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 2i76_1_B DATA FIRST_RESID 2 DATA SEQUENCE VLNFVGTGTL TRFFLECLKX XXXIGYILSR SIDRARNLAE VYGGKAATLE DATA SEQUENCE KHPEXXXVVF VIVPDRYIKT VANHLNLGDA VLVHCSGFLS SEIFKKSGRA DATA SEQUENCE SIHPNFSFXX LEKALEXKDQ IVFGLEGDER GLPIVKKIAE EISGKYFVIX DATA SEQUENCE XEKKKAYHLA AVIASNFPVA LAYLSKRIYT LLGLDEPELL IHTLXKGVAD DATA SEQUENCE NIKKXRVECS LTGPVKRGDW QVVEEERREY EKIFGNTVLY DEIVKLLREV DATA SEQUENCE AES VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.079 176.094 -0.024 0.000 1.182 2 V CA 0.000 62.291 62.300 -0.015 0.000 1.235 2 V CB 0.000 31.813 31.823 -0.017 0.000 1.184 3 L N 2.583 123.801 121.223 -0.007 0.000 2.737 3 L HA 0.079 4.418 4.340 -0.002 0.000 0.279 3 L C 0.457 177.306 176.870 -0.036 0.000 1.200 3 L CA 1.055 55.865 54.840 -0.049 0.000 0.952 3 L CB -0.165 41.941 42.059 0.078 0.000 1.240 3 L HN 0.516 nan 8.230 nan 0.000 0.486 4 N N 4.007 122.612 118.700 -0.159 0.000 2.392 4 N HA 0.487 5.226 4.740 -0.002 0.000 0.283 4 N C -0.973 174.464 175.510 -0.121 0.000 1.003 4 N CA -0.352 52.684 53.050 -0.022 0.000 0.892 4 N CB 1.813 40.300 38.487 -0.000 0.000 1.193 4 N HN 0.234 nan 8.380 nan 0.000 0.487 5 F N 0.638 120.696 119.950 0.180 0.000 2.467 5 F HA 0.296 4.822 4.527 -0.002 0.000 0.336 5 F C 1.210 177.096 175.800 0.143 0.000 1.123 5 F CA -0.787 57.329 58.000 0.193 0.000 0.964 5 F CB 1.579 40.651 39.000 0.121 0.000 1.136 5 F HN 0.166 nan 8.300 nan 0.000 0.447 6 V N 2.339 122.430 119.914 0.295 0.000 3.542 6 V HA 0.308 4.427 4.120 -0.002 0.000 0.296 6 V C 0.798 177.001 176.094 0.182 0.000 1.364 6 V CA 0.094 62.512 62.300 0.197 0.000 1.118 6 V CB -0.200 31.704 31.823 0.135 0.000 0.972 6 V HN 0.817 nan 8.190 nan 0.000 0.430 7 G N -0.811 108.118 108.800 0.214 0.000 2.513 7 G HA2 0.501 4.460 3.960 -0.002 0.000 0.317 7 G HA3 0.501 4.460 3.960 -0.002 0.000 0.317 7 G C -0.636 174.333 174.900 0.116 0.000 1.277 7 G CA -0.232 44.963 45.100 0.159 0.000 0.955 7 G HN 0.031 nan 8.290 nan 0.000 0.484 8 T N 1.092 115.696 114.554 0.084 0.000 2.910 8 T HA 0.676 5.025 4.350 -0.002 0.000 0.323 8 T C 0.264 174.992 174.700 0.046 0.000 1.091 8 T CA 0.344 62.477 62.100 0.055 0.000 0.960 8 T CB 0.421 69.322 68.868 0.054 0.000 1.024 8 T HN 1.309 nan 8.240 nan 0.000 0.509 9 G N 1.929 110.745 108.800 0.027 0.000 2.378 9 G HA2 0.293 4.252 3.960 -0.002 0.000 0.302 9 G HA3 0.293 4.252 3.960 -0.002 0.000 0.302 9 G C -0.520 174.378 174.900 -0.002 0.000 1.669 9 G CA -1.030 44.087 45.100 0.028 0.000 0.920 9 G HN 0.396 nan 8.290 nan 0.000 0.697 10 T N 1.653 116.207 114.554 0.001 0.000 2.830 10 T HA 0.269 4.618 4.350 -0.002 0.000 0.282 10 T C 1.093 175.709 174.700 -0.140 0.000 1.024 10 T CA 1.851 63.932 62.100 -0.032 0.000 1.144 10 T CB 0.664 69.559 68.868 0.044 0.000 1.035 10 T HN 1.814 nan 8.240 nan 0.000 0.507 11 L N 2.787 123.854 121.223 -0.260 0.000 1.693 11 L HA -0.186 4.153 4.340 -0.002 0.000 0.502 11 L C 2.051 178.800 176.870 -0.201 0.000 0.741 11 L CA 2.346 56.891 54.840 -0.491 0.000 2.908 11 L CB -1.757 40.060 42.059 -0.402 0.000 0.905 11 L HN 0.801 nan 8.230 nan 0.000 0.684 12 T N -1.935 112.562 114.554 -0.095 0.000 2.896 12 T HA -0.015 4.334 4.350 -0.002 0.000 0.263 12 T C 1.790 176.216 174.700 -0.457 0.000 1.050 12 T CA 1.305 63.300 62.100 -0.174 0.000 1.140 12 T CB -0.365 68.417 68.868 -0.143 0.000 0.877 12 T HN 0.473 nan 8.240 nan 0.000 0.457 13 R N -0.280 120.019 120.500 -0.334 0.000 2.127 13 R HA 0.008 4.346 4.340 -0.002 0.000 0.238 13 R C 2.153 178.273 176.300 -0.299 0.000 1.134 13 R CA 1.590 57.460 56.100 -0.384 0.000 0.975 13 R CB -0.628 29.585 30.300 -0.144 0.000 0.865 13 R HN 0.524 nan 8.270 nan 0.000 0.447 14 F N 0.835 120.557 119.950 -0.381 0.000 2.060 14 F HA -0.189 4.337 4.527 -0.002 0.000 0.295 14 F C 1.799 177.397 175.800 -0.338 0.000 1.120 14 F CA 1.410 59.193 58.000 -0.362 0.000 1.205 14 F CB -0.408 38.241 39.000 -0.585 0.000 0.986 14 F HN -0.199 nan 8.300 nan 0.000 0.470 15 F N 0.848 120.726 119.950 -0.119 0.000 2.126 15 F HA -0.204 4.322 4.527 -0.002 0.000 0.299 15 F C 2.286 177.869 175.800 -0.361 0.000 1.096 15 F CA 1.482 59.357 58.000 -0.208 0.000 1.255 15 F CB -1.283 37.696 39.000 -0.034 0.000 0.997 15 F HN 0.005 nan 8.300 nan 0.000 0.479 16 L N -0.252 120.674 121.223 -0.495 0.000 1.944 16 L HA -0.270 4.069 4.340 -0.002 0.000 0.218 16 L C 2.525 179.279 176.870 -0.193 0.000 1.075 16 L CA 1.939 56.437 54.840 -0.569 0.000 0.767 16 L CB -0.867 40.426 42.059 -1.278 0.000 0.890 16 L HN 0.053 nan 8.230 nan 0.000 0.434 17 E N -0.547 119.561 120.200 -0.154 0.000 2.301 17 E HA -0.222 4.127 4.350 -0.002 0.000 0.202 17 E C 1.780 178.363 176.600 -0.029 0.000 1.017 17 E CA 1.712 58.205 56.400 0.156 0.000 0.831 17 E CB -0.152 29.613 29.700 0.108 0.000 0.742 17 E HN 0.536 nan 8.360 nan 0.000 0.491 18 C N -1.254 117.959 119.300 -0.145 0.000 3.544 18 C HA 0.175 4.634 4.460 -0.002 0.000 0.276 18 C C 1.467 176.450 174.990 -0.012 0.000 1.526 18 C CA -0.257 58.683 59.018 -0.131 0.000 1.636 18 C CB -1.050 26.538 27.740 -0.253 0.000 1.986 18 C HN 0.275 nan 8.230 nan 0.000 0.666 19 L N 2.380 123.629 121.223 0.043 0.000 3.301 19 L HA 0.085 4.424 4.340 -0.002 0.000 0.269 19 L C 0.813 177.744 176.870 0.101 0.000 1.240 19 L CA 0.999 55.895 54.840 0.093 0.000 1.038 19 L CB -2.090 40.065 42.059 0.160 0.000 1.406 19 L HN 0.317 nan 8.230 nan 0.000 0.409 26 G N 4.975 113.793 108.800 0.030 0.000 2.948 26 G HA2 0.145 4.103 3.960 -0.002 0.000 0.174 26 G HA3 0.145 4.103 3.960 -0.002 0.000 0.174 26 G C -0.487 174.344 174.900 -0.115 0.000 1.839 26 G CA 0.555 45.621 45.100 -0.057 0.000 0.908 26 G HN 0.442 nan 8.290 nan 0.000 0.419 27 Y N -0.912 119.437 120.300 0.081 0.000 2.453 27 Y HA 0.631 5.179 4.550 -0.002 0.000 0.326 27 Y C 0.265 176.249 175.900 0.140 0.000 1.186 27 Y CA -0.501 57.654 58.100 0.092 0.000 1.200 27 Y CB 1.942 40.438 38.460 0.061 0.000 1.247 27 Y HN 0.041 nan 8.280 nan 0.000 0.482 28 I N 3.731 124.494 120.570 0.321 0.000 2.439 28 I HA 0.224 4.393 4.170 -0.002 0.000 0.283 28 I C -1.497 174.742 176.117 0.203 0.000 1.023 28 I CA -0.596 60.855 61.300 0.251 0.000 1.100 28 I CB 0.965 39.069 38.000 0.174 0.000 1.238 28 I HN 0.244 nan 8.210 nan 0.000 0.445 29 L N 5.786 127.115 121.223 0.176 0.000 2.331 29 L HA 0.683 5.022 4.340 -0.002 0.000 0.275 29 L C 0.152 177.082 176.870 0.100 0.000 1.022 29 L CA -0.287 54.623 54.840 0.117 0.000 0.812 29 L CB 1.807 43.915 42.059 0.082 0.000 1.257 29 L HN 0.661 nan 8.230 nan 0.000 0.435 30 S N -0.118 115.626 115.700 0.072 0.000 2.550 30 S HA 0.640 5.109 4.470 -0.002 0.000 0.270 30 S C 0.427 175.049 174.600 0.038 0.000 1.145 30 S CA -0.255 57.979 58.200 0.058 0.000 0.852 30 S CB 1.627 64.862 63.200 0.058 0.000 1.119 30 S HN 0.699 nan 8.310 nan 0.000 0.465 31 R N 0.401 120.914 120.500 0.022 0.000 2.397 31 R HA 0.352 4.691 4.340 -0.002 0.000 0.213 31 R C 0.920 177.227 176.300 0.012 0.000 1.102 31 R CA 1.020 57.124 56.100 0.006 0.000 1.040 31 R CB -1.769 28.520 30.300 -0.018 0.000 0.844 31 R HN 1.844 nan 8.270 nan 0.000 0.478 32 S N -1.553 114.161 115.700 0.023 0.000 2.614 32 S HA 0.268 4.736 4.470 -0.002 0.000 0.259 32 S C 0.831 175.451 174.600 0.034 0.000 1.118 32 S CA -0.219 57.996 58.200 0.025 0.000 1.065 32 S CB 0.256 63.469 63.200 0.022 0.000 1.121 32 S HN 0.583 nan 8.310 nan 0.000 0.458 33 I N -0.491 120.101 120.570 0.036 0.000 2.229 33 I HA -0.270 3.899 4.170 -0.002 0.000 0.250 33 I C 1.654 177.799 176.117 0.046 0.000 1.096 33 I CA 1.674 63.002 61.300 0.046 0.000 1.358 33 I CB -0.810 37.217 38.000 0.045 0.000 1.047 33 I HN 0.525 nan 8.210 nan 0.000 0.422 34 D N 1.794 122.217 120.400 0.038 0.000 2.192 34 D HA -0.257 4.382 4.640 -0.002 0.000 0.189 34 D C 2.280 178.605 176.300 0.042 0.000 1.007 34 D CA 2.308 56.330 54.000 0.036 0.000 0.859 34 D CB -0.329 40.489 40.800 0.030 0.000 0.936 34 D HN 0.595 nan 8.370 nan 0.000 0.447 35 R N 0.786 121.312 120.500 0.043 0.000 2.093 35 R HA 0.087 4.426 4.340 -0.002 0.000 0.224 35 R C 