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 3omw_1_D DATA FIRST_RESID 6 DATA SEQUENCE KLAVAVVCSS NMNRSMEAHN FLAKKGFNVR SYGTGERVKL PGMAFDKPNV DATA SEQUENCE YEFGTKYEDI YRDLESKDKE FYTQNGLLHM LDRNRRIKKC PERFQDTKEQ DATA SEQUENCE FDIIVTVEER VYDLVVMHME SMESVDNRPV HVLNVDVVDN AEDALMGAFV DATA SEQUENCE ITDMINMMAK STDLDNDIDE LIQEFEERRK RVILHSVLFY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.687 176.600 0.145 0.000 0.988 6 K CA 0.000 56.364 56.287 0.128 0.000 0.838 6 K CB 0.000 32.551 32.500 0.086 0.000 1.064 7 L N -1.569 119.774 121.223 0.201 0.000 2.267 7 L HA 0.994 5.337 4.340 0.005 0.000 0.264 7 L C -0.234 176.742 176.870 0.175 0.000 1.021 7 L CA -1.210 53.723 54.840 0.156 0.000 0.861 7 L CB 1.631 43.762 42.059 0.119 0.000 1.443 7 L HN 0.606 nan 8.230 nan 0.000 0.475 8 A N 0.525 123.446 122.820 0.168 0.000 2.331 8 A HA 0.807 5.130 4.320 0.005 0.000 0.320 8 A C -0.617 177.112 177.584 0.242 0.000 1.138 8 A CA -0.534 51.645 52.037 0.238 0.000 0.790 8 A CB 1.300 20.463 19.000 0.271 0.000 1.206 8 A HN 0.507 nan 8.150 nan 0.000 0.470 9 V N 0.180 120.186 119.914 0.152 0.000 3.126 9 V HA 0.953 5.076 4.120 0.005 0.000 0.314 9 V C 0.184 176.071 176.094 -0.345 0.000 1.138 9 V CA -0.382 61.879 62.300 -0.065 0.000 1.034 9 V CB 1.867 33.581 31.823 -0.181 0.000 1.075 9 V HN 1.538 nan 8.190 nan 0.000 0.442 10 A N 1.152 123.700 122.820 -0.454 0.000 2.488 10 A HA 0.814 5.137 4.320 0.005 0.000 0.295 10 A C -1.295 176.102 177.584 -0.312 0.000 1.045 10 A CA -0.465 51.215 52.037 -0.595 0.000 0.703 10 A CB 1.712 20.066 19.000 -1.076 0.000 1.271 10 A HN 0.758 nan 8.150 nan 0.000 0.400 11 V N 1.546 121.327 119.914 -0.222 0.000 2.547 11 V HA 0.756 4.879 4.120 0.005 0.000 0.299 11 V C -0.318 175.733 176.094 -0.073 0.000 1.040 11 V CA -0.614 61.606 62.300 -0.133 0.000 0.913 11 V CB 1.555 33.325 31.823 -0.089 0.000 0.992 11 V HN 0.775 nan 8.190 nan 0.000 0.449 12 V N 2.999 122.871 119.914 -0.070 0.000 2.668 12 V HA 0.603 4.726 4.120 0.005 0.000 0.304 12 V C -0.032 176.061 176.094 -0.000 0.000 1.071 12 V CA -0.473 61.803 62.300 -0.040 0.000 0.894 12 V CB 1.452 33.159 31.823 -0.193 0.000 1.008 12 V HN 1.236 nan 8.190 nan 0.000 0.425 13 C N 1.801 121.138 119.300 0.061 0.000 3.680 13 C HA 0.812 5.275 4.460 0.005 0.000 0.341 13 C C 1.767 176.831 174.990 0.124 0.000 3.788 13 C CA 0.384 59.448 59.018 0.076 0.000 1.552 13 C CB 1.153 28.937 27.740 0.074 0.000 4.276 13 C HN 0.776 nan 8.230 nan 0.000 0.531 14 S N 0.913 116.692 115.700 0.132 0.000 2.326 14 S HA 0.179 4.652 4.470 0.005 0.000 0.177 14 S C 0.794 175.547 174.600 0.255 0.000 1.249 14 S CA 1.001 59.303 58.200 0.171 0.000 1.797 14 S CB -0.815 62.467 63.200 0.137 0.000 0.744 14 S HN 0.918 nan 8.310 nan 0.000 0.375 15 S N 2.660 118.479 115.700 0.199 0.000 2.579 15 S HA 0.157 4.630 4.470 0.005 0.000 0.275 15 S C 0.372 175.047 174.600 0.125 0.000 1.345 15 S CA -0.305 57.978 58.200 0.139 0.000 1.031 15 S CB 0.287 63.528 63.200 0.069 0.000 0.892 15 S HN 0.593 nan 8.310 nan 0.000 0.529 16 N N 1.249 119.983 118.700 0.057 0.000 2.441 16 N HA 0.102 4.845 4.740 0.005 0.000 0.225 16 N C 0.626 176.214 175.510 0.130 0.000 1.208 16 N CA 0.160 53.290 53.050 0.134 0.000 0.847 16 N CB -0.306 38.278 38.487 0.162 0.000 1.121 16 N HN 0.470 nan 8.380 nan 0.000 0.479 17 M N -0.894 118.764 119.600 0.098 0.000 2.369 17 M HA 0.073 4.556 4.480 0.005 0.000 0.254 17 M C 1.757 178.077 176.300 0.033 0.000 1.136 17 M CA 0.950 56.297 55.300 0.079 0.000 1.190 17 M CB -1.015 31.634 32.600 0.082 0.000 1.289 17 M HN 0.358 nan 8.290 nan 0.000 0.468 18 N N -0.245 118.484 118.700 0.048 0.000 2.426 18 N HA 0.004 4.747 4.740 0.005 0.000 0.205 18 N C 1.867 177.402 175.510 0.041 0.000 1.040 18 N CA 0.094 53.167 53.050 0.039 0.000 0.990 18 N CB 0.606 39.122 38.487 0.048 0.000 1.215 18 N HN 0.078 nan 8.380 nan 0.000 0.491 19 R N 0.626 121.155 120.500 0.048 0.000 2.091 19 R HA -0.088 4.255 4.340 0.005 0.000 0.238 19 R C 2.474 178.800 176.300 0.043 0.000 1.136 19 R CA 2.079 58.205 56.100 0.044 0.000 0.959 19 R CB -0.211 30.114 30.300 0.041 0.000 0.856 19 R HN 0.404 nan 8.270 nan 0.000 0.437 20 S N -0.265 115.466 115.700 0.051 0.000 2.414 20 S HA -0.021 4.452 4.470 0.005 0.000 0.227 20 S C 1.960 176.611 174.600 0.085 0.000 1.022 20 S CA 0.622 58.857 58.200 0.057 0.000 0.958 20 S CB 0.061 63.301 63.200 0.067 0.000 0.797 20 S HN 0.082 nan 8.310 nan 0.000 0.493 21 M N 1.430 121.063 119.600 0.056 0.000 2.193 21 M HA 0.138 4.621 4.480 0.005 0.000 0.265 21 M C 2.317 178.641 176.300 0.040 0.000 1.071 21 M CA 1.403 56.714 55.300 0.019 0.000 1.140 21 M CB -1.283 31.267 32.600 -0.083 0.000 1.369 21 M HN 0.372 nan 8.290 nan 0.000 0.423 22 E N 0.805 121.030 120.200 0.042 0.000 2.038 22 E HA -0.141 4.212 4.350 0.005 0.000 0.195 22 E C 1.981 178.647 176.600 0.111 0.000 1.000 22 E CA 2.113 58.552 56.400 0.064 0.000 0.803 22 E CB -0.174 29.566 29.700 0.067 0.000 0.750 22 E HN 0.402 nan 8.360 nan 0.000 0.448 23 A N 0.428 123.302 122.820 0.090 0.000 1.902 23 A HA -0.255 4.068 4.320 0.005 0.000 0.217 23 A C 2.243 179.902 177.584 0.125 0.000 1.181 23 A CA 1.899 53.982 52.037 0.077 0.000 0.623 23 A CB -1.021 17.986 19.000 0.012 0.000 0.818 23 A HN 0.514 nan 8.150 nan 0.000 0.443 24 H N 0.769 119.846 119.070 0.012 0.000 2.290 24 H HA -0.172 4.387 4.556 0.005 0.000 0.298 24 H C 2.050 177.396 175.328 0.031 0.000 1.087 24 H CA 1.951 58.003 56.048 0.006 0.000 1.291 24 H CB -0.591 29.159 29.762 -0.021 0.000 1.369 24 H HN 0.651 nan 8.280 nan 0.000 0.492 25 N N -0.550 118.311 118.700 0.268 0.000 2.061 25 N HA -0.196 4.547 4.740 0.005 0.000 0.193 25 N C 2.176 177.750 175.510 0.107 0.000 1.030 25 N CA 1.294 54.425 53.050 0.134 0.000 0.856 25 N CB -0.371 38.121 38.487 0.008 0.000 1.023 25 N HN 0.289 nan 8.380 nan 0.000 0.424 26 F N 1.421 121.371 119.950 -0.000 0.000 2.051 26 F HA -0.088 4.443 4.527 0.006 0.000 0.296 26 F C 2.402 178.209 175.800 0.012 0.000 1.122 26 F CA 0.954 58.925 58.000 -0.049 0.000 1.201 26 F CB -0.186 38.730 39.000 -0.139 0.000 0.978 26 F HN -0.003 nan 8.300 nan 0.000 0.472 27 L N -0.232 121.184 121.223 0.321 0.000 2.081 27 L HA -0.296 4.047 4.340 0.005 0.000 0.212 27 L C 2.693 179.713 176.870 0.249 0.000 1.080 27 L CA 1.158 56.168 54.840 0.284 0.000 0.754 27 L CB -1.113 41.008 42.059 0.103 0.000 0.893 27 L HN 0.227 nan 8.230 nan 0.000 0.433 28 A N 0.039 122.956 122.820 0.163 0.000 1.902 28 A HA -0.212 4.110 4.320 0.005 0.000 0.217 28 A C 2.336 179.960 177.584 0.066 0.000 1.181 28 A CA 1.675 53.787 52.037 0.124 0.000 0.623 28 A CB -0.328 18.777 19.000 0.176 0.000 0.818 28 A HN 0.344 nan 8.150 nan 0.000 0.443 29 K N -0.544 119.872 120.400 0.027 0.000 2.148 29 K