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 1a8r_1_A DATA FIRST_RESID 1 DATA SEQUENCE PSLSKEAALV HEALVARGLE TPLRPPVHEM DNETRKSLIA GHMTEIMQLL DATA SEQUENCE NLDLADDSLM ETPHRIAKMY VDEIFSGLDY ANFPKITLIE NKMKVDEMVT DATA SEQUENCE VRDITLTSTC ESHFVTIDGK ATVAYIPKDS VIGLSKINRI VQFFAQRPQV DATA SEQUENCE QERLTQQILI ALQTLLGTNN VAVSIDAVHY CVKARGIRDA TSATTTTSLG DATA SEQUENCE GLFKSSQNTR HEFLRAVRHH N VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.311 177.300 0.019 0.000 1.155 1 P CA 0.000 63.110 63.100 0.017 0.000 0.800 1 P CB 0.000 31.708 31.700 0.013 0.000 0.726 2 S N -0.637 115.076 115.700 0.021 0.000 2.761 2 S HA 0.508 4.978 4.470 -0.000 0.000 0.290 2 S C -1.485 173.132 174.600 0.027 0.000 1.222 2 S CA -0.758 57.456 58.200 0.023 0.000 0.954 2 S CB -0.101 63.107 63.200 0.014 0.000 1.281 2 S HN 0.081 nan 8.310 nan 0.000 0.527 3 L N 2.853 124.090 121.223 0.023 0.000 2.461 3 L HA 0.339 4.679 4.340 -0.000 0.000 0.272 3 L C 0.931 177.806 176.870 0.007 0.000 1.197 3 L CA -0.355 54.499 54.840 0.023 0.000 0.836 3 L CB 0.618 42.676 42.059 -0.002 0.000 1.105 3 L HN 0.797 nan 8.230 nan 0.000 0.477 4 S N 1.489 117.198 115.700 0.016 0.000 2.600 4 S HA 0.141 4.611 4.470 -0.000 0.000 0.265 4 S C 0.838 175.425 174.600 -0.022 0.000 1.325 4 S CA -0.653 57.556 58.200 0.015 0.000 1.002 4 S CB 1.122 64.357 63.200 0.059 0.000 0.921 4 S HN 0.602 nan 8.310 nan 0.000 0.554 5 K N 0.849 121.242 120.400 -0.012 0.000 2.063 5 K HA -0.168 4.152 4.320 -0.000 0.000 0.208 5 K C 2.058 178.626 176.600 -0.053 0.000 1.048 5 K CA 2.013 58.283 56.287 -0.028 0.000 0.928 5 K CB -0.324 32.170 32.500 -0.010 0.000 0.713 5 K HN 0.657 nan 8.250 nan 0.000 0.442 6 E N 0.760 120.943 120.200 -0.028 0.000 2.077 6 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 6 E C 1.956 178.363 176.600 -0.323 0.000 0.989 6 E CA 1.290 57.663 56.400 -0.046 0.000 0.800 6 E CB -0.254 29.538 29.700 0.155 0.000 0.746 6 E HN 0.339 nan 8.360 nan 0.000 0.452 7 A N 1.164 123.729 122.820 -0.426 0.000 1.908 7 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 7 A C 2.362 179.681 177.584 -0.442 0.000 1.181 7 A CA 2.046 53.669 52.037 -0.690 0.000 0.627 7 A CB -0.960 17.896 19.000 -0.241 0.000 0.818 7 A HN 0.296 nan 8.150 nan 0.000 0.445 8 A N -0.224 122.444 122.820 -0.254 0.000 1.845 8 A HA -0.047 4.273 4.320 -0.000 0.000 0.215 8 A C 2.199 179.677 177.584 -0.177 0.000 1.195 8 A CA 1.507 53.431 52.037 -0.189 0.000 0.616 8 A CB -0.774 18.155 19.000 -0.117 0.000 0.832 8 A HN 0.463 nan 8.150 nan 0.000 0.443 9 L N -0.451 120.688 121.223 -0.140 0.000 1.990 9 L HA -0.230 4.110 4.340 -0.000 0.000 0.213 9 L C 2.606 179.427 176.870 -0.081 0.000 1.072 9 L CA 1.600 56.382 54.840 -0.096 0.000 0.755 9 L CB -0.730 41.293 42.059 -0.059 0.000 0.889 9 L HN 0.273 nan 8.230 nan 0.000 0.432 10 V N -0.747 119.112 119.914 -0.092 0.000 2.287 10 V HA -0.348 3.772 4.120 -0.000 0.000 0.248 10 V C 2.522 178.666 176.094 0.084 0.000 1.053 10 V CA 2.212 64.529 62.300 0.029 0.000 1.027 10 V CB -0.808 31.048 31.823 0.054 0.000 0.646 10 V HN 0.524 nan 8.190 nan 0.000 0.447 11 H N 0.678 119.609 119.070 -0.233 0.000 2.352 11 H HA -0.162 4.394 4.556 -0.000 0.000 0.299 11 H C 2.252 177.482 175.328 -0.165 0.000 1.097 11 H CA 2.299 58.144 56.048 -0.339 0.000 1.311 11 H CB -0.175 29.077 29.762 -0.850 0.000 1.377 11 H HN 0.569 nan 8.280 nan 0.000 0.504 12 E N -0.057 119.997 120.200 -0.242 0.000 2.023 12 E HA -0.178 4.172 4.350 -0.000 0.000 0.196 12 E C 2.464 178.985 176.600 -0.132 0.000 1.003 12 E CA 1.045 57.293 56.400 -0.253 0.000 0.809 12 E CB -0.273 29.321 29.700 -0.176 0.000 0.755 12 E HN 0.562 nan 8.360 nan 0.000 0.449 13 A N 1.307 124.090 122.820 -0.061 0.000 1.917 13 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 13 A C 2.234 179.817 177.584 -0.002 0.000 1.182 13 A CA 1.396 53.420 52.037 -0.023 0.000 0.633 13 A CB -0.784 18.217 19.000 0.002 0.000 0.819 13 A HN 0.150 nan 8.150 nan 0.000 0.448 14 L N -0.697 120.552 121.223 0.044 0.000 2.056 14 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 14 L C 2.533 179.432 176.870 0.048 0.000 1.078 14 L CA 1.080 55.966 54.840 0.076 0.000 0.749 14 L CB -0.603 41.573 42.059 0.195 0.000 0.901 14 L HN 0.263 nan 8.230 nan 0.000 0.433 15 V N 0.197 120.116 119.914 0.009 0.000 2.343 15 V HA -0.282 3.838 4.120 -0.000 0.000 0.247 15 V C 2.805 178.877 176.094 -0.037 0.000 1.051 15 V CA 1.737 64.019 62.300 -0.030 0.000 1.036 15 V CB -0.985 30.748 31.823 -0.150 0.000 0.654 15 V HN 0.471 nan 8.190 nan 0.000 0.451 16 A N 0.319 123.108 122.820 -0.051 0.000 1.908 16 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 16 A C 2.217 179.788 177.584 -0.023 0.000 1.181 16 A CA 2.022 54.034 52.037 -0.040 0.000 0.627 16 A CB -0.455 18.519 19.000 -0.043 0.000 0.818 16 A HN 0.463 nan 8.150 nan 0.000 0.445 17 R N -1.069 119.422 120.500 -0.014 0.000 2.313 17 R HA 0.247 4.587 4.340 -0.000 0.000 0.199 17 R C 1.255 177.553 176.300 -0.004 0.000 0.958 17 R CA 0.521 56.615 56.100 -0.009 0.000 1.047 17 R CB -0.765 29.529 30.300 -0.010 0.000 0.955 17 R HN 0.813 nan 8.270 nan 0.000 0.481 18 G N 0.468 109.268 108.800 0.001 0.000 2.221 18 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.265 18 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.265 18 G C 0.475 175.385 174.900 0.017 0.000 1.041 18 G CA 0.369 45.474 45.100 0.008 0.000 0.807 18 G HN 0.396 nan 8.290 nan 0.000 0.502 19 L N -0.665 120.573 121.223 0.025 0.000 2.585 19 L HA 0.206 4.546 4.340 -0.000 0.000 0.226 19 L C 1.221 178.126 176.870 0.058 0.000 1.113 19 L CA -0.211 54.644 54.840 0.025 0.000 0.876 19 L CB -0.018 42.041 42.059 -0.000 0.000 1.072 19 L HN 0.193 nan 8.230 nan 0.000 0.468 20 E N 1.206 121.464 120.200 0.098 0.000 2.413 20 E HA 0.021 4.371 4.350 -0.000 0.000 0.263 20 E C 0.020 176.679 176.600 0.098 0.000 1.015 20 E CA 0.256 56.745 56.400 0.149 0.000 0.916 20 E CB 0.700 30.524 29.700 0.207 0.000 0.947 20 E HN 0.013 nan 8.360 nan 0.000 0.440 21 T N 4.466 119.082 114.554 0.103 0.000 2.930 21 T HA 0.103 4.453 4.350 -0.000 0.000 0.306 21 T C -2.146 172.571 174.700 0.029 0.000 1.045 21 T CA -0.928 61.199 62.100 0.045 0.000 1.134 21 T CB 0.167 69.047 68.868 0.020 0.000 0.961 21 T HN 0.132 nan 8.240 nan 0.000 0.545 22 P HA 0.168 nan 4.420 nan 0.000 0.248 22 P C -0.971 176.319 177.300 -0.016 0.000 1.254 22 P CA 0.004 63.103 63.100 -0.002 0.000 1.252 22 P CB -0.119 31.573 31.700 -0.012 0.000 1.465 23 L N 3.403 124.629 121.223 0.005 0.000 2.386 23 L HA 0.485 4.825 4.340 -0.000 0.000 0.271 23 L C -0.184 176.694 176.870 0.014 0.000 0.993 23 L CA -0.818 54.021 54.840 -0.002 0.000 0.819 23 L CB 1.781 43.844 42.059 0.006 0.000 1.294 23 L HN 0.072 nan 8.230 nan 0.000 0.414 24 R N 4.049 124.550 120.500 0.002 0.000 2.404 24 R HA 0.538 4.878 4.340 -0.000 0.000 0.291 24 R C -2.187 174.119 176.300 0.009 0.000 1.025 24 R CA -1.599 54.503 56.100 0.003 0.000 0.991 24 R CB 0.365 30.660 30.300 -0.009 0.000 1.053 24 R HN 0.501 nan 8.270 nan 0.000 0.479 25 P HA 0.043 nan 4.420 nan 0.000 0.268 25 P C -2.383 174.914 177.300 -0.005 0.000 1.208 25 P CA -0.914 62.194 63.100 0.014 0.000 0.777 25 P CB 0.064 31.768 31.700 0.007 0.000 0.875 26 P HA -0.068 nan 4.420 nan 0.000 0.250 26 P C 0.765 178.037 177.300 -0.048 0.000 1.198 26 P CA 0.438 63.537 63.100 -0.002 0.000 1.118 26 P CB -0.129 31.581 31.700 0.018 0.000 1.208 27 V N 1.987 121.845 119.914 -0.092 0.000 2.407 27 V HA -0.168 3.952 4.120 -0.000 0.000 0.248 27 V C 0.691 176.506 176.094 -0.465 0.000 1.055 27 V CA 1.534 63.675 62.300 -0.264 0.000 1.049 27 V CB -1.001 30.666 31.823 -0.260 0.000 0.662 27 V HN 0.594 nan 8.190 nan 0.000 0.455 28 H N -1.848 117.234 119.070 0.020 0.000 2.954 28 H HA 0.339 4.895 4.556 -0.000 0.000 0.361 28 H C -0.602 174.739 175.328 0.023 0.000 1.122 28 H CA -0.605 55.455 56.048 0.020 0.000 1.217 28 