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 1m3q_1_A DATA FIRST_RESID 9 DATA SEQUENCE GSEGHRTLAS TPALWASIPC PRSELRLDLV LPSGQSFRWR EQSPAHWSGV DATA SEQUENCE LADQVWTLTQ TEEQLHCTVY RXXXSQASRP TPDELEAVRK YFQLDVTLAQ DATA SEQUENCE LYHHWGSVDS HFQEVAQKFQ GVRLLRQDPI ECLFSFICSS NNNIARITGM DATA SEQUENCE VERLCQAFGP RLIQLDDVTY HGFPSLQALA GPEVEAHLRK LGLGYRARYV DATA SEQUENCE SASARAILEE QGGLAWLQQL RESSYEEAHK ALCILPGVGT KVADCICLMA DATA SEQUENCE LDKPQAVPVE VHMWHIAQRD YSWHPTTSQA KGPSPQTNKE LGNFFRSLWG DATA SEQUENCE PYAGWAQAVL FSADLRQ 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 9 G C 0.000 174.926 174.900 0.044 0.000 0.946 9 G CA 0.000 45.123 45.100 0.037 0.000 0.502 10 S N 1.027 116.746 115.700 0.031 0.000 2.593 10 S HA 0.325 4.793 4.470 -0.004 0.000 0.217 10 S C 0.273 174.892 174.600 0.032 0.000 0.966 10 S CA 0.284 58.501 58.200 0.028 0.000 0.914 10 S CB 0.151 63.359 63.200 0.013 0.000 0.776 10 S HN 0.383 nan 8.310 nan 0.000 0.523 11 E N 1.152 121.371 120.200 0.033 0.000 2.222 11 E HA 0.621 4.968 4.350 -0.004 0.000 0.267 11 E C 0.685 177.310 176.600 0.040 0.000 0.963 11 E CA -0.181 56.234 56.400 0.025 0.000 0.837 11 E CB 1.171 30.881 29.700 0.016 0.000 1.183 11 E HN 0.373 nan 8.360 nan 0.000 0.403 12 G N 1.102 109.910 108.800 0.014 0.000 2.828 12 G HA2 -0.218 3.740 3.960 -0.004 0.000 0.463 12 G HA3 -0.218 3.740 3.960 -0.004 0.000 0.463 12 G C -0.849 174.075 174.900 0.041 0.000 1.394 12 G CA -0.488 44.632 45.100 0.034 0.000 0.862 12 G HN 0.626 nan 8.290 nan 0.000 0.540 13 H N 0.618 119.729 119.070 0.068 0.000 2.815 13 H HA 0.479 5.033 4.556 -0.005 0.000 0.350 13 H C 1.435 176.886 175.328 0.205 0.000 1.080 13 H CA 0.512 56.639 56.048 0.132 0.000 1.433 13 H CB 0.476 30.310 29.762 0.120 0.000 1.432 13 H HN 0.620 nan 8.280 nan 0.000 0.592 14 R N 1.020 121.786 120.500 0.443 0.000 2.560 14 R HA 0.370 4.708 4.340 -0.004 0.000 0.270 14 R C 0.003 176.592 176.300 0.482 0.000 1.074 14 R CA -0.413 55.920 56.100 0.389 0.000 1.140 14 R CB 0.738 31.210 30.300 0.287 0.000 1.073 14 R HN 0.787 nan 8.270 nan 0.000 0.527 15 T N -1.496 113.291 114.554 0.389 0.000 2.907 15 T HA 0.208 4.555 4.350 -0.004 0.000 0.292 15 T C 0.591 175.394 174.700 0.172 0.000 1.043 15 T CA -0.971 61.166 62.100 0.061 0.000 1.003 15 T CB 1.382 70.079 68.868 -0.285 0.000 1.084 15 T HN 0.376 nan 8.240 nan 0.000 0.483 16 L N 1.813 122.877 121.223 -0.265 0.000 2.079 16 L HA 0.117 4.455 4.340 -0.004 0.000 0.210 16 L C 2.626 179.274 176.870 -0.371 0.000 1.081 16 L CA 2.557 56.816 54.840 -0.968 0.000 0.752 16 L CB -1.262 40.206 42.059 -0.985 0.000 0.896 16 L HN 0.958 nan 8.230 nan 0.000 0.433 17 A N -1.379 121.337 122.820 -0.173 0.000 1.968 17 A HA -0.127 4.190 4.320 -0.004 0.000 0.217 17 A C 2.456 180.029 177.584 -0.017 0.000 1.169 17 A CA 1.541 53.524 52.037 -0.090 0.000 0.638 17 A CB -0.854 18.105 19.000 -0.068 0.000 0.812 17 A HN 0.629 nan 8.150 nan 0.000 0.446 18 S N -0.330 115.387 115.700 0.028 0.000 2.371 18 S HA -0.057 4.411 4.470 -0.004 0.000 0.224 18 S C 1.123 175.787 174.600 0.107 0.000 1.029 18 S CA 1.501 59.741 58.200 0.066 0.000 0.978 18 S CB -0.771 62.475 63.200 0.078 0.000 0.833 18 S HN 0.842 nan 8.310 nan 0.000 0.466 19 T N -1.759 112.914 114.554 0.197 0.000 3.504 19 T HA 0.536 4.884 4.350 -0.004 0.000 0.286 19 T C -2.365 172.519 174.700 0.306 0.000 1.530 19 T CA -1.505 60.721 62.100 0.211 0.000 1.652 19 T CB 1.168 70.151 68.868 0.192 0.000 0.895 19 T HN -0.039 nan 8.240 nan 0.000 0.674 20 P HA -0.202 nan 4.420 nan 0.000 0.217 20 P C 1.814 179.244 177.300 0.215 0.000 1.162 20 P CA 1.891 65.084 63.100 0.156 0.000 0.901 20 P CB -0.084 31.652 31.700 0.059 0.000 0.793 21 A N -1.438 121.468 122.820 0.143 0.000 2.178 21 A HA -0.096 4.221 4.320 -0.004 0.000 0.218 21 A C 1.948 179.589 177.584 0.095 0.000 1.157 21 A CA 1.101 53.201 52.037 0.105 0.000 0.689 21 A CB -1.364 17.671 19.000 0.057 0.000 0.787 21 A HN 0.180 nan 8.150 nan 0.000 0.465 22 L N -2.445 118.847 121.223 0.115 0.000 2.592 22 L HA 0.109 4.447 4.340 -0.004 0.000 0.227 22 L C 0.114 176.914 176.870 -0.118 0.000 1.127 22 L CA -0.495 54.312 54.840 -0.056 0.000 0.884 22 L CB -0.040 41.905 42.059 -0.190 0.000 1.065 22 L HN 0.472 nan 8.230 nan 0.000 0.457 23 W N 0.294 121.603 121.300 0.016 0.000 2.516 23 W HA 0.630 5.286 4.660 -0.005 0.000 0.343 23 W C 0.044 176.621 176.519 0.097 0.000 1.094 23 W CA -0.461 56.927 57.345 0.072 0.000 1.250 23 W CB 1.189 30.712 29.460 0.106 0.000 1.308 23 W HN -0.236 nan 8.180 nan 0.000 0.588 24 A N 1.388 124.429 122.820 0.369 0.000 2.435 24 A HA 0.820 5.137 4.320 -0.004 0.000 0.304 24 A C -0.835 176.903 177.584 0.258 0.000 1.064 24 A CA -0.667 51.522 52.037 0.253 0.000 0.727 24 A CB 1.266 20.370 19.000 0.174 0.000 1.284 24 A HN 0.412 nan 8.150 nan 0.000 0.415 25 S N 0.299 116.089 115.700 0.151 0.000 2.651 25 S HA 0.747 5.214 4.470 -0.004 0.000 0.291 25 S C -0.483 174.109 174.600 -0.015 0.000 1.141 25 S CA -0.314 57.890 58.200 0.007 0.000 1.027 25 S CB 0.852 64.006 63.200 -0.077 0.000 1.043 25 S HN 0.519 nan 8.310 nan 0.000 0.530 26 I N 2.540 123.060 120.570 -0.084 0.000 2.468 26 I HA 0.304 4.472 4.170 -0.004 0.000 0.285 26 I C -2.695 173.357 176.117 -0.108 0.000 1.039 26 I CA -2.484 58.776 61.300 -0.065 0.000 1.074 26 I CB 2.262 40.229 38.000 -0.055 0.000 1.228 26 I HN 0.301 nan 8.210 nan 0.000 0.436 27 P HA -0.041 nan 4.420 nan 0.000 0.260 27 P C -0.809 176.430 177.300 -0.101 0.000 1.185 27 P CA 0.160 63.207 63.100 -0.088 0.000 0.763 27 P CB 0.214 31.878 31.700 -0.060 0.000 0.776 28 C N 6.848 126.076 119.300 -0.120 0.000 3.096 28 C HA 0.292 4.750 4.460 -0.004 0.000 0.391 28 C C -2.808 172.104 174.990 -0.129 0.000 1.085 28 C CA -1.705 57.235 59.018 -0.130 0.000 1.289 28 C CB 0.596 28.235 27.740 -0.168 0.000 1.685 28 C HN 0.462 nan 8.230 nan 0.000 0.515 29 P HA 0.190 nan 4.420 nan 0.000 0.271 29 P C 0.502 177.733 177.300 -0.115 0.000 1.218 29 P CA 0.179 63.218 63.100 -0.102 0.000 0.780 29 P CB 0.844 32.489 31.700 -0.092 0.000 0.901 30 R N 2.573 123.012 120.500 -0.103 0.000 2.170 30 R HA -0.157 4.180 4.340 -0.004 0.000 0.242 30 R C 2.181 178.412 176.300 -0.115 0.000 1.145 30 R CA 2.320 58.357 56.100 -0.105 0.000 0.984 30 R CB -0.844 29.407 30.300 -0.083 0.000 0.869 30 R HN 0.601 nan 8.270 nan 0.000 0.455 31 S N -0.537 115.093 115.700 -0.117 0.000 2.447 31 S HA -0.054 4.413 4.470 -0.004 0.000 0.233 31 S C 1.341 175.828 174.600 -0.188 0.000 1.006 31 S CA 0.816 58.929 58.200 -0.144 0.000 0.957 31 S CB 0.011 63.135 63.200 -0.127 0.000 0.773 31 S HN 0.294 nan 8.310 nan 0.000 0.507 32 E N 0.240 120.347 120.200 -0.155 0.000 2.415 32 E HA 0.386 4.733 4.350 -0.004 0.000 0.197 32 E C -0.183 176.342 176.600 -0.125 0.000 1.007 32 E CA 0.108 56.422 56.400 -0.144 0.000 0.890 32 E CB 0.631 30.260 29.700 -0.118 0.000 0.891 32 E HN 0.534 nan 8.360 nan 0.000 0.496 33 L N 0.042 121.179 121.223 -0.144 0.000 2.666 33 L HA 0.340 4.677 4.340 -0.004 0.000 0.259 33 L C -1.849 174.922 176.870 -0.165 0.000 0.919 33 L CA -0.273 54.471 54.840 -0.159 0.000 0.927 33 L CB 1.651 43.557 42.059 -0.255 0.000 1.423 33 L HN -0.331 nan 8.230 nan 0.000 0.426 34 R N 5.398 125.814 120.500 -0.140 0.000 2.358 34 R HA 0.437 4.774 4.340 -0.004 0.000 0.309 34 R C 0.690 176.876 176.300 -0.189 0.000 1.026 34 R CA -0.536 55.486 56.100 -0.130 0.000 0.909 34 R CB 1.386 31.640 30.300 -0.077 0.000 1.153 34 R HN 0.894 nan 8.270 nan 0.000 0.515 35 L N 1.502 122.571 121.223 -0.256 0.000 2.043 35 L HA -0.277 4.060 4.340 -0.004 0.000 0.212 35 L C 1.925 178.439 176.870 -0.593 0.000 1.075 35 L CA 1.776 56.345 54.840 -0.453 0.000 0.752 35 L CB -0.225 41.551 42.059 -0.471 0.000 0.891 35 L HN 0.578 nan 8.230 nan 0.000 0.432 36 D N 0.122 120.356 120.400 -0.277 0.000 2.309 36 D HA -0.185 4.452 4.640 -0.004 0.000 0.212 36 D C 1.885 178.124 176.300 -0.101 0.000 0.968 36 D CA 1.127 55.069 54.000 -0.096 0.000 0.882 36 D CB -0.155 40.761 40.800 0.193 0.000 0.918 36 D HN 0.410 nan 8.370 nan 0.000 0.503 37 L N -0.186 120.969 121.223 -0.112 0.000 2.556 37 L HA 0.112 4.449 4.340 -0.004 0.000 0.226 37 L C 2.165 178.988 176.870 -0.080 0.000 1.089 37 L CA -0.045 54.778 54.840 -0.028 0.000 0.864 37 L CB 0.563 42.652 42.059 0.050 0.000 1.067 37 L HN -0.100 nan 8.230 nan 0.000 0.477 38 V N -0.312 119.491 119.914 -0.185 0.000 2.690 38 V HA -0.039 4.079 4.120 -0.004 0.000 0.240 38 V C 2.154 178.087 176.094 -0.268 0.000 1.078 38 V CA 0.671 62.855 62.300 -0.193 0.000 1.102 38 V CB 0.148 31.874 31.823 -0.161 0.000 0.800 38 V HN 0.238 nan 8.190 nan 0.000 0.479 39 L N 1.218 122.169 121.223 -0.453 0.000 2.141 39 L HA -0.016 4.321 4.340 -0.004 0.000 0.209 39 L C -0.507 176.255 176.870 -0.181 0.000 1.094 39 L CA 1.330 55.906 54.840 -0.441 0.000 0.763 39 L CB -1.329 40.266 42.059 -0.773 0.000 0.908 39 L HN 0.434 nan 8.230 nan 0.000 0.437 40 P HA 0.148 nan 4.420 nan 0.000 0.278 40 P C 0.447 177.766 177.300 0.031 0.000 1.502 40 P CA 0.232 63.375 63.100 0.071 0.000 1.114 40 P CB 0.761 32.610 31.700 0.249 0.000 1.541 41 S N 0.039 115.717 115.700 -0.037 0.000 2.660 41 S HA 0.369 4.836 4.470 -0.004 0.000 0.227 41 S C 1.509 176.138 174.600 0.049 0.000 0.948 41 S CA 0.462 58.670 58.200 0.013 0.000 0.948 41 S CB -0.544 62.666 63.200 0.016 0.000 0.779 41 S HN 0.402 nan 8.310 nan 0.000 0.487 42 G N 1.366 110.088 108.800 -0.130 0.000 2.132 42 G HA2 -0.262 3.696 3.960 -0.004 0.000 0.228 42 G HA3 -0.262 3.696 3.960 -0.004 0.000 0.228 42 G C 0.521 175.243 174.900 -0.295 0.000 1.000 42 G CA 0.354 45.296 45.100 -0.263 0.000 0.693 42 G HN 0.490 nan 8.290 nan 0.000 0.515 43 Q N -0.610 119.007 119.800 -0.305 0.000 2.252 43 Q HA 0.306 4.644 4.340 -0.004 0.000 0.195 43 Q C 1.474 177.318 176.000 -0.259 0.000 0.974 43 Q CA 1.070 56.786 55.803 -0.146 0.000 0.846 43 Q CB 0.303 28.932 28.738 -0.181 0.000 0.943 43 Q HN 0.523 nan 8.270 nan 0.000 0.516 44 S N -0.974 114.551 115.700 -0.291 0.000 2.501 44 S HA 0.373 4.841 4.470 -0.004 0.000 0.301 44 S C -0.542 173.901 174.600 -0.261 0.000 1.096 44 S CA -0.682 57.441 58.200 -0.128 0.000 1.063 44 S CB 0.572 63.919 63.200 0.245 0.000 1.042 44 S HN 0.203 nan 8.310 nan 0.000 0.494 45 