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 3ijr_1_F DATA FIRST_RESID -1 DATA SEQUENCE NAXPQQKNFV TXPAQHQNKQ PGIESLXNPL PQFEDPNYKG SEKLKGKNVL DATA SEQUENCE ITGGDSGIGR AVSIAFAKEG ANIAIAYLDE EGDANETKQY VEKEGVKCVL DATA SEQUENCE LPGDLSDEQH CKDIVQETVR QLGSLNILVN NVAQQYPQQG LEYITAEQLE DATA SEQUENCE KTFRINIFSY FHVTKAALSH LKQGDVIINT ASIVAYEGNE TLIDYSATKG DATA SEQUENCE AIVAFTRSLS QSLVQKGIRV NGVAPGPIWT PLIPSSFDEK KVSQFGSNVP DATA SEQUENCE XQRPGQPYEL APAYVYLASS DSSYVTGQXI HVNGGVIVNG 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.517 175.510 0.011 0.000 1.280 -1 N CA 0.000 53.057 53.050 0.012 0.000 0.885 -1 N CB 0.000 38.490 38.487 0.006 0.000 1.341 3 Q N 0.364 120.165 119.800 0.001 0.000 2.247 3 Q HA 0.165 4.505 4.340 -0.000 0.000 0.211 3 Q C 0.707 176.711 176.000 0.006 0.000 0.861 3 Q CA 0.359 56.164 55.803 0.004 0.000 0.949 3 Q CB 0.684 29.424 28.738 0.004 0.000 1.115 3 Q HN 0.524 nan 8.270 nan 0.000 0.507 4 Q N 1.720 121.521 119.800 0.002 0.000 2.281 4 Q HA 0.041 4.381 4.340 -0.000 0.000 0.267 4 Q C -0.555 175.453 176.000 0.014 0.000 1.053 4 Q CA 0.305 56.111 55.803 0.005 0.000 0.905 4 Q CB 0.447 29.177 28.738 -0.013 0.000 1.195 4 Q HN 0.029 nan 8.270 nan 0.000 0.398 5 K N 3.349 123.773 120.400 0.040 0.000 2.382 5 K HA 0.150 4.470 4.320 -0.000 0.000 0.275 5 K C -0.196 176.454 176.600 0.083 0.000 1.009 5 K CA -0.183 56.142 56.287 0.064 0.000 0.970 5 K CB 0.538 33.092 32.500 0.089 0.000 0.934 5 K HN 0.541 nan 8.250 nan 0.000 0.479 6 N N 1.694 120.427 118.700 0.056 0.000 2.432 6 N HA 0.562 5.302 4.740 -0.000 0.000 0.292 6 N C -0.854 174.721 175.510 0.109 0.000 1.193 6 N CA -0.421 52.616 53.050 -0.022 0.000 0.878 6 N CB 1.119 39.548 38.487 -0.097 0.000 1.252 6 N HN 0.427 nan 8.380 nan 0.000 0.520 7 F N -2.877 117.049 119.950 -0.039 0.000 2.741 7 F HA 0.495 5.022 4.527 -0.000 0.000 0.311 7 F C -1.113 174.663 175.800 -0.039 0.000 1.149 7 F CA -1.260 56.718 58.000 -0.036 0.000 0.930 7 F CB 0.420 39.398 39.000 -0.036 0.000 1.312 7 F HN 0.035 nan 8.300 nan 0.000 0.450 8 V N 2.271 122.305 119.914 0.200 0.000 2.521 8 V HA 0.473 4.593 4.120 -0.000 0.000 0.286 8 V C 0.415 176.579 176.094 0.116 0.000 1.034 8 V CA 0.655 63.003 62.300 0.079 0.000 1.045 8 V CB 0.654 32.517 31.823 0.066 0.000 0.974 8 V HN 1.056 nan 8.190 nan 0.000 0.480 12 A N 2.604 125.457 122.820 0.055 0.000 2.484 12 A HA 0.502 4.822 4.320 -0.000 0.000 0.268 12 A C 0.277 177.922 177.584 0.101 0.000 1.114 12 A CA 0.564 52.645 52.037 0.073 0.000 0.780 12 A CB -0.176 18.854 19.000 0.049 0.000 1.061 12 A HN 0.520 nan 8.150 nan 0.000 0.505 13 Q N 1.845 121.730 119.800 0.141 0.000 2.590 13 Q HA 0.697 5.037 4.340 -0.000 0.000 0.295 13 Q C -1.389 174.732 176.000 0.202 0.000 0.973 13 Q CA -0.918 54.977 55.803 0.153 0.000 0.768 13 Q CB 1.599 30.430 28.738 0.155 0.000 1.479 13 Q HN 0.861 nan 8.270 nan 0.000 0.419 14 H N -0.548 118.546 119.070 0.039 0.000 3.123 14 H HA 0.312 4.868 4.556 -0.000 0.000 0.346 14 H C -1.848 173.476 175.328 -0.006 0.000 1.138 14 H CA -0.164 55.894 56.048 0.017 0.000 1.273 14 H CB 2.142 31.919 29.762 0.024 0.000 1.926 14 H HN 0.677 nan 8.280 nan 0.000 0.524 15 Q N 2.478 121.930 119.800 -0.580 0.000 2.312 15 Q HA 0.225 4.565 4.340 -0.000 0.000 0.263 15 Q C 0.059 175.695 176.000 -0.606 0.000 0.995 15 Q CA -1.053 54.498 55.803 -0.421 0.000 0.853 15 Q CB 1.564 30.141 28.738 -0.268 0.000 1.300 15 Q HN 0.742 nan 8.270 nan 0.000 0.448 16 N N 1.734 120.272 118.700 -0.270 0.000 2.313 16 N HA 0.029 4.769 4.740 -0.000 0.000 0.207 16 N C -0.712 174.755 175.510 -0.073 0.000 1.141 16 N CA 0.040 53.022 53.050 -0.113 0.000 0.830 16 N CB 0.459 38.967 38.487 0.034 0.000 1.008 16 N HN 0.361 nan 8.380 nan 0.000 0.481 17 K N -0.051 120.281 120.400 -0.112 0.000 2.535 17 K HA 0.229 4.549 4.320 -0.000 0.000 0.251 17 K C -1.800 174.747 176.600 -0.088 0.000 0.942 17 K CA -0.538 55.710 56.287 -0.065 0.000 0.798 17 K CB 2.019 34.489 32.500 -0.050 0.000 1.267 17 K HN 0.066 nan 8.250 nan 0.000 0.434 18 Q N 4.112 123.884 119.800 -0.048 0.000 2.365 18 Q HA 0.491 4.831 4.340 -0.000 0.000 0.269 18 Q C -2.418 173.565 176.000 -0.030 0.000 1.061 18 Q CA -2.176 53.581 55.803 -0.076 0.000 0.816 18 Q CB 1.744 30.414 28.738 -0.115 0.000 1.325 18 Q HN 0.395 nan 8.270 nan 0.000 0.446 19 P HA 0.097 nan 4.420 nan 0.000 0.268 19 P C -0.341 176.894 177.300 -0.109 0.000 1.204 19 P CA -0.004 63.042 63.100 -0.090 0.000 0.768 19 P CB 0.621 32.289 31.700 -0.053 0.000 0.842 20 G N 2.525 111.230 108.800 -0.157 0.000 2.634 20 G HA2 0.361 4.321 3.960 -0.000 0.000 0.255 20 G HA3 0.361 4.321 3.960 -0.000 0.000 0.255 20 G C -0.525 174.284 174.900 -0.152 0.000 1.205 20 G CA -0.427 44.570 45.100 -0.172 0.000 0.884 20 G HN 0.402 nan 8.290 nan 0.000 0.549 21 I N 0.431 120.913 120.570 -0.147 0.000 2.354 21 I HA 0.219 4.389 4.170 -0.000 0.000 0.292 21 I C 1.116 177.143 176.117 -0.150 0.000 0.989 21 I CA -0.545 60.678 61.300 -0.129 0.000 1.188 21 I CB 1.233 39.176 38.000 -0.095 0.000 1.342 21 I HN 0.891 nan 8.210 nan 0.000 0.457 22 E N 3.735 123.841 120.200 -0.156 0.000 2.072 22 E HA -0.183 4.166 4.350 -0.000 0.000 0.191 22 E C 1.841 178.377 176.600 -0.108 0.000 0.985 22 E CA 1.752 58.054 56.400 -0.164 0.000 0.801 22 E CB 0.388 29.986 29.700 -0.169 0.000 0.750 22 E HN 0.745 nan 8.360 nan 0.000 0.452 23 S N 0.042 115.695 115.700 -0.079 0.000 2.465 23 S HA -0.112 4.358 4.470 -0.000 0.000 0.241 23 S C 1.106 175.689 174.600 -0.028 0.000 1.000 23 S CA 0.374 58.551 58.200 -0.038 0.000 0.964 23 S CB -0.396 62.785 63.200 -0.031 0.000 0.763 23 S HN 0.136 nan 8.310 nan 0.000 0.512 27 P HA 0.346 nan 4.420 nan 0.000 0.278 27 P C -0.169 177.359 177.300 0.380 0.000 1.266 27 P CA -0.574 62.688 63.100 0.271 0.000 0.807 27 P CB 1.100 32.905 31.700 0.175 0.000 1.094 28 L N 1.637 122.996 121.223 0.226 0.000 2.499 28 L HA 0.140 4.480 4.340 -0.000 0.000 0.273 28 L C -1.804 175.210 176.870 0.238 0.000 1.195 28 L CA -1.513 53.435 54.840 0.180 0.000 0.882 28 L CB -0.723 41.419 42.059 0.138 0.000 1.133 28 L HN 0.241 nan 8.230 nan 0.000 0.483 29 P HA -0.015 nan 4.420 nan 0.000 0.264 29 P C -1.056 176.378 177.300 0.224 0.000 1.193 29 P CA 0.048 63.292 63.100 0.240 0.000 0.763 29 P CB 0.341 32.078 31.700 0.061 0.000 0.810 30 Q N 2.445 122.370 119.800 0.209 0.000 2.344 30 Q HA 0.162 4.502 4.340 -0.000 0.000 0.253 30 Q C 0.191 176.272 176.000 0.135 0.000 1.050 30 Q CA -0.014 55.827 55.803 0.064 0.000 0.912 30 Q CB 0.009 28.849 28.738 0.170 0.000 1.258 30 Q HN 0.536 nan 8.270 nan 0.000 0.443 31 F N -0.037 119.936 119.950 0.039 0.000 2.695 31 F HA 0.392 4.919 4.527 -0.000 0.000 0.303 31 F C 0.228 176.010 175.800 -0.030 0.000 1.091 31 F CA -0.561 57.433 58.000 -0.011 0.000 1.300 31 F CB 0.567 39.482 39.000 -0.143 0.000 1.071 31 F HN 0.321 nan 8.300 nan 0.000 0.578 32 E N 1.194 121.190 120.200 -0.340 0.000 2.290 32 E HA 0.139 4.489 4.350 -0.000 0.000 0.274 32 E C -1.841 174.515 176.600 -0.406 0.000 0.889 32 E CA -0.744 55.491 56.400 -0.275 0.000 0.760 32 E CB 1.529 30.988 29.700 -0.400 0.000 1.206 32 E HN 0.063 nan 8.360 nan 0.000 0.419 33 D N 5.312 125.512 120.400 -0.333 0.000 2.313 33 D HA 0.212 4.852 4.640 -0.000 0.000 0.239 33 D C -1.784 174.429 176.300 -0.145 0.000 1.142 33 D CA -2.349 51.398 54.000 -0.421 0.000 0.847 33 D CB 1.780 42.442 40.800 -0.230 0.000 1.082 33 D HN 0.232 nan 8.370 nan 0.000 0.480 34 P HA -0.063 nan 4.420 nan 0.000 0.220 34 P C 0.702 178.003 177.300 0.001 0.000 1.148 34 P CA 0.667 63.732 63.100 -0.059 0.000 0.803 34 P CB 0.339 31.992 31.700 -0.077 0.000 0.782 35 N N -1.717 116.982 118.700 -0.002 0.000 2.409 35 N HA -0.100 4.640 4.740 -0.000 0.000 0.179 35 N C 0.431 175.975 175.510 0.057 0.000 1.032 35 N CA 0.218 53.280 53.050 0.020 0.000 0.898 35 N CB -0.829 37.664 38.487 0.010 0.000 0.971 35 N HN 0.238 nan 8.380 nan 0.000 0.441 36 Y N 2.453 122.747 120.300 -0.009 0.000 2.802 36 Y HA -0.104 4.446 4.550 0.000 0.000 0.333 36 Y C -0.018 175.903 175.900 0.034 0.000 1.244 36 Y CA 0.458 58.575 58.100 0.027 0.000 1.558 36 Y CB 0.105 38.593 38.460 0.046 0.000 1.233 36 Y HN -0.181 nan 8.280 nan 0.000 0.547 37 K N 5.153 125.298 120.400 -0.425 0.000 2.307 37 K HA 0.459 4.779 4.320 -0.000 0.000 0.263 37 K C 0.199 176.551 176.600 -0.413 0.000 0.973 37 K CA -0.555 55.575 56.287 -0.262 0.000 0.846 37 K CB 1.511 33.915 32.500 -0.161 0.000 1.100 37 K HN 0.832 nan 8.250 nan 0.000 0.438 38 G N 0.239 108.960 108.800 -0.131 0.000 2.572 38 G HA2 0.274 4.234 3.960 -0.000 0.000 0.261 38 G HA3 0.274 4.234 3.960 -0.000 0.000 0.261 38 G C 0.029 174.907 174.900 -0.037 0.000 1.197 38 G CA -0.516 44.572 45.100 -0.019 0.000 0.870 38 G HN 0.593 nan 8.290 nan 0.000 0.548 39 S N -1.645 114.054 115.700 -0.003 0.000 2.924 39 S HA 0.289 4.759 4.470 -0.000 0.000 0.244 39 S C 0.088 174.693 174.600 0.008 0.000 0.842 39 S CA 0.046 58.242 58.200 -0.008 0.000 1.086 39 S CB 0.016 63.201 63.200 -0.026 0.000 1.295 39 S HN 0.800 nan 8.310 nan 0.000 0.500 40 E N 0.937 121.150 120.200 0.021 0.000 2.722 40 E HA -0.242 4.108 4.350 -0.000 0.000 0.265 40 E C 0.800 177.402 176.600 0.004 0.000 1.081 40 E CA 0.855 57.264 56.400 0.015 0.000 0.781 40 E CB -1.287 28.418 29.700 0.008 0.000 1.372 40 E HN 0.656 nan 8.360 nan 0.000 0.423 41 K N -0.074 120.331 120.400 0.008 0.000 2.211 41 K HA -0.082 4.238 4.320 -0.000 0.000 0.204 41 K C 1.472 178.040 176.600 -0.052 0.000 1.047 41 K CA 1.098 57.378 56.287 -0.011 0.000 0.935 41 K CB 0.096 32.602 32.500 0.010 0.000 0.728 41 K HN 0.292 nan 8.250 nan 0.000 0.452 42 L N 0.530 121.717 121.223 -0.060 0.000 3.267 42 L HA 0.162 4.502 4.340 -0.000 0.000 0.289 42 L C -0.103 176.739 176.870 -0.048 0.000 1.260 42 L CA -0.476 54.305 54.840 -0.099 0.000 1.034 42 L CB 0.512 42.449 42.059 -0.205 0.000 