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 3fih_1_D DATA FIRST_RESID 1 DATA SEQUENCE ARYLGPKLKL SRREGTDLFL KSGVRAIDTK CKIEQAPGQH GARKPRLSDY DATA SEQUENCE GVQLREKQKV RRIYGVLERQ FRNYYKEAAR LKGNTGENLL ALLEGRLDNV DATA SEQUENCE VYRMGFGATR AEARQLVSHK AIMVNGRVVN IASYQVSPND VVSIREKAKK DATA SEQUENCE QSRVKAALEL AEQREKPTWL EVDAGKMEGT FKRKPERSDL SADINEHLIV DATA SEQUENCE ELYSK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.628 177.584 0.074 0.000 1.274 1 A CA 0.000 52.071 52.037 0.057 0.000 0.836 1 A CB 0.000 19.043 19.000 0.072 0.000 0.831 2 R N -0.311 120.238 120.500 0.082 0.000 2.393 2 R HA 0.336 4.676 4.340 -0.000 0.000 0.244 2 R C 0.392 176.802 176.300 0.183 0.000 0.920 2 R CA 0.694 56.853 56.100 0.099 0.000 1.076 2 R CB -0.752 29.586 30.300 0.064 0.000 1.119 2 R HN 1.185 nan 8.270 nan 0.000 0.524 3 Y N 0.007 120.307 120.300 0.000 0.000 2.868 3 Y HA -0.416 4.134 4.550 -0.000 0.000 0.467 3 Y C 0.045 175.946 175.900 0.001 0.000 1.205 3 Y CA 1.615 59.714 58.100 -0.002 0.000 2.531 3 Y CB -1.133 37.323 38.460 -0.007 0.000 1.212 3 Y HN -0.036 nan 8.280 nan 0.000 0.623 4 L N -0.965 120.112 121.223 -0.244 0.000 4.609 4 L HA -0.127 4.213 4.340 -0.000 0.000 0.396 4 L C 0.514 177.134 176.870 -0.417 0.000 1.028 4 L CA 0.576 55.281 54.840 -0.225 0.000 1.232 4 L CB -2.208 39.783 42.059 -0.113 0.000 2.071 4 L HN 1.037 nan 8.230 nan 0.000 0.613 5 G N -0.136 108.084 108.800 -0.966 0.000 3.234 5 G HA2 0.725 4.684 3.960 -0.000 0.000 0.159 5 G HA3 0.725 4.684 3.960 -0.000 0.000 0.159 5 G C -2.642 172.003 174.900 -0.424 0.000 1.175 5 G CA -0.130 44.516 45.100 -0.757 0.000 0.900 5 G HN 0.005 nan 8.290 nan 0.000 0.621 6 P HA 0.368 nan 4.420 nan 0.000 0.220 6 P C -0.135 177.274 177.300 0.182 0.000 1.828 6 P CA -0.512 62.598 63.100 0.017 0.000 1.159 6 P CB 1.529 33.234 31.700 0.008 0.000 1.758 7 K N 1.410 121.951 120.400 0.236 0.000 1.976 7 K HA -0.212 4.108 4.320 -0.000 0.000 0.233 7 K C 1.902 178.563 176.600 0.102 0.000 1.032 7 K CA 1.832 58.248 56.287 0.215 0.000 1.032 7 K CB -1.315 31.275 32.500 0.150 0.000 0.733 7 K HN 0.212 nan 8.250 nan 0.000 0.448 8 L N 0.942 122.202 121.223 0.063 0.000 2.129 8 L HA -0.241 4.099 4.340 -0.000 0.000 0.212 8 L C 2.526 179.410 176.870 0.022 0.000 1.087 8 L CA 1.297 56.156 54.840 0.031 0.000 0.757 8 L CB -0.366 41.708 42.059 0.026 0.000 0.896 8 L HN 0.268 nan 8.230 nan 0.000 0.434 9 K N 0.346 120.768 120.400 0.037 0.000 2.152 9 K HA -0.196 4.124 4.320 -0.000 0.000 0.206 9 K C 2.031 178.639 176.600 0.015 0.000 1.048 9 K CA 1.149 57.452 56.287 0.027 0.000 0.933 9 K CB -0.066 32.456 32.500 0.038 0.000 0.721 9 K HN 0.322 nan 8.250 nan 0.000 0.447 10 L N 0.153 121.386 121.223 0.016 0.000 2.046 10 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 10 L C 2.354 179.198 176.870 -0.044 0.000 1.077 10 L CA 1.108 55.935 54.840 -0.021 0.000 0.747 10 L CB -0.561 41.465 42.059 -0.054 0.000 0.896 10 L HN 0.130 nan 8.230 nan 0.000 0.432 11 S N 0.056 115.730 115.700 -0.042 0.000 2.372 11 S HA -0.267 4.203 4.470 -0.000 0.000 0.227 11 S C 1.967 176.539 174.600 -0.047 0.000 1.044 11 S CA 1.595 59.763 58.200 -0.054 0.000 1.050 11 S CB -0.396 62.777 63.200 -0.046 0.000 0.901 11 S HN 0.386 nan 8.310 nan 0.000 0.447 12 R N 1.077 121.558 120.500 -0.033 0.000 2.159 12 R HA -0.221 4.119 4.340 -0.000 0.000 0.252 12 R C 2.173 178.451 176.300 -0.036 0.000 1.144 12 R CA 2.059 58.141 56.100 -0.030 0.000 0.961 12 R CB -0.382 29.904 30.300 -0.023 0.000 0.877 12 R HN 0.586 nan 8.270 nan 0.000 0.444 13 R N -0.434 120.043 120.500 -0.039 0.000 2.476 13 R HA 0.183 4.523 4.340 -0.000 0.000 0.276 13 R C 1.400 177.670 176.300 -0.050 0.000 0.941 13 R CA 0.130 56.206 56.100 -0.041 0.000 1.088 13 R CB 0.169 30.447 30.300 -0.036 0.000 1.216 13 R HN 0.196 nan 8.270 nan 0.000 0.533 14 E N 1.435 121.599 120.200 -0.060 0.000 2.112 14 E HA -0.028 4.322 4.350 -0.000 0.000 0.190 14 E C 0.999 177.557 176.600 -0.070 0.000 0.979 14 E CA 1.295 57.650 56.400 -0.075 0.000 0.814 14 E CB -0.060 29.585 29.700 -0.092 0.000 0.762 14 E HN 0.474 nan 8.360 nan 0.000 0.460 15 G N 0.508 109.271 108.800 -0.061 0.000 2.179 15 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.260 15 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.260 15 G C 0.387 175.250 174.900 -0.062 0.000 0.977 15 G CA 0.938 46.005 45.100 -0.054 0.000 0.641 15 G HN 0.574 nan 8.290 nan 0.000 0.533 16 T N -3.419 111.084 114.554 -0.085 0.000 2.864 16 T HA 0.660 5.010 4.350 -0.000 0.000 0.299 16 T C 0.139 174.756 174.700 -0.138 0.000 1.166 16 T CA 0.353 62.386 62.100 -0.112 0.000 1.007 16 T CB 2.278 71.067 68.868 -0.132 0.000 1.219 16 T HN -0.021 nan 8.240 nan 0.000 0.506 17 D N 0.199 120.490 120.400 -0.181 0.000 2.202 17 D HA 0.131 4.771 4.640 -0.000 0.000 0.214 17 D C 1.001 177.116 176.300 -0.308 0.000 0.967 17 D CA 0.383 54.266 54.000 -0.195 0.000 0.871 17 D CB -0.380 40.322 40.800 -0.163 0.000 1.020 17 D HN 0.652 nan 8.370 nan 0.000 0.474 18 L N 0.252 121.156 121.223 -0.533 0.000 3.833 18 L HA -0.257 4.083 4.340 -0.000 0.000 0.447 18 L C -0.498 175.960 176.870 -0.687 0.000 1.213 18 L CA 0.044 54.405 54.840 -0.799 0.000 0.801 18 L CB -2.173 39.617 42.059 -0.448 0.000 1.676 18 L HN 0.315 nan 8.230 nan 0.000 0.883 19 F N -2.685 117.243 119.950 -0.036 0.000 3.030 19 F HA -0.213 4.314 4.527 -0.000 0.000 0.309 19 F C 0.599 176.397 175.800 -0.003 0.000 0.941 19 F CA -0.088 57.908 58.000 -0.007 0.000 1.082 19 F CB -1.376 37.604 39.000 -0.035 0.000 1.113 19 F HN 0.183 nan 8.300 nan 0.000 0.716 20 L N 2.048 123.305 121.223 0.056 0.000 2.255 20 L HA 0.286 4.626 4.340 -0.000 0.000 0.289 20 L C 0.891 177.811 176.870 0.083 0.000 1.046 20 L CA -0.692 54.180 54.840 0.052 0.000 0.816 20 L CB 1.184 43.242 42.059 -0.002 0.000 1.197 20 L HN 0.247 nan 8.230 nan 0.000 0.427 21 K N 0.743 121.206 120.400 0.104 0.000 3.077 21 K HA -0.169 4.151 4.320 -0.000 0.000 0.264 21 K C 0.198 176.863 176.600 0.109 0.000 1.008 21 K CA 0.505 56.852 56.287 0.099 0.000 0.740 21 K CB -1.597 30.946 32.500 0.072 0.000 1.273 21 K HN 0.714 nan 8.250 nan 0.000 0.477 22 S N -0.685 115.110 115.700 0.157 0.000 2.516 22 S HA 0.456 4.926 4.470 -0.000 0.000 0.282 22 S C 1.176 175.840 174.600 0.108 0.000 1.286 22 S CA 0.208 58.502 58.200 0.157 0.000 1.066 22 S CB 1.670 65.021 63.200 0.253 0.000 0.884 22 S HN 0.581 nan 8.310 nan 0.000 0.491 23 G N 0.881 109.725 108.800 0.074 0.000 4.180 23 G HA2 0.102 4.062 3.960 -0.000 0.000 0.166 23 G HA3 0.102 4.062 3.960 -0.000 0.000 0.166 23 G C 0.189 175.111 174.900 0.036 0.000 0.816 23 G CA 0.416 45.544 45.100 0.047 0.000 0.880 23 G HN 1.174 nan 8.290 nan 0.000 0.399 24 V N 0.869 120.808 119.914 0.041 0.000 3.523 24 V HA 0.433 4.553 4.120 -0.000 0.000 0.273 24 V C 0.130 176.245 176.094 0.035 0.000 1.675 24 V CA 1.052 63.371 62.300 0.032 0.000 1.079 24 V CB 0.408 32.247 31.823 0.026 0.000 0.901 24 V HN 0.582 nan 8.190 nan 0.000 0.406 25 R N 0.052 120.580 120.500 0.046 0.000 2.781 25 R HA 0.969 5.309 4.340 -0.000 0.000 0.269 25 R C -0.510 175.824 176.300 0.057 0.000 1.025 25 R CA 0.063 56.189 56.100 0.043 0.000 0.914 25 R CB 2.033 32.355 30.300 0.037 0.000 1.236 25 R HN 0.204 nan 8.270 nan 0.000 0.465 26 A N 0.629 123.477 122.820 0.046 0.000 5.767 26 A HA 0.379 4.699 