F N 2.272 122.293 119.950 0.119 0.000 2.639 45 F HA 0.443 4.968 4.527 -0.004 0.000 0.302 45 F C 1.738 177.637 175.800 0.166 0.000 1.097 45 F CA -0.408 57.676 58.000 0.139 0.000 1.294 45 F CB 0.333 39.375 39.000 0.069 0.000 1.027 45 F HN 0.462 nan 8.300 nan 0.000 0.550 46 R N -0.983 119.691 120.500 0.289 0.000 2.507 46 R HA 0.120 4.458 4.340 -0.004 0.000 0.298 46 R C -1.030 175.229 176.300 -0.068 0.000 0.999 46 R CA -0.078 56.088 56.100 0.111 0.000 1.082 46 R CB 0.131 30.445 30.300 0.023 0.000 1.246 46 R HN 0.162 nan 8.270 nan 0.000 0.553 47 W N 1.067 122.541 121.300 0.289 0.000 2.606 47 W HA 0.452 5.109 4.660 -0.005 0.000 0.332 47 W C 0.283 177.076 176.519 0.457 0.000 1.052 47 W CA -0.637 56.941 57.345 0.389 0.000 1.223 47 W CB 1.149 30.844 29.460 0.392 0.000 1.383 47 W HN -0.329 nan 8.180 nan 0.000 0.524 48 R N 1.536 122.416 120.500 0.632 0.000 2.621 48 R HA 0.176 4.514 4.340 -0.004 0.000 0.284 48 R C -0.938 175.439 176.300 0.128 0.000 0.998 48 R CA -1.130 55.187 56.100 0.362 0.000 0.895 48 R CB 2.322 32.738 30.300 0.193 0.000 1.195 48 R HN 0.609 nan 8.270 nan 0.000 0.450 49 E N 3.018 123.000 120.200 -0.363 0.000 1.892 49 E HA -0.005 4.342 4.350 -0.004 0.000 0.271 49 E C 0.384 176.783 176.600 -0.335 0.000 1.146 49 E CA -0.122 55.805 56.400 -0.788 0.000 1.096 49 E CB 0.528 29.433 29.700 -1.326 0.000 1.155 49 E HN 0.307 nan 8.360 nan 0.000 0.458 50 Q N 0.693 120.373 119.800 -0.199 0.000 2.224 50 Q HA -0.006 4.332 4.340 -0.004 0.000 0.203 50 Q C 0.077 175.970 176.000 -0.179 0.000 0.970 50 Q CA 0.725 56.387 55.803 -0.234 0.000 0.865 50 Q CB 0.402 28.837 28.738 -0.507 0.000 0.922 50 Q HN 0.235 nan 8.270 nan 0.000 0.445 51 S N 0.721 116.347 115.700 -0.124 0.000 2.570 51 S HA 0.401 4.868 4.470 -0.004 0.000 0.286 51 S C -2.689 171.882 174.600 -0.049 0.000 1.099 51 S CA -1.261 56.886 58.200 -0.088 0.000 0.913 51 S CB 2.459 65.577 63.200 -0.137 0.000 1.085 51 S HN -0.032 nan 8.310 nan 0.000 0.480 52 P HA 0.110 nan 4.420 nan 0.000 0.261 52 P C 0.398 177.777 177.300 0.132 0.000 1.183 52 P CA 0.960 64.065 63.100 0.008 0.000 0.761 52 P CB 0.303 32.012 31.700 0.016 0.000 0.785 53 A N 2.548 125.388 122.820 0.033 0.000 3.413 53 A HA -0.238 4.079 4.320 -0.004 0.000 0.268 53 A C -0.073 177.534 177.584 0.038 0.000 1.128 53 A CA 1.216 53.304 52.037 0.084 0.000 1.062 53 A CB -2.974 16.067 19.000 0.068 0.000 1.121 53 A HN 0.752 nan 8.150 nan 0.000 0.895 54 H N -1.877 117.159 119.070 -0.057 0.000 2.511 54 H HA 0.547 5.101 4.556 -0.004 0.000 0.328 54 H C -0.620 174.712 175.328 0.007 0.000 1.044 54 H CA -0.100 56.024 56.048 0.127 0.000 1.212 54 H CB 0.504 30.381 29.762 0.191 0.000 1.428 54 H HN 0.459 nan 8.280 nan 0.000 0.483 55 W N 2.454 123.992 121.300 0.397 0.000 2.475 55 W HA 0.507 5.165 4.660 -0.004 0.000 0.317 55 W C -0.279 176.635 176.519 0.658 0.000 1.046 55 W CA -0.679 56.943 57.345 0.462 0.000 1.215 55 W CB 1.406 31.089 29.460 0.373 0.000 1.335 55 W HN 0.533 nan 8.180 nan 0.000 0.471 56 S N 2.199 118.361 115.700 0.770 0.000 2.532 56 S HA 1.007 5.474 4.470 -0.004 0.000 0.301 56 S C -0.245 174.548 174.600 0.321 0.000 1.083 56 S CA -0.560 58.009 58.200 0.615 0.000 1.025 56 S CB 2.302 65.790 63.200 0.479 0.000 1.056 56 S HN 0.919 nan 8.310 nan 0.000 0.494 57 G N 0.065 108.744 108.800 -0.202 0.000 2.342 57 G HA2 0.462 4.419 3.960 -0.004 0.000 0.297 57 G HA3 0.462 4.419 3.960 -0.004 0.000 0.297 57 G C -1.839 172.681 174.900 -0.634 0.000 1.313 57 G CA -0.585 44.076 45.100 -0.731 0.000 0.830 57 G HN 0.971 nan 8.290 nan 0.000 0.506 58 V N 0.764 120.389 119.914 -0.482 0.000 2.406 58 V HA 0.640 4.758 4.120 -0.004 0.000 0.272 58 V C 0.041 176.025 176.094 -0.182 0.000 1.043 58 V CA -0.436 61.757 62.300 -0.178 0.000 0.915 58 V CB 1.076 32.882 31.823 -0.028 0.000 0.988 58 V HN 0.672 nan 8.190 nan 0.000 0.466 59 L N 5.054 126.286 121.223 0.016 0.000 2.404 59 L HA 0.721 5.059 4.340 -0.004 0.000 0.272 59 L C 0.488 177.377 176.870 0.033 0.000 0.980 59 L CA -0.430 54.320 54.840 -0.151 0.000 0.836 59 L CB 1.381 43.229 42.059 -0.352 0.000 1.238 59 L HN 0.927 nan 8.230 nan 0.000 0.408 60 A N 3.541 126.350 122.820 -0.019 0.000 2.739 60 A HA -0.192 4.126 4.320 -0.004 0.000 0.296 60 A C 0.625 178.285 177.584 0.126 0.000 1.488 60 A CA 1.001 53.081 52.037 0.072 0.000 0.746 60 A CB -1.744 17.315 19.000 0.099 0.000 1.047 60 A HN 1.048 nan 8.150 nan 0.000 0.477 61 D N -2.091 118.368 120.400 0.098 0.000 3.059 61 D HA -0.187 4.450 4.640 -0.004 0.000 0.220 61 D C 0.221 176.568 176.300 0.080 0.000 1.169 61 D CA 2.164 56.217 54.000 0.088 0.000 0.902 61 D CB -1.144 39.702 40.800 0.077 0.000 1.116 61 D HN 1.030 nan 8.370 nan 0.000 0.417 62 Q N -0.819 119.056 119.800 0.126 0.000 2.421 62 Q HA 0.610 4.947 4.340 -0.004 0.000 0.280 62 Q C -0.455 175.588 176.000 0.073 0.000 1.085 62 Q CA -0.959 54.874 55.803 0.051 0.000 0.807 62 Q CB 2.824 31.557 28.738 -0.008 0.000 1.405 62 Q HN -0.069 nan 8.270 nan 0.000 0.419 63 V N 1.247 121.107 119.914 -0.089 0.000 2.546 63 V HA 0.320 4.438 4.120 -0.004 0.000 0.284 63 V C -0.969 175.138 176.094 0.023 0.000 1.050 63 V CA -0.053 62.151 62.300 -0.160 0.000 0.981 63 V CB 0.149 31.649 31.823 -0.539 0.000 0.990 63 V HN 0.603 nan 8.190 nan 0.000 0.474 64 W N 1.656 122.978 121.300 0.037 0.000 2.962 64 W HA 0.673 5.330 4.660 -0.005 0.000 0.341 64 W C -0.208 176.525 176.519 0.357 0.000 1.155 64 W CA -0.520 56.949 57.345 0.208 0.000 1.165 64 W CB 1.982 31.596 29.460 0.256 0.000 1.435 64 W HN 0.338 nan 8.180 nan 0.000 0.546 65 T N 3.041 117.955 114.554 0.601 0.000 2.848 65 T HA 0.716 5.064 4.350 -0.004 0.000 0.285 65 T C -0.834 174.259 174.700 0.654 0.000 0.995 65 T CA -0.616 61.863 62.100 0.632 0.000 0.970 65 T CB 0.660 69.875 68.868 0.579 0.000 0.976 65 T HN 0.129 nan 8.240 nan 0.000 0.441 66 L N 1.989 123.644 121.223 0.721 0.000 2.354 66 L HA 0.886 5.224 4.340 -0.004 0.000 0.269 66 L C 0.055 177.214 176.870 0.483 0.000 1.005 66 L CA -0.775 54.420 54.840 0.592 0.000 0.819 66 L CB 2.433 44.705 42.059 0.355 0.000 1.311 66 L HN 0.585 nan 8.230 nan 0.000 0.423 67 T N 1.033 115.773 114.554 0.310 0.000 2.885 67 T HA 0.448 4.795 4.350 -0.004 0.000 0.322 67 T C -1.960 172.770 174.700 0.050 0.000 1.387 67 T CA -0.580 61.533 62.100 0.021 0.000 1.041 67 T CB 1.905 70.437 68.868 -0.560 0.000 1.287 67 T HN 0.732 nan 8.240 nan 0.000 0.491 68 Q N 0.961 120.766 119.800 0.009 0.000 2.451 68 Q HA 0.797 5.134 4.340 -0.004 0.000 0.281 68 Q C -0.724 175.306 176.000 0.049 0.000 1.099 68 Q CA -1.030 54.796 55.803 0.038 0.000 0.806 68 Q CB 2.010 30.713 28.738 -0.058 0.000 1.419 68 Q HN 0.690 nan 8.270 nan 0.000 0.427 69 T N -2.317 112.285 114.554 0.079 0.000 2.870 69 T HA 0.262 4.609 4.350 -0.004 0.000 0.277 69 T C 0.786 175.482 174.700 -0.008 0.000 1.000 69 T CA -0.392 61.739 62.100 0.053 0.000 0.982 69 T CB 1.298 70.253 68.868 0.144 0.000 1.249 69 T HN 0.725 nan 8.240 nan 0.000 0.589 70 E N 0.778 120.969 120.200 -0.015 0.000 2.118 70 E HA -0.078 4.269 4.350 -0.004 0.000 0.195 70 E C 2.042 178.610 176.600 -0.053 0.000 0.992 70 E CA 2.302 58.680 56.400 -0.036 0.000 0.804 70 E CB -0.466 29.216 29.700 -0.030 0.000 0.741 70 E HN 0.876 nan 8.360 nan 0.000 0.458 71 E N -0.321 119.847 120.200 -0.052 0.000 2.562 71 E HA 0.169 4.516 4.350 -0.004 0.000 0.214 71 E C 0.042 176.577 176.600 -0.108 0.000 0.979 71 E CA -0.179 56.178 56.400 -0.072 0.000 1.002 71 E CB 0.265 29.933 29.700 -0.054 0.000 1.048 71 E HN 0.094 nan 8.360 nan 0.000 0.488 72 Q N -0.536 119.178 119.800 -0.144 0.000 2.372 72 Q HA 0.550 4.887 4.340 -0.004 0.000 0.273 72 Q C -1.364 174.425 176.000 -0.351 0.000 1.078 72 Q CA -1.006 54.628 55.803 -0.282 0.000 0.806 72 Q CB 2.307 30.782 28.738 -0.438 0.000 1.332 72 Q HN 0.311 nan 8.270 nan 0.000 0.435 73 L N 3.169 124.195 121.223 -0.328 0.000 2.262 73 L HA 0.327 4.665 4.340 -0.004 0.000 0.288 73 L C -0.807 175.933 176.870 -0.217 0.000 1.035 73 L CA -0.068 54.628 54.840 -0.239 0.000 0.820 73 L CB 0.311 42.231 42.059 -0.232 0.000 1.204 73 L HN 0.450 nan 8.230 nan 0.000 0.424 74 H N 4.332 123.446 119.070 0.073 0.000 2.527 74 H HA 0.428 4.981 4.556 -0.004 0.000 0.321 74 H C -0.699 174.938 175.328 0.516 0.000 1.087 74 H CA -0.389 55.802 56.048 0.239 0.000 1.337 74 H CB 1.182 30.986 29.762 0.070 0.000 1.440 74 H HN 0.656 nan 8.280 nan 0.000 0.490 75 C N 2.016 121.719 119.300 0.671 0.000 2.634 75 C HA 0.570 5.027 4.460 -0.004 0.000 0.313 75 C C 0.620 175.754 174.990 0.241 0.000 1.198 75 C CA -0.700 58.651 59.018 0.556 0.000 1.605 75 C CB 1.937 29.965 27.740 0.481 0.000 2.196 75 C HN 0.811 nan 8.230 nan 0.000 0.486 76 T N 0.642 115.106 114.554 -0.150 0.000 2.916 76 T HA 0.695 5.042 4.350 -0.004 0.000 0.305 76 T C -1.698 172.592 174.700 -0.684 0.000 1.119 76 T CA -0.275 61.394 62.100 -0.719 0.000 1.008 76 T CB 1.610 69.456 68.868 -1.704 0.000 1.129 76 T HN 0.781 nan 8.240 nan 0.000 0.480 77 V N 4.953 124.283 119.914 -0.972 0.000 2.735 77 V HA 0.723 4.840 4.120 -0.004 0.000 0.310 77 V C -1.880 173.678 176.094 -0.892 0.000 1.061 77 V CA -0.698 60.894 62.300 -1.180 0.000 0.913 77 V CB 1.749 32.570 31.823 -1.669 0.000 1.005 77 V HN 0.932 nan 8.190 nan 0.000 0.428 78 Y N 5.942 125.919 120.300 -0.539 0.000 2.402 78 Y HA 0.632 5.180 4.550 -0.004 0.000 0.332 78 Y C 0.725 176.434 175.900 -0.320 0.000 0.960 78 Y CA -0.680 57.202 58.100 -0.363 0.000 1.228 78 Y CB 0.963 39.233 38.460 -0.315 0.000 1.120 78 Y HN 0.509 nan 8.280 nan 0.000 0.491 84 Q N 1.401 121.174 119.800 -0.045 0.000 2.286 84 Q HA 0.703 5.040 4.340 -0.004 0.000 0.290 84 Q C 0.335 176.295 176.000 -0.066 0.000 1.049 84 Q CA 0.570 56.345 55.803 -0.046 0.000 0.923 84 Q CB -0.418 28.298 28.738 -0.037 0.000 1.183 84 Q HN 0.991 nan 8.270 nan 0.000 0.383 85 A N 2.661 125.438 122.820 -0.071 0.000 2.546 85 A HA 0.521 4.839 4.320 -0.004 0.000 0.243 85 A C 0.659 178.179 177.584 -0.106 0.000 1.063 85 A CA 0.681 52.654 52.037 -0.106 0.000 0.757 85 A CB -0.272 18.669 19.000 -0.098 0.000 0.991 85 A HN 2.185 nan 8.150 nan 0.000 0.503 86 S N 0.490 116.104 115.700 -0.144 0.000 2.588 86 S HA 0.840 5.307 4.470 -0.004 0.000 0.269 86 S C 0.011 174.516 174.600 -0.159 0.000 1.157 