HA -0.050 4.273 4.320 0.005 0.000 0.204 29 K C 1.429 178.012 176.600 -0.029 0.000 1.050 29 K CA 0.938 57.199 56.287 -0.044 0.000 0.942 29 K CB -0.036 32.368 32.500 -0.161 0.000 0.724 29 K HN 0.142 nan 8.250 nan 0.000 0.446 30 K N -0.276 120.148 120.400 0.039 0.000 2.486 30 K HA -0.006 4.317 4.320 0.005 0.000 0.194 30 K C 1.118 177.576 176.600 -0.236 0.000 1.033 30 K CA 0.830 57.108 56.287 -0.014 0.000 1.004 30 K CB 0.488 33.088 32.500 0.166 0.000 0.798 30 K HN 0.445 nan 8.250 nan 0.000 0.495 31 G N 0.615 109.316 108.800 -0.164 0.000 2.179 31 G HA2 -0.224 3.739 3.960 0.005 0.000 0.220 31 G HA3 -0.224 3.739 3.960 0.005 0.000 0.220 31 G C -0.013 174.765 174.900 -0.204 0.000 0.990 31 G CA -0.479 44.499 45.100 -0.204 0.000 0.646 31 G HN 0.136 nan 8.290 nan 0.000 0.517 32 F N 0.862 120.825 119.950 0.021 0.000 2.406 32 F HA 0.510 5.039 4.527 0.004 0.000 0.327 32 F C 0.965 176.774 175.800 0.014 0.000 1.153 32 F CA -0.975 57.034 58.000 0.015 0.000 1.218 32 F CB 0.618 39.620 39.000 0.004 0.000 1.215 32 F HN 0.018 nan 8.300 nan 0.000 0.570 33 N N 1.965 120.828 118.700 0.271 0.000 2.968 33 N HA 0.133 4.876 4.740 0.005 0.000 0.271 33 N C -1.277 174.319 175.510 0.144 0.000 1.174 33 N CA 0.097 53.253 53.050 0.176 0.000 1.096 33 N CB 0.049 38.641 38.487 0.175 0.000 1.403 33 N HN 0.404 nan 8.380 nan 0.000 0.522 34 V N 3.107 123.048 119.914 0.046 0.000 2.667 34 V HA 0.648 4.771 4.120 0.005 0.000 0.308 34 V C -0.374 175.580 176.094 -0.232 0.000 1.048 34 V CA -0.618 61.600 62.300 -0.137 0.000 0.928 34 V CB 1.394 33.054 31.823 -0.271 0.000 1.004 34 V HN 0.547 nan 8.190 nan 0.000 0.444 35 R N 2.754 123.095 120.500 -0.265 0.000 2.836 35 R HA 0.822 5.165 4.340 0.005 0.000 0.269 35 R C -1.325 174.797 176.300 -0.297 0.000 1.010 35 R CA -0.340 55.655 56.100 -0.175 0.000 0.930 35 R CB 2.529 32.943 30.300 0.190 0.000 1.218 35 R HN 0.919 nan 8.270 nan 0.000 0.473 36 S N 0.142 115.660 115.700 -0.303 0.000 2.541 36 S HA 0.704 5.176 4.470 0.005 0.000 0.271 36 S C -1.488 172.820 174.600 -0.487 0.000 1.133 36 S CA -0.854 57.224 58.200 -0.203 0.000 0.876 36 S CB 1.316 64.585 63.200 0.116 0.000 1.105 36 S HN 0.474 nan 8.310 nan 0.000 0.470 37 Y N -0.401 119.974 120.300 0.124 0.000 2.644 37 Y HA 0.805 5.359 4.550 0.006 0.000 0.338 37 Y C 0.517 176.538 175.900 0.202 0.000 1.119 37 Y CA -0.675 57.546 58.100 0.202 0.000 1.060 37 Y CB 2.118 40.728 38.460 0.249 0.000 1.294 37 Y HN 1.131 nan 8.280 nan 0.000 0.472 38 G N -0.853 108.247 108.800 0.500 0.000 2.519 38 G HA2 0.479 4.442 3.960 0.005 0.000 0.307 38 G HA3 0.479 4.442 3.960 0.005 0.000 0.307 38 G C 0.067 175.125 174.900 0.264 0.000 1.266 38 G CA -0.327 45.038 45.100 0.442 0.000 0.970 38 G HN 0.709 nan 8.290 nan 0.000 0.481 39 T N -1.539 113.131 114.554 0.193 0.000 3.014 39 T HA 0.288 4.641 4.350 0.005 0.000 0.250 39 T C 1.392 176.123 174.700 0.051 0.000 1.060 39 T CA 0.697 62.850 62.100 0.087 0.000 1.040 39 T CB 0.021 68.950 68.868 0.102 0.000 0.971 39 T HN 0.890 nan 8.240 nan 0.000 0.497 40 G N 1.469 110.380 108.800 0.184 0.000 2.562 40 G HA2 0.163 4.126 3.960 0.005 0.000 0.233 40 G HA3 0.163 4.126 3.960 0.005 0.000 0.233 40 G C 0.777 175.768 174.900 0.152 0.000 1.266 40 G CA -0.381 44.846 45.100 0.210 0.000 0.852 40 G HN 0.167 nan 8.290 nan 0.000 0.581 41 E N 1.363 121.644 120.200 0.136 0.000 2.021 41 E HA -0.112 4.240 4.350 0.005 0.000 0.200 41 E C 1.519 178.251 176.600 0.221 0.000 1.015 41 E CA 1.213 57.675 56.400 0.104 0.000 0.824 41 E CB 0.036 29.791 29.700 0.092 0.000 0.762 41 E HN 0.480 nan 8.360 nan 0.000 0.454 42 R N -1.209 119.480 120.500 0.314 0.000 3.173 42 R HA 0.451 4.794 4.340 0.005 0.000 0.225 42 R C -0.749 175.786 176.300 0.392 0.000 1.587 42 R CA -0.634 55.709 56.100 0.405 0.000 1.033 42 R CB 1.110 31.524 30.300 0.190 0.000 1.804 42 R HN -0.166 nan 8.270 nan 0.000 0.526 43 V N 1.756 121.712 119.914 0.071 0.000 2.384 43 V HA 0.377 4.500 4.120 0.005 0.000 0.287 43 V C -0.901 175.220 176.094 0.045 0.000 1.020 43 V CA -0.662 61.592 62.300 -0.077 0.000 0.850 43 V CB 1.119 32.775 31.823 -0.279 0.000 0.987 43 V HN 0.650 nan 8.190 nan 0.000 0.436 44 K N 4.863 125.304 120.400 0.068 0.000 2.345 44 K HA 0.865 5.188 4.320 0.005 0.000 0.255 44 K C -1.699 174.961 176.600 0.100 0.000 0.934 44 K CA -0.828 55.497 56.287 0.063 0.000 0.801 44 K CB 2.166 34.702 32.500 0.059 0.000 1.137 44 K HN 0.303 nan 8.250 nan 0.000 0.424 45 L N 2.514 123.805 121.223 0.114 0.000 2.323 45 L HA 0.581 4.924 4.340 0.005 0.000 0.265 45 L C -2.514 174.460 176.870 0.173 0.000 1.012 45 L CA -2.416 52.519 54.840 0.158 0.000 0.820 45 L CB 1.300 43.487 42.059 0.214 0.000 1.334 45 L HN 0.614 nan 8.230 nan 0.000 0.427 46 P HA 0.393 nan 4.420 nan 0.000 0.269 46 P C -0.593 176.915 177.300 0.346 0.000 1.209 46 P CA -0.245 62.992 63.100 0.229 0.000 0.776 46 P CB 0.627 32.441 31.700 0.190 0.000 0.876 47 G N 2.594 111.586 108.800 0.320 0.000 2.182 47 G HA2 0.421 4.384 3.960 0.005 0.000 0.293 47 G HA3 0.421 4.384 3.960 0.005 0.000 0.293 47 G C 0.049 175.017 174.900 0.113 0.000 1.409 47 G CA -0.281 45.050 45.100 0.384 0.000 1.153 47 G HN 0.401 nan 8.290 nan 0.000 0.586 48 M N -1.271 118.259 119.600 -0.117 0.000 2.863 48 M HA -0.218 4.265 4.480 0.005 0.000 0.167 48 M C 0.562 176.788 176.300 -0.124 0.000 0.668 48 M CA 2.184 57.185 55.300 -0.498 0.000 0.639 48 M CB -1.670 30.681 32.600 -0.414 0.000 2.320 48 M HN 1.802 nan 8.290 nan 0.000 0.268 49 A N -0.638 122.185 122.820 0.006 0.000 2.566 49 A HA 0.580 4.903 4.320 0.005 0.000 0.297 49 A C 0.048 177.703 177.584 0.118 0.000 1.059 49 A CA -0.032 52.042 52.037 0.061 0.000 0.691 49 A CB 0.240 19.240 19.000 0.001 0.000 1.282 49 A HN 0.360 nan 8.150 nan 0.000 0.401 50 F N 2.353 122.325 119.950 0.036 0.000 2.111 50 F HA -0.273 4.256 4.527 0.004 0.000 0.300 50 F C 1.654 177.470 175.800 0.027 0.000 1.088 50 F CA 3.039 61.061 58.000 0.037 0.000 1.243 50 F CB -0.329 38.690 39.000 0.031 0.000 0.996 50 F HN 0.859 nan 8.300 nan 0.000 0.483 51 D N 0.297 120.448 120.400 -0.415 0.000 2.127 51 D HA -0.223 4.420 4.640 0.005 0.000 0.190 51 D C 0.704 176.842 176.300 -0.270 0.000 1.000 51 D CA 1.708 55.427 54.000 -0.468 0.000 0.839 51 D CB -0.277 40.377 40.800 -0.244 0.000 0.955 51 D HN 0.099 nan 8.370 nan 0.000 0.446 52 K N 1.165 121.487 120.400 -0.130 0.000 2.419 52 K HA 0.294 4.617 4.320 0.005 0.000 0.244 52 K C -2.418 174.173 176.600 -0.015 0.000 1.045 52 K CA -1.930 54.312 56.287 -0.076 0.000 1.004 52 K CB 1.706 34.166 32.500 -0.066 0.000 1.376 52 K HN 0.330 nan 8.250 nan 0.000 0.460 53 P HA 0.119 nan 4.420 nan 0.000 0.275 53 P C -0.793 176.500 177.300 -0.011 0.000 1.266 53 P CA -0.451 62.676 63.100 0.044 0.000 0.793 53 