1.413 42 L HN -0.036 nan 8.230 nan 0.000 0.594 43 K N 1.709 122.096 120.400 -0.021 0.000 2.440 43 K HA 0.053 4.373 4.320 -0.000 0.000 0.275 43 K C 1.255 177.852 176.600 -0.006 0.000 1.082 43 K CA 1.245 57.529 56.287 -0.004 0.000 1.135 43 K CB 0.081 32.581 32.500 -0.000 0.000 0.864 43 K HN 0.376 nan 8.250 nan 0.000 0.479 44 G N 3.129 111.930 108.800 0.002 0.000 2.179 44 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.260 44 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.260 44 G C -0.132 174.768 174.900 0.001 0.000 0.977 44 G CA 0.086 45.188 45.100 0.004 0.000 0.641 44 G HN 0.565 nan 8.290 nan 0.000 0.533 45 K N 0.772 121.166 120.400 -0.009 0.000 2.258 45 K HA 0.338 4.658 4.320 -0.000 0.000 0.264 45 K C 0.029 176.635 176.600 0.009 0.000 1.007 45 K CA -0.342 55.939 56.287 -0.011 0.000 0.941 45 K CB 0.390 32.864 32.500 -0.042 0.000 0.966 45 K HN 0.239 nan 8.250 nan 0.000 0.480 46 N N 1.086 119.794 118.700 0.014 0.000 2.417 46 N HA 0.289 5.029 4.740 -0.000 0.000 0.274 46 N C -0.963 174.571 175.510 0.040 0.000 0.987 46 N CA -0.445 52.620 53.050 0.025 0.000 0.912 46 N CB 1.675 40.169 38.487 0.012 0.000 1.177 46 N HN 0.086 nan 8.380 nan 0.000 0.490 47 V N 2.181 122.135 119.914 0.067 0.000 2.604 47 V HA 0.458 4.578 4.120 -0.000 0.000 0.305 47 V C -0.434 175.699 176.094 0.064 0.000 1.043 47 V CA -0.931 61.429 62.300 0.100 0.000 0.888 47 V CB 2.155 34.110 31.823 0.220 0.000 0.995 47 V HN 0.423 nan 8.190 nan 0.000 0.429 48 L N 5.786 127.037 121.223 0.047 0.000 2.305 48 L HA 0.689 5.029 4.340 -0.000 0.000 0.284 48 L C -0.767 176.105 176.870 0.004 0.000 1.013 48 L CA -0.099 54.748 54.840 0.013 0.000 0.819 48 L CB 1.136 43.189 42.059 -0.010 0.000 1.227 48 L HN 0.712 nan 8.230 nan 0.000 0.417 49 I N 4.813 125.371 120.570 -0.020 0.000 2.410 49 I HA 0.420 4.590 4.170 -0.000 0.000 0.286 49 I C -0.323 175.762 176.117 -0.053 0.000 1.009 49 I CA -0.277 60.985 61.300 -0.063 0.000 1.111 49 I CB 1.737 39.659 38.000 -0.130 0.000 1.262 49 I HN 0.821 nan 8.210 nan 0.000 0.443 50 T N 2.594 117.108 114.554 -0.068 0.000 2.817 50 T HA 0.509 4.859 4.350 -0.000 0.000 0.293 50 T C 0.917 175.599 174.700 -0.031 0.000 0.964 50 T CA 0.280 62.358 62.100 -0.037 0.000 1.085 50 T CB 1.260 70.095 68.868 -0.055 0.000 0.921 50 T HN 1.255 nan 8.240 nan 0.000 0.502 51 G N 2.105 110.915 108.800 0.017 0.000 2.147 51 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.244 51 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.244 51 G C 0.824 175.689 174.900 -0.058 0.000 1.005 51 G CA -0.036 45.067 45.100 0.005 0.000 0.713 51 G HN 1.422 nan 8.290 nan 0.000 0.515 52 G N 0.371 109.132 108.800 -0.065 0.000 3.026 52 G HA2 0.251 4.211 3.960 -0.000 0.000 0.208 52 G HA3 0.251 4.211 3.960 -0.000 0.000 0.208 52 G C 1.217 176.014 174.900 -0.172 0.000 1.169 52 G CA 1.205 46.221 45.100 -0.140 0.000 0.788 52 G HN 0.721 nan 8.290 nan 0.000 0.533 53 D N 0.136 120.436 120.400 -0.167 0.000 2.289 53 D HA -0.020 4.620 4.640 -0.000 0.000 0.207 53 D C 1.252 177.394 176.300 -0.264 0.000 0.966 53 D CA 0.942 54.783 54.000 -0.265 0.000 0.868 53 D CB 0.090 40.686 40.800 -0.341 0.000 0.943 53 D HN 0.371 nan 8.370 nan 0.000 0.514 54 S N -1.992 113.577 115.700 -0.219 0.000 2.688 54 S HA 0.547 5.017 4.470 -0.000 0.000 0.275 54 S C 0.756 175.242 174.600 -0.190 0.000 1.175 54 S CA -0.292 57.773 58.200 -0.224 0.000 0.818 54 S CB 1.713 64.796 63.200 -0.195 0.000 1.157 54 S HN 0.461 nan 8.310 nan 0.000 0.482 55 G N 1.258 109.953 108.800 -0.174 0.000 2.652 55 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.318 55 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.318 55 G C 0.791 175.625 174.900 -0.109 0.000 1.295 55 G CA 0.651 45.674 45.100 -0.129 0.000 0.999 55 G HN 1.187 nan 8.290 nan 0.000 0.548 56 I N 1.553 122.066 120.570 -0.095 0.000 2.208 56 I HA -0.128 4.042 4.170 -0.000 0.000 0.245 56 I C 3.107 179.075 176.117 -0.250 0.000 1.097 56 I CA 1.950 63.174 61.300 -0.127 0.000 1.363 56 I CB -0.732 37.222 38.000 -0.076 0.000 1.051 56 I HN 0.621 nan 8.210 nan 0.000 0.413 57 G N 0.426 109.082 108.800 -0.240 0.000 2.432 57 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.219 57 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.219 57 G C 1.769 176.494 174.900 -0.292 0.000 1.135 57 G CA 0.675 45.599 45.100 -0.294 0.000 0.767 57 G HN 0.337 nan 8.290 nan 0.000 0.550 58 R N 0.458 120.806 120.500 -0.254 0.000 2.090 58 R HA 0.154 4.494 4.340 -0.000 0.000 0.228 58 R C 2.770 178.926 176.300 -0.240 0.000 1.110 58 R CA 1.337 57.267 56.100 -0.284 0.000 0.973 58 R CB -0.371 29.706 30.300 -0.372 0.000 0.869 58 R HN 0.233 nan 8.270 nan 0.000 0.440 59 A N 0.550 123.269 122.820 -0.169 0.000 1.902 59 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 59 A C 2.232 179.695 177.584 -0.201 0.000 1.181 59 A CA 1.560 53.545 52.037 -0.087 0.000 0.623 59 A CB -0.491 18.495 19.000 -0.024 0.000 0.818 59 A HN 0.221 nan 8.150 nan 0.000 0.443 60 V N -0.087 119.603 119.914 -0.373 0.000 2.358 60 V HA -0.201 3.919 4.120 -0.000 0.000 0.246 60 V C 2.766 178.485 176.094 -0.625 0.000 1.047 60 V CA 2.205 64.131 62.300 -0.622 0.000 1.035 60 V CB -0.861 30.377 31.823 -0.976 0.000 0.658 60 V HN 0.552 nan 8.190 nan 0.000 0.452 61 S N 0.233 115.680 115.700 -0.423 0.000 2.359 61 S HA -0.162 4.308 4.470 -0.000 0.000 0.224 61 S C 1.898 176.450 174.600 -0.080 0.000 1.035 61 S CA 1.881 59.936 58.200 -0.242 0.000 1.018 61 S CB -0.373 62.719 63.200 -0.180 0.000 0.876 61 S HN 0.513 nan 8.310 nan 0.000 0.448 62 I N 1.671 122.196 120.570 -0.075 0.000 2.179 62 I HA -0.202 3.968 4.170 -0.000 0.000 0.242 62 I C 2.720 178.870 176.117 0.056 0.000 1.088 62 I CA 1.121 62.434 61.300 0.022 0.000 1.357 62 I CB -0.529 37.492 38.000 0.035 0.000 1.051 62 I HN 0.268 nan 8.210 nan 0.000 0.409 63 A N 0.794 123.611 122.820 -0.005 0.000 1.933 63 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 63 A C 2.088 179.845 177.584 0.289 0.000 1.175 63 A CA 1.504 53.545 52.037 0.007 0.000 0.628 63 A CB -0.801 18.134 19.000 -0.107 0.000 0.814 63 A HN 0.310 nan 8.150 nan 0.000 0.444 64 F N 0.161 120.116 119.950 0.009 0.000 2.186 64 F HA -0.046 4.481 4.527 0.000 0.000 0.299 64 F C 2.806 178.638 175.800 0.054 0.000 1.090 64 F CA 0.234 58.259 58.000 0.042 0.000 1.307 64 F CB -1.135 37.877 39.000 0.020 0.000 1.019 64 F HN 0.281 nan 8.300 nan 0.000 0.489 65 A N 0.052 123.017 122.820 0.243 0.000 1.877 65 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 65 A C 2.277 179.952 177.584 0.151 0.000 1.186 65 A CA 1.701 53.833 52.037 0.158 0.000 0.620 65 A CB -0.700 18.374 19.000 0.124 0.000 0.822 65 A HN 0.318 nan 8.150 nan 0.000 0.443 66 K N -0.304 120.206 120.400 0.182 0.000 2.209 66 K HA -0.101 4.219 4.320 -0.000 0.000 0.204 66 K C 0.959 177.674 176.600 0.192 0.000 1.048 66 K CA 1.192 57.602 56.287 0.205 0.000 0.940 66 K CB -0.004 32.674 32.500 0.297 0.000 0.729 66 K HN 0.385 nan 8.250 nan 0.000 0.451 67 E N -0.431 119.880 120.200 0.186 0.000 2.437 67 E HA 0.041 4.391 4.350 -0.000 0.000 0.189 67 E C 0.818 177.454 176.600 0.060 0.000 1.054 67 E CA 0.368 56.839 56.400 0.119 0.000 0.874 67 E CB 0.764 30.520 29.700 0.094 0.000 1.011 67 E HN 0.476 nan 8.360 nan 0.000 0.474 68 G N 1.006 109.849 108.800 0.072 0.000 2.157 68 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.248 68 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.248 68 G C 0.477 175.401 174.900 0.039 0.000 0.979 68 G CA 0.157 45.286 45.100 0.049 0.000 0.650 68 G HN 0.503 nan 8.290 nan 0.000 0.529 69 A N -0.129 122.722 122.820 0.051 0.000 2.316 69 A HA 0.677 4.997 4.320 -0.000 0.000 0.284 69 A C 0.328 177.956 177.584 0.074 0.000 1.115 69 A CA -0.412 51.655 52.037 0.050 0.000 0.812 69 A CB 0.420 19.448 19.000 0.048 0.000 1.064 69 A HN 0.297 nan 8.150 nan 0.000 0.489 70 N N 1.109 119.843 118.700 0.058 0.000 2.479 70 N HA 0.424 5.164 4.740 -0.000 0.000 0.285 70 N C -0.863 174.688 175.510 0.068 0.000 1.075 70 N CA -0.085 52.997 53.050 0.054 0.000 0.967 70 N CB 1.253 39.760 38.487 0.034 0.000 1.137 70 N HN 0.408 nan 8.380 nan 0.000 0.472 71 I N 0.988 121.595 120.570 0.061 0.000 2.436 71 I HA 0.374 4.544 4.170 -0.000 0.000 0.289 71 I C -0.004 176.134 176.117 0.034 0.000 1.010 71 I CA -1.143 60.193 61.300 0.059 0.000 1.098 71 I CB 0.996 39.029 38.000 0.055 0.000 1.266 71 I HN 0.335 nan 8.210 nan 0.000 0.434 72 A N 7.899 130.736 122.820 0.029 0.000 2.249 72 A HA 0.779 5.099 4.320 -0.000 0.000 0.314 72 A C -0.319 177.280 177.584 0.025 0.000 1.290 72 A CA -0.421 51.629 52.037 0.022 0.000 0.893 72 A CB 0.389 19.394 19.000 0.007 0.000 1.165 72 A HN 0.660 nan 8.150 nan 0.000 0.530 73 I N 2.748 123.347 120.570 0.048 0.000 2.330 73 I HA 0.471 4.641 4.170 -0.000 0.000 0.289 73 I C 0.599 176.831 176.117 0.192 0.000 1.001 73 I CA -0.187 61.156 61.300 0.072 0.000 1.193 73 I CB 1.675 39.692 38.000 0.027 0.000 1.345 73 I HN 0.681 nan 8.210 nan 0.000 0.461 74 A N 7.277 130.183 122.820 0.143 0.000 2.312 74 A HA 0.861 5.181 4.320 -0.000 0.000 0.326 74 A C -0.973 176.754 177.584 0.239 0.000 1.172 74 A CA -0.229 51.886 52.037 0.129 0.000 0.821 74 A CB 0.710 19.721 19.000 0.018 0.000 1.166 74 A HN 0.756 nan 8.150 nan 0.000 0.493 75 Y N -0.848 119.466 120.300 0.024 0.000 2.750 75 Y HA 0.559 5.109 4.550 -0.000 0.000 0.335 75 Y C 0.013 175.927 175.900 0.024 0.000 1.252 75 Y CA -1.070 57.033 58.100 0.005 0.000 1.064 75 Y CB 0.405 38.848 38.460 -0.028 0.000 1.321 75 Y HN 0.520 nan 8.280 nan 0.000 0.451 76 L N 1.339 122.587 121.223 0.043 0.000 2.056 76 L HA 0.192 4.532 4.340 -0.000 0.000 0.202 76 L C 0.828 177.648 176.870 -0.084 0.000 1.086 76 L CA 2.648 57.457 54.840 -0.052 0.000 0.758 76 L CB -0.407 41.654 42.059 0.004 0.000 0.912 76 L HN 0.975 nan 8.230 nan 0.000 0.446 