86 S CA -0.157 57.972 58.200 -0.118 0.000 0.824 86 S CB 0.943 64.092 63.200 -0.085 0.000 1.126 86 S HN 1.860 nan 8.310 nan 0.000 0.464 87 R N 0.275 120.712 120.500 -0.105 0.000 2.784 87 R HA 0.678 5.015 4.340 -0.004 0.000 0.266 87 R C -2.887 173.353 176.300 -0.101 0.000 1.044 87 R CA -1.036 55.006 56.100 -0.095 0.000 1.151 87 R CB -1.856 28.439 30.300 -0.008 0.000 1.037 87 R HN 0.714 nan 8.270 nan 0.000 0.478 88 P HA 0.143 nan 4.420 nan 0.000 0.271 88 P C -0.063 177.262 177.300 0.042 0.000 1.218 88 P CA 0.019 63.096 63.100 -0.038 0.000 0.780 88 P CB 0.971 32.743 31.700 0.121 0.000 0.901 89 T N 0.090 114.673 114.554 0.049 0.000 2.849 89 T HA 0.252 4.599 4.350 -0.004 0.000 0.284 89 T C -1.875 172.880 174.700 0.093 0.000 1.004 89 T CA -1.759 60.375 62.100 0.057 0.000 1.021 89 T CB 0.238 69.131 68.868 0.041 0.000 1.013 89 T HN 0.138 nan 8.240 nan 0.000 0.527 90 P HA -0.079 nan 4.420 nan 0.000 0.216 90 P C 0.936 178.286 177.300 0.084 0.000 1.150 90 P CA 1.006 64.150 63.100 0.073 0.000 0.843 90 P CB 0.014 31.745 31.700 0.051 0.000 0.787 91 D N -0.758 119.690 120.400 0.081 0.000 2.117 91 D HA -0.133 4.505 4.640 -0.004 0.000 0.198 91 D C 1.892 178.267 176.300 0.126 0.000 0.982 91 D CA 1.058 55.110 54.000 0.085 0.000 0.828 91 D CB -0.491 40.350 40.800 0.070 0.000 0.967 91 D HN 0.315 nan 8.370 nan 0.000 0.464 92 E N -0.079 120.226 120.200 0.174 0.000 2.077 92 E HA -0.140 4.207 4.350 -0.004 0.000 0.193 92 E C 1.949 178.742 176.600 0.321 0.000 0.989 92 E CA 0.327 56.914 56.400 0.312 0.000 0.800 92 E CB -0.004 29.916 29.700 0.367 0.000 0.746 92 E HN 0.106 nan 8.360 nan 0.000 0.452 93 L N 1.453 122.829 121.223 0.255 0.000 2.131 93 L HA -0.177 4.160 4.340 -0.004 0.000 0.210 93 L C 2.122 179.031 176.870 0.066 0.000 1.092 93 L CA 1.598 56.530 54.840 0.154 0.000 0.759 93 L CB -0.424 41.718 42.059 0.139 0.000 0.903 93 L HN 0.045 nan 8.230 nan 0.000 0.435 94 E N -0.763 119.483 120.200 0.078 0.000 2.204 94 E HA -0.115 4.232 4.350 -0.004 0.000 0.194 94 E C 2.252 178.882 176.600 0.050 0.000 0.989 94 E CA 1.069 57.504 56.400 0.058 0.000 0.824 94 E CB -0.185 29.550 29.700 0.059 0.000 0.756 94 E HN 0.480 nan 8.360 nan 0.000 0.477 95 A N 0.851 123.700 122.820 0.048 0.000 1.933 95 A HA -0.127 4.190 4.320 -0.004 0.000 0.218 95 A C 2.576 180.136 177.584 -0.041 0.000 1.175 95 A CA 1.308 53.358 52.037 0.022 0.000 0.628 95 A CB -0.514 18.520 19.000 0.057 0.000 0.814 95 A HN 0.136 nan 8.150 nan 0.000 0.444 96 V N 0.064 119.899 119.914 -0.133 0.000 2.307 96 V HA -0.245 3.872 4.120 -0.004 0.000 0.245 96 V C 2.590 178.777 176.094 0.155 0.000 1.045 96 V CA 2.080 64.326 62.300 -0.091 0.000 1.024 96 V CB -0.849 30.835 31.823 -0.232 0.000 0.651 96 V HN 0.519 nan 8.190 nan 0.000 0.449 97 R N 0.219 120.773 120.500 0.091 0.000 2.103 97 R HA -0.243 4.094 4.340 -0.004 0.000 0.242 97 R C 2.416 178.794 176.300 0.130 0.000 1.142 97 R CA 1.922 58.089 56.100 0.111 0.000 0.960 97 R CB -0.388 29.947 30.300 0.058 0.000 0.858 97 R HN 0.464 nan 8.270 nan 0.000 0.439 98 K N -0.065 120.395 120.400 0.100 0.000 2.097 98 K HA -0.193 4.125 4.320 -0.004 0.000 0.205 98 K C 2.022 178.675 176.600 0.087 0.000 1.050 98 K CA 1.141 57.481 56.287 0.088 0.000 0.938 98 K CB -0.195 32.349 32.500 0.074 0.000 0.718 98 K HN 0.076 nan 8.250 nan 0.000 0.442 99 Y N 0.153 120.404 120.300 -0.082 0.000 2.207 99 Y HA -0.169 4.378 4.550 -0.005 0.000 0.287 99 Y C 1.107 176.788 175.900 -0.364 0.000 1.156 99 Y CA 1.601 59.555 58.100 -0.244 0.000 1.182 99 Y CB -0.107 38.133 38.460 -0.367 0.000 0.979 99 Y HN 0.026 nan 8.280 nan 0.000 0.521 100 F N 0.562 120.467 119.950 -0.076 0.000 2.765 100 F HA 0.112 4.635 4.527 -0.006 0.000 0.302 100 F C 0.739 176.506 175.800 -0.055 0.000 1.111 100 F CA 0.277 58.183 58.000 -0.157 0.000 1.359 100 F CB -0.343 38.585 39.000 -0.120 0.000 1.097 100 F HN -0.037 nan 8.300 nan 0.000 0.577 101 Q N 0.484 120.355 119.800 0.119 0.000 2.435 101 Q HA -0.248 4.089 4.340 -0.004 0.000 0.312 101 Q C 1.029 177.132 176.000 0.171 0.000 1.333 101 Q CA 0.158 56.060 55.803 0.165 0.000 0.883 101 Q CB -1.945 26.961 28.738 0.281 0.000 1.170 101 Q HN 0.562 nan 8.270 nan 0.000 0.443 102 L N -0.472 120.829 121.223 0.129 0.000 2.549 102 L HA -0.155 4.183 4.340 -0.004 0.000 0.230 102 L C 1.516 178.406 176.870 0.035 0.000 1.162 102 L CA 0.709 55.594 54.840 0.075 0.000 0.834 102 L CB -0.172 41.912 42.059 0.042 0.000 0.947 102 L HN 0.244 nan 8.230 nan 0.000 0.452 103 D N -0.581 119.842 120.400 0.039 0.000 2.277 103 D HA -0.004 4.633 4.640 -0.004 0.000 0.208 103 D C 0.700 176.982 176.300 -0.030 0.000 0.962 103 D CA 0.469 54.469 54.000 0.001 0.000 0.865 103 D CB 0.273 41.078 40.800 0.007 0.000 0.939 103 D HN -0.000 nan 8.370 nan 0.000 0.510 104 V N 1.712 121.621 119.914 -0.009 0.000 2.427 104 V HA 0.074 4.192 4.120 -0.004 0.000 0.268 104 V C 0.431 176.468 176.094 -0.095 0.000 1.046 104 V CA -0.009 62.232 62.300 -0.098 0.000 0.970 104 V CB 1.165 32.920 31.823 -0.114 0.000 1.001 104 V HN -0.023 nan 8.190 nan 0.000 0.476 105 T N 7.181 121.636 114.554 -0.164 0.000 2.738 105 T HA 0.132 4.479 4.350 -0.004 0.000 0.294 105 T C 0.991 175.584 174.700 -0.178 0.000 0.914 105 T CA -0.251 61.760 62.100 -0.150 0.000 1.052 105 T CB 0.886 69.658 68.868 -0.161 0.000 0.897 105 T HN 0.475 nan 8.240 nan 0.000 0.522 106 L N 4.208 125.362 121.223 -0.116 0.000 2.083 106 L HA 0.001 4.338 4.340 -0.004 0.000 0.209 106 L C 2.491 179.253 176.870 -0.181 0.000 1.083 106 L CA 1.783 56.558 54.840 -0.108 0.000 0.752 106 L CB -0.955 41.044 42.059 -0.101 0.000 0.899 106 L HN 0.748 nan 8.230 nan 0.000 0.433 107 A N -1.440 121.269 122.820 -0.185 0.000 1.940 107 A HA -0.236 4.081 4.320 -0.004 0.000 0.219 107 A C 2.164 179.692 177.584 -0.093 0.000 1.176 107 A CA 1.622 53.576 52.037 -0.139 0.000 0.631 107 A CB -0.444 18.481 19.000 -0.124 0.000 0.814 107 A HN 0.562 nan 8.150 nan 0.000 0.446 108 Q N -0.383 119.319 119.800 -0.164 0.000 2.079 108 Q HA -0.045 4.292 4.340 -0.004 0.000 0.200 108 Q C 2.233 178.071 176.000 -0.271 0.000 0.974 108 Q CA 1.182 56.873 55.803 -0.187 0.000 0.840 108 Q CB -0.410 28.183 28.738 -0.242 0.000 0.898 108 Q HN 0.735 nan 8.270 nan 0.000 0.430 109 L N -0.735 120.209 121.223 -0.465 0.000 2.027 109 L HA -0.198 4.139 4.340 -0.004 0.000 0.206 109 L C 2.377 178.646 176.870 -1.002 0.000 1.074 109 L CA 1.162 55.412 54.840 -0.983 0.000 0.745 109 L CB -0.649 40.668 42.059 -1.237 0.000 0.898 109 L HN 0.152 nan 8.230 nan 0.000 0.433 110 Y N -0.333 119.648 120.300 -0.531 0.000 2.207 110 Y HA -0.312 4.236 4.550 -0.004 0.000 0.287 110 Y C 2.819 178.708 175.900 -0.019 0.000 1.156 110 Y CA 1.785 59.868 58.100 -0.029 0.000 1.182 110 Y CB -0.776 37.802 38.460 0.196 0.000 0.979 110 Y HN 0.273 nan 8.280 nan 0.000 0.521 111 H N -1.419 117.667 119.070 0.027 0.000 2.290 111 H HA -0.214 4.340 4.556 -0.004 0.000 0.298 111 H C 2.339 177.650 175.328 -0.029 0.000 1.087 111 H CA 2.459 58.516 56.048 0.014 0.000 1.291 111 H CB -0.455 29.292 29.762 -0.026 0.000 1.369 111 H HN 0.380 nan 8.280 nan 0.000 0.492 112 H N -0.487 118.410 119.070 -0.287 0.000 2.321 112 H HA -0.170 4.384 4.556 -0.004 0.000 0.300 112 H C 1.788 176.988 175.328 -0.213 0.000 1.087 112 H CA 2.237 58.100 56.048 -0.309 0.000 1.319 112 H CB -0.517 29.040 29.762 -0.342 0.000 1.379 112 H HN 0.431 nan 8.280 nan 0.000 0.501 113 W N 0.557 121.583 121.300 -0.457 0.000 2.355 113 W HA 0.015 4.673 4.660 -0.003 0.000 0.309 113 W C 2.831 179.096 176.519 -0.423 0.000 1.206 113 W CA 1.289 58.223 57.345 -0.685 0.000 1.284 113 W CB -1.344 27.232 29.460 -1.473 0.000 1.145 113 W HN 0.445 nan 8.180 nan 0.000 0.502 114 G N 0.240 109.043 108.800 0.005 0.000 2.448 114 G HA2 -0.267 3.690 3.960 -0.004 0.000 0.219 114 G HA3 -0.267 3.690 3.960 -0.004 0.000 0.219 114 G C 1.666 176.577 174.900 0.018 0.000 1.127 114 G CA 1.765 46.973 45.100 0.180 0.000 0.766 114 G HN 0.329 nan 8.290 nan 0.000 0.552 115 S N 0.268 115.874 115.700 -0.156 0.000 2.436 115 S HA -0.041 4.426 4.470 -0.004 0.000 0.228 115 S C 2.131 176.680 174.600 -0.086 0.000 1.014 115 S CA 1.395 59.498 58.200 -0.162 0.000 0.950 115 S CB -0.150 62.873 63.200 -0.295 0.000 0.784 115 S HN 0.680 nan 8.310 nan 0.000 0.504 116 V N -1.822 118.027 119.914 -0.108 0.000 3.621 116 V HA 0.417 4.534 4.120 -0.004 0.000 0.285 116 V C -0.059 176.075 176.094 0.066 0.000 1.346 116 V CA 0.316 62.588 62.300 -0.045 0.000 1.104 116 V CB -0.210 31.542 31.823 -0.118 0.000 0.913 116 V HN 0.349 nan 8.190 nan 0.000 0.432 117 D N 0.031 120.519 120.400 0.147 0.000 2.336 117 D HA 0.280 4.917 4.640 -0.004 0.000 0.248 117 D C 1.003 177.478 176.300 0.291 0.000 1.326 117 D CA 0.504 54.679 54.000 0.291 0.000 0.973 117 D CB 1.782 42.892 40.800 0.517 0.000 1.255 117 D HN 0.003 nan 8.370 nan 0.000 0.558 118 S N 2.463 118.286 115.700 0.205 0.000 2.402 118 S HA -0.258 4.209 4.470 -0.004 0.000 0.233 118 S C 1.674 176.368 174.600 0.157 0.000 1.030 118 S CA 1.395 59.687 58.200 0.153 0.000 1.003 118 S CB -0.348 62.917 63.200 0.109 0.000 0.813 118 S HN 0.681 nan 8.310 nan 0.000 0.477 119 H N -0.778 118.358 119.070 0.110 0.000 2.357 119 H HA -0.111 4.443 4.556 -0.004 0.000 0.301 119 H C 2.034 177.424 175.328 0.102 0.000 1.082 119 H CA 1.726 57.792 56.048 0.030 0.000 1.342 119 H CB -0.563 29.099 29.762 -0.166 0.000 1.389 119 H HN 0.587 nan 8.280 nan 0.000 0.511 120 F N 1.854 121.842 119.950 0.063 0.000 2.095 120 F HA -0.252 4.272 4.527 -0.004 0.000 0.298 120 F C 3.008 178.748 175.800 -0.101 0.000 1.104 120 F CA 2.123 60.109 58.000 -0.022 0.000 1.232 120 F CB -0.406 38.656 39.000 0.103 0.000 0.987 120 F HN 0.214 nan 8.300 nan 0.000 0.475 121 Q N 0.255 120.171 119.800 0.192 0.000 2.112 121 Q HA -0.278 4.059 4.340 -0.004 0.000 0.206 121 Q C 2.280 178.250 176.000 -0.049 0.000 0.987 121 Q CA 2.540 58.410 55.803 0.113 0.000 0.858 121 Q CB -0.361 28.454 28.738 0.128 0.000 0.905 121 Q HN 0.653 nan 8.270 nan 0.000 0.420 122 E N -0.409 119.723 120.200 -0.113 0.000 2.051 122 E HA -0.138 4.209 4.350 -0.004 0.000 0.192 122 E C 1.912 178.404 176.600 -0.180 0.000 0.991 122 E CA 1.545 57.869 56.400 -0.126 0.000 0.799 122 E CB -1.020 28.603 29.700 -0.129 0.000 0.748 122 E HN 0.318 nan 8.360 nan 0.000 0.449 123 V N 1.120 120.814 119.914 -0.367 0.000 2.307 123 V HA -0.123 3.995 4.120 -0.004 0.000 0.245 123 V C 2.990 178.955 176.094 -0.216 0.000 1.045 123 V CA 1.803 63.906 62.300 -0.329 0.000 1.024 123 V CB -0.916 30.576 31.823 -0.552 0.000 0.651 123 V HN 0.670 nan 8.190 nan 0.000 0.449 124 A N -0.270 122.276 122.820 -0.457 0.000 1.986 124 A HA -0.319 3.998 4.320 -0.004 0.000 0.220 124 A C 2.399 180.046 177.584 0.105 0.000 1.171 124 A CA 2.850 54.733 52.037 -0.256 0.000 0.640 124 A CB -0.899 17.875 19.000 -0.376 0.000 0.811 124 A HN 0.675 nan 8.150 nan 0.000 0.451 125 Q N 0.446 120.276 119.800 0.051 0.000 2.112 125 Q HA -0.256 4.081 4.340 -0.004 0.000 0.206 125 Q C 1.928 177.958 176.000 0.049 0.000 0.987 125 Q CA 2.287 58.131 55.803 0.068 0.000 0.858 125 Q CB -1.051 27.707 28.738 0.033 0.000 0.905 125 Q HN 0.952 nan 8.270 nan 0.000 0.420 126 K N -2.274 118.158 120.400 0.054 0.000 2.404 126 K HA 0.292 4.610 4.320 -0.004 0.000 0.194 126 K C -0.541 175.877 176.600 -0.304 0.000 1.023 126 K CA -0.031 56.205 56.287 -0.085 0.000 1.094 126 K CB 0.423 32.877 32.500 -0.077 0.000 0.841 126 K HN 0.375 nan 8.250 nan 0.000 0.523 127 F N 2.252 122.205 119.950 0.005 0.000 2.564 127 F HA 0.241 4.765 4.527 -0.005 0.000 0.329 127 F C 0.499 176.397 175.800 0.163 0.000 1.458 127 F CA -0.667 57.353 58.000 0.033 0.000 1.117 127 F CB 0.743 39.726 39.000 -0.027 0.000 1.383 127 F HN -0.004 nan 8.300 nan 0.000 0.571 128 Q N -0.214 119.697 119.800 0.185 0.000 2.317 128 Q HA 0.572 4.909 4.340 -0.004 0.000 0.229 128 Q C 1.283 177.291 176.000 0.014 0.000 0.984 128 Q CA -0.196 55.663 55.803 0.095 0.000 0.911 128 Q CB 0.619 29.330 28.738 -0.045 0.000 1.217 128 Q HN 1.225 nan 8.270 nan 0.000 0.501 129 G N -1.276 107.439 108.800 -0.142 0.000 2.153 129 G HA2 -0.147 3.810 3.960 -0.004 0.000 0.252 129 G HA3 -0.147 3.810 3.960 -0.004 0.000 0.252 129 G C 0.134 175.050 174.900 0.027 0.000 0.994 129 G CA 0.270 45.319 45.100 -0.084 0.000 0.698 129 G HN 1.465 nan 8.290 nan 0.000 0.521 130 V N 2.418 122.441 119.914 0.182 0.000 2.353 130 V HA 0.555 4.672 4.120 -0.004 0.000 0.264 130 V C 0.912 177.141 176.094 0.225 0.000 1.049 130 V CA 0.188 62.598 62.300 0.183 0.000 0.896 130 V CB 0.417 32.377 31.823 0.228 0.000 1.025 130 V HN 0.703 nan 8.190 nan 0.000 0.475 131 R N 4.890 125.444 120.500 0.090 0.000 2.939 131 R HA 0.739 5.076 4.340 -0.004 0.000 0.254 131 R C -1.438 174.696 176.300 -0.278 0.000 1.123 131 R CA -1.058 55.082 56.100 0.066 0.000 1.020 131 R CB 1.330 31.724 30.300 0.158 0.000 1.206 131 R HN 0.307 nan 8.270 nan 0.000 0.491 132 L N 2.016 122.763 121.223 -0.792 0.000 2.309 132 L HA 0.356 4.693 4.340 -0.004 0.000 0.282 132 L C -0.307 176.171 176.870 -0.653 0.000 1.036 132 L CA -0.997 53.290 54.840 -0.921 0.000 0.806 132 L CB 1.348 42.442 42.059 -1.608 0.000 1.220 132 L HN 0.524 nan 8.230 nan 0.000 0.429 133 L N 3.134 124.013 121.223 -0.574 0.000 2.417 133 L HA 0.349 4.686 4.340 -0.004 0.000 0.268 133 L C 0.965 177.516 176.870 -0.532 0.000 1.158 133 L CA 0.247 54.651 54.840 -0.726 0.000 0.819 133 L CB 0.520 42.057 42.059 -0.870 0.000 1.112 133 L HN 0.733 nan 8.230 nan 0.000 0.458 134 R N 3.456 123.658 120.500 -0.498 0.000 2.280 134 R HA 0.512 4.850 4.340 -0.004 0.000 0.326 134 R C -0.197 176.012 176.300 -0.151 0.000 1.080 134 R CA -0.570 55.399 56.100 -0.218 0.000 1.002 134 R CB -0.462 29.784 30.300 -0.090 0.000 1.136 134 R HN 0.737 nan 8.270 nan 0.000 0.509 135 Q N 0.573 120.316 119.800 -0.096 0.000 2.193 135 Q HA 0.260 4.597 4.340 -0.004 0.000 0.246 135 Q C -0.834 175.186 176.000 0.032 0.000 0.959 135 Q CA -0.917 54.899 55.803 0.022 0.000 0.904 135 Q CB 1.502 30.247 28.738 0.010 0.000 1.238 135 Q HN 0.779 nan 8.270 nan 0.000 0.469 136 D N 0.677 121.104 120.400 0.044 0.000 2.390 136 D HA 0.051 4.689 4.640 -0.004 0.000 0.249 136 D C -1.854 174.429 176.300 -0.028 0.000 1.144 136 D CA -1.503 52.504 54.000 0.012 0.000 0.880 136 D CB 1.093 41.898 40.800 0.008 0.000 1.182 136 D HN 0.119 nan 8.370 nan 0.000 0.451 137 P HA -0.190 nan 4.420 nan 0.000 0.215 137 P C 1.348 178.628 177.300 -0.032 0.000 1.157 137 P CA 0.806 63.891 63.100 -0.026 0.000 0.874 137 P CB 0.136 31.824 31.700 -0.021 0.000 0.790 138 I N -0.321 120.251 120.570 0.003 0.000 2.142 138 I HA -0.212 3.956 4.170 -0.004 0.000 0.240 138 I C 2.428 178.465 176.117 -0.133 0.000 1.078 138 I CA 1.694 63.045 61.300 0.085 0.000 1.343 138 I CB -1.561 36.554 38.000 0.193 0.000 1.046 138 I HN 0.121 nan 8.210 nan 0.000 0.405 139 E N 0.206 120.098 120.200 -0.514 0.000 2.085 139 E HA -0.273 4.075 4.350 -0.004 0.000 0.194 139 E C 2.527 178.773 176.600 -0.590 0.000 0.994 139 E CA 1.898 57.521 56.400 -1.295 0.000 0.801 139 E CB -0.148 29.012 29.700 -0.899 0.000 0.743 139 E HN 0.473 nan 8.360 nan 0.000 0.453 140 C N 0.143 119.291 119.300 -0.254 0.000 2.432 140 C HA -0.127 4.330 4.460 -0.004 0.000 0.277 140 C C 2.657 177.651 174.990 0.007 0.000 1.249 140 C CA 1.008 59.984 59.018 -0.070 0.000 1.725 140 C CB -1.217 26.557 27.740 0.057 0.000 2.028 140 C HN 0.668 nan 8.230 nan 0.000 0.477 141 L N 0.216 121.400 121.223 -0.065 0.000 1.989 141 L HA -0.077 4.260 4.340 -0.004 0.000 0.211 141 L C 2.051 178.779 176.870 -0.237 0.000 1.071 141 L CA 2.357 57.096 54.840 -0.168 0.000 0.749 141 L CB -1.180 40.669 42.059 -0.351 0.000 0.890 141 L HN 0.377 nan 8.230 nan 0.000 0.431 142 F N -0.876 119.114 119.950 0.065 0.000 2.325 142 F HA -0.075 4.449 4.527 -0.005 0.000 0.299 142 F C 2.505 178.373 175.800 0.113 0.000 1.090 142 F CA 1.125 59.218 58.000 0.154 0.000 1.392 142 F CB -0.593 38.604 39.000 0.328 0.000 1.053 142 F HN 0.040 nan 8.300 nan 0.000 0.521 143 S N -0.142 115.638 115.700 0.134 0.000 2.355 143 S HA -0.140 4.328 4.470 -0.004 0.000 0.222 143 S C 1.796 176.275 174.600 -0.202 0.000 1.031 143 S CA 1.154 59.312 58.200 -0.071 0.000 0.993 143 S CB -0.610 62.488 63.200 -0.171 0.000 0.859 143 S HN 0.303 nan 8.310 nan 0.000 0.453 144 F N 1.072 121.061 119.950 0.066 0.000 2.502 144 F HA 0.141 4.665 4.527 -0.005 0.000 0.298 144 F C 1.924 177.735 175.800 0.018 0.000 1.111 144 F CA 0.295 58.323 58.000 0.047 0.000 1.445 144 F CB -0.282 38.743 39.000 0.042 0.000 1.081 144 F HN 0.152 nan 8.300 nan 0.000 0.558 145 I N -0.983 119.680 120.570 0.154 0.000 2.315 145 I HA -0.310 3.858 4.170 -0.004 0.000 0.248 145 I C 1.930 178.136 176.117 0.149 0.000 1.117 145 I CA 0.869 62.249 61.300 0.132 0.000 1.404 145 I CB -0.351 37.721 38.000 0.119 0.000 1.071 145 I HN 0.221 nan 8.210 nan 0.000 0.419 146 C N 0.254 119.602 119.300 0.080 0.000 2.500 146 C HA -0.037 4.420 4.460 -0.004 0.000 0.273 146 C C 3.028 177.994 174.990 -0.039 0.000 1.428 146 C CA 0.940 59.955 59.018 -0.006 0.000 1.766 146 C CB -1.246 26.445 27.740 -0.082 0.000 1.817 146 C HN 0.621 nan 8.230 nan 0.000 0.543 147 S N 1.314 117.028 115.700 0.023 0.000 2.461 147 S HA -0.041 4.426 4.470 -0.004 0.000 0.228 147 S C 0.948 175.638 174.600 0.151 0.000 1.005 147 S CA 0.638 58.890 58.200 0.088 0.000 0.942 147 S CB -0.628 62.753 63.200 0.303 0.000 0.776 147 S HN 0.672 nan 8.310 nan 0.000 0.514 148 S N 2.332 118.128 115.700 0.161 0.000 2.552 148 S HA 0.130 4.597 4.470 -0.004 0.000 0.289 148 S C 0.357 175.067 174.600 0.183 0.000 1.304 148 S CA 0.000 58.309 58.200 0.182 0.000 1.063 148 S CB -0.500 62.828 63.200 0.214 0.000 0.848 148 S HN 0.703 nan 8.310 nan 0.000 0.499 149 N N 1.456 120.264 118.700 0.181 0.000 2.725 149 N HA -0.275 4.462 4.740 -0.004 0.000 0.251 149 N C -0.602 174.991 175.510 0.139 0.000 1.031 149 N CA 0.800 53.955 53.050 0.174 0.000 0.720 149 N CB -1.320 37.319 38.487 0.253 0.000 0.930 149 N HN 0.927 nan 8.380 nan 0.000 0.543 150 N N -0.514 118.263 118.700 0.129 0.000 2.825 150 N HA 0.231 4.968 4.740 -0.004 0.000 0.253 150 N C -1.887 173.704 175.510 0.135 0.000 1.426 150 N CA -0.875 52.234 53.050 0.099 0.000 0.851 150 N CB 0.906 39.425 38.487 0.052 0.000 1.470 150 N HN 0.323 nan 8.380 nan 0.000 0.517 151 N N 1.559 120.332 118.700 0.121 0.000 2.430 151 N HA 0.275 5.012 4.740 -0.004 0.000 0.298 151 N C 0.910 176.530 175.510 0.185 0.000 1.130 151 N CA -0.503 52.644 53.050 0.163 0.000 0.894 151 N CB 1.801 40.368 38.487 0.133 0.000 1.209 151 N HN 0.558 nan 8.380 nan 0.000 0.503 152 I N 0.764 121.492 120.570 0.263 0.000 2.185 152 I HA -0.360 3.808 4.170 -0.004 0.000 0.246 152 I C 2.426 178.708 176.117 0.275 0.000 1.088 152 I CA 1.959 63.474 61.300 0.358 0.000 1.347 152 I CB -0.433 37.780 38.000 0.354 0.000 1.041 152 I HN 0.752 nan 8.210 nan 0.000 0.415 153 A N 0.763 123.698 122.820 0.192 0.000 1.858 153 A HA -0.266 4.051 4.320 -0.004 0.000 0.216 153 A C 2.442 180.092 177.584 0.110 0.000 1.190 153 A CA 2.010 54.137 52.037 0.150 0.000 0.617 153 A CB -0.685 18.384 19.000 0.116 0.000 0.827 153 A HN 0.377 nan 8.150 nan 0.000 0.443 154 R N -0.279 120.269 120.500 0.080 0.000 2.073 154 R HA -0.083 4.254 4.340 -0.004 0.000 0.234 154 R C 1.991 178.291 176.300 -0.001 0.000 1.134 154 R CA 1.741 57.862 56.100 0.035 0.000 0.952 154 R CB -0.472 29.843 30.300 0.025 0.000 0.850 154 R HN 0.534 nan 8.270 nan 0.000 0.433 155 I N 0.441 120.998 120.570 -0.021 0.000 2.151 155 I HA -0.318 3.850 4.170 -0.004 0.000 0.243 155 I C 2.143 178.163 176.117 -0.162 0.000 1.080 155 I CA 1.872 63.064 61.300 -0.180 0.000 1.339 155 I CB -0.493 37.275 38.000 -0.386 0.000 1.039 155 I HN 0.279 nan 8.210 nan 0.000 0.409 156 T N 0.406 114.985 114.554 0.043 0.000 2.720 156 T HA -0.153 4.194 4.350 -0.004 0.000 0.268 156 T C 1.886 176.628 174.700 0.070 0.000 1.037 156 T CA 1.552 63.748 62.100 0.160 0.000 1.144 156 T CB -0.752 68.277 68.868 0.268 0.000 0.864 156 T HN 0.625 nan 8.240 nan 0.000 0.444 157 G N 0.950 109.773 108.800 0.038 0.000 2.404 157 G HA2 -0.170 3.788 3.960 -0.004 0.000 0.215 157 G HA3 -0.170 3.788 3.960 -0.004 0.000 0.215 157 G C 1.569 176.454 174.900 -0.025 0.000 1.174 157 G CA 0.687 45.793 45.100 0.010 0.000 0.780 157 G HN 0.391 nan 8.290 nan 0.000 0.537 158 M N 0.011 119.583 119.600 -0.047 0.000 2.082 158 M HA -0.118 4.359 4.480 -0.004 0.000 0.258 158 M C 2.685 178.941 176.300 -0.073 0.000 1.069 158 