2.509 178.844 176.300 0.057 0.000 1.101 35 R CA 0.923 57.051 56.100 0.048 0.000 0.979 35 R CB -0.295 30.031 30.300 0.044 0.000 0.877 35 R HN 0.113 nan 8.270 nan 0.000 0.441 36 A N 1.797 124.654 122.820 0.062 0.000 1.849 36 A HA -0.238 4.081 4.320 -0.002 0.000 0.217 36 A C 2.081 179.714 177.584 0.083 0.000 1.202 36 A CA 1.623 53.708 52.037 0.078 0.000 0.629 36 A CB -0.538 18.514 19.000 0.086 0.000 0.834 36 A HN 0.218 nan 8.150 nan 0.000 0.447 37 R N -0.728 119.817 120.500 0.075 0.000 2.122 37 R HA -0.208 4.131 4.340 -0.002 0.000 0.236 37 R C 2.251 178.592 176.300 0.069 0.000 1.129 37 R CA 1.493 57.635 56.100 0.071 0.000 0.925 37 R CB -0.727 29.607 30.300 0.057 0.000 0.850 37 R HN 0.634 nan 8.270 nan 0.000 0.431 38 N N 1.043 119.779 118.700 0.061 0.000 2.144 38 N HA -0.217 4.521 4.740 -0.002 0.000 0.195 38 N C 1.641 177.201 175.510 0.085 0.000 1.006 38 N CA 1.617 54.704 53.050 0.061 0.000 0.880 38 N CB -0.060 38.459 38.487 0.054 0.000 1.018 38 N HN 0.242 nan 8.380 nan 0.000 0.443 39 L N -0.080 121.205 121.223 0.102 0.000 2.102 39 L HA 0.065 4.404 4.340 -0.002 0.000 0.202 39 L C 2.169 179.165 176.870 0.210 0.000 1.076 39 L CA 0.802 55.738 54.840 0.160 0.000 0.761 39 L CB -0.411 41.697 42.059 0.081 0.000 0.921 39 L HN 0.058 nan 8.230 nan 0.000 0.444 40 A N -0.899 122.003 122.820 0.137 0.000 2.248 40 A HA -0.160 4.159 4.320 -0.002 0.000 0.210 40 A C 1.854 179.498 177.584 0.100 0.000 1.174 40 A CA 0.985 53.098 52.037 0.128 0.000 0.750 40 A CB -0.423 18.638 19.000 0.102 0.000 0.780 40 A HN 0.410 nan 8.150 nan 0.000 0.478 41 E N -0.221 120.032 120.200 0.089 0.000 2.548 41 E HA 0.215 4.564 4.350 -0.002 0.000 0.206 41 E C 0.165 176.766 176.600 0.001 0.000 1.005 41 E CA 0.343 56.767 56.400 0.041 0.000 0.951 41 E CB 0.417 30.137 29.700 0.034 0.000 1.035 41 E HN 0.322 nan 8.360 nan 0.000 0.470 42 V N -0.169 119.747 119.914 0.004 0.000 3.431 42 V HA 0.083 4.202 4.120 -0.002 0.000 0.255 42 V C 0.730 176.550 176.094 -0.457 0.000 1.403 42 V CA 0.178 62.343 62.300 -0.225 0.000 1.101 42 V CB 0.016 31.691 31.823 -0.247 0.000 0.891 42 V HN 0.180 nan 8.190 nan 0.000 0.446 43 Y N 0.665 120.951 120.300 -0.023 0.000 2.452 43 Y HA 0.647 5.196 4.550 -0.002 0.000 0.262 43 Y C 1.290 177.183 175.900 -0.011 0.000 1.089 43 Y CA -0.092 57.992 58.100 -0.026 0.000 1.262 43 Y CB 0.794 39.224 38.460 -0.050 0.000 1.236 43 Y HN 0.220 nan 8.280 nan 0.000 0.512 44 G N 0.234 109.124 108.800 0.150 0.000 3.439 44 G HA2 0.396 4.354 3.960 -0.002 0.000 0.686 44 G HA3 0.396 4.354 3.960 -0.002 0.000 0.686 44 G C -0.105 174.838 174.900 0.071 0.000 1.075 44 G CA -0.283 44.866 45.100 0.082 0.000 0.926 44 G HN 0.870 nan 8.290 nan 0.000 0.485 45 G N 1.156 109.982 108.800 0.044 0.000 2.539 45 G HA2 0.788 4.747 3.960 -0.002 0.000 0.138 45 G HA3 0.788 4.747 3.960 -0.002 0.000 0.138 45 G C -0.114 174.782 174.900 -0.006 0.000 1.148 45 G CA 0.776 45.878 45.100 0.004 0.000 1.057 45 G HN 0.930 nan 8.290 nan 0.000 0.511 46 K N -1.163 119.266 120.400 0.047 0.000 2.769 46 K HA 0.945 5.264 4.320 -0.002 0.000 0.313 46 K C 0.107 176.841 176.600 0.225 0.000 0.981 46 K CA 0.569 56.946 56.287 0.150 0.000 1.048 46 K CB 0.518 33.147 32.500 0.216 0.000 3.495 46 K HN 1.637 nan 8.250 nan 0.000 1.181 47 A N -0.630 122.382 122.820 0.320 0.000 2.375 47 A HA 0.661 4.980 4.320 -0.002 0.000 0.299 47 A C -1.541 176.103 177.584 0.100 0.000 1.044 47 A CA -0.261 51.885 52.037 0.181 0.000 0.585 47 A CB -0.095 18.978 19.000 0.122 0.000 1.438 47 A HN 1.458 nan 8.150 nan 0.000 0.574 48 A N -1.460 121.396 122.820 0.060 0.000 2.435 48 A HA 0.242 4.561 4.320 -0.002 0.000 0.686 48 A C 0.476 178.059 177.584 -0.002 0.000 0.138 48 A CA 0.810 52.859 52.037 0.020 0.000 0.026 48 A CB -2.048 16.953 19.000 0.002 0.000 3.973 48 A HN 2.197 nan 8.150 nan 0.000 0.548 49 T N 2.266 116.827 114.554 0.012 0.000 3.194 49 T HA 0.327 4.676 4.350 -0.002 0.000 0.251 49 T C 0.778 175.484 174.700 0.010 0.000 1.132 49 T CA 1.437 63.547 62.100 0.017 0.000 1.028 49 T CB -0.516 68.370 68.868 0.030 0.000 0.976 49 T HN 0.698 nan 8.240 nan 0.000 0.535 50 L N 1.769 122.984 121.223 -0.013 0.000 3.059 50 L HA 0.357 4.696 4.340 -0.002 0.000 0.298 50 L C 0.650 177.486 176.870 -0.057 0.000 1.304 50 L CA -0.650 54.175 54.840 -0.025 0.000 0.855 50 L CB 0.178 42.233 42.059 -0.007 0.000 1.266 50 L HN 0.129 nan 8.230 nan 0.000 0.572 51 E N 0.505 120.644 120.200 -0.101 0.000 3.655 51 E HA 0.339 4.688 4.350 -0.002 0.000 0.280 51 E C -0.094 176.367 176.600 -0.231 0.000 1.425 51 E CA -0.313 55.969 56.400 -0.197 0.000 1.341 51 E CB 0.998 30.515 29.700 -0.304 0.000 1.349 51 E HN -0.007 nan 8.360 nan 0.000 0.775 52 K N -0.403 119.745 120.400 -0.419 0.000 3.015 52 K HA 0.041 4.360 4.320 -0.002 0.000 0.340 52 K C 0.550 177.059 176.600 -0.152 0.000 1.002 52 K CA -0.191 55.931 56.287 -0.275 0.000 1.190 52 K CB -0.369 31.941 32.500 -0.317 0.000 1.241 52 K HN 0.641 nan 8.250 nan 0.000 0.507 53 H N 1.708 120.685 119.070 -0.156 0.000 2.762 53 H HA 0.404 4.959 4.556 -0.002 0.000 0.310 53 H C -2.727 172.590 175.328 -0.018 0.000 1.004 53 H CA -2.184 53.814 56.048 -0.084 0.000 1.267 53 H CB 1.070 30.804 29.762 -0.047 0.000 1.437 53 H HN 0.163 nan 8.280 nan 0.000 0.498 54 P HA 0.345 nan 4.420 nan 0.000 0.285 54 P C -0.609 176.571 177.300 -0.201 0.000 1.285 54 P CA -0.338 62.737 63.100 -0.041 0.000 0.854 54 P CB 1.860 33.563 31.700 0.006 0.000 1.180 60 V N 4.255 123.875 119.914 -0.489 0.000 2.483 60 V HA 0.615 4.734 4.120 -0.002 0.000 0.297 60 V C -0.827 174.984 176.094 -0.472 0.000 1.027 60 V CA -0.272 61.788 62.300 -0.399 0.000 0.855 60 V CB 1.703 33.359 31.823 -0.277 0.000 0.995 60 V HN 0.772 nan 8.190 nan 0.000 0.424 61 F N 4.352 124.138 119.950 -0.273 0.000 2.371 61 F HA 0.419 4.945 4.527 -0.002 0.000 0.363 61 F C 0.564 176.378 175.800 0.024 0.000 1.122 61 F CA -0.703 57.195 58.000 -0.169 0.000 1.129 61 F CB 1.762 40.549 39.000 -0.355 0.000 1.173 61 F HN 0.403 nan 8.300 nan 0.000 0.489 62 V N 4.127 124.221 119.914 0.299 0.000 2.221 62 V HA 0.378 4.497 4.120 -0.002 0.000 0.258 62 V C 0.104 176.394 176.094 0.326 0.000 1.179 62 V CA -0.377 62.093 62.300 0.282 0.000 1.022 62 V CB -0.602 31.395 31.823 0.289 0.000 1.228 62 V HN 0.621 nan 8.190 nan 0.000 0.487 63 I N 5.848 126.608 120.570 0.316 0.000 2.191 63 I HA 0.337 4.506 4.170 -0.002 0.000 0.289 63 I C 0.183 176.433 176.117 0.221 0.000 1.141 63 I CA -0.194 61.276 61.300 0.284 0.000 1.430 63 I CB 0.211 38.384 38.000 0.288 0.000 1.497 63 I HN 0.636 nan 8.210 nan 0.000 0.636 64 V N 1.765 121.812 119.914 0.221 0.000 3.102 64 V HA 0.688 4.807 4.120 -0.002 0.000 0.312 64 V C -2.696 173.524 176.094 0.210 0.000 1.135 64 V CA -2.815 59.615 62.300 0.216 0.000 1.022 64 V CB 1.305 33.266 31.823 0.230 0.000 1.056 64 V HN 0.123 nan 8.190 nan 0.000 0.436 65 P HA 0.004 nan 4.420 nan 0.000 0.267 65 P C -0.002 177.290 177.300 -0.014 0.000 1.175 65 P CA 0.554 63.695 63.100 0.070 0.000 0.763 65 P CB 0.348 32.045 31.700 -0.004 0.000 0.795 66 D N 2.760 123.119 120.400 -0.069 0.000 2.137 66 D HA -0.216 4.423 4.640 -0.002 0.000 0.189 66 D C 1.767 177.987 176.300 -0.133 0.000 0.998 66 D CA 1.642 55.598 54.000 -0.074 0.000 0.839 66 D CB -0.572 40.179 40.800 -0.082 0.000 0.962 66 D HN 0.562 nan 8.370 nan 0.000 0.446 67 R N -0.073 120.265 120.500 -0.270 0.000 2.316 67 R HA -0.162 4.177 4.340 -0.002 0.000 0.232 67 R C 1.647 177.829 176.300 -0.196 0.000 1.137 67 R CA 1.157 57.083 56.100 -0.290 0.000 1.012 67 R CB -0.657 29.398 30.300 -0.407 0.000 0.859 67 R HN 0.397 nan 8.270 nan 0.000 0.474 68 Y N 0.522 120.821 120.300 -0.001 0.000 2.382 68 Y HA 0.180 4.728 4.550 -0.002 0.000 0.292 68 Y C 2.393 178.303 175.900 0.015 0.000 1.151 68 Y CA -0.328 57.775 58.100 0.005 0.000 1.198 68 Y CB -0.053 38.417 38.460 0.015 0.000 1.195 68 Y HN -0.192 nan 8.280 nan 0.000 0.530 69 I N 0.711 121.390 120.570 0.183 0.000 2.600 69 I HA -0.531 3.638 4.170 -0.002 0.000 0.230 69 I C 2.575 178.767 176.117 0.126 0.000 0.913 69 I