H CB 1.235 31.009 29.762 0.020 0.000 1.776 28 H HN 0.167 nan 8.280 nan 0.000 0.533 29 E N 3.245 123.535 120.200 0.149 0.000 2.346 29 E HA 0.059 4.409 4.350 -0.000 0.000 0.317 29 E C -0.455 176.194 176.600 0.081 0.000 1.404 29 E CA -0.178 56.277 56.400 0.091 0.000 1.534 29 E CB 0.342 30.082 29.700 0.067 0.000 1.309 29 E HN 0.308 nan 8.360 nan 0.000 0.499 30 M N 1.907 121.561 119.600 0.090 0.000 2.188 30 M HA 0.087 4.567 4.480 -0.000 0.000 0.357 30 M C 0.001 176.332 176.300 0.052 0.000 1.204 30 M CA -0.471 54.865 55.300 0.061 0.000 1.095 30 M CB 0.856 33.493 32.600 0.062 0.000 1.604 30 M HN 0.075 nan 8.290 nan 0.000 0.464 31 D N 3.091 123.515 120.400 0.039 0.000 2.455 31 D HA -0.048 4.592 4.640 -0.000 0.000 0.241 31 D C 0.404 176.727 176.300 0.038 0.000 1.138 31 D CA 0.307 54.329 54.000 0.036 0.000 0.877 31 D CB 0.755 41.572 40.800 0.028 0.000 1.187 31 D HN 0.741 nan 8.370 nan 0.000 0.451 32 N N 2.800 121.523 118.700 0.038 0.000 2.184 32 N HA -0.222 4.518 4.740 -0.000 0.000 0.190 32 N C 1.272 176.800 175.510 0.030 0.000 1.011 32 N CA 1.381 54.453 53.050 0.038 0.000 0.867 32 N CB 0.001 38.508 38.487 0.034 0.000 0.993 32 N HN 0.584 nan 8.380 nan 0.000 0.433 33 E N -0.577 119.639 120.200 0.026 0.000 2.085 33 E HA -0.134 4.216 4.350 -0.000 0.000 0.194 33 E C 1.497 178.111 176.600 0.024 0.000 0.994 33 E CA 1.520 57.933 56.400 0.022 0.000 0.801 33 E CB -0.149 29.566 29.700 0.026 0.000 0.743 33 E HN 0.387 nan 8.360 nan 0.000 0.453 34 T N 0.456 115.026 114.554 0.028 0.000 2.942 34 T HA -0.029 4.321 4.350 -0.000 0.000 0.265 34 T C 1.732 176.456 174.700 0.040 0.000 1.062 34 T CA 0.536 62.654 62.100 0.029 0.000 1.139 34 T CB -0.009 68.873 68.868 0.023 0.000 0.883 34 T HN 0.087 nan 8.240 nan 0.000 0.468 35 R N 1.101 121.630 120.500 0.048 0.000 2.066 35 R HA 0.015 4.355 4.340 -0.000 0.000 0.232 35 R C 2.536 178.876 176.300 0.067 0.000 1.131 35 R CA 1.125 57.266 56.100 0.069 0.000 0.955 35 R CB -0.105 30.240 30.300 0.075 0.000 0.851 35 R HN 0.337 nan 8.270 nan 0.000 0.432 36 K N 0.301 120.722 120.400 0.035 0.000 2.063 36 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 36 K C 2.262 178.861 176.600 -0.001 0.000 1.048 36 K CA 1.924 58.209 56.287 -0.004 0.000 0.928 36 K CB -0.100 32.360 32.500 -0.067 0.000 0.713 36 K HN 0.207 nan 8.250 nan 0.000 0.442 37 S N 1.439 117.148 115.700 0.015 0.000 2.368 37 S HA -0.117 4.353 4.470 -0.000 0.000 0.225 37 S C 2.083 176.696 174.600 0.023 0.000 1.030 37 S CA 0.901 59.114 58.200 0.022 0.000 0.999 37 S CB -0.585 62.629 63.200 0.024 0.000 0.844 37 S HN 0.163 nan 8.310 nan 0.000 0.459 38 L N 0.840 122.089 121.223 0.042 0.000 2.027 38 L HA 0.015 4.355 4.340 -0.000 0.000 0.206 38 L C 2.653 179.607 176.870 0.140 0.000 1.074 38 L CA 1.262 56.135 54.840 0.054 0.000 0.745 38 L CB -0.592 41.530 42.059 0.105 0.000 0.898 38 L HN 0.281 nan 8.230 nan 0.000 0.433 39 I N -0.086 120.595 120.570 0.184 0.000 2.226 39 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 39 I C 2.825 179.040 176.117 0.163 0.000 1.100 39 I CA 1.167 62.609 61.300 0.237 0.000 1.374 39 I CB -0.498 37.630 38.000 0.214 0.000 1.057 39 I HN 0.220 nan 8.210 nan 0.000 0.413 40 A N 1.063 123.926 122.820 0.072 0.000 1.883 40 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 40 A C 2.456 180.062 177.584 0.038 0.000 1.186 40 A CA 2.083 54.142 52.037 0.036 0.000 0.624 40 A CB -1.515 17.496 19.000 0.019 0.000 0.822 40 A HN 0.466 nan 8.150 nan 0.000 0.444 41 G N -1.326 107.475 108.800 0.001 0.000 2.446 41 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.217 41 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.217 41 G C 1.516 176.379 174.900 -0.062 0.000 1.168 41 G CA 1.137 46.200 45.100 -0.063 0.000 0.771 41 G HN 0.679 nan 8.290 nan 0.000 0.551 42 H N -0.316 118.777 119.070 0.039 0.000 2.353 42 H HA -0.007 4.549 4.556 -0.000 0.000 0.300 42 H C 2.773 178.128 175.328 0.045 0.000 1.090 42 H CA 1.366 57.439 56.048 0.042 0.000 1.327 42 H CB -0.121 29.673 29.762 0.053 0.000 1.383 42 H HN 0.200 nan 8.280 nan 0.000 0.508 43 M N 0.172 119.874 119.600 0.170 0.000 2.117 43 M HA -0.112 4.368 4.480 -0.000 0.000 0.262 43 M C 2.317 178.657 176.300 0.067 0.000 1.065 43 M CA 1.089 56.454 55.300 0.108 0.000 1.114 43 M CB -1.180 31.463 32.600 0.072 0.000 1.361 43 M HN 0.140 nan 8.290 nan 0.000 0.408 44 T N 0.537 115.120 114.554 0.047 0.000 2.720 44 T HA -0.152 4.198 4.350 -0.000 0.000 0.268 44 T C 1.778 176.496 174.700 0.029 0.000 1.037 44 T CA 1.268 63.385 62.100 0.028 0.000 1.144 44 T CB -0.103 68.773 68.868 0.013 0.000 0.864 44 T HN 0.330 nan 8.240 nan 0.000 0.444 45 E N 0.774 120.995 120.200 0.036 0.000 2.031 45 E HA -0.058 4.292 4.350 -0.000 0.000 0.193 45 E C 2.328 178.956 176.600 0.047 0.000 0.994 45 E CA 0.884 57.307 56.400 0.039 0.000 0.800 45 E CB -0.432 29.300 29.700 0.053 0.000 0.752 45 E HN 0.511 nan 8.360 nan 0.000 0.447 46 I N 0.811 121.419 120.570 0.064 0.000 2.127 46 I HA -0.328 3.842 4.170 -0.000 0.000 0.241 46 I C 2.678 178.821 176.117 0.042 0.000 1.075 46 I CA 1.273 62.607 61.300 0.057 0.000 1.334 46 I CB -0.329 37.713 38.000 0.070 0.000 1.040 46 I HN 0.108 nan 8.210 nan 0.000 0.405 47 M N -0.268 119.356 119.600 0.039 0.000 2.108 47 M HA -0.266 4.214 4.480 -0.000 0.000 0.261 47 M C 2.352 178.665 176.300 0.023 0.000 1.066 47 M CA 1.872 57.190 55.300 0.029 0.000 1.107 47 M CB -0.496 32.118 32.600 0.024 0.000 1.356 47 M HN 0.251 nan 8.290 nan 0.000 0.406 48 Q N 0.358 120.172 119.800 0.022 0.000 2.084 48 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 48 Q C 2.074 178.085 176.000 0.018 0.000 0.978 48 Q CA 1.248 57.062 55.803 0.017 0.000 0.844 48 Q CB -0.275 28.472 28.738 0.015 0.000 0.898 48 Q HN 0.528 nan 8.270 nan 0.000 0.426 49 L N 0.254 121.490 121.223 0.023 0.000 2.191 49 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 49 L C 1.809 178.691 176.870 0.020 0.000 1.103 49 L CA 0.755 55.609 54.840 0.022 0.000 0.769 49 L CB -0.117 41.958 42.059 0.026 0.000 0.908 49 L HN 0.267 nan 8.230 nan 0.000 0.438 50 L N -0.552 120.684 121.223 0.022 0.000 2.592 50 L HA 0.081 4.421 4.340 -0.000 0.000 0.227 50 L C 0.397 177.277 176.870 0.016 0.000 1.127 50 L CA -0.104 54.749 54.840 0.020 0.000 0.884 50 L CB -0.165 41.908 42.059 0.024 0.000 1.065 50 L HN 0.349 nan 8.230 nan 0.000 0.457 51 N N 0.122 118.831 118.700 0.015 0.000 2.776 51 N HA -0.170 4.570 4.740 -0.000 0.000 0.250 51 N C -0.261 175.255 175.510 0.010 0.000 1.112 51 N CA 0.742 53.799 53.050 0.012 0.000 0.733 51 N CB -1.682 36.812 38.487 0.011 0.000 1.097 51 N HN 0.292 nan 8.380 nan 0.000 0.558 52 L N 0.622 121.852 121.223 0.012 0.000 2.349 52 L HA 0.214 4.554 4.340 -0.000 0.000 0.275 52 L C 0.929 177.803 176.870 0.007 0.000 1.115 52 L CA -0.418 54.427 54.840 0.009 0.000 0.820 52 L CB 0.621 42.687 42.059 0.011 0.000 1.135 52 L HN -0.079 nan 8.230 nan 0.000 0.445 53 D N 3.298 123.701 120.400 0.005 0.000 2.435 53 D HA 0.117 4.757 4.640 -0.000 0.000 0.230 53 D C 0.937 177.238 176.300 0.002 0.000 1.215 53 D CA 0.010 54.012 54.000 0.003 0.000 0.947 53 D CB 0.598 41.399 40.800 0.002 0.000 1.048 53 D HN 0.395 nan 8.370 nan 0.000 0.512 54 L N 2.435 123.660 121.223 0.003 0.000 2.642 54 L HA -0.081 4.259 4.340 -0.000 0.000 0.236 54 L C 2.150 179.019 176.870 -0.001 0.000 1.169 54 L CA 0.577 55.418 54.840 0.002 0.000 0.851 54 L CB -0.185 41.877 42.059 0.004 0.000 0.968 54 L HN 0.404 nan 8.230 nan 0.000 0.453 55 A N -0.845 121.974 122.820 -0.002 0.000 2.067 55 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 55 A C 0.901 178.482 177.584 -0.006 0.000 1.156 55 A CA 0.177 52.212 52.037 -0.004 0.000 0.683 55 A CB -0.331 18.667 19.000 -0.003 0.000 0.808 55 A HN 0.381 nan 8.150 nan 0.000 0.455 56 D N 0.332 120.729 120.400 -0.005 0.000 2.455 56 D HA 0.088 4.728 4.640 -0.000 0.000 0.241 56 D C 1.019 177.314 176.300 -0.008 0.000 1.138 56 D CA 0.493 54.489 54.000 -0.006 0.000 0.877 56 D CB 0.700 41.497 40.800 -0.005 0.000 1.187 56 D HN 0.345 nan 8.370 nan 0.000 0.451 57 D N 1.563 121.957 120.400 -0.010 0.000 2.149 57 D HA -0.228 4.412 4.640 -0.000 0.000 0.198 57 D C 1.637 177.929 176.300 -0.014 0.000 0.990 57 D CA 1.252 55.244 54.000 -0.013 0.000 0.839 57 D CB -0.690 40.101 40.800 -0.014 0.000 0.948 57 D HN 0.280 nan 8.370 nan 0.000 0.460 58 S N -0.931 114.762 115.700 -0.012 0.000 2.423 58 S HA 0.031 4.501 4.470 -0.000 0.000 0.231 58 S C 1.935 176.529 174.600 -0.011 0.000 1.014 58 S CA 0.391 58.584 58.200 -0.012 0.000 0.965 58 S CB -0.202 62.992 63.200 -0.010 0.000 0.785 58 S HN 0.316 nan 8.310 nan 0.000 0.495 59 L N 0.234 121.452 121.223 -0.008 0.000 2.463 59 L HA 0.243 4.583 4.340 -0.000 0.000 0.219 59 L C 2.343 179.211 176.870 -0.004 0.000 1.088 59 L CA 0.242 55.079 54.840 -0.005 0.000 0.849 59 L CB -0.347 41.711 42.059 -0.002 0.000 1.012 59 L HN 0.380 nan 8.230 nan 0.000 0.468 60 M N 0.245 119.841 119.600 -0.007 0.000 2.089 60 M HA -0.254 4.226 4.480 -0.000 0.000 0.257 60 M C 1.685 177.982 176.300 -0.005 0.000 1.071 60 M CA 1.908 57.203 55.300 -0.008 0.000 1.096 60 M CB 0.088 32.679 32.600 -0.015 0.000 1.330 60 M HN 0.119 nan 8.290 nan 0.000 0.403 61 E N -0.692 119.502 120.200 -0.010 0.000 2.489 61 E HA 0.002 4.352 4.350 -0.000 0.000 0.193 61 E C 1.746 178.363 176.600 0.029 0.000 1.057 61 E CA 0.695 57.095 56.400 -0.001 0.000 0.866 61 E CB -0.296 29.385 29.700 -0.031 0.000 0.916 61 E HN 0.547 nan 8.360 nan 0.000 0.500 62 T N 1.653 116.212 114.554 0.010 0.000 2.624 62 T HA -0.155 4.195 4.350 -0.000 0.000 0.268 62 T C -0.806 173.893 174.700 -0.002 0.000 1.041 62 T CA 1.639 63.738 62.100 -0.002 0.000 1.159 62 T CB -1.190 67.672 68.868 -0.009 0.000 0.863 62 T HN 0.166 nan 8.240 nan 0.000 0.434 63 P HA -0.161 nan 4.420 nan 0.000 0.216 63 P C 1.447 178.753 177.300 0.009 0.000 1.153 63 P CA 1.125 64.231 63.100 0.010 0.000 0.858 63 P CB -0.144 31.574 31.700 0.030 0.000 0.789 64 H N -0.012 119.034 119.070 -0.041 0.000 2.357 64 H HA -0.017 4.539 4.556 -0.000 0.000 0.301 64 H C 1.987 177.275 175.328 -0.065 0.000 1.082 64 H CA 1.504 57.528 56.048 -0.040 0.000 1.342 64 H CB -0.019 29.725 29.762 -0.030 0.000 1.389 64 H HN -0.008 nan 8.280 nan 0.000 0.511 65 R N -0.043 120.498 120.500 0.068 0.000 2.073 65 R HA -0.079 4.261 4.340 -0.000 0.000 0.234 65 R C 2.738 178.937 176.300 -0.168 0.000 1.134 65 R CA 1.568 57.657 56.100 -0.018 0.000 0.952 65 R CB -0.098 30.197 30.300 -0.008 0.000 0.850 65 R HN 0.344 nan 8.270 nan 0.000 0.433 66 I N 0.418 120.859 120.570 -0.215 0.000 2.315 66 I HA -0.230 3.940 4.170 -0.000 0.000 0.248 66 I C 2.568 178.367 176.117 -0.530 0.000 1.117 66 I CA 1.073 62.115 61.300 -0.430 0.000 1.404 66 I CB -0.406 37.367 38.000 -0.377 0.000 1.071 66 I HN 0.205 nan 8.210 nan 0.000 0.419 67 A N 0.830 123.477 122.820 -0.290 0.000 1.873 67 A HA -0.237 4.083 4.320 -0.000 0.000 0.215 67 A C 2.423 179.903 177.584 -0.173 0.000 1.186 67 A CA 1.680 53.614 52.037 -0.172 0.000 0.616 67 A CB -0.489 18.430 19.000 -0.135 0.000 0.823 67 A HN 0.313 nan 8.150 nan 0.000 0.442 68 K N -0.857 119.387 120.400 -0.259 0.000 2.057 68 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 68 K C 2.132 178.648 176.600 -0.140 0.000 1.049 68 K CA 1.664 57.830 56.287 -0.202 0.000 0.931 68 K CB -0.246 32.124 32.500 -0.215 0.000 0.714 68 K HN 0.547 nan 8.250 nan 0.000 0.440 69 M N -0.121 119.360 119.600 -0.197 0.000 2.086 69 M HA -0.210 4.270 4.480 -0.000 0.000 0.261 69 M C 1.666 177.877 176.300 -0.148 0.000 1.067 69 M CA 1.615 56.793 55.300 -0.204 0.000 1.116 69 M CB -0.155 32.273 32.600 -0.287 0.000 1.348 69 M HN 0.117 nan 8.290 nan 0.000 0.407 70 Y N -0.060 120.130 120.300 -0.183 0.000 2.114 70 Y HA -0.171 4.379 4.550 -0.000 0.000 0.284 70 Y C 2.502 178.400 175.900 -0.004 0.000 1.143 70 Y CA 1.295 59.297 58.100 -0.164 0.000 1.135 70 Y CB -1.478 37.024 38.460 0.071 0.000 0.980 70 Y HN 0.071 nan 8.280 nan 0.000 0.499 71 V N 0.189 120.214 119.914 0.184 0.000 2.255 71 V HA -0.213 3.907 4.120 -0.000 0.000 0.243 71 V C 1.753 177.882 176.094 0.058 0.000 1.038 71 V CA 2.225 64.599 62.300 0.122 0.000 1.008 71 V CB -0.510 31.359 31.823 0.076 0.000 0.645 71 V HN 0.268 nan 8.190 nan 0.000 0.449 72 D N -1.117 119.288 120.400 0.008 0.000 2.333 72 D HA 0.024 4.664 4.640 -0.000 0.000 0.208 72 D C 1.674 177.955 176.300 -0.032 0.000 0.984 72 D CA 0.523 54.517 54.000 -0.010 0.000 0.873 72 D CB 0.490 41.276 40.800 -0.022 0.000 0.935 72 D HN 0.614 nan 8.370 nan 0.000 0.521 73 E N 0.357 120.519 120.200 -0.064 0.000 2.720 73 E HA 0.150 4.500 4.350 -0.000 0.000 0.260 73 E C 2.115 178.631 176.600 -0.140 0.000 0.967 73 E CA -0.309 56.032 56.400 -0.097 0.000 1.055 73 E CB -0.034 29.597 29.700 -0.115 0.000 2.411 73 E HN 0.042 nan 8.360 nan 0.000 0.570 74 I N -0.497 119.923 120.570 -0.250 0.000 2.623 74 I HA -0.172 3.998 4.170 -0.000 0.000 0.261 74 I C 0.875 176.824 176.117 -0.280 0.000 1.204 74 I CA 1.455 62.547 61.300 -0.347 0.000 1.444 74 I CB -0.151 37.539 38.000 -0.515 0.000 1.094 74 I HN 0.015 nan 8.210 nan 0.000 0.451 75 F N 1.397 121.289 119.950 -0.097 0.000 2.683 75 F HA 0.259 4.786 4.527 -0.000 0.000 0.306 75 F C 2.377 178.081 175.800 -0.159 0.000 1.102 75 F CA -0.429 57.482 58.000 -0.149 0.000 1.244 75 F CB -0.699 38.219 39.000 -0.136 0.000 1.029 75 F HN 0.146 nan 8.300 nan 0.000 0.545 76 S N -0.483 115.217 115.700 0.000 0.000 2.440 76 S HA -0.169 4.301 4.470 -0.000 0.000 0.240 76 S C 2.313 176.812 174.600 -0.167 0.000 1.014 76 S CA 1.346 59.518 58.200 -0.047 0.000 0.980 76 S CB -0.984 62.192 63.200 -0.040 0.000 0.775 76 S HN 0.386 nan 8.310 nan 0.000 0.499 77 G N 1.178 109.772 108.800 -0.342 0.000 2.559 77 G HA2 0.101 4.061 3.960 -0.000 0.000 0.216 77 G HA3 0.101 4.061 3.960 -0.000 0.000 0.216 77 G C 1.255 175.635 174.900 -0.867 0.000 1.126 77 G CA 0.424 44.973 45.100 -0.917 0.000 0.778 77 G HN 0.553 nan 8.290 nan 0.000 0.543 78 L N -0.109 120.889 121.223 -0.375 0.000 2.291 78 L HA 0.104 4.444 4.340 -0.000 0.000 0.214 78 L C 0.641 177.444 176.870 -0.112 0.000 1.120 78 L CA 0.265 54.971 54.840 -0.223 0.000 0.799 78 L CB 0.053 42.039 42.059 -0.122 0.000 0.925 78 L HN 0.065 nan 8.230 nan 0.000 0.446 79 D N -1.284 119.070 120.400 -0.076 0.000 2.412 79 D HA 0.052 4.692 4.640 -0.000 0.000 0.224 79 D C 0.457 176.859 176.300 0.170 0.000 1.093 79 D CA -0.453 53.587 54.000 0.066 0.000 0.850 79 D CB 0.765 41.603 40.800 0.064 0.000 1.046 79 D HN -0.016 nan 8.370 nan 0.000 0.507 80 Y N 2.319 122.716 120.300 0.162 0.000 2.716 80 Y HA -0.009 4.541 4.550 -0.000 0.000 0.302 80 Y C 2.183 178.163 175.900 0.135 0.000 1.160 80 Y CA 0.768 58.994 58.100 0.210 0.000 1.362 80 Y CB -0.137 38.327 38.460 0.006 0.000 0.988 80 Y HN 0.592 nan 8.280 nan 0.000 0.546 81 A N -0.208 122.744 122.820 0.220 0.000 2.119 81 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 81 A C 1.718 179.380 177.584 0.130 0.000 1.153 81 A CA 1.126 53.249 52.037 0.144 0.000 0.692 81 A CB -0.228 18.834 19.000 0.103 0.000 0.799 81 A HN 0.354 nan 8.150 nan 0.000 0.458 82 N N -1.034 117.770 118.700 0.173 0.000 2.270 82 N HA 0.106 4.846 4.740 -0.000 0.000 0.198 82 N C -0.286 175.276 175.510 0.087 0.000 1.117 82 N CA -0.201 52.940 53.050 0.151 0.000 0.845 82 N CB -0.067 38.525 38.487 0.174 0.000 0.980 82 N HN 0.455 nan 8.380 nan 0.000 0.486 83 F N 4.676 124.466 119.950 -0.267 0.000 2.572 83 F HA 0.124 4.651 4.527 0.000 0.000 0.370 83 F C -1.545 174.006 175.800 -0.415 0.000 1.103 83 F CA -1.839 55.656 58.000 -0.842 0.000 1.286 83 F CB 0.394 38.980 39.000 -0.689 0.000 1.105 83 F HN 0.008 nan 8.300 nan 0.000 0.583 84 P HA -0.012 nan 4.420 nan 0.000 0.269 84 P C -1.416 175.686 177.300 -0.328 0.000 1.209 84 P CA -0.151 62.626 63.100 -0.538 0.000 0.776 