M CA 1.214 56.471 55.300 -0.070 0.000 1.102 158 M CB -0.388 32.157 32.600 -0.092 0.000 1.336 158 M HN 0.116 nan 8.290 nan 0.000 0.404 159 V N 0.090 119.964 119.914 -0.067 0.000 2.407 159 V HA -0.256 3.861 4.120 -0.004 0.000 0.248 159 V C 2.027 178.099 176.094 -0.037 0.000 1.055 159 V CA 1.913 64.196 62.300 -0.028 0.000 1.049 159 V CB -0.746 31.099 31.823 0.037 0.000 0.662 159 V HN 0.484 nan 8.190 nan 0.000 0.455 160 E N -0.141 120.045 120.200 -0.022 0.000 2.051 160 E HA -0.195 4.152 4.350 -0.004 0.000 0.192 160 E C 2.511 179.043 176.600 -0.114 0.000 0.991 160 E CA 1.127 57.498 56.400 -0.047 0.000 0.799 160 E CB -0.170 29.515 29.700 -0.026 0.000 0.748 160 E HN 0.524 nan 8.360 nan 0.000 0.449 161 R N 0.344 120.780 120.500 -0.108 0.000 2.096 161 R HA -0.135 4.202 4.340 -0.004 0.000 0.235 161 R C 2.533 178.726 176.300 -0.179 0.000 1.127 161 R CA 0.824 56.840 56.100 -0.139 0.000 0.968 161 R CB -0.388 29.852 30.300 -0.100 0.000 0.861 161 R HN 0.150 nan 8.270 nan 0.000 0.440 162 L N 0.530 121.662 121.223 -0.153 0.000 2.017 162 L HA -0.177 4.161 4.340 -0.004 0.000 0.208 162 L C 2.093 178.840 176.870 -0.206 0.000 1.073 162 L CA 1.758 56.510 54.840 -0.147 0.000 0.745 162 L CB -0.459 41.489 42.059 -0.185 0.000 0.894 162 L HN 0.132 nan 8.230 nan 0.000 0.432 163 C N -0.501 118.632 119.300 -0.278 0.000 2.440 163 C HA -0.099 4.358 4.460 -0.004 0.000 0.278 163 C C 3.196 177.943 174.990 -0.405 0.000 1.295 163 C CA 1.081 59.919 59.018 -0.300 0.000 1.738 163 C CB -1.386 26.238 27.740 -0.193 0.000 1.987 163 C HN 0.744 nan 8.230 nan 0.000 0.492 164 Q N 0.306 119.791 119.800 -0.525 0.000 2.079 164 Q HA 0.014 4.351 4.340 -0.004 0.000 0.200 164 Q C 2.208 177.774 176.000 -0.723 0.000 0.974 164 Q CA 2.023 57.249 55.803 -0.963 0.000 0.840 164 Q CB -0.877 27.538 28.738 -0.538 0.000 0.898 164 Q HN 0.766 nan 8.270 nan 0.000 0.430 165 A N -1.273 121.238 122.820 -0.515 0.000 1.970 165 A HA 0.298 4.615 4.320 -0.004 0.000 0.216 165 A C 1.652 178.719 177.584 -0.862 0.000 1.170 165 A CA 1.373 53.009 52.037 -0.668 0.000 0.645 165 A CB -0.043 18.431 19.000 -0.875 0.000 0.816 165 A HN 0.623 nan 8.150 nan 0.000 0.447 166 F N -1.176 118.609 119.950 -0.276 0.000 2.746 166 F HA 0.338 4.862 4.527 -0.005 0.000 0.320 166 F C 1.321 177.028 175.800 -0.155 0.000 1.097 166 F CA -0.148 57.731 58.000 -0.202 0.000 1.195 166 F CB 0.365 39.220 39.000 -0.242 0.000 1.056 166 F HN 0.210 nan 8.300 nan 0.000 0.562 167 G N 0.660 109.445 108.800 -0.025 0.000 2.437 167 G HA2 0.523 4.481 3.960 -0.004 0.000 0.319 167 G HA3 0.523 4.481 3.960 -0.004 0.000 0.319 167 G C -2.795 172.206 174.900 0.168 0.000 1.158 167 G CA -1.644 43.483 45.100 0.044 0.000 0.899 167 G HN -0.240 nan 8.290 nan 0.000 0.502 168 P HA 0.134 nan 4.420 nan 0.000 0.268 168 P C -0.065 177.249 177.300 0.025 0.000 1.204 168 P CA -0.246 62.903 63.100 0.083 0.000 0.768 168 P CB 0.601 32.333 31.700 0.053 0.000 0.842 169 R N 3.624 124.073 120.500 -0.086 0.000 2.389 169 R HA 0.206 4.544 4.340 -0.004 0.000 0.295 169 R C 0.398 176.565 176.300 -0.221 0.000 1.075 169 R CA -0.088 55.779 56.100 -0.389 0.000 1.005 169 R CB 0.038 30.168 30.300 -0.283 0.000 0.987 169 R HN 0.504 nan 8.270 nan 0.000 0.452 170 L N 4.438 125.524 121.223 -0.228 0.000 2.737 170 L HA 0.334 4.671 4.340 -0.004 0.000 0.182 170 L C 0.393 177.204 176.870 -0.099 0.000 1.361 170 L CA -0.120 54.657 54.840 -0.106 0.000 0.955 170 L CB -0.140 41.890 42.059 -0.048 0.000 1.267 170 L HN 0.616 nan 8.230 nan 0.000 0.572 171 I N -3.234 117.290 120.570 -0.076 0.000 3.174 171 I HA 0.459 4.626 4.170 -0.004 0.000 0.313 171 I C -0.740 175.358 176.117 -0.033 0.000 1.155 171 I CA -0.630 60.623 61.300 -0.078 0.000 0.977 171 I CB 1.777 39.712 38.000 -0.108 0.000 1.248 171 I HN 0.133 nan 8.210 nan 0.000 0.453 172 Q N 2.251 122.013 119.800 -0.063 0.000 2.337 172 Q HA 0.754 5.092 4.340 -0.004 0.000 0.266 172 Q C -2.034 173.899 176.000 -0.112 0.000 1.023 172 Q CA -0.777 54.995 55.803 -0.051 0.000 0.829 172 Q CB 1.994 30.697 28.738 -0.058 0.000 1.306 172 Q HN 0.820 nan 8.270 nan 0.000 0.449 173 L N 4.297 125.438 121.223 -0.136 0.000 2.409 173 L HA 0.404 4.742 4.340 -0.004 0.000 0.272 173 L C -0.231 176.560 176.870 -0.131 0.000 0.980 173 L CA -0.721 53.935 54.840 -0.307 0.000 0.826 173 L CB 1.725 43.264 42.059 -0.866 0.000 1.268 173 L HN 0.892 nan 8.230 nan 0.000 0.407 174 D N 1.774 122.146 120.400 -0.046 0.000 3.685 174 D HA -0.265 4.372 4.640 -0.004 0.000 0.152 174 D C 0.298 176.611 176.300 0.022 0.000 0.966 174 D CA 2.111 56.137 54.000 0.043 0.000 1.085 174 D CB -0.205 40.691 40.800 0.160 0.000 0.521 174 D HN 0.944 nan 8.370 nan 0.000 0.543 175 D N 0.653 121.077 120.400 0.040 0.000 2.388 175 D HA 0.228 4.865 4.640 -0.004 0.000 0.221 175 D C 0.163 176.455 176.300 -0.012 0.000 1.133 175 D CA -0.040 53.964 54.000 0.007 0.000 0.831 175 D CB -0.010 40.792 40.800 0.005 0.000 0.962 175 D HN 0.130 nan 8.370 nan 0.000 0.502 176 V N 0.724 120.634 119.914 -0.007 0.000 2.370 176 V HA 0.351 4.468 4.120 -0.004 0.000 0.279 176 V C 0.224 176.211 176.094 -0.178 0.000 1.029 176 V CA -0.500 61.734 62.300 -0.111 0.000 0.870 176 V CB 1.555 33.312 31.823 -0.109 0.000 0.984 176 V HN 0.042 nan 8.190 nan 0.000 0.451 177 T N 5.348 119.790 114.554 -0.186 0.000 2.743 177 T HA 0.502 4.849 4.350 -0.004 0.000 0.292 177 T C -0.554 174.026 174.700 -0.200 0.000 0.972 177 T CA -0.100 61.919 62.100 -0.134 0.000 0.967 177 T CB 0.146 68.985 68.868 -0.048 0.000 0.926 177 T HN 0.399 nan 8.240 nan 0.000 0.459 178 Y N 2.411 122.643 120.300 -0.113 0.000 2.309 178 Y HA 0.374 4.922 4.550 -0.004 0.000 0.327 178 Y C 0.891 176.680 175.900 -0.183 0.000 1.172 178 Y CA -0.147 57.907 58.100 -0.078 0.000 1.280 178 Y CB 0.632 39.027 38.460 -0.110 0.000 1.234 178 Y HN 0.651 nan 8.280 nan 0.000 0.512 179 H N -0.043 119.063 119.070 0.060 0.000 2.690 179 H HA 0.517 5.070 4.556 -0.004 0.000 0.368 179 H C 0.274 175.631 175.328 0.049 0.000 1.150 179 H CA -0.612 55.449 56.048 0.022 0.000 1.174 179 H CB 1.537 31.275 29.762 -0.041 0.000 1.684 179 H HN 0.847 nan 8.280 nan 0.000 0.538 180 G N 0.889 109.780 108.800 0.153 0.000 2.599 180 G HA2 0.223 4.181 3.960 -0.004 0.000 0.264 180 G HA3 0.223 4.181 3.960 -0.004 0.000 0.264 180 G C -0.699 174.299 174.900 0.164 0.000 1.200 180 G CA -0.408 44.781 45.100 0.148 0.000 0.896 180 G HN 0.475 nan 8.290 nan 0.000 0.536 181 F N 1.083 121.077 119.950 0.073 0.000 2.471 181 F HA 0.388 4.913 4.527 -0.004 0.000 0.353 181 F C -1.494 174.339 175.800 0.055 0.000 1.113 181 F CA -1.484 56.555 58.000 0.065 0.000 1.262 181 F CB 0.965 40.008 39.000 0.072 0.000 1.146 181 F HN 0.176 nan 8.300 nan 0.000 0.578 182 P HA 0.073 nan 4.420 nan 0.000 0.268 182 P C -1.093 176.253 177.300 0.078 0.000 1.208 182 P CA -0.216 62.826 63.100 -0.098 0.000 0.777 182 P CB 0.584 32.120 31.700 -0.274 0.000 0.875 183 S N 1.600 117.330 115.700 0.050 0.000 2.669 183 S HA 0.181 4.648 4.470 -0.004 0.000 0.270 183 S C 1.049 175.652 174.600 0.005 0.000 1.225 183 S CA -0.493 57.751 58.200 0.073 0.000 0.991 183 S CB 0.182 63.422 63.200 0.067 0.000 0.987 183 S HN 0.212 nan 8.310 nan 0.000 0.552 184 L N 1.047 122.301 121.223 0.052 0.000 2.017 184 L HA -0.035 4.303 4.340 -0.004 0.000 0.208 184 L C 2.694 179.555 176.870 -0.016 0.000 1.073 184 L CA 1.909 56.769 54.840 0.033 0.000 0.745 184 L CB -1.519 40.611 42.059 0.119 0.000 0.894 184 L HN 0.785 nan 8.230 nan 0.000 0.432 185 Q N -0.813 118.994 119.800 0.011 0.000 2.096 185 Q HA -0.161 4.176 4.340 -0.004 0.000 0.204 185 Q C 2.304 178.290 176.000 -0.023 0.000 0.982 185 Q CA 2.035 57.841 55.803 0.004 0.000 0.850 185 Q CB -0.664 28.089 28.738 0.024 0.000 0.901 185 Q HN 0.587 nan 8.270 nan 0.000 0.422 186 A N 0.050 122.852 122.820 -0.030 0.000 1.873 186 A HA -0.112 4.206 4.320 -0.004 0.000 0.215 186 A C 2.001 179.461 177.584 -0.207 0.000 1.186 186 A CA 1.140 53.157 52.037 -0.034 0.000 0.616 186 A CB -0.648 18.372 19.000 0.035 0.000 0.823 186 A HN 0.355 nan 8.150 nan 0.000 0.442 187 L N -0.959 120.074 121.223 -0.316 0.000 2.275 187 L HA -0.101 4.236 4.340 -0.004 0.000 0.215 187 L C 2.684 179.363 176.870 -0.318 0.000 1.119 187 L CA 0.814 55.357 54.840 -0.494 0.000 0.790 187 L CB -0.363 41.308 42.059 -0.646 0.000 0.919 187 L HN 0.445 nan 8.230 nan 0.000 0.443 188 A N 0.097 122.813 122.820 -0.174 0.000 2.251 188 A HA 0.240 4.558 4.320 -0.004 0.000 0.209 188 A C 1.388 178.932 177.584 -0.067 0.000 1.187 188 A CA 0.403 52.388 52.037 -0.086 0.000 0.823 188 A CB -0.638 18.343 19.000 -0.031 0.000 0.846 188 A HN 0.322 nan 8.150 nan 0.000 0.486 189 G N 0.998 109.749 108.800 -0.081 0.000 2.664 189 G HA2 0.385 4.342 3.960 -0.004 0.000 0.242 189 G HA3 0.385 4.342 3.960 -0.004 0.000 0.242 189 G C -2.297 172.597 174.900 -0.010 0.000 1.225 189 G CA -0.791 44.294 45.100 -0.024 0.000 0.849 189 G HN 0.242 nan 8.290 nan 0.000 0.581 190 P HA 0.144 nan 4.420 nan 0.000 0.271 190 P C -0.205 177.123 177.300 0.046 0.000 1.220 190 P CA 0.249 63.364 63.100 0.025 0.000 0.768 190 P CB 0.848 32.563 31.700 0.026 0.000 0.848 191 E N -0.093 120.129 120.200 0.037 0.000 3.286 191 E HA -0.159 4.188 4.350 -0.004 0.000 0.292 191 E C 0.903 177.563 176.600 0.100 0.000 0.928 191 E CA 0.141 56.576 56.400 0.058 0.000 0.982 191 E CB -1.824 27.912 29.700 0.060 0.000 1.500 191 E HN 0.212 nan 8.360 nan 0.000 0.441 192 V N 0.362 120.300 119.914 0.041 0.000 2.358 192 V HA -0.259 3.859 4.120 -0.004 0.000 0.246 192 V C 2.416 178.502 176.094 -0.012 0.000 1.047 192 V CA 2.411 64.692 62.300 -0.031 0.000 1.035 192 V CB -0.335 31.296 31.823 -0.320 0.000 0.658 192 V HN 0.335 nan 8.190 nan 0.000 0.452 193 E N 0.389 120.578 120.200 -0.019 0.000 2.049 193 E HA -0.282 4.065 4.350 -0.004 0.000 0.198 193 E C 2.267 178.888 176.600 0.034 0.000 1.007 193 E CA 1.649 58.045 56.400 -0.007 0.000 0.809 193 E CB -0.223 29.476 29.700 -0.003 0.000 0.749 193 E HN 0.558 nan 8.360 nan 0.000 0.450 194 A N 0.320 123.175 122.820 0.058 0.000 1.908 194 A HA -0.247 4.070 4.320 -0.004 0.000 0.218 194 A C 2.020 179.683 177.584 0.132 0.000 1.181 194 A CA 1.915 53.993 52.037 0.068 0.000 0.627 194 A CB -0.973 18.057 19.000 0.050 