4.320 -0.000 0.000 0.190 26 A C -1.192 176.405 177.584 0.022 0.000 0.899 26 A CA -0.928 51.135 52.037 0.044 0.000 0.816 26 A CB 0.144 19.174 19.000 0.050 0.000 2.140 26 A HN 0.572 nan 8.150 nan 0.000 1.042 27 I N 1.973 122.549 120.570 0.011 0.000 2.598 27 I HA 0.168 4.338 4.170 -0.000 0.000 0.284 27 I C -0.447 175.673 176.117 0.004 0.000 1.140 27 I CA 0.633 61.934 61.300 0.000 0.000 1.420 27 I CB -0.173 37.822 38.000 -0.009 0.000 1.387 27 I HN 0.539 nan 8.210 nan 0.000 0.553 28 D N 4.020 124.421 120.400 0.003 0.000 2.705 28 D HA -0.136 4.504 4.640 -0.000 0.000 0.240 28 D C -0.472 175.833 176.300 0.007 0.000 1.137 28 D CA 0.854 54.856 54.000 0.004 0.000 0.677 28 D CB -0.900 39.900 40.800 0.001 0.000 1.049 28 D HN 0.603 nan 8.370 nan 0.000 0.427 29 T N 0.033 114.593 114.554 0.010 0.000 2.965 29 T HA 0.315 4.665 4.350 -0.000 0.000 0.306 29 T C 0.762 175.470 174.700 0.013 0.000 0.991 29 T CA -0.770 61.337 62.100 0.012 0.000 1.001 29 T CB 1.839 70.717 68.868 0.017 0.000 0.984 29 T HN 0.094 nan 8.240 nan 0.000 0.446 30 K N -0.005 120.401 120.400 0.011 0.000 3.104 30 K HA -0.194 4.126 4.320 -0.000 0.000 0.285 30 K C -0.240 176.366 176.600 0.010 0.000 1.136 30 K CA 0.874 57.167 56.287 0.010 0.000 0.842 30 K CB -1.882 30.625 32.500 0.013 0.000 1.217 30 K HN 0.667 nan 8.250 nan 0.000 0.467 31 C N -0.613 118.692 119.300 0.009 0.000 3.241 31 C HA 0.396 4.856 4.460 -0.000 0.000 0.312 31 C C -0.584 174.410 174.990 0.005 0.000 1.350 31 C CA -1.222 57.801 59.018 0.008 0.000 1.415 31 C CB 2.073 29.820 27.740 0.011 0.000 1.770 31 C HN 0.173 nan 8.230 nan 0.000 0.466 32 K N 1.676 122.078 120.400 0.003 0.000 2.334 32 K HA 0.749 5.069 4.320 -0.000 0.000 0.265 32 K C -1.284 175.314 176.600 -0.003 0.000 1.039 32 K CA 0.082 56.369 56.287 -0.000 0.000 0.920 32 K CB 0.696 33.196 32.500 -0.000 0.000 1.160 32 K HN 0.484 nan 8.250 nan 0.000 0.451 33 I N 2.383 122.950 120.570 -0.006 0.000 2.582 33 I HA 0.175 4.345 4.170 -0.000 0.000 0.292 33 I C -0.367 175.741 176.117 -0.015 0.000 1.066 33 I CA -0.597 60.697 61.300 -0.010 0.000 1.053 33 I CB 2.011 40.005 38.000 -0.010 0.000 1.241 33 I HN 0.566 nan 8.210 nan 0.000 0.421 34 E N 3.259 123.447 120.200 -0.020 0.000 2.567 34 E HA -0.146 4.204 4.350 -0.000 0.000 0.295 34 E C -0.813 175.773 176.600 -0.022 0.000 1.000 34 E CA 0.325 56.712 56.400 -0.023 0.000 0.878 34 E CB -1.277 28.411 29.700 -0.021 0.000 1.387 34 E HN 0.723 nan 8.360 nan 0.000 0.399 35 Q N -0.240 119.545 119.800 -0.024 0.000 3.134 35 Q HA 0.856 5.196 4.340 -0.000 0.000 0.212 35 Q C -0.266 175.714 176.000 -0.034 0.000 1.140 35 Q CA 0.093 55.880 55.803 -0.027 0.000 0.488 35 Q CB 0.595 29.319 28.738 -0.024 0.000 4.910 35 Q HN 0.270 nan 8.270 nan 0.000 0.305 36 A N 0.584 123.380 122.820 -0.039 0.000 2.435 36 A HA 0.641 4.961 4.320 -0.000 0.000 0.304 36 A C -2.346 175.217 177.584 -0.035 0.000 1.064 36 A CA -1.397 50.612 52.037 -0.046 0.000 0.727 36 A CB 1.114 20.072 19.000 -0.070 0.000 1.284 36 A HN 0.505 nan 8.150 nan 0.000 0.415 37 P HA 0.184 nan 4.420 nan 0.000 0.262 37 P C 0.523 177.815 177.300 -0.012 0.000 1.304 37 P CA 0.535 63.628 63.100 -0.013 0.000 0.859 37 P CB 0.512 32.209 31.700 -0.005 0.000 1.310 38 G N 0.293 109.078 108.800 -0.024 0.000 2.453 38 G HA2 0.319 4.279 3.960 -0.000 0.000 0.323 38 G HA3 0.319 4.279 3.960 -0.000 0.000 0.323 38 G C 0.781 175.666 174.900 -0.025 0.000 1.198 38 G CA -0.422 44.668 45.100 -0.017 0.000 0.959 38 G HN 0.014 nan 8.290 nan 0.000 0.482 39 Q N -0.142 119.663 119.800 0.007 0.000 2.020 39 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 39 Q C 0.576 176.616 176.000 0.067 0.000 0.982 39 Q CA 1.259 57.081 55.803 0.032 0.000 0.838 39 Q CB 0.163 28.932 28.738 0.052 0.000 0.899 39 Q HN 0.536 nan 8.270 nan 0.000 0.423 40 H N -1.527 117.544 119.070 0.001 0.000 3.727 40 H HA 0.193 4.749 4.556 -0.000 0.000 0.248 40 H C 0.445 175.774 175.328 0.000 0.000 1.238 40 H CA 0.471 56.519 56.048 0.000 0.000 1.090 40 H CB 0.493 30.254 29.762 -0.000 0.000 3.166 40 H HN 0.349 nan 8.280 nan 0.000 0.653 41 G N 0.348 109.201 108.800 0.088 0.000 2.920 41 G HA2 0.415 4.375 3.960 -0.000 0.000 0.208 41 G HA3 0.415 4.375 3.960 -0.000 0.000 0.208 41 G C 0.223 175.143 174.900 0.032 0.000 1.159 41 G CA 0.581 45.717 45.100 0.060 0.000 0.784 41 G HN 0.501 nan 8.290 nan 0.000 0.535 42 A N -0.870 121.941 122.820 -0.014 0.000 2.472 42 A HA 0.690 5.010 4.320 -0.000 0.000 0.312 42 A C -0.922 176.567 177.584 -0.158 0.000 1.023 42 A CA -0.715 51.285 52.037 -0.061 0.000 0.938 42 A CB 0.620 19.598 19.000 -0.037 0.000 1.176 42 A HN 0.347 nan 8.150 nan 0.000 0.366 43 R N 0.965 121.338 120.500 -0.211 0.000 2.710 43 R HA 0.550 4.890 4.340 -0.000 0.000 0.270 43 R C -1.089 175.123 176.300 -0.147 0.000 1.021 43 R CA -0.737 55.208 56.100 -0.259 0.000 0.889 43 R CB 1.350 31.311 30.300 -0.565 0.000 1.243 43 R HN 0.698 nan 8.270 nan 0.000 0.464 44 K N 2.655 122.995 120.400 -0.101 0.000 2.451 44 K HA 0.197 4.517 4.320 -0.000 0.000 0.280 44 K C -1.873 174.705 176.600 -0.038 0.000 1.020 44 K CA -0.583 55.670 56.287 -0.057 0.000 1.008 44 K CB 0.482 32.956 32.500 -0.044 0.000 0.917 44 K HN 0.502 nan 8.250 nan 0.000 0.478 45 P HA 0.269 nan 4.420 nan 0.000 0.341 45 P C -0.328 176.969 177.300 -0.006 0.000 0.889 45 P CA -0.668 62.427 63.100 -0.008 0.000 0.643 45 P CB 0.696 32.395 31.700 -0.002 0.000 1.360 46 R N -1.017 119.483 120.500 -0.000 0.000 2.210 46 R HA 0.356 4.696 4.340 -0.000 0.000 0.203 46 R C -0.052 176.249 176.300 0.002 0.000 1.010 46 R CA 0.256 56.356 56.100 0.001 0.000 1.008 46 R CB -0.317 29.985 30.300 0.004 0.000 0.923 46 R HN 0.333 nan 8.270 nan 0.000 0.469 47 L N -0.502 120.722 121.223 0.003 0.000 0.585 47 L HA -0.219 4.121 4.340 -0.000 0.000 0.356 47 L C -0.654 176.225 176.870 0.015 0.000 1.005 47 L CA 0.203 55.047 54.840 0.007 0.000 1.223 47 L CB -0.905 41.156 42.059 0.004 0.000 0.027 47 L HN 0.070 nan 8.230 nan 0.000 0.092 48 S N -0.035 115.681 115.700 0.026 0.000 2.651 48 S HA 0.368 4.838 4.470 -0.000 0.000 0.291 48 S C 0.607 175.240 174.600 0.055 0.000 1.141 48 S CA 0.073 58.296 58.200 0.038 0.000 1.027 48 S CB 1.800 65.026 63.200 0.042 0.000 1.043 48 S HN 0.782 nan 8.310 nan 0.000 0.530 49 D N 1.613 122.051 120.400 0.063 0.000 2.137 49 D HA -0.249 4.391 4.640 -0.000 0.000 0.189 49 D C 1.546 177.915 176.300 0.115 0.000 0.998 49 D CA 2.224 56.269 54.000 0.074 0.000 0.839 49 D CB -0.481 40.363 40.800 0.074 0.000 0.962 49 D HN 0.724 nan 8.370 nan 0.000 0.446 50 Y N 0.457 120.749 120.300 -0.013 0.000 2.274 50 Y HA -0.075 4.475 4.550 -0.000 0.000 0.290 50 Y C 2.215 178.102 175.900 -0.021 0.000 1.145 50 Y CA 1.938 60.029 58.100 -0.016 0.000 1.203 50 Y CB -0.581 37.870 38.460 -0.014 0.000 0.984 50 Y HN 0.093 nan 8.280 nan 0.000 0.533 51 G N 0.061 108.981 108.800 0.200 0.000 2.672 51 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.218 51 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.218 51 G C 1.695 176.601 174.900 0.009 0.000 1.238 51 G CA 2.229 47.379 45.100 0.084 0.000 0.791 51 G HN 0.335 nan 8.290 nan 0.000 0.606 52 V N 0.755 120.670 119.914 0.001 0.000 2.231 52 V HA -0.354 3.766 4.120 -0.000 0.000 0.250 52 V C 2.867 178.925 176.094 -0.060 0.000 1.058 52 V CA 2.649 64.934 62.300 -0.025 0.000 1.022 