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 1bjf_1_B DATA FIRST_RESID 5 DATA SEQUENCE NSKLRPEVMQ DLLESTDFTE HEIQEWYKGF LRDCPSGHLS MEEFKKIYGN DATA SEQUENCE FFPYGDASKF AEHVFRTFDA NGDGTIDFRE FIIALSVTSR GKLEQKLKWA DATA SEQUENCE FSMYDLDGNG YISKAEMLEI VQAIYKMVSS VMKMPEDEST PEKRTEKIFR DATA SEQUENCE QMDTNRDGKL SLEEFIRGAK SDPSIVRLLQ C 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.512 175.510 0.003 0.000 1.280 5 N CA 0.000 53.050 53.050 0.001 0.000 0.885 5 N CB 0.000 38.495 38.487 0.013 0.000 1.341 6 S N 1.046 116.754 115.700 0.014 0.000 2.755 6 S HA 0.461 5.217 4.470 0.476 0.000 0.165 6 S C -0.686 174.013 174.600 0.166 0.000 0.723 6 S CA 0.721 58.938 58.200 0.030 0.000 0.867 6 S CB -0.368 62.818 63.200 -0.023 0.000 0.740 6 S HN 0.642 nan 8.310 nan 0.000 0.568 7 K N -0.195 120.341 120.400 0.227 0.000 0.899 7 K HA -0.213 4.393 4.320 0.476 0.000 0.738 7 K C -1.078 175.637 176.600 0.191 0.000 2.413 7 K CA 0.569 56.980 56.287 0.207 0.000 1.634 7 K CB -1.012 31.541 32.500 0.088 0.000 2.677 7 K HN 0.515 nan 8.250 nan 0.000 0.297 8 L N 1.577 122.747 121.223 -0.088 0.000 2.404 8 L HA 0.350 4.975 4.340 0.476 0.000 0.272 8 L C 0.109 176.895 176.870 -0.140 0.000 0.980 8 L CA -0.163 54.459 54.840 -0.363 0.000 0.836 8 L CB 1.528 43.224 42.059 -0.606 0.000 1.238 8 L HN 0.538 nan 8.230 nan 0.000 0.408 9 R N 6.086 126.535 120.500 -0.085 0.000 2.501 9 R HA -0.023 4.602 4.340 0.476 0.000 0.319 9 R C -1.480 174.801 176.300 -0.031 0.000 0.913 9 R CA -0.595 55.489 56.100 -0.027 0.000 1.104 9 R CB 0.580 30.881 30.300 0.001 0.000 0.901 9 R HN 0.523 nan 8.270 nan 0.000 0.407 10 P HA -0.265 nan 4.420 nan 0.000 0.218 10 P C 0.556 177.854 177.300 -0.004 0.000 1.150 10 P CA 1.407 64.503 63.100 -0.007 0.000 0.841 10 P CB 0.154 31.855 31.700 0.002 0.000 0.784 11 E N -0.287 119.912 120.200 -0.001 0.000 2.072 11 E HA -0.136 4.499 4.350 0.476 0.000 0.191 11 E C 2.174 178.773 176.600 -0.001 0.000 0.985 11 E CA 1.543 57.944 56.400 0.001 0.000 0.801 11 E CB -1.654 28.049 29.700 0.006 0.000 0.750 11 E HN 0.286 nan 8.360 nan 0.000 0.452 12 V N -0.009 119.903 119.914 -0.002 0.000 2.427 12 V HA -0.140 4.266 4.120 0.476 0.000 0.248 12 V C 2.249 178.342 176.094 -0.002 0.000 1.051 12 V CA 1.597 63.897 62.300 0.000 0.000 1.048 12 V CB -0.372 31.460 31.823 0.014 0.000 0.666 12 V HN 0.092 nan 8.190 nan 0.000 0.456 13 M N 0.119 119.717 119.600 -0.003 0.000 2.446 13 M HA -0.159 4.606 4.480 0.476 0.000 0.263 13 M C 2.156 178.459 176.300 0.006 0.000 1.066 13 M CA 2.195 57.500 55.300 0.008 0.000 1.087 13 M CB -0.794 31.807 32.600 0.001 0.000 1.406 13 M HN 0.734 nan 8.290 nan 0.000 0.459 14 Q N -0.436 119.363 119.800 -0.001 0.000 2.212 14 Q HA -0.140 4.486 4.340 0.476 0.000 0.199 14 Q C 0.996 176.989 176.000 -0.013 0.000 0.950 14 Q CA 1.300 57.101 55.803 -0.004 0.000 0.863 14 Q CB 0.310 29.046 28.738 -0.003 0.000 0.944 14 Q HN 0.375 nan 8.270 nan 0.000 0.465 15 D N 0.686 121.075 120.400 -0.018 0.000 2.091 15 D HA -0.117 4.809 4.640 0.476 0.000 0.199 15 D C 1.930 178.203 176.300 -0.045 0.000 0.980 15 D CA 0.940 54.921 54.000 -0.031 0.000 0.831 15 D CB -0.252 40.529 40.800 -0.032 0.000 0.987 15 D HN 0.244 nan 8.370 nan 0.000 0.460 16 L N 0.100 121.294 121.223 -0.048 0.000 2.127 16 L HA -0.167 4.458 4.340 0.476 0.000 0.211 16 L C 2.220 179.066 176.870 -0.041 0.000 1.089 16 L CA 0.422 55.223 54.840 -0.064 0.000 0.757 16 L CB -0.293 41.729 42.059 -0.061 0.000 0.899 16 L HN 0.083 nan 8.230 nan 0.000 0.434 17 L N -0.163 121.049 121.223 -0.019 0.000 2.109 17 L HA -0.152 4.474 4.340 0.476 0.000 0.207 17 L C 2.407 179.256 176.870 -0.035 0.000 1.086 17 L CA 1.736 56.568 54.840 -0.013 0.000 0.760 17 L CB -0.497 41.561 42.059 -0.002 0.000 0.910 17 L HN 0.227 nan 8.230 nan 0.000 0.437 18 E N -1.829 118.348 120.200 -0.038 0.000 2.230 18 E HA -0.050 4.585 4.350 0.476 0.000 0.192 18 E C 1.946 178.509 176.600 -0.061 0.000 0.987 18 E CA 0.942 57.316 56.400 -0.043 0.000 0.841 18 E CB 0.104 29.784 29.700 -0.033 0.000 0.783 18 E HN 0.363 nan 8.360 nan 0.000 0.481 19 S N 0.085 115.739 115.700 -0.076 0.000 2.486 19 S HA -0.011 4.744 4.470 0.476 0.000 0.220 19 S C 1.084 175.596 174.600 -0.147 0.000 1.011 19 S CA 0.730 58.870 58.200 -0.101 0.000 0.921 19 S CB 0.243 63.380 63.200 -0.104 0.000 0.785 19 S HN 0.389 nan 8.310 nan 0.000 0.517 20 T N -0.733 113.724 114.554 -0.163 0.000 2.768 20 T HA 0.466 5.101 4.350 0.476 0.000 0.268 20 T C -0.504 174.040 174.700 -0.259 0.000 0.969 20 T CA -0.579 61.358 62.100 -0.272 0.000 1.008 20 T CB 0.925 69.586 68.868 -0.345 0.000 1.371 20 T HN -0.204 nan 8.240 nan 0.000 0.587 21 D N -0.932 119.220 120.400 -0.414 0.000 2.469 21 D HA 0.290 5.216 4.640 0.476 0.000 0.213 21 D C -0.494 175.686 176.300 -0.201 0.000 1.135 21 D CA -0.089 53.735 54.000 -0.294 0.000 0.834 21 D CB 0.048 40.652 40.800 -0.326 0.000 1.009 21 D HN 0.323 nan 8.370 nan 0.000 0.507 22 F N 2.331 122.222 119.950 -0.099 0.000 2.495 22 F HA 0.150 4.963 4.527 0.476 0.000 0.365 22 F C 1.834 177.594 175.800 -0.067 0.000 1.090 22 F CA -0.933 57.031 58.000 -0.059 0.000 1.235 22 F CB 0.278 39.227 39.000 -0.085 0.000 1.119 22 F HN -0.260 nan 8.300 nan 0.000 0.562 23 T N -1.018 113.604 114.554 0.113 0.000 2.732 23 T HA 0.117 4.752 4.350 0.476 0.000 0.287 23 T C 1.241 175.863 174.700 -0.130 0.000 0.993 23 T CA -0.274 61.757 62.100 -0.115 0.000 0.966 23 T CB 0.647 69.266 68.868 -0.415 0.000 1.047 23 T HN 0.754 nan 8.240 nan 0.000 0.527 24 E N 0.036 120.112 120.200 -0.206 0.000 2.072 24 E HA -0.242 4.394 4.350 0.476 0.000 0.191 24 E C 2.030 178.629 176.600 -0.001 0.000 0.985 24 E CA 1.366 57.737 56.400 -0.049 0.000 0.801 24 E CB -0.215 29.510 29.700 0.041 0.000 0.750 24 E HN 0.830 nan 8.360 nan 0.000 0.452 25 H N -0.051 119.073 119.070 0.090 0.000 2.363 25 H HA 0.024 4.865 4.556 0.476 0.000 0.301 25 H C 1.792 177.176 175.328 0.092 0.000 1.074 25 H CA 1.133 57.225 56.048 0.075 0.000 1.354 25 H CB -0.519 29.272 29.762 0.048 0.000 1.397 25 H HN 0.298 nan 8.280 nan 0.000 0.516 26 E N 1.050 121.271 120.200 0.035 0.000 2.058 26 E HA -0.115 4.521 4.350 0.476 0.000 0.194 26 E C 2.427 179.173 176.600 0.244 0.000 0.997 26 E CA 1.250 57.727 56.400 0.129 0.000 0.801 26 E CB -0.067 29.766 29.700 0.222 0.000 0.746 26 E HN 0.401 nan 8.360 nan 0.000 0.450 27 I N 0.742 121.444 120.570 0.219 0.000 2.335 27 