0.000 0.818 194 A HN 0.564 nan 8.150 nan 0.000 0.445 195 H N -0.632 118.475 119.070 0.062 0.000 2.357 195 H HA -0.000 4.553 4.556 -0.004 0.000 0.301 195 H C 1.919 177.297 175.328 0.084 0.000 1.082 195 H CA 1.193 57.297 56.048 0.093 0.000 1.342 195 H CB -0.069 29.822 29.762 0.216 0.000 1.389 195 H HN 0.406 nan 8.280 nan 0.000 0.511 196 L N 0.193 121.508 121.223 0.152 0.000 2.131 196 L HA -0.164 4.174 4.340 -0.004 0.000 0.210 196 L C 2.688 179.569 176.870 0.018 0.000 1.092 196 L CA 1.024 55.879 54.840 0.025 0.000 0.759 196 L CB -0.273 41.759 42.059 -0.045 0.000 0.903 196 L HN 0.300 nan 8.230 nan 0.000 0.435 197 R N 0.086 120.605 120.500 0.033 0.000 2.092 197 R HA -0.126 4.211 4.340 -0.004 0.000 0.231 197 R C 2.182 178.497 176.300 0.026 0.000 1.119 197 R CA 1.015 57.121 56.100 0.011 0.000 0.970 197 R CB -0.116 30.190 30.300 0.011 0.000 0.864 197 R HN 0.296 nan 8.270 nan 0.000 0.440 198 K N 0.476 120.915 120.400 0.065 0.000 2.365 198 K HA -0.024 4.293 4.320 -0.004 0.000 0.199 198 K C 1.506 178.139 176.600 0.054 0.000 1.045 198 K CA 0.702 57.026 56.287 0.061 0.000 0.962 198 K CB 0.157 32.706 32.500 0.082 0.000 0.759 198 K HN 0.198 nan 8.250 nan 0.000 0.469 199 L N -0.318 120.935 121.223 0.050 0.000 2.592 199 L HA 0.114 4.452 4.340 -0.004 0.000 0.227 199 L C 0.906 177.764 176.870 -0.020 0.000 1.127 199 L CA 0.172 55.015 54.840 0.005 0.000 0.884 199 L CB 0.184 42.223 42.059 -0.032 0.000 1.065 199 L HN 0.351 nan 8.230 nan 0.000 0.457 200 G N 0.068 108.857 108.800 -0.019 0.000 2.136 200 G HA2 -0.257 3.700 3.960 -0.004 0.000 0.242 200 G HA3 -0.257 3.700 3.960 -0.004 0.000 0.242 200 G C 0.735 175.596 174.900 -0.065 0.000 0.989 200 G CA 0.021 45.100 45.100 -0.035 0.000 0.682 200 G HN 0.269 nan 8.290 nan 0.000 0.522 201 L N 0.190 121.366 121.223 -0.078 0.000 2.551 201 L HA 0.233 4.570 4.340 -0.004 0.000 0.228 201 L C 2.211 178.964 176.870 -0.195 0.000 1.153 201 L CA 1.076 55.842 54.840 -0.123 0.000 0.851 201 L CB -1.251 40.743 42.059 -0.107 0.000 0.959 201 L HN 1.108 nan 8.230 nan 0.000 0.451 202 G N 1.031 109.742 108.800 -0.149 0.000 2.564 202 G HA2 -0.419 3.538 3.960 -0.004 0.000 0.273 202 G HA3 -0.419 3.538 3.960 -0.004 0.000 0.273 202 G C 0.426 175.207 174.900 -0.198 0.000 1.242 202 G CA 0.626 45.625 45.100 -0.168 0.000 0.951 202 G HN 0.423 nan 8.290 nan 0.000 0.564 203 Y N 0.466 120.686 120.300 -0.134 0.000 2.483 203 Y HA 0.159 4.706 4.550 -0.004 0.000 0.291 203 Y C 2.662 178.277 175.900 -0.475 0.000 1.143 203 Y CA 1.581 59.530 58.100 -0.252 0.000 1.289 203 Y CB -0.470 37.852 38.460 -0.229 0.000 0.983 203 Y HN 0.437 nan 8.280 nan 0.000 0.556 204 R N 0.781 120.914 120.500 -0.612 0.000 2.276 204 R HA 0.116 4.454 4.340 -0.004 0.000 0.203 204 R C 2.393 178.586 176.300 -0.178 0.000 1.017 204 R CA 0.574 56.432 56.100 -0.404 0.000 1.010 204 R CB -0.265 29.912 30.300 -0.206 0.000 0.900 204 R HN 0.509 nan 8.270 nan 0.000 0.469 205 A N 1.626 124.341 122.820 -0.174 0.000 1.908 205 A HA -0.222 4.095 4.320 -0.004 0.000 0.218 205 A C 2.141 179.696 177.584 -0.047 0.000 1.181 205 A CA 1.436 53.421 52.037 -0.086 0.000 0.627 205 A CB -0.424 18.532 19.000 -0.072 0.000 0.818 205 A HN 0.247 nan 8.150 nan 0.000 0.445 206 R N -1.987 118.465 120.500 -0.080 0.000 2.092 206 R HA -0.142 4.195 4.340 -0.004 0.000 0.231 206 R C 1.858 178.237 176.300 0.130 0.000 1.119 206 R CA 1.476 57.573 56.100 -0.005 0.000 0.970 206 R CB -0.362 29.922 30.300 -0.027 0.000 0.864 206 R HN 0.552 nan 8.270 nan 0.000 0.440 207 Y N 0.115 120.471 120.300 0.093 0.000 2.165 207 Y HA -0.183 4.364 4.550 -0.004 0.000 0.286 207 Y C 2.359 178.345 175.900 0.144 0.000 1.155 207 Y CA 0.669 58.833 58.100 0.108 0.000 1.164 207 Y CB -0.883 37.647 38.460 0.116 0.000 0.978 207 Y HN -0.123 nan 8.280 nan 0.000 0.513 208 V N -0.842 119.255 119.914 0.305 0.000 2.261 208 V HA -0.290 3.827 4.120 -0.004 0.000 0.246 208 V C 2.592 178.808 176.094 0.203 0.000 1.047 208 V CA 2.110 64.603 62.300 0.322 0.000 1.015 208 V CB -1.139 30.761 31.823 0.128 0.000 0.642 208 V HN 0.444 nan 8.190 nan 0.000 0.446 209 S N -0.052 115.685 115.700 0.062 0.000 2.353 209 S HA -0.211 4.256 4.470 -0.004 0.000 0.222 209 S C 2.141 176.786 174.600 0.075 0.000 1.035 209 S CA 1.836 60.039 58.200 0.005 0.000 1.025 209 S CB -0.451 62.735 63.200 -0.023 0.000 0.902 209 S HN 0.607 nan 8.310 nan 0.000 0.440 210 A N 0.600 123.490 122.820 0.116 0.000 1.908 210 A HA -0.040 4.277 4.320 -0.004 0.000 0.218 210 A C 2.461 180.121 177.584 0.126 0.000 1.181 210 A CA 2.203 54.308 52.037 0.113 0.000 0.627 210 A CB -1.175 17.908 19.000 0.138 0.000 0.818 210 A HN 0.586 nan 8.150 nan 0.000 0.445 211 S N -0.519 115.298 115.700 0.195 0.000 2.387 211 S HA 0.066 4.533 4.470 -0.004 0.000 0.226 211 S C 2.272 177.036 174.600 0.274 0.000 1.026 211 S CA 0.954 59.269 58.200 0.192 0.000 0.972 211 S CB -0.356 62.941 63.200 0.162 0.000 0.814 211 S HN 0.781 nan 8.310 nan 0.000 0.477 212 A N 1.995 125.030 122.820 0.358 0.000 1.877 212 A HA -0.096 4.221 4.320 -0.004 0.000 0.216 212 A C 2.142 179.802 177.584 0.127 0.000 1.186 212 A CA 1.249 53.453 52.037 0.278 0.000 0.620 212 A CB -0.426 18.588 19.000 0.023 0.000 0.822 212 A HN 0.400 nan 8.150 nan 0.000 0.443 213 R N -0.588 119.957 120.500 0.074 0.000 2.075 213 R HA -0.038 4.300 4.340 -0.004 0.000 0.232 213 R C 2.500 178.807 176.300 0.011 0.000 1.126 213 R CA 1.130 57.248 56.100 0.031 0.000 0.963 213 R CB -0.471 29.840 30.300 0.019 0.000 0.858 213 R HN 0.507 nan 8.270 nan 0.000 0.435 214 A N 1.259 124.085 122.820 0.010 0.000 1.908 214 A HA -0.170 4.148 4.320 -0.004 0.000 0.218 214 A C 2.136 179.648 177.584 -0.122 0.000 1.181 214 A CA 1.345 53.349 52.037 -0.055 0.000 0.627 214 A CB -0.507 18.460 19.000 -0.055 0.000 0.818 214 A HN 0.199 nan 8.150 nan 0.000 0.445 215 I N -1.317 119.217 120.570 -0.059 0.000 2.252 215 I HA -0.187 3.980 4.170 -0.004 0.000 0.245 215 I C 2.322 178.415 176.117 -0.040 0.000 1.102 215 I CA 0.828 62.080 61.300 -0.080 0.000 1.385 215 I CB -0.186 37.897 38.000 0.139 0.000 1.064 215 I HN 0.260 nan 8.210 nan 0.000 0.414 216 L N 0.388 121.620 121.223 0.014 0.000 2.131 216 L HA -0.108 4.230 4.340 -0.004 0.000 0.206 216 L C 2.035 178.897 176.870 -0.014 0.000 1.087 216 L CA 1.887 56.739 54.840 0.019 0.000 0.767 216 L CB -0.467 41.613 42.059 0.035 0.000 0.917 216 L HN 0.213 nan 8.230 nan 0.000 0.441 217 E N -1.789 118.391 120.200 -0.033 0.000 2.489 217 E HA 0.050 4.397 4.350 -0.004 0.000 0.204 217 E C 1.038 177.597 176.600 -0.067 0.000 1.006 217 E CA 0.183 56.559 56.400 -0.039 0.000 0.936 217 E CB 0.477 30.163 29.700 -0.024 0.000 1.002 217 E HN 0.512 nan 8.360 nan 0.000 0.488 218 E N -0.198 119.933 120.200 -0.116 0.000 2.500 218 E HA 0.072 4.419 4.350 -0.004 0.000 0.217 218 E C 1.305 177.757 176.600 -0.248 0.000 0.848 218 E CA 0.087 56.396 56.400 -0.151 0.000 1.217 218 E CB 0.654 30.267 29.700 -0.145 0.000 1.217 218 E HN -0.050 nan 8.360 nan 0.000 0.573 219 Q N -0.378 119.204 119.800 -0.363 0.000 2.281 219 Q HA 0.190 4.527 4.340 -0.004 0.000 0.215 219 Q C 0.987 176.765 176.000 -0.370 0.000 0.867 219 Q CA 0.794 56.215 55.803 -0.637 0.000 0.940 219 Q CB 1.844 29.714 28.738 -1.446 0.000 1.111 219 Q HN 0.372 nan 8.270 nan 0.000 0.513 220 G N -0.057 108.657 108.800 -0.144 0.000 2.168 220 G HA2 -0.025 3.933 3.960 -0.004 0.000 0.197 220 G HA3 -0.025 3.933 3.960 -0.004 0.000 0.197 220 G C 0.541 175.488 174.900 0.079 0.000 0.997 220 G CA 0.098 45.197 45.100 -0.000 0.000 0.658 220 G HN 0.742 nan 8.290 nan 0.000 0.513 221 G N -1.252 107.593 108.800 0.076 0.000 2.725 221 G HA2 0.090 4.048 3.960 -0.004 0.000 0.220 221 G HA3 0.090 4.048 3.960 -0.004 0.000 0.220 221 G C 0.747 175.774 174.900 0.212 0.000 1.357 221 G CA 0.211 45.387 45.100 0.126 0.000 0.866 221 G HN 1.578 nan 8.290 nan 0.000 0.548 222 L N 0.439 121.766 121.223 0.173 0.000 2.089 222 L HA 0.058 4.396 4.340 -0.004 0.000 0.213 222 L C 3.261 180.229 176.870 0.164 0.000 1.079 222 L CA 3.525 58.469 54.840 0.173 0.000 0.758 222 L CB -1.077 41.059 42.059 0.128 0.000 0.891 222 L HN 1.696 nan 8.230 nan 0.000 0.433 223 A N -1.311 121.599 122.820 0.150 0.000 1.940 223 A HA -0.308 4.010 4.320 -0.004 0.000 0.219 223 A C 2.121 179.796 177.584 0.152 0.000 1.176 223 A CA 1.819 53.931 52.037 0.125 0.000 0.631 223 A CB -1.504 17.563 19.000 0.112 0.000 0.814 223 A HN 0.781 nan 8.150 nan 0.000 0.446 224 W N 0.267 121.583 121.300 0.027 0.000 2.338 224 W HA -0.160 4.498 4.660 -0.003 0.000 0.304 224 W C 1.829 178.359 176.519 0.018 0.000 1.212 224 W CA 1.826 59.183 57.345 0.021 0.000 1.264 224 W CB -0.333 29.139 29.460 0.020 0.000 1.142 224 W HN 0.277 nan 8.180 nan 0.000 0.512 225 L N 0.358 121.568 121.223 -0.021 0.000 2.023 225 L HA -0.224 4.113 4.340 -0.004 0.000 0.205 225 L C 2.602 179.353 176.870 -0.199 0.000 1.073 225 L CA 1.810 56.493 54.840 -0.261 0.000 0.745 225 L CB -0.758 41.306 42.059 0.009 0.000 0.900 225 L HN 0.046 nan 8.230 nan 0.000 0.435 226 Q N -0.637 119.126 119.800 -0.062 0.000 2.297 226 Q HA -0.273 4.065 4.340 -0.004 0.000 0.208 226 Q C 2.201 178.160 176.000 -0.068 0.000 0.981 226 Q CA 1.739 57.517 55.803 -0.043 0.000 0.876 226 Q CB -0.287 28.456 28.738 0.009 0.000 0.921 226 Q HN 0.723 nan 8.270 nan 0.000 0.446 227 Q N 0.528 120.269 119.800 -0.098 0.000 2.230 227 Q HA -0.069 4.268 4.340 -0.004 0.000 0.202 227 Q C 1.943 177.863 176.000 -0.133 0.000 0.963 227 Q CA 0.949 56.697 55.803 -0.092 0.000 0.866 227 Q CB -0.470 28.224 28.738 -0.075 0.000 0.931 227 Q HN 0.238 nan 8.270 nan 0.000 0.452 228 L N 0.683 121.774 121.223 -0.220 0.000 2.353 228 L HA -0.081 4.256 4.340 -0.004 0.000 0.220 228 L C 2.428 179.233 176.870 -0.109 0.000 1.133 228 L CA 1.559 56.276 54.840 -0.204 0.000 0.798 228 L CB -0.664 41.215 42.059 -0.299 0.000 0.922 228 L HN 0.437 nan 8.230 nan 0.000 0.445 229 R N -0.478 119.971 120.500 -0.085 0.000 2.120 229 R HA -0.166 4.171 4.340 -0.004 0.000 0.234 229 R C 1.761 178.042 176.300 -0.031 0.000 1.123 229 R CA 1.190 57.262 56.100 -0.047 0.000 0.975 229 R CB -0.059 30.222 30.300 -0.032 0.000 0.866 229 R HN 0.343 nan 8.270 nan 0.000 0.446 230 E N -0.212 119.968 120.200 -0.033 0.000 2.447 