77 D N -3.040 117.413 120.400 0.087 0.000 2.583 77 D HA 0.033 4.673 4.640 -0.000 0.000 0.282 77 D C -0.211 176.199 176.300 0.183 0.000 1.485 77 D CA -0.119 53.944 54.000 0.105 0.000 0.834 77 D CB -0.968 39.845 40.800 0.021 0.000 1.258 77 D HN 0.262 nan 8.370 nan 0.000 0.470 78 E N 1.554 121.901 120.200 0.245 0.000 2.148 78 E HA 0.123 4.473 4.350 -0.000 0.000 0.308 78 E C 1.071 177.654 176.600 -0.029 0.000 1.278 78 E CA -0.098 56.339 56.400 0.061 0.000 1.368 78 E CB 0.492 30.181 29.700 -0.019 0.000 1.229 78 E HN 0.118 nan 8.360 nan 0.000 0.494 79 E N 0.729 120.964 120.200 0.057 0.000 2.097 79 E HA -0.202 4.148 4.350 -0.000 0.000 0.196 79 E C 2.011 178.556 176.600 -0.092 0.000 1.000 79 E CA 1.421 57.824 56.400 0.005 0.000 0.804 79 E CB -0.228 29.509 29.700 0.062 0.000 0.740 79 E HN 0.590 nan 8.360 nan 0.000 0.454 80 G N 1.404 110.160 108.800 -0.072 0.000 2.418 80 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 80 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 80 G C 1.258 176.087 174.900 -0.119 0.000 1.158 80 G CA 0.913 45.967 45.100 -0.077 0.000 0.771 80 G HN 0.167 nan 8.290 nan 0.000 0.545 81 D N 0.959 121.265 120.400 -0.156 0.000 2.117 81 D HA 0.001 4.641 4.640 -0.000 0.000 0.198 81 D C 2.829 178.964 176.300 -0.276 0.000 0.982 81 D CA 1.207 55.085 54.000 -0.204 0.000 0.828 81 D CB -0.462 40.213 40.800 -0.208 0.000 0.967 81 D HN 0.289 nan 8.370 nan 0.000 0.464 82 A N 1.479 124.058 122.820 -0.403 0.000 1.930 82 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 82 A C 1.847 179.249 177.584 -0.303 0.000 1.175 82 A CA 1.967 53.678 52.037 -0.544 0.000 0.627 82 A CB -0.680 17.578 19.000 -1.237 0.000 0.815 82 A HN 0.392 nan 8.150 nan 0.000 0.443 83 N N 0.057 118.633 118.700 -0.207 0.000 2.250 83 N HA -0.149 4.591 4.740 -0.000 0.000 0.181 83 N C 1.507 176.967 175.510 -0.084 0.000 1.017 83 N CA 1.531 54.513 53.050 -0.112 0.000 0.866 83 N CB -0.598 37.847 38.487 -0.071 0.000 0.985 83 N HN 0.671 nan 8.380 nan 0.000 0.429 84 E N -0.039 120.109 120.200 -0.087 0.000 2.077 84 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 84 E C 1.090 177.705 176.600 0.024 0.000 0.989 84 E CA 1.645 58.028 56.400 -0.028 0.000 0.800 84 E CB -0.164 29.515 29.700 -0.035 0.000 0.746 84 E HN 0.399 nan 8.360 nan 0.000 0.452 85 T N 0.933 115.428 114.554 -0.098 0.000 2.746 85 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 85 T C 1.749 176.438 174.700 -0.019 0.000 1.039 85 T CA 1.449 63.481 62.100 -0.114 0.000 1.142 85 T CB -0.191 68.540 68.868 -0.228 0.000 0.866 85 T HN 0.179 nan 8.240 nan 0.000 0.444 86 K N 0.610 120.978 120.400 -0.053 0.000 2.103 86 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 86 K C 2.323 178.918 176.600 -0.008 0.000 1.048 86 K CA 1.154 57.423 56.287 -0.030 0.000 0.930 86 K CB 0.007 32.480 32.500 -0.045 0.000 0.716 86 K HN 0.216 nan 8.250 nan 0.000 0.444 87 Q N -0.401 119.386 119.800 -0.022 0.000 2.084 87 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 87 Q C 2.041 177.984 176.000 -0.095 0.000 0.978 87 Q CA 1.568 57.322 55.803 -0.081 0.000 0.844 87 Q CB -0.551 28.097 28.738 -0.151 0.000 0.898 87 Q HN 0.488 nan 8.270 nan 0.000 0.426 88 Y N 0.351 120.638 120.300 -0.022 0.000 2.200 88 Y HA -0.168 4.382 4.550 -0.000 0.000 0.290 88 Y C 2.521 178.432 175.900 0.017 0.000 1.137 88 Y CA 0.854 58.964 58.100 0.016 0.000 1.163 88 Y CB -0.330 38.148 38.460 0.031 0.000 0.988 88 Y HN -0.140 nan 8.280 nan 0.000 0.518 89 V N 0.159 120.155 119.914 0.138 0.000 2.261 89 V HA -0.296 3.824 4.120 -0.000 0.000 0.246 89 V C 1.969 178.101 176.094 0.064 0.000 1.047 89 V CA 2.211 64.564 62.300 0.087 0.000 1.015 89 V CB -0.584 31.268 31.823 0.048 0.000 0.642 89 V HN 0.407 nan 8.190 nan 0.000 0.446 90 E N -0.093 120.128 120.200 0.035 0.000 2.204 90 E HA -0.264 4.086 4.350 -0.000 0.000 0.195 90 E C 2.217 178.828 176.600 0.017 0.000 0.990 90 E CA 1.032 57.444 56.400 0.020 0.000 0.821 90 E CB -0.196 29.505 29.700 0.002 0.000 0.750 90 E HN 0.522 nan 8.360 nan 0.000 0.477 91 K N 1.366 121.773 120.400 0.012 0.000 2.281 91 K HA -0.230 4.090 4.320 -0.000 0.000 0.203 91 K C 1.795 178.417 176.600 0.036 0.000 1.046 91 K CA 1.340 57.632 56.287 0.007 0.000 0.938 91 K CB 0.109 32.602 32.500 -0.012 0.000 0.737 91 K HN -0.084 nan 8.250 nan 0.000 0.458 92 E N -0.313 119.921 120.200 0.057 0.000 2.489 92 E HA 0.033 4.383 4.350 -0.000 0.000 0.193 92 E C 0.515 177.146 176.600 0.051 0.000 1.057 92 E CA 0.782 57.222 56.400 0.067 0.000 0.866 92 E CB 0.179 29.935 29.700 0.093 0.000 0.916 92 E HN 0.415 nan 8.360 nan 0.000 0.500 93 G N -0.038 108.785 108.800 0.038 0.000 2.137 93 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.237 93 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.237 93 G C 0.165 175.083 174.900 0.031 0.000 1.002 93 G CA 0.369 45.487 45.100 0.030 0.000 0.702 93 G HN 0.738 nan 8.290 nan 0.000 0.515 94 V N -3.694 116.242 119.914 0.036 0.000 3.113 94 V HA 0.892 5.012 4.120 -0.000 0.000 0.316 94 V C 0.424 176.537 176.094 0.030 0.000 1.125 94 V CA -1.256 61.066 62.300 0.036 0.000 1.026 94 V CB 1.851 33.704 31.823 0.050 0.000 1.080 94 V HN 0.384 nan 8.190 nan 0.000 0.444 95 K N 0.079 120.496 120.400 0.028 0.000 2.098 95 K HA 0.652 4.972 4.320 -0.000 0.000 0.257 95 K C -1.050 175.565 176.600 0.026 0.000 0.999 95 K CA -0.303 55.998 56.287 0.023 0.000 0.924 95 K CB 1.239 33.750 32.500 0.018 0.000 1.028 95 K HN 1.004 nan 8.250 nan 0.000 0.466 96 C N 3.376 122.688 119.300 0.020 0.000 2.535 96 C HA 0.628 5.088 4.460 -0.000 0.000 0.319 96 C C -1.383 173.619 174.990 0.020 0.000 1.171 96 C CA -0.524 58.506 59.018 0.019 0.000 1.394 96 C CB 0.695 28.442 27.740 0.012 0.000 1.990 96 C HN 0.521 nan 8.230 nan 0.000 0.466 97 V N 7.086 127.015 119.914 0.025 0.000 2.487 97 V HA 0.491 4.611 4.120 -0.000 0.000 0.298 97 V C -0.306 175.825 176.094 0.062 0.000 1.028 97 V CA -0.433 61.887 62.300 0.034 0.000 0.860 97 V CB 1.636 33.474 31.823 0.024 0.000 0.991 97 V HN 0.773 nan 8.190 nan 0.000 0.427 98 L N 5.901 127.177 121.223 0.089 0.000 2.282 98 L HA 0.591 4.931 4.340 -0.000 0.000 0.288 98 L C -0.691 176.288 176.870 0.180 0.000 1.033 98 L CA -0.431 54.525 54.840 0.193 0.000 0.807 98 L CB 1.425 43.604 42.059 0.200 0.000 1.209 98 L HN 0.482 nan 8.230 nan 0.000 0.423 99 L N 5.751 127.088 121.223 0.190 0.000 2.457 99 L HA 0.380 4.720 4.340 -0.000 0.000 0.252 99 L C -2.269 174.440 176.870 -0.268 0.000 1.132 99 L CA -1.591 53.249 54.840 0.001 0.000 0.938 99 L CB 1.253 43.308 42.059 -0.007 0.000 1.246 99 L HN 0.351 nan 8.230 nan 0.000 0.476 100 P HA 0.509 nan 4.420 nan 0.000 0.274 100 P C 0.042 177.146 177.300 -0.327 0.000 1.246 100 P CA 0.112 62.706 63.100 -0.843 0.000 0.795 100 P CB 1.847 33.226 31.700 -0.534 0.000 1.006 101 G N -0.020 108.558 108.800 -0.371 0.000 2.333 101 G HA2 0.081 4.041 3.960 -0.000 0.000 0.330 101 G HA3 0.081 4.041 3.960 -0.000 0.000 0.330 101 G C -1.908 172.735 174.900 -0.428 0.000 1.465 101 G CA -0.706 44.042 45.100 -0.586 0.000 0.996 101 G HN 0.560 nan 8.290 nan 0.000 0.655 102 D N 0.465 120.570 120.400 -0.492 0.000 2.365 102 D HA 0.360 5.000 4.640 -0.000 0.000 0.237 102 D C 1.571 177.893 176.300 0.037 0.000 1.190 102 D CA -0.469 53.438 54.000 -0.156 0.000 0.867 102 D CB 0.959 41.682 40.800 -0.128 0.000 1.050 102 D HN 0.296 nan 8.370 nan 0.000 0.491 103 L N 2.766 124.099 121.223 0.182 0.000 2.650 103 L HA -0.038 4.302 4.340 -0.000 0.000 0.235 103 L C 2.065 179.048 176.870 0.189 0.000 1.149 103 L CA 0.202 55.192 54.840 0.249 0.000 0.887 103 L CB -0.232 41.944 42.059 0.195 0.000 1.021 103 L HN 0.346 nan 8.230 nan 0.000 0.441 104 S N -2.520 113.260 115.700 0.134 0.000 2.562 104 S HA -0.074 4.396 4.470 -0.000 0.000 0.221 104 S C 0.532 175.212 174.600 0.134 0.000 0.975 104 S CA -0.221 58.058 58.200 0.132 0.000 0.918 104 S CB -0.304 62.945 63.200 0.082 0.000 0.772 104 S HN 0.408 nan 8.310 nan 0.000 0.531 105 D N 1.222 121.692 120.400 0.116 0.000 2.232 105 D HA 0.228 4.868 4.640 -0.000 0.000 0.242 105 D C 0.919 177.263 176.300 0.073 0.000 1.093 105 D CA -0.491 53.559 54.000 0.083 0.000 0.845 105 D CB 1.208 42.044 40.800 0.059 0.000 1.124 105 D HN 0.199 nan 8.370 nan 0.000 0.467 106 E N 2.509 122.686 120.200 -0.039 0.000 2.058 106 E HA -0.334 4.016 4.350 -0.000 0.000 0.194 106 E C 1.364 177.904 176.600 -0.099 0.000 0.997 106 E CA 1.144 57.402 56.400 -0.235 0.000 0.801 106 E CB 0.183 29.600 29.700 -0.471 0.000 0.746 106 E HN 0.557 nan 8.360 nan 0.000 0.450 107 Q N 0.077 119.853 119.800 -0.040 0.000 2.061 107 Q HA -0.241 4.099 4.340 -0.000 0.000 0.204 107 Q C 1.944 177.968 176.000 0.040 0.000 0.984 107 Q CA 2.340 58.141 55.803 -0.002 0.000 0.846 107 Q CB -0.593 28.152 28.738 0.011 0.000 0.902 107 Q HN 0.468 nan 8.270 nan 0.000 0.421 108 H N -1.224 117.834 119.070 -0.019 0.000 2.421 108 H HA -0.094 4.462 4.556 -0.000 0.000 0.298 108 H C 1.794 177.124 175.328 0.003 0.000 1.087 108 H CA 1.852 57.893 56.048 -0.013 0.000 1.330 108 H CB -0.445 29.306 29.762 -0.018 0.000 1.388 108 H HN 0.411 nan 8.280 nan 0.000 0.526 109 C N 0.613 119.902 119.300 -0.017 0.000 2.425 109 C HA -0.083 4.377 4.460 -0.000 0.000 0.277 109 C C 2.544 177.509 174.990 -0.042 0.000 1.280 109 C CA 1.249 60.254 59.018 -0.022 0.000 1.744 109 C CB -0.559 27.257 27.740 0.126 0.000 1.989 109 C HN 0.617 nan 8.230 nan 0.000 0.491 110 K N 0.635 121.021 120.400 -0.024 0.000 2.103 110 K HA -0.098 4.222 4.320 -0.000 0.000 0.204 110 K C 1.492 178.068 176.600 -0.041 0.000 1.052 110 K CA 1.338 57.621 56.287 -0.006 0.000 0.945 110 K CB -0.242 32.263 32.500 0.007 0.000 0.722 110 K HN 0.427 nan 8.250 nan 0.000 0.443 111 D N 1.381 121.732 120.400 -0.081 0.000 2.117 111 D HA -0.160 4.480 4.640 -0.000 0.000 0.197 111 D C 1.918 178.132 176.300 -0.144 