I HA -0.285 4.171 4.170 0.476 0.000 0.251 27 I C 2.552 178.869 176.117 0.333 0.000 1.129 27 I CA 1.035 62.506 61.300 0.285 0.000 1.402 27 I CB -0.148 37.973 38.000 0.201 0.000 1.069 27 I HN 0.110 nan 8.210 nan 0.000 0.424 28 Q N 0.634 120.563 119.800 0.214 0.000 2.230 28 Q HA -0.162 4.463 4.340 0.476 0.000 0.202 28 Q C 2.016 178.119 176.000 0.171 0.000 0.963 28 Q CA 1.139 57.050 55.803 0.180 0.000 0.866 28 Q CB 0.171 28.990 28.738 0.136 0.000 0.931 28 Q HN 0.354 nan 8.270 nan 0.000 0.452 29 E N -0.791 119.486 120.200 0.129 0.000 2.046 29 E HA -0.155 4.480 4.350 0.476 0.000 0.190 29 E C 1.616 178.231 176.600 0.025 0.000 0.982 29 E CA 0.727 57.127 56.400 0.001 0.000 0.800 29 E CB -0.487 29.116 29.700 -0.160 0.000 0.756 29 E HN 0.490 nan 8.360 nan 0.000 0.449 30 W N 0.422 121.798 121.300 0.127 0.000 2.363 30 W HA -0.185 4.762 4.660 0.478 0.000 0.296 30 W C 2.156 178.844 176.519 0.282 0.000 1.212 30 W CA 0.753 58.252 57.345 0.257 0.000 1.260 30 W CB -0.702 28.951 29.460 0.322 0.000 1.131 30 W HN 0.163 nan 8.180 nan 0.000 0.530 31 Y N 1.486 121.856 120.300 0.115 0.000 2.224 31 Y HA -0.234 4.601 4.550 0.475 0.000 0.289 31 Y C 2.321 178.156 175.900 -0.109 0.000 1.146 31 Y CA 1.807 59.675 58.100 -0.385 0.000 1.182 31 Y CB -0.462 37.704 38.460 -0.490 0.000 0.983 31 Y HN -0.121 nan 8.280 nan 0.000 0.524 32 K N -1.047 119.334 120.400 -0.032 0.000 1.985 32 K HA -0.117 4.488 4.320 0.476 0.000 0.210 32 K C 2.288 178.834 176.600 -0.088 0.000 1.047 32 K CA 1.333 57.558 56.287 -0.104 0.000 0.932 32 K CB -0.863 31.608 32.500 -0.049 0.000 0.716 32 K HN 0.366 nan 8.250 nan 0.000 0.439 33 G N 0.114 108.912 108.800 -0.004 0.000 2.625 33 G HA2 -0.214 4.031 3.960 0.476 0.000 0.214 33 G HA3 -0.214 4.031 3.960 0.476 0.000 0.214 33 G C 1.122 176.074 174.900 0.087 0.000 1.132 33 G CA 0.174 45.290 45.100 0.027 0.000 0.782 33 G HN 0.183 nan 8.290 nan 0.000 0.538 34 F N 0.317 120.203 119.950 -0.107 0.000 2.274 34 F HA 0.355 5.168 4.527 0.476 0.000 0.288 34 F C 2.136 177.786 175.800 -0.250 0.000 1.069 34 F CA 0.229 58.117 58.000 -0.188 0.000 1.343 34 F CB -0.001 38.909 39.000 -0.151 0.000 1.089 34 F HN -0.021 nan 8.300 nan 0.000 0.517 35 L N 0.160 121.152 121.223 -0.386 0.000 2.622 35 L HA -0.027 4.599 4.340 0.476 0.000 0.233 35 L C 2.132 178.807 176.870 -0.326 0.000 1.156 35 L CA 0.559 55.120 54.840 -0.464 0.000 0.866 35 L CB -0.339 41.394 42.059 -0.542 0.000 0.980 35 L HN 0.136 nan 8.230 nan 0.000 0.448 36 R N -0.642 119.706 120.500 -0.254 0.000 2.074 36 R HA -0.023 4.603 4.340 0.476 0.000 0.218 36 R C 1.582 177.778 176.300 -0.173 0.000 1.137 36 R CA 0.757 56.751 56.100 -0.177 0.000 0.998 36 R CB -0.015 30.211 30.300 -0.125 0.000 0.895 36 R HN 0.263 nan 8.270 nan 0.000 0.442 37 D N -0.096 120.195 120.400 -0.181 0.000 2.149 37 D HA -0.080 4.845 4.640 0.476 0.000 0.201 37 D C 0.280 176.446 176.300 -0.224 0.000 0.972 37 D CA 0.922 54.826 54.000 -0.159 0.000 0.835 37 D CB 0.193 40.929 40.800 -0.107 0.000 0.966 37 D HN 0.089 nan 8.370 nan 0.000 0.476 38 C N 1.387 120.452 119.300 -0.392 0.000 3.002 38 C HA 0.301 5.047 4.460 0.476 0.000 0.248 38 C C -1.665 173.041 174.990 -0.473 0.000 1.153 38 C CA -1.810 56.942 59.018 -0.443 0.000 1.502 38 C CB 0.438 27.806 27.740 -0.620 0.000 1.805 38 C HN -0.005 nan 8.230 nan 0.000 0.450 39 P HA -0.149 nan 4.420 nan 0.000 0.216 39 P C 1.668 178.875 177.300 -0.155 0.000 1.150 39 P CA 1.881 64.854 63.100 -0.211 0.000 0.843 39 P CB 0.141 31.760 31.700 -0.135 0.000 0.787 40 S N -1.870 113.770 115.700 -0.099 0.000 2.453 40 S HA 0.079 4.834 4.470 0.476 0.000 0.231 40 S C 1.780 176.440 174.600 0.100 0.000 1.005 40 S CA 0.798 59.026 58.200 0.046 0.000 0.949 40 S CB -1.508 61.752 63.200 0.100 0.000 0.774 40 S HN 0.305 nan 8.310 nan 0.000 0.510 41 G N 1.171 109.860 108.800 -0.184 0.000 2.143 41 G HA2 -0.193 4.052 3.960 0.476 0.000 0.248 41 G HA3 -0.193 4.052 3.960 0.476 0.000 0.248 41 G C -0.130 174.621 174.900 -0.248 0.000 0.991 41 G CA 0.315 45.261 45.100 -0.255 0.000 0.689 41 G HN 0.730 nan 8.290 nan 0.000 0.522 42 H N -1.092 118.013 119.070 0.058 0.000 2.759 42 H HA 0.462 5.303 4.556 0.475 0.000 0.354 42 H C -0.418 174.999 175.328 0.148 0.000 1.074 42 H CA -0.754 55.404 56.048 0.184 0.000 1.226 42 H CB 1.686 31.532 29.762 0.140 0.000 1.648 42 H HN 0.111 nan 8.280 nan 0.000 0.529 43 L N 2.169 123.606 121.223 0.357 0.000 2.282 43 L HA 0.243 4.868 4.340 0.476 0.000 0.288 43 L C 0.820 177.940 176.870 0.416 0.000 1.033 43 L CA -0.339 54.712 54.840 0.351 0.000 0.807 43 L CB 1.650 43.982 42.059 0.456 0.000 1.209 43 L HN 0.445 nan 8.230 nan 0.000 0.423 44 S N 2.017 117.884 115.700 0.279 0.000 2.669 44 S HA 0.186 4.942 4.470 0.476 0.000 0.270 44 S C 0.983 175.592 174.600 0.014 0.000 1.225 44 S CA -0.599 57.712 58.200 0.184 0.000 0.991 44 S CB 1.128 64.374 63.200 0.076 0.000 0.987 44 S HN 0.646 nan 8.310 nan 0.000 0.552 45 M N 2.272 121.644 119.600 -0.379 0.000 2.110 45 M HA -0.129 4.636 4.480 0.476 0.000 0.257 45 M C 1.931 178.081 176.300 -0.250 0.000 1.071 45 M CA 2.524 57.352 55.300 -0.788 0.000 1.096 45 M CB -1.015 31.203 32.600 -0.637 0.000 1.300 45 M HN 0.904 nan 8.290 nan 0.000 0.411 46 E N -0.363 119.762 120.200 -0.125 0.000 2.097 46 E HA -0.271 4.365 4.350 0.476 0.000 0.196 46 E C 1.777 178.388 176.600 0.018 0.000 1.000 46 E CA 1.994 58.370 56.400 -0.041 0.000 0.804 46 E CB -0.237 29.443 29.700 -0.034 0.000 0.740 46 E HN 0.765 nan 8.360 nan 0.000 0.454 47 E N -0.104 120.128 120.200 0.054 0.000 2.017 47 E HA -0.200 4.435 4.350 0.476 0.000 0.193 47 E C 1.999 178.683 176.600 0.141 0.000 0.997 47 E CA 1.393 57.844 56.400 0.085 0.000 0.804 47 E CB -0.441 29.326 29.700 0.111 0.000 0.757 47 E HN 0.302 nan 8.360 nan 0.000 0.448 48 F N 2.296 122.306 119.950 0.100 0.000 2.126 48 F HA -0.231 4.582 4.527 0.476 0.000 0.299 48 F C 2.308 178.194 175.800 0.144 0.000 1.096 48 F CA 1.759 59.877 58.000 0.197 0.000 1.255 48 F CB 0.006 39.246 39.000 0.401 0.000 0.997 48 F HN -0.195 nan 8.300 nan 0.000 0.479 49 K N 0.595 121.142 120.400 0.245 0.000 2.147 49 K HA -0.243 4.362 4.320 0.476 0.000 0.205 49 K C 2.238 178.844 176.600 0.010 0.000 1.049 49 K CA 1.543 57.903 56.287 0.120 0.000 0.936 49 K CB -0.267 32.279 32.500 0.078 0.000 0.722 49 K HN 0.273 nan 8.250 nan 0.000 0.446 50 K N 0.480 120.871 120.400 -0.015 0.000 2.432 50 K HA -0.009 4.596 4.320 0.476 0.000 0.196 50 K C 1.694 178.210 176.600 -0.140 0.000 1.038 50 K CA 0.480 56.734 56.287 -0.054 0.000 0.986 50 K CB 0.181 32.658 32.500 -0.039 0.000 0.782 50 K HN 0.188 nan 8.250 nan 0.000 0.485 51 I N -0.616 119.826 120.570 -0.212 0.000 2.556 51 I HA -0.164 4.291 4.170 0.476 0.000 0.251 51 I C 1.759 177.432 176.117 -0.739 0.000 1.105 51 I CA 0.508 61.567 61.300 -0.402 0.000 1.436 51 I CB -0.199 37.608 38.000 -0.323 0.000 1.139 51 I HN 0.062 nan 8.210 nan 0.000 0.438 52 Y N 1.757 121.634 120.300 -0.706 0.000 2.333 52 Y HA -0.135 4.702 4.550 0.478 0.000 0.290 52 Y C 2.419 178.177 175.900 -0.236 0.000 1.144 52 Y CA 1.502 59.294 58.100 -0.515 0.000 1.228 52 Y CB -0.341 37.992 38.460 -0.212 0.000 0.985 52 Y HN 0.102 nan 8.280 nan 0.000 0.542 53 G N -0.859 107.918 108.800 -0.038 0.000 2.448 53 G HA2 -0.240 4.005 3.960 0.476 0.000 0.218 53 G HA3 -0.240 4.005 3.960 0.476 0.000 0.218 53 G C 1.345 176.204 174.900 -0.067 0.000 1.135 53 G CA 0.761 45.893 45.100 0.053 0.000 0.784 53 G HN 0.456 nan 8.290 nan 0.000 0.543 54 N N -0.493 118.045 118.700 -0.271 0.000 2.512 54 N HA -0.009 5.016 4.740 0.476 0.000 0.183 54 N C 1.433 176.826 175.510 -0.195 0.000 1.073 54 N CA 0.129 53.029 53.050 -0.250 0.000 0.911 54 N CB -0.057 38.246 38.487 -0.307 0.000 0.964 54 N HN 0.196 nan 8.380 nan 0.000 0.447 55 F N 0.282 120.062 119.950 -0.282 0.000 2.149 55 F HA 0.052 4.864 4.527 0.475 0.000 0.294 55 F C 0.584 176.053 175.800 -0.551 0.000 1.095 55 F CA 0.506 58.173 58.000 -0.556 0.000 1.276 55 F CB -0.434 37.964 39.000 -1.004 0.000 1.023 55 F HN -0.110 nan 8.300 nan 0.000 0.480 56 F N 1.386 121.460 119.950 0.206 0.000 2.434 56 F HA 0.369 5.182 4.527 0.476 0.000 0.316 56 F C -1.551 174.300 175.800 0.085 0.000 1.222 56 F CA -2.796 55.299 58.000 0.158 0.000 1.207 56 F CB -0.408 38.691 39.000 0.165 0.000 1.466 56 F HN -0.179 nan 8.300 nan 0.000 0.545 57 P HA -0.198 nan 4.420 nan 0.000 0.221 57 P C -0.154 176.997 177.300 -0.249 0.000 1.145 57 P CA 1.367 64.408 63.100 -0.099 0.000 0.795 57 P CB -0.014 31.568 31.700 -0.197 0.000 0.775 58 Y N 0.618 121.001 120.300 0.137 0.000 2.931 58 Y HA 0.595 5.431 4.550 0.475 0.000 0.330 58 Y C 1.149 177.119 175.900 0.118 0.000 1.115 58 Y CA 0.081 58.245 58.100 0.107 0.000 1.283 58 Y CB 0.746 39.258 38.460 0.086 0.000 1.215 58 Y HN 0.023 nan 8.280 nan 0.000 0.534 59 G N 1.364 110.267 108.800 0.172 0.000 2.312 59 G HA2 -0.010 4.236 3.960 0.476 0.000 0.347 59 G HA3 -0.010 4.236 3.960 0.476 0.000 0.347 59 G C -1.875 173.096 174.900 0.119 0.000 1.564 59 G CA -1.392 43.787 45.100 0.132 0.000 0.981 59 G HN 0.359 nan 8.290 nan 0.000 0.678 60 D N 0.056 120.507 120.400 0.086 0.000 2.371 60 D HA 0.581 5.506 4.640 0.476 0.000 0.256 60 D C 0.930 177.302 176.300 0.120 0.000 1.193 60 D CA 0.929 54.986 54.000 0.095 0.000 0.881 60 D CB 1.021 41.866 40.800 0.074 0.000 1.143 60 D HN 1.026 nan 8.370 nan 0.000 0.473 61 A N 2.638 125.572 122.820 0.191 0.000 2.600 61 A HA 0.102 4.708 4.320 0.476 0.000 0.252 61 A C 1.763 179.521 177.584 0.290 0.000 1.200 61 A CA 0.295 52.513 52.037 0.302 0.000 0.981 61 A CB -0.197 19.124 19.000 0.535 0.000 1.207 61 A HN 0.530 nan 8.150 nan 0.000 0.577 62 S N 1.090 116.899 115.700 0.183 0.000 2.383 62 S HA -0.247 4.509 4.470 0.476 0.000 0.229 62 S C 1.869 176.528 174.600 0.098 0.000 1.030 62 S CA 1.763 60.039 58.200 0.127 0.000 1.002 62 S CB -0.274 62.972 63.200 0.076 0.000 0.829 62 S HN 0.526 nan 8.310 nan 0.000 0.467 63 K N 0.971 121.437 120.400 0.110 0.000 2.044 63 K HA 0.064 4.670 4.320 0.476 0.000 0.204 63 K C 1.824 178.457 176.600 0.054 0.000 1.049 63 K CA 1.084 57.401 56.287 0.049 0.000 0.945 63 K CB -0.753 31.803 32.500 0.093 0.000 0.724 63 K HN 0.301 nan 8.250 nan 0.000 0.440 64 F N 1.242 121.241 119.950 0.082 0.000 2.171 64 F HA -0.058 4.753 4.527 0.473 0.000 0.300 64 F C 1.889 177.733 175.800 0.073 0.000 1.090 64 F CA 1.451 59.544 58.000 0.156 0.000 1.293 64 F CB -0.686 38.423 39.000 0.181 0.000 1.013 64 F HN 0.134 nan 8.300 nan 0.000 0.486 65 A N 0.226 123.069 122.820 0.038 0.000 1.908 65 A HA -0.249 4.357 4.320 0.476 0.000 0.218 65 A C 2.114 179.748 177.584 0.083 0.000 1.181 65 A CA 2.022 54.063 52.037 0.008 0.000 0.627 65 A CB -0.957 18.154 19.000 0.185 0.000 0.818 65 A HN 0.571 nan 8.150 nan 0.000 0.445 66 E N -1.040 119.126 120.200 -0.056 0.000 2.085 66 E HA -0.220 4.415 4.350 0.476 0.000 0.194 66 E C 2.003 178.517 176.600 -0.144 0.000 0.994 66 E CA 1.377 57.698 56.400 -0.132 0.000 0.801 66 E CB -0.325 29.219 29.700 -0.260 0.000 0.743 66 E HN 0.724 nan 8.360 nan 0.000 0.453 67 H N -0.229 118.775 119.070 -0.111 0.000 2.326 67 H HA -0.088 4.756 4.556 0.480 0.000 0.301 67 H C 2.479 177.662 175.328 -0.241 0.000 1.081 67 H CA 1.550 57.489 56.048 -0.182 0.000 1.334 67 H CB -0.651 28.973 29.762 -0.230 0.000 1.385 67 H HN 0.171 nan 8.280 nan 0.000 0.504 68 V N 0.371 120.155 119.914 -0.216 0.000 2.626 68 V HA -0.176 4.230 4.120 0.476 0.000 0.252 68 V C 2.170 178.206 176.094 -0.097 0.000 1.067 68 V CA 1.347 63.559 62.300 -0.145 0.000 1.081 68 V CB -0.868 30.916 31.823 -0.064 0.000 0.686 68 V HN 0.178 nan 8.190 nan 0.000 0.468 69 F N 1.821 121.577 119.950 -0.323 0.000 2.113 69 F HA -0.020 4.791 4.527 0.473 0.000 0.297 69 F C 2.643 178.299 175.800 -0.240 0.000 1.103 69 F CA 2.332 60.032 58.000 -0.501 0.000 1.248 69 F CB -0.397 38.288 39.000 -0.524 0.000 0.999 69 F HN 0.143 nan 8.300 nan 0.000 0.475 70 R N 0.077 120.615 120.500 0.064 0.000 2.091 70 R HA -0.196 4.429 4.340 0.476 0.000 0.238 70 R C 2.100 178.335 176.300 -0.109 0.000 1.136 70 R CA 2.326 58.436 56.100 0.017 0.000 0.959 70 R CB -0.927 29.398 30.300 0.042 0.000 0.856 70 R HN 0.483 nan 8.270 nan 0.000 0.437 71 T N -2.023 112.415 114.554 -0.192 0.000 2.904 71 T HA -0.065 4.571 4.350 0.476 0.000 0.267 71 T C 1.381 175.881 174.700 -0.333 0.000 1.059 71 T CA 0.836 62.765 62.100 -0.285 0.000 1.137 71 T CB -0.197 68.444 68.868 -0.379 0.000 0.879 71 T HN 0.189 nan 8.240 nan 0.000 0.467 72 F N 1.718 121.583 119.950 -0.142 0.000 2.693 72 F HA 0.378 5.195 4.527 0.483 0.000 0.303 72 F C 0.629 176.239 175.800 -0.318 0.000 1.097 72 F CA -1.575 56.288 58.000 -0.230 0.000 1.330 72 F CB -0.134 38.707 39.000 -0.266 0.000 1.067 72 F HN 0.184 nan 8.300 nan 0.000 0.565 73 D N 0.431 120.697 120.400 -0.224 0.000 2.518 73 D HA 0.396 