84 P CB 0.485 31.840 31.700 -0.575 0.000 0.876 85 K N 2.900 123.209 120.400 -0.151 0.000 2.378 85 K HA 0.241 4.561 4.320 -0.000 0.000 0.288 85 K C 0.316 176.875 176.600 -0.067 0.000 1.057 85 K CA -0.396 55.858 56.287 -0.056 0.000 0.971 85 K CB 0.179 32.660 32.500 -0.033 0.000 0.975 85 K HN 0.370 nan 8.250 nan 0.000 0.475 86 I N 3.448 124.006 120.570 -0.020 0.000 2.395 86 I HA 0.092 4.262 4.170 -0.000 0.000 0.289 86 I C 0.797 176.913 176.117 -0.003 0.000 1.023 86 I CA -0.148 61.141 61.300 -0.017 0.000 1.350 86 I CB 0.802 38.826 38.000 0.041 0.000 1.409 86 I HN 0.635 nan 8.210 nan 0.000 0.507 87 T N 5.455 120.001 114.554 -0.012 0.000 2.861 87 T HA 0.829 5.179 4.350 -0.000 0.000 0.287 87 T C -0.638 174.064 174.700 0.003 0.000 1.003 87 T CA -0.744 61.355 62.100 -0.001 0.000 0.977 87 T CB 1.864 70.731 68.868 -0.002 0.000 0.996 87 T HN 0.352 nan 8.240 nan 0.000 0.448 88 L N 2.808 124.038 121.223 0.012 0.000 2.350 88 L HA 0.789 5.129 4.340 -0.000 0.000 0.260 88 L C -0.582 176.304 176.870 0.027 0.000 1.015 88 L CA -1.497 53.356 54.840 0.020 0.000 0.821 88 L CB 2.259 44.330 42.059 0.021 0.000 1.370 88 L HN 0.835 nan 8.230 nan 0.000 0.416 89 I N -2.593 117.999 120.570 0.037 0.000 2.828 89 I HA 0.523 4.693 4.170 -0.000 0.000 0.302 89 I C -0.488 175.654 176.117 0.041 0.000 1.101 89 I CA -0.797 60.524 61.300 0.035 0.000 1.031 89 I CB 2.068 40.089 38.000 0.035 0.000 1.231 89 I HN 0.587 nan 8.210 nan 0.000 0.427 90 E N 2.828 123.049 120.200 0.034 0.000 2.414 90 E HA -0.064 4.286 4.350 -0.000 0.000 0.263 90 E C -0.165 176.459 176.600 0.039 0.000 1.000 90 E CA -0.112 56.309 56.400 0.034 0.000 0.914 90 E CB 0.563 30.278 29.700 0.026 0.000 0.948 90 E HN 0.631 nan 8.360 nan 0.000 0.444 91 N N 4.054 122.781 118.700 0.044 0.000 3.193 91 N HA -0.018 4.722 4.740 -0.000 0.000 0.312 91 N C 0.093 175.621 175.510 0.030 0.000 1.261 91 N CA 0.276 53.353 53.050 0.044 0.000 1.208 91 N CB 0.093 38.612 38.487 0.053 0.000 1.471 91 N HN 0.397 nan 8.380 nan 0.000 0.548 92 K N 0.343 120.759 120.400 0.026 0.000 2.211 92 K HA -0.067 4.253 4.320 -0.000 0.000 0.203 92 K C 1.173 177.783 176.600 0.016 0.000 1.050 92 K CA 1.110 57.408 56.287 0.019 0.000 0.945 92 K CB 0.062 32.572 32.500 0.018 0.000 0.732 92 K HN 0.357 nan 8.250 nan 0.000 0.451 93 M N 0.943 120.554 119.600 0.018 0.000 2.549 93 M HA -0.033 4.447 4.480 -0.000 0.000 0.260 93 M C -0.033 176.273 176.300 0.009 0.000 1.076 93 M CA 1.060 56.368 55.300 0.013 0.000 1.090 93 M CB -0.456 32.152 32.600 0.013 0.000 1.418 93 M HN -0.046 nan 8.290 nan 0.000 0.486 94 K N -0.145 120.262 120.400 0.012 0.000 3.096 94 K HA -0.127 4.193 4.320 -0.000 0.000 0.266 94 K C -0.983 175.618 176.600 0.001 0.000 1.043 94 K CA -0.052 56.240 56.287 0.008 0.000 0.758 94 K CB -2.393 30.110 32.500 0.006 0.000 1.260 94 K HN 0.217 nan 8.250 nan 0.000 0.481 95 V N 2.282 122.196 119.914 -0.001 0.000 2.470 95 V HA 0.027 4.147 4.120 -0.000 0.000 0.276 95 V C 0.980 177.059 176.094 -0.025 0.000 1.040 95 V CA 0.456 62.746 62.300 -0.017 0.000 1.008 95 V CB 0.947 32.752 31.823 -0.029 0.000 0.990 95 V HN 0.395 nan 8.190 nan 0.000 0.477 96 D N 2.740 123.123 120.400 -0.029 0.000 2.804 96 D HA 0.234 4.874 4.640 -0.000 0.000 0.308 96 D C -0.040 176.232 176.300 -0.046 0.000 1.371 96 D CA -0.337 53.643 54.000 -0.033 0.000 0.823 96 D CB 0.646 41.433 40.800 -0.022 0.000 1.126 96 D HN 0.399 nan 8.370 nan 0.000 0.467 97 E N 0.966 121.132 120.200 -0.055 0.000 2.317 97 E HA 0.290 4.640 4.350 -0.000 0.000 0.270 97 E C 0.376 176.934 176.600 -0.070 0.000 0.885 97 E CA -0.741 55.629 56.400 -0.050 0.000 0.760 97 E CB 2.486 32.167 29.700 -0.032 0.000 1.227 97 E HN 0.321 nan 8.360 nan 0.000 0.434 98 M N -0.050 119.535 119.600 -0.026 0.000 2.248 98 M HA 0.314 4.794 4.480 -0.000 0.000 0.337 98 M C -0.428 175.840 176.300 -0.055 0.000 1.121 98 M CA -0.212 55.089 55.300 0.001 0.000 1.155 98 M CB 0.194 32.943 32.600 0.248 0.000 1.514 98 M HN -0.028 nan 8.290 nan 0.000 0.452 99 V N 2.883 122.689 119.914 -0.180 0.000 2.417 99 V HA 0.443 4.563 4.120 -0.000 0.000 0.291 99 V C -0.090 176.016 176.094 0.020 0.000 1.024 99 V CA -0.454 61.772 62.300 -0.123 0.000 0.861 99 V CB 1.720 33.393 31.823 -0.250 0.000 0.985 99 V HN 1.028 nan 8.190 nan 0.000 0.436 100 T N 4.286 118.880 114.554 0.067 0.000 2.829 100 T HA 0.607 4.957 4.350 -0.000 0.000 0.280 100 T C -0.501 174.246 174.700 0.078 0.000 0.999 100 T CA -0.437 61.723 62.100 0.101 0.000 0.983 100 T CB 1.791 70.701 68.868 0.069 0.000 0.968 100 T HN 0.320 nan 8.240 nan 0.000 0.446 101 V N 4.878 124.845 119.914 0.088 0.000 2.378 101 V HA 0.520 4.640 4.120 -0.000 0.000 0.288 101 V C 0.202 176.316 176.094 0.032 0.000 1.016 101 V CA -0.940 61.397 62.300 0.061 0.000 0.840 101 V CB 1.203 33.069 31.823 0.073 0.000 0.994 101 V HN 0.839 nan 8.190 nan 0.000 0.431 102 R N 2.452 122.954 120.500 0.003 0.000 2.828 102 R HA 0.638 4.978 4.340 -0.000 0.000 0.264 102 R C -0.737 175.553 176.300 -0.017 0.000 1.022 102 R CA -0.735 55.347 56.100 -0.029 0.000 1.021 102 R CB 1.009 31.265 30.300 -0.074 0.000 1.163 102 R HN 0.534 nan 8.270 nan 0.000 0.494 103 D N 0.650 121.033 120.400 -0.028 0.000 2.699 103 D HA -0.154 4.486 4.640 -0.000 0.000 0.239 103 D C -0.429 175.868 176.300 -0.006 0.000 1.136 103 D CA 0.964 54.952 54.000 -0.020 0.000 0.668 103 D CB -1.013 39.777 40.800 -0.017 0.000 1.060 103 D HN 0.509 nan 8.370 nan 0.000 0.429 104 I N 0.781 121.351 120.570 0.000 0.000 2.471 104 I HA -0.012 4.158 4.170 -0.000 0.000 0.286 104 I C 1.303 177.423 176.117 0.005 0.000 1.079 104 I CA 0.114 61.418 61.300 0.008 0.000 1.398 104 I CB 0.775 38.785 38.000 0.017 0.000 1.403 104 I HN -0.197 nan 8.210 nan 0.000 0.530 105 T N 7.867 122.423 114.554 0.003 0.000 2.902 105 T HA 0.227 4.577 4.350 -0.000 0.000 0.301 105 T C -0.250 174.451 174.700 0.003 0.000 1.012 105 T CA 0.164 62.265 62.100 0.001 0.000 1.151 105 T CB 0.222 69.089 68.868 -0.002 0.000 0.946 105 T HN 0.344 nan 8.240 nan 0.000 0.542 106 L N 4.715 125.939 121.223 0.002 0.000 2.404 106 L HA 0.548 4.888 4.340 -0.000 0.000 0.272 106 L C -0.269 176.598 176.870 -0.005 0.000 0.980 106 L CA -0.562 54.280 54.840 0.003 0.000 0.836 106 L CB 1.563 43.628 42.059 0.010 0.000 1.238 106 L HN 0.733 nan 8.230 nan 0.000 0.408 107 T N 0.641 115.188 114.554 -0.013 0.000 2.791 107 T HA 0.655 5.005 4.350 -0.000 0.000 0.288 107 T C -0.425 174.257 174.700 -0.029 0.000 0.999 107 T CA -0.534 61.552 62.100 -0.023 0.000 0.952 107 T CB 1.655 70.503 68.868 -0.032 0.000 0.938 107 T HN 0.489 nan 8.240 nan 0.000 0.444 108 S N 1.746 117.427 115.700 -0.031 0.000 2.806 108 S HA 0.842 5.312 4.470 -0.000 0.000 0.306 108 S C -1.111 173.474 174.600 -0.025 0.000 1.167 108 S CA -0.632 57.553 58.200 -0.026 0.000 0.847 108 S CB 1.828 65.017 63.200 -0.019 0.000 1.216 108 S HN 0.851 nan 8.310 nan 0.000 0.532 109 T N 1.616 116.170 114.554 0.000 0.000 2.879 109 T HA 0.407 4.757 4.350 -0.000 0.000 0.290 109 T C -0.138 174.584 174.700 0.036 0.000 0.993 109 T CA -0.542 61.568 62.100 0.016 0.000 0.975 109 T CB 0.175 69.055 68.868 0.020 0.000 0.981 109 T HN 0.940 nan 8.240 nan 0.000 0.439 110 C N 2.906 122.259 119.300 0.088 0.000 2.637 110 C HA 0.356 4.816 4.460 -0.000 0.000 0.418 110 C C 1.776 176.885 174.990 0.197 0.000 1.319 110 C CA -0.516 58.597 59.018 0.158 0.000 1.949 110 C CB -0.457 27.437 27.740 0.258 0.000 2.639 110 C HN 1.074 nan 8.230 nan 0.000 0.594 111 E N 2.148 122.453 120.200 0.174 0.000 2.482 111 E HA -0.084 4.266 4.350 -0.000 0.000 0.196 111 E C 1.681 178.453 176.600 0.286 0.000 1.047 111 E CA 1.063 57.617 56.400 0.257 0.000 0.869 111 E CB -0.070 29.710 29.700 0.133 0.000 0.836 111 E HN 0.873 nan 8.360 nan 0.000 0.520 112 S N 0.450 116.281 115.700 0.219 0.000 2.395 112 S HA -0.115 4.355 4.470 -0.000 0.000 0.225 112 S C 1.128 175.688 174.600 -0.066 0.000 1.027 