CA 1.759 63.134 61.300 0.125 0.000 1.228 69 I CB -0.484 37.503 38.000 -0.021 0.000 0.943 69 I HN 0.217 nan 8.210 nan 0.000 0.391 70 K N 0.629 121.046 120.400 0.028 0.000 1.973 70 K HA -0.152 4.167 4.320 -0.002 0.000 0.212 70 K C 2.101 178.776 176.600 0.125 0.000 1.047 70 K CA 2.521 58.836 56.287 0.047 0.000 0.937 70 K CB -0.699 31.786 32.500 -0.026 0.000 0.721 70 K HN 0.355 nan 8.250 nan 0.000 0.440 71 T N 1.679 116.294 114.554 0.101 0.000 2.580 71 T HA -0.185 4.164 4.350 -0.002 0.000 0.265 71 T C 1.869 176.620 174.700 0.085 0.000 1.063 71 T CA 1.884 64.034 62.100 0.084 0.000 1.170 71 T CB -0.722 68.185 68.868 0.064 0.000 0.863 71 T HN 0.126 nan 8.240 nan 0.000 0.418 72 V N 1.468 121.433 119.914 0.085 0.000 2.313 72 V HA -0.282 3.837 4.120 -0.002 0.000 0.253 72 V C 2.527 178.692 176.094 0.119 0.000 1.070 72 V CA 2.368 64.712 62.300 0.074 0.000 1.057 72 V CB -1.162 30.717 31.823 0.093 0.000 0.653 72 V HN 0.580 nan 8.190 nan 0.000 0.450 73 A N 0.219 123.123 122.820 0.141 0.000 1.832 73 A HA -0.165 4.154 4.320 -0.002 0.000 0.214 73 A C 1.493 179.118 177.584 0.068 0.000 1.200 73 A CA 1.741 53.827 52.037 0.081 0.000 0.610 73 A CB -0.936 18.154 19.000 0.149 0.000 0.842 73 A HN 0.667 nan 8.150 nan 0.000 0.444 74 N N -0.339 118.428 118.700 0.113 0.000 3.058 74 N HA 0.151 4.890 4.740 -0.002 0.000 0.317 74 N C 0.211 175.806 175.510 0.142 0.000 1.266 74 N CA 0.751 53.857 53.050 0.093 0.000 1.145 74 N CB -0.168 38.377 38.487 0.097 0.000 1.426 74 N HN 0.751 nan 8.380 nan 0.000 0.561 75 H N -1.616 117.448 119.070 -0.010 0.000 3.826 75 H HA 0.268 4.823 4.556 -0.002 0.000 0.256 75 H C 0.912 176.221 175.328 -0.032 0.000 1.087 75 H CA 0.100 56.139 56.048 -0.015 0.000 1.166 75 H CB 0.252 30.010 29.762 -0.007 0.000 1.362 75 H HN 0.128 nan 8.280 nan 0.000 0.803 76 L N 0.428 121.642 121.223 -0.015 0.000 2.357 76 L HA 0.102 4.441 4.340 -0.002 0.000 0.211 76 L C 0.184 176.988 176.870 -0.110 0.000 1.075 76 L CA 0.585 55.377 54.840 -0.079 0.000 0.830 76 L CB -0.477 41.547 42.059 -0.058 0.000 0.996 76 L HN 0.297 nan 8.230 nan 0.000 0.467 77 N N 2.729 121.371 118.700 -0.096 0.000 2.860 77 N HA -0.205 4.534 4.740 -0.002 0.000 0.284 77 N C -0.569 174.874 175.510 -0.112 0.000 0.991 77 N CA 0.794 53.783 53.050 -0.101 0.000 0.858 77 N CB -1.557 36.888 38.487 -0.069 0.000 0.933 77 N HN 0.549 nan 8.380 nan 0.000 0.593 78 L N -5.556 115.570 121.223 -0.161 0.000 2.469 78 L HA 0.869 5.208 4.340 -0.002 0.000 0.256 78 L C 0.330 176.941 176.870 -0.433 0.000 1.006 78 L CA -0.916 53.804 54.840 -0.200 0.000 0.832 78 L CB 1.674 43.655 42.059 -0.130 0.000 1.421 78 L HN 0.360 nan 8.230 nan 0.000 0.410 79 G N 1.333 109.752 108.800 -0.635 0.000 3.106 79 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.352 79 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.352 79 G C -0.194 174.500 174.900 -0.344 0.000 0.563 79 G CA 0.617 45.197 45.100 -0.868 0.000 0.945 79 G HN 1.365 nan 8.290 nan 0.000 0.470 80 D N 1.691 122.004 120.400 -0.145 0.000 2.503 80 D HA 0.437 5.076 4.640 -0.002 0.000 0.280 80 D C 0.810 177.033 176.300 -0.127 0.000 1.405 80 D CA 1.386 55.320 54.000 -0.110 0.000 1.049 80 D CB -0.135 40.633 40.800 -0.053 0.000 1.127 80 D HN 0.949 nan 8.370 nan 0.000 0.551 81 A N 2.923 125.646 122.820 -0.163 0.000 2.470 81 A HA 0.697 5.016 4.320 -0.002 0.000 0.271 81 A C -1.061 176.408 177.584 -0.191 0.000 1.269 81 A CA -0.785 51.146 52.037 -0.176 0.000 0.828 81 A CB 1.617 20.493 19.000 -0.207 0.000 1.374 81 A HN 0.339 nan 8.150 nan 0.000 0.454 82 V N 1.213 120.992 119.914 -0.225 0.000 2.326 82 V HA 0.311 4.430 4.120 -0.002 0.000 0.281 82 V C -0.840 175.067 176.094 -0.312 0.000 1.015 82 V CA -0.460 61.702 62.300 -0.231 0.000 0.823 82 V CB 0.653 32.351 31.823 -0.208 0.000 1.009 82 V HN 0.617 nan 8.190 nan 0.000 0.436 83 L N 5.444 126.469 121.223 -0.330 0.000 2.462 83 L HA 0.406 4.745 4.340 -0.002 0.000 0.272 83 L C 0.077 176.853 176.870 -0.157 0.000 1.166 83 L CA 0.865 55.409 54.840 -0.494 0.000 0.880 83 L CB 1.143 42.595 42.059 -1.010 0.000 1.142 83 L HN 0.554 nan 8.230 nan 0.000 0.473 84 V N 4.329 124.176 119.914 -0.112 0.000 3.147 84 V HA 0.734 4.853 4.120 -0.002 0.000 0.306 84 V C -1.278 175.042 176.094 0.376 0.000 1.209 84 V CA -0.448 61.908 62.300 0.093 0.000 1.023 84 V CB 2.146 33.729 31.823 -0.401 0.000 1.059 84 V HN 1.017 nan 8.190 nan 0.000 0.435 85 H N 2.268 121.506 119.070 0.281 0.000 3.017 85 H HA 0.440 4.995 4.556 -0.002 0.000 0.346 85 H C -0.757 174.740 175.328 0.282 0.000 1.286 85 H CA -0.216 56.015 56.048 0.305 0.000 1.120 85 H CB 1.369 31.263 29.762 0.220 0.000 1.860 85 H HN 0.662 nan 8.280 nan 0.000 0.542 86 C N 0.874 120.345 119.300 0.285 0.000 2.754 86 C HA 0.209 4.668 4.460 -0.002 0.000 0.276 86 C C 1.298 176.431 174.990 0.238 0.000 1.264 86 C CA 0.192 59.379 59.018 0.282 0.000 1.700 86 C CB -1.207 26.771 27.740 0.397 0.000 1.885 86 C HN 0.656 nan 8.230 nan 0.000 0.607 87 S N 1.114 116.967 115.700 0.256 0.000 2.510 87 S HA 0.377 4.846 4.470 -0.002 0.000 0.279 87 S C 1.309 175.876 174.600 -0.055 0.000 1.284 87 S CA 0.316 58.587 58.200 0.119 0.000 1.059 87 S CB 0.728 64.063 63.200 0.225 0.000 0.901 87 S HN 0.615 nan 8.310 nan 0.000 0.491 88 G N 3.610 112.153 108.800 -0.428 0.000 2.813 88 G HA2 0.028 3.987 3.960 -0.002 0.000 0.209 88 G HA3 0.028 3.987 3.960 -0.002 0.000 0.209 88 G C 0.700 175.590 174.900 -0.017 0.000 1.150 88 G CA -0.039 44.943 45.100 -0.198 0.000 0.785 88 G HN 0.751 nan 8.290 nan 0.000 0.535 89 F N 0.422 120.135 119.950 -0.395 0.000 2.505 89 F HA 0.489 5.015 4.527 -0.002 0.000 0.289 89 F C 0.735 176.494 175.800 -0.069 0.000 1.101 89 F CA -0.312 57.551 58.000 -0.229 0.000 1.446 89 F CB 0.318 39.102 39.000 -0.359 0.000 1.123 89 F HN -0.172 nan 8.300 nan 0.000 0.564 90 L N -0.094 121.088 121.223 -0.069 0.000 2.334 90 L HA 0.397 4.736 4.340 -0.002 0.000 0.272 90 L C 0.588 177.480 176.870 0.037 0.000 1.020 90 L CA -0.786 53.992 54.840 -0.103 0.000 0.812 90 L CB 1.610 43.612 42.059 -0.095 0.000 1.264 90 L HN -0.213 nan 8.230 nan 0.000 0.439 91 S N -0.454 115.209 115.700 -0.061 0.000 2.671 91 S HA 0.157 4.626 4.470 -0.002 0.000 0.272 91 S C 1.078 175.723 174.600 0.075 0.000 1.174 91 S CA -0.162 58.038 58.200 -0.001 0.000 1.004 91 S CB 1.496 64.654 63.200 -0.070 0.000 1.077 91 S HN 0.800 nan 8.310 nan 0.000 0.553 92 S N 0.189 115.934 115.700 0.074 0.000 2.458 92 S HA 0.038 4.506 4.470 -0.002 0.000 0.223 92 S C 1.098 175.626 174.600 -0.121 0.000 1.019 92 S CA 0.344 58.563 58.200 0.031 0.000 0.937 92 S CB -0.511 62.763 63.200 0.122 0.000 0.788 92 S HN 0.665 nan 8.310 nan 0.000 0.511 93 E N 1.566 121.723 120.200 -0.071 0.000 2.492 93 E HA -0.111 4.238 4.350 -0.002 0.000 0.204 93 E C 1.684 178.223 176.600 -0.103 0.000 1.073 93 E CA 1.102 57.467 56.400 -0.059 0.000 0.887 93 E CB -0.700 28.969 29.700 -0.053 0.000 0.813 93 E HN 0.879 nan 8.360 nan 0.000 0.562 94 I N -2.884 117.541 120.570 -0.243 0.000 2.286 94 I HA -0.184 3.985 4.170 -0.002 0.000 0.245 94 I C 1.824 177.853 176.117 -0.146 0.000 1.104 94 I CA 1.091 62.234 61.300 -0.262 0.000 1.397 94 I CB -0.609 37.126 38.000 -0.442 0.000 1.072 94 I HN -0.029 nan 8.210 nan 0.000 0.417 95 F N 1.932 121.852 119.950 -0.051 0.000 2.120 95 F HA -0.129 4.397 4.527 -0.002 0.000 0.300 95 F C 0.992 176.774 175.800 -0.031 0.000 1.095 95 F CA 0.978 58.955 58.000 -0.039 0.000 1.249 95 F CB -0.350 38.630 39.000 -0.034 0.000 0.995 95 F HN 0.045 nan 8.300 nan 0.000 0.480 96 K N 1.193 121.684 120.400 0.151 0.000 3.585 96 K HA -0.231 4.088 4.320 -0.002 0.000 0.275 96 K C -0.597 176.045 176.600 0.070 0.000 1.026 96 K CA 0.614 56.945 56.287 0.074 0.000 0.800 96 K CB -1.399 31.127 32.500 0.043 0.000 1.401 96 K HN 0.512 nan 8.250 nan 0.000 0.453 97 K N -2.702 117.742 120.400 0.074 0.000 2.670 97 K HA 0.396 4.715 4.320 -0.002 0.000 0.289 97 K C -0.574 176.035 176.600 0.015 0.000 1.045 97 K CA -0.472 55.833 56.287 0.030 0.000 0.834 97 K CB 0.921 33.426 32.500 0.008 0.000 