5.322 4.640 0.476 0.000 0.230 73 D C 1.338 177.573 176.300 -0.108 0.000 1.138 73 D CA 0.077 53.920 54.000 -0.263 0.000 0.964 73 D CB 0.701 41.263 40.800 -0.396 0.000 1.011 73 D HN 0.106 nan 8.370 nan 0.000 0.517 74 A N 4.128 126.911 122.820 -0.061 0.000 1.869 74 A HA -0.329 4.276 4.320 0.476 0.000 0.218 74 A C 1.911 179.483 177.584 -0.019 0.000 1.203 74 A CA 2.164 54.184 52.037 -0.028 0.000 0.638 74 A CB -0.771 18.216 19.000 -0.022 0.000 0.831 74 A HN 0.676 nan 8.150 nan 0.000 0.450 75 N N -1.043 117.650 118.700 -0.012 0.000 2.309 75 N HA 0.203 5.228 4.740 0.476 0.000 0.182 75 N C 1.153 176.667 175.510 0.007 0.000 1.018 75 N CA 1.487 54.539 53.050 0.004 0.000 0.876 75 N CB -0.850 37.648 38.487 0.018 0.000 0.972 75 N HN 1.212 nan 8.380 nan 0.000 0.434 76 G N 0.705 109.505 108.800 0.001 0.000 2.182 76 G HA2 -0.259 3.986 3.960 0.476 0.000 0.248 76 G HA3 -0.259 3.986 3.960 0.476 0.000 0.248 76 G C 0.159 175.082 174.900 0.038 0.000 1.042 76 G CA 0.451 45.560 45.100 0.016 0.000 0.775 76 G HN 0.687 nan 8.290 nan 0.000 0.501 77 D N -0.800 119.628 120.400 0.046 0.000 2.339 77 D HA 0.354 5.279 4.640 0.476 0.000 0.217 77 D C 1.825 178.180 176.300 0.092 0.000 1.050 77 D CA 0.692 54.729 54.000 0.061 0.000 0.856 77 D CB -0.404 40.432 40.800 0.061 0.000 0.922 77 D HN 1.573 nan 8.370 nan 0.000 0.518 78 G N -0.147 108.736 108.800 0.138 0.000 2.175 78 G HA2 -0.212 4.034 3.960 0.476 0.000 0.244 78 G HA3 -0.212 4.034 3.960 0.476 0.000 0.244 78 G C 0.384 175.494 174.900 0.351 0.000 0.982 78 G CA 0.486 45.721 45.100 0.226 0.000 0.641 78 G HN 0.869 nan 8.290 nan 0.000 0.527 79 T N -1.715 113.002 114.554 0.273 0.000 2.883 79 T HA 0.752 5.387 4.350 0.476 0.000 0.296 79 T C -0.522 174.267 174.700 0.148 0.000 1.117 79 T CA -0.870 61.428 62.100 0.330 0.000 1.006 79 T CB 2.611 71.651 68.868 0.286 0.000 1.191 79 T HN 0.551 nan 8.240 nan 0.000 0.508 80 I N 2.708 123.382 120.570 0.173 0.000 2.390 80 I HA 0.302 4.758 4.170 0.476 0.000 0.283 80 I C -0.516 175.730 176.117 0.214 0.000 1.016 80 I CA -0.829 60.510 61.300 0.064 0.000 1.151 80 I CB 1.167 39.138 38.000 -0.049 0.000 1.293 80 I HN 0.801 nan 8.210 nan 0.000 0.458 81 D N 4.586 125.076 120.400 0.150 0.000 2.383 81 D HA 0.006 4.932 4.640 0.476 0.000 0.248 81 D C 0.966 177.297 176.300 0.051 0.000 1.170 81 D CA -0.507 53.561 54.000 0.114 0.000 0.977 81 D CB 0.761 41.612 40.800 0.085 0.000 1.120 81 D HN 0.398 nan 8.370 nan 0.000 0.481 82 F N 0.174 120.032 119.950 -0.153 0.000 2.147 82 F HA -0.208 4.605 4.527 0.477 0.000 0.301 82 F C 2.274 177.963 175.800 -0.186 0.000 1.084 82 F CA 1.817 59.499 58.000 -0.530 0.000 1.268 82 F CB -0.149 38.728 39.000 -0.205 0.000 1.009 82 F HN 0.375 nan 8.300 nan 0.000 0.486 83 R N 0.500 120.877 120.500 -0.205 0.000 2.088 83 R HA -0.214 4.411 4.340 0.476 0.000 0.232 83 R C 2.233 178.360 176.300 -0.290 0.000 1.136 83 R CA 2.351 58.288 56.100 -0.272 0.000 0.926 83 R CB -0.544 29.701 30.300 -0.093 0.000 0.837 83 R HN 0.405 nan 8.270 nan 0.000 0.429 84 E N -0.403 119.696 120.200 -0.168 0.000 2.160 84 E HA -0.224 4.411 4.350 0.476 0.000 0.195 84 E C 1.708 178.176 176.600 -0.219 0.000 0.991 84 E CA 1.289 57.594 56.400 -0.158 0.000 0.810 84 E CB -0.278 29.367 29.700 -0.092 0.000 0.742 84 E HN 0.341 nan 8.360 nan 0.000 0.466 85 F N 1.798 121.511 119.950 -0.395 0.000 2.031 85 F HA -0.232 4.580 4.527 0.475 0.000 0.295 85 F C 2.006 177.486 175.800 -0.533 0.000 1.133 85 F CA 1.289 59.030 58.000 -0.432 0.000 1.188 85 F CB -0.297 38.379 39.000 -0.540 0.000 0.974 85 F HN -0.114 nan 8.300 nan 0.000 0.473 86 I N 1.114 121.095 120.570 -0.981 0.000 2.151 86 I HA -0.335 4.121 4.170 0.476 0.000 0.243 86 I C 2.580 178.324 176.117 -0.622 0.000 1.080 86 I CA 1.736 62.436 61.300 -1.000 0.000 1.339 86 I CB -1.307 36.174 38.000 -0.865 0.000 1.039 86 I HN 0.322 nan 8.210 nan 0.000 0.409 87 I N 0.741 121.012 120.570 -0.498 0.000 2.127 87 I HA -0.295 4.160 4.170 0.476 0.000 0.241 87 I C 2.780 178.602 176.117 -0.492 0.000 1.075 87 I CA 1.460 62.524 61.300 -0.393 0.000 1.334 87 I CB -0.574 37.263 38.000 -0.273 0.000 1.040 87 I HN 0.143 nan 8.210 nan 0.000 0.405 88 A N 0.961 123.401 122.820 -0.633 0.000 1.892 88 A HA -0.220 4.385 4.320 0.476 0.000 0.218 88 A C 2.369 179.412 177.584 -0.901 0.000 1.188 88 A CA 1.652 53.042 52.037 -1.078 0.000 0.631 88 A CB -0.982 17.235 19.000 -1.306 0.000 0.822 88 A HN 0.407 nan 8.150 nan 0.000 0.447 89 L N -0.948 119.809 121.223 -0.777 0.000 2.012 89 L HA -0.188 4.438 4.340 0.476 0.000 0.210 89 L C 2.985 179.588 176.870 -0.444 0.000 1.073 89 L CA 1.681 56.149 54.840 -0.620 0.000 0.748 89 L CB -0.422 41.136 42.059 -0.835 0.000 0.891 89 L HN 0.535 nan 8.230 nan 0.000 0.431 90 S N -0.738 114.673 115.700 -0.483 0.000 2.351 90 S HA -0.219 4.536 4.470 0.476 0.000 0.220 90 S C 1.934 176.282 174.600 -0.420 0.000 1.035 90 S CA 1.708 59.549 58.200 -0.598 0.000 1.031 90 S CB -0.314 62.509 63.200 -0.628 0.000 0.928 90 S HN 0.308 nan 8.310 nan 0.000 0.433 91 V N 1.182 120.883 119.914 -0.355 0.000 2.407 91 V HA -0.119 4.286 4.120 0.476 0.000 0.248 91 V C 2.103 178.063 176.094 -0.223 0.000 1.055 91 V CA 2.665 64.827 62.300 -0.231 0.000 1.049 91 V CB -1.148 30.589 31.823 -0.143 0.000 0.662 91 V HN 0.660 nan 8.190 nan 0.000 0.455 92 T N 0.606 114.944 114.554 -0.360 0.000 2.612 92 T HA -0.126 4.509 4.350 0.476 0.000 0.251 92 T C 2.031 176.647 174.700 -0.140 0.000 1.090 92 T CA 2.127 64.046 62.100 -0.302 0.000 1.198 92 T CB -0.630 68.004 68.868 -0.391 0.000 0.878 92 T HN 0.786 nan 8.240 nan 0.000 0.401 93 S N 2.400 118.012 115.700 -0.148 0.000 2.363 93 S HA -0.048 4.708 4.470 0.476 0.000 0.218 93 S C 1.478 176.038 174.600 -0.068 0.000 1.035 93 S CA 0.639 58.797 58.200 -0.069 0.000 1.043 93 S CB -0.390 62.788 63.200 -0.036 0.000 0.986 93 S HN 0.331 nan 8.310 nan 0.000 0.423 94 R N 0.951 121.370 120.500 -0.134 0.000 2.650 94 R HA 0.562 5.188 4.340 0.476 0.000 0.232 94 R C 0.499 176.711 176.300 -0.146 0.000 1.247 94 R CA 0.365 56.375 56.100 -0.151 0.000 1.061 94 R CB -0.675 29.458 30.300 -0.279 0.000 1.279 94 R HN 0.745 nan 8.270 nan 0.000 0.549 95 G N 0.919 109.628 108.800 -0.151 0.000 2.777 95 G HA2 -0.198 4.048 3.960 0.476 0.000 0.686 95 G HA3 -0.198 4.048 3.960 0.476 0.000 0.686 95 G C -1.015 173.861 174.900 -0.040 0.000 1.177 95 G CA -0.735 44.301 45.100 -0.108 0.000 0.775 