0.000 0.987 111 D CA 1.158 55.103 54.000 -0.092 0.000 0.829 111 D CB -0.272 40.488 40.800 -0.067 0.000 0.961 111 D HN 0.364 nan 8.370 nan 0.000 0.460 112 I N -1.626 118.795 120.570 -0.248 0.000 2.361 112 I HA -0.176 3.994 4.170 -0.000 0.000 0.251 112 I C 2.063 178.104 176.117 -0.126 0.000 1.133 112 I CA 0.837 62.010 61.300 -0.213 0.000 1.413 112 I CB -0.453 37.385 38.000 -0.272 0.000 1.073 112 I HN -0.194 nan 8.210 nan 0.000 0.424 113 V N 1.145 120.997 119.914 -0.104 0.000 2.453 113 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 113 V C 2.767 178.767 176.094 -0.157 0.000 1.048 113 V CA 2.262 64.500 62.300 -0.102 0.000 1.049 113 V CB -0.849 30.953 31.823 -0.035 0.000 0.672 113 V HN 0.582 nan 8.190 nan 0.000 0.457 114 Q N 0.005 119.747 119.800 -0.097 0.000 2.079 114 Q HA -0.279 4.061 4.340 -0.000 0.000 0.200 114 Q C 2.264 178.213 176.000 -0.086 0.000 0.974 114 Q CA 2.091 57.845 55.803 -0.082 0.000 0.840 114 Q CB -0.021 28.705 28.738 -0.020 0.000 0.898 114 Q HN 0.655 nan 8.270 nan 0.000 0.430 115 E N -0.147 120.009 120.200 -0.074 0.000 2.051 115 E HA -0.131 4.218 4.350 -0.000 0.000 0.192 115 E C 1.829 178.392 176.600 -0.061 0.000 0.991 115 E CA 2.079 58.446 56.400 -0.055 0.000 0.799 115 E CB -0.326 29.345 29.700 -0.049 0.000 0.748 115 E HN 0.355 nan 8.360 nan 0.000 0.449 116 T N -0.102 114.404 114.554 -0.080 0.000 2.684 116 T HA -0.149 4.201 4.350 -0.000 0.000 0.267 116 T C 1.860 176.508 174.700 -0.088 0.000 1.036 116 T CA 1.614 63.670 62.100 -0.072 0.000 1.148 116 T CB -0.356 68.465 68.868 -0.078 0.000 0.863 116 T HN 0.028 nan 8.240 nan 0.000 0.436 117 V N 1.437 121.262 119.914 -0.148 0.000 2.427 117 V HA -0.110 4.010 4.120 -0.000 0.000 0.248 117 V C 2.573 178.623 176.094 -0.074 0.000 1.051 117 V CA 1.568 63.777 62.300 -0.151 0.000 1.048 117 V CB -0.668 30.968 31.823 -0.311 0.000 0.666 117 V HN 0.378 nan 8.190 nan 0.000 0.456 118 R N 0.038 120.501 120.500 -0.060 0.000 2.070 118 R HA -0.189 4.151 4.340 -0.000 0.000 0.233 118 R C 2.375 178.664 176.300 -0.019 0.000 1.137 118 R CA 1.798 57.881 56.100 -0.027 0.000 0.945 118 R CB -0.150 30.138 30.300 -0.021 0.000 0.845 118 R HN 0.487 nan 8.270 nan 0.000 0.430 119 Q N 0.265 120.052 119.800 -0.021 0.000 2.096 119 Q HA -0.041 4.299 4.340 -0.000 0.000 0.197 119 Q C 2.240 178.236 176.000 -0.007 0.000 0.964 119 Q CA 1.075 56.872 55.803 -0.010 0.000 0.838 119 Q CB 0.019 28.754 28.738 -0.006 0.000 0.906 119 Q HN 0.422 nan 8.270 nan 0.000 0.444 120 L N -0.957 120.258 121.223 -0.013 0.000 2.446 120 L HA 0.135 4.475 4.340 -0.000 0.000 0.219 120 L C 1.371 178.237 176.870 -0.007 0.000 1.116 120 L CA 0.696 55.532 54.840 -0.007 0.000 0.844 120 L CB -0.071 41.984 42.059 -0.006 0.000 0.970 120 L HN 0.433 nan 8.230 nan 0.000 0.457 121 G N 0.188 108.980 108.800 -0.013 0.000 2.258 121 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.233 121 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.233 121 G C 0.308 175.206 174.900 -0.004 0.000 1.006 121 G CA 0.256 45.352 45.100 -0.005 0.000 0.620 121 G HN 0.530 nan 8.290 nan 0.000 0.511 122 S N -1.591 114.101 115.700 -0.014 0.000 2.636 122 S HA 0.748 5.218 4.470 -0.000 0.000 0.266 122 S C -1.724 172.862 174.600 -0.023 0.000 1.147 122 S CA -0.255 57.940 58.200 -0.007 0.000 0.815 122 S CB 2.183 65.393 63.200 0.017 0.000 1.119 122 S HN 1.639 nan 8.310 nan 0.000 0.470 123 L N 1.152 122.370 121.223 -0.007 0.000 2.410 123 L HA 0.699 5.039 4.340 -0.000 0.000 0.270 123 L C -0.339 176.546 176.870 0.025 0.000 0.983 123 L CA -0.222 54.616 54.840 -0.003 0.000 0.822 123 L CB 1.527 43.570 42.059 -0.027 0.000 1.285 123 L HN 0.936 nan 8.230 nan 0.000 0.409 124 N N 3.633 122.346 118.700 0.021 0.000 2.557 124 N HA 0.408 5.148 4.740 -0.000 0.000 0.217 124 N C -0.689 174.834 175.510 0.021 0.000 1.062 124 N CA -0.010 53.051 53.050 0.018 0.000 0.863 124 N CB 0.661 39.151 38.487 0.005 0.000 1.390 124 N HN 0.389 nan 8.380 nan 0.000 0.445 125 I N 1.752 122.344 120.570 0.036 0.000 2.447 125 I HA 0.300 4.470 4.170 -0.000 0.000 0.287 125 I C -1.587 174.579 176.117 0.081 0.000 1.023 125 I CA -0.858 60.478 61.300 0.061 0.000 1.083 125 I CB 2.321 40.365 38.000 0.074 0.000 1.245 125 I HN -0.023 nan 8.210 nan 0.000 0.434 126 L N 8.674 129.938 121.223 0.068 0.000 2.287 126 L HA 0.588 4.928 4.340 -0.000 0.000 0.287 126 L C -0.926 175.978 176.870 0.056 0.000 1.022 126 L CA -0.338 54.531 54.840 0.048 0.000 0.814 126 L CB 1.568 43.644 42.059 0.028 0.000 1.217 126 L HN 0.316 nan 8.230 nan 0.000 0.420 127 V N 5.550 125.486 119.914 0.037 0.000 2.326 127 V HA 0.437 4.557 4.120 -0.000 0.000 0.281 127 V C -0.195 175.837 176.094 -0.103 0.000 1.015 127 V CA -0.754 61.560 62.300 0.025 0.000 0.823 127 V CB 0.992 32.839 31.823 0.039 0.000 1.009 127 V HN 0.721 nan 8.190 nan 0.000 0.436 128 N N 4.733 123.300 118.700 -0.222 0.000 2.411 128 N HA 0.211 4.951 4.740 -0.000 0.000 0.259 128 N C 0.553 175.717 175.510 -0.578 0.000 1.103 128 N CA 0.090 52.761 53.050 -0.631 0.000 0.954 128 N CB 1.160 38.961 38.487 -1.144 0.000 1.085 128 N HN 0.789 nan 8.380 nan 0.000 0.485 129 N N 1.597 120.103 118.700 -0.324 0.000 1.986 129 N HA -0.060 4.680 4.740 -0.000 0.000 0.227 129 N C -0.352 175.222 175.510 0.107 0.000 1.387 129 N CA -0.014 53.033 53.050 -0.005 0.000 0.810 129 N CB 0.808 39.266 38.487 -0.049 0.000 1.140 129 N HN 0.206 nan 8.380 nan 0.000 0.504 130 V N 0.905 120.890 119.914 0.118 0.000 2.843 130 V HA 0.754 4.874 4.120 -0.000 0.000 0.305 130 V C 0.380 176.597 176.094 0.206 0.000 1.065 130 V CA -0.174 62.215 62.300 0.148 0.000 1.116 130 V CB 0.772 32.678 31.823 0.138 0.000 0.968 130 V HN 0.287 nan 8.190 nan 0.000 0.487 131 A N 3.447 126.334 122.820 0.113 0.000 2.599 131 A HA 0.708 5.028 4.320 -0.000 0.000 0.294 131 A C -0.974 176.623 177.584 0.022 0.000 1.055 131 A CA -0.872 51.220 52.037 0.092 0.000 0.683 131 A CB 1.592 20.684 19.000 0.153 0.000 1.278 131 A HN 0.890 nan 8.150 nan 0.000 0.412 132 Q N 0.143 119.942 119.800 -0.001 0.000 2.423 132 Q HA 0.654 4.994 4.340 -0.000 0.000 0.278 132 Q C -1.185 174.675 176.000 -0.234 0.000 1.097 132 Q CA -0.826 54.876 55.803 -0.168 0.000 0.809 132 Q CB 2.796 31.471 28.738 -0.105 0.000 1.391 132 Q HN 0.806 nan 8.270 nan 0.000 0.428 133 Q N 0.492 119.911 119.800 -0.634 0.000 2.309 133 Q HA 0.483 4.823 4.340 -0.000 0.000 0.273 133 Q C -1.756 173.739 176.000 -0.843 0.000 1.040 133 Q CA -0.796 54.646 55.803 -0.601 0.000 0.834 133 Q CB 1.393 29.587 28.738 -0.906 0.000 1.345 133 Q HN 0.640 nan 8.270 nan 0.000 0.414 134 Y N 1.965 122.195 120.300 -0.118 0.000 2.646 134 Y HA 0.376 4.926 4.550 0.000 0.000 0.334 134 Y C -2.371 173.507 175.900 -0.037 0.000 1.004 134 Y CA -2.249 55.801 58.100 -0.083 0.000 1.301 134 Y CB 1.387 39.829 38.460 -0.029 0.000 1.093 134 Y HN 0.508 nan 8.280 nan 0.000 0.530 135 P HA 0.052 nan 4.420 nan 0.000 0.266 135 P C -0.594 176.774 177.300 0.113 0.000 1.195 135 P CA 0.177 63.336 63.100 0.098 0.000 0.768 135 P CB 1.071 32.869 31.700 0.162 0.000 0.838 136 Q N 1.035 120.901 119.800 0.110 0.000 2.379 136 Q HA 0.112 4.452 4.340 -0.000 0.000 0.278 136 Q C 1.014 177.045 176.000 0.052 0.000 1.068 136 Q CA -0.537 55.313 55.803 0.078 0.000 0.816 136 Q CB 2.075 30.901 28.738 0.147 0.000 1.387 136 Q HN 0.522 nan 8.270 nan 0.000 0.413 137 Q N -0.306 119.458 119.800 -0.060 0.000 2.437 137 Q HA 0.188 4.528 4.340 -0.000 0.000 0.210 137 Q C 0.262 176.313 176.000 0.085 0.000 0.972 137 Q CA 1.095 56.868 55.803 -0.049 0.000 0.903 137 Q CB 0.333 28.952 28.738 -0.198 0.000 0.967 137 Q HN 0.598 nan 8.270 nan 0.000 0.486 138 G N -0.260 108.666 108.800 0.210 0.000 2.506 138 G HA2 0.273 4.233 3.960 -0.000 0.000 0.292 138 G HA3 0.273 4.233 3.960 -0.000 0.000 0.292 138 G C -0.629 174.409 174.900 0.230 0.000 1.425 138 G CA -0.470 44.774 45.100 0.239 0.000 0.788 138 G HN 0.057 nan 8.290 nan 0.000 0.490 139 L N 0.480 121.788 121.223 0.141 0.000 2.083 139 L HA 0.015 4.355 4.340 -0.000 0.000 0.209 139 L C 2.768 179.671 176.870 0.054 0.000 1.083 139 L CA 2.885 57.782 54.840 0.096 0.000 0.752 139 L CB -0.442 41.655 42.059 0.064 0.000 0.899 139 L HN 0.757 nan 8.230 nan 0.000 0.433 140 E N -1.178 119.023 120.200 0.001 0.000 2.333 140 E HA -0.286 4.064 4.350 -0.000 0.000 0.198 140 E C 1.394 177.835 176.600 -0.264 0.000 1.007 140 E CA 1.521 57.826 56.400 -0.158 0.000 0.845 140 E CB -0.909 28.640 29.700 -0.252 0.000 0.766 140 E HN 0.673 nan 8.360 nan 0.000 0.507 141 Y N 0.567 120.883 120.300 0.026 0.000 2.461 141 Y HA 0.339 4.889 4.550 -0.000 0.000 0.277 141 Y C 0.809 176.725 175.900 0.027 0.000 1.182 141 Y CA -0.203 57.912 58.100 0.025 0.000 1.276 141 Y CB 0.380 38.860 38.460 0.032 0.000 1.087 141 Y HN -0.111 nan 8.280 nan 0.000 0.519 142 I N 1.499 122.143 120.570 0.123 0.000 2.330 142 I HA 0.142 4.312 4.170 -0.000 0.000 0.286 142 I C 0.442 176.585 176.117 0.043 0.000 1.025 142 I CA -0.678 60.678 61.300 0.094 0.000 1.197 142 I CB 0.821 38.881 38.000 0.100 0.000 1.358 142 I HN 0.075 nan 8.210 nan 0.000 0.467 143 T N 2.285 116.855 114.554 0.026 0.000 2.766 143 T HA 0.314 4.664 4.350 -0.000 0.000 0.295 143 T C 1.321 176.017 174.700 -0.007 0.000 1.024 143 T CA -0.166 61.933 62.100 -0.002 0.000 1.018 143 T CB 1.644 70.504 68.868 -0.014 0.000 1.002 143 T HN 0.593 nan 8.240 nan 0.000 0.532 144 A N -0.005 122.804 122.820 -0.019 0.000 1.930 144 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 144 A C 2.305 179.872 177.584 -0.029 0.000 1.175 144 A CA 1.777 53.798 52.037 -0.026 0.000 0.627 144 A CB -1.109 17.873 19.000 -0.031 0.000 0.815 144 A HN 1.047 nan 8.150 nan 0.000 0.443 145 E N -0.445 119.736 120.200 -0.033 0.000 2.051 145 E HA -0.287 4.063 4.350 -0.000 0.000 0.192 145 E C 2.214 178.782 176.600 -0.053 0.000 0.991 145 E CA 1.524 