42.059 -0.127 0.000 0.933 101 L HN 0.246 nan 8.230 nan 0.000 0.449 102 Q N 0.108 119.847 119.800 -0.103 0.000 2.468 102 Q HA -0.195 4.151 4.340 0.009 0.000 0.289 102 Q C -0.760 175.174 176.000 -0.110 0.000 1.299 102 Q CA 0.355 56.104 55.803 -0.091 0.000 0.838 102 Q CB -1.551 27.148 28.738 -0.064 0.000 1.195 102 Q HN 0.432 nan 8.270 nan 0.000 0.456 103 L N -0.844 120.287 121.223 -0.153 0.000 2.322 103 L HA 0.374 4.720 4.340 0.009 0.000 0.269 103 L C 1.008 177.786 176.870 -0.153 0.000 1.012 103 L CA -0.853 53.871 54.840 -0.193 0.000 0.815 103 L CB 1.147 43.034 42.059 -0.287 0.000 1.295 103 L HN 0.040 nan 8.230 nan 0.000 0.438 104 D N -0.168 120.180 120.400 -0.087 0.000 2.327 104 D HA 0.049 4.694 4.640 0.009 0.000 0.205 104 D C -0.564 175.801 176.300 0.108 0.000 0.989 104 D CA 0.978 54.993 54.000 0.024 0.000 0.873 104 D CB 0.626 41.491 40.800 0.109 0.000 0.955 104 D HN 0.431 nan 8.370 nan 0.000 0.515 105 Y N -1.401 118.860 120.300 -0.065 0.000 2.597 105 Y HA 0.576 5.132 4.550 0.009 0.000 0.340 105 Y C -1.499 174.379 175.900 -0.036 0.000 1.097 105 Y CA -1.316 56.770 58.100 -0.023 0.000 1.037 105 Y CB 1.047 39.480 38.460 -0.045 0.000 1.305 105 Y HN -0.358 nan 8.280 nan 0.000 0.463 106 L N 2.506 123.749 121.223 0.033 0.000 2.331 106 L HA 0.344 4.689 4.340 0.009 0.000 0.275 106 L C 0.096 176.934 176.870 -0.053 0.000 1.022 106 L CA -0.699 54.092 54.840 -0.083 0.000 0.812 106 L CB 1.899 44.012 42.059 0.090 0.000 1.257 106 L HN 0.887 nan 8.230 nan 0.000 0.435 107 D N 1.387 121.623 120.400 -0.274 0.000 2.137 107 D HA 0.003 4.649 4.640 0.009 0.000 0.202 107 D C -0.005 176.042 176.300 -0.423 0.000 0.970 107 D CA 1.258 54.937 54.000 -0.534 0.000 0.837 107 D CB 0.632 40.658 40.800 -1.290 0.000 0.981 107 D HN 0.035 nan 8.370 nan 0.000 0.475 108 L N -0.391 120.704 121.223 -0.214 0.000 2.422 108 L HA 0.395 4.740 4.340 0.009 0.000 0.264 108 L C -1.913 175.063 176.870 0.176 0.000 0.984 108 L CA -1.077 53.796 54.840 0.055 0.000 0.819 108 L CB 2.262 44.449 42.059 0.213 0.000 1.330 108 L HN -0.165 nan 8.230 nan 0.000 0.410 109 Y N 4.456 124.758 120.300 0.003 0.000 2.354 109 Y HA 0.691 5.246 4.550 0.008 0.000 0.330 109 Y C -1.613 174.289 175.900 0.003 0.000 1.011 109 Y CA -1.005 57.097 58.100 0.002 0.000 1.099 109 Y CB 1.547 39.983 38.460 -0.040 0.000 1.179 109 Y HN 0.517 nan 8.280 nan 0.000 0.442 110 L N 6.563 127.610 121.223 -0.294 0.000 2.334 110 L HA 0.548 4.894 4.340 0.009 0.000 0.276 110 L C -0.312 176.347 176.870 -0.352 0.000 1.014 110 L CA -1.064 53.627 54.840 -0.249 0.000 0.815 110 L CB 2.012 43.935 42.059 -0.227 0.000 1.268 110 L HN 0.533 nan 8.230 nan 0.000 0.428 111 I N 1.858 122.334 120.570 -0.156 0.000 2.587 111 I HA -0.088 4.088 4.170 0.009 0.000 0.284 111 I C 1.264 177.374 176.117 -0.011 0.000 1.134 111 I CA 0.233 61.515 61.300 -0.031 0.000 1.410 111 I CB 0.568 38.654 38.000 0.144 0.000 1.392 111 I HN 0.724 nan 8.210 nan 0.000 0.545 112 H N 5.448 124.502 119.070 -0.028 0.000 2.293 112 H HA -0.059 4.503 4.556 0.009 0.000 0.300 112 H C -0.372 174.825 175.328 -0.218 0.000 1.082 112 H CA 1.588 57.590 56.048 -0.077 0.000 1.308 112 H CB 0.390 30.248 29.762 0.160 0.000 1.375 112 H HN 0.533 nan 8.280 nan 0.000 0.495 113 W N -1.562 119.902 121.300 0.273 0.000 3.033 113 W HA 0.249 4.914 4.660 0.009 0.000 0.336 113 W C -1.761 174.866 176.519 0.179 0.000 1.173 113 W CA -2.148 55.337 57.345 0.234 0.000 1.185 113 W CB 1.182 30.782 29.460 0.235 0.000 1.425 113 W HN -0.070 nan 8.180 nan 0.000 0.536 114 P HA -0.035 nan 4.420 nan 0.000 0.213 114 P C 0.983 178.055 177.300 -0.380 0.000 1.170 114 P CA 2.570 65.217 63.100 -0.756 0.000 0.893 114 P CB 0.289 30.846 31.700 -1.905 0.000 0.784 115 G N -0.227 108.298 108.800 -0.458 0.000 2.528 115 G HA2 -0.317 3.649 3.960 0.009 0.000 0.262 115 G HA3 -0.317 3.649 3.960 0.009 0.000 0.262 115 G C 0.723 175.379 174.900 -0.406 0.000 1.200 115 G CA 0.692 45.231 45.100 -0.934 0.000 0.951 115 G HN 0.311 nan 8.290 nan 0.000 0.566 116 K N -0.577 119.595 120.400 -0.380 0.000 2.287 116 K HA 0.297 4.623 4.320 0.009 0.000 0.199 116 K C 1.197 177.810 176.600 0.023 0.000 1.061 116 K CA 1.051 57.283 56.287 -0.092 0.000 0.976 116 K CB 0.454 32.885 32.500 -0.116 0.000 0.898 116 K HN 0.320 nan 8.250 nan 0.000 0.492 117 D N -0.774 119.620 120.400 -0.010 0.000 2.123 117 D HA 0.087 4.733 4.640 0.009 0.000 0.323 117 D C 0.868 177.121 176.300 -0.079 0.000 1.075 117 D CA 0.417 54.386 54.000 -0.052 0.000 0.892 117 D CB 0.690 41.475 40.800 -0.026 0.000 1.716 117 D HN -0.102 nan 8.370 nan 0.000 0.531 118 K N 0.431 120.845 120.400 0.023 0.000 2.367 118 K HA 0.061 4.386 4.320 0.009 0.000 0.194 118 K C 1.624 178.308 176.600 0.140 0.000 1.027 118 K CA 0.010 56.345 56.287 0.080 0.000 1.075 118 K CB 0.419 33.013 32.500 0.156 0.000 0.845 118 K HN 0.257 nan 8.250 nan 0.000 0.529 119 Y N 0.093 120.484 120.300 0.151 0.000 2.373 119 Y HA 0.016 4.570 4.550 0.007 0.000 0.293 119 Y C 1.470 177.541 175.900 0.286 0.000 1.129 119 Y CA 0.596 58.839 58.100 0.238 0.000 1.226 119 Y CB -0.202 38.404 38.460 0.244 0.000 1.000 119 Y HN -0.193 nan 8.280 nan 0.000 0.549 120 K N 0.569 120.901 120.400 -0.113 0.000 2.057 120 K HA -0.132 4.194 4.320 0.009 0.000 0.206 120 K C 1.538 178.251 176.600 0.189 0.000 1.050 120 K CA 1.557 57.875 56.287 0.052 0.000 0.935 120 K CB -0.171 32.250 32.500 -0.131 0.000 0.715 120 K HN 0.303 nan 8.250 nan 0.000 0.439 121 D N 0.203 120.685 120.400 0.137 0.000 2.144 121 D HA -0.087 4.559 4.640 0.009 0.000 0.200 121 D C 1.800 178.265 176.300 0.275 0.000 0.978 121 D CA 1.204 55.325 54.000 0.201 0.000 0.833 121 D CB -0.118 40.781 40.800 0.165 0.000 0.961 121 D HN 0.130 nan 8.370 nan 0.000 0.470 122 T N 0.357 115.066 114.554 0.259 0.000 2.788 122 T HA -0.165 4.191 4.350 0.009 0.000 0.268 122 T C 1.638 176.486 174.700 0.247 0.000 1.044 122 T CA 0.645 62.888 62.100 0.238 0.000 1.139 122 T CB -0.246 68.783 68.868 0.268 0.000 0.867 122 T HN 0.372 nan 8.240 nan 0.000 0.454 123 W N 2.382 123.771 121.300 0.149 0.000 2.335 123 W HA -0.142 4.519 4.660 0.001 0.000 0.311 123 W C 2.294 178.876 176.519 0.105 0.000 1.213 123 W CA 1.065 58.476 57.345 0.110 0.000 1.274 