112 S CA 0.968 59.213 58.200 0.075 0.000 0.965 112 S CB -0.292 62.981 63.200 0.122 0.000 0.812 112 S HN 0.465 nan 8.310 nan 0.000 0.482 113 H N -1.190 118.005 119.070 0.209 0.000 3.230 113 H HA 0.428 4.984 4.556 0.000 0.000 0.259 113 H C -0.747 174.783 175.328 0.336 0.000 1.195 113 H CA -0.590 55.573 56.048 0.192 0.000 1.112 113 H CB 0.221 30.073 29.762 0.151 0.000 1.638 113 H HN 0.187 nan 8.280 nan 0.000 0.624 114 F N 0.524 120.583 119.950 0.181 0.000 3.027 114 F HA -0.212 4.315 4.527 0.000 0.000 0.276 114 F C -0.407 175.502 175.800 0.181 0.000 0.967 114 F CA -0.013 58.095 58.000 0.180 0.000 0.929 114 F CB -2.009 37.076 39.000 0.142 0.000 0.873 114 F HN -0.057 nan 8.300 nan 0.000 0.787 115 V N -0.752 119.334 119.914 0.287 0.000 2.919 115 V HA 0.455 4.575 4.120 -0.000 0.000 0.316 115 V C 0.794 176.962 176.094 0.124 0.000 1.077 115 V CA -0.999 61.416 62.300 0.190 0.000 0.977 115 V CB 2.166 34.105 31.823 0.194 0.000 1.039 115 V HN 0.186 nan 8.190 nan 0.000 0.441 116 T N 4.198 118.802 114.554 0.083 0.000 2.908 116 T HA 0.271 4.621 4.350 -0.000 0.000 0.301 116 T C -0.181 174.594 174.700 0.125 0.000 1.019 116 T CA 0.768 62.902 62.100 0.057 0.000 1.152 116 T CB -0.245 68.591 68.868 -0.054 0.000 0.966 116 T HN 0.350 nan 8.240 nan 0.000 0.540 117 I N 3.057 123.639 120.570 0.021 0.000 2.418 117 I HA 0.278 4.448 4.170 -0.000 0.000 0.287 117 I C -0.441 175.664 176.117 -0.020 0.000 1.008 117 I CA -0.786 60.452 61.300 -0.104 0.000 1.104 117 I CB 1.804 39.654 38.000 -0.250 0.000 1.264 117 I HN 0.530 nan 8.210 nan 0.000 0.438 118 D N 5.362 125.781 120.400 0.032 0.000 2.381 118 D HA 0.687 5.327 4.640 -0.000 0.000 0.235 118 D C -0.268 176.038 176.300 0.009 0.000 1.068 118 D CA -0.084 53.952 54.000 0.059 0.000 0.832 118 D CB 1.546 42.457 40.800 0.185 0.000 1.101 118 D HN 0.685 nan 8.370 nan 0.000 0.515 119 G N 2.243 111.043 108.800 -0.001 0.000 2.788 119 G HA2 0.605 4.565 3.960 -0.000 0.000 0.293 119 G HA3 0.605 4.565 3.960 -0.000 0.000 0.293 119 G C -1.305 173.594 174.900 -0.001 0.000 1.392 119 G CA -0.847 44.250 45.100 -0.004 0.000 0.810 119 G HN 0.342 nan 8.290 nan 0.000 0.508 120 K N -0.391 120.007 120.400 -0.003 0.000 2.482 120 K HA 0.658 4.978 4.320 -0.000 0.000 0.251 120 K C -0.727 175.872 176.600 -0.002 0.000 0.936 120 K CA -0.578 55.705 56.287 -0.007 0.000 0.791 120 K CB 2.484 34.971 32.500 -0.022 0.000 1.213 120 K HN 0.720 nan 8.250 nan 0.000 0.428 121 A N 1.700 124.524 122.820 0.007 0.000 2.325 121 A HA 0.695 5.015 4.320 -0.000 0.000 0.333 121 A C -0.653 176.940 177.584 0.016 0.000 1.155 121 A CA -0.458 51.591 52.037 0.020 0.000 0.814 121 A CB 1.262 20.282 19.000 0.034 0.000 1.206 121 A HN 0.534 nan 8.150 nan 0.000 0.482 122 T N 1.500 116.074 114.554 0.032 0.000 2.847 122 T HA 0.527 4.877 4.350 -0.000 0.000 0.291 122 T C -0.928 173.856 174.700 0.141 0.000 0.998 122 T CA -0.234 61.884 62.100 0.030 0.000 0.967 122 T CB 1.062 69.882 68.868 -0.080 0.000 0.954 122 T HN 0.472 nan 8.240 nan 0.000 0.441 123 V N 2.644 122.638 119.914 0.133 0.000 2.540 123 V HA 0.909 5.029 4.120 -0.000 0.000 0.302 123 V C -0.150 176.058 176.094 0.190 0.000 1.035 123 V CA -0.745 61.640 62.300 0.142 0.000 0.873 123 V CB 1.613 33.481 31.823 0.074 0.000 0.992 123 V HN 1.061 nan 8.190 nan 0.000 0.428 124 A N 4.623 127.521 122.820 0.130 0.000 2.435 124 A HA 1.029 5.349 4.320 -0.000 0.000 0.304 124 A C -1.408 176.183 177.584 0.011 0.000 1.064 124 A CA -0.580 51.531 52.037 0.124 0.000 0.727 124 A CB 1.926 21.077 19.000 0.251 0.000 1.284 124 A HN 1.458 nan 8.150 nan 0.000 0.415 125 Y N -0.880 119.454 120.300 0.057 0.000 2.592 125 Y HA 0.730 5.280 4.550 0.000 0.000 0.334 125 Y C -1.679 174.365 175.900 0.240 0.000 1.136 125 Y CA -1.477 56.707 58.100 0.140 0.000 1.042 125 Y CB 0.829 39.320 38.460 0.051 0.000 1.325 125 Y HN 0.523 nan 8.280 nan 0.000 0.457 126 I N 4.074 124.758 120.570 0.190 0.000 2.312 126 I HA 0.390 4.560 4.170 -0.000 0.000 0.290 126 I C -2.494 173.644 176.117 0.036 0.000 1.008 126 I CA -2.154 59.141 61.300 -0.007 0.000 1.226 126 I CB 1.591 39.605 38.000 0.023 0.000 1.371 126 I HN 0.394 nan 8.210 nan 0.000 0.468 127 P HA 0.079 nan 4.420 nan 0.000 0.267 127 P C -0.112 177.251 177.300 0.104 0.000 1.205 127 P CA 0.025 63.193 63.100 0.114 0.000 0.765 127 P CB 1.179 32.891 31.700 0.019 0.000 0.828 128 K N 2.434 122.918 120.400 0.140 0.000 3.216 128 K HA 0.061 4.381 4.320 -0.000 0.000 0.207 128 K C 0.703 177.345 176.600 0.070 0.000 1.115 128 K CA 0.165 56.502 56.287 0.085 0.000 1.370 128 K CB -0.041 32.508 32.500 0.082 0.000 1.892 128 K HN 0.208 nan 8.250 nan 0.000 0.473 129 D N 0.433 120.873 120.400 0.067 0.000 2.327 129 D HA 0.015 4.655 4.640 -0.000 0.000 0.205 129 D C 0.188 176.525 176.300 0.061 0.000 0.989 129 D CA 0.415 54.447 54.000 0.053 0.000 0.873 129 D CB 0.638 41.462 40.800 0.040 0.000 0.955 129 D HN 0.256 nan 8.370 nan 0.000 0.515 130 S N -0.640 115.109 115.700 0.082 0.000 2.599 130 S HA 0.635 5.105 4.470 -0.000 0.000 0.287 130 S C -0.633 174.052 174.600 0.142 0.000 1.105 130 S CA -0.859 57.392 58.200 0.085 0.000 0.899 130 S CB 2.699 65.934 63.200 0.058 0.000 1.100 130 S HN -0.183 nan 8.310 nan 0.000 0.482 131 V N 2.269 122.262 119.914 0.131 0.000 2.417 131 V HA 0.479 4.599 4.120 -0.000 0.000 0.291 131 V C -0.073 176.096 176.094 0.125 0.000 1.024 131 V CA -0.775 61.642 62.300 0.195 0.000 0.861 131 V CB 1.404 33.314 31.823 0.145 0.000 0.985 131 V HN 0.944 nan 8.190 nan 0.000 0.436 132 I N 3.132 123.768 120.570 0.110 0.000 2.612 132 I HA 0.580 4.750 4.170 -0.000 0.000 0.295 132 I C 1.086 177.228 176.117 0.042 0.000 1.011 132 I CA -0.083 61.223 61.300 0.010 0.000 1.326 132 I CB 1.213 39.134 38.000 -0.132 0.000 1.427 132 I HN 0.749 nan 8.210 nan 0.000 0.537 133 G N 6.261 115.069 108.800 0.014 0.000 2.340 133 G HA2 0.157 4.117 3.960 -0.000 0.000 0.245 133 G HA3 0.157 4.117 3.960 -0.000 0.000 0.245 133 G C 0.789 175.700 174.900 0.018 0.000 1.294 133 G CA -0.383 44.727 45.100 0.018 0.000 0.896 133 G HN 0.801 nan 8.290 nan 0.000 0.522 134 L N 2.466 123.711 121.223 0.038 0.000 2.021 134 L HA -0.248 4.092 4.340 -0.000 0.000 0.215 134 L C 3.228 180.108 176.870 0.016 0.000 1.074 134 L CA 2.033 56.898 54.840 0.043 0.000 0.760 134 L CB -0.494 41.594 42.059 0.049 0.000 0.889 134 L HN 0.723 nan 8.230 nan 0.000 0.433 135 S N -0.777 114.924 115.700 0.002 0.000 2.419 135 S HA -0.157 4.313 4.470 -0.000 0.000 0.235 135 S C 1.891 176.470 174.600 -0.035 0.000 1.019 135 S CA 0.718 58.910 58.200 -0.014 0.000 0.982 135 S CB -0.279 62.911 63.200 -0.018 0.000 0.789 135 S HN 0.302 nan 8.310 nan 0.000 0.490 136 K N 1.717 122.089 120.400 -0.046 0.000 2.147 136 K HA 0.118 4.438 4.320 -0.000 0.000 0.205 136 K C 1.993 178.546 176.600 -0.079 0.000 1.049 136 K CA 1.051 57.288 56.287 -0.084 0.000 0.936 136 K CB -0.869 31.581 32.500 -0.084 0.000 0.722 136 K HN 0.511 nan 8.250 nan 0.000 0.446 137 I N 1.685 122.229 120.570 -0.044 0.000 2.226 137 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 137 I C 1.978 178.090 176.117 -0.008 0.000 1.100 137 I CA 1.111 62.397 61.300 -0.024 0.000 1.374 137 I CB -0.358 37.645 38.000 0.004 0.000 1.057 137 I HN 0.249 nan 8.210 nan 0.000 0.413 138 N N 0.941 119.636 118.700 -0.009 0.000 2.120 138 N HA -0.150 4.590 4.740 -0.000 0.000 0.188 138 N C 1.947 177.447 175.510 -0.016 0.000 1.024 138 N CA 1.164 54.211 53.050 -0.004 0.000 0.852 138 N CB -0.187 38.296 38.487 -0.007 0.000 1.003 138 N HN 0.425 nan 8.380 nan 0.000 0.424 139 R N 0.825 121.294 120.500 -0.051 0.000 2.081 139 R HA 0.017 4.357 4.340 -0.000 0.000 0.235 139 R C 2.318 178.562 176.300 -0.093 0.000 1.131 139 R CA 0.801 56.850 56.100 -0.086 0.000 0.960 139 R CB -0.346 29.870 30.300 -0.141 0.000 0.856 139 R HN 0.237 nan 8.270 nan 0.000 0.436 140 I N 0.391 120.902 120.570 -0.099 0.000 2.179 140 