57.898 56.400 -0.043 0.000 0.799 145 E CB -0.189 29.481 29.700 -0.051 0.000 0.748 145 E HN 0.768 nan 8.360 nan 0.000 0.449 146 Q N 0.171 119.935 119.800 -0.059 0.000 2.079 146 Q HA -0.190 4.150 4.340 -0.000 0.000 0.200 146 Q C 2.373 178.388 176.000 0.025 0.000 0.974 146 Q CA 1.335 57.097 55.803 -0.069 0.000 0.840 146 Q CB -0.147 28.552 28.738 -0.065 0.000 0.898 146 Q HN 0.366 nan 8.270 nan 0.000 0.430 147 L N 1.279 122.528 121.223 0.043 0.000 1.989 147 L HA -0.209 4.131 4.340 -0.000 0.000 0.211 147 L C 1.888 178.811 176.870 0.087 0.000 1.071 147 L CA 2.113 57.011 54.840 0.095 0.000 0.749 147 L CB -0.465 41.609 42.059 0.026 0.000 0.890 147 L HN 0.246 nan 8.230 nan 0.000 0.431 148 E N -0.481 119.714 120.200 -0.009 0.000 2.077 148 E HA -0.276 4.074 4.350 -0.000 0.000 0.193 148 E C 2.163 178.741 176.600 -0.037 0.000 0.989 148 E CA 1.336 57.706 56.400 -0.051 0.000 0.800 148 E CB -0.222 29.450 29.700 -0.047 0.000 0.746 148 E HN 0.512 nan 8.360 nan 0.000 0.452 149 K N 0.721 121.115 120.400 -0.009 0.000 2.032 149 K HA -0.165 4.155 4.320 -0.000 0.000 0.209 149 K C 2.160 178.784 176.600 0.039 0.000 1.048 149 K CA 1.901 58.190 56.287 0.003 0.000 0.927 149 K CB -0.093 32.392 32.500 -0.024 0.000 0.712 149 K HN 0.003 nan 8.250 nan 0.000 0.441 150 T N 0.609 115.221 114.554 0.096 0.000 2.684 150 T HA -0.136 4.214 4.350 -0.000 0.000 0.267 150 T C 1.578 176.237 174.700 -0.068 0.000 1.036 150 T CA 1.642 63.800 62.100 0.096 0.000 1.148 150 T CB -0.367 68.600 68.868 0.165 0.000 0.863 150 T HN 0.160 nan 8.240 nan 0.000 0.436 151 F N 1.144 120.943 119.950 -0.252 0.000 2.186 151 F HA 0.067 4.594 4.527 -0.000 0.000 0.299 151 F C 2.602 177.952 175.800 -0.750 0.000 1.090 151 F CA 0.823 58.525 58.000 -0.496 0.000 1.307 151 F CB -0.318 38.291 39.000 -0.652 0.000 1.019 151 F HN -0.034 nan 8.300 nan 0.000 0.489 152 R N 0.007 120.227 120.500 -0.466 0.000 2.091 152 R HA -0.194 4.146 4.340 -0.000 0.000 0.238 152 R C 2.130 178.413 176.300 -0.029 0.000 1.136 152 R CA 1.808 57.718 56.100 -0.317 0.000 0.959 152 R CB -0.516 29.741 30.300 -0.072 0.000 0.856 152 R HN 0.307 nan 8.270 nan 0.000 0.437 153 I N 0.810 121.367 120.570 -0.022 0.000 2.585 153 I HA -0.054 4.116 4.170 -0.000 0.000 0.254 153 I C 0.999 177.131 176.117 0.025 0.000 1.129 153 I CA 1.214 62.545 61.300 0.052 0.000 1.455 153 I CB -0.091 37.949 38.000 0.066 0.000 1.111 153 I HN 0.117 nan 8.210 nan 0.000 0.433 154 N N 0.029 118.661 118.700 -0.112 0.000 2.300 154 N HA -0.029 4.711 4.740 -0.000 0.000 0.179 154 N C 1.580 176.803 175.510 -0.477 0.000 1.016 154 N CA 1.478 54.372 53.050 -0.260 0.000 0.876 154 N CB 0.196 38.474 38.487 -0.349 0.000 0.979 154 N HN 0.440 nan 8.380 nan 0.000 0.432 155 I N -1.684 118.708 120.570 -0.298 0.000 4.228 155 I HA 0.186 4.356 4.170 -0.000 0.000 0.298 155 I C 0.876 177.119 176.117 0.210 0.000 1.206 155 I CA 0.260 61.443 61.300 -0.196 0.000 1.322 155 I CB -0.048 37.875 38.000 -0.128 0.000 1.411 155 I HN -0.255 nan 8.210 nan 0.000 0.454 156 F N 1.612 121.544 119.950 -0.030 0.000 2.126 156 F HA -0.158 4.369 4.527 -0.000 0.000 0.299 156 F C 2.991 178.765 175.800 -0.043 0.000 1.096 156 F CA 1.381 59.325 58.000 -0.094 0.000 1.255 156 F CB -1.802 37.187 39.000 -0.018 0.000 0.997 156 F HN 0.319 nan 8.300 nan 0.000 0.479 157 S N -0.445 115.443 115.700 0.313 0.000 2.382 157 S HA -0.243 4.227 4.470 -0.000 0.000 0.228 157 S C 2.028 176.804 174.600 0.293 0.000 1.027 157 S CA 1.104 59.495 58.200 0.319 0.000 0.991 157 S CB -1.185 62.187 63.200 0.286 0.000 0.823 157 S HN 0.296 nan 8.310 nan 0.000 0.469 158 Y N 0.903 121.198 120.300 -0.008 0.000 2.224 158 Y HA 0.095 4.645 4.550 -0.000 0.000 0.289 158 Y C 2.094 177.856 175.900 -0.230 0.000 1.146 158 Y CA 0.154 58.176 58.100 -0.129 0.000 1.182 158 Y CB -1.132 37.157 38.460 -0.286 0.000 0.983 158 Y HN 0.274 nan 8.280 nan 0.000 0.524 159 F N -0.639 119.172 119.950 -0.232 0.000 2.102 159 F HA -0.250 4.277 4.527 0.000 0.000 0.298 159 F C 2.600 178.360 175.800 -0.066 0.000 1.105 159 F CA 1.795 59.645 58.000 -0.250 0.000 1.239 159 F CB -0.425 38.321 39.000 -0.423 0.000 0.991 159 F HN 0.153 nan 8.300 nan 0.000 0.474 160 H N -0.986 118.234 119.070 0.250 0.000 2.333 160 H HA -0.064 4.492 4.556 -0.000 0.000 0.302 160 H C 2.531 177.930 175.328 0.118 0.000 1.075 160 H CA 1.647 57.794 56.048 0.165 0.000 1.348 160 H CB -0.856 28.991 29.762 0.141 0.000 1.393 160 H HN 0.108 nan 8.280 nan 0.000 0.509 161 V N 0.783 120.828 119.914 0.218 0.000 2.295 161 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 161 V C 2.445 178.603 176.094 0.106 0.000 1.049 161 V CA 2.191 64.561 62.300 0.117 0.000 1.024 161 V CB -0.815 31.043 31.823 0.058 0.000 0.648 161 V HN 0.445 nan 8.190 nan 0.000 0.447 162 T N -0.401 114.224 114.554 0.118 0.000 2.746 162 T HA -0.242 4.108 4.350 -0.000 0.000 0.267 162 T C 1.935 176.712 174.700 0.128 0.000 1.039 162 T CA 1.826 64.001 62.100 0.125 0.000 1.142 162 T CB -0.209 68.782 68.868 0.206 0.000 0.866 162 T HN 0.467 nan 8.240 nan 0.000 0.444 163 K N 1.169 121.663 120.400 0.157 0.000 2.009 163 K HA -0.101 4.219 4.320 -0.000 0.000 0.210 163 K C 2.510 179.184 176.600 0.124 0.000 1.049 163 K CA 1.443 57.820 56.287 0.150 0.000 0.929 163 K CB -0.369 32.251 32.500 0.200 0.000 0.714 163 K HN 0.281 nan 8.250 nan 0.000 0.440 164 A N 0.857 123.756 122.820 0.133 0.000 1.933 164 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 164 A C 2.277 179.969 177.584 0.179 0.000 1.175 164 A CA 1.778 53.894 52.037 0.131 0.000 0.628 164 A CB -0.711 18.356 19.000 0.112 0.000 0.814 164 A HN 0.514 nan 8.150 nan 0.000 0.444 165 A N -0.214 122.698 122.820 0.153 0.000 2.019 165 A HA 0.017 4.337 4.320 -0.000 0.000 0.219 165 A C 2.074 179.752 177.584 0.157 0.000 1.164 165 A CA 1.228 53.370 52.037 0.175 0.000 0.644 165 A CB -0.544 18.514 19.000 0.097 0.000 0.805 165 A HN 0.493 nan 8.150 nan 0.000 0.449 166 L N 0.436 121.714 121.223 0.091 0.000 2.012 166 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 166 L C 2.987 179.850 176.870 -0.013 0.000 1.073 166 L CA 1.855 56.718 54.840 0.037 0.000 0.748 166 L CB -0.789 41.285 42.059 0.026 0.000 0.891 166 L HN 0.617 nan 8.230 nan 0.000 0.431 167 S N -1.635 114.013 115.700 -0.088 0.000 2.465 167 S HA -0.192 4.278 4.470 -0.000 0.000 0.241 167 S C 1.597 175.999 174.600 -0.330 0.000 1.000 167 S CA 0.980 59.039 58.200 -0.236 0.000 0.964 167 S CB -0.581 62.414 63.200 -0.342 0.000 0.763 167 S HN 0.519 nan 8.310 nan 0.000 0.512 168 H N 0.241 119.316 119.070 0.009 0.000 2.648 168 H HA 0.420 4.975 4.556 -0.000 0.000 0.265 168 H C 0.441 175.771 175.328 0.004 0.000 0.961 168 H CA -0.169 55.883 56.048 0.006 0.000 1.185 168 H CB 0.195 29.961 29.762 0.007 0.000 1.449 168 H HN 0.370 nan 8.280 nan 0.000 0.523 169 L N 2.000 123.280 121.223 0.094 0.000 2.395 169 L HA 0.246 4.586 4.340 -0.000 0.000 0.269 169 L C 0.135 177.019 176.870 0.024 0.000 1.133 169 L CA 0.093 54.965 54.840 0.054 0.000 0.812 169 L CB 0.956 43.038 42.059 0.039 0.000 1.125 169 L HN 0.008 nan 8.230 nan 0.000 0.452 170 K N 1.036 121.446 120.400 0.017 0.000 2.439 170 K HA 0.295 4.615 4.320 -0.000 0.000 0.260 170 K C -1.068 175.532 176.600 -0.000 0.000 1.032 170 K CA -1.003 55.288 56.287 0.006 0.000 0.882 170 K CB 1.330 33.836 32.500 0.009 0.000 1.420 170 K HN 0.400 nan 8.250 nan 0.000 0.455 171 Q N 0.650 120.447 119.800 -0.003 0.000 2.242 171 Q HA 0.070 4.410 4.340 -0.000 0.000 0.284 171 Q C 0.249 176.245 176.000 -0.007 0.000 1.130 171 Q CA 1.521 57.320 55.803 -0.006 0.000 0.940 171 Q CB -0.343 28.392 28.738 -0.005 0.000 1.146 171 Q HN 0.862 nan 8.270 nan 0.000 0.388 172 G N 3.675 112.469 108.800 -0.011 0.000 2.255 172 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.196 172 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.196 172 G C -0.319 174.570 174.900 -0.018 0.000 0.998 172 G CA -0.079 45.012 45.100 -0.014 0.000 0.656 172 G HN 0.644 nan 8.290 nan 0.000 0.490 173 D N -0.142 120.251 120.400 -0.012 0.000 2.411 173 D HA 0.658 5.298 4.640 -0.000 0.000 0.251 173 D C 0.364 176.655 176.300 -0.014 0.000 1.201 173 D CA 0.065 54.060 54.000 -0.008 0.000 0.996 173 D CB 1.855 42.659 40.800 0.006 0.000 1.101 173 D HN 0.327 nan 8.370 nan 0.000 0.504 174 V N 0.555 120.466 119.914 -0.006 0.000 2.932 174 V HA 0.419 4.539 4.120 -0.000 0.000 0.307 174 V C -0.391 175.711 176.094 0.014 0.000 1.147 174 V CA -0.749 61.547 62.300 -0.007 0.000 0.951 174 V CB 2.091 33.905 31.823 -0.015 0.000 1.031 174 V HN 0.338 nan 8.190 nan 0.000 0.426 175 I N 4.430 125.003 120.570 0.006 0.000 2.474 175 I HA 0.590 4.760 4.170 -0.000 0.000 0.294 175 I C -0.951 175.185 176.117 0.033 0.000 1.005 175 I CA -0.509 60.803 61.300 0.020 0.000 1.113 175 I CB 1.997 39.995 38.000 -0.004 0.000 1.289 175 I HN 0.409 nan 8.210 nan 0.000 0.436 176 I N 5.655 126.267 120.570 0.070 0.000 2.466 176 I HA 0.351 4.521 4.170 -0.000 0.000 0.289 176 I C -0.884 175.293 176.117 0.099 0.000 1.026 176 I CA -0.690 60.663 61.300 0.088 0.000 1.078 176 I CB 1.839 39.941 38.000 0.170 0.000 1.249 176 I HN 0.485 nan 8.210 nan 0.000 0.429 177 N N 3.931 122.701 118.700 0.116 0.000 2.392 177 N HA 0.341 5.081 4.740 -0.000 0.000 0.283 177 N C -0.791 174.861 175.510 0.237 0.000 1.003 177 N CA -0.494 52.676 53.050 0.200 0.000 0.892 177 N CB 2.136 40.826 38.487 0.339 0.000 1.193 177 N HN 0.438 nan 8.380 nan 0.000 0.487 178 T N 1.420 116.158 114.554 0.307 0.000 2.723 178 T HA 0.461 4.811 4.350 -0.000 0.000 0.297 178 T C 0.796 175.650 174.700 0.257 0.000 0.925 178 T CA -0.409 61.864 62.100 0.289 0.000 1.030 178 T CB 0.872 69.925 68.868 0.309 0.000 0.905 178 T HN 0.553 nan 8.240 nan 0.000 0.502 179 A N 3.317 126.230 122.820 0.155 0.000 3.699 179 A HA 0.922 5.242 4.320 -0.000 0.000 0.167 179 A C 0.553 