123 W CB -0.292 29.245 29.460 0.128 0.000 1.148 123 W HN 0.178 nan 8.180 nan 0.000 0.498 124 R N 0.092 120.683 120.500 0.151 0.000 2.139 124 R HA -0.196 4.149 4.340 0.009 0.000 0.243 124 R C 2.348 178.740 176.300 0.153 0.000 1.145 124 R CA 1.724 57.909 56.100 0.142 0.000 0.976 124 R CB -0.696 29.756 30.300 0.255 0.000 0.866 124 R HN 0.180 nan 8.270 nan 0.000 0.449 125 A N 0.942 123.797 122.820 0.058 0.000 1.897 125 A HA -0.076 4.249 4.320 0.009 0.000 0.215 125 A C 2.161 179.586 177.584 -0.264 0.000 1.181 125 A CA 0.827 52.707 52.037 -0.262 0.000 0.620 125 A CB -0.370 18.428 19.000 -0.336 0.000 0.821 125 A HN 0.145 nan 8.150 nan 0.000 0.443 126 L N -0.507 120.530 121.223 -0.310 0.000 2.017 126 L HA -0.220 4.126 4.340 0.009 0.000 0.208 126 L C 2.567 179.147 176.870 -0.484 0.000 1.073 126 L CA 1.865 56.442 54.840 -0.438 0.000 0.745 126 L CB -1.053 40.633 42.059 -0.622 0.000 0.894 126 L HN 0.493 nan 8.230 nan 0.000 0.432 127 E N 0.257 120.088 120.200 -0.616 0.000 2.097 127 E HA -0.276 4.079 4.350 0.009 0.000 0.196 127 E C 2.216 178.730 176.600 -0.143 0.000 1.000 127 E CA 1.275 57.431 56.400 -0.406 0.000 0.804 127 E CB -0.133 29.361 29.700 -0.343 0.000 0.740 127 E HN 0.323 nan 8.360 nan 0.000 0.454 128 K N 1.406 121.738 120.400 -0.113 0.000 2.062 128 K HA -0.135 4.190 4.320 0.009 0.000 0.205 128 K C 2.129 178.679 176.600 -0.083 0.000 1.051 128 K CA 0.855 57.120 56.287 -0.038 0.000 0.941 128 K CB -0.115 32.413 32.500 0.047 0.000 0.719 128 K HN 0.137 nan 8.250 nan 0.000 0.440 129 L N 0.137 121.253 121.223 -0.179 0.000 2.017 129 L HA -0.196 4.149 4.340 0.009 0.000 0.208 129 L C 2.584 179.332 176.870 -0.203 0.000 1.073 129 L CA 1.605 56.292 54.840 -0.256 0.000 0.745 129 L CB -0.855 40.877 42.059 -0.546 0.000 0.894 129 L HN 0.156 nan 8.230 nan 0.000 0.432 130 Y N 1.209 121.338 120.300 -0.285 0.000 2.029 130 Y HA -0.429 4.129 4.550 0.013 0.000 0.269 130 Y C 2.720 178.541 175.900 -0.133 0.000 1.201 130 Y CA 2.162 60.142 58.100 -0.200 0.000 1.115 130 Y CB -0.166 38.170 38.460 -0.206 0.000 0.945 130 Y HN -0.012 nan 8.280 nan 0.000 0.497 131 K N -0.431 119.985 120.400 0.027 0.000 2.097 131 K HA -0.182 4.144 4.320 0.009 0.000 0.206 131 K C 1.419 177.970 176.600 -0.081 0.000 1.049 131 K CA 1.585 57.866 56.287 -0.009 0.000 0.933 131 K CB -0.174 32.350 32.500 0.040 0.000 0.717 131 K HN 0.362 nan 8.250 nan 0.000 0.442 132 D N -0.800 119.550 120.400 -0.084 0.000 2.348 132 D HA -0.006 4.640 4.640 0.009 0.000 0.216 132 D C 0.848 177.083 176.300 -0.108 0.000 0.970 132 D CA 1.012 54.966 54.000 -0.077 0.000 0.889 132 D CB 0.279 41.046 40.800 -0.055 0.000 0.912 132 D HN 0.406 nan 8.370 nan 0.000 0.524 133 G N 0.791 109.481 108.800 -0.183 0.000 2.137 133 G HA2 -0.346 3.620 3.960 0.009 0.000 0.237 133 G HA3 -0.346 3.620 3.960 0.009 0.000 0.237 133 G C 1.063 175.876 174.900 -0.144 0.000 1.002 133 G CA 0.332 45.302 45.100 -0.216 0.000 0.702 133 G HN 0.350 nan 8.290 nan 0.000 0.515 134 K N -0.809 119.528 120.400 -0.104 0.000 2.323 134 K HA 0.319 4.645 4.320 0.009 0.000 0.197 134 K C 0.858 177.500 176.600 0.070 0.000 1.043 134 K CA 0.751 57.063 56.287 0.041 0.000 0.997 134 K CB 0.524 33.094 32.500 0.117 0.000 0.807 134 K HN 0.564 nan 8.250 nan 0.000 0.497 135 I N 0.187 120.692 120.570 -0.108 0.000 2.533 135 I HA 0.263 4.438 4.170 0.009 0.000 0.290 135 I C 0.698 176.760 176.117 -0.091 0.000 1.056 135 I CA -0.718 60.540 61.300 -0.070 0.000 1.057 135 I CB 2.229 40.129 38.000 -0.166 0.000 1.240 135 I HN -0.175 nan 8.210 nan 0.000 0.423 136 R N 3.205 123.690 120.500 -0.025 0.000 2.153 136 R HA 0.344 4.689 4.340 0.009 0.000 0.218 136 R C 0.391 176.766 176.300 0.125 0.000 1.072 136 R CA 0.607 56.677 56.100 -0.049 0.000 0.990 136 R CB 0.231 30.508 30.300 -0.038 0.000 0.889 136 R HN 0.746 nan 8.270 nan 0.000 0.452 137 A N 1.060 123.975 122.820 0.159 0.000 2.549 137 A HA 0.608 4.933 4.320 0.009 0.000 0.297 137 A C -0.964 176.712 177.584 0.153 0.000 1.061 137 A CA -0.860 51.295 52.037 0.196 0.000 0.690 137 A CB 1.344 20.445 19.000 0.169 0.000 1.287 137 A HN 0.249 nan 8.150 nan 0.000 0.402 138 I N -0.841 119.789 120.570 0.101 0.000 2.730 138 I HA 0.999 5.175 4.170 0.009 0.000 0.298 138 I C 0.066 176.338 176.117 0.258 0.000 1.089 138 I CA -0.669 60.686 61.300 0.092 0.000 1.041 138 I CB 2.301 40.200 38.000 -0.168 0.000 1.235 138 I HN 1.038 nan 8.210 nan 0.000 0.423 139 G N 3.147 112.134 108.800 0.312 0.000 2.570 139 G HA2 0.607 4.572 3.960 0.009 0.000 0.310 139 G HA3 0.607 4.572 3.960 0.009 0.000 0.310 139 G C -2.030 172.881 174.900 0.019 0.000 1.266 139 G CA -0.549 44.656 45.100 0.175 0.000 0.825 139 G HN 0.601 nan 8.290 nan 0.000 0.483 140 V N -0.644 119.135 119.914 -0.225 0.000 3.078 140 V HA 0.846 4.972 4.120 0.009 0.000 0.311 140 V C -0.694 175.218 176.094 -0.303 0.000 1.138 140 V CA -0.527 61.479 62.300 -0.490 0.000 1.007 140 V CB 2.280 33.412 31.823 -1.153 0.000 1.045 140 V HN 1.072 nan 8.190 nan 0.000 0.432 141 S N 2.966 118.516 115.700 -0.249 0.000 2.571 141 S HA 0.506 4.981 4.470 0.009 0.000 0.284 141 S C -0.180 174.404 174.600 -0.026 0.000 1.128 141 S CA -0.446 57.678 58.200 -0.127 0.000 0.970 141 S CB 0.750 63.804 63.200 -0.242 0.000 1.039 141 S HN 0.898 nan 8.310 nan 0.000 0.485 142 N N 1.766 120.467 118.700 0.003 0.000 2.754 142 N HA -0.163 4.582 4.740 0.009 0.000 0.248 142 N C -1.119 174.424 175.510 0.054 0.000 1.093 142 N CA 0.849 53.881 53.050 -0.031 0.000 0.699 142 N CB -1.638 36.548 38.487 -0.503 0.000 1.016 142 N HN 0.607 nan 8.380 nan 0.000 0.552 143 F N 0.915 120.748 119.950 -0.195 0.000 2.420 143 F HA 0.253 4.783 4.527 0.005 0.000 0.342 143 F C 1.361 177.120 175.800 -0.067 0.000 1.113 143 F CA -0.701 57.149 58.000 -0.251 0.000 1.059 143 F CB 1.051 39.895 39.000 -0.259 0.000 1.128 143 F HN -0.169 nan 8.300 nan 0.000 0.475 144 Q N 1.991 121.902 119.800 0.186 0.000 2.249 144 Q HA 0.177 4.523 4.340 0.009 0.000 0.226 144 Q C 1.233 177.143 176.000 -0.150 0.000 0.983 144 Q CA -0.315 55.502 55.803 0.025 0.000 0.930 144 Q CB 1.420 30.128 28.738 -0.049 0.000 1.193 144 Q HN 0.554 nan 8.270 nan 0.000 0.508 145 V N 0.748 120.517 119.914 -0.241 0.000 2.332 145 V HA -0.330 3.796 4.120 0.009 0.000 0.248 145 V C 2.230 178.076 176.094 -0.415 0.000 1.055 145 V CA 2.599 64.593 62.300 -0.509 0.000 1.038 145 V CB -1.164 30.318 31.823 -0.569 0.000 0.651 145 V HN 0.930 nan 8.190 nan 0.000 0.450 146 H N -0.183 118.687 119.070 -0.333 0.000 2.357 146 H HA -0.257 4.303 4.556 0.007 0.000 0.296 146 H C 2.159 177.332 175.328 -0.259 0.000 1.108 146 H CA 2.500 58.359 56.048 -0.314 0.000 1.273 146 H CB -0.575 28.991 29.762 -0.326 0.000 1.367 146 H HN 0.583 nan 8.280 nan 0.000 0.498 147 H N 0.150 118.856 119.070 -0.606 0.000 2.403 147 H HA 0.021 4.582 4.556 0.008 0.000 0.298 147 H C 2.575 177.837 175.328 -0.110 0.000 1.059 147 H CA 1.226 56.951 56.048 -0.538 0.000 1.363 147 H CB 0.041 29.118 29.762 -1.142 0.000 1.410 147 H HN 0.369 nan 8.280 nan 0.000 0.528 148 L N 0.887 122.162 121.223 0.087 0.000 2.017 148 L HA -0.180 4.165 4.340 0.009 0.000 0.208 148 L C 2.478 179.411 176.870 0.106 0.000 1.073 148 L CA 1.319 56.239 54.840 0.133 0.000 0.745 148 L CB -0.395 41.755 42.059 0.152 0.000 0.894 148 L HN 0.247 nan 8.230 nan 0.000 0.432 149 E N -0.145 120.072 120.200 0.029 0.000 2.070 149 E HA -0.303 4.052 4.350 0.009 0.000 0.197 149 E C 2.061 178.708 176.600 0.078 0.000 1.004 149 E CA 1.635 58.074 56.400 0.065 0.000 0.805 149 E CB -0.075 29.632 29.700 0.012 0.000 0.744 149 E HN 0.383 nan 8.360 nan 0.000 0.451 150 E N 1.011 121.268 120.200 0.096 0.000 2.047 150 E HA -0.174 4.182 4.350 0.009 0.000 0.191 150 E C 1.960 178.655 176.600 0.158 0.000 0.987 150 E CA 0.575 57.055 56.400 0.133 0.000 0.799 150 E CB -0.263 29.554 29.700 0.196 0.000 0.752 150 E HN 0.122 nan 8.360 nan 0.000 0.449 151 L N 0.258 121.623 121.223 0.237 0.000 2.021 151 L HA -0.215 4.131 4.340 0.009 0.000 0.215 151 L C 2.272 179.163 176.870 0.036 0.000 1.074 151 L CA 1.785 56.716 54.840 0.150 0.000 0.760 151 L CB -0.431 41.686 42.059 0.097 0.000 0.889 151 L HN 0.288 nan 8.230 nan 0.000 0.433 152 L N -1.214 120.028 121.223 0.032 0.000 2.275 152 L HA -0.211 4.134 4.340 0.009 0.000 0.215 152 L C 2.463 179.355 176.870 0.037 0.000 1.119 152 L CA 0.910 55.761 54.840 0.019 0.000 0.790 152 L CB -0.571 41.506 42.059 0.030 0.000 0.919 152 L HN 0.258 nan 8.230 nan 0.000 0.443 153 K N -0.052 120.377 120.400 0.048 0.000 2.059 153 K HA -0.210 4.116 4.320 0.009 0.000 0.212 153 K C 1.011 177.638 176.600 0.045 0.000 1.050 153 K CA 1.696 58.008 56.287 0.041 0.000 0.927 153 K CB -0.083 32.440 32.500 0.039 0.000 0.714 153 K HN 0.362 nan 8.250 nan 0.000 0.447 154 D N -0.947 119.489 120.400 0.060 0.000 2.500 154 D HA 0.126 4.771 4.640 0.009 0.000 0.217 154 D C -0.259 176.111 176.300 0.117 0.000 1.159 154 D CA -0.001 54.043 54.000 0.074 0.000 0.828 154 D CB 0.661 41.500 40.800 0.066 0.000 1.039 154 D HN 0.101 nan 8.370 nan 0.000 0.512 155 A N 1.175 124.073 122.820 0.130 0.000 2.498 155 A HA 0.019 4.344 4.320 0.009 0.000 0.239 155 A C 1.207 178.900 177.584 0.182 0.000 1.068 155 A CA 0.315 52.486 52.037 0.223 0.000 0.766 155 A CB 0.627 19.708 19.000 0.135 0.000 1.003 155 A HN 0.025 nan 8.150 nan 0.000 0.497 156 E N 1.144 121.472 120.200 0.214 0.000 2.140 156 E HA 0.088 4.444 4.350 0.009 0.000 0.191 156 E C -0.289 176.391 176.600 0.134 0.000 0.973 156 E CA 0.644 57.122 56.400 0.129 0.000 0.829 156 E CB 0.104 29.855 29.700 0.085 0.000 0.781 156 E HN 0.740 nan 8.360 nan 0.000 0.466 157 I N 1.774 122.478 120.570 0.224 0.000 2.378 157 I HA 0.152 4.327 4.170 0.009 0.000 0.291 157 I C -0.034 176.285 176.117 0.336 0.000 0.992 157 I CA -0.777 60.638 61.300 0.192 0.000 1.154 157 I CB 1.702 39.687 38.000 -0.026 0.000 1.315 157 I HN -0.167 nan 8.210 nan 0.000 0.448 158 K N 7.849 128.351 120.400 0.171 0.000 2.451 158 K HA 0.213 4.539 4.320 0.009 0.000 0.280 158 K C -2.294 174.451 176.600 0.241 0.000 1.020 158 K CA -1.194 55.132 56.287 0.064 0.000 1.008 158 K CB 0.546 32.930 32.500 -0.193 0.000 0.917 158 K HN 0.172 nan 8.250 nan 0.000 0.478 159 P HA -0.097 nan 4.420 nan 0.000 0.264 159 P C -0.128 177.300 177.300 0.213 0.000 1.183 159 P CA 0.488 63.601 63.100 0.022 0.000 0.763 159 P CB 0.509 31.961 31.700 -0.413 0.000 0.807 160 M N 1.538 121.229 119.600 0.152 0.000 2.394 160 M HA 0.038 4.524 4.480 0.009 0.000 0.266 160 M C 0.272 176.577 176.300 0.008 0.000 1.098 160 M CA 1.097 56.413 55.300 0.028 0.000 1.149 160 M CB 0.345 32.849 32.600 -0.161 0.000 1.369 160 M HN 0.057 nan 8.290 nan 0.000 0.450 161 V N 0.070 119.978 119.914 -0.010 0.000 2.876 161 V HA 0.326 4.452 4.120 0.009 0.000 0.312 161 V C -1.023 175.022 176.094 -0.081 0.000 1.085 161 V CA -1.054 61.220 62.300 -0.043 0.000 0.945 161 V CB 2.006 33.816 31.823 -0.022 0.000 1.017 161 V HN 0.224 nan 8.190 nan 0.000 0.428 162 N N 2.584 121.236 118.700 -0.081 0.000 2.491 162 N HA 0.309 5.055 4.740 0.009 0.000 0.274 162 N C -0.853 174.628 175.510 -0.049 0.000 1.023 162 N CA -0.434 52.561 53.050 -0.091 0.000 0.902 162 N CB 1.514 39.959 38.487 -0.070 0.000 1.267 162 N HN 0.812 nan 8.380 nan 0.000 0.503 163 Q N 4.170 123.959 119.800 -0.019 0.000 2.377 163 Q HA 0.299 4.644 4.340 0.009 0.000 0.249 163 Q C -0.742 175.365 176.000 0.179 0.000 1.005 163 Q CA -0.620 55.229 55.803 0.077 0.000 0.912 163 Q CB 0.768 29.563 28.738 0.095 0.000 1.223 163 Q HN 0.479 nan 8.270 nan 0.000 0.459 164 V N 0.681 120.601 119.914 0.010 0.000 2.960 164 V HA 0.522 4.647 4.120 0.009 0.000 0.315 164 V C -0.372 175.197 176.094 -0.874 0.000 1.087 164 V CA -1.156 61.001 62.300 -0.239 0.000 0.982 164 V CB 1.766 33.507 31.823 -0.137 0.000 1.039 164 V HN 0.835 nan 8.190 nan 0.000 0.437 165 E N 1.656 120.898 120.200 -1.597 0.000 2.417 165 E HA 0.276 4.632 4.350 0.009 0.000 0.261 165 E C -1.565 174.733 176.600 -0.502 0.000 1.000 165 E CA -0.103 55.377 56.400 -1.534 0.000 0.919 165 E CB 0.418 29.160 29.700 -1.597 0.000 0.955 165 E HN 0.695 nan 8.360 nan 0.000 0.455 166 F N 5.421 125.141 119.950 -0.384 0.000 2.573 166 F HA 0.399 4.933 4.527 0.011 0.000 0.316 166 F C -1.301 174.511 175.800 0.020 0.000 1.148 166 F CA -0.354 57.509 58.000 -0.228 0.000 0.940 166 F CB 1.217 40.150 39.000 -0.113 0.000 1.214 166 F HN 0.716 nan 8.300 nan 0.000 0.448 167 H N 2.842 121.568 119.070 -0.573 0.000 2.917 