P CB 0.875 32.603 31.700 0.047 0.000 1.074 54 N N -0.692 118.000 118.700 -0.014 0.000 2.437 54 N HA 0.351 5.094 4.740 0.005 0.000 0.259 54 N C -0.774 174.496 175.510 -0.401 0.000 0.983 54 N CA -0.679 52.252 53.050 -0.197 0.000 0.937 54 N CB 1.020 39.447 38.487 -0.099 0.000 1.122 54 N HN 0.101 nan 8.380 nan 0.000 0.499 55 V N 2.803 122.389 119.914 -0.547 0.000 2.630 55 V HA 0.528 4.651 4.120 0.005 0.000 0.305 55 V C -0.876 174.807 176.094 -0.685 0.000 1.046 55 V CA -0.517 61.523 62.300 -0.433 0.000 0.934 55 V CB 0.761 32.479 31.823 -0.175 0.000 1.003 55 V HN 0.545 nan 8.190 nan 0.000 0.451 56 Y N 0.210 120.502 120.300 -0.013 0.000 2.581 56 Y HA 0.460 5.013 4.550 0.005 0.000 0.337 56 Y C -0.028 175.859 175.900 -0.021 0.000 1.108 56 Y CA -1.115 56.968 58.100 -0.029 0.000 1.033 56 Y CB 1.367 39.789 38.460 -0.063 0.000 1.318 56 Y HN 0.457 nan 8.280 nan 0.000 0.459 57 E N 1.483 121.787 120.200 0.174 0.000 2.331 57 E HA 0.206 4.559 4.350 0.005 0.000 0.272 57 E C -0.877 175.808 176.600 0.142 0.000 1.036 57 E CA -0.396 56.107 56.400 0.172 0.000 0.864 57 E CB 0.658 30.443 29.700 0.142 0.000 1.035 57 E HN 0.407 nan 8.360 nan 0.000 0.408 58 F N 0.738 120.720 119.950 0.053 0.000 2.607 58 F HA 0.129 4.660 4.527 0.006 0.000 0.374 58 F C 1.816 177.617 175.800 0.002 0.000 1.104 58 F CA 1.951 59.968 58.000 0.029 0.000 1.296 58 F CB 0.305 39.336 39.000 0.052 0.000 1.085 58 F HN 0.706 nan 8.300 nan 0.000 0.584 59 G N 1.270 110.124 108.800 0.089 0.000 2.313 59 G HA2 -0.260 3.703 3.960 0.005 0.000 0.215 59 G HA3 -0.260 3.703 3.960 0.005 0.000 0.215 59 G C 0.395 175.260 174.900 -0.059 0.000 1.023 59 G CA -0.166 44.949 45.100 0.025 0.000 0.626 59 G HN 0.724 nan 8.290 nan 0.000 0.503 60 T N 2.923 117.433 114.554 -0.073 0.000 2.905 60 T HA 0.322 4.675 4.350 0.005 0.000 0.299 60 T C 0.672 175.239 174.700 -0.221 0.000 1.024 60 T CA 0.681 62.709 62.100 -0.120 0.000 1.151 60 T CB 0.764 69.558 68.868 -0.124 0.000 0.987 60 T HN 0.445 nan 8.240 nan 0.000 0.535 61 K N 2.302 122.597 120.400 -0.175 0.000 2.382 61 K HA 0.067 4.390 4.320 0.005 0.000 0.275 61 K C 0.591 177.081 176.600 -0.184 0.000 1.009 61 K CA -0.251 55.923 56.287 -0.189 0.000 0.970 61 K CB 0.301 32.744 32.500 -0.096 0.000 0.934 61 K HN 0.515 nan 8.250 nan 0.000 0.479 62 Y N 1.368 121.601 120.300 -0.112 0.000 2.207 62 Y HA -0.260 4.294 4.550 0.006 0.000 0.287 62 Y C 2.202 178.049 175.900 -0.089 0.000 1.156 62 Y CA 1.749 59.780 58.100 -0.116 0.000 1.182 62 Y CB -0.262 38.138 38.460 -0.101 0.000 0.979 62 Y HN 0.725 nan 8.280 nan 0.000 0.521 63 E N -0.608 119.632 120.200 0.066 0.000 2.358 63 E HA -0.144 4.209 4.350 0.005 0.000 0.195 63 E C 0.927 177.539 176.600 0.020 0.000 1.010 63 E CA 1.232 57.639 56.400 0.011 0.000 0.856 63 E CB -0.118 29.558 29.700 -0.041 0.000 0.795 63 E HN 0.359 nan 8.360 nan 0.000 0.504 64 D N 1.267 121.650 120.400 -0.030 0.000 2.162 64 D HA 0.011 4.654 4.640 0.005 0.000 0.205 64 D C 2.174 178.406 176.300 -0.112 0.000 0.964 64 D CA 0.667 54.632 54.000 -0.057 0.000 0.847 64 D CB -0.063 40.687 40.800 -0.084 0.000 0.988 64 D HN 0.260 nan 8.370 nan 0.000 0.480 65 I N 0.490 120.925 120.570 -0.225 0.000 2.163 65 I HA -0.326 3.847 4.170 0.005 0.000 0.243 65 I C 2.379 178.398 176.117 -0.163 0.000 1.085 65 I CA 1.074 62.124 61.300 -0.417 0.000 1.347 65 I CB -0.334 37.348 38.000 -0.531 0.000 1.044 65 I HN 0.006 nan 8.210 nan 0.000 0.408 66 Y N 2.047 122.261 120.300 -0.144 0.000 2.081 66 Y HA -0.331 4.220 4.550 0.001 0.000 0.280 66 Y C 2.786 178.640 175.900 -0.077 0.000 1.163 66 Y CA 1.854 59.901 58.100 -0.088 0.000 1.135 66 Y CB -0.325 38.100 38.460 -0.058 0.000 0.970 66 Y HN -0.013 nan 8.280 nan 0.000 0.498 67 R N -0.175 120.430 120.500 0.175 0.000 2.091 67 R HA -0.206 4.137 4.340 0.005 0.000 0.238 67 R C 1.986 178.283 176.300 -0.005 0.000 1.136 67 R CA 1.675 57.833 56.100 0.096 0.000 0.959 67 R CB -0.607 29.732 30.300 0.066 0.000 0.856 67 R HN 0.420 nan 8.270 nan 0.000 0.437 68 D N 0.295 120.672 120.400 -0.038 0.000 2.078 68 D HA -0.149 4.494 4.640 0.005 0.000 0.193 68 D C 1.651 177.895 176.300 -0.092 0.000 0.990 68 D CA 1.085 55.066 54.000 -0.032 0.000 0.827 68 D CB 0.025 40.835 40.800 0.018 0.000 0.975 68 D HN -0.058 nan 8.370 nan 0.000 0.451 69 L N 1.132 122.232 121.223 -0.205 0.000 1.990 69 L HA -0.130 4.213 4.340 0.005 0.000 0.213 69 L C 2.444 179.172 176.870 -0.237 0.000 1.072 69 L CA 1.717 56.303 54.840 -0.424 0.000 0.755 69 L CB -1.457 40.231 42.059 -0.618 0.000 0.889 69 L HN 0.277 nan 8.230 nan 0.000 0.432 70 E N -0.628 119.446 120.200 -0.211 0.000 2.130 70 E HA -0.269 4.084 4.350 0.005 0.000 0.196 70 E C 2.260 178.850 176.600 -0.016 0.000 0.998 70 E CA 1.762 58.093 56.400 -0.114 0.000 0.806 70 E CB 0.065 29.704 29.700 -0.101 0.000 0.738 70 E HN 0.609 nan 8.360 nan 0.000 0.459 71 S N -0.031 115.660 115.700 -0.015 0.000 2.371 71 S HA -0.124 4.349 4.470 0.005 0.000 0.224 71 S C 1.801 176.416 174.600 0.026 0.000 1.029 71 S CA 0.914 59.122 58.200 0.013 0.000 0.978 71 S CB -0.139 63.068 63.200 0.011 0.000 0.833 71 S HN 0.168 nan 8.310 nan 0.000 0.466 72 K N 0.887 121.296 120.400 0.016 0.000 1.978 72 K HA -0.009 4.314 4.320 0.005 0.000 0.214 72 K C 0.291 176.973 176.600 0.138 0.000 1.049 72 K CA 1.581 57.904 56.287 0.060 0.000 0.939 72 K CB -0.102 32.419 32.500 0.035 0.000 0.721 72 K HN 0.332 nan 8.250 nan 0.000 0.441 73 D N -0.750 119.799 120.400 0.248 0.000 2.752 73 D HA 0.055 4.698 4.640 0.005 0.000 0.242 73 D C 0.002 176.489 176.300 0.312 0.000 1.295 73 D CA -0.026 54.148 54.000 0.291 0.000 0.846 73 D CB 0.731 41.726 40.800 0.325 0.000 1.454 73 D HN -0.031 nan 8.370 nan 0.000 0.535 74 K N 0.906 121.405 120.400 0.165 0.000 2.107 74 K HA -0.226 4.097 4.320 0.005 0.000 0.211 74 K C 1.436 178.107 176.600 0.119 0.000 1.049 74 K CA 1.453 57.808 56.287 0.113 0.000 0.927 74 K CB 0.396 32.937 32.500 0.067 0.000 0.714 74 K HN 0.126 nan 8.250 nan 0.000 0.452 75 E N 0.054 120.323 120.200 0.115 0.000 2.015 75 E HA -0.173 4.180 4.350 0.005 0.000 0.191 75 E C 1.814 178.458 176.600 0.074 0.000 0.991 75 E CA 1.124 57.573 56.400 0.082 0.000 0.802 75 E CB -0.502 29.242 29.700 0.074 0.000 0.759 75 E HN 0.373 nan 8.360 nan 0.000 0.447 76 F N 0.362 120.274 119.950 -0.062 0.000 2.154 76 F HA -0.267 4.263 4.527 0.005 0.000 0.301 76 F C 1.756 177.382 175.800 -0.291 0.000 1.087 76 F CA 1.509 59.377 58.000 -0.220 0.000 1.274 76 F CB -0.198 38.574 39.000 -0.380 0.000 1.009 76 F HN 0.056 nan 8.300 nan 0.000 0.485 77 Y N -1.197 119.131 120.300 0.046 0.000 2.482 77 Y HA 0.048 4.600 4.550 0.003 0.000 0.270 77 Y C 2.312 178.155 175.900 -0.095 0.000 1.152 77 Y CA 0.835 58.906 58.100 -0.048 0.000 1.292 77 Y CB -0.666 