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 140 I C 2.346 178.576 176.117 0.190 0.000 1.088 140 I CA 1.109 62.397 61.300 -0.021 0.000 1.357 140 I CB -0.266 37.748 38.000 0.023 0.000 1.051 140 I HN -0.052 nan 8.210 nan 0.000 0.409 141 V N 0.343 120.336 119.914 0.132 0.000 2.282 141 V HA -0.318 3.802 4.120 -0.000 0.000 0.249 141 V C 2.492 178.665 176.094 0.132 0.000 1.057 141 V CA 1.779 64.168 62.300 0.149 0.000 1.032 141 V CB -0.661 31.207 31.823 0.076 0.000 0.645 141 V HN 0.471 nan 8.190 nan 0.000 0.447 142 Q N -1.403 118.437 119.800 0.066 0.000 2.224 142 Q HA -0.153 4.187 4.340 -0.000 0.000 0.203 142 Q C 2.040 178.043 176.000 0.004 0.000 0.970 142 Q CA 1.506 57.325 55.803 0.026 0.000 0.865 142 Q CB -0.383 28.355 28.738 -0.000 0.000 0.922 142 Q HN 0.703 nan 8.270 nan 0.000 0.445 143 F N 0.452 120.298 119.950 -0.174 0.000 2.051 143 F HA -0.218 4.309 4.527 -0.000 0.000 0.296 143 F C 1.717 177.313 175.800 -0.340 0.000 1.122 143 F CA 1.361 59.155 58.000 -0.343 0.000 1.201 143 F CB -0.483 38.163 39.000 -0.589 0.000 0.978 143 F HN -0.055 nan 8.300 nan 0.000 0.472 144 F N 0.459 120.377 119.950 -0.054 0.000 2.365 144 F HA 0.008 4.535 4.527 -0.000 0.000 0.300 144 F C 2.472 178.191 175.800 -0.135 0.000 1.090 144 F CA 0.924 58.838 58.000 -0.145 0.000 1.408 144 F CB -1.305 37.720 39.000 0.040 0.000 1.060 144 F HN 0.101 nan 8.300 nan 0.000 0.534 145 A N -1.021 121.832 122.820 0.055 0.000 1.968 145 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 145 A C 1.457 179.022 177.584 -0.032 0.000 1.169 145 A CA 0.617 52.666 52.037 0.020 0.000 0.638 145 A CB -0.382 18.632 19.000 0.023 0.000 0.812 145 A HN 0.121 nan 8.150 nan 0.000 0.446 146 Q N 1.145 120.887 119.800 -0.097 0.000 3.159 146 Q HA 0.287 4.627 4.340 -0.000 0.000 0.280 146 Q C -0.541 175.429 176.000 -0.051 0.000 1.403 146 Q CA 0.552 56.303 55.803 -0.087 0.000 0.957 146 Q CB -0.451 28.206 28.738 -0.133 0.000 1.729 146 Q HN 0.566 nan 8.270 nan 0.000 0.551 147 R N 0.180 120.704 120.500 0.040 0.000 2.712 147 R HA 0.394 4.734 4.340 -0.000 0.000 0.272 147 R C -2.926 173.347 176.300 -0.045 0.000 1.032 147 R CA -1.995 54.102 56.100 -0.005 0.000 0.874 147 R CB 1.287 31.513 30.300 -0.124 0.000 1.256 147 R HN 0.034 nan 8.270 nan 0.000 0.468 148 P HA 0.120 nan 4.420 nan 0.000 0.276 148 P C -0.962 176.262 177.300 -0.126 0.000 1.243 148 P CA -0.059 62.826 63.100 -0.358 0.000 0.768 148 P CB 0.861 32.209 31.700 -0.587 0.000 0.856 149 Q N 1.363 121.146 119.800 -0.028 0.000 2.587 149 Q HA 0.616 4.956 4.340 -0.000 0.000 0.293 149 Q C -1.164 174.876 176.000 0.068 0.000 1.083 149 Q CA -0.915 54.900 55.803 0.018 0.000 0.792 149 Q CB 2.526 31.280 28.738 0.027 0.000 1.484 149 Q HN 0.076 nan 8.270 nan 0.000 0.446 150 V N 1.779 121.735 119.914 0.069 0.000 2.482 150 V HA 0.140 4.260 4.120 -0.000 0.000 0.295 150 V C 1.146 177.294 176.094 0.090 0.000 1.026 150 V CA -0.320 62.034 62.300 0.089 0.000 0.856 150 V CB 1.602 33.458 31.823 0.055 0.000 1.001 150 V HN 0.774 nan 8.190 nan 0.000 0.424 151 Q N 2.704 122.589 119.800 0.140 0.000 2.096 151 Q HA -0.271 4.069 4.340 -0.000 0.000 0.208 151 Q C 1.595 177.637 176.000 0.070 0.000 0.993 151 Q CA 2.632 58.508 55.803 0.123 0.000 0.862 151 Q CB 0.265 29.124 28.738 0.202 0.000 0.915 151 Q HN 0.885 nan 8.270 nan 0.000 0.416 152 E N -0.149 120.084 120.200 0.055 0.000 2.118 152 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 152 E C 1.882 178.492 176.600 0.017 0.000 0.992 152 E CA 1.302 57.720 56.400 0.030 0.000 0.804 152 E CB -0.148 29.564 29.700 0.021 0.000 0.741 152 E HN 0.251 nan 8.360 nan 0.000 0.458 153 R N 0.228 120.740 120.500 0.020 0.000 2.062 153 R HA -0.069 4.271 4.340 -0.000 0.000 0.226 153 R C 2.265 178.559 176.300 -0.011 0.000 1.125 153 R CA 0.789 56.892 56.100 0.005 0.000 0.966 153 R CB -0.317 29.992 30.300 0.015 0.000 0.861 153 R HN 0.225 nan 8.270 nan 0.000 0.433 154 L N 1.294 122.523 121.223 0.010 0.000 2.021 154 L HA -0.197 4.143 4.340 -0.000 0.000 0.215 154 L C 1.891 178.743 176.870 -0.030 0.000 1.074 154 L CA 2.352 57.197 54.840 0.008 0.000 0.760 154 L CB -0.991 41.094 42.059 0.043 0.000 0.889 154 L HN 0.186 nan 8.230 nan 0.000 0.433 155 T N -0.570 113.977 114.554 -0.011 0.000 2.684 155 T HA -0.206 4.144 4.350 -0.000 0.000 0.267 155 T C 1.837 176.499 174.700 -0.062 0.000 1.036 155 T CA 1.576 63.663 62.100 -0.021 0.000 1.148 155 T CB -0.308 68.562 68.868 0.003 0.000 0.863 155 T HN 0.431 nan 8.240 nan 0.000 0.436 156 Q N 1.234 120.997 119.800 -0.061 0.000 2.061 156 Q HA -0.149 4.191 4.340 -0.000 0.000 0.204 156 Q C 2.505 178.421 176.000 -0.139 0.000 0.984 156 Q CA 1.579 57.335 55.803 -0.077 0.000 0.846 156 Q CB -0.453 28.254 28.738 -0.052 0.000 0.902 156 Q HN 0.681 nan 8.270 nan 0.000 0.421 157 Q N 0.029 119.704 119.800 -0.207 0.000 2.061 157 Q HA -0.120 4.220 4.340 -0.000 0.000 0.204 157 Q C 2.262 177.905 176.000 -0.595 0.000 0.984 157 Q CA 1.149 56.692 55.803 -0.434 0.000 0.846 157 Q CB -0.202 28.195 28.738 -0.569 0.000 0.902 157 Q HN 0.383 nan 8.270 nan 0.000 0.421 158 I N 0.362 120.684 120.570 -0.413 0.000 2.226 158 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 158 I C 2.299 178.339 176.117 -0.129 0.000 1.100 158 I CA 0.569 61.739 61.300 -0.218 0.000 1.374 158 I CB -0.245 37.731 38.000 -0.039 0.000 1.057 158 I HN 0.204 nan 8.210 nan 0.000 0.413 159 L N 0.972 122.121 121.223 -0.124 0.000 1.989 159 L HA -0.220 4.120 4.340 -0.000 0.000 0.211 159 L C 2.361 179.185 176.870 -0.077 0.000 1.071 159 L CA 2.022 56.804 54.840 -0.097 0.000 0.749 159 L CB -0.501 41.501 42.059 -0.095 0.000 0.890 159 L HN 0.068 nan 8.230 nan 0.000 0.431 160 I N 0.281 120.799 120.570 -0.086 0.000 2.226 160 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 160 I C 2.762 178.870 176.117 -0.016 0.000 1.100 160 I CA 1.454 62.724 61.300 -0.050 0.000 1.374 160 I CB -2.220 35.749 38.000 -0.052 0.000 1.057 160 I HN 0.388 nan 8.210 nan 0.000 0.413 161 A N 1.210 124.014 122.820 -0.026 0.000 1.873 161 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 161 A C 2.449 180.105 177.584 0.120 0.000 1.193 161 A CA 1.644 53.756 52.037 0.125 0.000 0.629 161 A CB -0.984 18.162 19.000 0.244 0.000 0.826 161 A HN 0.410 nan 8.150 nan 0.000 0.447 162 L N -1.086 120.166 121.223 0.049 0.000 2.056 162 L HA -0.243 4.097 4.340 -0.000 0.000 0.207 162 L C 2.942 179.798 176.870 -0.023 0.000 1.078 162 L CA 1.555 56.393 54.840 -0.004 0.000 0.749 162 L CB -0.607 41.419 42.059 -0.056 0.000 0.901 162 L HN 0.497 nan 8.230 nan 0.000 0.433 163 Q N -0.648 119.145 119.800 -0.012 0.000 2.061 163 Q HA -0.202 4.138 4.340 -0.000 0.000 0.204 163 Q C 2.183 178.190 176.000 0.011 0.000 0.984 163 Q CA 2.205 58.008 55.803 0.001 0.000 0.846 163 Q CB -0.307 28.433 28.738 0.003 0.000 0.902 163 Q HN 0.489 nan 8.270 nan 0.000 0.421 164 T N 1.558 116.126 114.554 0.022 0.000 2.622 164 T HA -0.160 4.190 4.350 -0.000 0.000 0.266 164 T C 1.874 176.593 174.700 0.031 0.000 1.047 164 T CA 1.180 63.297 62.100 0.029 0.000 1.159 164 T CB -0.343 68.552 68.868 0.044 0.000 0.863 164 T HN 0.186 nan 8.240 nan 0.000 0.422 165 L N 0.199 121.450 121.223 0.047 0.000 2.131 165 L HA -0.016 4.324 4.340 -0.000 0.000 0.210 165 L C 2.296 179.165 176.870 -0.002 0.000 1.092 165 L CA 1.085 55.949 54.840 0.040 0.000 0.759 165 L CB -0.478 41.621 42.059 0.067 0.000 0.903 165 L HN 0.256 nan 8.230 nan 0.000 0.435 166 L N -0.751 120.454 121.223 -0.030 0.000 2.446 166 L HA 0.174 4.514 4.340 -0.000 0.000 0.219 166 L C 1.294 178.175 176.870 0.018 0.000 1.116 166 L CA 0.394 55.211 54.840 -0.038 0.000 0.844 166 L CB -0.342 41.650 42.059 -0.112 0.000 0.970 166 L HN 0.413 nan 8.230 nan 0.000 0.457 167 G N 1.286 110.098 108.800 0.021 0.000 2.272 167 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.280 167 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.280 167 G