178.193 177.584 0.092 0.000 1.780 179 A CA -0.442 51.648 52.037 0.089 0.000 1.483 179 A CB 0.358 19.423 19.000 0.109 0.000 1.720 179 A HN 0.776 nan 8.150 nan 0.000 0.671 180 S N -2.777 112.997 115.700 0.123 0.000 2.586 180 S HA 0.264 4.734 4.470 -0.000 0.000 0.277 180 S C 0.350 175.102 174.600 0.253 0.000 1.131 180 S CA 0.022 58.324 58.200 0.169 0.000 0.848 180 S CB 0.413 63.711 63.200 0.162 0.000 1.091 180 S HN 1.046 nan 8.310 nan 0.000 0.453 181 I N 3.410 124.123 120.570 0.238 0.000 2.454 181 I HA -0.097 4.072 4.170 -0.000 0.000 0.254 181 I C 2.027 178.316 176.117 0.287 0.000 1.156 181 I CA 2.255 63.714 61.300 0.266 0.000 1.433 181 I CB -0.106 37.994 38.000 0.167 0.000 1.082 181 I HN 0.684 nan 8.210 nan 0.000 0.432 182 V N -0.655 119.401 119.914 0.236 0.000 2.720 182 V HA -0.132 3.988 4.120 -0.000 0.000 0.256 182 V C 2.484 178.657 176.094 0.131 0.000 1.082 182 V CA 1.479 63.895 62.300 0.193 0.000 1.101 182 V CB -1.493 30.473 31.823 0.238 0.000 0.693 182 V HN 0.387 nan 8.190 nan 0.000 0.479 183 A N -0.665 122.224 122.820 0.114 0.000 2.015 183 A HA -0.030 4.289 4.320 -0.000 0.000 0.219 183 A C 1.946 179.442 177.584 -0.145 0.000 1.163 183 A CA 1.809 53.812 52.037 -0.057 0.000 0.646 183 A CB -0.657 18.256 19.000 -0.145 0.000 0.806 183 A HN 0.693 nan 8.150 nan 0.000 0.448 184 Y N -1.214 119.128 120.300 0.070 0.000 2.343 184 Y HA 0.099 4.649 4.550 -0.000 0.000 0.294 184 Y C 2.436 178.360 175.900 0.040 0.000 1.122 184 Y CA 1.085 59.223 58.100 0.062 0.000 1.173 184 Y CB 0.100 38.610 38.460 0.083 0.000 1.077 184 Y HN 0.275 nan 8.280 nan 0.000 0.542 185 E N -0.172 120.149 120.200 0.203 0.000 2.250 185 E HA 0.214 4.564 4.350 -0.000 0.000 0.192 185 E C 0.690 177.343 176.600 0.088 0.000 0.986 185 E CA 0.507 56.978 56.400 0.119 0.000 0.849 185 E CB 0.207 29.968 29.700 0.103 0.000 0.797 185 E HN 0.410 nan 8.360 nan 0.000 0.482 186 G N 1.556 110.412 108.800 0.093 0.000 2.758 186 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.686 186 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.686 186 G C -0.752 174.206 174.900 0.098 0.000 1.389 186 G CA -0.241 44.908 45.100 0.081 0.000 0.845 186 G HN 0.192 nan 8.290 nan 0.000 0.572 187 N N 0.290 119.055 118.700 0.107 0.000 2.572 187 N HA 0.229 4.969 4.740 -0.000 0.000 0.287 187 N C 1.187 176.761 175.510 0.107 0.000 1.136 187 N CA 0.175 53.294 53.050 0.115 0.000 0.900 187 N CB 1.495 40.081 38.487 0.164 0.000 1.484 187 N HN 0.871 nan 8.380 nan 0.000 0.526 188 E N 0.626 120.875 120.200 0.082 0.000 2.333 188 E HA -0.126 4.224 4.350 -0.000 0.000 0.198 188 E C 0.532 177.186 176.600 0.089 0.000 1.007 188 E CA 1.468 57.914 56.400 0.076 0.000 0.845 188 E CB -0.082 29.652 29.700 0.055 0.000 0.766 188 E HN 0.563 nan 8.360 nan 0.000 0.507 189 T N -1.575 113.040 114.554 0.102 0.000 3.085 189 T HA 0.314 4.664 4.350 -0.000 0.000 0.264 189 T C 0.716 175.503 174.700 0.145 0.000 1.019 189 T CA -0.432 61.738 62.100 0.115 0.000 0.910 189 T CB 0.120 69.055 68.868 0.111 0.000 1.059 189 T HN 0.112 nan 8.240 nan 0.000 0.542 190 L N 1.093 122.410 121.223 0.158 0.000 2.804 190 L HA 0.494 4.834 4.340 -0.000 0.000 0.294 190 L C 0.907 177.897 176.870 0.201 0.000 1.355 190 L CA -0.253 54.698 54.840 0.186 0.000 0.749 190 L CB 0.298 42.481 42.059 0.207 0.000 1.103 190 L HN 0.124 nan 8.230 nan 0.000 0.542 191 I N 0.336 121.002 120.570 0.160 0.000 2.226 191 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 191 I C 2.217 178.423 176.117 0.148 0.000 1.100 191 I CA 1.690 63.073 61.300 0.139 0.000 1.374 191 I CB -0.034 38.038 38.000 0.120 0.000 1.057 191 I HN 0.547 nan 8.210 nan 0.000 0.413 192 D N 0.462 120.966 120.400 0.173 0.000 2.097 192 D HA -0.294 4.346 4.640 -0.000 0.000 0.197 192 D C 2.174 178.528 176.300 0.090 0.000 0.984 192 D CA 1.395 55.514 54.000 0.198 0.000 0.826 192 D CB -1.101 39.841 40.800 0.236 0.000 0.973 192 D HN 0.444 nan 8.370 nan 0.000 0.460 193 Y N 2.308 122.600 120.300 -0.013 0.000 2.114 193 Y HA -0.296 4.253 4.550 -0.000 0.000 0.282 193 Y C 2.668 178.510 175.900 -0.097 0.000 1.165 193 Y CA 3.031 61.079 58.100 -0.087 0.000 1.148 193 Y CB -0.547 37.886 38.460 -0.045 0.000 0.972 193 Y HN 0.118 nan 8.280 nan 0.000 0.504 194 S N 0.349 116.076 115.700 0.045 0.000 2.383 194 S HA -0.242 4.228 4.470 -0.000 0.000 0.229 194 S C 2.228 176.750 174.600 -0.131 0.000 1.030 194 S CA 1.168 59.342 58.200 -0.044 0.000 1.002 194 S CB -1.231 62.019 63.200 0.082 0.000 0.829 194 S HN 0.566 nan 8.310 nan 0.000 0.467 195 A N 2.202 124.977 122.820 -0.076 0.000 1.933 195 A HA -0.047 4.273 4.320 -0.000 0.000 0.218 195 A C 2.586 180.023 177.584 -0.245 0.000 1.175 195 A CA 2.240 54.252 52.037 -0.042 0.000 0.628 195 A CB -1.727 17.382 19.000 0.181 0.000 0.814 195 A HN 0.833 nan 8.150 nan 0.000 0.444 196 T N -2.384 111.822 114.554 -0.579 0.000 2.821 196 T HA -0.103 4.247 4.350 -0.000 0.000 0.267 196 T C 1.806 176.204 174.700 -0.504 0.000 1.046 196 T CA 1.355 62.980 62.100 -0.792 0.000 1.139 196 T CB -0.188 68.111 68.868 -0.948 0.000 0.871 196 T HN 0.288 nan 8.240 nan 0.000 0.454 197 K N 1.375 121.486 120.400 -0.482 0.000 2.097 197 K HA 0.118 4.438 4.320 -0.000 0.000 0.205 197 K C 2.657 179.136 176.600 -0.201 0.000 1.050 197 K CA 1.316 57.390 56.287 -0.355 0.000 0.938 197 K CB -1.153 31.121 32.500 -0.376 0.000 0.718 197 K HN 0.554 nan 8.250 nan 0.000 0.442 198 G N 1.198 109.894 108.800 -0.175 0.000 2.408 198 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.217 198 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.217 198 G C 1.708 176.570 174.900 -0.063 0.000 1.150 198 G CA 1.030 46.056 45.100 -0.123 0.000 0.776 198 G HN 0.356 nan 8.290 nan 0.000 0.542 199 A N 0.758 123.546 122.820 -0.053 0.000 1.933 199 A HA 0.037 4.357 4.320 -0.000 0.000 0.218 199 A C 2.376 179.994 177.584 0.057 0.000 1.175 199 A CA 1.228 53.288 52.037 0.038 0.000 0.628 199 A CB -0.341 18.693 19.000 0.058 0.000 0.814 199 A HN 0.380 nan 8.150 nan 0.000 0.444 200 I N -0.620 119.917 120.570 -0.054 0.000 2.252 200 I HA -0.202 3.968 4.170 -0.000 0.000 0.245 200 I C 2.336 178.530 176.117 0.128 0.000 1.102 200 I CA 0.947 62.250 61.300 0.006 0.000 1.385 200 I CB -0.221 37.697 38.000 -0.136 0.000 1.064 200 I HN 0.158 nan 8.210 nan 0.000 0.414 201 V N 0.974 120.916 119.914 0.047 0.000 2.295 201 V HA -0.315 3.805 4.120 -0.000 0.000 0.246 201 V C 2.681 178.811 176.094 0.060 0.000 1.049 201 V CA 2.130 64.458 62.300 0.046 0.000 1.024 201 V CB -0.967 30.818 31.823 -0.063 0.000 0.648 201 V HN 0.503 nan 8.190 nan 0.000 0.447 202 A N -0.636 122.224 122.820 0.065 0.000 1.898 202 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 202 A C 2.102 179.757 177.584 0.118 0.000 1.181 202 A CA 1.842 53.926 52.037 0.079 0.000 0.620 202 A CB -0.710 18.343 19.000 0.088 0.000 0.819 202 A HN 0.516 nan 8.150 nan 0.000 0.442 203 F N 1.638 121.594 119.950 0.011 0.000 2.065 203 F HA -0.210 4.317 4.527 0.000 0.000 0.298 203 F C 2.453 178.219 175.800 -0.055 0.000 1.112 203 F CA 2.450 60.425 58.000 -0.042 0.000 1.212 203 F CB -0.900 38.042 39.000 -0.097 0.000 0.975 203 F HN 0.217 nan 8.300 nan 0.000 0.476 204 T N 0.842 115.379 114.554 -0.028 0.000 2.684 204 T HA -0.228 4.122 4.350 -0.000 0.000 0.267 204 T C 2.054 176.669 174.700 -0.143 0.000 1.036 204 T CA 1.943 63.967 62.100 -0.126 0.000 1.148 204 T CB -0.321 68.562 68.868 0.026 0.000 0.863 204 T HN 0.268 nan 8.240 nan 0.000 0.436 205 R N 0.788 121.249 120.500 -0.064 0.000 2.070 205 R HA -0.039 4.301 4.340 -0.000 0.000 0.233 205 R C 3.001 179.250 176.300 -0.085 0.000 1.137 205 R CA 1.664 57.733 56.100 -0.052 0.000 0.945 205 R CB -0.418 29.877 30.300 -0.009 0.000 0.845 205 R HN 0.252 nan 8.270 nan 0.000 0.430 206 S N 1.072 116.717 115.700 -0.092 0.000 2.356 206 S HA -0.119 4.351 4.470 -0.000 0.000 0.223 206 S C 1.802 176.303 174.600 -0.166 0.000 1.032 206 S CA 0.934 59.078 58.200 -0.093 0.000 1.005 206 S CB -0.236 62.939 63.200 -0.041 0.000 0.867 206 S HN 0.149 nan 8.310 nan 0.000 0.449 207 L N 2.337 123.369 121.223 -0.319 0.000 2.141 207 L HA -0.064 4.276 4.340 -0.000 0.000 0.209 207 L C 2.387 179.117 176.870 -0.233 0.000 1.094 207 L CA 1.758 56.376 54.840 -0.371 0.000 0.763 207 L CB -0.872 40.756 42.059 -0.719 0.000 0.908 207 L HN 0.416 nan 8.230 nan 0.000 0.437 208 S N -1.771 113.813 115.700 -0.193 0.000 2.382 208 S HA -0.197 4.273 4.470 -0.000 0.000 0.228 208 S C 1.830 176.369 174.600 -0.101 0.000 1.027 208 S CA 0.870 58.991 58.200 -0.131 0.000 0.991 208 S CB -0.502 62.635 63.200 -0.106 0.000 0.823 208 S HN 0.537 nan 8.310 nan 0.000 0.469 209 Q N 1.180 120.924 119.800 -0.092 0.000 2.123 209 Q HA 0.073 4.413 4.340 -0.000 0.000 0.199 209 Q C 2.466 178.428 176.000 -0.063 0.000 0.966 209 Q CA 1.376 57.138 55.803 -0.067 0.000 0.845 209 Q CB -0.963 27.743 28.738 -0.053 0.000 0.907 209 Q HN 0.661 nan 8.270 nan 0.000 0.439 210 S N 0.146 115.800 115.700 -0.077 0.000 2.402 210 S HA -0.014 4.456 4.470 -0.000 0.000 0.229 210 S C 1.631 176.195 174.600 -0.058 0.000 1.021 210 S CA 0.646 58.809 58.200 -0.063 0.000 0.974 210 S CB 0.092 63.247 63.200 -0.075 0.000 0.800 210 S HN 0.338 nan 8.310 nan 0.000 0.484 211 L N 0.873 122.053 121.223 -0.072 0.000 2.693 211 L HA 0.344 4.684 4.340 -0.000 0.000 0.235 211 L C 1.942 178.781 176.870 -0.051 0.000 1.127 211 L CA -0.005 54.800 54.840 -0.059 0.000 0.914 211 L CB 0.198 42.216 42.059 -0.068 0.000 1.193 211 L HN 0.187 nan 8.230 nan 0.000 0.502 212 V N 0.497 120.379 119.914 -0.054 0.000 2.469 212 V HA -0.295 3.825 4.120 -0.000 0.000 0.251 212 V C 2.164 178.237 176.094 -0.034 0.000 1.064 212 V CA 2.064 64.334 62.300 -0.049 0.000 1.066 212 V CB -0.039 31.751 31.823 -0.055 0.000 0.667 212 V HN 0.604 nan 8.190 nan 0.000 0.461 213 Q N -0.878 118.906 119.800 -0.028 0.000 