37.813 38.460 0.033 0.000 1.070 77 Y HN -0.083 nan 8.280 nan 0.000 0.528 78 T N -0.468 114.106 114.554 0.034 0.000 2.809 78 T HA -0.150 4.203 4.350 0.005 0.000 0.260 78 T C 1.694 176.365 174.700 -0.047 0.000 1.039 78 T CA 1.381 63.487 62.100 0.010 0.000 1.141 78 T CB -0.092 68.789 68.868 0.022 0.000 0.869 78 T HN 0.339 nan 8.240 nan 0.000 0.437 79 Q N 1.371 121.100 119.800 -0.118 0.000 2.245 79 Q HA -0.018 4.325 4.340 0.005 0.000 0.201 79 Q C 1.883 177.760 176.000 -0.204 0.000 0.955 79 Q CA 0.954 56.667 55.803 -0.150 0.000 0.870 79 Q CB -0.067 28.578 28.738 -0.155 0.000 0.945 79 Q HN 0.527 nan 8.270 nan 0.000 0.461 80 N N -0.462 118.048 118.700 -0.315 0.000 2.398 80 N HA 0.022 4.765 4.740 0.005 0.000 0.188 80 N C 0.645 176.078 175.510 -0.128 0.000 1.122 80 N CA 0.898 53.780 53.050 -0.280 0.000 0.866 80 N CB 0.287 38.495 38.487 -0.465 0.000 0.970 80 N HN 0.194 nan 8.380 nan 0.000 0.462 81 G N 0.351 109.104 108.800 -0.078 0.000 2.198 81 G HA2 -0.255 3.708 3.960 0.005 0.000 0.257 81 G HA3 -0.255 3.708 3.960 0.005 0.000 0.257 81 G C 0.435 175.376 174.900 0.069 0.000 1.042 81 G CA 0.534 45.634 45.100 -0.001 0.000 0.791 81 G HN 0.398 nan 8.290 nan 0.000 0.502 82 L N -0.928 120.341 121.223 0.078 0.000 2.221 82 L HA 0.241 4.584 4.340 0.005 0.000 0.202 82 L C 2.968 179.893 176.870 0.092 0.000 1.074 82 L CA 0.652 55.558 54.840 0.109 0.000 0.795 82 L CB -0.320 41.847 42.059 0.181 0.000 0.960 82 L HN 0.330 nan 8.230 nan 0.000 0.458 83 L N -0.437 120.820 121.223 0.055 0.000 2.079 83 L HA -0.279 4.064 4.340 0.005 0.000 0.210 83 L C 2.723 179.735 176.870 0.237 0.000 1.081 83 L CA 1.277 56.115 54.840 -0.004 0.000 0.752 83 L CB -0.878 41.056 42.059 -0.208 0.000 0.896 83 L HN 0.443 nan 8.230 nan 0.000 0.433 84 H N 0.170 119.299 119.070 0.098 0.000 2.423 84 H HA -0.170 4.387 4.556 0.002 0.000 0.297 84 H C 2.149 177.497 175.328 0.033 0.000 1.075 84 H CA 1.529 57.622 56.048 0.076 0.000 1.342 84 H CB 0.115 29.898 29.762 0.034 0.000 1.395 84 H HN 0.308 nan 8.280 nan 0.000 0.530 85 M N 0.092 119.761 119.600 0.116 0.000 2.200 85 M HA -0.080 4.403 4.480 0.005 0.000 0.265 85 M C 1.970 178.199 176.300 -0.119 0.000 1.066 85 M CA 0.893 56.203 55.300 0.016 0.000 1.127 85 M CB 0.068 32.704 32.600 0.061 0.000 1.379 85 M HN 0.240 nan 8.290 nan 0.000 0.420 86 L N 0.108 121.308 121.223 -0.038 0.000 2.093 86 L HA -0.226 4.117 4.340 0.005 0.000 0.208 86 L C 2.005 178.793 176.870 -0.137 0.000 1.085 86 L CA 1.519 56.325 54.840 -0.058 0.000 0.755 86 L CB -0.695 41.462 42.059 0.162 0.000 0.904 86 L HN 0.334 nan 8.230 nan 0.000 0.435 87 D N -0.230 120.111 120.400 -0.098 0.000 2.117 87 D HA -0.230 4.413 4.640 0.005 0.000 0.197 87 D C 2.381 178.508 176.300 -0.288 0.000 0.987 87 D CA 0.986 54.849 54.000 -0.228 0.000 0.829 87 D CB 0.060 40.728 40.800 -0.220 0.000 0.961 87 D HN -0.039 nan 8.370 nan 0.000 0.460 88 R N 0.406 120.698 120.500 -0.347 0.000 2.073 88 R HA -0.111 4.232 4.340 0.005 0.000 0.234 88 R C 1.722 177.832 176.300 -0.318 0.000 1.134 88 R CA 1.248 57.157 56.100 -0.318 0.000 0.952 88 R CB -0.774 29.351 30.300 -0.293 0.000 0.850 88 R HN 0.241 nan 8.270 nan 0.000 0.433 89 N N 1.054 119.491 118.700 -0.438 0.000 2.036 89 N HA -0.216 4.527 4.740 0.005 0.000 0.195 89 N C 1.849 177.033 175.510 -0.542 0.000 1.037 89 N CA 1.433 54.066 53.050 -0.696 0.000 0.855 89 N CB -0.549 37.075 38.487 -1.439 0.000 1.033 89 N HN 0.277 nan 8.380 nan 0.000 0.423 90 R N 1.117 121.375 120.500 -0.403 0.000 2.133 90 R HA -0.066 4.277 4.340 0.005 0.000 0.247 90 R C 2.076 178.313 176.300 -0.105 0.000 1.151 90 R CA 1.379 57.405 56.100 -0.123 0.000 0.971 90 R CB -0.027 30.203 30.300 -0.117 0.000 0.866 90 R HN 0.220 nan 8.270 nan 0.000 0.447 91 R N -0.200 120.206 120.500 -0.155 0.000 2.120 91 R HA -0.087 4.256 4.340 0.005 0.000 0.234 91 R C 2.209 178.447 176.300 -0.103 0.000 1.123 91 R CA 1.649 57.677 56.100 -0.120 0.000 0.975 91 R CB -0.144 30.077 30.300 -0.132 0.000 0.866 91 R HN 0.345 nan 8.270 nan 0.000 0.446 92 I N -0.614 119.870 120.570 -0.143 0.000 2.400 92 I HA -0.066 4.107 4.170 0.005 0.000 0.248 92 I C 0.858 176.918 176.117 -0.095 0.000 1.109 92 I CA 0.865 62.072 61.300 -0.156 0.000 1.425 92 I CB 0.216 38.021 38.000 -0.325 0.000 1.094 92 I HN -0.025 nan 8.210 nan 0.000 0.425 93 K N -0.389 119.993 120.400 -0.031 0.000 2.555 93 K HA 0.321 4.644 4.320 0.005 0.000 0.279 93 K C 0.003 176.690 176.600 0.145 0.000 0.986 93 K CA -0.637 55.686 56.287 0.059 0.000 0.880 93 K CB 2.096 34.654 32.500 0.097 0.000 1.474 93 K HN -0.299 nan 8.250 nan 0.000 0.433 94 K N -0.282 120.158 120.400 0.066 0.000 2.202 94 K HA 0.128 4.451 4.320 0.005 0.000 0.201 94 K C 0.269 176.783 176.600 -0.144 0.000 1.051 94 K CA 0.810 57.108 56.287 0.019 0.000 0.977 94 K CB 0.320 32.811 32.500 -0.015 0.000 0.792 94 K HN 0.696 nan 8.250 nan 0.000 0.469 95 C N -0.767 118.359 119.300 -0.289 0.000 3.239 95 C HA 0.524 4.987 4.460 0.005 0.000 0.317 95 C C -3.087 171.557 174.990 -0.577 0.000 1.310 95 C CA -2.700 55.938 59.018 -0.633 0.000 1.371 95 C CB 1.556 29.108 27.740 -0.313 0.000 1.714 95 C HN -0.041 nan 8.230 nan 0.000 0.473 96 P HA 0.367 nan 4.420 nan 0.000 0.271 96 P C -0.626 176.712 177.300 0.063 0.000 1.220 96 P CA 0.712 63.654 63.100 -0.262 0.000 0.768 96 P CB 0.368 31.821 31.700 -0.413 0.000 0.848 97 E N 1.664 122.044 120.200 0.301 0.000 2.227 97 E HA 0.438 4.791 4.350 0.005 0.000 0.268 97 E C -0.330 176.695 176.600 0.708 0.000 0.907 97 E CA -0.986 55.711 56.400 0.494 0.000 0.786 97 E CB 1.953 31.892 29.700 0.399 0.000 1.191 97 E HN 0.241 nan 8.360 nan 0.000 0.411 98 R N 2.335 123.013 120.500 0.295 0.000 2.207 98 R HA 0.131 4.473 4.340 0.005 0.000 0.334 98 R C 0.481 176.763 176.300 -0.030 0.000 1.013 98 R CA -0.263 55.673 56.100 -0.273 0.000 0.858 98 R CB 0.323 30.158 30.300 -0.774 0.000 1.094 98 R HN 0.588 nan 8.270 nan 0.000 0.457 99 F N 3.499 123.376 119.950 -0.121 0.000 2.032 99 F HA -0.358 4.172 4.527 0.005 0.000 0.297 99 F C 1.609 177.153 175.800 -0.428 0.000 1.125 99 F CA 2.184 60.020 58.000 -0.273 0.000 1.202 99 F CB -0.101 38.801 39.000 -0.162 0.000 0.958 99 F HN 0.620 nan 8.300 nan 0.000 0.491 100 Q N 0.478 119.852 119.800 -0.710 0.000 2.082 100 Q HA -0.259 4.084 4.340 0.005 0.000 0.211 100 Q C 1.825 177.458 176.000 -0.611 0.000 1.002 100 Q CA 2.348 57.488 55.803 -1.105 0.000 0.868 100 Q CB -0.906 27.499 28.738 -0.556 0.000 0.931 100 Q HN 0.501 nan 8.270 nan 0.000 0.414 101 D N -0.360 119.836 120.400 -0.339 0.000 2.378 101 D HA -0.035 4.608 4.640 0.005 0.000 0.227 101 D C 0.149 176.353 176.300 -0.159 0.000 1.012 101 D CA 0.524 54.418 54.000 -0.177 0.000 0.905 101 D CB -0.152 40.584 40.800 -0.106 0.000 0.895 101 