167 H HA 0.379 4.941 4.556 0.010 0.000 0.299 167 H C -2.909 172.138 175.328 -0.469 0.000 1.418 167 H CA -1.964 53.850 56.048 -0.391 0.000 1.138 167 H CB 0.478 30.126 29.762 -0.191 0.000 1.830 167 H HN 0.101 nan 8.280 nan 0.000 0.514 168 P HA -0.225 nan 4.420 nan 0.000 0.218 168 P C 1.208 178.395 177.300 -0.188 0.000 1.154 168 P CA 1.612 64.352 63.100 -0.600 0.000 0.872 168 P CB 0.176 31.502 31.700 -0.624 0.000 0.790 169 R N -1.555 118.976 120.500 0.051 0.000 2.316 169 R HA 0.124 4.469 4.340 0.009 0.000 0.202 169 R C 0.530 176.811 176.300 -0.032 0.000 1.029 169 R CA 0.324 56.477 56.100 0.089 0.000 1.018 169 R CB -0.751 29.660 30.300 0.185 0.000 0.888 169 R HN 0.245 nan 8.270 nan 0.000 0.471 170 L N 0.193 121.240 121.223 -0.294 0.000 2.666 170 L HA 0.135 4.481 4.340 0.009 0.000 0.258 170 L C 0.393 177.082 176.870 -0.302 0.000 0.991 170 L CA 0.071 54.714 54.840 -0.327 0.000 0.916 170 L CB 1.603 43.398 42.059 -0.440 0.000 1.199 170 L HN 0.015 nan 8.230 nan 0.000 0.439 171 T N -1.406 113.103 114.554 -0.076 0.000 3.054 171 T HA 0.155 4.510 4.350 0.009 0.000 0.255 171 T C 0.519 175.366 174.700 0.245 0.000 1.035 171 T CA 0.341 62.495 62.100 0.091 0.000 0.941 171 T CB 0.064 69.034 68.868 0.169 0.000 1.026 171 T HN 0.574 nan 8.240 nan 0.000 0.533 172 Q N 0.133 120.007 119.800 0.124 0.000 2.494 172 Q HA -0.243 4.103 4.340 0.009 0.000 0.266 172 Q C 0.974 176.997 176.000 0.039 0.000 1.053 172 Q CA 1.115 56.974 55.803 0.092 0.000 1.029 172 Q CB -1.659 27.160 28.738 0.135 0.000 1.423 172 Q HN 0.560 nan 8.270 nan 0.000 0.516 173 K N 1.811 122.231 120.400 0.034 0.000 2.001 173 K HA -0.231 4.095 4.320 0.009 0.000 0.214 173 K C 1.813 178.415 176.600 0.003 0.000 1.050 173 K CA 2.327 58.617 56.287 0.007 0.000 0.934 173 K CB -0.197 32.313 32.500 0.017 0.000 0.718 173 K HN 0.454 nan 8.250 nan 0.000 0.443 174 E N -0.417 119.791 120.200 0.014 0.000 2.097 174 E HA -0.228 4.127 4.350 0.009 0.000 0.196 174 E C 1.887 178.510 176.600 0.039 0.000 1.000 174 E CA 1.589 58.002 56.400 0.021 0.000 0.804 174 E CB -0.326 29.381 29.700 0.011 0.000 0.740 174 E HN 0.268 nan 8.360 nan 0.000 0.454 175 L N 0.892 122.130 121.223 0.024 0.000 2.179 175 L HA 0.047 4.392 4.340 0.009 0.000 0.208 175 L C 2.298 179.191 176.870 0.039 0.000 1.096 175 L CA 1.453 56.317 54.840 0.041 0.000 0.779 175 L CB -0.422 41.642 42.059 0.009 0.000 0.922 175 L HN 0.075 nan 8.230 nan 0.000 0.443 176 R N -0.353 120.132 120.500 -0.024 0.000 2.073 176 R HA -0.159 4.186 4.340 0.009 0.000 0.234 176 R C 1.826 178.104 176.300 -0.037 0.000 1.134 176 R CA 1.692 57.746 56.100 -0.076 0.000 0.952 176 R CB -0.436 29.779 30.300 -0.142 0.000 0.850 176 R HN 0.426 nan 8.270 nan 0.000 0.433 177 D N -0.283 120.114 120.400 -0.005 0.000 2.117 177 D HA -0.192 4.453 4.640 0.009 0.000 0.197 177 D C 1.667 177.981 176.300 0.023 0.000 0.987 177 D CA 1.119 55.121 54.000 0.004 0.000 0.829 177 D CB -0.439 40.370 40.800 0.016 0.000 0.961 177 D HN 0.238 nan 8.370 nan 0.000 0.460 178 Y N 1.060 121.335 120.300 -0.042 0.000 2.181 178 Y HA -0.268 4.284 4.550 0.004 0.000 0.288 178 Y C 2.417 178.288 175.900 -0.049 0.000 1.146 178 Y CA 1.391 59.467 58.100 -0.039 0.000 1.164 178 Y CB -0.294 38.148 38.460 -0.031 0.000 0.982 178 Y HN -0.021 nan 8.280 nan 0.000 0.515 179 C N 0.673 119.982 119.300 0.015 0.000 2.457 179 C HA -0.092 4.374 4.460 0.009 0.000 0.278 179 C C 2.618 177.534 174.990 -0.124 0.000 1.309 179 C CA 1.423 60.405 59.018 -0.060 0.000 1.735 179 C CB -0.910 26.827 27.740 -0.003 0.000 1.992 179 C HN 0.684 nan 8.230 nan 0.000 0.493 180 K N 1.871 122.211 120.400 -0.099 0.000 2.097 180 K HA 0.024 4.350 4.320 0.009 0.000 0.205 180 K C 1.849 178.379 176.600 -0.117 0.000 1.050 180 K CA 2.201 58.434 56.287 -0.090 0.000 0.938 180 K CB -1.049 31.413 32.500 -0.063 0.000 0.718 180 K HN 0.297 nan 8.250 nan 0.000 0.442 181 G N 0.026 108.733 108.800 -0.156 0.000 2.509 181 G HA2 -0.167 3.799 3.960 0.009 0.000 0.218 181 G HA3 -0.167 3.799 3.960 0.009 0.000 0.218 181 G C 1.197 175.952 174.900 -0.241 0.000 1.124 181 G CA 0.274 45.266 45.100 -0.181 0.000 0.776 181 G HN 0.354 nan 8.290 nan 0.000 0.547 182 Q N -0.345 119.271 119.800 -0.307 0.000 2.282 182 Q HA 0.178 4.523 4.340 0.009 0.000 0.206 182 Q C 1.538 177.406 176.000 -0.220 0.000 0.878 182 Q CA 0.409 56.027 55.803 -0.309 0.000 0.944 182 Q CB 0.715 29.194 28.738 -0.433 0.000 1.100 182 Q HN 0.447 nan 8.270 nan 0.000 0.509 183 G N 2.132 110.841 108.800 -0.153 0.000 2.283 183 G HA2 -0.278 3.687 3.960 0.009 0.000 0.280 183 G HA3 -0.278 3.687 3.960 0.009 0.000 0.280 183 G C 0.048 174.941 174.900 -0.012 0.000 1.029 183 G CA 0.241 45.292 45.100 -0.083 0.000 0.840 183 G HN 0.336 nan 8.290 nan 0.000 0.505 184 I N 0.073 120.611 120.570 -0.053 0.000 2.321 184 I HA 0.323 4.499 4.170 0.009 0.000 0.291 184 I C 0.416 176.509 176.117 -0.041 0.000 0.998 184 I CA -0.876 60.415 61.300 -0.015 0.000 1.227 184 I CB 1.659 39.631 38.000 -0.047 0.000 1.368 184 I HN 0.123 nan 8.210 nan 0.000 0.466 185 Q N 5.885 125.658 119.800 -0.045 0.000 2.288 185 Q HA 0.349 4.694 4.340 0.009 0.000 0.258 185 Q C -1.133 174.809 176.000 -0.097 0.000 0.957 185 Q CA -0.191 55.558 55.803 -0.091 0.000 0.919 185 Q CB 1.149 29.803 28.738 -0.140 0.000 1.185 185 Q HN 0.533 nan 8.270 nan 0.000 0.408 186 L N 3.529 124.685 121.223 -0.113 0.000 2.397 186 L HA 0.355 4.700 4.340 0.009 0.000 0.271 186 L C -0.230 176.567 176.870 -0.122 0.000 1.148 186 L CA 0.470 55.229 54.840 -0.136 0.000 0.825 186 L CB 0.980 42.910 42.059 -0.216 0.000 1.117 186 L HN 0.771 nan 8.230 nan 0.000 0.456 187 E N 3.006 123.154 120.200 -0.087 0.000 2.248 187 E HA 0.654 5.010 4.350 0.009 0.000 0.267 187 E C -1.479 175.127 176.600 0.011 0.000 0.877 187 E CA -1.070 55.312 56.400 -0.029 0.000 0.759 187 E CB 1.690 31.389 29.700 -0.001 0.000 1.182 187 E HN 0.693 nan 8.360 nan 0.000 0.418 188 A N 5.807 128.670 122.820 0.071 0.000 2.269 188 A HA 0.340 4.666 4.320 0.009 0.000 0.302 188 A C -0.531 177.207 177.584 0.257 0.000 1.266 188 A CA -0.744 51.395 52.037 0.170 0.000 0.894 188 A CB 0.071 19.273 19.000 0.336 0.000 1.147 188 A HN 0.620 nan 8.150 nan 0.000 0.537 189 W N 1.055 122.447 