52 V CB -0.967 30.848 31.823 -0.013 0.000 0.640 52 V HN 0.507 nan 8.190 nan 0.000 0.445 53 Q N -1.060 118.695 119.800 -0.075 0.000 2.308 53 Q HA -0.242 4.098 4.340 -0.000 0.000 0.209 53 Q C 2.066 177.938 176.000 -0.213 0.000 0.985 53 Q CA 1.734 57.455 55.803 -0.137 0.000 0.881 53 Q CB -0.212 28.431 28.738 -0.158 0.000 0.917 53 Q HN 0.600 nan 8.270 nan 0.000 0.443 54 L N -0.485 120.607 121.223 -0.219 0.000 2.269 54 L HA 0.073 4.413 4.340 -0.000 0.000 0.200 54 L C 2.098 178.880 176.870 -0.148 0.000 1.069 54 L CA 1.312 56.016 54.840 -0.227 0.000 0.804 54 L CB -0.338 41.593 42.059 -0.215 0.000 0.987 54 L HN -0.132 nan 8.230 nan 0.000 0.468 55 R N 0.616 121.052 120.500 -0.107 0.000 2.080 55 R HA -0.218 4.122 4.340 -0.000 0.000 0.236 55 R C 2.272 178.513 176.300 -0.098 0.000 1.137 55 R CA 1.950 57.995 56.100 -0.091 0.000 0.943 55 R CB -0.829 29.431 30.300 -0.066 0.000 0.846 55 R HN 0.488 nan 8.270 nan 0.000 0.431 56 E N 0.577 120.726 120.200 -0.085 0.000 2.130 56 E HA -0.200 4.150 4.350 -0.000 0.000 0.196 56 E C 1.721 178.276 176.600 -0.076 0.000 0.998 56 E CA 1.693 58.051 56.400 -0.070 0.000 0.806 56 E CB -0.172 29.498 29.700 -0.050 0.000 0.738 56 E HN 0.337 nan 8.360 nan 0.000 0.459 57 K N -0.401 119.937 120.400 -0.103 0.000 2.147 57 K HA -0.179 4.141 4.320 -0.000 0.000 0.205 57 K C 2.046 178.535 176.600 -0.185 0.000 1.049 57 K CA 1.653 57.868 56.287 -0.119 0.000 0.936 57 K CB 0.030 32.437 32.500 -0.156 0.000 0.722 57 K HN 0.269 nan 8.250 nan 0.000 0.446 58 Q N -0.256 119.431 119.800 -0.189 0.000 2.302 58 Q HA -0.048 4.292 4.340 -0.000 0.000 0.202 58 Q C 1.841 177.731 176.000 -0.183 0.000 0.936 58 Q CA 0.479 56.149 55.803 -0.221 0.000 0.886 58 Q CB 0.109 28.738 28.738 -0.181 0.000 0.986 58 Q HN 0.176 nan 8.270 nan 0.000 0.487 59 K N 1.246 121.567 120.400 -0.131 0.000 1.988 59 K HA -0.219 4.101 4.320 -0.000 0.000 0.221 59 K C 2.149 178.690 176.600 -0.098 0.000 1.053 59 K CA 2.247 58.468 56.287 -0.110 0.000 0.959 59 K CB -0.342 32.109 32.500 -0.082 0.000 0.728 59 K HN 0.223 nan 8.250 nan 0.000 0.447 60 V N -0.396 119.493 119.914 -0.042 0.000 2.324 60 V HA -0.255 3.865 4.120 -0.000 0.000 0.250 60 V C 2.479 178.619 176.094 0.076 0.000 1.060 60 V CA 2.301 64.638 62.300 0.061 0.000 1.042 60 V CB -0.986 30.921 31.823 0.141 0.000 0.650 60 V HN 0.405 nan 8.190 nan 0.000 0.450 61 R N 1.623 122.043 120.500 -0.134 0.000 2.152 61 R HA -0.143 4.197 4.340 -0.000 0.000 0.232 61 R C 2.502 178.722 176.300 -0.134 0.000 1.117 61 R CA 1.893 57.811 56.100 -0.303 0.000 0.981 61 R CB -0.166 29.722 30.300 -0.687 0.000 0.870 61 R HN 0.807 nan 8.270 nan 0.000 0.451 62 R N -0.633 119.790 120.500 -0.129 0.000 2.334 62 R HA 0.073 4.413 4.340 -0.000 0.000 0.212 62 R C 1.017 177.234 176.300 -0.139 0.000 0.897 62 R CA 0.146 56.161 56.100 -0.142 0.000 1.056 62 R CB 0.051 30.240 30.300 -0.184 0.000 1.046 62 R HN 0.170 nan 8.270 nan 0.000 0.513 63 I N 0.442 120.897 120.570 -0.190 0.000 3.914 63 I HA 0.244 4.414 4.170 -0.000 0.000 0.333 63 I C -0.369 175.459 176.117 -0.482 0.000 1.449 63 I CA -0.538 60.571 61.300 -0.318 0.000 1.135 63 I CB 0.157 37.939 38.000 -0.363 0.000 1.073 63 I HN 0.137 nan 8.210 nan 0.000 0.401 64 Y N -0.519 119.769 120.300 -0.021 0.000 2.476 64 Y HA 0.424 4.974 4.550 -0.000 0.000 0.274 64 Y C 1.849 177.756 175.900 0.012 0.000 1.120 64 Y CA 0.141 58.253 58.100 0.021 0.000 1.214 64 Y CB 0.350 38.853 38.460 0.073 0.000 1.285 64 Y HN 0.023 nan 8.280 nan 0.000 0.520 65 G N 1.275 110.152 108.800 0.128 0.000 2.132 65 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.228 65 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.228 65 G C -0.195 174.744 174.900 0.065 0.000 1.000 65 G CA 0.197 45.333 45.100 0.060 0.000 0.693 65 G HN 0.214 nan 8.290 nan 0.000 0.515 66 V N 0.810 120.770 119.914 0.077 0.000 2.686 66 V HA 0.622 4.742 4.120 -0.000 0.000 0.295 66 V C 1.286 177.370 176.094 -0.017 0.000 1.055 66 V CA -0.485 61.846 62.300 0.052 0.000 1.050 66 V CB 0.999 32.866 31.823 0.075 0.000 0.984 66 V HN 0.359 nan 8.190 nan 0.000 0.482 67 L N 3.732 124.959 121.223 0.006 0.000 2.490 67 L HA 0.315 4.655 4.340 -0.000 0.000 0.245 67 L C 1.629 178.525 176.870 0.043 0.000 1.185 67 L CA -0.138 54.705 54.840 0.005 0.000 0.813 67 L CB 0.224 42.296 42.059 0.023 0.000 1.233 67 L HN 0.787 nan 8.230 nan 0.000 0.489 68 E N 0.522 120.757 120.200 0.059 0.000 2.026 68 E HA -0.270 4.080 4.350 -0.000 0.000 0.206 68 E C 1.982 178.707 176.600 0.209 0.000 1.028 68 E CA 2.208 58.689 56.400 0.134 0.000 0.845 68 E CB 0.028 29.771 29.700 0.073 0.000 0.772 68 E HN 0.428 nan 8.360 nan 0.000 0.462 69 R N 0.259 120.812 120.500 0.090 0.000 2.122 69 R HA -0.202 4.138 4.340 -0.000 0.000 0.236 69 R C 2.583 178.863 176.300 -0.035 0.000 1.129 69 R CA 2.079 58.198 56.100 0.032 0.000 0.925 69 R CB -0.790 29.521 30.300 0.018 0.000 0.850 69 R HN 0.298 nan 8.270 nan 0.000 0.431 70 Q N 0.179 119.931 119.800 -0.081 0.000 2.045 70 Q HA -0.201 4.139 4.340 -0.000 0.000 0.206 70 Q C 2.222 177.731 176.000 -0.819 0.000 0.991 70 Q CA 2.032 57.645 55.803 -0.315 0.000 0.851 70 Q CB -0.626 28.000 28.738 -0.188 0.000 0.911 70 Q HN 0.558 nan 8.270 nan 0.000 0.418 71 F N 1.365 120.902 119.950 -0.689 0.000 2.206 71 F HA 0.008 4.535 4.527 -0.000 0.000 0.298 71 F C 2.031 177.715 175.800 -0.195 0.000 1.090 71 F CA 0.880 58.518 58.000 -0.602 0.000 1.323 71 F CB -0.581 38.292 39.000 -0.212 0.000 1.028 71 F HN -0.099 nan 8.300 nan 0.000 0.492 72 R N 0.814 120.932 120.500 -0.636 0.000 2.105 72 R HA -0.164 4.176 4.340 -0.000 0.000 0.239 72 R C 1.751 177.928 176.300 -0.204 0.000 1.135 72 R CA 1.578 57.441 56.100 -0.395 0.000 0.967 72 R CB -0.985 29.211 30.300 -0.173 0.000 0.861 72 R HN 0.380 nan 8.270 nan 0.000 0.442 73 N N 0.544 119.138 118.700 -0.177 0.000 2.244 73 N HA -0.137 4.603 4.740 -0.000 0.000 0.183 73 N C 1.727 177.287 175.510 0.084 0.000 1.016 73 N CA 1.266 54.293 53.050 -0.038 0.000 0.866 73 N CB -0.310 38.193 38.487 0.027 0.000 0.980 73 N HN 0.461 nan 8.380 nan 0.000 0.430 74 Y N -0.642 119.618 120.300 -0.066 0.000 2.242 74 Y HA -0.213 4.337 4.550 -0.000 0.000 0.291 74 Y C 2.327 178.160 175.900 -0.112 0.000 1.137 74 Y CA 0.455 58.514 58.100 -0.069 0.000 1.181 74 Y CB -0.258 38.189 38.460 -0.022 0.000 0.989 74 Y HN 0.042 nan 8.280 nan 0.000 0.527 75 Y N 1.804 122.032 120.300 -0.119 0.000 2.274 75 Y HA -0.172 4.378 4.550 -0.000 0.000 0.290 75 Y C 1.627 177.386 175.900 -0.236 0.000 1.145 75 Y CA 1.362 59.277 58.100 -0.308 0.000 1.203 75 Y CB -0.241 37.723 38.460 -0.826 0.000 0.984 75 Y HN -0.113 nan 8.280 nan 0.000 0.533 76 K N 0.040 120.247 120.400 -0.323 0.000 2.551 76 K HA -0.034 4.286 4.320 -0.000 0.000 0.192 76 K C 1.054 177.515 176.600 -0.232 0.000 1.027 76 K CA 0.547 56.641 56.287 -0.322 0.000 1.059 76 K CB 0.189 32.601 32.500 -0.147 0.000 0.831 76 K HN 0.343 nan 8.250 nan 0.000 0.508 77 E N -0.194 119.893 120.200 -0.187 0.000 2.332 77 E HA 0.104 4.454 4.350 -0.000 0.000 0.202 77 E C 1.859 178.363 176.600 -0.160 0.000 0.877 77 E CA 0.432 56.752 56.400 -0.134 0.000 0.979 77 E CB -0.040 29.613 29.700 -0.078 0.000 0.969 77 E HN 0.182 nan 8.360 nan 0.000 0.495 78 A N 1.986 124.693 122.820 -0.188 0.000 1.851 78 A HA -0.061 4.259 4.320 -0.000 0.000 0.216 78 A C 2.126 