D HN 0.161 nan 8.370 nan 0.000 0.532 102 T N 0.600 114.991 114.554 -0.271 0.000 2.897 102 T HA 0.084 4.437 4.350 0.005 0.000 0.294 102 T C 0.733 175.311 174.700 -0.203 0.000 1.004 102 T CA -0.306 61.658 62.100 -0.226 0.000 1.106 102 T CB 0.776 69.379 68.868 -0.441 0.000 0.949 102 T HN -0.279 nan 8.240 nan 0.000 0.520 103 K N 3.816 124.139 120.400 -0.129 0.000 2.699 103 K HA 0.286 4.609 4.320 0.005 0.000 0.210 103 K C -0.004 176.486 176.600 -0.183 0.000 1.076 103 K CA -0.224 55.981 56.287 -0.136 0.000 1.109 103 K CB 0.494 32.938 32.500 -0.094 0.000 0.862 103 K HN 0.576 nan 8.250 nan 0.000 0.470 104 E N 1.083 121.160 120.200 -0.205 0.000 2.227 104 E HA 0.303 4.656 4.350 0.005 0.000 0.268 104 E C -0.335 175.933 176.600 -0.554 0.000 0.990 104 E CA -0.323 55.876 56.400 -0.335 0.000 0.856 104 E CB 1.598 31.176 29.700 -0.202 0.000 1.159 104 E HN 0.108 nan 8.360 nan 0.000 0.401 105 Q N 1.166 120.458 119.800 -0.847 0.000 2.372 105 Q HA 0.549 4.892 4.340 0.005 0.000 0.273 105 Q C -1.047 174.449 176.000 -0.839 0.000 1.078 105 Q CA -0.594 54.716 55.803 -0.821 0.000 0.806 105 Q CB 1.748 29.944 28.738 -0.903 0.000 1.332 105 Q HN 0.307 nan 8.270 nan 0.000 0.435 106 F N -0.696 119.376 119.950 0.202 0.000 2.675 106 F HA 0.358 4.888 4.527 0.005 0.000 0.324 106 F C 0.648 176.574 175.800 0.210 0.000 1.106 106 F CA -0.857 57.251 58.000 0.179 0.000 0.970 106 F CB 0.948 40.044 39.000 0.160 0.000 1.385 106 F HN 0.399 nan 8.300 nan 0.000 0.489 107 D N 0.422 121.026 120.400 0.340 0.000 2.146 107 D HA 0.135 4.777 4.640 0.005 0.000 0.209 107 D C 0.255 176.683 176.300 0.212 0.000 0.973 107 D CA 1.645 55.785 54.000 0.233 0.000 0.860 107 D CB 0.169 41.073 40.800 0.174 0.000 1.015 107 D HN 0.132 nan 8.370 nan 0.000 0.465 108 I N 0.424 121.084 120.570 0.149 0.000 2.493 108 I HA 0.300 4.473 4.170 0.005 0.000 0.298 108 I C -0.260 175.866 176.117 0.016 0.000 0.998 108 I CA -0.451 60.886 61.300 0.061 0.000 1.137 108 I CB 2.389 40.355 38.000 -0.057 0.000 1.310 108 I HN -0.187 nan 8.210 nan 0.000 0.445 109 I N 5.912 126.475 120.570 -0.010 0.000 2.595 109 I HA 0.252 4.425 4.170 0.005 0.000 0.275 109 I C -0.695 175.357 176.117 -0.108 0.000 1.092 109 I CA -0.625 60.630 61.300 -0.074 0.000 1.145 109 I CB 0.982 38.975 38.000 -0.011 0.000 1.276 109 I HN 0.218 nan 8.210 nan 0.000 0.497 110 V N 4.030 123.856 119.914 -0.147 0.000 2.637 110 V HA 0.231 4.354 4.120 0.005 0.000 0.296 110 V C 0.877 176.900 176.094 -0.119 0.000 1.046 110 V CA 0.017 62.232 62.300 -0.141 0.000 1.066 110 V CB 0.949 32.674 31.823 -0.163 0.000 0.968 110 V HN 0.804 nan 8.190 nan 0.000 0.483 111 T N 1.030 115.532 114.554 -0.086 0.000 2.905 111 T HA 0.644 4.997 4.350 0.005 0.000 0.283 111 T C 0.270 174.940 174.700 -0.050 0.000 1.031 111 T CA 0.045 62.115 62.100 -0.051 0.000 1.002 111 T CB 1.920 70.803 68.868 0.025 0.000 1.200 111 T HN 0.923 nan 8.240 nan 0.000 0.560 112 V N -2.704 117.199 119.914 -0.018 0.000 3.382 112 V HA 0.572 4.695 4.120 0.005 0.000 0.296 112 V C -0.072 176.023 176.094 0.002 0.000 1.529 112 V CA -0.037 62.254 62.300 -0.015 0.000 1.048 112 V CB -0.583 31.239 31.823 -0.002 0.000 0.878 112 V HN 1.050 nan 8.190 nan 0.000 0.442 113 E N -0.087 120.127 120.200 0.022 0.000 2.392 113 E HA 0.302 4.654 4.350 0.005 0.000 0.279 113 E C 0.201 176.846 176.600 0.074 0.000 0.964 113 E CA -0.298 56.126 56.400 0.040 0.000 0.777 113 E CB 2.423 32.153 29.700 0.050 0.000 1.249 113 E HN 0.170 nan 8.360 nan 0.000 0.449 114 E N 2.202 122.447 120.200 0.074 0.000 2.017 114 E HA -0.213 4.140 4.350 0.005 0.000 0.193 114 E C 1.549 178.237 176.600 0.146 0.000 0.997 114 E CA 1.336 57.809 56.400 0.121 0.000 0.804 114 E CB 0.192 29.944 29.700 0.088 0.000 0.757 114 E HN 0.450 nan 8.360 nan 0.000 0.448 115 R N 0.100 120.658 120.500 0.097 0.000 2.096 115 R HA -0.169 4.174 4.340 0.005 0.000 0.240 115 R C 2.483 178.834 176.300 0.084 0.000 1.139 115 R CA 1.646 57.794 56.100 0.081 0.000 0.952 115 R CB -0.685 29.655 30.300 0.068 0.000 0.854 115 R HN 0.155 nan 8.270 nan 0.000 0.436 116 V N 0.564 120.534 119.914 0.093 0.000 2.343 116 V HA -0.272 3.851 4.120 0.005 0.000 0.247 116 V C 2.091 178.244 176.094 0.099 0.000 1.051 116 V CA 1.749 64.099 62.300 0.082 0.000 1.036 116 V CB -0.752 31.112 31.823 0.068 0.000 0.654 116 V HN 0.272 nan 8.190 nan 0.000 0.451 117 Y N 1.849 122.146 120.300 -0.005 0.000 2.128 117 Y HA -0.264 4.289 4.550 0.005 0.000 0.284 117 Y C 2.353 178.260 175.900 0.011 0.000 1.154 117 Y CA 1.952 60.047 58.100 -0.009 0.000 1.149 117 Y CB -0.603 37.855 38.460 -0.003 0.000 0.976 117 Y HN 0.363 nan 8.280 nan 0.000 0.505 118 D N -0.046 120.276 120.400 -0.129 0.000 2.084 118 D HA -0.166 4.476 4.640 0.005 0.000 0.194 118 D C 2.273 178.513 176.300 -0.100 0.000 0.990 118 D CA 1.403 55.284 54.000 -0.198 0.000 0.826 118 D CB -0.543 40.218 40.800 -0.065 0.000 0.971 118 D HN 0.292 nan 8.370 nan 0.000 0.453 119 L N 0.819 122.036 121.223 -0.010 0.000 2.013 119 L HA -0.165 4.177 4.340 0.005 0.000 0.212 119 L C 2.643 179.572 176.870 0.098 0.000 1.073 119 L CA 1.003 55.871 54.840 0.047 0.000 0.753 119 L CB -1.029 41.070 42.059 0.067 0.000 0.890 119 L HN -0.061 nan 8.230 nan 0.000 0.432 120 V N -1.068 118.889 119.914 0.071 0.000 2.252 120 V HA -0.333 3.790 4.120 0.005 0.000 0.249 120 V C 2.462 178.669 176.094 0.188 0.000 1.056 120 V CA 1.864 64.247 62.300 0.138 0.000 1.022 120 V CB -0.600 31.170 31.823 -0.088 0.000 0.641 120 V HN 0.271 nan 8.190 nan 0.000 0.445 121 V N -0.982 118.922 119.914 -0.018 0.000 2.343 121 V HA -0.306 3.817 4.120 0.005 0.000 0.247 121 V C 2.468 178.562 176.094 0.001 0.000 1.051 121 V CA 1.979 64.243 62.300 -0.059 0.000 1.036 121 V CB -0.621 31.055 31.823 -0.245 0.000 0.654 121 V HN 0.401 nan 8.190 nan 0.000 0.451 122 M N -0.193 119.410 119.600 0.004 0.000 2.352 122 M HA -0.284 4.199 4.480 0.005 0.000 0.260 122 M C 2.372 178.706 176.300 0.057 0.000 1.068 122 M CA 2.501 57.816 55.300 0.024 0.000 1.082 122 M CB -1.548 31.074 32.600 0.038 0.000 1.262 122 M HN 0.537 nan 8.290 nan 0.000 0.444 123 H N 0.048 119.134 119.070 0.027 0.000 2.460 123 H HA -0.129 4.430 4.556 0.005 0.000 0.297 123 H C 1.829 177.150 175.328 -0.012 0.000 1.103 123 H CA 1.671 57.719 56.048 0.000 0.000 1.292 123 H CB -0.060 29.696 29.762 -0.010 0.000 1.376 123 H HN 0.413 nan 8.280 nan 0.000 0.531 124 M N -0.047 119.596 119.600 0.071 0.000 2.349 124 M HA -0.059 4.423 4.480 0.005 0.000 0.266 124 M C 2.007 178.272 176.300 -0.058 0.000 1.076 124 M CA 0.995 56.303 55.300 0.014 0.000 1.126 124 M CB -0.026 32.624 32.600 0.082 0.000 1.392 124 M HN 0.309 nan 8.290 nan 0.000 0.440 125 E N 0.583 120.752 120.200 -0.051 0.000 2.033 125 E HA -0.112 4.241 4.350 