2.378 213 Q HA -0.083 4.257 4.340 -0.000 0.000 0.205 213 Q C 2.060 178.051 176.000 -0.016 0.000 0.954 213 Q CA 0.854 56.646 55.803 -0.019 0.000 0.901 213 Q CB -0.024 28.705 28.738 -0.016 0.000 0.981 213 Q HN 0.607 nan 8.270 nan 0.000 0.483 214 K N -0.370 120.018 120.400 -0.020 0.000 2.432 214 K HA 0.020 4.340 4.320 -0.000 0.000 0.196 214 K C 0.872 177.462 176.600 -0.016 0.000 1.038 214 K CA 0.616 56.892 56.287 -0.017 0.000 0.986 214 K CB 0.363 32.851 32.500 -0.020 0.000 0.782 214 K HN 0.317 nan 8.250 nan 0.000 0.485 215 G N 1.821 110.610 108.800 -0.019 0.000 2.132 215 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.228 215 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.228 215 G C -0.052 174.835 174.900 -0.022 0.000 1.000 215 G CA -0.316 44.774 45.100 -0.017 0.000 0.693 215 G HN 0.209 nan 8.290 nan 0.000 0.515 216 I N 0.979 121.531 120.570 -0.029 0.000 2.339 216 I HA 0.407 4.577 4.170 -0.000 0.000 0.290 216 I C 0.838 176.927 176.117 -0.047 0.000 0.994 216 I CA -0.807 60.473 61.300 -0.033 0.000 1.191 216 I CB 1.091 39.072 38.000 -0.031 0.000 1.343 216 I HN 0.003 nan 8.210 nan 0.000 0.458 217 R N 5.038 125.510 120.500 -0.047 0.000 2.357 217 R HA 0.650 4.990 4.340 -0.000 0.000 0.296 217 R C -1.040 175.224 176.300 -0.059 0.000 1.052 217 R CA -0.663 55.403 56.100 -0.058 0.000 0.988 217 R CB 1.803 32.067 30.300 -0.060 0.000 1.025 217 R HN 0.339 nan 8.270 nan 0.000 0.469 218 V N 3.677 123.547 119.914 -0.072 0.000 2.483 218 V HA 0.403 4.523 4.120 -0.000 0.000 0.297 218 V C -0.406 175.651 176.094 -0.061 0.000 1.027 218 V CA -0.853 61.402 62.300 -0.076 0.000 0.855 218 V CB 1.636 33.381 31.823 -0.130 0.000 0.995 218 V HN 0.816 nan 8.190 nan 0.000 0.424 219 N N 1.998 120.676 118.700 -0.037 0.000 2.774 219 N HA 0.756 5.496 4.740 -0.000 0.000 0.264 219 N C -0.396 175.104 175.510 -0.015 0.000 1.415 219 N CA -0.357 52.675 53.050 -0.028 0.000 0.815 219 N CB 2.850 41.317 38.487 -0.032 0.000 1.514 219 N HN 0.817 nan 8.380 nan 0.000 0.523 220 G N -0.638 108.144 108.800 -0.030 0.000 2.680 220 G HA2 0.635 4.595 3.960 -0.000 0.000 0.290 220 G HA3 0.635 4.595 3.960 -0.000 0.000 0.290 220 G C -1.516 173.303 174.900 -0.136 0.000 1.355 220 G CA -0.340 44.738 45.100 -0.037 0.000 0.903 220 G HN 0.251 nan 8.290 nan 0.000 0.474 221 V N 0.111 119.926 119.914 -0.164 0.000 2.531 221 V HA 0.701 4.821 4.120 -0.000 0.000 0.301 221 V C 0.023 176.052 176.094 -0.109 0.000 1.034 221 V CA -0.698 61.459 62.300 -0.238 0.000 0.865 221 V CB 1.612 33.144 31.823 -0.486 0.000 0.995 221 V HN 1.204 nan 8.190 nan 0.000 0.424 222 A N 7.057 129.769 122.820 -0.180 0.000 2.511 222 A HA 0.825 5.145 4.320 -0.000 0.000 0.340 222 A C -2.770 174.813 177.584 -0.002 0.000 1.396 222 A CA -1.589 50.396 52.037 -0.086 0.000 0.887 222 A CB 0.475 19.331 19.000 -0.240 0.000 1.145 222 A HN 0.583 nan 8.150 nan 0.000 0.497 223 P HA 0.357 nan 4.420 nan 0.000 0.274 223 P C 0.814 178.186 177.300 0.119 0.000 1.231 223 P CA 0.138 63.300 63.100 0.103 0.000 0.790 223 P CB 1.317 33.104 31.700 0.146 0.000 0.951 224 G N 2.020 110.875 108.800 0.092 0.000 2.714 224 G HA2 0.384 4.344 3.960 -0.000 0.000 0.197 224 G HA3 0.384 4.344 3.960 -0.000 0.000 0.197 224 G C -2.319 172.634 174.900 0.088 0.000 1.449 224 G CA -1.069 44.073 45.100 0.069 0.000 1.065 224 G HN 0.365 nan 8.290 nan 0.000 0.575 225 P HA 0.296 nan 4.420 nan 0.000 0.275 225 P C -0.825 176.586 177.300 0.185 0.000 1.276 225 P CA 0.076 63.138 63.100 -0.063 0.000 0.782 225 P CB 0.955 32.119 31.700 -0.892 0.000 0.851 226 I N 3.059 123.910 120.570 0.469 0.000 2.493 226 I HA 0.241 4.411 4.170 -0.000 0.000 0.298 226 I C 0.404 176.849 176.117 0.546 0.000 0.998 226 I CA -1.435 60.104 61.300 0.399 0.000 1.137 226 I CB 1.623 39.755 38.000 0.221 0.000 1.310 226 I HN 0.485 nan 8.210 nan 0.000 0.445 227 W N 7.719 129.156 121.300 0.228 0.000 2.581 227 W HA 0.255 4.915 4.660 -0.000 0.000 0.359 227 W C -0.462 176.072 176.519 0.025 0.000 1.167 227 W CA -0.034 57.378 57.345 0.112 0.000 1.517 227 W CB 0.586 30.117 29.460 0.119 0.000 1.519 227 W HN 0.736 nan 8.180 nan 0.000 0.431 228 T N 2.290 116.654 114.554 -0.316 0.000 2.838 228 T HA 0.394 4.744 4.350 -0.000 0.000 0.292 228 T C -2.290 172.096 174.700 -0.523 0.000 1.113 228 T CA -1.619 60.259 62.100 -0.370 0.000 1.008 228 T CB 2.144 70.909 68.868 -0.171 0.000 1.259 228 T HN 0.009 nan 8.240 nan 0.000 0.520 229 P HA 0.044 nan 4.420 nan 0.000 0.225 229 P C 1.491 178.584 177.300 -0.344 0.000 1.148 229 P CA 0.167 63.042 63.100 -0.375 0.000 0.779 229 P CB -0.030 31.509 31.700 -0.269 0.000 0.780 230 L N -1.221 119.813 121.223 -0.316 0.000 2.201 230 L HA -0.120 4.220 4.340 -0.000 0.000 0.212 230 L C 1.817 178.440 176.870 -0.411 0.000 1.105 230 L CA 1.680 56.326 54.840 -0.324 0.000 0.775 230 L CB -0.738 41.169 42.059 -0.253 0.000 0.913 230 L HN -0.140 nan 8.230 nan 0.000 0.440 231 I N 0.686 121.007 120.570 -0.415 0.000 2.188 231 I HA -0.058 4.112 4.170 -0.000 0.000 0.237 231 I C -0.257 175.717 176.117 -0.239 0.000 1.073 231 I CA 1.173 62.245 61.300 -0.381 0.000 1.359 231 I CB -2.957 34.709 38.000 -0.557 0.000 1.083 231 I HN 0.205 nan 8.210 nan 0.000 0.412 232 P HA -0.064 nan 4.420 nan 0.000 0.223 232 P C 1.562 178.725 177.300 -0.227 0.000 1.151 232 P CA 1.398 64.420 63.100 -0.130 0.000 0.787 232 P CB -0.124 31.487 31.700 -0.149 0.000 0.788 233 S N -1.065 114.455 115.700 -0.300 0.000 2.562 233 S HA 0.023 4.493 4.470 -0.000 0.000 0.221 233 S C 1.771 176.186 174.600 -0.308 0.000 0.975 233 S CA 0.868 58.876 58.200 -0.320 0.000 0.918 233 S CB -0.827 62.205 63.200 -0.279 0.000 0.772 233 S HN 0.290 nan 8.310 nan 0.000 0.531 234 S N -0.676 114.807 115.700 -0.362 0.000 2.670 234 S HA 0.454 4.924 4.470 -0.000 0.000 0.241 234 S C -0.024 174.368 174.600 -0.348 0.000 1.077 234 S CA -0.573 57.351 58.200 -0.460 0.000 0.899 234 S CB -0.272 62.453 63.200 -0.792 0.000 0.835 234 S HN 0.300 nan 8.310 nan 0.000 0.481 235 F N 2.975 122.908 119.950 -0.028 0.000 2.440 235 F HA 0.661 5.188 4.527 -0.000 0.000 0.328 235 F C 0.397 176.270 175.800 0.122 0.000 1.070 235 F CA -1.578 56.439 58.000 0.028 0.000 1.011 235 F CB 0.384 39.389 39.000 0.008 0.000 1.226 235 F HN -0.026 nan 8.300 nan 0.000 0.491 236 D N 0.312 120.884 120.400 0.286 0.000 2.377 236 D HA 0.116 4.756 4.640 -0.000 0.000 0.245 236 D C 1.150 177.526 176.300 0.128 0.000 1.196 236 D CA -0.175 53.897 54.000 0.120 0.000 0.962 236 D CB 0.499 41.299 40.800 -0.001 0.000 1.127 236 D HN 0.571 nan 8.370 nan 0.000 0.471 237 E N 0.133 120.368 120.200 0.058 0.000 2.097 237 E HA -0.242 4.108 4.350 -0.000 0.000 0.196 237 E C 1.463 178.096 176.600 0.054 0.000 1.000 237 E CA 1.239 57.684 56.400 0.076 0.000 0.804 237 E CB 0.041 29.767 29.700 0.043 0.000 0.740 237 E HN 0.190 nan 8.360 nan 0.000 0.454 238 K N 1.009 121.423 120.400 0.023 0.000 2.057 238 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 238 K C 1.959 178.556 176.600 -0.006 0.000 1.049 238 K CA 1.131 57.420 56.287 0.004 0.000 0.931 238 K CB -0.132 32.361 32.500 -0.011 0.000 0.714 238 K HN -0.125 nan 8.250 nan 0.000 0.440 239 K N 0.471 120.868 120.400 -0.005 0.000 2.228 239 K HA 0.032 4.352 4.320 -0.000 0.000 0.202 239 K C 1.631 178.232 176.600 0.002 0.000 1.051 239 K CA 0.780 57.030 56.287 -0.062 0.000 0.960 239 K CB -0.152 32.254 32.500 -0.157 0.000 0.743 239 K HN -0.061 nan 8.250 nan 0.000 0.458 240 V N 1.124 121.096 119.914 0.097 0.000 2.358 240 V HA -0.211 3.909 4.120 -0.000 0.000 0.246 240 V C 2.129 178.291 176.094 0.113 0.000 1.047 240 V CA 2.012 64.414 62.300 0.169 0.000 1.035 240 V CB -0.686 31.270 31.823 0.222 0.000 0.658 240 V HN 0.542 nan 8.190 nan 0.000 0.452 241 S N -0.141 115.592 115.700 0.055 0.000 2.474 241 S HA -0.203 4.267 4.470 -0.000 0.000 0.235 241 S C 1.616 176.193 174.600 -0.040 0.000 0.997 241 S CA 1.148 59.349 58.200 0.002 0.000 0.949 241 S CB -0.310 62.895 63.200 0.008 0.000 0.766 241 S HN 0.743 nan 8.310 nan 0.000 0.517 242 Q N -0.328 119.444 119.800 -0.048 0.000 2.247 242 Q HA 0.369 4.709 4.340 -0.000 0.000 0.211 242 Q C -0.476 175.430 176.000 -0.156 0.000 0.861 242 Q CA -0.580 55.134 55.803 -0.149 0.000 0.949 242 Q CB 0.202 28.840 28.738 -0.168 0.000 1.115 242 Q HN 0.581 nan 8.270 nan 0.000 0.507 243 F N 1.411 121.247 119.950 -0.190 0.000 2.612 243 F HA 0.129 4.656 4.527 -0.000 0.000 0.389 243 F C 1.398 177.100 175.800 -0.163 0.000 1.055 243 F CA 1.908 59.820 58.000 -0.147 0.000 1.232 243 F CB 0.327 39.325 39.000 -0.004 0.000 1.044 243 F HN 0.322 nan 8.300 nan 0.000 0.560 244 G N 2.860 111.218 108.800 -0.737 0.000 2.176 244 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.253 244 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.253 244 G C 1.162 175.836 174.900 -0.376 0.000 0.979 244 G CA 0.764 45.522 45.100 -0.569 0.000 0.641 244 G HN 1.218 nan 8.290 nan 0.000 0.530 245 S N 1.267 116.682 115.700 -0.475 0.000 2.453 245 S HA -0.110 4.360 4.470 -0.000 0.000 0.231 245 S C 2.045 176.413 174.600 -0.386 0.000 1.005 245 S CA 1.424 59.204 58.200 -0.700 0.000 0.949 245 S CB -0.363 61.951 63.200 -1.478 0.000 0.774 245 S HN 0.928 nan 8.310 nan 0.000 0.510 246 N N 2.558 121.081 118.700 -0.295 0.000 2.457 246 N HA -0.042 4.698 4.740 -0.000 0.000 0.180 246 N C 0.815 176.264 175.510 -0.102 0.000 1.050 246 N CA 0.885 53.833 53.050 -0.170 0.000 0.906 246 N CB -0.843 37.544 38.487 -0.166 0.000 0.968 246 N HN 0.576 nan 8.380 nan 0.000 0.445 247 V N -2.118 117.729 119.914 -0.111 0.000 2.904 247 V HA 0.526 4.646 4.120 -0.000 0.000 0.305 247 V C -2.295 173.783 176.094 -0.027 0.000 1.067 247 V CA -2.064 60.194 62.300 -0.069 0.000 1.044 247 V CB 0.498 32.269 31.823 -0.086 0.000 1.050 247 V HN -0.140 nan 8.190 nan 0.000 0.475 251 R N -1.153 119.353 120.500 0.010 