179.568 177.584 -0.237 0.000 1.195 78 A CA 2.005 53.931 52.037 -0.185 0.000 0.622 78 A CB -0.655 18.245 19.000 -0.166 0.000 0.831 78 A HN 0.181 nan 8.150 nan 0.000 0.444 79 A N -1.242 121.336 122.820 -0.403 0.000 2.281 79 A HA 0.279 4.599 4.320 -0.000 0.000 0.231 79 A C 1.704 179.129 177.584 -0.265 0.000 1.317 79 A CA 0.840 52.657 52.037 -0.366 0.000 0.959 79 A CB -0.563 18.055 19.000 -0.637 0.000 0.900 79 A HN 0.594 nan 8.150 nan 0.000 0.497 80 R N -1.134 119.243 120.500 -0.205 0.000 2.310 80 R HA 0.332 4.672 4.340 -0.000 0.000 0.199 80 R C 0.082 176.317 176.300 -0.109 0.000 0.891 80 R CA -0.159 55.856 56.100 -0.141 0.000 1.060 80 R CB 0.032 30.255 30.300 -0.128 0.000 1.188 80 R HN 0.424 nan 8.270 nan 0.000 0.607 81 L N 1.928 123.086 121.223 -0.108 0.000 2.467 81 L HA 0.133 4.473 4.340 -0.000 0.000 0.270 81 L C 0.731 177.557 176.870 -0.074 0.000 1.205 81 L CA 0.318 55.109 54.840 -0.082 0.000 0.828 81 L CB 0.870 42.883 42.059 -0.076 0.000 1.101 81 L HN 0.146 nan 8.230 nan 0.000 0.479 82 K N 1.053 121.419 120.400 -0.056 0.000 2.358 82 K HA 0.157 4.477 4.320 -0.000 0.000 0.197 82 K C 0.783 177.359 176.600 -0.039 0.000 1.025 82 K CA -0.128 56.130 56.287 -0.048 0.000 1.104 82 K CB 0.700 33.176 32.500 -0.039 0.000 0.855 82 K HN 0.812 nan 8.250 nan 0.000 0.531 83 G N 1.184 109.960 108.800 -0.040 0.000 2.504 83 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.257 83 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.257 83 G C -0.421 174.461 174.900 -0.030 0.000 1.451 83 G CA -0.436 44.645 45.100 -0.032 0.000 1.059 83 G HN 0.106 nan 8.290 nan 0.000 0.550 84 N N -0.141 118.547 118.700 -0.020 0.000 2.430 84 N HA 0.093 4.833 4.740 -0.000 0.000 0.265 84 N C 1.739 177.241 175.510 -0.013 0.000 1.100 84 N CA 0.434 53.480 53.050 -0.008 0.000 0.961 84 N CB 1.291 39.785 38.487 0.011 0.000 1.075 84 N HN 0.437 nan 8.380 nan 0.000 0.478 85 T N 0.397 114.940 114.554 -0.018 0.000 2.833 85 T HA -0.055 4.295 4.350 -0.000 0.000 0.269 85 T C 1.732 176.448 174.700 0.026 0.000 1.054 85 T CA 1.228 63.314 62.100 -0.023 0.000 1.135 85 T CB -0.532 68.317 68.868 -0.032 0.000 0.869 85 T HN 0.437 nan 8.240 nan 0.000 0.466 86 G N 1.119 109.954 108.800 0.058 0.000 2.424 86 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.214 86 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.214 86 G C 1.440 176.390 174.900 0.083 0.000 1.202 86 G CA 0.849 46.011 45.100 0.104 0.000 0.793 86 G HN 0.547 nan 8.290 nan 0.000 0.534 87 E N 1.215 121.448 120.200 0.054 0.000 2.035 87 E HA -0.210 4.140 4.350 -0.000 0.000 0.204 87 E C 2.425 179.032 176.600 0.013 0.000 1.025 87 E CA 1.777 58.193 56.400 0.028 0.000 0.835 87 E CB -0.345 29.360 29.700 0.009 0.000 0.764 87 E HN 0.291 nan 8.360 nan 0.000 0.457 88 N N -0.015 118.683 118.700 -0.003 0.000 2.133 88 N HA -0.211 4.529 4.740 -0.000 0.000 0.193 88 N C 1.719 177.218 175.510 -0.018 0.000 1.012 88 N CA 1.364 54.398 53.050 -0.027 0.000 0.871 88 N CB -0.513 37.947 38.487 -0.045 0.000 1.011 88 N HN 0.225 nan 8.380 nan 0.000 0.435 89 L N 0.843 122.083 121.223 0.028 0.000 2.007 89 L HA 0.037 4.377 4.340 -0.000 0.000 0.205 89 L C 1.888 178.801 176.870 0.072 0.000 1.073 89 L CA 1.286 56.174 54.840 0.081 0.000 0.744 89 L CB -0.571 41.582 42.059 0.157 0.000 0.898 89 L HN 0.100 nan 8.230 nan 0.000 0.435 90 L N -0.389 120.881 121.223 0.079 0.000 2.450 90 L HA -0.130 4.210 4.340 -0.000 0.000 0.224 90 L C 2.419 179.290 176.870 0.002 0.000 1.149 90 L CA 0.655 55.535 54.840 0.068 0.000 0.816 90 L CB -0.943 41.178 42.059 0.103 0.000 0.932 90 L HN 0.411 nan 8.230 nan 0.000 0.449 91 A N 0.364 123.162 122.820 -0.036 0.000 1.861 91 A HA -0.040 4.280 4.320 -0.000 0.000 0.212 91 A C 2.174 179.685 177.584 -0.123 0.000 1.199 91 A CA 0.734 52.729 52.037 -0.071 0.000 0.613 91 A CB -0.508 18.451 19.000 -0.069 0.000 0.846 91 A HN 0.289 nan 8.150 nan 0.000 0.446 92 L N -0.324 120.792 121.223 -0.178 0.000 2.127 92 L HA -0.159 4.181 4.340 -0.000 0.000 0.211 92 L C 2.386 178.975 176.870 -0.469 0.000 1.089 92 L CA 0.861 55.485 54.840 -0.359 0.000 0.757 92 L CB -0.432 41.365 42.059 -0.438 0.000 0.899 92 L HN 0.351 nan 8.230 nan 0.000 0.434 93 L N -0.720 120.317 121.223 -0.309 0.000 2.275 93 L HA -0.163 4.177 4.340 -0.000 0.000 0.215 93 L C 1.989 178.607 176.870 -0.420 0.000 1.119 93 L CA 1.015 55.608 54.840 -0.412 0.000 0.790 93 L CB -0.204 41.410 42.059 -0.742 0.000 0.919 93 L HN 0.303 nan 8.230 nan 0.000 0.443 94 E N -0.836 119.266 120.200 -0.163 0.000 2.474 94 E HA 0.021 4.371 4.350 -0.000 0.000 0.195 94 E C 1.941 178.522 176.600 -0.031 0.000 1.039 94 E CA 0.340 56.766 56.400 0.043 0.000 0.881 94 E CB 0.288 30.076 29.700 0.146 0.000 0.970 94 E HN 0.441 nan 8.360 nan 0.000 0.486 95 G N 1.486 110.208 108.800 -0.130 0.000 2.650 95 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.214 95 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.214 95 G C 0.702 175.547 174.900 -0.092 0.000 1.136 95 G CA -0.277 44.732 45.100 -0.152 0.000 0.789 95 G HN 0.054 nan 8.290 nan 0.000 0.536 96 R N 0.192 120.671 120.500 -0.035 0.000 2.484 96 R HA 0.150 4.490 4.340 -0.000 0.000 0.293 96 R C 1.104 177.445 176.300 0.068 0.000 1.023 96 R CA -0.626 55.501 56.100 0.046 0.000 1.037 96 R CB 1.015 31.378 30.300 0.105 0.000 0.951 96 R HN 0.110 nan 8.270 nan 0.000 0.418 97 L N 3.907 125.181 121.223 0.085 0.000 2.042 97 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 97 L C 1.375 178.299 176.870 0.089 0.000 1.076 97 L CA 2.225 57.108 54.840 0.072 0.000 0.749 97 L CB -0.568 41.534 42.059 0.072 0.000 0.893 97 L HN 0.738 nan 8.230 nan 0.000 0.432 98 D N -1.734 118.730 120.400 0.107 0.000 2.228 98 D HA -0.248 4.392 4.640 -0.000 0.000 0.203 98 D C 1.797 178.188 176.300 0.152 0.000 0.988 98 D CA 1.599 55.671 54.000 0.121 0.000 0.864 98 D CB -0.492 40.374 40.800 0.110 0.000 0.928 98 D HN 0.513 nan 8.370 nan 0.000 0.469 99 N N -0.454 118.346 118.700 0.167 0.000 2.333 99 N HA -0.050 4.690 4.740 -0.000 0.000 0.183 99 N C 1.593 177.233 175.510 0.216 0.000 1.030 99 N CA 0.988 54.158 53.050 0.200 0.000 0.867 99 N CB 0.036 38.696 38.487 0.290 0.000 1.027 99 N HN 0.029 nan 8.380 nan 0.000 0.435 100 V N 1.367 121.383 119.914 0.170 0.000 2.250 100 V HA -0.291 3.829 4.120 -0.000 0.000 0.250 100 V C 2.465 178.655 176.094 0.160 0.000 1.060 100 V CA 2.104 64.500 62.300 0.160 0.000 1.030 100 V CB -1.117 30.726 31.823 0.033 0.000 0.643 100 V HN 0.435 nan 8.190 nan 0.000 0.445 101 V N -1.618 118.397 119.914 0.168 0.000 2.380 101 V HA -0.356 3.764 4.120 -0.000 0.000 0.251 101 V C 2.275 178.466 176.094 0.163 0.000 1.063 101 V CA 2.573 64.999 62.300 0.210 0.000 1.055 101 V CB -1.410 30.570 31.823 0.263 0.000 0.657 101 V HN 0.543 nan 8.190 nan 0.000 0.455 102 Y N 2.041 122.374 120.300 0.054 0.000 2.181 102 Y HA -0.058 4.492 4.550 -0.000 0.000 0.288 102 Y C 2.513 178.362 175.900 -0.085 0.000 1.146 102 Y CA 1.870 59.971 58.100 0.002 0.000 1.164 102 Y CB -0.144 38.320 38.460 0.007 0.000 0.982 102 Y HN 0.134 nan 8.280 nan 0.000 0.515 103 R N -0.433 120.102 120.500 0.058 0.000 2.363 103 R HA 0.086 4.426 4.340 -0.000 0.000 0.236 103 R C 0.456 176.628 176.300 -0.214 0.000 0.966 103 R CA 0.089 56.146 56.100 -0.072 0.000 1.100 103 R CB 0.053 30.388 30.300 0.059 0.000 