C -0.023 174.902 174.900 0.043 0.000 1.067 167 G CA 0.462 45.580 45.100 0.029 0.000 0.902 167 G HN 0.312 nan 8.290 nan 0.000 0.500 168 T N -1.041 113.543 114.554 0.050 0.000 3.012 168 T HA 0.403 4.753 4.350 -0.000 0.000 0.330 168 T C 0.459 175.199 174.700 0.067 0.000 1.321 168 T CA -0.728 61.414 62.100 0.069 0.000 1.067 168 T CB 1.381 70.318 68.868 0.115 0.000 1.235 168 T HN -0.004 nan 8.240 nan 0.000 0.479 169 N N 1.214 119.952 118.700 0.064 0.000 2.412 169 N HA 0.020 4.760 4.740 -0.000 0.000 0.184 169 N C 0.068 175.644 175.510 0.111 0.000 1.101 169 N CA 0.121 53.208 53.050 0.061 0.000 0.881 169 N CB 0.096 38.608 38.487 0.042 0.000 0.969 169 N HN 0.416 nan 8.380 nan 0.000 0.459 170 N N 1.284 120.080 118.700 0.160 0.000 2.971 170 N HA 0.081 4.821 4.740 -0.000 0.000 0.294 170 N C -0.720 175.045 175.510 0.424 0.000 1.210 170 N CA 0.234 53.469 53.050 0.308 0.000 1.157 170 N CB 0.462 39.074 38.487 0.209 0.000 1.450 170 N HN -0.109 nan 8.380 nan 0.000 0.527 171 V N -0.232 119.797 119.914 0.193 0.000 3.007 171 V HA 0.865 4.985 4.120 -0.000 0.000 0.311 171 V C -0.449 175.311 176.094 -0.556 0.000 1.120 171 V CA -1.123 61.099 62.300 -0.131 0.000 0.980 171 V CB 2.118 33.906 31.823 -0.059 0.000 1.033 171 V HN 0.399 nan 8.190 nan 0.000 0.429 172 A N 2.487 124.749 122.820 -0.929 0.000 2.486 172 A HA 0.938 5.258 4.320 -0.000 0.000 0.300 172 A C -1.538 175.667 177.584 -0.632 0.000 1.048 172 A CA -0.568 50.807 52.037 -1.103 0.000 0.696 172 A CB 2.112 19.715 19.000 -2.329 0.000 1.278 172 A HN 0.808 nan 8.150 nan 0.000 0.405 173 V N 0.902 120.626 119.914 -0.317 0.000 2.638 173 V HA 0.788 4.908 4.120 -0.000 0.000 0.306 173 V C -0.081 176.071 176.094 0.096 0.000 1.052 173 V CA -0.468 61.809 62.300 -0.038 0.000 0.885 173 V CB 1.942 33.736 31.823 -0.049 0.000 0.999 173 V HN 0.994 nan 8.190 nan 0.000 0.424 174 S N 4.609 120.427 115.700 0.195 0.000 2.538 174 S HA 0.848 5.318 4.470 -0.000 0.000 0.288 174 S C -1.180 173.467 174.600 0.078 0.000 1.108 174 S CA -0.450 57.845 58.200 0.158 0.000 0.971 174 S CB 1.107 64.422 63.200 0.192 0.000 1.041 174 S HN 0.561 nan 8.310 nan 0.000 0.483 175 I N 2.957 123.560 120.570 0.056 0.000 2.582 175 I HA 0.417 4.587 4.170 -0.000 0.000 0.292 175 I C -1.225 174.913 176.117 0.035 0.000 1.066 175 I CA -0.677 60.647 61.300 0.040 0.000 1.053 175 I CB 2.323 40.349 38.000 0.043 0.000 1.241 175 I HN 0.587 nan 8.210 nan 0.000 0.421 176 D N 4.796 125.208 120.400 0.020 0.000 2.502 176 D HA 0.789 5.429 4.640 -0.000 0.000 0.249 176 D C -1.127 175.186 176.300 0.021 0.000 1.092 176 D CA -0.161 53.850 54.000 0.017 0.000 0.839 176 D CB 1.744 42.539 40.800 -0.009 0.000 1.264 176 D HN 0.727 nan 8.370 nan 0.000 0.511 177 A N 2.397 125.244 122.820 0.045 0.000 2.606 177 A HA 0.628 4.948 4.320 -0.000 0.000 0.293 177 A C -1.559 176.062 177.584 0.060 0.000 1.082 177 A CA -0.694 51.360 52.037 0.029 0.000 0.685 177 A CB 1.655 20.650 19.000 -0.007 0.000 1.284 177 A HN 0.393 nan 8.150 nan 0.000 0.408 178 V N 2.625 122.530 119.914 -0.014 0.000 2.398 178 V HA 0.355 4.475 4.120 -0.000 0.000 0.286 178 V C -0.454 175.564 176.094 -0.127 0.000 1.026 178 V CA -0.402 61.856 62.300 -0.070 0.000 0.868 178 V CB 1.232 32.938 31.823 -0.195 0.000 0.982 178 V HN 0.841 nan 8.190 nan 0.000 0.443 179 H N 5.168 124.148 119.070 -0.149 0.000 2.597 179 H HA 0.209 4.765 4.556 -0.000 0.000 0.303 179 H C -0.186 175.057 175.328 -0.142 0.000 1.057 179 H CA -0.145 55.863 56.048 -0.066 0.000 1.261 179 H CB 1.197 30.945 29.762 -0.025 0.000 1.397 179 H HN 0.670 nan 8.280 nan 0.000 0.461 180 Y N 1.108 121.435 120.300 0.046 0.000 2.574 180 Y HA -0.193 4.357 4.550 -0.000 0.000 0.294 180 Y C 2.642 178.546 175.900 0.007 0.000 1.142 180 Y CA 0.738 58.853 58.100 0.025 0.000 1.314 180 Y CB -0.077 38.388 38.460 0.008 0.000 0.991 180 Y HN 0.678 nan 8.280 nan 0.000 0.555 181 C N -3.188 116.175 119.300 0.105 0.000 2.472 181 C HA 0.075 4.535 4.460 -0.000 0.000 0.278 181 C C 2.025 176.966 174.990 -0.081 0.000 1.447 181 C CA 0.096 59.075 59.018 -0.064 0.000 1.773 181 C CB -1.383 26.274 27.740 -0.139 0.000 1.793 181 C HN 0.264 nan 8.230 nan 0.000 0.544 182 V N 0.604 120.509 119.914 -0.015 0.000 2.788 182 V HA 0.026 4.146 4.120 -0.000 0.000 0.241 182 V C 2.776 178.841 176.094 -0.048 0.000 1.083 182 V CA 1.545 63.824 62.300 -0.036 0.000 1.103 182 V CB -0.536 31.268 31.823 -0.033 0.000 0.800 182 V HN 0.505 nan 8.190 nan 0.000 0.476 183 K N 1.071 121.422 120.400 -0.082 0.000 2.021 183 K HA 0.022 4.342 4.320 -0.000 0.000 0.205 183 K C 1.725 178.322 176.600 -0.006 0.000 1.047 183 K CA 1.455 57.680 56.287 -0.102 0.000 0.943 183 K CB -0.158 32.153 32.500 -0.314 0.000 0.725 183 K HN 0.394 nan 8.250 nan 0.000 0.439 184 A N 1.129 123.996 122.820 0.078 0.000 2.379 184 A HA 0.147 4.467 4.320 -0.000 0.000 0.236 184 A C 0.394 178.014 177.584 0.061 0.000 1.272 184 A CA -0.317 51.791 52.037 0.118 0.000 0.886 184 A CB 0.002 19.143 19.000 0.236 0.000 0.962 184 A HN 0.274 nan 8.150 nan 0.000 0.504 185 R N -2.806 117.707 120.500 0.021 0.000 2.728 185 R HA 0.454 4.794 4.340 -0.000 0.000 0.274 185 R C 0.736 177.022 176.300 -0.024 0.000 1.030 185 R CA 0.217 56.315 56.100 -0.004 0.000 0.876 185 R CB -0.005 30.278 30.300 -0.028 0.000 1.259 185 R HN 0.959 nan 8.270 nan 0.000 0.468 186 G N 2.107 110.897 108.800 -0.017 0.000 2.646 186 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.324 186 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.324 186 G C 0.673 175.570 174.900 -0.005 0.000 1.195 186 G CA 0.764 45.858 45.100 -0.010 0.000 0.976 186 G HN 0.609 nan 8.290 nan 0.000 0.546 187 I N 2.571 123.134 120.570 -0.010 0.000 2.830 187 I HA 0.143 4.313 4.170 -0.000 0.000 0.263 187 I C 1.611 177.723 176.117 -0.009 0.000 1.230 187 I CA 1.428 62.724 61.300 -0.008 0.000 1.480 187 I CB -0.475 37.518 38.000 -0.012 0.000 1.095 187 I HN 0.508 nan 8.210 nan 0.000 0.455 188 R N 1.440 121.933 120.500 -0.012 0.000 3.264 188 R HA -0.215 4.125 4.340 -0.000 0.000 0.251 188 R C -0.325 175.967 176.300 -0.013 0.000 0.971 188 R CA 0.724 56.820 56.100 -0.007 0.000 0.658 188 R CB -2.160 28.142 30.300 0.003 0.000 1.095 188 R HN 0.419 nan 8.270 nan 0.000 0.443 189 D N -0.025 120.360 120.400 -0.025 0.000 2.365 189 D HA 0.284 4.924 4.640 -0.000 0.000 0.237 189 D C 1.033 177.308 176.300 -0.040 0.000 1.190 189 D CA 0.477 54.460 54.000 -0.028 0.000 0.867 189 D CB 1.045 41.826 40.800 -0.032 0.000 1.050 189 D HN 0.355 nan 8.370 nan 0.000 0.491 190 A N 2.886 125.689 122.820 -0.028 0.000 2.066 190 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 190 A C 1.850 179.413 177.584 -0.036 0.000 1.157 190 A CA 1.716 53.735 52.037 -0.030 0.000 0.670 190 A CB -0.181 18.815 19.000 -0.007 0.000 0.804 190 A HN 0.619 nan 8.150 nan 0.000 0.453 191 T N -2.663 111.874 114.554 -0.028 0.000 3.015 191 T HA 0.160 4.510 4.350 -0.000 0.000 0.250 191 T C 1.136 175.821 174.700 -0.024 0.000 1.057 191 T CA 0.604 62.691 62.100 -0.021 0.000 1.066 191 T CB -0.640 68.222 68.868 -0.009 0.000 0.959 191 T HN 0.523 nan 8.240 nan 0.000 0.488 192 S N 1.361 117.042 115.700 -0.031 0.000 2.600 192 S HA 0.708 5.178 4.470 -0.000 0.000 0.265 192 S C -0.037 174.546 174.600 -0.028 0.000 1.325 192 S CA -0.362 57.822 58.200 -0.027 0.000 1.002 192 S CB 0.896 64.078 63.200 -0.029 0.000 0.921 192 S HN 1.026 nan 8.310 nan 0.000 0.554 193 A N 0.768 123.581 122.820 -0.012 0.000 2.606 193 A HA 0.732 5.052 4.320 -0.000 0.000 0.293 193 A C -0.529 177.064 177.584 0.014 0.000 1.082 193 A CA -0.884 51.157 52.037 0.007 0.000 0.685 193 A CB 1.388 20.390 19.000 0.003 0.000 1.284 193 A HN 0.826 nan 8.150 nan 0.000 0.408 194 T N 1.575 116.156 114.554 0.045 0.000 2.841 194 T HA 0.691 5.041 4.350 -0.000 0.000 0.283 194 T C -0.597 174.131 174.700 0.046 0.000 1.000 194 T CA -0.198 61.921 62.100 0.032 0.000 0.977 194 T CB 