1.531 97 K HN -0.006 nan 8.250 nan 0.000 0.376 98 S N -0.347 115.343 115.700 -0.016 0.000 2.566 98 S HA 0.353 4.822 4.470 -0.002 0.000 0.280 98 S C 0.547 175.125 174.600 -0.038 0.000 1.343 98 S CA 0.867 59.049 58.200 -0.029 0.000 1.036 98 S CB -0.861 62.313 63.200 -0.043 0.000 0.866 98 S HN 1.664 nan 8.310 nan 0.000 0.526 99 G N 3.914 112.690 108.800 -0.040 0.000 2.318 99 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.218 99 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.218 99 G C -0.130 174.748 174.900 -0.036 0.000 0.329 99 G CA 0.919 45.988 45.100 -0.051 0.000 1.034 99 G HN 1.053 nan 8.290 nan 0.000 0.438 100 R N 1.514 122.024 120.500 0.016 0.000 2.534 100 R HA 0.886 5.224 4.340 -0.002 0.000 0.301 100 R C -0.067 176.272 176.300 0.065 0.000 0.961 100 R CA -0.403 55.765 56.100 0.114 0.000 0.871 100 R CB 1.898 32.316 30.300 0.197 0.000 1.170 100 R HN 1.037 nan 8.270 nan 0.000 0.446 101 A N 1.368 124.238 122.820 0.084 0.000 2.530 101 A HA 0.791 5.109 4.320 -0.002 0.000 0.288 101 A C -1.161 176.411 177.584 -0.020 0.000 1.172 101 A CA -0.767 51.267 52.037 -0.005 0.000 0.733 101 A CB 2.234 21.186 19.000 -0.080 0.000 1.320 101 A HN 0.717 nan 8.150 nan 0.000 0.419 102 S N -0.025 115.603 115.700 -0.119 0.000 2.689 102 S HA 0.538 5.007 4.470 -0.002 0.000 0.274 102 S C -1.503 173.042 174.600 -0.092 0.000 1.176 102 S CA -0.321 57.706 58.200 -0.288 0.000 1.014 102 S CB 0.545 63.538 63.200 -0.345 0.000 1.071 102 S HN 1.305 nan 8.310 nan 0.000 0.478 103 I N 5.785 126.369 120.570 0.024 0.000 2.437 103 I HA 0.420 4.589 4.170 -0.002 0.000 0.279 103 I C -0.548 175.840 176.117 0.452 0.000 1.028 103 I CA -0.488 60.945 61.300 0.222 0.000 1.142 103 I CB 0.533 38.644 38.000 0.185 0.000 1.266 103 I HN 0.871 nan 8.210 nan 0.000 0.461 104 H N 8.971 128.261 119.070 0.367 0.000 2.652 104 H HA 0.429 4.984 4.556 -0.002 0.000 0.298 104 H C -2.387 173.191 175.328 0.417 0.000 1.076 104 H CA -2.276 54.020 56.048 0.414 0.000 1.360 104 H CB 1.486 31.520 29.762 0.453 0.000 1.421 104 H HN 0.375 nan 8.280 nan 0.000 0.464 105 P HA 0.090 nan 4.420 nan 0.000 0.262 105 P C -1.014 176.076 177.300 -0.350 0.000 1.620 105 P CA -0.532 62.436 63.100 -0.219 0.000 1.089 105 P CB -0.135 31.613 31.700 0.081 0.000 1.601 106 N N 3.605 122.005 118.700 -0.499 0.000 2.429 106 N HA 0.143 4.882 4.740 -0.002 0.000 0.298 106 N C -0.613 174.787 175.510 -0.183 0.000 1.256 106 N CA 0.597 53.422 53.050 -0.375 0.000 1.090 106 N CB -0.619 37.722 38.487 -0.243 0.000 1.477 106 N HN 0.417 nan 8.380 nan 0.000 0.491 107 F N -0.102 119.619 119.950 -0.381 0.000 2.799 107 F HA 0.256 4.782 4.527 -0.002 0.000 0.316 107 F C -1.081 174.345 175.800 -0.624 0.000 1.155 107 F CA -0.969 56.709 58.000 -0.535 0.000 0.916 107 F CB 1.089 39.639 39.000 -0.749 0.000 1.294 107 F HN -0.004 nan 8.300 nan 0.000 0.447 108 S N 2.829 117.917 115.700 -1.020 0.000 2.437 108 S HA 0.800 5.269 4.470 -0.002 0.000 0.305 108 S C -1.160 173.137 174.600 -0.505 0.000 1.109 108 S CA -0.226 57.633 58.200 -0.567 0.000 1.099 108 S CB 0.240 63.180 63.200 -0.433 0.000 1.004 108 S HN 0.397 nan 8.310 nan 0.000 0.475 113 E N 1.324 121.633 120.200 0.182 0.000 2.331 113 E HA -0.263 4.086 4.350 -0.002 0.000 0.199 113 E C 1.214 177.919 176.600 0.175 0.000 1.008 113 E CA 1.392 57.922 56.400 0.218 0.000 0.843 113 E CB 0.550 30.349 29.700 0.166 0.000 0.761 113 E HN 0.584 nan 8.360 nan 0.000 0.507 114 K N 0.573 121.046 120.400 0.122 0.000 2.044 114 K HA 0.020 4.339 4.320 -0.002 0.000 0.204 114 K C 1.786 178.437 176.600 0.084 0.000 1.049 114 K CA 1.348 57.688 56.287 0.087 0.000 0.945 114 K CB -0.441 32.095 32.500 0.060 0.000 0.724 114 K HN 0.082 nan 8.250 nan 0.000 0.440 115 A N 0.810 123.689 122.820 0.098 0.000 2.070 115 A HA -0.025 4.294 4.320 -0.002 0.000 0.220 115 A C 1.833 179.454 177.584 0.062 0.000 1.159 115 A CA 1.498 53.597 52.037 0.105 0.000 0.656 115 A CB -0.820 18.266 19.000 0.143 0.000 0.800 115 A HN 0.404 nan 8.150 nan 0.000 0.453 116 L N -2.260 118.996 121.223 0.054 0.000 2.599 116 L HA 0.220 4.558 4.340 -0.002 0.000 0.230 116 L C 0.470 177.360 176.870 0.034 0.000 1.141 116 L CA -0.080 54.639 54.840 -0.201 0.000 0.877 116 L CB -0.426 41.656 42.059 0.038 0.000 1.009 116 L HN -0.032 nan 8.230 nan 0.000 0.447 120 D N 1.951 122.399 120.400 0.081 0.000 2.397 120 D HA -0.182 4.457 4.640 -0.002 0.000 0.219 120 D C 1.529 177.873 176.300 0.073 0.000 0.975 120 D CA 1.530 55.585 54.000 0.091 0.000 0.940 120 D CB -0.037 40.801 40.800 0.062 0.000 0.884 120 D HN 0.585 nan 8.370 nan 0.000 0.505 121 Q N -0.436 119.386 119.800 0.036 0.000 2.391 121 Q HA 0.245 4.584 4.340 -0.002 0.000 0.211 121 Q C 0.436 176.444 176.000 0.012 0.000 0.908 121 Q CA -0.118 55.700 55.803 0.025 0.000 0.920 121 Q CB 0.692 29.440 28.738 0.017 0.000 1.056 121 Q HN 0.402 nan 8.270 nan 0.000 0.523 122 I N 1.681 122.234 120.570 -0.027 0.000 2.556 122 I HA 0.030 4.199 4.170 -0.002 0.000 0.284 122 I C -0.188 175.841 176.117 -0.148 0.000 1.114 122 I CA -0.300 60.918 61.300 -0.136 0.000 1.418 122 I CB 0.688 38.512 38.000 -0.294 0.000 1.394 122 I HN -0.164 nan 8.210 nan 0.000 0.552 123 V N 7.022 126.829 119.914 -0.178 0.000 2.612 123 V HA 0.404 4.523 4.120 -0.002 0.000 0.301 123 V C -0.314 175.657 176.094 -0.204 0.000 1.046 123 V CA -0.467 61.816 62.300 -0.028 0.000 0.946 123 V CB 1.597 33.451 31.823 0.052 0.000 1.003 123 V HN 0.348 nan 8.190 nan 0.000 0.459 124 F N 0.954 121.068 119.950 0.274 0.000 2.508 124 F HA 0.694 5.220 4.527 -0.002 0.000 0.325 124 F C 0.753 176.739 175.800 0.310 0.000 1.090 124 F CA -0.661 57.511 58.000 0.287 0.000 0.945 124 F CB 1.842 41.016 39.000 0.290 0.000 1.156 124 F HN 0.542 nan 8.300 nan 0.000 0.463 125 G N 3.925 112.980 108.800 0.425 0.000 2.356 125 G HA2 0.609 4.568 3.960 -0.002 0.000 0.312 125 G HA3 0.609 4.568 3.960 -0.002 0.000 0.312 125 G C -1.104 173.862 174.900 0.110 0.000 1.096 125 G CA -0.433 44.761 45.100 0.157 0.000 0.950 125 G HN 0.523 nan 8.290 nan 0.000 0.428 126 L N 2.136 123.363 121.223 0.007 0.000 2.346 126 L HA 0.802 5.141 4.340 -0.002 0.000 0.274 126 L C -0.331 176.445 176.870 -0.156 0.000 1.007 126 L CA -1.006 53.779 54.840 -0.091 0.000 0.818 126 L CB 2.288 44.206 42.059 -0.236 0.000 1.284 126 L HN 0.745 nan 8.230 nan 0.000 0.424 127 E N 1.297 121.416 120.200 -0.135 0.000 2.388 127 E HA 0.843 5.192 4.350 -0.002 0.000 0.280 127 E C -0.762 175.780 176.600 -0.097 0.000 1.019 127 E CA -0.542 55.782 56.400 -0.127 0.000 0.806 127 E CB 1.766 31.394 29.700 -0.121 0.000 1.246 127 E HN 0.644 nan 8.360 nan 0.000 0.443 128 G N 0.888 109.639 108.800 -0.082 0.000 2.565 128 G HA2 0.536 4.495 3.960 -0.002 0.000 0.142 128 G HA3 0.536 4.495 3.960 -0.002 0.000 0.142 128 G C -1.388 173.484 174.900 -0.047 0.000 1.181 128 G CA 0.181 45.246 45.100 -0.057 0.000 1.066 128 G HN 0.946 nan 8.290 nan 0.000 0.530 129 D N -2.284 118.090 120.400 -0.043 0.000 3.158 129 D HA 0.574 5.213 4.640 -0.002 0.000 0.314 129 D C 1.314 177.589 176.300 -0.041 0.000 1.308 129 D CA 0.857 54.835 54.000 -0.036 0.000 1.001 129 D CB -0.119 40.668 40.800 -0.022 0.000 1.389 129 D HN 0.795 nan 8.370 nan 0.000 0.595 130 E N 0.481 120.660 120.200 -0.035 0.000 2.041 130 E HA -0.284 4.065 4.350 -0.002 0.000 0.227 130 E C 1.813 178.387 176.600 -0.044 0.000 1.039 130 E CA 2.451 58.830 56.400 -0.036 0.000 0.904 130 E CB -1.069 28.613 29.700 -0.031 0.000 0.808 130 E HN 0.487 nan 8.360 nan 0.000 0.510 131 R N 0.093 120.564 120.500 -0.047 0.000 2.119 131 R HA 0.077 4.416 4.340 -0.002 0.000 0.222 131 R C 2.705 178.961 176.300 -0.073 0.000 1.088 131 R CA 1.067 57.132 56.100 -0.058 0.000 0.984 131 R CB -1.154 29.108 30.300 -0.062 0.000 0.884 131 R HN 0.533 nan 8.270 nan 0.000 0.447 132 G N 1.669 110.426 108.800 -0.071 0.000 2.484 132 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.215 132 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.215 132 G C 1.585 176.427 174.900 -0.098 0.000 1.219 132 G CA 0.277 45.326 45.100 -0.084 