121.300 0.153 0.000 2.436 189 W HA 0.512 5.176 4.660 0.008 0.000 0.347 189 W C -0.114 176.536 176.519 0.219 0.000 1.136 189 W CA -0.428 57.007 57.345 0.149 0.000 1.286 189 W CB 0.328 29.842 29.460 0.089 0.000 1.253 189 W HN 0.799 nan 8.180 nan 0.000 0.617 190 S N 2.307 118.421 115.700 0.690 0.000 3.550 190 S HA -0.171 4.304 4.470 0.009 0.000 0.372 190 S C -1.195 173.598 174.600 0.322 0.000 0.966 190 S CA 0.800 59.296 58.200 0.493 0.000 1.229 190 S CB -1.173 62.394 63.200 0.610 0.000 0.917 190 S HN 0.518 nan 8.310 nan 0.000 0.496 191 P HA -0.030 nan 4.420 nan 0.000 0.220 191 P C 1.014 178.432 177.300 0.197 0.000 1.148 191 P CA 0.813 64.079 63.100 0.276 0.000 0.803 191 P CB 0.049 31.899 31.700 0.251 0.000 0.782 192 L N -1.368 119.935 121.223 0.134 0.000 2.611 192 L HA 0.281 4.627 4.340 0.009 0.000 0.229 192 L C 1.380 178.226 176.870 -0.040 0.000 1.137 192 L CA -0.154 54.721 54.840 0.058 0.000 0.901 192 L CB -0.647 41.457 42.059 0.074 0.000 1.098 192 L HN -0.093 nan 8.230 nan 0.000 0.456 193 M N 1.380 120.906 119.600 -0.123 0.000 2.253 193 M HA -0.356 4.130 4.480 0.009 0.000 0.199 193 M C 0.214 176.465 176.300 -0.082 0.000 0.342 193 M CA 0.692 55.806 55.300 -0.310 0.000 0.417 193 M CB -0.884 31.365 32.600 -0.584 0.000 1.338 193 M HN 0.557 nan 8.290 nan 0.000 0.920 194 Q N -2.936 116.885 119.800 0.036 0.000 2.468 194 Q HA -0.268 4.077 4.340 0.009 0.000 0.256 194 Q C 0.909 176.916 176.000 0.012 0.000 0.984 194 Q CA 1.117 56.955 55.803 0.057 0.000 1.110 194 Q CB -2.476 26.315 28.738 0.088 0.000 1.527 194 Q HN 1.411 nan 8.270 nan 0.000 0.535 195 G N -0.491 108.306 108.800 -0.005 0.000 2.175 195 G HA2 -0.347 3.618 3.960 0.009 0.000 0.244 195 G HA3 -0.347 3.618 3.960 0.009 0.000 0.244 195 G C 0.510 175.393 174.900 -0.028 0.000 0.982 195 G CA 0.403 45.497 45.100 -0.011 0.000 0.641 195 G HN 0.418 nan 8.290 nan 0.000 0.527 196 Q N -0.651 119.120 119.800 -0.049 0.000 2.515 196 Q HA 0.362 4.707 4.340 0.009 0.000 0.212 196 Q C 2.111 178.074 176.000 -0.063 0.000 0.970 196 Q CA 0.491 56.262 55.803 -0.052 0.000 0.941 196 Q CB 0.105 28.809 28.738 -0.057 0.000 0.998 196 Q HN 0.632 nan 8.270 nan 0.000 0.518 197 L N -0.336 120.844 121.223 -0.072 0.000 2.766 197 L HA 0.137 4.482 4.340 0.009 0.000 0.242 197 L C 1.126 177.964 176.870 -0.054 0.000 1.136 197 L CA 0.014 54.808 54.840 -0.076 0.000 0.933 197 L CB 0.508 42.500 42.059 -0.111 0.000 1.241 197 L HN 0.211 nan 8.230 nan 0.000 0.522 198 L N -0.786 120.416 121.223 -0.036 0.000 2.599 198 L HA -0.010 4.336 4.340 0.009 0.000 0.230 198 L C 0.804 177.663 176.870 -0.018 0.000 1.141 198 L CA 0.435 55.262 54.840 -0.022 0.000 0.877 198 L CB -0.189 41.865 42.059 -0.008 0.000 1.009 198 L HN 0.151 nan 8.230 nan 0.000 0.447 199 D N -0.677 119.710 120.400 -0.022 0.000 2.369 199 D HA -0.004 4.642 4.640 0.009 0.000 0.211 199 D C 0.691 176.976 176.300 -0.025 0.000 1.077 199 D CA 0.081 54.069 54.000 -0.019 0.000 0.842 199 D CB 0.091 40.881 40.800 -0.016 0.000 0.947 199 D HN 0.090 nan 8.370 nan 0.000 0.509 200 N N 1.731 120.410 118.700 -0.035 0.000 2.452 200 N HA -0.070 4.676 4.740 0.009 0.000 0.266 200 N C 1.091 176.581 175.510 -0.034 0.000 1.209 200 N CA 0.312 53.338 53.050 -0.041 0.000 0.929 200 N CB 0.844 39.294 38.487 -0.062 0.000 1.063 200 N HN 0.224 nan 8.380 nan 0.000 0.472 201 E N 2.759 122.943 120.200 -0.028 0.000 2.110 201 E HA -0.139 4.216 4.350 0.009 0.000 0.193 201 E C 1.585 178.172 176.600 -0.022 0.000 0.988 201 E CA 0.953 57.340 56.400 -0.021 0.000 0.804 201 E CB -0.110 29.580 29.700 -0.017 0.000 0.745 201 E HN 0.394 nan 8.360 nan 0.000 0.458 202 V N 1.703 121.599 119.914 -0.029 0.000 2.407 202 V HA -0.228 3.898 4.120 0.009 0.000 0.248 202 V C 2.360 178.436 176.094 -0.031 0.000 1.055 202 V CA 1.458 63.740 62.300 -0.029 0.000 1.049 202 V CB -0.441 31.359 31.823 -0.038 0.000 0.662 202 V HN 0.222 nan 8.190 nan 0.000 0.455 203 L N 0.132 121.328 121.223 -0.045 0.000 2.179 203 L HA -0.097 4.249 4.340 0.009 0.000 0.208 203 L C 2.766 179.630 176.870 -0.009 0.000 1.096 203 L CA 1.799 56.615 54.840 -0.041 0.000 0.779 203 L CB -0.656 41.360 42.059 -0.070 0.000 0.922 203 L HN 0.547 nan 8.230 nan 0.000 0.443 204 T N -2.059 112.487 114.554 -0.013 0.000 2.904 204 T HA -0.215 4.141 4.350 0.009 0.000 0.267 204 T C 1.850 176.549 174.700 -0.001 0.000 1.059 204 T CA 1.081 63.178 62.100 -0.005 0.000 1.137 204 T CB -0.164 68.698 68.868 -0.010 0.000 0.879 204 T HN 0.411 nan 8.240 nan 0.000 0.467 205 Q N 0.656 120.454 119.800 -0.003 0.000 2.170 205 Q HA -0.061 4.284 4.340 0.009 0.000 0.203 205 Q C 2.211 178.214 176.000 0.004 0.000 0.976 205 Q CA 1.486 57.286 55.803 -0.005 0.000 0.858 205 Q CB -0.453 28.280 28.738 -0.008 0.000 0.907 205 Q HN 0.675 nan 8.270 nan 0.000 0.433 206 I N 1.278 121.867 120.570 0.032 0.000 2.406 206 I HA -0.118 4.058 4.170 0.009 0.000 0.249 206 I C 2.577 178.791 176.117 0.161 0.000 1.122 206 I CA 0.774 62.129 61.300 0.092 0.000 1.431 206 I CB -0.309 37.767 38.000 0.127 0.000 1.087 206 I HN 0.239 nan 8.210 nan 0.000 0.424 207 A N 0.556 123.439 122.820 0.106 0.000 1.902 207 A HA -0.223 4.102 4.320 0.009 0.000 0.217 207 A C 2.180 179.783 177.584 0.032 0.000 1.181 207 A CA 1.629 53.713 52.037 0.079 0.000 0.623 207 A CB -0.538 18.479 19.000 0.029 0.000 0.818 207 A HN 0.407 nan 8.150 nan 0.000 0.443 208 E N -0.376 119.827 120.200 0.005 0.000 2.023 208 E HA -0.236 4.120 4.350 0.009 0.000 0.196 208 E C 2.126 178.699 176.600 -0.045 0.000 1.003 208 E CA 1.392 57.780 56.400 -0.020 0.000 0.809 208 E CB -0.200 29.487 29.700 -0.021 0.000 0.755 208 E HN 0.546 nan 8.360 nan 0.000 0.449 209 K N 0.334 120.684 120.400 -0.082 0.000 2.089 209 K HA -0.213 4.112 4.320 0.009 0.000 0.210 209 K C 1.838 178.303 176.600 -0.226 0.000 1.048 209 K CA 1.457 57.636 56.287 -0.181 0.000 0.926 209 K CB -0.102 32.229 32.500 -0.281 0.000 0.714 209 K HN 0.311 nan 8.250 nan 0.000 0.448 210 H N -0.087 118.985 119.070 0.003 0.000 2.548 210 H HA 0.100 4.662 4.556 0.010 0.000 0.265 210 H C 0.101 175.363 175.328 -0.110 0.000 0.969 210 H CA 0.251 56.290 56.048 -0.015 0.000 1.155 210 H CB 0.049 29.835 29.762 0.040 0.000 1.394 210 H HN 0.332 nan 8.280 nan 