95 G HN 0.349 nan 8.290 nan 0.000 0.613 96 K N 0.716 121.100 120.400 -0.027 0.000 2.138 96 K HA 0.418 5.023 4.320 0.476 0.000 0.251 96 K C 1.652 178.275 176.600 0.037 0.000 1.015 96 K CA -0.501 55.787 56.287 0.002 0.000 0.917 96 K CB 0.941 33.438 32.500 -0.006 0.000 1.021 96 K HN 0.460 nan 8.250 nan 0.000 0.485 97 L N 2.474 123.724 121.223 0.045 0.000 2.079 97 L HA -0.205 4.421 4.340 0.476 0.000 0.210 97 L C 1.984 178.904 176.870 0.084 0.000 1.081 97 L CA 1.842 56.725 54.840 0.072 0.000 0.752 97 L CB -0.562 41.528 42.059 0.051 0.000 0.896 97 L HN 0.783 nan 8.230 nan 0.000 0.433 98 E N -1.451 118.782 120.200 0.055 0.000 2.333 98 E HA -0.263 4.373 4.350 0.476 0.000 0.198 98 E C 1.759 178.401 176.600 0.071 0.000 1.007 98 E CA 1.300 57.732 56.400 0.054 0.000 0.845 98 E CB -0.365 29.351 29.700 0.027 0.000 0.766 98 E HN 0.720 nan 8.360 nan 0.000 0.507 99 Q N 0.987 120.833 119.800 0.077 0.000 2.107 99 Q HA 0.040 4.666 4.340 0.476 0.000 0.195 99 Q C 1.975 178.083 176.000 0.179 0.000 0.964 99 Q CA 0.637 56.494 55.803 0.090 0.000 0.833 99 Q CB 0.002 28.767 28.738 0.045 0.000 0.910 99 Q HN 0.165 nan 8.270 nan 0.000 0.465 100 K N 0.899 121.428 120.400 0.215 0.000 2.281 100 K HA -0.122 4.483 4.320 0.476 0.000 0.203 100 K C 1.988 178.823 176.600 0.392 0.000 1.046 100 K CA 0.856 57.372 56.287 0.382 0.000 0.938 100 K CB -0.120 32.585 32.500 0.342 0.000 0.737 100 K HN 0.189 nan 8.250 nan 0.000 0.458 101 L N 1.022 122.411 121.223 0.276 0.000 2.044 101 L HA -0.162 4.463 4.340 0.476 0.000 0.205 101 L C 2.659 179.677 176.870 0.247 0.000 1.075 101 L CA 1.031 56.054 54.840 0.305 0.000 0.747 101 L CB -0.542 41.668 42.059 0.252 0.000 0.903 101 L HN 0.138 nan 8.230 nan 0.000 0.435 102 K N 0.377 120.887 120.400 0.183 0.000 1.991 102 K HA -0.283 4.323 4.320 0.476 0.000 0.212 102 K C 2.154 178.837 176.600 0.139 0.000 1.049 102 K CA 2.260 58.621 56.287 0.124 0.000 0.932 102 K CB -0.652 31.910 32.500 0.102 0.000 0.717 102 K HN 0.350 nan 8.250 nan 0.000 0.441 103 W N 1.550 122.885 121.300 0.058 0.000 2.318 103 W HA -0.250 4.702 4.660 0.487 0.000 0.313 103 W C 2.044 178.550 176.519 -0.021 0.000 1.221 103 W CA 2.872 60.216 57.345 -0.002 0.000 1.266 103 W CB -0.836 28.662 29.460 0.063 0.000 1.150 103 W HN 0.232 nan 8.180 nan 0.000 0.496 104 A N -0.019 122.479 122.820 -0.537 0.000 1.883 104 A HA -0.216 4.390 4.320 0.476 0.000 0.217 104 A C 2.106 179.433 177.584 -0.428 0.000 1.186 104 A CA 1.763 53.385 52.037 -0.692 0.000 0.624 104 A CB -1.614 17.332 19.000 -0.090 0.000 0.822 104 A HN 0.517 nan 8.150 nan 0.000 0.444 105 F N 1.936 121.605 119.950 -0.469 0.000 2.095 105 F HA -0.231 4.565 4.527 0.448 0.000 0.298 105 F C 2.841 178.410 175.800 -0.385 0.000 1.104 105 F CA 2.226 59.850 58.000 -0.627 0.000 1.232 105 F CB -0.261 38.393 39.000 -0.576 0.000 0.987 105 F HN 0.338 nan 8.300 nan 0.000 0.475 106 S N -0.048 115.578 115.700 -0.124 0.000 2.399 106 S HA -0.303 4.453 4.470 0.476 0.000 0.231 106 S C 1.957 176.366 174.600 -0.317 0.000 1.022 106 S CA 1.301 59.407 58.200 -0.156 0.000 0.983 106 S CB -0.829 62.325 63.200 -0.076 0.000 0.803 106 S HN 0.529 nan 8.310 nan 0.000 0.480 107 M N 0.817 120.117 119.600 -0.500 0.000 2.117 107 M HA -0.012 4.753 4.480 0.476 0.000 0.262 107 M C 1.615 177.569 176.300 -0.578 0.000 1.065 107 M CA 1.634 56.572 55.300 -0.603 0.000 1.114 107 M CB -0.588 31.465 32.600 -0.911 0.000 1.361 107 M HN 0.358 nan 8.290 nan 0.000 0.408 108 Y N -0.863 119.155 120.300 -0.470 0.000 2.269 108 Y HA 0.022 4.853 4.550 0.468 0.000 0.294 108 Y C 0.947 176.590 175.900 -0.428 0.000 1.120 108 Y CA 0.840 58.681 58.100 -0.431 0.000 1.159 108 Y CB -0.617 37.562 38.460 -0.468 0.000 1.024 108 Y HN 0.129 nan 8.280 nan 0.000 0.532 109 D N 1.177 121.331 120.400 -0.410 0.000 2.540 109 D HA -0.009 4.917 4.640 0.476 0.000 0.237 109 D C 1.120 177.315 176.300 -0.176 0.000 1.181 109 D CA 0.310 54.111 54.000 -0.332 0.000 1.119 109 D CB -0.273 40.288 40.800 -0.397 0.000 1.119 109 D HN 0.241 nan 8.370 nan 0.000 0.498 110 L N 1.433 122.576 121.223 -0.134 0.000 2.042 110 L HA -0.190 4.435 4.340 0.476 0.000 0.210 110 L C 1.586 178.432 176.870 -0.040 0.000 1.076 110 L CA 1.411 56.200 54.840 -0.086 0.000 0.749 110 L CB -0.402 41.619 42.059 -0.064 0.000 0.893 110 L HN 0.337 nan 8.230 nan 0.000 0.432 111 D N -0.857 119.526 120.400 -0.028 0.000 2.328 111 D HA 0.083 5.008 4.640 0.476 0.000 0.221 111 D C 1.425 177.720 176.300 -0.008 0.000 1.072 111 D CA 0.491 54.487 54.000 -0.007 0.000 0.850 111 D CB -0.096 40.709 40.800 0.007 0.000 0.922 111 D HN 0.242 nan 8.370 nan 0.000 0.516 112 G N 2.076 110.863 108.800 -0.021 0.000 2.244 112 G HA2 -0.436 3.810 3.960 0.476 0.000 0.274 112 G HA3 -0.436 3.810 3.960 0.476 0.000 0.274 112 G C 0.961 175.861 174.900 -0.000 0.000 1.002 112 G CA 0.705 45.800 45.100 -0.008 0.000 0.740 112 G HN 0.607 nan 8.290 nan 0.000 0.516 113 N N 0.479 119.182 118.700 0.005 0.000 2.571 113 N HA 0.223 5.248 4.740 0.476 0.000 0.189 113 N C 1.684 177.154 175.510 -0.067 0.000 1.154 113 N CA 1.182 54.232 53.050 0.000 0.000 0.907 113 N CB -0.468 38.049 38.487 0.049 0.000 0.977 113 N HN 1.614 nan 8.380 nan 0.000 0.449 114 G N -1.139 107.639 108.800 -0.038 0.000 2.176 114 G HA2 -0.259 3.986 3.960 0.476 0.000 0.253 114 G HA3 -0.259 3.986 3.960 0.476 0.000 0.253 114 G C -0.609 174.192 174.900 -0.164 0.000 0.979 114 G CA 0.435 45.469 45.100 -0.110 0.000 0.641 114 G HN 0.405 nan 8.290 nan 0.000 0.530 115 Y N -0.704 119.691 120.300 0.158 0.000 2.545 115 Y HA 0.700 5.270 4.550 0.032 0.000 0.348 115 Y C 0.331 176.217 175.900 -0.023 0.000 1.002 115 Y CA -1.689 56.483 58.100 0.120 0.000 1.039 115 Y CB 1.533 40.041 38.460 0.080 0.000 1.271 115 Y HN 0.073 nan 8.280 nan 0.000 0.467 116 I N 2.810 123.467 120.570 0.145 0.000 2.371 116 I HA 0.265 4.721 4.170 0.476 0.000 0.282 116 I C -0.050 176.188 176.117 0.202 0.000 1.031 116 I CA -0.586 60.709 61.300 -0.008 0.000 1.180 116 I CB 0.791 38.650 38.000 -0.236 0.000 1.336 116 I HN 0.602 nan 8.210 nan 0.000 0.467 117 S N 4.846 120.634 115.700 0.148 0.000 2.600 117 S HA 0.259 5.015 4.470 0.476 0.000 0.265 117 S C 1.046 175.679 174.600 0.056 0.000 1.325 117 S CA -0.582 57.687 58.200 0.115 0.000 1.002 117 S CB 1.544 64.757 63.200 0.021 0.000 0.921 117 S HN 0.574 nan 8.310 nan 0.000 0.554 118 K N 0.801 121.018 120.400 -0.306 0.000 