0.000 0.791 132 G HN 0.161 nan 8.290 nan 0.000 0.550 133 L N 1.521 122.690 121.223 -0.091 0.000 1.976 133 L HA -0.136 4.203 4.340 -0.002 0.000 0.223 133 L C 0.516 177.307 176.870 -0.132 0.000 1.081 133 L CA 2.282 57.052 54.840 -0.116 0.000 0.784 133 L CB -0.958 41.039 42.059 -0.104 0.000 0.896 133 L HN 0.235 nan 8.230 nan 0.000 0.438 134 P HA -0.218 nan 4.420 nan 0.000 0.218 134 P C 1.705 178.943 177.300 -0.103 0.000 1.146 134 P CA 1.780 64.825 63.100 -0.093 0.000 0.813 134 P CB -0.137 31.525 31.700 -0.062 0.000 0.778 135 I N 0.205 120.709 120.570 -0.110 0.000 2.163 135 I HA -0.180 3.988 4.170 -0.002 0.000 0.240 135 I C 2.558 178.601 176.117 -0.123 0.000 1.081 135 I CA 1.506 62.738 61.300 -0.114 0.000 1.353 135 I CB -0.930 36.987 38.000 -0.138 0.000 1.054 135 I HN -0.141 nan 8.210 nan 0.000 0.407 136 V N -1.520 118.306 119.914 -0.146 0.000 2.759 136 V HA -0.153 3.966 4.120 -0.002 0.000 0.256 136 V C 2.158 178.115 176.094 -0.230 0.000 1.080 136 V CA 1.311 63.519 62.300 -0.153 0.000 1.101 136 V CB -0.984 30.759 31.823 -0.133 0.000 0.698 136 V HN 0.348 nan 8.190 nan 0.000 0.477 137 K N 0.721 120.963 120.400 -0.263 0.000 2.103 137 K HA -0.037 4.282 4.320 -0.002 0.000 0.204 137 K C 2.272 178.793 176.600 -0.132 0.000 1.052 137 K CA 1.457 57.531 56.287 -0.354 0.000 0.945 137 K CB -0.156 32.177 32.500 -0.279 0.000 0.722 137 K HN 0.503 nan 8.250 nan 0.000 0.443 138 K N 0.658 121.005 120.400 -0.087 0.000 2.044 138 K HA 0.001 4.320 4.320 -0.002 0.000 0.204 138 K C 2.120 178.698 176.600 -0.037 0.000 1.049 138 K CA 0.950 57.218 56.287 -0.032 0.000 0.945 138 K CB -0.049 32.433 32.500 -0.030 0.000 0.724 138 K HN 0.058 nan 8.250 nan 0.000 0.440 139 I N 1.466 121.994 120.570 -0.069 0.000 2.127 139 I HA -0.308 3.861 4.170 -0.002 0.000 0.241 139 I C 2.616 178.650 176.117 -0.138 0.000 1.075 139 I CA 1.242 62.502 61.300 -0.066 0.000 1.334 139 I CB -0.553 37.412 38.000 -0.058 0.000 1.040 139 I HN 0.158 nan 8.210 nan 0.000 0.405 140 A N 0.471 123.140 122.820 -0.251 0.000 1.873 140 A HA -0.249 4.069 4.320 -0.002 0.000 0.218 140 A C 2.247 179.796 177.584 -0.059 0.000 1.193 140 A CA 1.792 53.587 52.037 -0.404 0.000 0.629 140 A CB -0.630 18.220 19.000 -0.249 0.000 0.826 140 A HN 0.401 nan 8.150 nan 0.000 0.447 141 E N -0.761 119.481 120.200 0.069 0.000 2.153 141 E HA -0.209 4.139 4.350 -0.002 0.000 0.194 141 E C 1.896 178.545 176.600 0.082 0.000 0.988 141 E CA 1.454 57.932 56.400 0.130 0.000 0.811 141 E CB -0.160 29.619 29.700 0.133 0.000 0.746 141 E HN 0.731 nan 8.360 nan 0.000 0.466 142 E N 0.496 120.722 120.200 0.043 0.000 2.347 142 E HA -0.067 4.282 4.350 -0.002 0.000 0.196 142 E C 1.632 178.268 176.600 0.060 0.000 1.008 142 E CA 0.583 57.010 56.400 0.045 0.000 0.852 142 E CB 0.019 29.738 29.700 0.032 0.000 0.783 142 E HN 0.302 nan 8.360 nan 0.000 0.505 143 I N -1.121 119.500 120.570 0.085 0.000 3.194 143 I HA 0.112 4.281 4.170 -0.002 0.000 0.271 143 I C 1.153 177.394 176.117 0.207 0.000 1.150 143 I CA 0.370 61.756 61.300 0.142 0.000 1.440 143 I CB 0.136 38.276 38.000 0.232 0.000 1.276 143 I HN 0.029 nan 8.210 nan 0.000 0.457 144 S N -0.019 115.850 115.700 0.281 0.000 2.841 144 S HA 0.580 5.049 4.470 -0.002 0.000 0.318 144 S C 0.794 175.520 174.600 0.210 0.000 1.127 144 S CA -0.073 58.295 58.200 0.280 0.000 0.883 144 S CB 1.141 64.599 63.200 0.429 0.000 1.271 144 S HN 0.163 nan 8.310 nan 0.000 0.567 145 G N 0.222 109.123 108.800 0.168 0.000 2.454 145 G HA2 0.162 4.121 3.960 -0.002 0.000 0.214 145 G HA3 0.162 4.121 3.960 -0.002 0.000 0.214 145 G C 0.420 175.380 174.900 0.100 0.000 1.217 145 G CA 0.835 46.000 45.100 0.109 0.000 0.799 145 G HN 0.801 nan 8.290 nan 0.000 0.538 146 K N -2.116 118.345 120.400 0.101 0.000 2.054 146 K HA 0.548 4.867 4.320 -0.002 0.000 0.248 146 K C -1.191 175.497 176.600 0.145 0.000 1.019 146 K CA -0.930 55.322 56.287 -0.059 0.000 0.855 146 K CB 1.258 33.608 32.500 -0.250 0.000 1.473 146 K HN 0.290 nan 8.250 nan 0.000 0.483 147 Y N -2.343 118.098 120.300 0.236 0.000 3.044 147 Y HA 0.677 5.225 4.550 -0.002 0.000 0.295 147 Y C -1.598 174.483 175.900 0.302 0.000 1.754 147 Y CA -1.359 56.918 58.100 0.296 0.000 1.082 147 Y CB 0.654 39.291 38.460 0.294 0.000 1.973 147 Y HN 0.402 nan 8.280 nan 0.000 0.427 148 F N 1.327 121.551 119.950 0.458 0.000 2.641 148 F HA 0.681 5.207 4.527 -0.002 0.000 0.308 148 F C -1.617 174.299 175.800 0.193 0.000 1.105 148 F CA -1.243 56.904 58.000 0.245 0.000 0.964 148 F CB 1.855 40.928 39.000 0.122 0.000 1.294 148 F HN 0.649 nan 8.300 nan 0.000 0.442 149 V N 3.442 122.911 119.914 -0.742 0.000 2.483 149 V HA 0.777 4.896 4.120 -0.002 0.000 0.295 149 V C -0.551 174.986 176.094 -0.928 0.000 1.035 149 V CA -0.558 61.380 62.300 -0.603 0.000 0.896 149 V CB 1.127 32.763 31.823 -0.312 0.000 0.986 149 V HN 0.678 nan 8.190 nan 0.000 0.447 154 K N 1.199 121.618 120.400 0.032 0.000 2.417 154 K HA 0.206 4.525 4.320 -0.002 0.000 0.196 154 K C 1.329 178.023 176.600 0.156 0.000 1.023 154 K CA 0.031 56.377 56.287 0.098 0.000 1.122 154 K CB 0.347 32.935 32.500 0.147 0.000 0.850 154 K HN -0.109 nan 8.250 nan 0.000 0.521 155 K N 2.272 122.723 120.400 0.085 0.000 2.059 155 K HA -0.209 4.110 4.320 -0.002 0.000 0.212 155 K C 1.354 178.074 176.600 0.200 0.000 1.050 155 K CA 1.732 58.099 56.287 0.134 0.000 0.927 155 K CB 0.073 32.538 32.500 -0.059 0.000 0.714 155 K HN 0.092 nan 8.250 nan 0.000 0.447 156 K N -0.431 119.995 120.400 0.042 0.000 1.977 156 K HA -0.185 4.134 4.320 -0.002 0.000 0.218 156 K C 2.214 178.961 176.600 0.245 0.000 1.051 156 K CA 1.653 58.028 56.287 0.147 0.000 0.953 156 K CB -0.574 31.987 32.500 0.102 0.000 0.727 156 K HN 0.204 nan 8.250 nan 0.000 0.445 157 A N 1.466 124.392 122.820 0.177 0.000 1.873 157 A HA -0.251 4.068 4.320 -0.002 0.000 0.218 157 A C 2.235 179.905 177.584 0.143 0.000 1.193 157 A CA 1.948 54.067 52.037 0.137 0.000 0.629 157 A CB -1.138 17.931 19.000 0.115 0.000 0.826 157 A HN 0.547 nan 8.150 nan 0.000 0.447 158 Y N 0.098 120.473 120.300 0.125 0.000 2.139 158 Y HA -0.359 4.190 4.550 -0.002 0.000 0.282 158 Y C 2.301 178.295 175.900 0.157 0.000 1.179 158 Y CA 2.735 60.922 58.100 0.144 0.000 1.161 158 Y CB -0.757 37.848 38.460 0.241 0.000 0.970 158 Y HN 0.589 nan 8.280 nan 0.000 0.511 159 H N -0.549 118.432 119.070 -0.148 0.000 2.436 159 H HA -0.059 4.496 4.556 -0.002 0.000 0.294 159 H C 1.971 177.208 175.328 -0.152 0.000 1.048 159 H CA 1.430 57.333 56.048 -0.241 0.000 1.353 159 H CB -0.358 29.446 29.762 0.070 0.000 1.414 159 H HN 0.415 nan 8.280 nan 0.000 0.536 160 L N 0.628 121.785 121.223 -0.110 0.000 2.042 160 L HA -0.084 4.255 4.340 -0.002 0.000 0.210 160 L C 2.379 179.042 176.870 -0.345 0.000 1.076 160 L CA 2.013 56.736 54.840 -0.196 0.000 0.749 160 L CB -1.298 40.728 42.059 -0.055 0.000 0.893 160 L HN 0.371 nan 8.230 nan 0.000 0.432 161 A N -0.644 122.005 122.820 -0.285 0.000 1.978 161 A HA -0.107 4.212 4.320 -0.002 0.000 0.220 161 A C 2.422 179.786 177.584 -0.367 0.000 1.170 161 A CA 1.774 53.638 52.037 -0.288 0.000 0.636 161 A CB -1.067 17.808 19.000 -0.209 0.000 0.810 161 A HN 0.588 nan 8.150 nan 0.000 0.448 162 A N -0.894 121.649 122.820 -0.462 0.000 1.968 162 A HA 0.117 4.436 4.320 -0.002 0.000 0.217 162 A C 2.183 179.511 177.584 -0.427 0.000 1.169 162 A CA 1.503 53.291 52.037 -0.415 0.000 0.638 162 A CB -0.606 18.174 19.000 -0.367 0.000 0.812 162 A HN 0.327 nan 8.150 nan 0.000 0.446 163 V N 0.952 120.530 119.914 -0.560 0.000 2.323 163 V HA -0.162 3.957 4.120 -0.002 0.000 0.244 163 V C 2.036 177.700 176.094 -0.717 0.000 1.041 163 V CA 1.701 63.683 62.300 -0.530 0.000 1.025 163 V CB -0.570 30.943 31.823 -0.516 0.000 0.656 163 V HN 0.755 nan 8.190 nan 0.000 0.451 164 I N -1.832 118.204 120.570 -0.889 0.000 3.688 164 I HA 0.387 4.556 4.170 -0.002 0.000 0.307 164 I C 1.093 176.980 176.117 -0.384 0.000 1.287 164 I CA 0.888 61.606 61.300 -0.969 0.000 1.192 164 I CB -0.425 37.104 38.000 -0.785 0.000 1.043 164 I HN 0.144 nan 8.210 nan 