0.000 0.570 211 N N 1.474 120.165 118.700 -0.015 0.000 2.746 211 N HA -0.140 4.605 4.740 0.009 0.000 0.250 211 N C -0.761 174.672 175.510 -0.130 0.000 1.055 211 N CA 0.435 53.449 53.050 -0.060 0.000 0.699 211 N CB -0.162 38.295 38.487 -0.050 0.000 0.919 211 N HN 0.223 nan 8.380 nan 0.000 0.548 212 K N -0.067 120.253 120.400 -0.134 0.000 2.466 212 K HA 0.446 4.771 4.320 0.009 0.000 0.260 212 K C 0.124 176.663 176.600 -0.103 0.000 1.011 212 K CA -0.516 55.640 56.287 -0.218 0.000 0.871 212 K CB 1.473 33.680 32.500 -0.488 0.000 1.404 212 K HN 0.185 nan 8.250 nan 0.000 0.450 213 S N -0.897 114.752 115.700 -0.085 0.000 2.610 213 S HA 0.194 4.669 4.470 0.009 0.000 0.273 213 S C 1.378 175.976 174.600 -0.003 0.000 1.274 213 S CA -0.682 57.503 58.200 -0.026 0.000 1.023 213 S CB 1.099 64.297 63.200 -0.004 0.000 0.962 213 S HN 0.231 nan 8.310 nan 0.000 0.523 214 V N 2.313 122.232 119.914 0.008 0.000 2.370 214 V HA -0.283 3.843 4.120 0.009 0.000 0.252 214 V C 2.918 179.032 176.094 0.032 0.000 1.068 214 V CA 2.598 64.907 62.300 0.015 0.000 1.061 214 V CB -1.740 30.081 31.823 -0.002 0.000 0.656 214 V HN 1.029 nan 8.190 nan 0.000 0.455 215 A N -1.196 121.648 122.820 0.041 0.000 1.930 215 A HA -0.269 4.056 4.320 0.009 0.000 0.217 215 A C 2.161 179.811 177.584 0.111 0.000 1.175 215 A CA 1.831 53.911 52.037 0.071 0.000 0.627 215 A CB -0.419 18.625 19.000 0.073 0.000 0.815 215 A HN 0.629 nan 8.150 nan 0.000 0.443 216 Q N -0.484 119.370 119.800 0.090 0.000 2.050 216 Q HA -0.119 4.227 4.340 0.009 0.000 0.202 216 Q C 2.166 178.322 176.000 0.260 0.000 0.980 216 Q CA 1.700 57.580 55.803 0.128 0.000 0.840 216 Q CB -0.406 28.322 28.738 -0.017 0.000 0.898 216 Q HN 0.484 nan 8.270 nan 0.000 0.424 217 V N 1.249 121.299 119.914 0.226 0.000 2.220 217 V HA -0.316 3.809 4.120 0.009 0.000 0.246 217 V C 2.190 178.408 176.094 0.206 0.000 1.049 217 V CA 1.965 64.422 62.300 0.262 0.000 1.003 217 V CB -0.635 31.290 31.823 0.170 0.000 0.634 217 V HN 0.370 nan 8.190 nan 0.000 0.444 218 I N -0.596 120.051 120.570 0.129 0.000 2.113 218 I HA -0.335 3.840 4.170 0.009 0.000 0.242 218 I C 2.397 178.709 176.117 0.325 0.000 1.057 218 I CA 1.532 62.926 61.300 0.156 0.000 1.314 218 I CB -0.552 37.490 38.000 0.069 0.000 1.022 218 I HN 0.270 nan 8.210 nan 0.000 0.408 219 L N 0.313 121.694 121.223 0.262 0.000 2.042 219 L HA -0.211 4.134 4.340 0.009 0.000 0.210 219 L C 2.590 179.593 176.870 0.221 0.000 1.076 219 L CA 1.736 56.744 54.840 0.281 0.000 0.749 219 L CB -1.195 41.050 42.059 0.309 0.000 0.893 219 L HN 0.183 nan 8.230 nan 0.000 0.432 220 R N -1.389 119.194 120.500 0.140 0.000 2.096 220 R HA -0.246 4.099 4.340 0.009 0.000 0.235 220 R C 2.153 178.448 176.300 -0.008 0.000 1.127 220 R CA 1.333 57.395 56.100 -0.064 0.000 0.968 220 R CB -0.936 29.172 30.300 -0.320 0.000 0.861 220 R HN 0.454 nan 8.270 nan 0.000 0.440 221 W N 1.382 122.643 121.300 -0.065 0.000 2.342 221 W HA -0.180 4.486 4.660 0.010 0.000 0.297 221 W C 1.159 177.721 176.519 0.070 0.000 1.213 221 W CA 1.901 59.225 57.345 -0.036 0.000 1.251 221 W CB -0.195 29.288 29.460 0.039 0.000 1.136 221 W HN 0.139 nan 8.180 nan 0.000 0.526 222 D N 0.171 120.727 120.400 0.260 0.000 2.097 222 D HA -0.203 4.442 4.640 0.009 0.000 0.195 222 D C 2.371 178.663 176.300 -0.014 0.000 0.989 222 D CA 1.928 56.042 54.000 0.190 0.000 0.827 222 D CB -0.866 40.121 40.800 0.312 0.000 0.966 222 D HN 0.238 nan 8.370 nan 0.000 0.456 223 L N 0.567 121.755 121.223 -0.058 0.000 2.027 223 L HA -0.168 4.178 4.340 0.009 0.000 0.206 223 L C 2.490 179.142 176.870 -0.364 0.000 1.074 223 L CA 1.123 55.819 54.840 -0.240 0.000 0.745 223 L CB -0.512 41.422 42.059 -0.208 0.000 0.898 223 L HN 0.033 nan 8.230 nan 0.000 0.433 224 Q N -0.945 118.664 119.800 -0.317 0.000 2.291 224 Q HA -0.189 4.157 4.340 0.009 0.000 0.206 224 Q C 1.788 177.564 176.000 -0.374 0.000 0.976 224 Q CA 0.905 56.499 55.803 -0.349 0.000 0.875 224 Q CB -0.073 28.459 28.738 -0.344 0.000 0.927 224 Q HN 0.561 nan 8.270 nan 0.000 0.450 225 H N -0.778 118.100 119.070 -0.321 0.000 2.551 225 H HA 0.104 4.666 4.556 0.010 0.000 0.266 225 H C 1.024 176.215 175.328 -0.229 0.000 0.977 225 H CA 0.904 56.765 56.048 -0.312 0.000 1.163 225 H CB 0.445 29.940 29.762 -0.446 0.000 1.381 225 H HN 0.416 nan 8.280 nan 0.000 0.581 226 G N 0.930 109.661 108.800 -0.116 0.000 2.256 226 G HA2 -0.233 3.732 3.960 0.009 0.000 0.272 226 G HA3 -0.233 3.732 3.960 0.009 0.000 0.272 226 G C -0.250 174.804 174.900 0.257 0.000 1.076 226 G CA 0.413 45.540 45.100 0.045 0.000 0.882 226 G HN 0.228 nan 8.290 nan 0.000 0.497 227 V N 0.551 120.557 119.914 0.153 0.000 2.378 227 V HA 0.503 4.628 4.120 0.009 0.000 0.288 227 V C 1.067 177.324 176.094 0.271 0.000 1.016 227 V CA -1.030 61.309 62.300 0.065 0.000 0.840 227 V CB 1.718 33.325 31.823 -0.361 0.000 0.994 227 V HN 0.343 nan 8.190 nan 0.000 0.431 228 V N 3.953 124.013 119.914 0.243 0.000 2.928 228 V HA 0.180 4.306 4.120 0.009 0.000 0.307 228 V C 0.695 176.869 176.094 0.134 0.000 1.105 228 V CA 0.876 63.295 62.300 0.199 0.000 1.223 228 V CB 1.131 32.923 31.823 -0.053 0.000 0.930 228 V HN 1.001 nan 8.190 nan 0.000 0.499 229 T N 4.241 118.855 114.554 0.100 0.000 2.903 229 T HA 0.721 5.076 4.350 0.009 0.000 0.299 229 T C -0.585 174.027 174.700 -0.147 0.000 1.093 229 T CA -0.548 61.564 62.100 0.019 0.000 1.002 229 T CB 1.098 70.006 68.868 0.066 0.000 1.127 229 T HN 0.639 nan 8.240 nan 0.000 0.488 230 I N 1.719 122.245 120.570 -0.074 0.000 2.933 230 I HA 0.431 4.606 4.170 0.009 0.000 0.306 230 I C -2.736 173.394 176.117 0.021 0.000 1.516 230 I CA -2.042 59.230 61.300 -0.046 0.000 0.819 230 I CB 1.216 39.265 38.000 0.081 0.000 2.085 230 I HN 0.266 nan 8.210 nan 0.000 0.621 231 P HA 0.046 nan 4.420 nan 0.000 0.269 231 P C -0.621 176.750 177.300 0.119 0.000 1.215 231 P CA 0.073 63.222 63.100 0.081 0.000 0.780 231 P CB 1.171 32.938 31.700 0.111 0.000 0.898 232 K N 1.483 121.950 120.400 0.112 0.000 2.207 232 K HA 0.548 4.874 4.320 0.009 0.000 0.255 232 K C -1.096 175.531 176.600 0.045 0.000 0.941 232 K CA -0.503 55.830 56.287 0.078 0.000 0.825 232 K CB 1.373 33.915 32.500 0.070 0.000 1.119 232 K HN 0.469 