1.125 103 R HN 0.329 nan 8.270 nan 0.000 0.514 104 M N -0.826 118.574 119.600 -0.332 0.000 2.502 104 M HA 0.222 4.702 4.480 -0.000 0.000 0.351 104 M C 0.626 176.335 176.300 -0.985 0.000 1.118 104 M CA 0.118 55.050 55.300 -0.612 0.000 0.952 104 M CB 1.302 33.529 32.600 -0.622 0.000 1.424 104 M HN 0.358 nan 8.290 nan 0.000 0.529 105 G N 1.297 109.726 108.800 -0.619 0.000 2.162 105 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.260 105 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.260 105 G C -0.071 174.689 174.900 -0.232 0.000 0.976 105 G CA -0.189 44.618 45.100 -0.489 0.000 0.655 105 G HN 0.511 nan 8.290 nan 0.000 0.533 106 F N 1.207 121.092 119.950 -0.108 0.000 2.334 106 F HA 0.507 5.034 4.527 -0.000 0.000 0.367 106 F C 1.104 176.887 175.800 -0.028 0.000 1.115 106 F CA -0.218 57.753 58.000 -0.048 0.000 1.116 106 F CB 1.469 40.461 39.000 -0.012 0.000 1.230 106 F HN 0.673 nan 8.300 nan 0.000 0.484 107 G N 1.618 110.510 108.800 0.153 0.000 3.190 107 G HA2 0.041 4.001 3.960 -0.000 0.000 0.686 107 G HA3 0.041 4.001 3.960 -0.000 0.000 0.686 107 G C 0.136 175.034 174.900 -0.002 0.000 1.033 107 G CA -0.458 44.712 45.100 0.118 0.000 0.797 107 G HN 0.944 nan 8.290 nan 0.000 0.567 108 A N 1.583 124.423 122.820 0.033 0.000 2.132 108 A HA 0.587 4.907 4.320 -0.000 0.000 0.213 108 A C 1.399 179.089 177.584 0.177 0.000 1.154 108 A CA 2.091 54.131 52.037 0.005 0.000 0.753 108 A CB 0.266 19.282 19.000 0.027 0.000 0.826 108 A HN 1.546 nan 8.150 nan 0.000 0.469 109 T N -1.264 113.460 114.554 0.283 0.000 2.893 109 T HA 0.377 4.727 4.350 -0.000 0.000 0.291 109 T C 0.741 175.653 174.700 0.355 0.000 1.028 109 T CA -0.852 61.449 62.100 0.335 0.000 0.995 109 T CB 1.850 70.835 68.868 0.195 0.000 1.051 109 T HN 0.088 nan 8.240 nan 0.000 0.470 110 R N 1.436 122.005 120.500 0.116 0.000 2.094 110 R HA -0.112 4.228 4.340 -0.000 0.000 0.239 110 R C 2.508 178.826 176.300 0.031 0.000 1.137 110 R CA 1.823 57.837 56.100 -0.145 0.000 0.943 110 R CB -1.235 28.907 30.300 -0.263 0.000 0.850 110 R HN 0.789 nan 8.270 nan 0.000 0.433 111 A N 0.960 123.817 122.820 0.061 0.000 1.883 111 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 111 A C 2.156 179.800 177.584 0.099 0.000 1.186 111 A CA 1.832 53.917 52.037 0.081 0.000 0.624 111 A CB -0.551 18.506 19.000 0.095 0.000 0.822 111 A HN 0.478 nan 8.150 nan 0.000 0.444 112 E N -0.259 120.015 120.200 0.124 0.000 2.118 112 E HA -0.141 4.209 4.350 -0.000 0.000 0.195 112 E C 2.042 178.727 176.600 0.142 0.000 0.992 112 E CA 1.130 57.607 56.400 0.128 0.000 0.804 112 E CB -0.278 29.502 29.700 0.134 0.000 0.741 112 E HN 0.563 nan 8.360 nan 0.000 0.458 113 A N 0.923 123.855 122.820 0.188 0.000 1.972 113 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 113 A C 2.180 179.848 177.584 0.142 0.000 1.169 113 A CA 1.553 53.713 52.037 0.204 0.000 0.635 113 A CB -0.432 18.753 19.000 0.309 0.000 0.810 113 A HN 0.198 nan 8.150 nan 0.000 0.446 114 R N -1.189 119.376 120.500 0.108 0.000 2.210 114 R HA 0.014 4.354 4.340 -0.000 0.000 0.203 114 R C 2.079 178.404 176.300 0.041 0.000 1.010 114 R CA 0.799 56.944 56.100 0.075 0.000 1.008 114 R CB -0.084 30.256 30.300 0.068 0.000 0.923 114 R HN 0.538 nan 8.270 nan 0.000 0.469 115 Q N 0.656 120.483 119.800 0.045 0.000 2.451 115 Q HA -0.020 4.320 4.340 -0.000 0.000 0.206 115 Q C 1.669 177.676 176.000 0.013 0.000 0.947 115 Q CA 0.440 56.247 55.803 0.007 0.000 0.937 115 Q CB 0.307 29.071 28.738 0.043 0.000 1.025 115 Q HN 0.415 nan 8.270 nan 0.000 0.511 116 L N -0.630 120.627 121.223 0.057 0.000 2.007 116 L HA -0.149 4.191 4.340 -0.000 0.000 0.205 116 L C 2.356 179.240 176.870 0.024 0.000 1.073 116 L CA 0.909 55.788 54.840 0.064 0.000 0.744 116 L CB -0.639 41.459 42.059 0.067 0.000 0.898 116 L HN -0.023 nan 8.230 nan 0.000 0.435 117 V N -0.657 119.265 119.914 0.015 0.000 2.546 117 V HA -0.290 3.830 4.120 -0.000 0.000 0.254 117 V C 2.510 178.585 176.094 -0.031 0.000 1.076 117 V CA 1.740 64.039 62.300 -0.001 0.000 1.087 117 V CB -0.695 31.137 31.823 0.015 0.000 0.674 117 V HN 0.360 nan 8.190 nan 0.000 0.470 118 S N -1.699 113.948 115.700 -0.088 0.000 2.361 118 S HA -0.114 4.355 4.470 -0.000 0.000 0.214 118 S C 0.820 175.313 174.600 -0.178 0.000 1.034 118 S CA 0.745 58.836 58.200 -0.180 0.000 1.025 118 S CB -0.354 62.645 63.200 -0.334 0.000 0.996 118 S HN 0.698 nan 8.310 nan 0.000 0.422 119 H N 1.436 120.512 119.070 0.010 0.000 2.972 119 H HA 0.093 4.649 4.556 -0.000 0.000 0.343 119 H C 0.407 175.731 175.328 -0.007 0.000 1.054 119 H CA 0.213 56.262 56.048 0.002 0.000 1.412 119 H CB 0.344 30.106 29.762 0.000 0.000 1.385 119 H HN 0.137 nan 8.280 nan 0.000 0.600 120 K N 2.505 122.977 120.400 0.121 0.000 2.278 120 K HA 0.259 4.579 4.320 -0.000 0.000 0.289 120 K C -0.211 176.409 176.600 0.033 0.000 1.080 120 K CA 0.317 56.634 56.287 0.049 0.000 0.934 120 K CB -0.004 32.517 32.500 0.036 0.000 1.093 120 K HN 0.807 nan 8.250 nan 0.000 0.459 121 A N 4.536 127.362 122.820 0.010 0.000 2.679 121 A HA 0.115 4.435 4.320 -0.000 0.000 0.168 121 A C -0.313 177.239 177.584 -0.054 0.000 1.561 121 A CA -0.423 51.602 52.037 -0.020 0.000 1.139 121 A CB 0.087 19.085 19.000 -0.003 0.000 1.395 121 A HN 0.621 nan 8.150 nan 0.000 0.483 122 I N 1.386 121.929 120.570 -0.045 0.000 2.783 122 I HA 0.797 4.967 4.170 -0.000 0.000 0.312 122 I C -0.278 175.798 176.117 -0.067 0.000 0.988 122 I CA -0.613 60.649 61.300 -0.064 0.000 1.182 122 I CB 1.367 39.338 38.000 -0.049 0.000 1.368 122 I HN 0.485 nan 8.210 nan 0.000 0.511 123 M N 4.636 124.187 119.600 -0.082 0.000 2.732 123 M HA 0.636 5.116 4.480 -0.000 0.000 0.272 123 M C -1.952 174.282 176.300 -0.110 0.000 1.203 123 M CA -0.915 54.329 55.300 -0.093 0.000 0.841 123 M CB 1.829 34.391 32.600 -0.064 0.000 1.685 123 M HN 0.116 nan 8.290 nan 0.000 0.492 124 V N 2.067 121.894 119.914 -0.145 0.000 2.577 124 V HA 0.568 4.688 4.120 -0.000 0.000 0.303 124 V C 0.026 176.081 176.094 -0.065 0.000 1.042 124 V CA -0.472 61.750 62.300 -0.130 0.000 0.872 124 V CB 1.277 32.935 31.823 -0.274 0.000 0.998 124 V HN 1.060 nan 8.190 nan 0.000 0.423 125 N N 3.098 121.790 118.700 -0.012 0.000 1.220 125 N HA -0.213 4.527 4.740 -0.000 0.000 0.114 125 N C 1.256 176.767 175.510 0.000 0.000 0.835 125 N CA 1.526 54.583 53.050 0.011 0.000 0.863 125 N CB -0.845 37.663 38.487 0.035 0.000 0.992 125 N HN 1.000 nan 8.380 nan 0.000 0.632 126 G N 0.537 109.343 108.800 0.010 0.000 2.985 126 G HA2 0.013 3.973 3.960 -0.000 0.000 0.209 126 G HA3 0.013 3.973 3.960 -0.000 0.000 0.209 126 G C 0.468 175.369 174.900 0.001 0.000 1.165 126 G CA 0.118 45.221 45.100 0.005 0.000 0.776 126 G HN 0.301 nan 8.290 nan 0.000 0.541 127 R N 0.517 121.016 120.500 -0.001 0.000 2.340 127 R HA 0.362 4.702 4.340 -0.000 0.000 0.300 127 R C -0.615 175.665 176.300 -0.033 0.000 1.069 127 R CA -0.382 55.718 56.100 0.000 0.000 0.984 127 R CB 1.821 32.141 30.300 0.034 0.000 1.003 127 R HN -0.012 nan 8.270 nan 0.000 0.459 128 V N 4.002 123.903 119.914 -0.021 0.000 2.644 128 V HA 0.401 4.521 4.120 -0.000 0.000 0.295 128 V C 0.533 176.607 176.094 -0.033 0.000 1.053 128 V CA -0.491 61.790 62.300 -0.032 0.000 0.987 128 V CB 1.370 33.185 31.823 -0.013 0.000 1.006 128 V HN 0.659 nan 8.190 nan 0.000 0.472 129 V