0.005 0.000 0.189 125 E C 1.925 178.480 176.600 -0.075 0.000 0.979 125 E CA 1.524 57.895 56.400 -0.048 0.000 0.802 125 E CB -0.064 29.615 29.700 -0.035 0.000 0.763 125 E HN 0.449 nan 8.360 nan 0.000 0.449 126 S N 0.321 115.959 115.700 -0.102 0.000 2.571 126 S HA -0.115 4.357 4.470 0.005 0.000 0.245 126 S C 0.998 175.495 174.600 -0.172 0.000 0.976 126 S CA 0.539 58.666 58.200 -0.121 0.000 0.954 126 S CB 0.012 63.142 63.200 -0.117 0.000 0.756 126 S HN 0.034 nan 8.310 nan 0.000 0.535 127 M N 2.666 122.146 119.600 -0.200 0.000 2.065 127 M HA 0.442 4.925 4.480 0.005 0.000 0.332 127 M C -0.713 175.543 176.300 -0.074 0.000 0.988 127 M CA -0.323 54.876 55.300 -0.169 0.000 0.944 127 M CB 1.095 33.544 32.600 -0.250 0.000 1.357 127 M HN 0.117 nan 8.290 nan 0.000 0.388 128 E N 2.030 122.200 120.200 -0.050 0.000 2.313 128 E HA 0.394 4.746 4.350 0.005 0.000 0.276 128 E C -1.262 175.335 176.600 -0.005 0.000 1.031 128 E CA 0.223 56.612 56.400 -0.019 0.000 0.857 128 E CB 1.248 30.935 29.700 -0.022 0.000 1.040 128 E HN 0.654 nan 8.360 nan 0.000 0.408 129 S N 2.319 118.031 115.700 0.019 0.000 2.556 129 S HA 0.552 5.025 4.470 0.005 0.000 0.271 129 S C -1.282 173.333 174.600 0.026 0.000 1.135 129 S CA -0.702 57.517 58.200 0.031 0.000 0.858 129 S CB 1.111 64.354 63.200 0.073 0.000 1.114 129 S HN 0.269 nan 8.310 nan 0.000 0.468 130 V N 1.404 121.328 119.914 0.015 0.000 2.417 130 V HA 0.855 4.978 4.120 0.005 0.000 0.291 130 V C -0.135 175.970 176.094 0.018 0.000 1.024 130 V CA -0.038 62.263 62.300 0.002 0.000 0.861 130 V CB 0.939 32.754 31.823 -0.013 0.000 0.985 130 V HN 1.083 nan 8.190 nan 0.000 0.436 131 D N 2.511 122.922 120.400 0.020 0.000 3.125 131 D HA -0.041 4.602 4.640 0.005 0.000 0.622 131 D C 0.425 176.751 176.300 0.044 0.000 0.470 131 D CA 0.351 54.374 54.000 0.038 0.000 1.092 131 D CB -0.486 40.355 40.800 0.070 0.000 1.382 131 D HN 0.719 nan 8.370 nan 0.000 0.282 132 N N 1.026 119.745 118.700 0.032 0.000 2.691 132 N HA -0.233 4.510 4.740 0.005 0.000 0.277 132 N C -1.106 174.473 175.510 0.115 0.000 1.029 132 N CA 1.456 54.502 53.050 -0.007 0.000 0.798 132 N CB -0.591 37.801 38.487 -0.159 0.000 0.922 132 N HN 0.583 nan 8.380 nan 0.000 0.562 133 R N -0.425 120.210 120.500 0.224 0.000 2.599 133 R HA 0.757 5.100 4.340 0.005 0.000 0.295 133 R C -2.897 173.543 176.300 0.234 0.000 0.963 133 R CA -1.870 54.360 56.100 0.217 0.000 0.883 133 R CB 1.650 32.047 30.300 0.162 0.000 1.171 133 R HN -0.086 nan 8.270 nan 0.000 0.450 134 P HA 0.107 nan 4.420 nan 0.000 0.273 134 P C -1.134 176.013 177.300 -0.256 0.000 1.250 134 P CA -0.666 62.346 63.100 -0.145 0.000 0.793 134 P CB 0.828 32.438 31.700 -0.150 0.000 1.011 135 V N 1.519 121.117 119.914 -0.527 0.000 2.822 135 V HA 0.143 4.266 4.120 0.005 0.000 0.275 135 V C -1.372 174.490 176.094 -0.387 0.000 1.267 135 V CA -0.507 61.572 62.300 -0.368 0.000 0.933 135 V CB 0.336 31.963 31.823 -0.327 0.000 1.082 135 V HN 0.582 nan 8.190 nan 0.000 0.465 136 H N 5.299 124.338 119.070 -0.051 0.000 2.668 136 H HA 0.465 5.024 4.556 0.005 0.000 0.303 136 H C -0.282 175.035 175.328 -0.019 0.000 1.074 136 H CA -0.377 55.665 56.048 -0.009 0.000 1.406 136 H CB 1.966 31.673 29.762 -0.091 0.000 1.442 136 H HN 0.409 nan 8.280 nan 0.000 0.482 137 V N 6.598 126.618 119.914 0.176 0.000 2.318 137 V HA 0.150 4.273 4.120 0.005 0.000 0.271 137 V C 0.418 176.644 176.094 0.220 0.000 1.030 137 V CA -0.345 62.059 62.300 0.173 0.000 0.844 137 V CB 0.469 32.407 31.823 0.192 0.000 1.015 137 V HN 0.510 nan 8.190 nan 0.000 0.460 138 L N 4.401 125.630 121.223 0.010 0.000 2.352 138 L HA 0.605 4.948 4.340 0.005 0.000 0.269 138 L C -0.032 176.710 176.870 -0.214 0.000 1.034 138 L CA -0.445 54.309 54.840 -0.145 0.000 0.806 138 L CB 1.668 43.586 42.059 -0.235 0.000 1.244 138 L HN 0.663 nan 8.230 nan 0.000 0.447 139 N N 0.054 118.528 118.700 -0.376 0.000 2.249 139 N HA 0.599 5.342 4.740 0.005 0.000 0.296 139 N C -1.791 173.586 175.510 -0.222 0.000 1.051 139 N CA -0.531 52.316 53.050 -0.338 0.000 0.815 139 N CB 2.066 40.189 38.487 -0.607 0.000 1.487 139 N HN 0.251 nan 8.380 nan 0.000 0.475 140 V N 2.390 122.223 119.914 -0.135 0.000 2.398 140 V HA 0.236 4.359 4.120 0.005 0.000 0.282 140 V C -0.901 175.165 176.094 -0.046 0.000 1.014 140 V CA -0.790 61.462 62.300 -0.080 0.000 0.838 140 V CB 1.080 32.864 31.823 -0.066 0.000 1.018 140 V HN 0.740 nan 8.190 nan 0.000 0.432 141 D N 3.436 123.815 120.400 -0.036 0.000 2.359 141 D HA 0.147 4.790 4.640 0.005 0.000 0.273 141 D C -0.046 176.253 176.300 -0.002 0.000 1.362 141 D CA 0.731 54.721 54.000 -0.016 0.000 1.010 141 D CB 1.144 41.937 40.800 -0.012 0.000 1.090 141 D HN 0.429 nan 8.370 nan 0.000 0.521 142 V N 3.410 123.325 119.914 0.003 0.000 2.398 142 V HA 0.392 4.515 4.120 0.005 0.000 0.286 142 V C 0.024 176.128 176.094 0.017 0.000 1.026 142 V CA -0.678 61.629 62.300 0.012 0.000 0.868 142 V CB 1.508 33.340 31.823 0.015 0.000 0.982 142 V HN 0.165 nan 8.190 nan 0.000 0.443 143 V N 4.704 124.628 119.914 0.017 0.000 3.096 143 V HA 0.170 4.293 4.120 0.005 0.000 0.306 143 V C 0.607 176.715 176.094 0.024 0.000 1.088 143 V CA -0.036 62.275 62.300 0.017 0.000 1.129 143 V CB 0.973 32.803 31.823 0.012 0.000 1.014 143 V HN 1.013 nan 8.190 nan 0.000 0.486 144 D N 2.825 123.240 120.400 0.025 0.000 2.524 144 D HA 0.286 4.929 4.640 0.005 0.000 0.222 144 D C -0.325 175.992 176.300 0.028 0.000 1.142 144 D CA -0.141 53.878 54.000 0.032 0.000 0.973 144 D CB -0.460 40.363 40.800 0.038 0.000 1.025 144 D HN 0.830 nan 8.370 nan 0.000 0.519 145 N N -0.841 117.876 118.700 0.027 0.000 2.732 145 N HA 0.462 5.205 4.740 0.005 0.000 0.259 145 N C 0.595 176.123 175.510 0.030 0.000 1.402 145 N CA -0.673 52.391 53.050 0.024 0.000 0.829 145 N CB 0.665 39.160 38.487 0.013 0.000 1.495 145 N HN -0.127 nan 8.380 nan 0.000 0.511 146 A N -0.262 122.573 122.820 0.025 0.000 1.948 146 A HA -0.228 4.095 4.320 0.005 0.000 0.220 146 A C 1.916 179.524 177.584 0.040 0.000 1.177 146 A CA 2.306 54.362 52.037 0.031 0.000 0.636 146 A CB -1.043 17.966 19.000 0.015 0.000 0.815 146 A HN 0.863 nan 8.150 nan 0.000 0.449 147 E N -0.146 120.073 120.200 0.032 0.000 2.051 147 E HA -0.144 4.209 4.350 0.005 0.000 0.189 147 E C 1.749 178.380 176.600 0.052 0.000 0.979 147 E CA 1.376 57.800 56.400 0.039 0.000 0.803 147 E CB -0.273 29.439 29.700 0.021 0.000 0.761 147 E HN 0.501 nan 8.360 nan 0.000 0.451 148 D N -0.510 119.914 120.400 0.040 0.000 2.149 148 D HA -0.054 4.589 4.640 0.005 0.000 0.201 148 D C 1.661 177.994 176.300 0.055 0.000 0.972 148 D CA 1.169 55.194 54.000 0.041 0.000 0.835 148 D CB 0.046 40.862 40.800 0.027 0.000 0.966 148 D HN 0.286 nan 8.370 nan 0.000 0.476 149 