0.000 0.442 165 A N 1.180 123.813 122.820 -0.312 0.000 2.150 165 A HA 0.182 4.501 4.320 -0.002 0.000 0.191 165 A C 1.700 179.179 177.584 -0.175 0.000 1.591 165 A CA 0.642 52.558 52.037 -0.201 0.000 1.142 165 A CB 0.046 18.919 19.000 -0.212 0.000 1.326 165 A HN 0.496 nan 8.150 nan 0.000 0.470 166 S N -1.405 114.177 115.700 -0.196 0.000 2.728 166 S HA 0.199 4.668 4.470 -0.002 0.000 0.257 166 S C 0.866 175.395 174.600 -0.119 0.000 1.060 166 S CA 0.177 58.264 58.200 -0.188 0.000 1.126 166 S CB -0.048 62.998 63.200 -0.257 0.000 1.099 166 S HN 0.275 nan 8.310 nan 0.000 0.617 167 N N 1.407 120.065 118.700 -0.071 0.000 2.622 167 N HA 0.400 5.138 4.740 -0.002 0.000 0.213 167 N C 1.231 176.855 175.510 0.190 0.000 1.037 167 N CA 0.663 53.740 53.050 0.045 0.000 0.999 167 N CB -0.630 37.902 38.487 0.075 0.000 1.342 167 N HN 0.334 nan 8.380 nan 0.000 0.465 168 F N 1.824 121.724 119.950 -0.085 0.000 2.115 168 F HA -0.166 4.359 4.527 -0.002 0.000 0.300 168 F C -0.448 175.321 175.800 -0.052 0.000 1.092 168 F CA 0.933 58.893 58.000 -0.067 0.000 1.245 168 F CB -1.270 37.690 39.000 -0.067 0.000 0.995 168 F HN 0.143 nan 8.300 nan 0.000 0.481 169 P HA -0.172 nan 4.420 nan 0.000 0.218 169 P C 1.606 178.934 177.300 0.047 0.000 1.146 169 P CA 1.218 64.353 63.100 0.059 0.000 0.820 169 P CB -0.051 31.658 31.700 0.014 0.000 0.778 170 V N -0.268 119.669 119.914 0.038 0.000 2.515 170 V HA -0.213 3.906 4.120 -0.002 0.000 0.250 170 V C 2.350 178.476 176.094 0.053 0.000 1.058 170 V CA 1.976 64.295 62.300 0.032 0.000 1.064 170 V CB -1.603 30.218 31.823 -0.004 0.000 0.675 170 V HN 0.118 nan 8.190 nan 0.000 0.461 171 A N -0.403 122.428 122.820 0.018 0.000 2.019 171 A HA -0.124 4.195 4.320 -0.002 0.000 0.219 171 A C 2.036 179.664 177.584 0.074 0.000 1.164 171 A CA 1.541 53.590 52.037 0.020 0.000 0.644 171 A CB -0.319 18.621 19.000 -0.099 0.000 0.805 171 A HN 0.421 nan 8.150 nan 0.000 0.449 172 L N -0.989 120.268 121.223 0.057 0.000 2.084 172 L HA 0.138 4.477 4.340 -0.002 0.000 0.202 172 L C 2.952 179.872 176.870 0.083 0.000 1.074 172 L CA 1.621 56.494 54.840 0.054 0.000 0.757 172 L CB -1.553 40.532 42.059 0.045 0.000 0.918 172 L HN 0.332 nan 8.230 nan 0.000 0.444 173 A N -1.101 121.777 122.820 0.097 0.000 1.917 173 A HA -0.321 3.998 4.320 -0.002 0.000 0.219 173 A C 2.336 180.014 177.584 0.156 0.000 1.182 173 A CA 2.046 54.153 52.037 0.118 0.000 0.633 173 A CB -1.053 18.010 19.000 0.104 0.000 0.819 173 A HN 0.478 nan 8.150 nan 0.000 0.448 174 Y N 0.445 120.754 120.300 0.014 0.000 2.070 174 Y HA -0.187 4.362 4.550 -0.002 0.000 0.279 174 Y C 2.049 177.952 175.900 0.006 0.000 1.134 174 Y CA 1.800 59.904 58.100 0.006 0.000 1.113 174 Y CB -0.674 37.770 38.460 -0.027 0.000 0.981 174 Y HN 0.208 nan 8.280 nan 0.000 0.487 175 L N -0.684 120.494 121.223 -0.075 0.000 2.051 175 L HA -0.329 4.010 4.340 -0.002 0.000 0.214 175 L C 2.797 179.629 176.870 -0.063 0.000 1.076 175 L CA 1.992 56.700 54.840 -0.219 0.000 0.758 175 L CB -0.958 40.982 42.059 -0.198 0.000 0.890 175 L HN 0.295 nan 8.230 nan 0.000 0.433 176 S N -0.576 115.125 115.700 0.002 0.000 2.383 176 S HA -0.206 4.263 4.470 -0.002 0.000 0.227 176 S C 2.053 176.692 174.600 0.065 0.000 1.026 176 S CA 1.386 59.589 58.200 0.005 0.000 0.981 176 S CB -0.062 63.193 63.200 0.091 0.000 0.818 176 S HN 0.326 nan 8.310 nan 0.000 0.472 177 K N 0.661 121.118 120.400 0.096 0.000 2.026 177 K HA -0.111 4.208 4.320 -0.002 0.000 0.208 177 K C 2.294 178.918 176.600 0.040 0.000 1.048 177 K CA 1.085 57.447 56.287 0.125 0.000 0.929 177 K CB -0.220 32.336 32.500 0.093 0.000 0.713 177 K HN 0.297 nan 8.250 nan 0.000 0.439 178 R N 0.745 121.185 120.500 -0.101 0.000 2.097 178 R HA -0.165 4.173 4.340 -0.002 0.000 0.236 178 R C 2.530 178.798 176.300 -0.054 0.000 1.135 178 R CA 2.062 58.097 56.100 -0.109 0.000 0.934 178 R CB -0.696 29.510 30.300 -0.157 0.000 0.846 178 R HN 0.371 nan 8.270 nan 0.000 0.431 179 I N 0.034 120.561 120.570 -0.072 0.000 2.361 179 I HA -0.313 3.856 4.170 -0.002 0.000 0.251 179 I C 1.568 177.617 176.117 -0.112 0.000 1.133 179 I CA 1.551 62.754 61.300 -0.162 0.000 1.413 179 I CB -0.025 37.833 38.000 -0.236 0.000 1.073 179 I HN 0.240 nan 8.210 nan 0.000 0.424 180 Y N 0.864 121.143 120.300 -0.036 0.000 2.220 180 Y HA -0.230 4.319 4.550 -0.002 0.000 0.291 180 Y C 2.713 178.594 175.900 -0.031 0.000 1.129 180 Y CA 1.655 59.739 58.100 -0.027 0.000 1.161 180 Y CB -0.417 38.037 38.460 -0.010 0.000 0.997 180 Y HN 0.147 nan 8.280 nan 0.000 0.522 181 T N 1.050 115.686 114.554 0.137 0.000 2.607 181 T HA -0.293 4.056 4.350 -0.002 0.000 0.267 181 T C 1.903 176.619 174.700 0.027 0.000 1.049 181 T CA 1.698 63.835 62.100 0.061 0.000 1.162 181 T CB -0.778 68.108 68.868 0.030 0.000 0.863 181 T HN 0.331 nan 8.240 nan 0.000 0.424 182 L N 0.277 121.495 121.223 -0.007 0.000 2.261 182 L HA -0.026 4.312 4.340 -0.002 0.000 0.216 182 L C 1.775 178.630 176.870 -0.025 0.000 1.114 182 L CA 0.975 55.793 54.840 -0.036 0.000 0.777 182 L CB -0.129 41.878 42.059 -0.087 0.000 0.910 182 L HN 0.188 nan 8.230 nan 0.000 0.440 183 L N -0.177 121.050 121.223 0.006 0.000 2.611 183 L HA 0.269 4.608 4.340 -0.002 0.000 0.229 183 L C 1.436 178.326 176.870 0.034 0.000 1.137 183 L CA 1.060 55.913 54.840 0.021 0.000 0.901 183 L CB -0.169 41.925 42.059 0.058 0.000 1.098 183 L HN 0.406 nan 8.230 nan 0.000 0.456 184 G N -0.803 108.013 108.800 0.028 0.000 2.284 184 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.230 184 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.230 184 G C 0.492 175.403 174.900 0.019 0.000 1.021 184 G CA 0.130 45.241 45.100 0.018 0.000 0.619 184 G HN 0.198 nan 8.290 nan 0.000 0.510 185 L N 2.731 123.973 121.223 0.033 0.000 2.638 185 L HA 0.274 4.613 4.340 -0.002 0.000 0.273 185 L C 1.800 178.671 176.870 0.002 0.000 1.147 185 L CA 0.857 55.695 54.840 -0.002 0.000 0.941 185 L CB 0.422 42.450 42.059 -0.051 0.000 1.251 185 L HN 0.564 nan 8.230 nan 0.000 0.479 186 D N 2.557 122.953 120.400 -0.005 0.000 2.117 186 D HA -0.145 4.494 4.640 -0.002 0.000 0.198 186 D C 0.410 176.710 176.300 -0.000 0.000 0.982 186 D CA 0.955 54.956 54.000 0.001 0.000 0.828 186 D CB 0.178 40.977 40.800 -0.001 0.000 0.967 186 D HN 0.302 nan 8.370 nan 0.000 0.464 187 E N 0.391 120.582 120.200 -0.014 0.000 2.489 187 E HA 0.140 4.489 4.350 -0.002 0.000 0.232 187 E C -1.879 174.698 176.600 -0.038 0.000 0.990 187 E CA -1.717 54.675 56.400 -0.013 0.000 0.768 187 E CB 1.801 31.494 29.700 -0.011 0.000 1.270 187 E HN 0.200 nan 8.360 nan 0.000 0.423 188 P HA 0.028 nan 4.420 nan 0.000 0.230 188 P C 0.841 178.105 177.300 -0.060 0.000 1.168 188 P CA 0.276 63.312 63.100 -0.106 0.000 0.793 188 P CB 0.854 32.503 31.700 -0.085 0.000 0.851 189 E N 0.849 121.049 120.200 0.000 0.000 2.136 189 E HA -0.210 4.139 4.350 -0.002 0.000 0.208 189 E C 2.057 178.687 176.600 0.051 0.000 1.035 189 E CA 1.597 58.016 56.400 0.032 0.000 0.838 189 E CB -1.276 28.439 29.700 0.027 0.000 0.748 189 E HN 0.275 nan 8.360 nan 0.000 0.459 190 L N -0.320 120.920 121.223 0.028 0.000 2.046 190 L HA -0.169 4.169 4.340 -0.002 0.000 0.208 190 L C 2.409 179.308 176.870 0.049 0.000 1.077 190 L CA 0.867 55.745 54.840 0.063 0.000 0.747 190 L CB -0.662 41.411 42.059 0.024 0.000 0.896 190 L HN 0.204 nan 8.230 nan 0.000 0.432 191 L N 0.248 121.444 121.223 -0.045 0.000 2.007 191 L HA -0.112 4.227 4.340 -0.002 0.000 0.205 191 L C 2.394 179.231 176.870 -0.055 0.000 1.073 191 L CA 1.607 56.386 54.840 -0.102 0.000 0.744 191 L CB -0.520 41.380 42.059 -0.265 0.000 0.898 191 L HN 0.044 nan 8.230 nan 0.000 0.435 192 I N -0.105 120.452 120.570 -0.022 0.000 2.194 192 I HA -0.379 3.790 4.170 -0.002 0.000 0.246 192 I C 2.653 178.810 176.117 0.067 0.000 1.093 192 I CA 1.832 63.174 61.300 0.070 0.000 1.355 192 I CB -0.641 37.428 38.000 0.115 0.000 1.046 192 I HN 0.592 nan 8.210 nan 0.000 0.413 193 H N 0.949 120.024 119.070 0.007 0.000 2.293 193 H HA -0.152 4.403 4.556 -0.002 0.000 0.300 193 H