0.000 2.664 251 R HA 0.596 4.936 4.340 -0.000 0.000 0.266 251 R C -3.273 172.978 176.300 -0.081 0.000 1.046 251 R CA -1.522 54.563 56.100 -0.025 0.000 0.885 251 R CB 1.153 31.456 30.300 0.006 0.000 1.254 251 R HN -0.235 nan 8.270 nan 0.000 0.465 252 P HA 0.175 nan 4.420 nan 0.000 0.274 252 P C -0.249 177.062 177.300 0.018 0.000 1.246 252 P CA -0.118 62.945 63.100 -0.061 0.000 0.795 252 P CB 0.815 32.582 31.700 0.110 0.000 1.006 253 G N 0.752 109.584 108.800 0.054 0.000 2.477 253 G HA2 0.353 4.313 3.960 -0.000 0.000 0.304 253 G HA3 0.353 4.313 3.960 -0.000 0.000 0.304 253 G C -0.577 174.367 174.900 0.074 0.000 1.175 253 G CA -0.391 44.721 45.100 0.022 0.000 0.907 253 G HN 0.396 nan 8.290 nan 0.000 0.509 254 Q N 0.115 119.886 119.800 -0.048 0.000 2.226 254 Q HA 0.244 4.584 4.340 -0.000 0.000 0.256 254 Q C -1.710 174.246 176.000 -0.074 0.000 0.962 254 Q CA -1.897 53.910 55.803 0.007 0.000 0.887 254 Q CB 2.180 30.932 28.738 0.022 0.000 1.282 254 Q HN 0.167 nan 8.270 nan 0.000 0.449 255 P HA -0.196 nan 4.420 nan 0.000 0.216 255 P C 1.148 178.459 177.300 0.018 0.000 1.150 255 P CA 1.532 64.656 63.100 0.040 0.000 0.843 255 P CB -0.167 31.582 31.700 0.081 0.000 0.787 256 Y N 0.352 120.674 120.300 0.035 0.000 2.333 256 Y HA -0.079 4.471 4.550 -0.000 0.000 0.290 256 Y C 1.570 177.484 175.900 0.023 0.000 1.144 256 Y CA 0.920 59.019 58.100 -0.002 0.000 1.228 256 Y CB -1.771 36.670 38.460 -0.032 0.000 0.985 256 Y HN 0.027 nan 8.280 nan 0.000 0.542 257 E N 0.351 120.193 120.200 -0.596 0.000 2.472 257 E HA -0.055 4.295 4.350 -0.000 0.000 0.200 257 E C 1.450 178.003 176.600 -0.077 0.000 1.046 257 E CA 0.811 56.979 56.400 -0.387 0.000 0.871 257 E CB -0.079 29.354 29.700 -0.445 0.000 0.806 257 E HN 0.531 nan 8.360 nan 0.000 0.533 258 L N -0.219 121.003 121.223 -0.001 0.000 2.408 258 L HA 0.124 4.464 4.340 -0.000 0.000 0.215 258 L C 2.260 179.282 176.870 0.252 0.000 1.081 258 L CA 0.472 55.393 54.840 0.136 0.000 0.840 258 L CB -0.023 42.149 42.059 0.188 0.000 1.002 258 L HN 0.023 nan 8.230 nan 0.000 0.468 259 A N 0.957 123.861 122.820 0.140 0.000 1.892 259 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 259 A C -0.163 177.578 177.584 0.261 0.000 1.188 259 A CA 1.905 54.024 52.037 0.137 0.000 0.631 259 A CB -1.841 17.142 19.000 -0.029 0.000 0.822 259 A HN 0.249 nan 8.150 nan 0.000 0.447 260 P HA -0.127 nan 4.420 nan 0.000 0.218 260 P C 1.638 179.106 177.300 0.280 0.000 1.148 260 P CA 1.785 65.046 63.100 0.268 0.000 0.822 260 P CB -0.103 31.747 31.700 0.250 0.000 0.784 261 A N -1.542 121.417 122.820 0.231 0.000 1.902 261 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 261 A C 2.006 179.704 177.584 0.189 0.000 1.181 261 A CA 1.413 53.542 52.037 0.154 0.000 0.623 261 A CB -1.838 17.171 19.000 0.014 0.000 0.818 261 A HN 0.160 nan 8.150 nan 0.000 0.443 262 Y N -0.488 119.941 120.300 0.215 0.000 2.242 262 Y HA -0.140 4.410 4.550 -0.000 0.000 0.291 262 Y C 2.575 178.716 175.900 0.403 0.000 1.137 262 Y CA 1.263 59.540 58.100 0.294 0.000 1.181 262 Y CB -0.364 38.234 38.460 0.230 0.000 0.989 262 Y HN 0.103 nan 8.280 nan 0.000 0.527 263 V N -0.658 119.593 119.914 0.562 0.000 2.295 263 V HA -0.341 3.779 4.120 -0.000 0.000 0.246 263 V C 2.011 178.220 176.094 0.192 0.000 1.049 263 V CA 2.075 64.566 62.300 0.317 0.000 1.024 263 V CB -0.890 31.132 31.823 0.332 0.000 0.648 263 V HN 0.473 nan 8.190 nan 0.000 0.447 264 Y N 0.631 121.009 120.300 0.130 0.000 2.081 264 Y HA -0.261 4.289 4.550 -0.000 0.000 0.280 264 Y C 2.230 178.156 175.900 0.043 0.000 1.163 264 Y CA 1.891 60.034 58.100 0.072 0.000 1.135 264 Y CB -0.358 38.140 38.460 0.062 0.000 0.970 264 Y HN 0.137 nan 8.280 nan 0.000 0.498 265 L N -0.444 120.791 121.223 0.021 0.000 2.141 265 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 265 L C 2.687 179.509 176.870 -0.081 0.000 1.094 265 L CA 1.078 55.864 54.840 -0.091 0.000 0.763 265 L CB -0.904 41.155 42.059 0.000 0.000 0.908 265 L HN 0.372 nan 8.230 nan 0.000 0.437 266 A N -0.347 122.465 122.820 -0.014 0.000 2.016 266 A HA -0.027 4.293 4.320 -0.000 0.000 0.217 266 A C 1.559 179.051 177.584 -0.154 0.000 1.162 266 A CA 0.874 52.863 52.037 -0.080 0.000 0.662 266 A CB -0.290 18.588 19.000 -0.204 0.000 0.812 266 A HN 0.473 nan 8.150 nan 0.000 0.450 267 S N -0.607 114.996 115.700 -0.161 0.000 2.707 267 S HA 0.329 4.799 4.470 -0.000 0.000 0.276 267 S C 1.076 175.595 174.600 -0.136 0.000 1.179 267 S CA 0.196 58.312 58.200 -0.140 0.000 0.992 267 S CB 1.094 64.234 63.200 -0.101 0.000 1.030 267 S HN 0.738 nan 8.310 nan 0.000 0.554 268 S N -0.614 115.028 115.700 -0.096 0.000 2.603 268 S HA -0.059 4.411 4.470 -0.000 0.000 0.229 268 S C 0.651 175.199 174.600 -0.086 0.000 0.972 268 S CA 0.606 58.760 58.200 -0.078 0.000 0.935 268 S CB -0.676 62.496 63.200 -0.046 0.000 0.769 268 S HN 0.676 nan 8.310 nan 0.000 0.536 269 D N 2.353 122.687 120.400 -0.109 0.000 2.310 269 D HA -0.025 4.615 4.640 -0.000 0.000 0.212 269 D C 1.225 177.392 176.300 -0.222 0.000 0.965 269 D CA 1.301 55.249 54.000 -0.088 0.000 0.879 269 D CB -0.119 40.673 40.800 -0.012 0.000 0.921 269 D HN 0.693 nan 8.370 nan 0.000 0.510 270 S N -0.878 114.591 115.700 -0.386 0.000 2.581 270 S HA 0.130 4.600 4.470 -0.000 0.000 0.245 270 S C 1.413 175.912 174.600 -0.168 0.000 1.115 270 S CA -0.212 57.713 58.200 -0.458 0.000 1.093 270 S CB 0.308 63.006 63.200 -0.838 0.000 0.853 270 S HN 0.038 nan 8.310 nan 0.000 0.479 271 S N 0.370 116.028 115.700 -0.070 0.000 2.419 271 S HA -0.130 4.340 4.470 -0.000 0.000 0.235 271 S C 0.928 175.584 174.600 0.094 0.000 1.019 271 S CA 0.624 58.824 58.200 0.001 0.000 0.982 271 S CB -0.769 62.440 63.200 0.015 0.000 0.789 271 S HN 0.661 nan 8.310 nan 0.000 0.490 272 Y N 1.891 122.166 120.300 -0.042 0.000 2.683 272 Y HA 0.546 5.096 4.550 -0.000 0.000 0.297 272 Y C -0.504 175.390 175.900 -0.010 0.000 1.147 272 Y CA -1.195 56.894 58.100 -0.018 0.000 1.274 272 Y CB 0.242 38.701 38.460 -0.000 0.000 1.143 272 Y HN 0.050 nan 8.280 nan 0.000 0.527 273 V N 0.523 120.413 119.914 -0.039 0.000 2.483 273 V HA 0.566 4.686 4.120 -0.000 0.000 0.297 273 V C -0.219 175.823 176.094 -0.087 0.000 1.027 273 V CA -0.575 61.686 62.300 -0.066 0.000 0.855 273 V CB 1.675 33.492 31.823 -0.010 0.000 0.995 273 V HN 0.174 nan 8.190 nan 0.000 0.424 274 T N 2.441 116.936 114.554 -0.099 0.000 2.942 274 T HA 0.596 4.946 4.350 -0.000 0.000 0.327 274 T C 0.543 175.199 174.700 -0.072 0.000 1.360 274 T CA 0.825 62.874 62.100 -0.085 0.000 1.055 274 T CB 1.462 70.273 68.868 -0.096 0.000 1.261 274 T HN 1.843 nan 8.240 nan 0.000 0.485 275 G N 2.537 111.301 108.800 -0.060 0.000 2.148 275 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.254 275 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.254 275 G C 0.020 174.912 174.900 -0.014 0.000 0.981 275 G CA 0.534 45.606 45.100 -0.045 0.000 0.670 275 G HN 0.764 nan 8.290 nan 0.000 0.528 279 H N 5.099 124.105 119.070 -0.108 0.000 2.640 279 H HA 0.506 5.062 4.556 -0.000 0.000 0.297 279 H C -0.475 174.807 175.328 -0.076 0.000 1.073 279 H CA -0.358 55.618 56.048 -0.120 0.000 1.305 279 H CB 2.234 31.888 29.762 -0.179 0.000 1.404 279 H HN 0.212 nan 8.280 nan 0.000 0.459 280 V N 5.104 125.034 119.914 0.028 0.000 2.250 280 V HA 0.042 4.162 4.120 -0.000 0.000 0.268 280 V C 0.267 176.380 176.094 0.031 0.000 1.043 280 V CA -0.677 61.636 62.300 0.021 0.000 0.814 280 V CB 0.278 32.112 31.823 0.018 0.000 1.072 280 V HN 0.772 nan 8.190 nan 0.000 0.451 281 N N 1.687 120.401 118.700 0.023 0.000 2.232 281 N HA 0.243 4.983 4.740 -0.000 0.000 0.240 281 N C 0.955 176.456 175.510 -0.014 0.000 1.307 281 N CA 0.236 53.294 53.050 0.014 0.000 0.859 281 N CB 0.924 39.429 38.487 0.031 0.000 1.260 281 N HN 0.654 nan 8.380 nan 0.000 0.501 282 G N -0.642 108.147 108.800 -0.018 0.000 2.148 282 G HA2 0.035 3.995 3.960 -0.000 0.000 0.254 282 G HA3 0.035 3.995 3.960 -0.000 0.000 0.254 282 G C 0.856 175.741 174.900 -0.025 0.000 0.981 282 G CA 0.443 45.527 45.100 -0.027 0.000 0.670 282 G HN 1.506 nan 8.290 nan 0.000 0.528 283 G N -2.618 106.167 108.800 -0.025 0.000 2.163 283 G HA2 0.044 4.004 3.960 -0.000 0.000 0.213 283 G HA3 0.044 4.004 3.960 -0.000 0.000 0.213 283 G C 0.366 175.244 174.900 -0.037 0.000 0.991 283 G CA 0.281 45.364 45.100 -0.029 0.000 0.653 283 G HN 1.614 nan 8.290 nan 0.000 0.518 284 V N 3.103 122.993 119.914 -0.040 0.000 2.479 284 V HA 0.258 4.378 4.120 -0.000 0.000 0.281 284 V C 1.126 177.175 176.094 -0.075 0.000 1.031 284 V CA -0.420 61.852 62.300 -0.046 0.000 1.038 284 V CB 0.863 32.666 31.823 -0.034 0.000 0.981 284 V HN 0.258 nan 8.190 nan 0.000 0.478 285 I N 6.426 126.955 120.570 -0.069 0.000 2.441 285 I HA 0.130 4.300 4.170 -0.000 0.000 0.287 285 I C 0.720 176.773 176.117 -0.107 0.000 1.049 285 I CA 0.272 61.517 61.300 -0.092 0.000 1.381 285 I CB 1.328 39.292 38.000 -0.060 0.000 1.409 285 I HN 0.586 nan 8.210 nan 0.000 0.523 286 V N 2.510 122.314 119.914 -0.184 0.000 2.991 286 V HA 0.372 4.492 4.120 -0.000 0.000 0.355 286 V C 0.679 176.705 176.094 -0.115 0.000 1.384 286 V CA -0.552 61.650 62.300 -0.164 0.000 1.171 286 V CB -0.497 31.114 31.823 -0.354 0.000 1.190 286 V HN 0.882 nan 8.190 nan 0.000 0.540 287 N N 0.996 119.644 118.700 -0.086 0.000 2.725 287 N HA -0.141 4.599 4.740 -0.000 0.000 0.249 287 N C 0.597 176.073 175.510 -0.057 0.000 1.103 287 N CA 1.120 54.145 53.050 -0.042 0.000 0.707 287 N CB -1.094 37.398 38.487 0.008 0.000 1.043 287 N HN 1.046 nan 8.380 nan 0.000 0.553 288 G N 0.000 108.708 108.800 -0.153 0.000 5.446 288 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 288 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 288 G CA 0.000 45.005 45.100 -0.158 0.000 0.502 288 G HN 0.000 nan 8.290 nan 0.000 0.925