nan 8.250 nan 0.000 0.430 233 S N 3.365 119.071 115.700 0.011 0.000 2.550 233 S HA 0.504 4.979 4.470 0.009 0.000 0.270 233 S C -0.495 174.078 174.600 -0.045 0.000 1.145 233 S CA -0.589 57.598 58.200 -0.022 0.000 0.852 233 S CB 0.975 64.156 63.200 -0.032 0.000 1.119 233 S HN 0.532 nan 8.310 nan 0.000 0.465 234 I N 2.141 122.680 120.570 -0.052 0.000 4.082 234 I HA 0.367 4.542 4.170 0.009 0.000 0.337 234 I C -0.165 175.925 176.117 -0.045 0.000 1.352 234 I CA 0.390 61.662 61.300 -0.047 0.000 1.097 234 I CB 0.119 38.093 38.000 -0.043 0.000 1.048 234 I HN 0.458 nan 8.210 nan 0.000 0.393 235 K N 0.650 121.006 120.400 -0.074 0.000 2.274 235 K HA 0.244 4.570 4.320 0.009 0.000 0.262 235 K C 0.835 177.362 176.600 -0.121 0.000 0.961 235 K CA -0.288 55.946 56.287 -0.088 0.000 0.833 235 K CB 2.115 34.516 32.500 -0.166 0.000 1.102 235 K HN -0.011 nan 8.250 nan 0.000 0.436 236 E N 2.543 122.729 120.200 -0.023 0.000 2.106 236 E HA -0.256 4.099 4.350 0.009 0.000 0.192 236 E C 1.545 178.165 176.600 0.033 0.000 0.984 236 E CA 1.699 58.103 56.400 0.007 0.000 0.806 236 E CB 0.004 29.733 29.700 0.048 0.000 0.750 236 E HN 0.783 nan 8.360 nan 0.000 0.458 237 H N -0.521 118.569 119.070 0.034 0.000 2.491 237 H HA 0.062 4.624 4.556 0.010 0.000 0.290 237 H C 1.816 177.178 175.328 0.057 0.000 1.050 237 H CA 1.180 57.253 56.048 0.041 0.000 1.309 237 H CB -0.012 29.767 29.762 0.028 0.000 1.392 237 H HN 0.070 nan 8.280 nan 0.000 0.554 238 R N 0.287 120.541 120.500 -0.410 0.000 2.112 238 R HA 0.103 4.448 4.340 0.009 0.000 0.216 238 R C 2.242 178.547 176.300 0.007 0.000 1.080 238 R CA 1.000 56.976 56.100 -0.207 0.000 0.996 238 R CB -0.194 29.956 30.300 -0.250 0.000 0.902 238 R HN 0.358 nan 8.270 nan 0.000 0.449 239 I N 1.434 122.011 120.570 0.012 0.000 2.151 239 I HA -0.314 3.861 4.170 0.009 0.000 0.243 239 I C 2.367 178.650 176.117 0.277 0.000 1.080 239 I CA 1.610 62.983 61.300 0.121 0.000 1.339 239 I CB -0.266 37.700 38.000 -0.058 0.000 1.039 239 I HN 0.054 nan 8.210 nan 0.000 0.409 240 I N -0.012 120.666 120.570 0.180 0.000 2.142 240 I HA -0.294 3.881 4.170 0.009 0.000 0.240 240 I C 2.622 178.822 176.117 0.139 0.000 1.078 240 I CA 1.416 62.823 61.300 0.179 0.000 1.343 240 I CB -0.589 37.491 38.000 0.134 0.000 1.046 240 I HN 0.278 nan 8.210 nan 0.000 0.405 241 E N 1.359 121.627 120.200 0.114 0.000 2.065 241 E HA -0.300 4.056 4.350 0.009 0.000 0.201 241 E C 1.941 178.596 176.600 0.091 0.000 1.016 241 E CA 1.968 58.419 56.400 0.085 0.000 0.818 241 E CB -0.075 29.674 29.700 0.083 0.000 0.749 241 E HN 0.442 nan 8.360 nan 0.000 0.453 242 N N 0.236 119.034 118.700 0.164 0.000 2.149 242 N HA -0.164 4.582 4.740 0.009 0.000 0.188 242 N C 1.448 177.045 175.510 0.145 0.000 1.019 242 N CA 1.389 54.593 53.050 0.257 0.000 0.857 242 N CB -0.453 38.287 38.487 0.421 0.000 0.997 242 N HN 0.228 nan 8.380 nan 0.000 0.426 243 A N -0.186 122.614 122.820 -0.033 0.000 2.235 243 A HA -0.030 4.296 4.320 0.009 0.000 0.208 243 A C 0.715 178.145 177.584 -0.257 0.000 1.172 243 A CA 0.318 52.063 52.037 -0.486 0.000 0.786 243 A CB -0.068 18.731 19.000 -0.334 0.000 0.804 243 A HN 0.060 nan 8.150 nan 0.000 0.479 244 D N 0.645 120.968 120.400 -0.130 0.000 2.943 244 D HA 0.276 4.922 4.640 0.009 0.000 0.249 244 D C 0.653 176.878 176.300 -0.125 0.000 1.231 244 D CA -0.115 53.844 54.000 -0.068 0.000 0.979 244 D CB -0.435 40.357 40.800 -0.014 0.000 1.053 244 D HN 0.556 nan 8.370 nan 0.000 0.504 245 I N -3.066 117.301 120.570 -0.337 0.000 4.442 245 I HA 0.306 4.482 4.170 0.009 0.000 0.331 245 I C -0.017 175.868 176.117 -0.387 0.000 1.364 245 I CA -0.404 60.795 61.300 -0.169 0.000 1.207 245 I CB -0.077 37.780 38.000 -0.238 0.000 1.298 245 I HN -0.159 nan 8.210 nan 0.000 0.463 246 F N 2.724 122.713 119.950 0.064 0.000 2.664 246 F HA 0.199 4.732 4.527 0.009 0.000 0.301 246 F C 1.191 177.010 175.800 0.032 0.000 1.126 246 F CA -0.144 57.851 58.000 -0.009 0.000 1.373 246 F CB 0.032 38.998 39.000 -0.056 0.000 1.042 246 F HN 0.267 nan 8.300 nan 0.000 0.535 247 D N -0.136 120.388 120.400 0.206 0.000 2.556 247 D HA 0.094 4.739 4.640 0.009 0.000 0.237 247 D C -0.112 176.346 176.300 0.263 0.000 1.296 247 D CA -0.115 53.996 54.000 0.185 0.000 0.807 247 D CB -0.613 40.271 40.800 0.139 0.000 1.084 247 D HN 0.275 nan 8.370 nan 0.000 0.510 248 F N -0.269 119.638 119.950 -0.071 0.000 2.668 248 F HA 0.694 5.227 4.527 0.010 0.000 0.309 248 F C -1.605 174.109 175.800 -0.143 0.000 1.117 248 F CA -1.209 56.734 58.000 -0.096 0.000 0.951 248 F CB 1.446 40.369 39.000 -0.128 0.000 1.323 248 F HN -0.122 nan 8.300 nan 0.000 0.451 249 E N 2.331 122.304 120.200 -0.378 0.000 2.317 249 E HA 0.518 4.873 4.350 0.009 0.000 0.270 249 E C -1.833 174.495 176.600 -0.453 0.000 0.885 249 E CA -1.177 54.914 56.400 -0.515 0.000 0.760 249 E CB 2.421 31.967 29.700 -0.256 0.000 1.227 249 E HN 0.524 nan 8.360 nan 0.000 0.434 250 L N 2.618 123.578 121.223 -0.438 0.000 2.367 250 L HA 0.186 4.531 4.340 0.009 0.000 0.275 250 L C 0.658 177.492 176.870 -0.060 0.000 1.129 250 L CA -0.040 54.694 54.840 -0.176 0.000 0.839 250 L CB 0.613 42.598 42.059 -0.123 0.000 1.133 250 L HN 0.786 nan 8.230 nan 0.000 0.453 251 S N 2.149 117.877 115.700 0.045 0.000 2.603 251 S HA 0.111 4.587 4.470 0.009 0.000 0.268 251 S C 0.988 175.602 174.600 0.022 0.000 1.317 251 S CA -0.396 57.824 58.200 0.033 0.000 1.012 251 S CB 1.034 64.271 63.200 0.063 0.000 0.926 251 S HN 0.561 nan 8.310 nan 0.000 0.539 252 Q N 1.120 120.925 119.800 0.008 0.000 2.096 252 Q HA -0.254 4.092 4.340 0.009 0.000 0.208 252 Q C 2.047 178.072 176.000 0.041 0.000 0.993 252 Q CA 2.541 58.353 55.803 0.015 0.000 0.862 252 Q CB -0.719 28.026 28.738 0.010 0.000 0.915 252 Q HN 0.955 nan 8.270 nan 0.000 0.416 253 E N -0.339 119.887 120.200 0.043 0.000 2.086 253 E HA -0.289 4.067 4.350 0.009 0.000 0.205 253 E C 1.179 177.819 176.600 0.067 0.000 1.027 253 E CA 1.901 58.331 56.400 0.050 0.000 0.830 253 E CB -0.272 29.453 29.700 0.042 0.000 0.751 253 E HN 0.501 nan 8.360 nan 0.000 0.456 254 D N 0.167 120.617 120.400 0.083 0.000 2.084 254 D HA -0.158 4.488 4.640 0.009 0.000 0.196 254 D C 2.178 178.553 176.300 0.125 0.000 