230 E HA 0.072 4.419 4.350 -0.004 0.000 0.195 230 E C 0.128 176.718 176.600 -0.018 0.000 1.028 230 E CA 0.120 56.509 56.400 -0.019 0.000 0.876 230 E CB 0.503 30.195 29.700 -0.014 0.000 0.885 230 E HN 0.077 nan 8.360 nan 0.000 0.500 231 S N 0.265 115.947 115.700 -0.030 0.000 2.634 231 S HA 0.276 4.744 4.470 -0.004 0.000 0.261 231 S C 0.334 174.934 174.600 0.001 0.000 1.271 231 S CA -0.591 57.596 58.200 -0.022 0.000 0.985 231 S CB 1.044 64.216 63.200 -0.047 0.000 0.968 231 S HN 0.273 nan 8.310 nan 0.000 0.568 232 S N 0.437 116.145 115.700 0.014 0.000 2.617 232 S HA 0.207 4.674 4.470 -0.004 0.000 0.269 232 S C 0.827 175.482 174.600 0.093 0.000 1.292 232 S CA -0.491 57.736 58.200 0.046 0.000 1.010 232 S CB 0.029 63.249 63.200 0.033 0.000 0.944 232 S HN 0.696 nan 8.310 nan 0.000 0.536 233 Y N 1.927 122.214 120.300 -0.021 0.000 2.114 233 Y HA -0.162 4.385 4.550 -0.004 0.000 0.282 233 Y C 1.937 177.848 175.900 0.018 0.000 1.165 233 Y CA 2.510 60.605 58.100 -0.008 0.000 1.148 233 Y CB -1.027 37.421 38.460 -0.020 0.000 0.972 233 Y HN 0.817 nan 8.280 nan 0.000 0.504 234 E N 0.440 120.543 120.200 -0.163 0.000 2.058 234 E HA -0.178 4.169 4.350 -0.004 0.000 0.194 234 E C 2.156 178.691 176.600 -0.108 0.000 0.997 234 E CA 1.692 57.938 56.400 -0.256 0.000 0.801 234 E CB -0.293 29.316 29.700 -0.153 0.000 0.746 234 E HN 0.521 nan 8.360 nan 0.000 0.450 235 E N 0.437 120.612 120.200 -0.042 0.000 2.007 235 E HA -0.190 4.158 4.350 -0.004 0.000 0.194 235 E C 2.151 178.740 176.600 -0.019 0.000 0.999 235 E CA 1.251 57.640 56.400 -0.018 0.000 0.811 235 E CB -0.649 29.043 29.700 -0.012 0.000 0.762 235 E HN 0.258 nan 8.360 nan 0.000 0.450 236 A N 2.110 124.918 122.820 -0.020 0.000 1.884 236 A HA -0.283 4.034 4.320 -0.004 0.000 0.219 236 A C 2.199 179.765 177.584 -0.030 0.000 1.197 236 A CA 2.182 54.190 52.037 -0.048 0.000 0.637 236 A CB -1.128 17.870 19.000 -0.004 0.000 0.827 236 A HN 0.390 nan 8.150 nan 0.000 0.450 237 H N -0.003 119.022 119.070 -0.075 0.000 2.387 237 H HA -0.127 4.426 4.556 -0.005 0.000 0.299 237 H C 2.074 177.357 175.328 -0.074 0.000 1.099 237 H CA 2.089 58.085 56.048 -0.088 0.000 1.315 237 H CB -0.121 29.500 29.762 -0.235 0.000 1.380 237 H HN 0.615 nan 8.280 nan 0.000 0.513 238 K N 0.100 120.554 120.400 0.090 0.000 2.057 238 K HA -0.059 4.258 4.320 -0.004 0.000 0.206 238 K C 2.380 179.016 176.600 0.059 0.000 1.050 238 K CA 0.966 57.300 56.287 0.080 0.000 0.935 238 K CB -0.092 32.438 32.500 0.049 0.000 0.715 238 K HN 0.222 nan 8.250 nan 0.000 0.439 239 A N 1.644 124.500 122.820 0.060 0.000 1.883 239 A HA -0.164 4.154 4.320 -0.004 0.000 0.217 239 A C 2.147 179.861 177.584 0.216 0.000 1.186 239 A CA 1.496 53.640 52.037 0.179 0.000 0.624 239 A CB -0.781 18.263 19.000 0.074 0.000 0.822 239 A HN 0.337 nan 8.150 nan 0.000 0.444 240 L N -0.739 120.496 121.223 0.020 0.000 2.079 240 L HA -0.265 4.072 4.340 -0.004 0.000 0.210 240 L C 2.543 179.407 176.870 -0.010 0.000 1.081 240 L CA 1.251 56.091 54.840 0.001 0.000 0.752 240 L CB -0.700 41.266 42.059 -0.154 0.000 0.896 240 L HN 0.485 nan 8.230 nan 0.000 0.433 241 C N -0.173 119.086 119.300 -0.068 0.000 2.430 241 C HA -0.098 4.359 4.460 -0.004 0.000 0.288 241 C C 2.647 177.632 174.990 -0.008 0.000 1.448 241 C CA 0.277 59.261 59.018 -0.056 0.000 1.784 241 C CB -1.049 26.669 27.740 -0.037 0.000 1.776 241 C HN 0.440 nan 8.230 nan 0.000 0.547 242 I N 0.335 120.931 120.570 0.042 0.000 2.394 242 I HA -0.092 4.075 4.170 -0.004 0.000 0.251 242 I C 1.016 177.131 176.117 -0.003 0.000 1.136 242 I CA 0.846 62.163 61.300 0.029 0.000 1.425 242 I CB -0.197 37.838 38.000 0.057 0.000 1.079 242 I HN 0.237 nan 8.210 nan 0.000 0.425 243 L N 2.113 123.345 121.223 0.014 0.000 2.456 243 L HA 0.142 4.480 4.340 -0.004 0.000 0.272 243 L C -2.174 174.659 176.870 -0.062 0.000 1.189 243 L CA -1.776 53.055 54.840 -0.015 0.000 0.846 243 L CB -0.488 41.577 42.059 0.011 0.000 1.111 243 L HN -0.204 nan 8.230 nan 0.000 0.475 244 P HA 0.074 nan 4.420 nan 0.000 0.267 244 P C 0.707 177.822 177.300 -0.309 0.000 1.209 244 P CA 0.585 63.619 63.100 -0.110 0.000 0.763 244 P CB 0.874 32.597 31.700 0.039 0.000 0.816 245 G N 1.742 110.119 108.800 -0.704 0.000 2.176 245 G HA2 -0.201 3.757 3.960 -0.004 0.000 0.253 245 G HA3 -0.201 3.757 3.960 -0.004 0.000 0.253 245 G C -0.037 174.636 174.900 -0.380 0.000 0.979 245 G CA -0.216 44.246 45.100 -1.062 0.000 0.641 245 G HN 0.512 nan 8.290 nan 0.000 0.530 246 V N 1.586 121.356 119.914 -0.239 0.000 2.311 246 V HA 0.715 4.832 4.120 -0.004 0.000 0.275 246 V C 1.059 177.086 176.094 -0.111 0.000 1.022 246 V CA 0.097 62.315 62.300 -0.137 0.000 0.830 246 V CB 0.879 32.635 31.823 -0.112 0.000 1.012 246 V HN 0.665 nan 8.190 nan 0.000 0.452 247 G N 2.749 111.502 108.800 -0.077 0.000 2.671 247 G HA2 0.412 4.369 3.960 -0.004 0.000 0.275 247 G HA3 0.412 4.369 3.960 -0.004 0.000 0.275 247 G C 1.182 176.069 174.900 -0.022 0.000 1.368 247 G CA 0.429 45.508 45.100 -0.036 0.000 1.044 247 G HN 0.659 nan 8.290 nan 0.000 0.543 248 T N -1.565 113.028 114.554 0.065 0.000 2.759 248 T HA -0.140 4.208 4.350 -0.004 0.000 0.269 248 T C 2.018 176.828 174.700 0.182 0.000 1.042 248 T CA 1.607 63.829 62.100 0.204 0.000 1.140 248 T CB -0.117 68.890 68.868 0.232 0.000 0.864 248 T HN 0.348 nan 8.240 nan 0.000 0.455 249 K N 1.241 121.694 120.400 0.088 0.000 2.001 249 K HA 0.008 4.325 4.320 -0.004 0.000 0.208 249 K C 2.343 178.918 176.600 -0.040 0.000 1.048 249 K CA 1.290 57.605 56.287 0.046 0.000 0.932 249 K CB -0.916 31.615 32.500 0.052 0.000 0.715 249 K HN 0.366 nan 8.250 nan 0.000 0.437 250 V N 1.949 121.836 119.914 -0.046 0.000 2.332 250 V HA -0.274 3.843 4.120 -0.004 0.000 0.248 250 V C 2.639 178.648 176.094 -0.142 0.000 1.055 250 V CA 2.068 64.318 62.300 -0.082 0.000 1.038 250 V CB -0.921 30.892 31.823 -0.018 0.000 0.651 250 V HN 0.457 nan 8.190 nan 0.000 0.450 251 A N -0.420 122.300 122.820 -0.167 0.000 1.908 251 A HA -0.273 4.044 4.320 -0.004 0.000 0.218 251 A C 2.073 179.563 177.584 -0.156 0.000 1.181 251 A CA 2.064 53.932 52.037 -0.281 0.000 0.627 251 A CB -0.625 17.953 19.000 -0.704 0.000 0.818 251 A HN 0.540 nan 8.150 nan 0.000 0.445 252 D N -0.499 119.897 120.400 -0.006 0.000 2.117 252 D HA -0.126 4.511 4.640 -0.004 0.000 0.197 252 D C 2.081 178.308 176.300 -0.123 0.000 0.987 252 D CA 1.383 55.443 54.000 0.099 0.000 0.829 252 D CB -0.493 40.388 40.800 0.135 0.000 0.961 252 D HN 0.431 nan 8.370 nan 0.000 0.460 253 C N 0.572 119.693 119.300 -0.299 0.000 2.413 253 C HA -0.126 4.332 4.460 -0.004 0.000 0.276 253 C C 2.882 177.619 174.990 -0.422 0.000 1.236 253 C CA 0.214 58.875 59.018 -0.594 0.000 1.735 253 C CB -0.992 26.000 27.740 -1.245 0.000 2.031 253 C HN 0.346 nan 8.230 nan 0.000 0.474 254 I N -0.240 120.180 120.570 -0.250 0.000 2.226 254 I HA -0.229 3.938 4.170 -0.004 0.000 0.245 254 I C 2.600 178.674 176.117 -0.072 0.000 1.100 254 I CA 1.351 62.609 61.300 -0.070 0.000 1.374 254 I CB -0.569 37.405 38.000 -0.044 0.000 1.057 254 I HN 0.390 nan 8.210 nan 0.000 0.413 255 C N 0.339 119.602 119.300 -0.062 0.000 2.413 255 C HA -0.170 4.287 4.460 -0.004 0.000 0.276 255 C C 2.782 177.724 174.990 -0.080 0.000 1.236 255 C CA 0.759 59.765 59.018 -0.019 0.000 1.735 255 C CB -0.922 26.895 27.740 0.128 0.000 2.031 255 C HN 0.516 nan 8.230 nan 0.000 0.474 256 L N 0.303 121.447 121.223 -0.132 0.000 2.056 256 L HA -0.029 4.309 4.340 -0.004 0.000 0.207 256 L C 2.135 178.910 176.870 -0.159 0.000 1.078 256 L CA 2.089 56.830 54.840 -0.165 0.000 0.749 256 L CB -0.503 41.425 42.059 -0.218 0.000 0.901 256 L HN 0.307 nan 8.230 nan 0.000 0.433 257 M N -1.935 117.576 119.600 -0.149 0.000 2.465 257 M HA 0.239 4.716 4.480 -0.004 0.000 0.249 257 M C 1.415 177.674 176.300 -0.069 0.000 1.130 257 M CA 0.745 55.968 55.300 -0.127 0.000 1.067 257 M CB 0.265 32.826 32.600 -0.065 0.000 1.394 257 M HN 0.366 nan 8.290 nan 0.000 0.483 258 A N -0.424 122.371 122.820 -0.041 0.000 2.425 258 A HA 0.381 4.698 4.320 -0.004 0.000 0.201 258 A C 1.220 178.785 177.584 -0.032 0.000 1.431 258 A CA -0.164 51.857 52.037 -0.026 0.000 1.066 258 A CB 0.399 19.396 19.000 -0.006 0.000 1.318 258 A HN 0.359 nan 8.150 nan 0.000 0.534 259 L N 0.208 121.407 121.223 -0.040 0.000 2.910 259 L HA 0.232 4.570 4.340 -0.004 0.000 0.252 259 L C -0.613 176.240 176.870 -0.029 0.000 1.195 259 L CA -0.181 54.635 54.840 -0.040 0.000 1.003 259 L CB 0.055 42.084 42.059 -0.050 0.000 1.328 259 L HN 0.168 nan 8.230 nan 0.000 0.540 260 D N 1.066 121.454 120.400 -0.021 0.000 2.723 260 D HA -0.134 4.503 4.640 -0.004 0.000 0.236 260 D C -0.120 176.151 176.300 -0.049 0.000 1.138 260 D CA 0.786 54.782 54.000 -0.007 0.000 0.676 260 D CB -0.589 40.212 40.800 0.003 0.000 1.069 260 D HN 0.212 nan 8.370 nan 0.000 0.430 261 K N 0.409 120.758 120.400 -0.085 0.000 2.432 261 K HA 0.224 4.541 4.320 -0.004 0.000 0.226 261 K C -1.498 174.960 176.600 -0.237 0.000 1.057 261 K CA -1.713 54.464 56.287 -0.184 0.000 1.034 261 K CB 1.267 33.636 32.500 -0.219 0.000 1.561 261 K HN 0.070 nan 8.250 nan 0.000 0.492 262 P HA -0.185 nan 4.420 nan 0.000 0.231 262 P C 0.726 177.900 177.300 -0.209 0.000 1.158 262 P CA 1.042 64.034 63.100 -0.179 0.000 0.763 262 P CB 0.461 31.683 31.700 -0.797 0.000 0.805 263 Q N -0.597 119.007 119.800 -0.326 0.000 2.392 263 Q HA 0.158 4.495 4.340 -0.004 0.000 0.203 263 Q C 0.686 176.462 176.000 -0.374 0.000 0.917 263 Q CA 0.040 55.683 55.803 -0.266 0.000 0.939 263 Q CB -0.405 28.202 28.738 -0.219 0.000 1.063 263 Q HN 0.031 nan 8.270 nan 0.000 0.516 264 A N 1.408 123.874 122.820 -0.591 0.000 2.492 264 A HA 0.414 4.731 4.320 -0.004 0.000 0.254 264 A C -0.333 177.138 177.584 -0.188 0.000 1.091 264 A CA -0.265 51.450 52.037 -0.538 0.000 0.768 264 A CB 0.553 19.270 19.000 -0.472 0.000 1.028 264 A HN 0.154 nan 8.150 nan 0.000 0.498 265 V N 6.263 126.141 119.914 -0.060 0.000 2.325 265 V HA 0.262 4.380 4.120 -0.004 0.000 0.280 265 V C -2.430 173.652 176.094 -0.020 0.000 1.016 265 V CA -1.408 60.868 62.300 -0.040 0.000 0.818 265 V CB 1.397 33.241 31.823 0.034 0.000 1.019 265 V HN 0.774 nan 8.190 nan 0.000 0.434 266 P HA 0.157 nan 4.420 