A N 0.612 123.465 122.820 0.055 0.000 2.015 149 A HA -0.119 4.204 4.320 0.005 0.000 0.219 149 A C 2.085 179.719 177.584 0.084 0.000 1.163 149 A CA 0.608 52.681 52.037 0.059 0.000 0.646 149 A CB -0.401 18.630 19.000 0.053 0.000 0.806 149 A HN 0.283 nan 8.150 nan 0.000 0.448 150 L N -1.153 120.137 121.223 0.112 0.000 2.056 150 L HA -0.068 4.275 4.340 0.005 0.000 0.207 150 L C 2.320 179.353 176.870 0.272 0.000 1.078 150 L CA 1.727 56.676 54.840 0.181 0.000 0.749 150 L CB -0.511 41.670 42.059 0.202 0.000 0.901 150 L HN 0.278 nan 8.230 nan 0.000 0.433 151 M N -0.572 119.151 119.600 0.206 0.000 2.086 151 M HA -0.098 4.385 4.480 0.005 0.000 0.261 151 M C 2.256 178.644 176.300 0.148 0.000 1.067 151 M CA 1.622 57.037 55.300 0.193 0.000 1.116 151 M CB -1.902 30.747 32.600 0.080 0.000 1.348 151 M HN 0.406 nan 8.290 nan 0.000 0.407 152 G N 0.129 108.980 108.800 0.084 0.000 2.631 152 G HA2 -0.272 3.690 3.960 0.005 0.000 0.219 152 G HA3 -0.272 3.690 3.960 0.005 0.000 0.219 152 G C 1.569 176.469 174.900 -0.000 0.000 1.214 152 G CA 1.932 47.055 45.100 0.039 0.000 0.785 152 G HN 0.577 nan 8.290 nan 0.000 0.596 153 A N -0.268 122.540 122.820 -0.020 0.000 2.024 153 A HA 0.085 4.408 4.320 0.005 0.000 0.220 153 A C 2.206 179.519 177.584 -0.452 0.000 1.164 153 A CA 1.632 53.577 52.037 -0.152 0.000 0.643 153 A CB -0.476 18.499 19.000 -0.041 0.000 0.806 153 A HN 0.322 nan 8.150 nan 0.000 0.451 154 F N -0.487 119.274 119.950 -0.316 0.000 2.128 154 F HA -0.103 4.426 4.527 0.004 0.000 0.295 154 F C 2.486 178.151 175.800 -0.225 0.000 1.100 154 F CA 1.556 59.322 58.000 -0.390 0.000 1.260 154 F CB -0.552 38.328 39.000 -0.200 0.000 1.009 154 F HN 0.023 nan 8.300 nan 0.000 0.476 155 V N 0.670 120.636 119.914 0.086 0.000 2.287 155 V HA -0.311 3.812 4.120 0.005 0.000 0.248 155 V C 2.229 178.363 176.094 0.065 0.000 1.053 155 V CA 1.917 64.284 62.300 0.111 0.000 1.027 155 V CB -0.622 31.266 31.823 0.108 0.000 0.646 155 V HN 0.291 nan 8.190 nan 0.000 0.447 156 I N -0.167 120.374 120.570 -0.049 0.000 2.676 156 I HA -0.139 4.034 4.170 0.005 0.000 0.259 156 I C 2.278 178.298 176.117 -0.162 0.000 1.194 156 I CA 1.303 62.528 61.300 -0.125 0.000 1.473 156 I CB -0.654 37.269 38.000 -0.129 0.000 1.096 156 I HN 0.325 nan 8.210 nan 0.000 0.443 157 T N -0.403 114.044 114.554 -0.177 0.000 2.937 157 T HA -0.121 4.232 4.350 0.005 0.000 0.260 157 T C 1.568 176.242 174.700 -0.045 0.000 1.051 157 T CA 1.070 63.081 62.100 -0.149 0.000 1.141 157 T CB -0.169 68.519 68.868 -0.300 0.000 0.879 157 T HN 0.294 nan 8.240 nan 0.000 0.459 158 D N 1.506 121.909 120.400 0.005 0.000 2.087 158 D HA -0.113 4.530 4.640 0.005 0.000 0.192 158 D C 2.133 178.508 176.300 0.126 0.000 0.993 158 D CA 1.201 55.274 54.000 0.121 0.000 0.828 158 D CB -0.363 40.557 40.800 0.201 0.000 0.968 158 D HN 0.303 nan 8.370 nan 0.000 0.448 159 M N -0.508 119.119 119.600 0.044 0.000 2.065 159 M HA -0.211 4.272 4.480 0.005 0.000 0.259 159 M C 1.959 178.092 176.300 -0.279 0.000 1.069 159 M CA 1.533 56.623 55.300 -0.350 0.000 1.110 159 M CB -0.182 31.893 32.600 -0.875 0.000 1.328 159 M HN 0.035 nan 8.290 nan 0.000 0.405 160 I N 1.332 121.734 120.570 -0.279 0.000 2.394 160 I HA -0.232 3.941 4.170 0.005 0.000 0.251 160 I C 2.129 178.070 176.117 -0.295 0.000 1.136 160 I CA 1.312 62.390 61.300 -0.370 0.000 1.425 160 I CB -0.788 36.886 38.000 -0.543 0.000 1.079 160 I HN 0.493 nan 8.210 nan 0.000 0.425 161 N N 0.101 118.758 118.700 -0.071 0.000 2.409 161 N HA -0.184 4.559 4.740 0.005 0.000 0.179 161 N C 1.800 177.373 175.510 0.105 0.000 1.032 161 N CA 0.927 54.086 53.050 0.182 0.000 0.898 161 N CB -0.138 38.516 38.487 0.277 0.000 0.971 161 N HN 0.305 nan 8.380 nan 0.000 0.441 162 M N -0.148 119.476 119.600 0.041 0.000 2.099 162 M HA 0.052 4.535 4.480 0.005 0.000 0.262 162 M C 1.395 177.695 176.300 -0.001 0.000 1.067 162 M CA 1.566 56.892 55.300 0.044 0.000 1.124 162 M CB -0.144 32.500 32.600 0.075 0.000 1.353 162 M HN 0.094 nan 8.290 nan 0.000 0.410 163 M N -0.262 119.296 119.600 -0.070 0.000 2.628 163 M HA 0.154 4.637 4.480 0.005 0.000 0.232 163 M C 1.622 177.900 176.300 -0.037 0.000 1.128 163 M CA 0.463 55.710 55.300 -0.087 0.000 1.040 163 M CB -0.314 32.183 32.600 -0.172 0.000 1.608 163 M HN 0.522 nan 8.290 nan 0.000 0.507 164 A N 0.759 123.591 122.820 0.021 0.000 1.924 164 A HA 0.026 4.349 4.320 0.005 0.000 0.211 164 A C 1.829 179.460 177.584 0.079 0.000 1.198 164 A CA 0.680 52.772 52.037 0.091 0.000 0.657 164 A CB -0.053 19.089 19.000 0.237 0.000 0.852 164 A HN 0.342 nan 8.150 nan 0.000 0.454 165 K N 0.634 121.075 120.400 0.070 0.000 2.632 165 K HA 0.109 4.432 4.320 0.005 0.000 0.196 165 K C 0.583 177.206 176.600 0.038 0.000 1.023 165 K CA 0.209 56.529 56.287 0.055 0.000 1.098 165 K CB -0.036 32.496 32.500 0.054 0.000 0.862 165 K HN 0.349 nan 8.250 nan 0.000 0.504 166 S N -0.831 114.887 115.700 0.030 0.000 2.758 166 S HA 0.300 4.773 4.470 0.005 0.000 0.292 166 S C 0.929 175.544 174.600 0.025 0.000 1.131 166 S CA -0.506 57.706 58.200 0.019 0.000 0.997 166 S CB 1.142 64.343 63.200 0.002 0.000 1.111 166 S HN 0.253 nan 8.310 nan 0.000 0.552 167 T N -1.166 113.402 114.554 0.023 0.000 3.098 167 T HA 0.236 4.589 4.350 0.005 0.000 0.256 167 T C 0.029 174.748 174.700 0.032 0.000 0.921 167 T CA -0.133 61.985 62.100 0.030 0.000 0.916 167 T CB -0.267 68.619 68.868 0.029 0.000 1.246 167 T HN 0.487 nan 8.240 nan 0.000 0.511 168 D N 1.995 122.411 120.400 0.027 0.000 3.179 168 D HA 0.218 4.861 4.640 0.005 0.000 0.267 168 D C 1.390 177.706 176.300 0.026 0.000 1.348 168 D CA -0.544 53.476 54.000 0.033 0.000 0.897 168 D CB -0.267 40.552 40.800 0.031 0.000 1.062 168 D HN 0.062 nan 8.370 nan 0.000 0.494 169 L N 0.440 121.675 121.223 0.021 0.000 2.270 169 L HA -0.188 4.155 4.340 0.005 0.000 0.217 169 L C 0.564 177.419 176.870 -0.025 0.000 1.107 169 L CA 1.750 56.578 54.840 -0.021 0.000 0.772 169 L CB -0.206 41.845 42.059 -0.013 0.000 0.902 169 L HN 0.133 nan 8.230 nan 0.000 0.439 170 D N -0.696 119.747 120.400 0.073 0.000 2.183 170 D HA -0.113 4.530 4.640 0.005 0.000 0.203 170 D C 1.947 178.319 176.300 0.119 0.000 0.969 170 D CA 0.827 54.922 54.000 0.159 0.000 0.842 170 D CB 0.187 41.087 40.800 0.166 0.000 0.957 170 D HN 0.385 nan 8.370 nan 0.000 0.484 171 N N 0.202 118.941 118.700 0.066 0.000 2.511 171 N HA -0.069 4.674 4.740 0.005 0.000 0.190 171 N C 0.948 176.477 175.510 0.032 0.000 1.037 171 N CA 0.827 53.911 53.050 0.057 0.000 0.895 171 N CB 0.112 38.628 38.487 0.050 0.000 1.149 171 N HN 0.195 nan 8.380 nan 0.000 0.437 172 D N 1.244 121.651 120.400 0.012 0.000 2.351 172 D HA -0.103 4.540 4.640 0.005 0.000 0.216 172 D C 1.803 178.087 176.300 -0.026 