C 2.170 177.499 175.328 0.003 0.000 1.082 193 H CA 2.455 58.505 56.048 0.005 0.000 1.308 193 H CB -0.654 29.107 29.762 -0.002 0.000 1.375 193 H HN 0.101 nan 8.280 nan 0.000 0.495 194 T N 1.936 116.192 114.554 -0.497 0.000 2.653 194 T HA -0.137 4.212 4.350 -0.002 0.000 0.268 194 T C 1.215 175.756 174.700 -0.265 0.000 1.035 194 T CA 1.383 63.203 62.100 -0.467 0.000 1.154 194 T CB -0.393 68.358 68.868 -0.194 0.000 0.862 194 T HN 0.147 nan 8.240 nan 0.000 0.441 198 G N 1.953 110.700 108.800 -0.088 0.000 2.514 198 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.217 198 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.217 198 G C 1.380 176.260 174.900 -0.034 0.000 1.198 198 G CA 1.910 46.977 45.100 -0.055 0.000 0.780 198 G HN 0.128 nan 8.290 nan 0.000 0.565 199 V N 1.894 121.790 119.914 -0.030 0.000 2.282 199 V HA -0.206 3.913 4.120 -0.002 0.000 0.249 199 V C 3.319 179.400 176.094 -0.022 0.000 1.057 199 V CA 2.224 64.511 62.300 -0.021 0.000 1.032 199 V CB -1.492 30.322 31.823 -0.016 0.000 0.645 199 V HN 0.532 nan 8.190 nan 0.000 0.447 200 A N 0.696 123.502 122.820 -0.023 0.000 1.859 200 A HA -0.345 3.974 4.320 -0.002 0.000 0.218 200 A C 2.051 179.623 177.584 -0.020 0.000 1.209 200 A CA 2.481 54.504 52.037 -0.024 0.000 0.639 200 A CB -1.016 17.972 19.000 -0.020 0.000 0.835 200 A HN 0.590 nan 8.150 nan 0.000 0.450 201 D N -0.723 119.669 120.400 -0.015 0.000 2.116 201 D HA -0.189 4.450 4.640 -0.002 0.000 0.193 201 D C 1.793 178.086 176.300 -0.012 0.000 0.998 201 D CA 1.583 55.577 54.000 -0.010 0.000 0.836 201 D CB -0.669 40.126 40.800 -0.007 0.000 0.951 201 D HN 0.697 nan 8.370 nan 0.000 0.449 202 N N -0.028 118.663 118.700 -0.015 0.000 2.289 202 N HA -0.139 4.600 4.740 -0.002 0.000 0.184 202 N C 1.754 177.255 175.510 -0.015 0.000 1.016 202 N CA 0.125 53.167 53.050 -0.014 0.000 0.872 202 N CB 0.025 38.503 38.487 -0.014 0.000 0.973 202 N HN -0.030 nan 8.380 nan 0.000 0.433 203 I N 1.302 121.861 120.570 -0.019 0.000 2.614 203 I HA -0.185 3.984 4.170 -0.002 0.000 0.258 203 I C 2.163 178.268 176.117 -0.021 0.000 1.189 203 I CA 1.073 62.360 61.300 -0.022 0.000 1.462 203 I CB -0.176 37.807 38.000 -0.028 0.000 1.092 203 I HN 0.124 nan 8.210 nan 0.000 0.442 204 K N 1.247 121.636 120.400 -0.018 0.000 2.019 204 K HA 0.032 4.351 4.320 -0.002 0.000 0.209 204 K C 1.558 178.151 176.600 -0.011 0.000 1.032 204 K CA 1.062 57.340 56.287 -0.015 0.000 0.947 204 K CB -0.369 32.125 32.500 -0.010 0.000 0.757 204 K HN 0.023 nan 8.250 nan 0.000 0.444 208 V N 1.090 120.991 119.914 -0.021 0.000 2.250 208 V HA -0.329 3.790 4.120 -0.002 0.000 0.253 208 V C 1.751 177.834 176.094 -0.018 0.000 1.065 208 V CA 2.555 64.842 62.300 -0.021 0.000 1.039 208 V CB -0.746 31.062 31.823 -0.025 0.000 0.647 208 V HN 0.805 nan 8.190 nan 0.000 0.446 209 E N -0.937 119.253 120.200 -0.016 0.000 2.331 209 E HA -0.170 4.179 4.350 -0.002 0.000 0.199 209 E C 1.753 178.346 176.600 -0.011 0.000 1.008 209 E CA 1.556 57.948 56.400 -0.013 0.000 0.843 209 E CB -0.435 29.258 29.700 -0.012 0.000 0.761 209 E HN 0.719 nan 8.360 nan 0.000 0.507 210 C N -1.156 118.138 119.300 -0.011 0.000 3.228 210 C HA 0.266 4.725 4.460 -0.002 0.000 0.290 210 C C 2.332 177.317 174.990 -0.009 0.000 1.301 210 C CA -0.153 58.860 59.018 -0.008 0.000 1.703 210 C CB -0.372 27.364 27.740 -0.007 0.000 2.141 210 C HN 0.371 nan 8.230 nan 0.000 0.656 211 S N 0.484 116.178 115.700 -0.011 0.000 2.527 211 S HA 0.083 4.552 4.470 -0.002 0.000 0.222 211 S C 0.558 175.152 174.600 -0.011 0.000 0.985 211 S CA 0.168 58.361 58.200 -0.011 0.000 0.921 211 S CB -0.284 62.907 63.200 -0.015 0.000 0.772 211 S HN 0.510 nan 8.310 nan 0.000 0.529 212 L N 2.873 124.090 121.223 -0.010 0.000 2.397 212 L HA 0.501 4.840 4.340 -0.002 0.000 0.271 212 L C 0.264 177.131 176.870 -0.005 0.000 1.148 212 L CA 0.820 55.654 54.840 -0.010 0.000 0.825 212 L CB 1.207 43.259 42.059 -0.012 0.000 1.117 212 L HN 0.365 nan 8.230 nan 0.000 0.456 213 T N 1.028 115.580 114.554 -0.004 0.000 2.671 213 T HA 0.893 5.242 4.350 -0.002 0.000 0.300 213 T C -0.141 174.561 174.700 0.003 0.000 1.238 213 T CA -0.259 61.842 62.100 0.002 0.000 1.020 213 T CB 0.858 69.728 68.868 0.003 0.000 1.503 213 T HN 1.704 nan 8.240 nan 0.000 0.497 214 G N 0.615 109.420 108.800 0.009 0.000 2.566 214 G HA2 0.099 4.057 3.960 -0.002 0.000 0.599 214 G HA3 0.099 4.057 3.960 -0.002 0.000 0.599 214 G C -2.471 172.441 174.900 0.019 0.000 1.292 214 G CA -0.158 44.950 45.100 0.013 0.000 0.922 214 G HN 0.779 nan 8.290 nan 0.000 0.514 215 P HA -0.128 nan 4.420 nan 0.000 0.211 215 P C 2.428 179.753 177.300 0.042 0.000 1.181 215 P CA 3.044 66.165 63.100 0.035 0.000 0.929 215 P CB -0.295 31.427 31.700 0.037 0.000 0.789 216 V N -0.892 119.039 119.914 0.029 0.000 2.252 216 V HA -0.336 3.783 4.120 -0.002 0.000 0.249 216 V C 2.369 178.481 176.094 0.029 0.000 1.056 216 V CA 2.712 65.031 62.300 0.031 0.000 1.022 216 V CB -1.891 29.930 31.823 -0.004 0.000 0.641 216 V HN -0.021 nan 8.190 nan 0.000 0.445 217 K N 2.383 122.792 120.400 0.015 0.000 2.097 217 K HA -0.257 4.061 4.320 -0.002 0.000 0.214 217 K C 2.146 178.760 176.600 0.022 0.000 1.052 217 K CA 2.750 59.044 56.287 0.013 0.000 0.932 217 K CB -0.474 32.031 32.500 0.008 0.000 0.716 217 K HN 0.802 nan 8.250 nan 0.000 0.455 218 R N -1.518 119.001 120.500 0.032 0.000 2.393 218 R HA 0.359 4.698 4.340 -0.002 0.000 0.244 218 R C 1.083 177.418 176.300 0.059 0.000 0.920 218 R CA 0.185 56.308 56.100 0.039 0.000 1.076 218 R CB 0.442 30.763 30.300 0.036 0.000 1.119 218 R HN 0.325 nan 8.270 nan 0.000 0.524 219 G N 1.592 110.438 108.800 0.077 0.000 3.138 219 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.247 219 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.247 219 G C -0.712 174.300 174.900 0.187 0.000 1.642 219 G CA -0.078 45.095 45.100 0.120 0.000 1.087 219 G HN 0.344 nan 8.290 nan 0.000 0.558 220 D N -0.033 120.500 120.400 0.221 0.000 2.720 220 D HA -0.173 4.466 4.640 -0.002 0.000 0.229 220 D C 0.789 177.212 176.300 0.205 0.000 1.198 220 D CA 1.721 55.842 54.000 0.202 0.000 0.639 220 D CB -1.532 39.324 40.800 0.094 0.000 1.003 220 D HN 1.048 nan 8.370 nan 0.000 0.411 221 W N -0.194 121.115 121.300 0.016 0.000 2.699 221 W HA -0.035 4.624 4.660 -0.001 0.000 0.249 221 W C 1.683 178.218 176.519 0.026 0.000 1.280 221 W CA 0.327 57.686 57.345 0.022 0.000 1.345 221 W CB -0.041 29.428 29.460 0.016 0.000 1.128 221 W HN 0.235 nan 8.180 nan 0.000 0.642 222 Q N 0.795 119.902 119.800 -1.155 0.000 2.311 222 Q HA -0.097 4.242 4.340 -0.002 0.000 0.203 222 Q C 1.813 177.487 176.000 -0.544 0.000 0.954 222 Q CA 1.182 56.196 55.803 -1.314 0.000 0.885 222 Q CB 0.147 28.195 28.738 -1.150 0.000 0.963 222 Q HN 0.386 nan 8.270 nan 0.000 0.471 223 V N -0.523 119.212 119.914 -0.298 0.000 2.446 223 V HA -0.158 3.961 4.120 -0.002 0.000 0.244 223 V C 2.120 178.167 176.094 -0.077 0.000 1.039 223 V CA 0.935 63.153 62.300 -0.137 0.000 1.045 223 V CB 0.096 31.889 31.823 -0.051 0.000 0.681 223 V HN 0.168 nan 8.190 nan 0.000 0.459 224 V N 0.252 120.139 119.914 -0.045 0.000 2.343 224 V HA -0.232 3.887 4.120 -0.002 0.000 0.247 224 V C 2.564 178.689 176.094 0.052 0.000 1.051 224 V CA 2.283 64.632 62.300 0.081 0.000 1.036 224 V CB -0.476 31.408 31.823 0.102 0.000 0.654 224 V HN 0.615 nan 8.190 nan 0.000 0.451 225 E N 0.713 120.846 120.200 -0.112 0.000 2.047 225 E HA -0.217 4.132 4.350 -0.002 0.000 0.191 225 E C 2.128 178.636 176.600 -0.153 0.000 0.987 225 E CA 1.689 58.009 56.400 -0.134 0.000 0.799 225 E CB -0.288 29.266 29.700 -0.243 0.000 0.752 225 E HN 0.632 nan 8.360 nan 0.000 0.449 226 E N -0.042 120.047 120.200 -0.185 0.000 2.153 226 E HA -0.165 4.184 4.350 -0.002 0.000 0.194 226 E C 1.752 178.271 176.600 -0.135 0.000 0.988 226 E CA 1.100 57.408 56.400 -0.153 0.000 0.811 226 E CB -0.020 29.587 29.700 -0.154 0.000 0.746 226 E HN 0.394 nan 8.360 nan 0.000 0.466 227 E N -0.031 120.099 120.200 -0.116 0.000 2.427 227 E HA -0.066 4.283 