0.985 254 D CA 1.090 55.153 54.000 0.105 0.000 0.826 254 D CB -0.309 40.579 40.800 0.146 0.000 0.978 254 D HN 0.270 nan 8.370 nan 0.000 0.456 255 M N 1.219 120.898 119.600 0.133 0.000 2.082 255 M HA -0.155 4.330 4.480 0.009 0.000 0.258 255 M C 1.593 178.053 176.300 0.267 0.000 1.069 255 M CA 1.381 56.808 55.300 0.211 0.000 1.102 255 M CB -0.976 31.653 32.600 0.048 0.000 1.336 255 M HN -0.040 nan 8.290 nan 0.000 0.404 256 D N 0.055 120.555 120.400 0.167 0.000 2.117 256 D HA -0.103 4.543 4.640 0.009 0.000 0.198 256 D C 2.084 178.459 176.300 0.126 0.000 0.982 256 D CA 0.991 55.084 54.000 0.154 0.000 0.828 256 D CB -0.222 40.638 40.800 0.099 0.000 0.967 256 D HN 0.366 nan 8.370 nan 0.000 0.464 257 K N 0.287 120.741 120.400 0.089 0.000 2.044 257 K HA -0.126 4.200 4.320 0.009 0.000 0.210 257 K C 2.299 178.909 176.600 0.016 0.000 1.049 257 K CA 0.835 57.150 56.287 0.047 0.000 0.927 257 K CB -0.223 32.297 32.500 0.033 0.000 0.713 257 K HN 0.183 nan 8.250 nan 0.000 0.443 258 I N 1.276 121.848 120.570 0.004 0.000 2.179 258 I HA -0.285 3.891 4.170 0.009 0.000 0.242 258 I C 1.715 177.793 176.117 -0.064 0.000 1.088 258 I CA 1.263 62.458 61.300 -0.175 0.000 1.357 258 I CB -0.327 37.365 38.000 -0.513 0.000 1.051 258 I HN 0.108 nan 8.210 nan 0.000 0.409 259 D N 1.147 121.684 120.400 0.230 0.000 2.182 259 D HA -0.153 4.493 4.640 0.009 0.000 0.201 259 D C 2.087 178.464 176.300 0.128 0.000 0.986 259 D CA 1.428 55.609 54.000 0.302 0.000 0.847 259 D CB -0.178 40.842 40.800 0.366 0.000 0.942 259 D HN 0.360 nan 8.370 nan 0.000 0.467 260 A N -0.053 122.812 122.820 0.076 0.000 2.239 260 A HA 0.016 4.341 4.320 0.009 0.000 0.209 260 A C 1.996 179.583 177.584 0.005 0.000 1.171 260 A CA 0.256 52.316 52.037 0.039 0.000 0.768 260 A CB -0.535 18.485 19.000 0.034 0.000 0.790 260 A HN 0.230 nan 8.150 nan 0.000 0.478 261 L N -0.579 120.629 121.223 -0.026 0.000 2.395 261 L HA -0.024 4.321 4.340 0.009 0.000 0.218 261 L C 0.856 177.706 176.870 -0.035 0.000 1.130 261 L CA -0.135 54.672 54.840 -0.055 0.000 0.826 261 L CB -0.534 41.450 42.059 -0.125 0.000 0.941 261 L HN 0.368 nan 8.230 nan 0.000 0.451 262 N N 1.402 120.096 118.700 -0.011 0.000 2.447 262 N HA -0.068 4.677 4.740 0.009 0.000 0.263 262 N C 0.474 175.987 175.510 0.005 0.000 1.226 262 N CA 0.671 53.720 53.050 -0.002 0.000 0.906 262 N CB 0.540 39.040 38.487 0.022 0.000 1.060 262 N HN -0.006 nan 8.380 nan 0.000 0.468 263 K N 1.935 122.340 120.400 0.007 0.000 2.414 263 K HA 0.088 4.413 4.320 0.009 0.000 0.204 263 K C -0.745 175.865 176.600 0.017 0.000 1.026 263 K CA -0.278 56.018 56.287 0.015 0.000 1.108 263 K CB 0.122 32.634 32.500 0.019 0.000 0.855 263 K HN 0.633 nan 8.250 nan 0.000 0.517 264 D N 2.657 123.062 120.400 0.008 0.000 2.735 264 D HA -0.192 4.453 4.640 0.009 0.000 0.235 264 D C -0.209 176.103 176.300 0.019 0.000 1.175 264 D CA 1.185 55.188 54.000 0.005 0.000 0.683 264 D CB -0.711 40.096 40.800 0.012 0.000 1.008 264 D HN 0.533 nan 8.370 nan 0.000 0.416 265 E N 0.551 120.770 120.200 0.031 0.000 2.224 265 E HA 0.466 4.822 4.350 0.009 0.000 0.265 265 E C -0.693 175.988 176.600 0.136 0.000 0.878 265 E CA -0.855 55.591 56.400 0.077 0.000 0.759 265 E CB 1.473 31.220 29.700 0.078 0.000 1.164 265 E HN 0.039 nan 8.360 nan 0.000 0.414 266 R N 2.829 123.409 120.500 0.134 0.000 2.393 266 R HA 0.254 4.600 4.340 0.009 0.000 0.310 266 R C 0.690 177.107 176.300 0.196 0.000 0.968 266 R CA -0.386 55.823 56.100 0.181 0.000 0.867 266 R CB 1.784 32.189 30.300 0.174 0.000 1.124 266 R HN 0.580 nan 8.270 nan 0.000 0.450 267 V N -0.651 119.404 119.914 0.235 0.000 3.647 267 V HA 0.360 4.486 4.120 0.009 0.000 0.279 267 V C 0.614 176.901 176.094 0.322 0.000 1.314 267 V CA 0.467 62.897 62.300 0.217 0.000 1.125 267 V CB 0.351 32.258 31.823 0.140 0.000 0.907 267 V HN 0.715 nan 8.190 nan 0.000 0.434 268 G N 0.006 109.081 108.800 0.457 0.000 2.816 268 G HA2 0.692 4.658 3.960 0.009 0.000 0.288 268 G HA3 0.692 4.658 3.960 0.009 0.000 0.288 268 G C -3.233 171.998 174.900 0.551 0.000 1.334 268 G CA -1.857 43.606 45.100 0.605 0.000 0.978 268 G HN 0.169 nan 8.290 nan 0.000 0.493 269 P HA 0.070 nan 4.420 nan 0.000 0.267 269 P C -0.299 177.323 177.300 0.537 0.000 1.200 269 P CA -0.097 63.214 63.100 0.351 0.000 0.772 269 P CB 0.456 32.094 31.700 -0.102 0.000 0.855 270 N N 3.294 122.188 118.700 0.323 0.000 2.452 270 N HA 0.051 4.796 4.740 0.009 0.000 0.266 270 N C -1.210 174.512 175.510 0.352 0.000 1.175 270 N CA -1.439 51.797 53.050 0.310 0.000 0.945 270 N CB 0.533 39.126 38.487 0.178 0.000 1.063 270 N HN 0.285 nan 8.380 nan 0.000 0.472 271 P HA -0.118 nan 4.420 nan 0.000 0.222 271 P C -0.039 177.407 177.300 0.243 0.000 1.147 271 P CA 1.094 64.488 63.100 0.490 0.000 0.790 271 P CB 0.308 32.216 31.700 0.347 0.000 0.780 272 D N -0.355 120.178 120.400 0.221 0.000 2.347 272 D HA -0.036 4.610 4.640 0.009 0.000 0.213 272 D C 1.625 177.976 176.300 0.085 0.000 0.985 272 D CA 0.740 54.841 54.000 0.168 0.000 0.879 272 D CB 0.181 41.073 40.800 0.154 0.000 0.919 272 D HN 0.373 nan 8.370 nan 0.000 0.526 273 E N -0.433 119.811 120.200 0.073 0.000 2.399 273 E HA 0.060 4.416 4.350 0.009 0.000 0.205 273 E C 0.358 176.947 176.600 -0.018 0.000 0.906 273 E CA -0.257 56.159 56.400 0.027 0.000 0.998 273 E CB 0.692 30.415 29.700 0.039 0.000 1.002 273 E HN -0.043 nan 8.360 nan 0.000 0.501 274 L N 2.833 124.026 121.223 -0.051 0.000 2.382 274 L HA 0.148 4.493 4.340 0.009 0.000 0.259 274 L C -1.000 175.816 176.870 -0.089 0.000 1.291 274 L CA 0.520 55.285 54.840 -0.125 0.000 1.176 274 L CB -0.421 41.391 42.059 -0.413 0.000 1.373 274 L HN -0.027 nan 8.230 nan 0.000 0.426 275 L N 4.793 125.966 121.223 -0.084 0.000 2.287 275 L HA 0.538 4.883 4.340 0.009 0.000 0.287 275 L C -0.323 176.477 176.870 -0.116 0.000 1.022 275 L CA -0.620 54.094 54.840 -0.211 0.000 0.814 275 L CB 0.622 42.598 42.059 -0.139 0.000 1.217 275 L HN 0.347 nan 8.230 nan 0.000 0.420 276 F N 0.000 119.902 119.950 -0.080 0.000 2.286 276 F HA 0.000 4.533 4.527 0.010 0.000 0.279 276 F CA 0.000 57.953 58.000 -0.079 0.000 1.383 276 F CB 0.000 38.913 39.000 -0.145 0.000 1.145 276 F HN 0.000 nan 8.300 nan 0.000 0.574