2.063 118 K HA -0.132 4.473 4.320 0.476 0.000 0.208 118 K C 2.439 178.883 176.600 -0.260 0.000 1.048 118 K CA 1.386 57.272 56.287 -0.668 0.000 0.928 118 K CB -0.744 31.338 32.500 -0.696 0.000 0.713 118 K HN 0.746 nan 8.250 nan 0.000 0.442 119 A N 1.670 124.397 122.820 -0.155 0.000 1.877 119 A HA -0.230 4.376 4.320 0.476 0.000 0.216 119 A C 1.918 179.478 177.584 -0.040 0.000 1.186 119 A CA 1.623 53.608 52.037 -0.086 0.000 0.620 119 A CB -0.416 18.547 19.000 -0.062 0.000 0.822 119 A HN 0.319 nan 8.150 nan 0.000 0.443 120 E N -1.070 119.120 120.200 -0.016 0.000 2.051 120 E HA -0.214 4.421 4.350 0.476 0.000 0.192 120 E C 2.075 178.705 176.600 0.051 0.000 0.991 120 E CA 1.464 57.866 56.400 0.003 0.000 0.799 120 E CB -0.265 29.432 29.700 -0.006 0.000 0.748 120 E HN 0.723 nan 8.360 nan 0.000 0.449 121 M N 0.717 120.371 119.600 0.089 0.000 2.159 121 M HA -0.149 4.616 4.480 0.476 0.000 0.263 121 M C 2.214 178.578 176.300 0.107 0.000 1.063 121 M CA 0.980 56.372 55.300 0.154 0.000 1.110 121 M CB 0.074 32.761 32.600 0.145 0.000 1.374 121 M HN 0.131 nan 8.290 nan 0.000 0.411 122 L N 0.779 122.010 121.223 0.013 0.000 2.017 122 L HA -0.212 4.413 4.340 0.476 0.000 0.208 122 L C 2.278 179.140 176.870 -0.013 0.000 1.073 122 L CA 2.213 57.033 54.840 -0.033 0.000 0.745 122 L CB -0.803 41.210 42.059 -0.076 0.000 0.894 122 L HN 0.445 nan 8.230 nan 0.000 0.432 123 E N -0.715 119.488 120.200 0.004 0.000 2.118 123 E HA -0.238 4.397 4.350 0.476 0.000 0.195 123 E C 2.123 178.751 176.600 0.047 0.000 0.992 123 E CA 1.296 57.710 56.400 0.024 0.000 0.804 123 E CB 0.010 29.724 29.700 0.024 0.000 0.741 123 E HN 0.474 nan 8.360 nan 0.000 0.458 124 I N 0.626 121.216 120.570 0.034 0.000 2.286 124 I HA -0.185 4.270 4.170 0.476 0.000 0.245 124 I C 2.433 178.621 176.117 0.118 0.000 1.104 124 I CA 0.687 62.010 61.300 0.038 0.000 1.397 124 I CB -0.889 37.086 38.000 -0.041 0.000 1.072 124 I HN 0.081 nan 8.210 nan 0.000 0.417 125 V N 0.646 120.627 119.914 0.112 0.000 2.490 125 V HA -0.274 4.131 4.120 0.476 0.000 0.250 125 V C 2.504 178.573 176.094 -0.041 0.000 1.061 125 V CA 1.461 63.791 62.300 0.051 0.000 1.064 125 V CB -0.733 31.067 31.823 -0.039 0.000 0.670 125 V HN 0.471 nan 8.190 nan 0.000 0.461 126 Q N -0.168 119.609 119.800 -0.038 0.000 2.020 126 Q HA -0.165 4.461 4.340 0.476 0.000 0.202 126 Q C 2.493 178.540 176.000 0.079 0.000 0.982 126 Q CA 1.799 57.591 55.803 -0.019 0.000 0.838 126 Q CB -0.438 28.298 28.738 -0.002 0.000 0.899 126 Q HN 0.656 nan 8.270 nan 0.000 0.423 127 A N 0.838 123.733 122.820 0.125 0.000 1.940 127 A HA -0.199 4.406 4.320 0.476 0.000 0.219 127 A C 2.002 179.626 177.584 0.066 0.000 1.176 127 A CA 1.289 53.432 52.037 0.176 0.000 0.631 127 A CB -0.702 18.511 19.000 0.355 0.000 0.814 127 A HN 0.340 nan 8.150 nan 0.000 0.446 128 I N -2.282 118.298 120.570 0.016 0.000 2.252 128 I HA -0.223 4.233 4.170 0.476 0.000 0.245 128 I C 2.148 178.251 176.117 -0.023 0.000 1.102 128 I CA 1.132 62.331 61.300 -0.167 0.000 1.385 128 I CB -0.378 37.589 38.000 -0.055 0.000 1.064 128 I HN 0.327 nan 8.210 nan 0.000 0.414 129 Y N 1.483 121.716 120.300 -0.111 0.000 2.421 129 Y HA -0.112 4.726 4.550 0.479 0.000 0.292 129 Y C 2.143 177.988 175.900 -0.091 0.000 1.136 129 Y CA 0.838 58.887 58.100 -0.085 0.000 1.255 129 Y CB -0.520 37.920 38.460 -0.034 0.000 0.991 129 Y HN 0.123 nan 8.280 nan 0.000 0.552 130 K N -0.632 119.801 120.400 0.054 0.000 2.487 130 K HA 0.047 4.653 4.320 0.476 0.000 0.192 130 K C 1.143 177.695 176.600 -0.081 0.000 1.027 130 K CA 0.633 56.928 56.287 0.013 0.000 1.054 130 K CB -0.012 32.516 32.500 0.047 0.000 0.824 130 K HN 0.356 nan 8.250 nan 0.000 0.510 131 M N 0.347 119.804 119.600 -0.239 0.000 2.333 131 M HA 0.118 4.884 4.480 0.476 0.000 0.257 131 M C -0.206 175.778 176.300 -0.526 0.000 1.078 131 M CA 0.012 54.983 55.300 -0.547 0.000 1.005 131 M CB 1.388 33.344 32.600 -1.074 0.000 1.444 131 M HN -0.138 nan 8.290 nan 0.000 0.496 132 V N 0.976 120.716 119.914 -0.290 0.000 2.752 132 V HA 0.520 4.926 4.120 0.476 0.000 0.302 132 V C -1.370 174.624 176.094 -0.166 0.000 1.133 132 V CA -0.427 61.749 62.300 -0.206 0.000 0.919 132 V CB 2.179 33.862 31.823 -0.233 0.000 1.026 132 V HN 0.274 nan 8.190 nan 0.000 0.429 133 S N 3.861 119.504 115.700 -0.094 0.000 2.640 133 S HA 0.807 5.563 4.470 0.476 0.000 0.320 133 S C -0.463 174.098 174.600 -0.065 0.000 1.097 133 S CA -0.465 57.692 58.200 -0.071 0.000 1.092 133 S CB 1.422 64.609 63.200 -0.022 0.000 0.988 133 S HN 0.969 nan 8.310 nan 0.000 0.470 134 S N 2.194 117.843 115.700 -0.086 0.000 2.777 134 S HA 0.126 4.881 4.470 0.476 0.000 0.140 134 S C 0.891 175.459 174.600 -0.054 0.000 1.233 134 S CA -0.453 57.710 58.200 -0.063 0.000 1.157 134 S CB 0.468 63.627 63.200 -0.068 0.000 1.600 134 S HN 0.883 nan 8.310 nan 0.000 0.432 135 V N -0.507 119.391 119.914 -0.027 0.000 2.548 135 V HA 0.036 4.442 4.120 0.476 0.000 0.249 135 V C 1.581 177.674 176.094 -0.001 0.000 1.055 135 V CA 1.084 63.381 62.300 -0.005 0.000 1.065 135 V CB -0.547 31.283 31.823 0.011 0.000 0.681 135 V HN 0.638 nan 8.190 nan 0.000 0.462 136 M N -0.516 119.081 119.600 -0.005 0.000 2.428 136 M HA 0.277 5.043 4.480 0.476 0.000 0.239 136 M C 1.708 178.004 176.300 -0.006 0.000 1.121 136 M CA 0.651 55.949 55.300 -0.002 0.000 1.019 136 M CB -0.113 32.485 32.600 -0.002 0.000 1.485 136 M HN 0.346 nan 8.290 nan 0.000 0.484 137 K N 0.507 120.899 120.400 -0.013 0.000 2.350 137 K HA 0.315 4.920 4.320 0.476 0.000 0.196 137 K C 0.487 177.077 176.600 -0.018 0.000 1.084 137 K CA 0.411 56.688 56.287 -0.016 0.000 0.967 137 K CB 0.652 33.138 32.500 -0.024 0.000 0.950 137 K HN 0.291 nan 8.250 nan 0.000 0.512 138 M N 1.718 121.303 119.600 -0.024 0.000 2.274 138 M HA 0.170 4.936 4.480 0.476 0.000 0.344 138 M C -1.670 174.635 176.300 0.007 0.000 1.161 138 M CA -1.668 53.621 55.300 -0.018 0.000 1.126 138 M CB 0.690 33.264 32.600 -0.043 0.000 1.522 138 M HN -0.238 nan 8.290 nan 0.000 0.461 139 P HA -0.229 nan 4.420 nan 0.000 0.228 139 P C -0.070 177.247 177.300 0.029 0.000 1.143 139 P CA 1.122 64.236 63.100 0.024 0.000 0.771 139 P CB -0.196 31.522 31.700 0.030 0.000 0.764 140 E N -0.840 119.380 120.200 0.034 0.000 2.551 140 E HA -0.299 4.336 4.350 0.476 0.000 0.251 140 E C -0.529 176.093 176.600 0.036 0.000 1.210 140 E CA 1.165 57.587 56.400 0.036 0.000 