1.533 70.408 68.868 0.012 0.000 0.979 194 T HN 0.646 nan 8.240 nan 0.000 0.446 195 T N 2.903 117.475 114.554 0.030 0.000 2.824 195 T HA 0.695 5.045 4.350 -0.000 0.000 0.282 195 T C -0.108 174.614 174.700 0.037 0.000 0.993 195 T CA -0.856 61.264 62.100 0.033 0.000 0.967 195 T CB 1.314 70.195 68.868 0.021 0.000 0.960 195 T HN 0.750 nan 8.240 nan 0.000 0.441 196 T N -0.393 114.189 114.554 0.046 0.000 2.876 196 T HA 0.821 5.171 4.350 -0.000 0.000 0.289 196 T C -0.325 174.409 174.700 0.056 0.000 1.014 196 T CA -0.938 61.190 62.100 0.046 0.000 0.986 196 T CB 1.779 70.673 68.868 0.044 0.000 1.021 196 T HN 0.656 nan 8.240 nan 0.000 0.458 197 T N -1.029 113.560 114.554 0.057 0.000 2.900 197 T HA 0.737 5.087 4.350 -0.000 0.000 0.295 197 T C -0.787 173.929 174.700 0.027 0.000 1.044 197 T CA -0.842 61.301 62.100 0.072 0.000 0.995 197 T CB 1.756 70.699 68.868 0.125 0.000 1.072 197 T HN 0.580 nan 8.240 nan 0.000 0.473 198 S N 2.208 117.900 115.700 -0.013 0.000 2.774 198 S HA 0.484 4.954 4.470 -0.000 0.000 0.297 198 S C -0.630 173.900 174.600 -0.117 0.000 1.143 198 S CA -0.771 57.400 58.200 -0.049 0.000 1.090 198 S CB 0.295 63.461 63.200 -0.056 0.000 1.019 198 S HN 0.664 nan 8.310 nan 0.000 0.482 199 L N 2.951 124.123 121.223 -0.085 0.000 2.272 199 L HA 0.744 5.084 4.340 -0.000 0.000 0.289 199 L C 0.747 177.598 176.870 -0.032 0.000 1.032 199 L CA -0.538 54.238 54.840 -0.106 0.000 0.810 199 L CB 1.388 43.439 42.059 -0.013 0.000 1.205 199 L HN 0.696 nan 8.230 nan 0.000 0.422 200 G N 0.864 109.653 108.800 -0.018 0.000 2.454 200 G HA2 0.594 4.554 3.960 -0.000 0.000 0.329 200 G HA3 0.594 4.554 3.960 -0.000 0.000 0.329 200 G C 0.319 175.313 174.900 0.157 0.000 1.177 200 G CA 0.044 45.174 45.100 0.050 0.000 0.951 200 G HN 0.871 nan 8.290 nan 0.000 0.485 201 G N -0.102 108.753 108.800 0.091 0.000 2.660 201 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.321 201 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.321 201 G C 1.411 176.326 174.900 0.025 0.000 1.246 201 G CA 0.766 45.906 45.100 0.066 0.000 1.000 201 G HN 1.056 nan 8.290 nan 0.000 0.550 202 L N 0.003 121.193 121.223 -0.055 0.000 2.265 202 L HA 0.056 4.396 4.340 -0.000 0.000 0.215 202 L C 2.814 179.546 176.870 -0.231 0.000 1.117 202 L CA 1.265 55.991 54.840 -0.189 0.000 0.782 202 L CB -0.402 41.467 42.059 -0.317 0.000 0.914 202 L HN 0.408 nan 8.230 nan 0.000 0.441 203 F N -0.046 119.863 119.950 -0.069 0.000 2.407 203 F HA -0.153 4.374 4.527 -0.000 0.000 0.299 203 F C 2.448 178.206 175.800 -0.070 0.000 1.097 203 F CA 0.988 58.932 58.000 -0.093 0.000 1.422 203 F CB -0.171 38.705 39.000 -0.208 0.000 1.067 203 F HN -0.037 nan 8.300 nan 0.000 0.539 204 K N -0.006 120.453 120.400 0.097 0.000 2.172 204 K HA 0.058 4.378 4.320 -0.000 0.000 0.203 204 K C 2.118 178.721 176.600 0.005 0.000 1.040 204 K CA 1.202 57.518 56.287 0.048 0.000 0.974 204 K CB -0.428 32.095 32.500 0.038 0.000 0.857 204 K HN -0.066 nan 8.250 nan 0.000 0.464 205 S N 0.117 115.808 115.700 -0.015 0.000 2.349 205 S HA -0.089 4.381 4.470 -0.000 0.000 0.216 205 S C 0.931 175.494 174.600 -0.061 0.000 1.033 205 S CA 1.144 59.322 58.200 -0.036 0.000 1.021 205 S CB -0.569 62.606 63.200 -0.041 0.000 0.968 205 S HN 0.345 nan 8.310 nan 0.000 0.426 206 S N 1.288 116.933 115.700 -0.090 0.000 2.448 206 S HA 0.167 4.637 4.470 -0.000 0.000 0.279 206 S C 0.819 175.338 174.600 -0.134 0.000 1.195 206 S CA -0.508 57.625 58.200 -0.111 0.000 1.051 206 S CB 0.860 63.980 63.200 -0.134 0.000 0.948 206 S HN 0.434 nan 8.310 nan 0.000 0.493 207 Q N 4.093 123.799 119.800 -0.158 0.000 2.226 207 Q HA -0.171 4.169 4.340 -0.000 0.000 0.204 207 Q C 1.800 177.633 176.000 -0.278 0.000 0.975 207 Q CA 1.867 57.493 55.803 -0.294 0.000 0.866 207 Q CB -0.107 28.459 28.738 -0.288 0.000 0.915 207 Q HN 0.903 nan 8.270 nan 0.000 0.440 208 N N -0.967 117.647 118.700 -0.142 0.000 2.080 208 N HA -0.137 4.603 4.740 -0.000 0.000 0.189 208 N C 1.450 176.931 175.510 -0.048 0.000 1.036 208 N CA 2.340 55.347 53.050 -0.071 0.000 0.846 208 N CB -0.323 38.129 38.487 -0.058 0.000 1.015 208 N HN 0.087 nan 8.380 nan 0.000 0.423 209 T N 0.132 114.624 114.554 -0.104 0.000 2.777 209 T HA -0.108 4.242 4.350 -0.000 0.000 0.266 209 T C 1.819 176.527 174.700 0.012 0.000 1.040 209 T CA 1.056 63.068 62.100 -0.147 0.000 1.141 209 T CB -0.329 68.307 68.868 -0.387 0.000 0.868 209 T HN 0.290 nan 8.240 nan 0.000 0.444 210 R N 0.489 121.000 120.500 0.020 0.000 2.094 210 R HA -0.165 4.175 4.340 -0.000 0.000 0.239 210 R C 2.207 178.716 176.300 0.348 0.000 1.137 210 R CA 1.935 58.146 56.100 0.185 0.000 0.943 210 R CB -0.394 29.920 30.300 0.024 0.000 0.850 210 R HN 0.619 nan 8.270 nan 0.000 0.433 211 H N -0.799 118.357 119.070 0.143 0.000 2.495 211 H HA -0.021 4.535 4.556 -0.000 0.000 0.287 211 H C 1.864 177.265 175.328 0.122 0.000 1.033 211 H CA 0.822 56.943 56.048 0.122 0.000 1.307 211 H CB 0.265 30.072 29.762 0.075 0.000 1.401 211 H HN 0.465 nan 8.280 nan 0.000 0.555 212 E N 0.557 120.906 120.200 0.248 0.000 2.047 212 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 212 E C 1.684 178.412 176.600 0.212 0.000 0.987 212 E CA 0.887 57.397 56.400 0.183 0.000 0.799 212 E CB -0.055 29.733 29.700 0.147 0.000 0.752 212 E HN 0.349 nan 8.360 nan 0.000 0.449 213 F N 1.576 121.638 119.950 0.187 0.000 2.075 213 F HA -0.166 4.361 4.527 0.000 0.000 0.297 213 F C 1.955 177.813 175.800 0.096 0.000 1.113 213 F CA 1.332 59.441 58.000 0.180 0.000 1.218 213 F CB -0.228 38.958 39.000 0.310 0.000 0.984 213 F HN -0.100 nan 8.300 nan 0.000 0.472 214 L N 0.375 121.714 121.223 0.193 0.000 2.079 214 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 214 L C 2.734 179.555 176.870 -0.081 0.000 1.081 214 L CA 1.861 56.716 54.840 0.026 0.000 0.752 214 L CB -0.864 41.304 42.059 0.181 0.000 0.896 214 L HN 0.210 nan 8.230 nan 0.000 0.433 215 R N 0.772 121.266 120.500 -0.011 0.000 2.073 215 R HA -0.188 4.152 4.340 -0.000 0.000 0.234 215 R C 2.343 178.617 176.300 -0.044 0.000 1.134 215 R CA 1.571 57.673 56.100 0.002 0.000 0.952 215 R CB -0.330 30.002 30.300 0.053 0.000 0.850 215 R HN 0.291 nan 8.270 nan 0.000 0.433 216 A N 1.235 123.955 122.820 -0.168 0.000 1.940 216 A HA -0.014 4.306 4.320 -0.000 0.000 0.219 216 A C 1.068 178.237 177.584 -0.692 0.000 1.176 216 A CA 1.107 52.896 52.037 -0.414 0.000 0.631 216 A CB -0.513 18.296 19.000 -0.319 0.000 0.814 216 A HN 0.196 nan 8.150 nan 0.000 0.446 217 V N 0.261 119.852 119.914 -0.538 0.000 2.617 217 V HA 0.193 4.313 4.120 -0.000 0.000 0.304 217 V C 0.812 176.760 176.094 -0.243 0.000 1.040 217 V CA 0.808 62.843 62.300 -0.441 0.000 1.149 217 V CB -0.278 31.302 31.823 -0.404 0.000 0.914 217 V HN 0.859 nan 8.190 nan 0.000 0.487 218 R N 3.609 123.998 120.500 -0.186 0.000 2.233 218 R HA -0.165 4.175 4.340 -0.000 0.000 0.355 218 R C -1.302 175.097 176.300 0.165 0.000 1.099 218 R CA 0.541 56.609 56.100 -0.054 0.000 0.867 218 R CB -1.886 28.390 30.300 -0.039 0.000 2.603 218 R HN 0.869 nan 8.270 nan 0.000 0.487 219 H N 3.965 122.985 119.070 -0.084 0.000 2.887 219 H HA 0.282 4.838 4.556 0.000 0.000 0.300 219 H C -0.455 174.861 175.328 -0.019 0.000 1.038 219 H CA -0.641 55.388 56.048 -0.031 0.000 1.352 219 H CB 0.672 30.419 29.762 -0.026 0.000 1.473 219 H HN 0.350 nan 8.280 nan 0.000 0.503 220 H N 3.905 123.014 119.070 0.065 0.000 3.217 220 H HA -0.080 4.476 4.556 0.000 0.000 0.272 220 H C 0.306 175.648 175.328 0.023 0.000 0.929 220 H CA 0.843 56.908 56.048 0.030 0.000 1.425 220 H CB -0.324 29.441 29.762 0.005 0.000 1.505 220 H HN 0.793 nan 8.280 nan 0.000 0.542 221 N N 0.000 118.785 118.700 0.141 0.000 1.763 221 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 221 N CA 0.000 53.110 53.050 0.100 0.000 0.885 221 N CB 0.000 38.556 38.487 0.116 0.000 1.341 221 N HN 0.000 nan 8.380 nan 0.000 0.667