N 0.873 120.753 119.914 -0.055 0.000 3.202 129 V HA 0.709 4.829 4.120 -0.000 0.000 0.306 129 V C -0.584 175.493 176.094 -0.028 0.000 1.283 129 V CA -0.713 61.561 62.300 -0.043 0.000 1.065 129 V CB 2.680 34.424 31.823 -0.132 0.000 1.079 129 V HN 0.715 nan 8.190 nan 0.000 0.448 130 N N 0.479 119.178 118.700 -0.001 0.000 2.361 130 N HA 0.397 5.137 4.740 -0.000 0.000 0.253 130 N C -0.917 174.603 175.510 0.017 0.000 1.413 130 N CA 0.051 53.102 53.050 0.001 0.000 0.821 130 N CB 1.030 39.520 38.487 0.006 0.000 1.380 130 N HN 0.724 nan 8.380 nan 0.000 0.493 131 I N 0.534 121.127 120.570 0.038 0.000 2.441 131 I HA 0.410 4.580 4.170 -0.000 0.000 0.295 131 I C 1.099 177.265 176.117 0.081 0.000 0.994 131 I CA -0.522 60.827 61.300 0.082 0.000 1.144 131 I CB 2.026 40.125 38.000 0.165 0.000 1.314 131 I HN -0.083 nan 8.210 nan 0.000 0.445 132 A N 3.833 126.700 122.820 0.079 0.000 2.275 132 A HA 0.184 4.504 4.320 -0.000 0.000 0.212 132 A C 0.750 178.396 177.584 0.103 0.000 1.201 132 A CA 0.228 52.310 52.037 0.074 0.000 0.843 132 A CB -0.155 18.883 19.000 0.063 0.000 0.873 132 A HN 0.716 nan 8.150 nan 0.000 0.492 133 S N -1.807 113.971 115.700 0.130 0.000 2.513 133 S HA 0.792 5.262 4.470 -0.000 0.000 0.299 133 S C -0.996 173.740 174.600 0.227 0.000 1.087 133 S CA -0.636 57.648 58.200 0.140 0.000 1.012 133 S CB 1.535 64.803 63.200 0.112 0.000 1.044 133 S HN 0.346 nan 8.310 nan 0.000 0.485 134 Y N 0.368 120.665 120.300 -0.006 0.000 2.725 134 Y HA 0.407 4.957 4.550 -0.000 0.000 0.333 134 Y C -1.106 174.768 175.900 -0.043 0.000 1.242 134 Y CA -0.748 57.342 58.100 -0.017 0.000 1.059 134 Y CB 1.636 40.090 38.460 -0.011 0.000 1.306 134 Y HN 0.827 nan 8.280 nan 0.000 0.454 135 Q N 2.870 122.536 119.800 -0.223 0.000 2.361 135 Q HA 0.550 4.890 4.340 -0.000 0.000 0.250 135 Q C -1.802 174.230 176.000 0.053 0.000 1.023 135 Q CA -0.311 55.419 55.803 -0.122 0.000 0.915 135 Q CB 0.494 29.105 28.738 -0.213 0.000 1.238 135 Q HN 0.488 nan 8.270 nan 0.000 0.451 136 V N 2.978 122.885 119.914 -0.010 0.000 2.555 136 V HA 0.582 4.702 4.120 -0.000 0.000 0.302 136 V C -0.299 175.731 176.094 -0.107 0.000 1.038 136 V CA -0.497 61.764 62.300 -0.063 0.000 0.887 136 V CB 1.915 33.597 31.823 -0.234 0.000 0.991 136 V HN 0.747 nan 8.190 nan 0.000 0.434 137 S N 3.740 119.445 115.700 0.010 0.000 2.638 137 S HA 0.632 5.102 4.470 -0.000 0.000 0.274 137 S C -2.928 171.871 174.600 0.331 0.000 1.157 137 S CA -1.149 57.130 58.200 0.132 0.000 0.826 137 S CB 2.516 65.765 63.200 0.082 0.000 1.139 137 S HN 0.523 nan 8.310 nan 0.000 0.474 138 P HA 0.095 nan 4.420 nan 0.000 0.263 138 P C -0.604 176.799 177.300 0.172 0.000 1.175 138 P CA 0.727 63.965 63.100 0.230 0.000 0.761 138 P CB -0.208 31.570 31.700 0.130 0.000 0.794 139 N N 0.086 118.875 118.700 0.149 0.000 2.667 139 N HA -0.183 4.557 4.740 -0.000 0.000 0.263 139 N C -0.454 175.132 175.510 0.127 0.000 1.038 139 N CA 0.884 54.002 53.050 0.113 0.000 0.749 139 N CB -0.894 37.636 38.487 0.072 0.000 0.892 139 N HN 0.463 nan 8.380 nan 0.000 0.546 140 D N -0.728 119.779 120.400 0.180 0.000 2.549 140 D HA 0.692 5.332 4.640 -0.000 0.000 0.270 140 D C -0.047 176.340 176.300 0.145 0.000 1.181 140 D CA -0.327 53.768 54.000 0.158 0.000 1.070 140 D CB 1.269 42.176 40.800 0.178 0.000 1.154 140 D HN -0.074 nan 8.370 nan 0.000 0.602 141 V N 0.738 120.723 119.914 0.118 0.000 2.612 141 V HA 0.235 4.355 4.120 -0.000 0.000 0.301 141 V C -0.536 175.613 176.094 0.090 0.000 1.059 141 V CA -0.836 61.523 62.300 0.099 0.000 0.886 141 V CB 1.968 33.831 31.823 0.068 0.000 1.007 141 V HN 0.247 nan 8.190 nan 0.000 0.426 142 V N 3.898 123.882 119.914 0.118 0.000 2.432 142 V HA 0.576 4.696 4.120 -0.000 0.000 0.275 142 V C 0.302 176.457 176.094 0.100 0.000 1.043 142 V CA 0.169 62.540 62.300 0.117 0.000 0.925 142 V CB 1.557 33.494 31.823 0.189 0.000 0.985 142 V HN 0.927 nan 8.190 nan 0.000 0.466 143 S N 5.345 121.066 115.700 0.035 0.000 2.538 143 S HA 0.644 5.114 4.470 -0.000 0.000 0.288 143 S C -0.646 173.919 174.600 -0.059 0.000 1.108 143 S CA -0.526 57.675 58.200 0.002 0.000 0.971 143 S CB 1.637 64.832 63.200 -0.008 0.000 1.041 143 S HN 0.418 nan 8.310 nan 0.000 0.483 144 I N 3.187 123.690 120.570 -0.112 0.000 2.612 144 I HA 0.408 4.578 4.170 -0.000 0.000 0.295 144 I C 1.009 177.066 176.117 -0.100 0.000 1.011 144 I CA -0.616 60.581 61.300 -0.172 0.000 1.326 144 I CB 0.846 38.672 38.000 -0.291 0.000 1.427 144 I HN 0.752 nan 8.210 nan 0.000 0.537 145 R N 3.089 123.535 120.500 -0.091 0.000 2.602 145 R HA 0.434 4.774 4.340 -0.000 0.000 0.237 145 R C 0.600 176.867 176.300 -0.055 0.000 1.219 145 R CA -0.500 55.564 56.100 -0.060 0.000 1.121 145 R CB 0.569 30.840 30.300 -0.048 0.000 1.408 145 R HN 0.405 nan 8.270 nan 0.000 0.559 146 E N 1.318 121.494 120.200 -0.039 0.000 2.028 146 E HA -0.271 4.079 4.350 -0.000 0.000 0.217 146 E C 0.635 177.214 176.600 -0.036 0.000 1.039 146 E CA 2.381 58.761 56.400 -0.033 0.000 0.882 146 E CB -0.434 29.252 29.700 -0.023 0.000 0.794 146 E HN 0.697 nan 8.360 nan 0.000 0.488 147 K N 0.360 120.741 120.400 -0.032 0.000 3.277 147 K HA 0.352 4.671 4.320 -0.000 0.000 0.291 147 K C 0.329 176.905 176.600 -0.040 0.000 0.994 147 K CA 0.660 56.928 56.287 -0.032 0.000 1.147 147 K CB 0.173 32.658 32.500 -0.025 0.000 1.185 147 K HN 0.200 nan 8.250 nan 0.000 0.422 148 A N 0.998 123.785 122.820 -0.055 0.000 2.664 148 A HA 0.117 4.437 4.320 -0.000 0.000 0.222 148 A C 0.633 178.163 177.584 -0.090 0.000 1.320 148 A CA -0.510 51.482 52.037 -0.075 0.000 1.029 148 A CB 0.371 19.311 19.000 -0.099 0.000 1.318 148 A HN 0.324 nan 8.150 nan 0.000 0.589 149 K N 0.369 120.726 120.400 -0.072 0.000 2.520 149 K HA 0.206 4.526 4.320 -0.000 0.000 0.205 149 K C 0.624 177.199 176.600 -0.043 0.000 1.035 149 K CA 0.030 56.280 56.287 -0.061 0.000 1.188 149 K CB 0.339 32.809 32.500 -0.050 0.000 0.894 149 K HN 0.054 nan 8.250 nan 0.000 0.497 150 K N 0.303 120.678 120.400 -0.042 0.000 2.462 150 K HA 0.109 4.429 4.320 -0.000 0.000 0.201 150 K C 0.440 177.021 176.600 -0.031 0.000 1.268 150 K CA 0.378 56.646 56.287 -0.032 0.000 0.933 150 K CB 0.501 32.984 32.500 -0.029 0.000 1.162 150 K HN 0.153 nan 8.250 nan 0.000 0.527 151 Q N 0.632 120.410 119.800 -0.037 0.000 2.421 151 Q HA 0.125 4.465 4.340 -0.000 0.000 0.255 151 Q C 0.486 176.470 176.000 -0.026 0.000 1.013 151 Q CA 0.202 55.986 55.803 -0.033 0.000 0.895 151 Q CB 0.842 29.560 28.738 -0.034 0.000 1.271 151 Q HN -0.069 nan 8.270 nan 0.000 0.460 152 S N 0.696 116.384 115.700 -0.019 0.000 2.540 152 S HA 0.060 4.530 4.470 -0.000 0.000 0.218 152 S C 1.275 175.872 174.600 -0.005 0.000 0.977 152 S CA -0.092 58.101 58.200 -0.012 0.000 0.918 152 S CB 0.200 63.393 63.200 -0.011 0.000 0.806 152 S HN 0.474 nan 8.310 nan 0.000 0.496 153 R N 0.931 121.428 120.500 -0.004 0.000 2.075 153 R HA 0.015 4.355 4.340 -0.000 0.000 0.226 153 R C 1.802 178.112 176.300 0.016 0.000 1.114 153 R CA 1.087 57.192 56.100 0.009 0.000 0.972 153 R CB -0.222 30.087 30.300 0.015 0.000 0.869 153 R HN 0.231 nan 8.270 nan 0.000 0.437 154 V N 2.087 122.000 119.914 -0.001 0.000 2.255 154 V HA -0.294 3.826 4.120 -0.000 0.000 0.247 154 V C 2.201 178.309 176.094 0.023 0.000 1.051 154 V CA 1.793 64.090 62.300 -0.006 0.000 1.018 154 V CB -0.504 31.276 31.823 -0.072 0.000 0.641 154 V HN 0.279 nan 8.190 nan 0.000 0.445 155 K N 1.163 121.569 120.400 0.010 0.000 2.059 155 K HA -0.165 4.155 4.320 -0.000 0.000 0.212 155 K C 2.092 178.706 176.600 0.022 0.000 1.050 155 K CA 1.869 58.167 56.287 0.018 0.000 0.927 155 K CB -1.155 31.347 32.500 0.004 0.000 0.714 155 K HN 0.518 nan 8.250 nan 0.000 0.447 156 A N 0.565 123.395 122.820 0.017 0.000 2.264 156 A HA 0.148 4.468 4.320 -0.000 0.000 0.207 156 A C 1.796 179.391 177.584 0.019 0.000 1.196 156 A CA 1.336 53.382 52.037 0.016 0.000 0.778 156 A CB -0.366 18.643 19.000 0.015 0.000 0.779 156 A HN 0.315 nan 8.150 nan 0.000 0.483 157 A N -1.292 121.546 122.820 0.030 0.000 2.419 157 A HA 0.419 4.739 4.320 -0.000 0.000 0.233 157 A C 1.544 179.131 177.584 0.005 0.000 1.217 157 A CA -0.050 52.001 52.037 0.023 0.000 0.944 157 A CB -0.007 19.028 19.000 0.058 0.000 1.025 157 A HN 0.357 nan 8.150 nan 0.000 0.524 158 L N 0.133 121.371 121.223 0.026 0.000 2.291 158 L HA -0.094 4.246 4.340 -0.000 0.000 0.214 158 L C 2.083 178.936 176.870 -0.028 0.000 1.120 158 L CA 0.675 55.519 54.840 0.006 0.000 0.799 158 L CB -0.448 41.633 42.059 0.035 0.000 0.925 158 L HN 0.398 nan 8.230 nan 0.000 0.446 159 E N 0.598 120.785 120.200 -0.022 0.000 2.021 159 E HA -0.288 4.062 4.350 -0.000 0.000 0.200 159 E C 2.134 178.706 176.600 -0.047 0.000 1.015 159 E CA 1.275 57.660 56.400 -0.026 0.000 0.824 159 E CB -0.677 29.014 29.700 -0.014 0.000 0.762 159 E HN 0.291 nan 8.360 nan 0.000 0.454 160 L N 0.833 122.021 121.223 -0.059 0.000 2.265 160 L HA -0.052 4.288 4.340 -0.000 0.000 0.215 160 L C 2.190 178.979 176.870 -0.135 0.000 1.117 160 L CA 1.501 56.289 54.840 -0.088 0.000 0.782 160 L CB -0.443 41.560 42.059 -0.094 0.000 0.914 160 L HN 0.122 nan 8.230 nan 0.000 0.441 161 A N -0.901 121.832 122.820 -0.145 0.000 1.969 161 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 161 A C 2.085 179.580 177.584 -0.149 0.000 1.169 161 A CA 1.476 53.402 52.037 -0.185 0.000 0.635 161 A CB -0.444 18.445 19.000 -0.185 0.000 0.810 161 A HN 0.580 nan 8.150 nan 0.000 0.445 162 E N -0.199 119.939 120.200 -0.103 0.000 2.418 162 E HA -0.118 4.232 4.350 -0.000 0.000 0.197 162 E C 1.073 177.627 176.600 -0.077 0.000 1.026 162 E CA 0.853 57.205 56.400 -0.080 0.000 0.862 162 E CB -0.029 29.638 29.700 -0.056 0.000 0.799 162 E HN 0.767 nan 8.360 nan 0.000 0.518 163 Q N 0.222 119.969 119.800 -0.087 0.000 2.172 163 Q HA 0.262 4.602 4.340 -0.000 0.000 0.217 163 Q C -0.321 175.624 176.000 -0.092 0.000 0.832 163 Q CA -0.022 55.736 55.803 -0.074 0.000 1.010 163 Q CB 0.790 29.495 28.738 -0.055 0.000 1.133 163 Q HN -0.043 nan 8.270 nan 0.000 0.489 164 R N 0.116 120.540 120.500 -0.126 0.000 2.584 164 R HA 0.079 4.419 4.340 -0.000 0.000 0.276 164 R C -0.032 176.178 176.300 -0.150 0.000 1.046 164 R CA -0.373 55.636 56.100 -0.151 0.000 0.906 164 R CB 1.192 31.351 30.300 -0.236 0.000 1.215 164 R HN 0.083 nan 8.270 nan 0.000 0.449 165 E N 1.869 121.992 120.200 -0.128 0.000 2.152 165 E HA -0.014 4.336 4.350 -0.000 0.000 0.192 165 E C -0.463 176.040 176.600 -0.162 0.000 0.983 165 E CA 0.556 56.885 56.400 -0.118 0.000 0.818 165 E CB 0.175 29.824 29.700 -0.085 0.000 0.758 165 E HN 0.248 nan 8.360 nan 0.000 0.467 166 K N 0.113 120.392 120.400 -0.202 0.000 6.750 166 K HA -0.066 4.254 4.320 -0.000 0.000 0.600 166 K C -2.671 173.724 176.600 -0.342 0.000 2.563 166 K CA 0.398 56.523 56.287 -0.270 0.000 2.004 166 K CB -1.738 30.602 32.500 -0.267 0.000 2.501 166 K HN 0.180 nan 8.250 nan 0.000 0.183 167 P HA 0.242 nan 4.420 nan 0.000 0.276 167 P C 0.701 177.584 177.300 -0.695 0.000 1.261 167 P CA -0.219 62.353 63.100 -0.879 0.000 0.800 167 P CB 0.469 31.078 31.700 -1.818 0.000 1.066 168 T N -4.566 109.656 114.554 -0.552 0.000 3.092 168 T HA 0.138 4.488 4.350 -0.000 0.000 0.258 168 T C 0.278 174.917 174.700 -0.101 0.000 1.031 168 T CA -0.174 61.800 62.100 -0.210 0.000 0.925 168 T CB -0.767 68.071 68.868 -0.050 0.000 1.036 168 T HN 0.593 nan 8.240 nan 0.000 0.544 169 W N 1.877 123.087 121.300 -0.150 0.000 3.005 169 W HA 0.667 5.327 4.660 -0.000 0.000 0.374 169 W C -0.653 175.639 176.519 -0.378 0.000 1.076 169 W CA -1.219 55.990 57.345 -0.227 0.000 1.794 169 W CB -0.263 29.064 29.460 -0.222 0.000 1.113 169 W HN 0.124 nan 8.180 nan 0.000 0.584 170 L N -1.004 119.973 121.223 -0.410 0.000 2.401 170 L HA 0.630 4.970 4.340 -0.000 0.000 0.266 170 L C -0.212 176.519 176.870 -0.231 0.000 0.991 170 L CA -1.712 52.904 54.840 -0.372 0.000 0.818 170 L CB 1.350 43.179 42.059 -0.383 0.000 1.321 170 L HN -0.138 nan 8.230 nan 0.000 0.413 171 E N 0.851 120.971 120.200 -0.134 0.000 2.390 171 E HA 0.483 4.833 4.350 -0.000 0.000 0.261 171 E C -0.936 175.604 176.600 -0.100 0.000 1.076 171 E CA -0.359 55.982 56.400 -0.098 0.000 0.905 171 E CB 2.044 31.716 29.700 -0.047 0.000 0.984 171 E HN 0.503 nan 8.360 nan 0.000 0.427 172 V N 2.298 122.149 119.914 -0.104 0.000 2.623 172 V HA 0.329 4.449 4.120 -0.000 0.000 0.304 172 V C -1.792 174.261 176.094 -0.068 0.000 1.054 172 V CA -0.528 61.701 62.300 -0.119 0.000 0.882 172 V CB 2.095 33.800 31.823 -0.198 0.000 1.002 172 V HN 0.684 nan 8.190 nan 0.000 0.424 173 D N 4.567 124.958 120.400 -0.015 0.000 2.757 173 D HA 0.780 5.420 4.640 -0.000 0.000 0.249 173 D C 0.194 176.550 176.300 0.094 0.000 1.168 173 D CA 0.301 54.318 54.000 0.028 0.000 0.870 173 D CB 2.430 43.254 40.800 0.040 0.000 1.411 173 D HN 0.687 nan 8.370 nan 0.000 0.525 174 A N 2.189 125.052 122.820 0.071 0.000 2.456 174 A HA 0.402 4.721 4.320 -0.000 0.000 0.237 174 A C 1.556 179.192 177.584 0.087 0.000 1.217 174 A CA 0.547 52.663 52.037 0.132 0.000 0.962 174 A CB 0.424 19.468 19.000 0.072 0.000 1.079 174 A HN 0.541 nan 8.150 nan 0.000 0.536 175 G N -0.313 108.517 108.800 0.050 0.000 2.683 175 G HA2 0.110 4.070 3.960 -0.000 0.000 0.213 175 G HA3 0.110 4.070 3.960 -0.000 0.000 0.213 175 G C 1.115 176.029 174.900 0.024 0.000 1.142 175 G CA 0.533 45.650 45.100 0.028 0.000 0.793 175 G HN 0.394 nan 8.290 nan 0.000 0.534 176 K N -0.994 119.426 120.400 0.033 0.000 2.554 176 K HA 0.229 4.549 4.320 -0.000 0.000 0.211 176 K C -0.088 176.527 176.600 0.025 0.000 1.226 176 K CA -0.436 55.865 56.287 0.022 0.000 1.025 176 K CB 0.860 33.372 32.500 0.020 0.000 1.021 176 K HN 0.106 nan 8.250 nan 0.000 0.600 177 M N 1.701 121.340 119.600 0.064 0.000 2.632 177 M HA -0.224 4.256 4.480 -0.000 0.000 0.184 177 M C -0.359 175.984 176.300 0.071 0.000 0.976 177 M CA 0.954 56.296 55.300 0.070 0.000 0.612 177 M CB -1.252 31.291 32.600 -0.095 0.000 1.181 177 M HN 0.123 nan 8.290 nan 0.000 0.840 178 E N 0.093 120.395 120.200 0.171 0.000 4.448 178 E HA 0.893 5.243 4.350 -0.000 0.000 0.159 178 E C 0.615 177.333 176.600 0.197 0.000 1.117 178 E CA 0.268 56.754 56.400 0.144 0.000 0.873 178 E CB 0.008 29.755 29.700 0.079 0.000 1.896 178 E HN 0.855 nan 8.360 nan 0.000 0.412 179 G N 1.142 110.008 108.800 0.109 0.000 2.788 179 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.686 179 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.686 179 G C -0.256 174.699 174.900 0.092 0.000 1.147 179 G CA -0.160 44.983 45.100 0.072 0.000 0.755 179 G HN 0.600 nan 8.290 nan 0.000 0.634 180 T N -0.892 113.703 114.554 0.068 0.000 2.885 180 T HA 