4.350 -0.002 0.000 0.196 227 E C 1.891 178.277 176.600 -0.357 0.000 1.028 227 E CA -0.001 56.325 56.400 -0.122 0.000 0.864 227 E CB 0.169 29.886 29.700 0.028 0.000 0.813 227 E HN 0.067 nan 8.360 nan 0.000 0.514 228 R N 0.584 120.829 120.500 -0.425 0.000 2.093 228 R HA -0.079 4.260 4.340 -0.002 0.000 0.224 228 R C 2.567 178.685 176.300 -0.304 0.000 1.101 228 R CA 1.280 56.986 56.100 -0.658 0.000 0.979 228 R CB 0.029 30.124 30.300 -0.342 0.000 0.877 228 R HN 0.047 nan 8.270 nan 0.000 0.441 229 R N 0.801 121.187 120.500 -0.190 0.000 2.115 229 R HA -0.097 4.242 4.340 -0.002 0.000 0.226 229 R C 1.794 178.021 176.300 -0.122 0.000 1.100 229 R CA 1.664 57.691 56.100 -0.122 0.000 0.980 229 R CB -0.850 29.389 30.300 -0.103 0.000 0.875 229 R HN 0.241 nan 8.270 nan 0.000 0.445 230 E N -0.909 119.206 120.200 -0.142 0.000 2.208 230 E HA -0.072 4.277 4.350 -0.002 0.000 0.193 230 E C 1.631 178.124 176.600 -0.178 0.000 0.988 230 E CA 1.022 57.331 56.400 -0.152 0.000 0.828 230 E CB -0.408 29.213 29.700 -0.132 0.000 0.763 230 E HN 0.722 nan 8.360 nan 0.000 0.478 231 Y N 0.792 120.926 120.300 -0.276 0.000 2.153 231 Y HA -0.075 4.475 4.550 -0.001 0.000 0.289 231 Y C 2.269 178.089 175.900 -0.134 0.000 1.127 231 Y CA 2.124 60.111 58.100 -0.187 0.000 1.131 231 Y CB -0.060 38.220 38.460 -0.300 0.000 0.995 231 Y HN 0.097 nan 8.280 nan 0.000 0.505 232 E N 0.339 120.607 120.200 0.113 0.000 2.058 232 E HA -0.260 4.089 4.350 -0.002 0.000 0.194 232 E C 2.049 178.605 176.600 -0.074 0.000 0.997 232 E CA 1.679 58.123 56.400 0.073 0.000 0.801 232 E CB -0.062 29.658 29.700 0.033 0.000 0.746 232 E HN 0.473 nan 8.360 nan 0.000 0.450 233 K N 0.109 120.426 120.400 -0.138 0.000 2.063 233 K HA -0.135 4.183 4.320 -0.002 0.000 0.208 233 K C 2.200 178.633 176.600 -0.279 0.000 1.048 233 K CA 1.483 57.666 56.287 -0.173 0.000 0.928 233 K CB -0.103 32.300 32.500 -0.162 0.000 0.713 233 K HN 0.275 nan 8.250 nan 0.000 0.442 234 I N -0.235 120.045 120.570 -0.483 0.000 2.406 234 I HA -0.139 4.030 4.170 -0.002 0.000 0.249 234 I C 1.122 176.719 176.117 -0.866 0.000 1.122 234 I CA 0.912 61.755 61.300 -0.760 0.000 1.431 234 I CB -0.005 37.316 38.000 -1.132 0.000 1.087 234 I HN -0.022 nan 8.210 nan 0.000 0.424 235 F N -0.775 119.016 119.950 -0.266 0.000 2.690 235 F HA 0.458 4.984 4.527 -0.002 0.000 0.332 235 F C 1.653 177.390 175.800 -0.105 0.000 1.215 235 F CA -0.554 57.315 58.000 -0.218 0.000 1.086 235 F CB -0.098 38.696 39.000 -0.345 0.000 1.828 235 F HN -0.321 nan 8.300 nan 0.000 0.519 236 G N -0.797 108.108 108.800 0.174 0.000 3.192 236 G HA2 0.205 4.164 3.960 -0.002 0.000 0.239 236 G HA3 0.205 4.164 3.960 -0.002 0.000 0.239 236 G C -0.443 174.524 174.900 0.111 0.000 1.084 236 G CA -0.022 45.135 45.100 0.095 0.000 0.784 236 G HN 0.540 nan 8.290 nan 0.000 0.540 237 N N -1.312 117.504 118.700 0.193 0.000 3.387 237 N HA 0.124 4.862 4.740 -0.002 0.000 0.294 237 N C -0.214 175.487 175.510 0.319 0.000 1.519 237 N CA 0.162 53.323 53.050 0.185 0.000 0.875 237 N CB 0.457 39.023 38.487 0.130 0.000 1.657 237 N HN -0.054 nan 8.380 nan 0.000 0.527 238 T N -3.091 111.563 114.554 0.166 0.000 3.231 238 T HA 0.264 4.613 4.350 -0.002 0.000 0.292 238 T C 1.368 176.043 174.700 -0.041 0.000 1.001 238 T CA -0.089 62.028 62.100 0.027 0.000 0.920 238 T CB -0.372 68.477 68.868 -0.031 0.000 1.140 238 T HN 0.202 nan 8.240 nan 0.000 0.525 239 V N 1.653 121.582 119.914 0.024 0.000 2.220 239 V HA -0.144 3.975 4.120 -0.002 0.000 0.246 239 V C 2.463 178.529 176.094 -0.047 0.000 1.049 239 V CA 1.841 64.140 62.300 -0.003 0.000 1.003 239 V CB -0.737 31.096 31.823 0.016 0.000 0.634 239 V HN 0.471 nan 8.190 nan 0.000 0.444 240 L N -0.622 120.574 121.223 -0.045 0.000 2.012 240 L HA -0.210 4.129 4.340 -0.002 0.000 0.210 240 L C 2.283 179.054 176.870 -0.165 0.000 1.073 240 L CA 2.193 56.988 54.840 -0.075 0.000 0.748 240 L CB -1.209 40.843 42.059 -0.011 0.000 0.891 240 L HN 0.486 nan 8.230 nan 0.000 0.431 241 Y N 0.808 120.798 120.300 -0.517 0.000 2.081 241 Y HA -0.331 4.218 4.550 -0.002 0.000 0.280 241 Y C 2.217 177.938 175.900 -0.298 0.000 1.163 241 Y CA 2.363 60.110 58.100 -0.588 0.000 1.135 241 Y CB -0.410 37.335 38.460 -1.191 0.000 0.970 241 Y HN 0.363 nan 8.280 nan 0.000 0.498 242 D N -0.299 120.064 120.400 -0.061 0.000 2.218 242 D HA -0.141 4.497 4.640 -0.002 0.000 0.204 242 D C 1.963 178.200 176.300 -0.106 0.000 0.976 242 D CA 1.385 55.359 54.000 -0.043 0.000 0.853 242 D CB -0.207 40.603 40.800 0.016 0.000 0.939 242 D HN 0.381 nan 8.370 nan 0.000 0.481 243 E N 0.244 120.377 120.200 -0.112 0.000 2.046 243 E HA -0.053 4.296 4.350 -0.002 0.000 0.190 243 E C 1.966 178.497 176.600 -0.115 0.000 0.982 243 E CA 0.478 56.824 56.400 -0.089 0.000 0.800 243 E CB -0.120 29.540 29.700 -0.067 0.000 0.756 243 E HN 0.130 nan 8.360 nan 0.000 0.449 244 I N 0.363 120.833 120.570 -0.167 0.000 2.361 244 I HA -0.188 3.981 4.170 -0.002 0.000 0.251 244 I C 2.153 178.152 176.117 -0.196 0.000 1.133 244 I CA 0.717 61.916 61.300 -0.169 0.000 1.413 244 I CB -0.873 37.010 38.000 -0.195 0.000 1.073 244 I HN 0.034 nan 8.210 nan 0.000 0.424 245 V N 1.181 120.930 119.914 -0.275 0.000 2.323 245 V HA -0.251 3.868 4.120 -0.002 0.000 0.244 245 V C 2.587 178.611 176.094 -0.116 0.000 1.041 245 V CA 1.823 63.987 62.300 -0.226 0.000 1.025 245 V CB -0.763 30.898 31.823 -0.270 0.000 0.656 245 V HN 0.395 nan 8.190 nan 0.000 0.451 246 K N 0.012 120.356 120.400 -0.093 0.000 2.152 246 K HA -0.161 4.158 4.320 -0.002 0.000 0.206 246 K C 2.063 178.635 176.600 -0.047 0.000 1.048 246 K CA 1.497 57.753 56.287 -0.052 0.000 0.933 246 K CB -0.156 32.321 32.500 -0.039 0.000 0.721 246 K HN 0.395 nan 8.250 nan 0.000 0.447 247 L N 0.601 121.789 121.223 -0.059 0.000 2.007 247 L HA -0.140 4.199 4.340 -0.002 0.000 0.205 247 L C 2.433 179.276 176.870 -0.045 0.000 1.073 247 L CA 0.973 55.786 54.840 -0.045 0.000 0.744 247 L CB -0.492 41.540 42.059 -0.044 0.000 0.898 247 L HN 0.242 nan 8.230 nan 0.000 0.435 248 L N -0.321 120.865 121.223 -0.061 0.000 2.051 248 L HA -0.294 4.045 4.340 -0.002 0.000 0.214 248 L C 2.844 179.693 176.870 -0.035 0.000 1.076 248 L CA 1.514 56.323 54.840 -0.051 0.000 0.758 248 L CB -0.524 41.493 42.059 -0.069 0.000 0.890 248 L HN 0.267 nan 8.230 nan 0.000 0.433 249 R N -0.206 120.274 120.500 -0.033 0.000 2.073 249 R HA -0.162 4.177 4.340 -0.002 0.000 0.234 249 R C 2.186 178.476 176.300 -0.016 0.000 1.134 249 R CA 1.442 57.531 56.100 -0.018 0.000 0.952 249 R CB -0.311 29.981 30.300 -0.013 0.000 0.850 249 R HN 0.449 nan 8.270 nan 0.000 0.433 250 E N 0.160 120.349 120.200 -0.019 0.000 2.097 250 E HA -0.208 4.140 4.350 -0.002 0.000 0.196 250 E C 2.037 178.627 176.600 -0.016 0.000 1.000 250 E CA 1.642 58.032 56.400 -0.016 0.000 0.804 250 E CB -0.095 29.595 29.700 -0.017 0.000 0.740 250 E HN 0.131 nan 8.360 nan 0.000 0.454 251 V N 1.461 121.364 119.914 -0.019 0.000 2.229 251 V HA -0.269 3.850 4.120 -0.002 0.000 0.243 251 V C 2.422 178.508 176.094 -0.014 0.000 1.042 251 V CA 1.838 64.127 62.300 -0.018 0.000 1.000 251 V CB -0.954 30.857 31.823 -0.021 0.000 0.637 251 V HN 0.336 nan 8.190 nan 0.000 0.446 252 A N -0.172 122.639 122.820 -0.014 0.000 1.971 252 A HA -0.280 4.039 4.320 -0.002 0.000 0.222 252 A C 1.646 179.226 177.584 -0.007 0.000 1.182 252 A CA 1.965 53.997 52.037 -0.009 0.000 0.649 252 A CB -0.618 18.378 19.000 -0.006 0.000 0.818 252 A HN 0.717 nan 8.150 nan 0.000 0.458 253 E N 0.507 120.702 120.200 -0.008 0.000 2.452 253 E HA 0.306 4.655 4.350 -0.002 0.000 0.293 253 E C -0.579 176.017 176.600 -0.007 0.000 1.535 253 E CA -0.195 56.201 56.400 -0.007 0.000 1.816 253 E CB -0.066 29.630 29.700 -0.007 0.000 1.494 253 E HN 0.387 nan 8.360 nan 0.000 0.464 254 S N 0.000 115.696 115.700 -0.007 0.000 2.498 254 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 254 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 254 S CB 0.000 63.194 63.200 -0.009 0.000 0.593 254 S HN 0.000 nan 8.310 nan 0.000 0.517