0.725 140 E CB -1.127 28.588 29.700 0.025 0.000 1.290 140 E HN 0.536 nan 8.360 nan 0.000 0.413 141 D N -2.148 118.278 120.400 0.043 0.000 2.490 141 D HA 0.097 5.023 4.640 0.476 0.000 0.246 141 D C 0.545 176.880 176.300 0.058 0.000 1.196 141 D CA -0.256 53.767 54.000 0.040 0.000 0.812 141 D CB 0.315 41.134 40.800 0.031 0.000 1.191 141 D HN 0.241 nan 8.370 nan 0.000 0.531 142 E N 0.392 120.641 120.200 0.082 0.000 2.758 142 E HA 0.066 4.702 4.350 0.476 0.000 0.215 142 E C 0.813 177.539 176.600 0.210 0.000 0.985 142 E CA 0.095 56.580 56.400 0.141 0.000 1.102 142 E CB 0.802 30.588 29.700 0.144 0.000 1.042 142 E HN 0.213 nan 8.360 nan 0.000 0.480 143 S N 0.022 115.807 115.700 0.142 0.000 2.469 143 S HA -0.072 4.683 4.470 0.476 0.000 0.238 143 S C 1.035 175.775 174.600 0.234 0.000 0.998 143 S CA 0.591 58.881 58.200 0.150 0.000 0.957 143 S CB 0.065 63.313 63.200 0.080 0.000 0.764 143 S HN 0.123 nan 8.310 nan 0.000 0.514 144 T N 1.312 115.982 114.554 0.193 0.000 2.933 144 T HA 0.432 5.067 4.350 0.476 0.000 0.305 144 T C -2.424 172.167 174.700 -0.181 0.000 1.092 144 T CA -1.811 60.336 62.100 0.078 0.000 1.008 144 T CB 1.929 70.811 68.868 0.025 0.000 1.102 144 T HN -0.200 nan 8.240 nan 0.000 0.469 145 P HA -0.166 nan 4.420 nan 0.000 0.217 145 P C 0.808 177.950 177.300 -0.263 0.000 1.151 145 P CA 1.481 64.218 63.100 -0.606 0.000 0.849 145 P CB 0.375 31.778 31.700 -0.495 0.000 0.787 146 E N -0.007 120.095 120.200 -0.163 0.000 2.051 146 E HA -0.145 4.491 4.350 0.476 0.000 0.192 146 E C 2.194 178.750 176.600 -0.074 0.000 0.991 146 E CA 1.162 57.499 56.400 -0.104 0.000 0.799 146 E CB -0.520 29.136 29.700 -0.075 0.000 0.748 146 E HN 0.164 nan 8.360 nan 0.000 0.449 147 K N 0.329 120.698 120.400 -0.051 0.000 2.026 147 K HA -0.097 4.509 4.320 0.476 0.000 0.208 147 K C 2.242 178.841 176.600 -0.002 0.000 1.048 147 K CA 1.034 57.313 56.287 -0.013 0.000 0.929 147 K CB -0.271 32.238 32.500 0.015 0.000 0.713 147 K HN -0.066 nan 8.250 nan 0.000 0.439 148 R N 0.892 121.386 120.500 -0.011 0.000 2.096 148 R HA -0.111 4.515 4.340 0.476 0.000 0.240 148 R C 2.160 178.475 176.300 0.025 0.000 1.139 148 R CA 2.316 58.430 56.100 0.023 0.000 0.952 148 R CB -0.871 29.430 30.300 0.002 0.000 0.854 148 R HN 0.179 nan 8.270 nan 0.000 0.436 149 T N 1.063 115.612 114.554 -0.009 0.000 2.674 149 T HA -0.099 4.536 4.350 0.476 0.000 0.265 149 T C 1.449 176.200 174.700 0.084 0.000 1.039 149 T CA 1.430 63.552 62.100 0.037 0.000 1.150 149 T CB -0.257 68.580 68.868 -0.052 0.000 0.864 149 T HN 0.268 nan 8.240 nan 0.000 0.427 150 E N 1.214 121.420 120.200 0.009 0.000 2.097 150 E HA -0.158 4.477 4.350 0.476 0.000 0.196 150 E C 2.133 178.776 176.600 0.070 0.000 1.000 150 E CA 1.101 57.513 56.400 0.020 0.000 0.804 150 E CB -0.317 29.375 29.700 -0.014 0.000 0.740 150 E HN 0.511 nan 8.360 nan 0.000 0.454 151 K N 0.448 120.882 120.400 0.056 0.000 2.026 151 K HA -0.143 4.462 4.320 0.476 0.000 0.208 151 K C 2.107 178.742 176.600 0.059 0.000 1.048 151 K CA 1.016 57.333 56.287 0.050 0.000 0.929 151 K CB -0.015 32.510 32.500 0.042 0.000 0.713 151 K HN -0.025 nan 8.250 nan 0.000 0.439 152 I N 0.857 121.474 120.570 0.079 0.000 2.142 152 I HA -0.242 4.214 4.170 0.476 0.000 0.240 152 I C 2.235 178.369 176.117 0.029 0.000 1.078 152 I CA 1.465 62.788 61.300 0.039 0.000 1.343 152 I CB -1.245 36.775 38.000 0.033 0.000 1.046 152 I HN 0.118 nan 8.210 nan 0.000 0.405 153 F N 1.034 120.956 119.950 -0.048 0.000 2.269 153 F HA -0.202 4.591 4.527 0.443 0.000 0.301 153 F C 2.661 178.443 175.800 -0.030 0.000 1.082 153 F CA 1.270 59.246 58.000 -0.040 0.000 1.360 153 F CB -0.527 38.446 39.000 -0.044 0.000 1.041 153 F HN 0.044 nan 8.300 nan 0.000 0.512 154 R N 0.568 121.149 120.500 0.135 0.000 2.075 154 R HA -0.121 4.504 4.340 0.476 0.000 0.232 154 R C 1.981 178.295 176.300 0.024 0.000 1.126 154 R CA 1.614 57.755 56.100 0.068 0.000 0.963 154 R CB -0.540 29.789 30.300 0.048 0.000 0.858 154 R HN 0.321 nan 8.270 nan 0.000 0.435 155 Q N -0.494 119.307 119.800 0.002 0.000 1.990 155 Q HA -0.062 4.564 4.340 0.476 0.000 0.200 155 Q C 0.945 176.915 176.000 -0.050 0.000 0.980 155 Q CA 1.600 57.387 55.803 -0.027 0.000 0.832 155 Q CB -0.107 28.607 28.738 -0.040 0.000 0.897 155 Q HN 0.328 nan 8.270 nan 0.000 0.427 156 M N -0.118 119.428 119.600 -0.090 0.000 2.088 156 M HA 0.094 4.860 4.480 0.476 0.000 0.197 156 M C 0.036 176.273 176.300 -0.105 0.000 1.105 156 M CA -0.406 54.822 55.300 -0.121 0.000 1.275 156 M CB 0.273 32.755 32.600 -0.196 0.000 1.111 156 M HN 0.014 nan 8.290 nan 0.000 0.664 157 D N 0.758 121.082 120.400 -0.127 0.000 2.746 157 D HA -0.131 4.795 4.640 0.476 0.000 0.241 157 D C 0.761 177.053 176.300 -0.013 0.000 1.140 157 D CA 0.877 54.837 54.000 -0.066 0.000 0.707 157 D CB -0.699 40.092 40.800 -0.014 0.000 1.034 157 D HN 0.839 nan 8.370 nan 0.000 0.423 158 T N -1.831 112.713 114.554 -0.017 0.000 2.833 158 T HA -0.245 4.391 4.350 0.476 0.000 0.269 158 T C 1.529 176.230 174.700 0.001 0.000 1.054 158 T CA 1.393 63.489 62.100 -0.007 0.000 1.135 158 T CB -0.225 68.637 68.868 -0.009 0.000 0.869 158 T HN 0.462 nan 8.240 nan 0.000 0.466 159 N N 1.706 120.408 118.700 0.003 0.000 2.383 159 N HA -0.049 4.976 4.740 0.476 0.000 0.192 159 N C -0.089 175.423 175.510 0.003 0.000 1.141 159 N CA -0.099 52.952 53.050 0.002 0.000 0.851 159 N CB -0.595 37.892 38.487 0.000 0.000 0.976 159 N HN 0.496 nan 8.380 nan 0.000 0.465 160 R N 0.934 121.442 120.500 0.013 0.000 3.079 160 R HA -0.130 4.496 4.340 0.476 0.000 0.254 160 R C -0.897 175.410 176.300 0.011 0.000 0.900 160 R CA 1.015 57.129 56.100 0.022 0.000 0.641 160 R CB -1.613 28.695 30.300 0.014 0.000 1.307 160 R HN 0.565 nan 8.270 nan 0.000 0.477 161 D N -0.777 119.631 120.400 0.012 0.000 2.582 161 D HA 0.135 5.060 4.640 0.476 0.000 0.246 161 D C 0.966 177.261 176.300 -0.009 0.000 1.334 161 D CA 0.288 54.276 54.000 -0.020 0.000 0.805 161 D CB 0.323 41.086 40.800 -0.063 0.000 1.087 161 D HN 0.454 nan 8.370 nan 0.000 0.499 162 G N 0.967 109.803 108.800 0.061 0.000 2.258 162 G HA2 -0.317 3.929 3.960 0.476 0.000 0.274 162 G HA3 -0.317 3.929 3.960 0.476 0.000 0.274 162 G C -0.069 174.939 174.900 0.180 0.000 1.021 162 G CA 0.562 45.716 45.100 0.089 0.000 0.798 162 G HN 0.476 nan 8.290 nan 0.000 0.507 163 K N -1.030 119.486 120.400 0.193 0.000 2.535 163 K HA 0.474 