0.658 5.008 4.350 -0.000 0.000 0.285 180 T C -0.037 174.726 174.700 0.104 0.000 1.019 180 T CA -0.692 61.469 62.100 0.101 0.000 1.010 180 T CB 1.952 70.863 68.868 0.071 0.000 1.022 180 T HN 1.370 nan 8.240 nan 0.000 0.466 181 F N 2.926 122.916 119.950 0.067 0.000 2.660 181 F HA 0.282 4.809 4.527 -0.000 0.000 0.342 181 F C 1.711 177.580 175.800 0.116 0.000 1.195 181 F CA -1.211 56.851 58.000 0.104 0.000 1.300 181 F CB -0.066 39.010 39.000 0.125 0.000 1.616 181 F HN 0.764 nan 8.300 nan 0.000 0.592 182 K N 1.087 121.422 120.400 -0.107 0.000 2.211 182 K HA -0.051 4.269 4.320 -0.000 0.000 0.203 182 K C 0.465 177.049 176.600 -0.028 0.000 1.050 182 K CA 0.838 57.111 56.287 -0.023 0.000 0.945 182 K CB 0.061 32.544 32.500 -0.029 0.000 0.732 182 K HN 0.522 nan 8.250 nan 0.000 0.451 183 R N 0.233 120.657 120.500 -0.127 0.000 2.781 183 R HA 0.266 4.606 4.340 -0.000 0.000 0.268 183 R C -1.329 174.924 176.300 -0.078 0.000 1.047 183 R CA -1.357 54.719 56.100 -0.040 0.000 0.925 183 R CB 0.464 30.759 30.300 -0.008 0.000 1.246 183 R HN -0.162 nan 8.270 nan 0.000 0.456 184 K N 0.571 120.955 120.400 -0.027 0.000 2.295 184 K HA 0.268 4.588 4.320 -0.000 0.000 0.270 184 K C -2.453 173.929 176.600 -0.364 0.000 1.011 184 K CA -1.735 54.515 56.287 -0.062 0.000 0.953 184 K CB 0.072 32.537 32.500 -0.058 0.000 0.956 184 K HN 0.326 nan 8.250 nan 0.000 0.477 185 P HA -0.037 nan 4.420 nan 0.000 0.269 185 P C -0.864 175.778 177.300 -1.097 0.000 1.200 185 P CA 0.394 62.444 63.100 -1.750 0.000 0.779 185 P CB 0.251 31.346 31.700 -1.010 0.000 0.841 186 E N 0.698 120.152 120.200 -1.243 0.000 2.212 186 E HA 0.442 4.792 4.350 -0.000 0.000 0.268 186 E C 0.273 176.671 176.600 -0.337 0.000 0.902 186 E CA -0.411 55.734 56.400 -0.424 0.000 0.779 186 E CB 1.473 31.139 29.700 -0.057 0.000 1.172 186 E HN 0.233 nan 8.360 nan 0.000 0.409 187 R N 0.478 120.891 120.500 -0.144 0.000 2.538 187 R HA 0.066 4.406 4.340 -0.000 0.000 0.372 187 R C 0.886 177.186 176.300 -0.000 0.000 0.950 187 R CA 0.340 56.411 56.100 -0.049 0.000 1.168 187 R CB 0.485 30.759 30.300 -0.043 0.000 1.542 187 R HN 0.512 nan 8.270 nan 0.000 0.536 188 S N 1.078 116.777 115.700 -0.003 0.000 2.528 188 S HA -0.142 4.328 4.470 -0.000 0.000 0.244 188 S C 0.792 175.416 174.600 0.040 0.000 0.982 188 S CA 1.586 59.797 58.200 0.017 0.000 0.953 188 S CB -0.158 63.052 63.200 0.016 0.000 0.754 188 S HN 0.443 nan 8.310 nan 0.000 0.529 189 D N -0.954 119.483 120.400 0.062 0.000 2.583 189 D HA 0.163 4.803 4.640 -0.000 0.000 0.282 189 D C 0.706 177.073 176.300 0.112 0.000 1.485 189 D CA -0.358 53.695 54.000 0.088 0.000 0.834 189 D CB -0.744 40.127 40.800 0.117 0.000 1.258 189 D HN 0.455 nan 8.370 nan 0.000 0.470 190 L N -0.269 121.017 121.223 0.105 0.000 2.749 190 L HA 0.310 4.650 4.340 -0.000 0.000 0.242 190 L C 0.301 177.228 176.870 0.095 0.000 1.103 190 L CA -0.038 54.876 54.840 0.123 0.000 0.906 190 L CB 0.578 42.728 42.059 0.152 0.000 1.228 190 L HN -0.143 nan 8.230 nan 0.000 0.517 191 S N 1.393 117.137 115.700 0.073 0.000 3.065 191 S HA 0.413 4.883 4.470 -0.000 0.000 0.311 191 S C 0.769 175.397 174.600 0.047 0.000 1.204 191 S CA 0.276 58.513 58.200 0.060 0.000 1.040 191 S CB 0.604 63.832 63.200 0.047 0.000 1.436 191 S HN 0.366 nan 8.310 nan 0.000 0.532 192 A N 2.551 125.399 122.820 0.047 0.000 2.733 192 A HA 0.336 4.656 4.320 -0.000 0.000 0.232 192 A C 0.519 178.120 177.584 0.028 0.000 1.251 192 A CA -0.167 51.892 52.037 0.038 0.000 1.015 192 A CB 0.391 19.420 19.000 0.048 0.000 1.291 192 A HN 0.677 nan 8.150 nan 0.000 0.595 193 D N -1.069 119.349 120.400 0.030 0.000 2.619 193 D HA 0.243 4.882 4.640 -0.000 0.000 0.300 193 D C -0.377 175.935 176.300 0.021 0.000 1.502 193 D CA -0.007 54.003 54.000 0.016 0.000 0.865 193 D CB -0.415 40.390 40.800 0.008 0.000 1.343 193 D HN 0.261 nan 8.370 nan 0.000 0.447 194 I N 0.359 120.950 120.570 0.035 0.000 2.478 194 I HA 0.413 4.583 4.170 -0.000 0.000 0.287 194 I C -1.000 175.143 176.117 0.044 0.000 1.042 194 I CA -1.001 60.330 61.300 0.051 0.000 1.067 194 I CB 1.813 39.862 38.000 0.082 0.000 1.233 194 I HN -0.120 nan 8.210 nan 0.000 0.431 195 N N 4.286 123.012 118.700 0.042 0.000 2.558 195 N HA 0.254 4.994 4.740 -0.000 0.000 0.242 195 N C 0.467 176.029 175.510 0.088 0.000 0.979 195 N CA -0.323 52.747 53.050 0.034 0.000 0.931 195 N CB 1.183 39.675 38.487 0.008 0.000 1.122 195 N HN 0.430 nan 8.380 nan 0.000 0.508 196 E N 0.887 121.168 120.200 0.134 0.000 2.150 196 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 196 E C 0.787 177.542 176.600 0.259 0.000 0.985 196 E CA 1.214 57.738 56.400 0.206 0.000 0.814 196 E CB -0.070 29.768 29.700 0.230 0.000 0.752 196 E HN 0.602 nan 8.360 nan 0.000 0.466 197 H N 0.166 119.271 119.070 0.058 0.000 2.421 197 H HA -0.047 4.509 4.556 -0.000 0.000 0.298 197 H C 1.878 177.229 175.328 0.039 0.000 1.087 197 H CA 1.005 57.083 56.048 0.049 0.000 1.330 197 H CB -0.252 29.532 29.762 0.037 0.000 1.388 197 H HN 0.092 nan 8.280 nan 0.000 0.526 198 L N 1.238 122.554 121.223 0.154 0.000 1.948 198 L HA -0.139 4.201 4.340 -0.000 0.000 0.212 198 L C 2.241 179.135 176.870 0.041 0.000 1.074 198 L CA 2.152 57.035 54.840 0.073 0.000 0.753 198 L CB -0.962 41.121 42.059 0.040 0.000 0.888 198 L HN 0.407 nan 8.230 nan 0.000 0.432 199 I N -1.787 118.809 120.570 0.044 0.000 2.264 199 I HA -0.198 3.972 4.170 -0.000 0.000 0.248 199 I C 2.509 178.647 176.117 0.034 0.000 1.111 199 I CA 1.562 62.855 61.300 -0.011 0.000 1.382 199 I CB -0.924 37.090 38.000 0.025 0.000 1.060 199 I HN 0.153 nan 8.210 nan 0.000 0.418 200 V N 0.994 120.990 119.914 0.136 0.000 3.041 200 V HA -0.118 4.002 4.120 -0.000 0.000 0.260 200 V C 2.510 178.643 176.094 0.066 0.000 1.105 200 V CA 1.550 63.943 62.300 0.154 0.000 1.125 200 V CB -0.616 31.298 31.823 0.151 0.000 0.730 200 V HN 0.472 nan 8.190 nan 0.000 0.479 201 E N 0.280 120.503 120.200 0.038 0.000 2.046 201 E HA -0.106 4.244 4.350 -0.000 0.000 0.190 201 E C 2.065 178.664 176.600 -0.002 0.000 0.982 201 E CA 1.594 58.005 56.400 0.017 0.000 0.800 201 E CB -0.238 29.473 29.700 0.019 0.000 0.756 201 E HN 0.638 nan 8.360 nan 0.000 0.449 202 L N -0.413 120.787 121.223 -0.037 0.000 1.994 202 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 202 L C 2.628 179.456 176.870 -0.069 0.000 1.071 202 L CA 1.516 56.306 54.840 -0.082 0.000 0.745 202 L CB -0.898 41.063 42.059 -0.164 0.000 0.892 202 L HN 0.175 nan 8.230 nan 0.000 0.431 203 Y N 0.253 120.415 120.300 -0.230 0.000 2.228 203 Y HA -0.218 4.332 4.550 -0.000 0.000 0.285 203 Y C 1.760 177.504 175.900 -0.260 0.000 1.178 203 Y CA 0.329 58.212 58.100 -0.362 0.000 1.202 203 Y CB -0.247 37.716 38.460 -0.827 0.000 0.974 203 Y HN 0.122 nan 8.280 nan 0.000 0.527 204 S N 0.684 116.385 115.700 0.002 0.000 2.576 204 S HA 0.160 4.630 4.470 -0.000 0.000 0.276 204 S C 0.109 174.719 174.600 0.018 0.000 1.339 204 S CA -0.826 57.387 58.200 0.020 0.000 1.039 204 S CB 0.771 63.990 63.200 0.032 0.000 0.902 204 S HN 0.208 nan 8.310 nan 0.000 0.516 205 K N 0.000 120.414 120.400 0.024 0.000 2.780 205 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 205 K CA 0.000 56.299 56.287 0.020 0.000 0.838 205 K CB 0.000 32.512 32.500 0.020 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543