0.000 0.968 172 D CA 0.094 54.094 54.000 -0.001 0.000 0.899 172 D CB -0.392 40.406 40.800 -0.003 0.000 0.907 172 D HN 0.160 nan 8.370 nan 0.000 0.514 173 I N 1.412 121.945 120.570 -0.062 0.000 2.143 173 I HA -0.329 3.844 4.170 0.005 0.000 0.245 173 I C 1.159 177.239 176.117 -0.061 0.000 1.068 173 I CA 1.835 63.049 61.300 -0.143 0.000 1.326 173 I CB -0.287 37.550 38.000 -0.271 0.000 1.028 173 I HN -0.089 nan 8.210 nan 0.000 0.412 174 D N -0.455 119.964 120.400 0.032 0.000 2.317 174 D HA -0.130 4.512 4.640 0.005 0.000 0.211 174 D C 1.980 178.304 176.300 0.041 0.000 0.966 174 D CA 0.721 54.767 54.000 0.077 0.000 0.876 174 D CB 0.099 40.955 40.800 0.093 0.000 0.927 174 D HN 0.503 nan 8.370 nan 0.000 0.519 175 E N 0.899 121.111 120.200 0.021 0.000 2.021 175 E HA -0.036 4.317 4.350 0.005 0.000 0.189 175 E C 2.246 178.859 176.600 0.021 0.000 0.980 175 E CA 0.591 57.003 56.400 0.020 0.000 0.803 175 E CB -0.318 29.391 29.700 0.015 0.000 0.766 175 E HN 0.149 nan 8.360 nan 0.000 0.449 176 L N 0.462 121.687 121.223 0.003 0.000 2.043 176 L HA -0.193 4.150 4.340 0.005 0.000 0.212 176 L C 2.569 179.464 176.870 0.043 0.000 1.075 176 L CA 1.245 56.093 54.840 0.013 0.000 0.752 176 L CB -0.594 41.442 42.059 -0.037 0.000 0.891 176 L HN 0.226 nan 8.230 nan 0.000 0.432 177 I N -0.538 120.029 120.570 -0.006 0.000 2.286 177 I HA -0.310 3.862 4.170 0.005 0.000 0.248 177 I C 2.676 178.842 176.117 0.082 0.000 1.115 177 I CA 1.300 62.607 61.300 0.011 0.000 1.392 177 I CB -0.239 37.744 38.000 -0.028 0.000 1.065 177 I HN 0.352 nan 8.210 nan 0.000 0.418 178 Q N 0.858 120.695 119.800 0.061 0.000 2.172 178 Q HA -0.176 4.167 4.340 0.005 0.000 0.200 178 Q C 2.003 178.036 176.000 0.055 0.000 0.964 178 Q CA 1.181 57.016 55.803 0.054 0.000 0.855 178 Q CB 0.184 28.945 28.738 0.038 0.000 0.918 178 Q HN 0.490 nan 8.270 nan 0.000 0.444 179 E N -0.546 119.693 120.200 0.066 0.000 2.106 179 E HA -0.165 4.188 4.350 0.005 0.000 0.192 179 E C 1.544 178.179 176.600 0.060 0.000 0.984 179 E CA 0.797 57.228 56.400 0.052 0.000 0.806 179 E CB -0.091 29.643 29.700 0.057 0.000 0.750 179 E HN 0.304 nan 8.360 nan 0.000 0.458 180 F N 2.120 122.050 119.950 -0.034 0.000 2.039 180 F HA -0.162 4.368 4.527 0.004 0.000 0.294 180 F C 2.141 177.918 175.800 -0.039 0.000 1.130 180 F CA 1.717 59.692 58.000 -0.041 0.000 1.189 180 F CB -0.064 38.902 39.000 -0.056 0.000 0.983 180 F HN -0.111 nan 8.300 nan 0.000 0.471 181 E N -0.268 120.048 120.200 0.192 0.000 2.169 181 E HA -0.353 4.000 4.350 0.005 0.000 0.202 181 E C 1.957 178.550 176.600 -0.011 0.000 1.016 181 E CA 1.765 58.215 56.400 0.083 0.000 0.817 181 E CB -0.290 29.450 29.700 0.066 0.000 0.736 181 E HN 0.457 nan 8.360 nan 0.000 0.462 182 E N 1.330 121.518 120.200 -0.020 0.000 2.007 182 E HA -0.163 4.190 4.350 0.005 0.000 0.194 182 E C 1.741 178.284 176.600 -0.095 0.000 0.999 182 E CA 1.213 57.587 56.400 -0.045 0.000 0.811 182 E CB -0.059 29.623 29.700 -0.029 0.000 0.762 182 E HN -0.013 nan 8.360 nan 0.000 0.450 183 R N -0.372 120.039 120.500 -0.149 0.000 2.362 183 R HA 0.018 4.360 4.340 0.005 0.000 0.204 183 R C 0.493 176.641 176.300 -0.253 0.000 1.088 183 R CA 0.377 56.361 56.100 -0.192 0.000 1.121 183 R CB 0.055 30.220 30.300 -0.224 0.000 0.954 183 R HN 0.055 nan 8.270 nan 0.000 0.478 184 R N -0.875 119.489 120.500 -0.226 0.000 2.636 184 R HA 0.099 4.442 4.340 0.005 0.000 0.259 184 R C -0.250 175.983 176.300 -0.112 0.000 0.970 184 R CA -0.120 55.851 56.100 -0.215 0.000 1.107 184 R CB 0.485 30.580 30.300 -0.341 0.000 1.687 184 R HN 0.043 nan 8.270 nan 0.000 0.527 185 K N 1.482 121.834 120.400 -0.080 0.000 3.353 185 K HA -0.168 4.154 4.320 0.005 0.000 0.272 185 K C -0.681 175.903 176.600 -0.025 0.000 1.071 185 K CA 0.671 56.932 56.287 -0.045 0.000 0.789 185 K CB -0.897 31.577 32.500 -0.044 0.000 1.325 185 K HN 0.146 nan 8.250 nan 0.000 0.464 186 R N 0.239 120.735 120.500 -0.007 0.000 2.574 186 R HA 0.325 4.668 4.340 0.005 0.000 0.288 186 R C -0.429 175.884 176.300 0.022 0.000 1.004 186 R CA -0.940 55.169 56.100 0.016 0.000 0.895 186 R CB 2.122 32.452 30.300 0.049 0.000 1.191 186 R HN -0.045 nan 8.270 nan 0.000 0.444 187 V N 5.137 125.053 119.914 0.003 0.000 2.439 187 V HA 0.133 4.256 4.120 0.005 0.000 0.271 187 V C 0.494 176.568 176.094 -0.034 0.000 1.040 187 V CA 0.063 62.358 62.300 -0.009 0.000 1.002 187 V CB 0.782 32.597 31.823 -0.014 0.000 1.000 187 V HN 0.572 nan 8.190 nan 0.000 0.477 188 I N 6.292 126.842 120.570 -0.034 0.000 2.802 188 I HA 0.242 4.415 4.170 0.005 0.000 0.307 188 I C 0.383 176.427 176.117 -0.122 0.000 1.232 188 I CA -0.449 60.801 61.300 -0.084 0.000 1.060 188 I CB 0.280 38.247 38.000 -0.054 0.000 1.866 188 I HN 0.497 nan 8.210 nan 0.000 0.568 189 L N 3.920 125.019 121.223 -0.206 0.000 2.806 189 L HA -0.170 4.173 4.340 0.005 0.000 0.282 189 L C 0.339 177.053 176.870 -0.260 0.000 1.166 189 L CA 0.906 55.587 54.840 -0.265 0.000 0.969 189 L CB -0.564 41.188 42.059 -0.511 0.000 1.304 189 L HN 0.447 nan 8.230 nan 0.000 0.474 190 H N 3.174 122.198 119.070 -0.077 0.000 2.727 190 H HA 0.542 5.101 4.556 0.005 0.000 0.330 190 H C -0.841 174.577 175.328 0.149 0.000 0.986 190 H CA -0.667 55.393 56.048 0.021 0.000 1.251 190 H CB 1.407 31.158 29.762 -0.017 0.000 1.493 190 H HN 0.510 nan 8.280 nan 0.000 0.515 191 S N 2.845 118.764 115.700 0.364 0.000 2.726 191 S HA 0.719 5.191 4.470 0.005 0.000 0.308 191 S C -0.876 173.727 174.600 0.004 0.000 1.115 191 S CA -0.462 57.768 58.200 0.050 0.000 0.965 191 S CB 1.653 64.901 63.200 0.080 0.000 1.145 191 S HN 0.542 nan 8.310 nan 0.000 0.532 192 V N 0.693 120.530 119.914 -0.128 0.000 2.623 192 V HA 0.670 4.793 4.120 0.005 0.000 0.304 192 V C -1.108 174.745 176.094 -0.401 0.000 1.054 192 V CA -0.766 61.393 62.300 -0.236 0.000 0.882 192 V CB 1.168 32.831 31.823 -0.266 0.000 1.002 192 V HN 0.568 nan 8.190 nan 0.000 0.424 193 L N 3.284 124.177 121.223 -0.550 0.000 2.257 193 L HA 0.758 5.101 4.340 0.005 0.000 0.257 193 L C -0.942 175.400 176.870 -0.880 0.000 1.033 193 L CA -0.492 54.020 54.840 -0.547 0.000 0.835 193 L CB 2.300 44.188 42.059 -0.285 0.000 1.398 193 L HN 0.675 nan 8.230 nan 0.000 0.429 194 F N -0.754 119.071 119.950 -0.208 0.000 2.576 194 F HA 0.565 5.095 4.527 0.005 0.000 0.313 194 F C -0.240 175.455 175.800 -0.174 0.000 1.078 194 F CA -0.610 57.280 58.000 -0.184 0.000 0.921 194 F CB 1.716 40.666 39.000 -0.083 0.000 1.232 194 F HN 0.142 nan 8.300 nan 0.000 0.459 195 Y N 0.000 120.398 120.300 0.163 0.000 2.660 195 Y HA 0.000 4.553 4.550 0.005 0.000 0.201 195 Y CA 0.000 58.149 58.100 0.082 0.000 1.940 195 Y CB 0.000 38.486 38.460 0.043 0.000 1.050 195 Y HN 0.000 nan 8.280 nan 0.000 0.758