5.080 4.320 0.476 0.000 0.251 163 K C -1.061 175.587 176.600 0.079 0.000 0.942 163 K CA -1.087 55.281 56.287 0.135 0.000 0.798 163 K CB 1.807 34.190 32.500 -0.196 0.000 1.267 163 K HN 0.001 nan 8.250 nan 0.000 0.434 164 L N 2.916 124.181 121.223 0.070 0.000 2.260 164 L HA 0.214 4.839 4.340 0.476 0.000 0.289 164 L C 0.569 177.621 176.870 0.303 0.000 1.057 164 L CA 0.299 55.148 54.840 0.014 0.000 0.811 164 L CB 0.993 42.930 42.059 -0.203 0.000 1.184 164 L HN 0.727 nan 8.230 nan 0.000 0.429 165 S N 2.978 118.861 115.700 0.304 0.000 2.661 165 S HA 0.218 4.973 4.470 0.476 0.000 0.265 165 S C 1.053 175.800 174.600 0.244 0.000 1.225 165 S CA -0.561 57.864 58.200 0.375 0.000 0.986 165 S CB 0.606 63.978 63.200 0.287 0.000 1.008 165 S HN 0.497 nan 8.310 nan 0.000 0.565 166 L N 0.849 122.051 121.223 -0.035 0.000 2.056 166 L HA 0.084 4.709 4.340 0.476 0.000 0.207 166 L C 2.302 179.126 176.870 -0.076 0.000 1.078 166 L CA 1.913 56.546 54.840 -0.345 0.000 0.749 166 L CB -1.431 40.320 42.059 -0.514 0.000 0.901 166 L HN 0.862 nan 8.230 nan 0.000 0.433 167 E N -0.686 119.504 120.200 -0.017 0.000 2.112 167 E HA -0.149 4.487 4.350 0.476 0.000 0.190 167 E C 2.032 178.657 176.600 0.042 0.000 0.979 167 E CA 1.085 57.490 56.400 0.008 0.000 0.814 167 E CB -0.110 29.589 29.700 -0.001 0.000 0.762 167 E HN 0.529 nan 8.360 nan 0.000 0.460 168 E N 0.140 120.382 120.200 0.069 0.000 2.077 168 E HA -0.195 4.440 4.350 0.476 0.000 0.193 168 E C 1.749 178.383 176.600 0.057 0.000 0.989 168 E CA 0.950 57.379 56.400 0.047 0.000 0.800 168 E CB -0.179 29.548 29.700 0.045 0.000 0.746 168 E HN 0.224 nan 8.360 nan 0.000 0.452 169 F N 1.189 121.136 119.950 -0.004 0.000 2.186 169 F HA -0.128 4.691 4.527 0.487 0.000 0.299 169 F C 1.947 177.749 175.800 0.003 0.000 1.090 169 F CA 1.158 59.165 58.000 0.012 0.000 1.307 169 F CB 0.040 39.150 39.000 0.184 0.000 1.019 169 F HN -0.090 nan 8.300 nan 0.000 0.489 170 I N -0.002 120.645 120.570 0.128 0.000 2.202 170 I HA -0.257 4.198 4.170 0.476 0.000 0.242 170 I C 2.672 178.744 176.117 -0.076 0.000 1.091 170 I CA 1.330 62.644 61.300 0.022 0.000 1.368 170 I CB -0.528 37.503 38.000 0.053 0.000 1.058 170 I HN 0.071 nan 8.210 nan 0.000 0.410 171 R N 1.117 121.584 120.500 -0.055 0.000 2.081 171 R HA -0.146 4.480 4.340 0.476 0.000 0.235 171 R C 2.281 178.518 176.300 -0.106 0.000 1.131 171 R CA 1.739 57.801 56.100 -0.064 0.000 0.960 171 R CB -0.501 29.774 30.300 -0.041 0.000 0.856 171 R HN 0.408 nan 8.270 nan 0.000 0.436 172 G N -0.307 108.401 108.800 -0.154 0.000 2.422 172 G HA2 -0.208 4.038 3.960 0.476 0.000 0.218 172 G HA3 -0.208 4.038 3.960 0.476 0.000 0.218 172 G C 1.465 176.213 174.900 -0.253 0.000 1.140 172 G CA 0.606 45.589 45.100 -0.195 0.000 0.775 172 G HN 0.465 nan 8.290 nan 0.000 0.545 173 A N 0.710 123.306 122.820 -0.374 0.000 1.969 173 A HA 0.069 4.674 4.320 0.476 0.000 0.218 173 A C 2.291 179.773 177.584 -0.169 0.000 1.169 173 A CA 1.567 53.390 52.037 -0.356 0.000 0.635 173 A CB -0.203 18.505 19.000 -0.486 0.000 0.810 173 A HN 0.323 nan 8.150 nan 0.000 0.445 174 K N -0.197 120.127 120.400 -0.127 0.000 2.155 174 K HA 0.005 4.611 4.320 0.476 0.000 0.203 174 K C 1.946 178.510 176.600 -0.060 0.000 1.052 174 K CA 1.310 57.555 56.287 -0.070 0.000 0.948 174 K CB -0.090 32.379 32.500 -0.051 0.000 0.728 174 K HN 0.404 nan 8.250 nan 0.000 0.448 175 S N 0.563 116.218 115.700 -0.075 0.000 2.470 175 S HA -0.068 4.688 4.470 0.476 0.000 0.225 175 S C 0.159 174.726 174.600 -0.056 0.000 1.006 175 S CA 0.546 58.712 58.200 -0.058 0.000 0.934 175 S CB 0.143 63.309 63.200 -0.058 0.000 0.778 175 S HN 0.259 nan 8.310 nan 0.000 0.517 176 D N 0.310 120.664 120.400 -0.077 0.000 2.411 176 D HA 0.214 5.140 4.640 0.476 0.000 0.239 176 D C -2.401 173.855 176.300 -0.072 0.000 1.307 176 D CA -1.495 52.468 54.000 -0.062 0.000 0.930 176 D CB 1.267 42.029 40.800 -0.062 0.000 1.395 176 D HN -0.071 nan 8.370 nan 0.000 0.536 177 P HA -0.065 nan 4.420 nan 0.000 0.239 177 P C 1.203 178.514 177.300 0.019 0.000 1.184 177 P CA 0.246 63.335 63.100 -0.017 0.000 0.760 177 P CB 0.549 32.254 31.700 0.009 0.000 0.884 178 S N 0.382 116.089 115.700 0.013 0.000 2.356 178 S HA -0.161 4.595 4.470 0.476 0.000 0.223 178 S C 1.786 176.432 174.600 0.078 0.000 1.032 178 S CA 0.741 58.969 58.200 0.046 0.000 1.005 178 S CB -0.877 62.343 63.200 0.034 0.000 0.867 178 S HN 0.016 nan 8.310 nan 0.000 0.449 179 I N 1.428 122.023 120.570 0.042 0.000 2.530 179 I HA -0.093 4.362 4.170 0.476 0.000 0.257 179 I C 1.838 178.090 176.117 0.224 0.000 1.179 179 I CA 1.051 62.411 61.300 0.100 0.000 1.440 179 I CB -0.228 37.748 38.000 -0.039 0.000 1.087 179 I HN 0.205 nan 8.210 nan 0.000 0.440 180 V N 0.055 120.065 119.914 0.160 0.000 2.341 180 V HA -0.100 4.306 4.120 0.476 0.000 0.240 180 V C 2.524 178.759 176.094 0.236 0.000 1.035 180 V CA 1.417 63.844 62.300 0.212 0.000 1.033 180 V CB -0.706 31.225 31.823 0.180 0.000 0.678 180 V HN 0.264 nan 8.190 nan 0.000 0.464 181 R N -0.249 120.368 120.500 0.195 0.000 2.127 181 R HA -0.173 4.452 4.340 0.476 0.000 0.238 181 R C 2.220 178.646 176.300 0.211 0.000 1.134 181 R CA 1.364 57.584 56.100 0.200 0.000 0.975 181 R CB -0.573 29.810 30.300 0.139 0.000 0.865 181 R HN 0.356 nan 8.270 nan 0.000 0.447 182 L N 1.205 122.546 121.223 0.196 0.000 2.043 182 L HA -0.195 4.430 4.340 0.476 0.000 0.212 182 L C 1.884 178.887 176.870 0.221 0.000 1.075 182 L CA 1.705 56.660 54.840 0.193 0.000 0.752 182 L CB -0.325 41.865 42.059 0.220 0.000 0.891 182 L HN 0.165 nan 8.230 nan 0.000 0.432 183 L N -0.979 120.407 121.223 0.271 0.000 2.083 183 L HA -0.172 4.453 4.340 0.476 0.000 0.209 183 L C 1.163 178.397 176.870 0.606 0.000 1.083 183 L CA 0.608 55.666 54.840 0.364 0.000 0.752 183 L CB -0.571 41.566 42.059 0.130 0.000 0.899 183 L HN 0.338 nan 8.230 nan 0.000 0.433 184 Q N 0.519 120.637 119.800 0.530 0.000 2.613 184 Q HA 0.141 4.767 4.340 0.476 0.000 0.228 184 Q C 0.067 176.295 176.000 0.379 0.000 1.318 184 Q CA -0.307 55.793 55.803 0.495 0.000 0.907 184 Q CB -0.043 28.912 28.738 0.362 0.000 1.593 184 Q HN 0.388 nan 8.270 nan 0.000 0.559 185 C N 0.000 119.596 119.300 0.494 0.000 2.653 185 C HA 0.000 4.745 4.460 0.476 0.000 0.325 185 C CA 0.000 59.283 59.018 0.442 0.000 1.963 185 C CB 0.000 27.996 27.740 0.427 0.000 2.134 185 C HN 0.000 nan 8.230 nan 0.000 0.568