nan 0.000 0.270 266 P C -0.530 176.763 177.300 -0.013 0.000 1.242 266 P CA 0.170 63.222 63.100 -0.080 0.000 0.768 266 P CB 0.700 32.264 31.700 -0.226 0.000 0.820 267 V N 5.047 125.007 119.914 0.076 0.000 2.347 267 V HA 0.357 4.475 4.120 -0.004 0.000 0.280 267 V C 0.386 176.619 176.094 0.233 0.000 1.021 267 V CA -0.127 62.275 62.300 0.170 0.000 0.847 267 V CB 0.919 32.861 31.823 0.198 0.000 0.990 267 V HN 0.594 nan 8.190 nan 0.000 0.444 268 E N 3.565 123.940 120.200 0.293 0.000 2.390 268 E HA 0.418 4.765 4.350 -0.004 0.000 0.242 268 E C 0.668 177.477 176.600 0.350 0.000 0.907 268 E CA -0.526 56.042 56.400 0.280 0.000 0.884 268 E CB 0.748 30.590 29.700 0.236 0.000 1.788 268 E HN -0.008 nan 8.360 nan 0.000 0.427 269 V N 0.229 120.278 119.914 0.226 0.000 2.282 269 V HA -0.290 3.828 4.120 -0.004 0.000 0.249 269 V C 1.835 178.062 176.094 0.221 0.000 1.057 269 V CA 2.441 64.832 62.300 0.153 0.000 1.032 269 V CB -0.753 31.062 31.823 -0.014 0.000 0.645 269 V HN 0.637 nan 8.190 nan 0.000 0.447 270 H N -0.991 118.259 119.070 0.300 0.000 2.319 270 H HA -0.129 4.425 4.556 -0.004 0.000 0.299 270 H C 2.373 177.888 175.328 0.311 0.000 1.092 270 H CA 2.156 58.373 56.048 0.282 0.000 1.302 270 H CB -0.279 29.635 29.762 0.253 0.000 1.373 270 H HN 0.359 nan 8.280 nan 0.000 0.497 271 M N -1.087 118.781 119.600 0.447 0.000 2.229 271 M HA -0.159 4.318 4.480 -0.004 0.000 0.264 271 M C 2.151 178.633 176.300 0.302 0.000 1.063 271 M CA 0.708 56.188 55.300 0.300 0.000 1.114 271 M CB -1.243 31.467 32.600 0.184 0.000 1.387 271 M HN 0.293 nan 8.290 nan 0.000 0.420 272 W N 0.172 121.599 121.300 0.211 0.000 2.381 272 W HA -0.164 4.493 4.660 -0.004 0.000 0.301 272 W C 2.730 179.381 176.519 0.220 0.000 1.205 272 W CA 1.893 59.343 57.345 0.174 0.000 1.285 272 W CB -0.795 28.745 29.460 0.134 0.000 1.133 272 W HN 0.421 nan 8.180 nan 0.000 0.521 273 H N -0.483 118.784 119.070 0.329 0.000 2.321 273 H HA -0.182 4.371 4.556 -0.004 0.000 0.300 273 H C 2.126 177.568 175.328 0.191 0.000 1.087 273 H CA 2.006 58.183 56.048 0.215 0.000 1.319 273 H CB -0.162 29.685 29.762 0.142 0.000 1.379 273 H HN 0.061 nan 8.280 nan 0.000 0.501 274 I N 0.811 121.493 120.570 0.186 0.000 2.163 274 I HA -0.280 3.887 4.170 -0.004 0.000 0.243 274 I C 2.965 179.240 176.117 0.263 0.000 1.085 274 I CA 1.023 62.411 61.300 0.146 0.000 1.347 274 I CB -0.389 37.755 38.000 0.241 0.000 1.044 274 I HN 0.343 nan 8.210 nan 0.000 0.408 275 A N 0.126 123.111 122.820 0.276 0.000 1.883 275 A HA -0.280 4.037 4.320 -0.004 0.000 0.217 275 A C 2.257 179.937 177.584 0.160 0.000 1.186 275 A CA 1.791 53.925 52.037 0.160 0.000 0.624 275 A CB -0.659 18.166 19.000 -0.291 0.000 0.822 275 A HN 0.492 nan 8.150 nan 0.000 0.444 276 Q N -1.410 118.467 119.800 0.128 0.000 2.083 276 Q HA -0.113 4.225 4.340 -0.004 0.000 0.198 276 Q C 2.447 178.492 176.000 0.075 0.000 0.969 276 Q CA 1.366 57.227 55.803 0.096 0.000 0.838 276 Q CB -0.160 28.661 28.738 0.138 0.000 0.900 276 Q HN 0.686 nan 8.270 nan 0.000 0.436 277 R N 0.571 121.095 120.500 0.039 0.000 2.073 277 R HA -0.114 4.223 4.340 -0.004 0.000 0.229 277 R C 0.815 177.048 176.300 -0.111 0.000 1.120 277 R CA 1.523 57.598 56.100 -0.043 0.000 0.967 277 R CB 0.253 30.446 30.300 -0.178 0.000 0.862 277 R HN 0.215 nan 8.270 nan 0.000 0.436 278 D N -1.228 119.066 120.400 -0.176 0.000 2.367 278 D HA -0.021 4.616 4.640 -0.004 0.000 0.207 278 D C 0.324 176.219 176.300 -0.674 0.000 1.034 278 D CA 0.675 54.353 54.000 -0.537 0.000 0.861 278 D CB 0.468 40.672 40.800 -0.994 0.000 0.943 278 D HN 0.332 nan 8.370 nan 0.000 0.515 279 Y N -0.140 120.119 120.300 -0.069 0.000 2.563 279 Y HA 0.136 4.684 4.550 -0.005 0.000 0.250 279 Y C 0.622 176.537 175.900 0.025 0.000 1.126 279 Y CA -0.359 57.752 58.100 0.018 0.000 1.231 279 Y CB 0.538 39.064 38.460 0.111 0.000 1.288 279 Y HN -0.275 nan 8.280 nan 0.000 0.537 280 S N 0.201 115.978 115.700 0.128 0.000 3.581 280 S HA -0.269 4.198 4.470 -0.004 0.000 0.354 280 S C -0.106 174.585 174.600 0.152 0.000 1.059 280 S CA 0.582 58.857 58.200 0.126 0.000 1.060 280 S CB -1.580 61.677 63.200 0.094 0.000 0.908 280 S HN 0.618 nan 8.310 nan 0.000 0.475 281 W N 1.759 122.962 121.300 -0.161 0.000 2.202 281 W HA 0.539 5.196 4.660 -0.004 0.000 0.332 281 W C 0.354 176.652 176.519 -0.369 0.000 1.263 281 W CA 0.468 57.581 57.345 -0.387 0.000 1.223 281 W CB 0.443 29.415 29.460 -0.814 0.000 1.128 281 W HN 0.350 nan 8.180 nan 0.000 0.573 282 H N 3.877 122.119 119.070 -1.381 0.000 2.996 282 H HA 0.359 4.912 4.556 -0.005 0.000 0.368 282 H C -2.278 171.922 175.328 -1.879 0.000 1.185 282 H CA -1.839 53.485 56.048 -1.207 0.000 1.160 282 H CB 1.620 31.031 29.762 -0.584 0.000 1.820 282 H HN 0.109 nan 8.280 nan 0.000 0.547 283 P HA 0.058 nan 4.420 nan 0.000 0.271 283 P C 0.389 177.436 177.300 -0.422 0.000 1.218 283 P CA 0.051 62.699 63.100 -0.754 0.000 0.780 283 P CB 1.142 32.738 31.700 -0.173 0.000 0.901 284 T N -3.222 111.177 114.554 -0.257 0.000 3.174 284 T HA 0.021 4.368 4.350 -0.004 0.000 0.252 284 T C 1.501 176.156 174.700 -0.076 0.000 0.984 284 T CA 0.473 62.474 62.100 -0.165 0.000 1.113 284 T CB -0.931 67.844 68.868 -0.156 0.000 1.088 284 T HN 0.168 nan 8.240 nan 0.000 0.442 285 T N 2.505 117.039 114.554 -0.033 0.000 3.014 285 T HA 0.383 4.731 4.350 -0.004 0.000 0.263 285 T C 1.430 176.136 174.700 0.010 0.000 1.078 285 T CA 0.893 62.990 62.100 -0.005 0.000 1.135 285 T CB -0.692 68.184 68.868 0.015 0.000 0.895 285 T HN 0.805 nan 8.240 nan 0.000 0.480 286 S N 1.084 116.800 115.700 0.027 0.000 2.589 286 S HA 0.218 4.685 4.470 -0.004 0.000 0.265 286 S C 1.264 175.881 174.600 0.029 0.000 1.342 286 S CA -0.361 57.869 58.200 0.049 0.000 1.005 286 S CB 0.347 63.609 63.200 0.103 0.000 0.909 286 S HN 0.222 nan 8.310 nan 0.000 0.555 287 Q N 0.622 120.443 119.800 0.035 0.000 2.089 287 Q HA 0.355 4.693 4.340 -0.004 0.000 0.195 287 Q C 1.119 177.134 176.000 0.025 0.000 0.963 287 Q CA 1.112 56.928 55.803 0.022 0.000 0.834 287 Q CB -0.774 27.976 28.738 0.020 0.000 0.906 287 Q HN 0.823 nan 8.270 nan 0.000 0.452 288 A N 0.561 123.407 122.820 0.044 0.000 2.327 288 A HA 0.526 4.844 4.320 -0.004 0.000 0.255 288 A C 1.181 178.805 177.584 0.065 0.000 1.099 288 A CA 0.479 52.544 52.037 0.046 0.000 0.801 288 A CB 0.066 19.096 19.000 0.049 0.000 1.062 288 A HN 0.286 nan 8.150 nan 0.000 0.496 289 K N -0.087 120.350 120.400 0.061 0.000 2.370 289 K HA 0.454 4.771 4.320 -0.004 0.000 0.194 289 K C 0.927 177.615 176.600 0.147 0.000 1.070 289 K CA 1.136 57.474 56.287 0.086 0.000 0.998 289 K CB -0.234 32.301 32.500 0.058 0.000 0.911 289 K HN 1.424 nan 8.250 nan 0.000 0.533 290 G N 0.372 109.203 108.800 0.052 0.000 2.938 290 G HA2 0.564 4.522 3.960 -0.004 0.000 0.258 290 G HA3 0.564 4.522 3.960 -0.004 0.000 0.258 290 G C -2.918 171.784 174.900 -0.329 0.000 1.356 290 G CA -1.661 43.358 45.100 -0.135 0.000 1.052 290 G HN 0.087 nan 8.290 nan 0.000 0.550 291 P HA 0.234 nan 4.420 nan 0.000 0.265 291 P C -0.286 176.890 177.300 -0.207 0.000 1.193 291 P CA 0.297 62.966 63.100 -0.718 0.000 0.765 291 P CB 1.136 32.279 31.700 -0.928 0.000 0.823 292 S N 2.459 118.151 115.700 -0.012 0.000 2.611 292 S HA 0.424 4.891 4.470 -0.004 0.000 0.270 292 S C -2.498 172.157 174.600 0.092 0.000 1.131 292 S CA -1.107 57.110 58.200 0.029 0.000 0.826 292 S CB 1.238 64.462 63.200 0.039 0.000 1.095 292 S HN 0.127 nan 8.310 nan 0.000 0.461 293 P HA -0.097 nan 4.420 nan 0.000 0.216 293 P C 1.784 179.144 177.300 0.100 0.000 1.150 293 P CA 2.686 65.834 63.100 0.081 0.000 0.843 293 P CB -0.413 31.319 31.700 0.053 0.000 0.787 294 Q N 0.435 120.294 119.800 0.099 0.000 2.083 294 Q HA -0.116 4.221 4.340 -0.004 0.000 0.198 294 Q C 2.216 178.315 176.000 0.165 0.000 0.969 294 Q CA 2.523 58.389 55.803 0.105 0.000 0.838 294 Q CB -2.262 26.525 28.738 0.082 0.000 0.900 294 Q HN 0.513 nan 8.270 nan 0.000 0.436 295 T N -1.334 113.364 114.554 0.239 0.000 2.904 295 T HA -0.125 4.222 4.350 -0.004 0.000 0.267 295 T C 1.637 176.607 174.700 0.449 0.000 1.059 295 T CA 1.086 63.428 62.100 0.403 0.000 1.137 295 T CB -0.262 68.955 68.868 0.581 0.000 0.879 295 T HN 0.501 nan 8.240 nan 0.000 0.467 296 N N 1.573 120.510 118.700 0.394 0.000 2.142 296 N HA -0.024 4.713 4.740 -0.004 0.000 0.186 296 N C 1.764 177.377 175.510 0.172 0.000 1.023 296 N CA 1.168 54.432 53.050 0.357 0.000 0.852 296 N CB -0.310 38.353 38.487 0.293 0.000 0.998 296 N HN 0.559 nan 8.380 nan 0.000 0.424 297 K N 1.183 121.663 120.400 0.133 0.000 2.097 297 K HA -0.105 4.212 4.320 -0.004 0.000 0.205 297 K C 1.831 178.463 176.600 0.054 0.000 1.050 297 K CA 1.058 57.385 56.287 0.067 0.000 0.938 297 K CB 0.060 32.586 32.500 0.043 0.000 0.718 297 K HN 0.179 nan 8.250 nan 0.000 0.442 298 E N 0.688 120.949 120.200 0.102 0.000 2.077 298 E HA -0.185 4.162 4.350 -0.004 0.000 0.193 298 E C 2.077 178.674 176.600 -0.005 0.000 0.989 298 E CA 0.761 57.236 56.400 0.124 0.000 0.800 298 E CB -0.020 29.836 29.700 0.260 0.000 0.746 298 E HN 0.314 nan 8.360 nan 0.000 0.452 299 L N 0.154 121.236 121.223 -0.235 0.000 2.046 299 L HA -0.118 4.220 4.340 -0.004 0.000 0.208 299 L C 2.418 179.051 176.870 -0.395 0.000 1.077 299 L CA 1.542 55.890 54.840 -0.821 0.000 0.747 299 L CB -0.658 40.802 42.059 -0.997 0.000 0.896 299 L HN 0.341 nan 8.230 nan 0.000 0.432 300 G N -0.421 108.315 108.800 -0.107 0.000 2.442 300 G HA2 -0.297 3.660 3.960 -0.004 0.000 0.219 300 G HA3 -0.297 3.660 3.960 -0.004 0.000 0.219 300 G C 1.308 176.199 174.900 -0.015 0.000 1.141 300 G CA 0.719 45.833 45.100 0.024 0.000 0.763 300 G HN 0.377 nan 8.290 nan 0.000 0.554 301 N N 0.099 118.776 118.700 -0.038 0.000 2.188 301 N HA -0.081 4.656 4.740 -0.004 0.000 0.184 301 N C 1.794 177.242 175.510 -0.104 0.000 1.018 301 N CA 0.759 53.789 53.050 -0.033 0.000 0.858 301 N CB -0.432 38.058 38.487 0.005 0.000 0.989 301 N HN 0.363 nan 8.380 nan 0.000 0.426 302 F N 1.166 120.903 119.950 -0.355 0.000 2.095 302 F HA -0.107 4.418 4.527 -0.004 0.000 0.298 302 F C 1.951 177.357 175.800 -0.657 0.000 1.104 302 F CA 1.320 59.000 58.000 -0.534 0.000 1.232 302 F CB -0.688 37.769 39.000 -0.905 0.000 0.987 302 F HN -0.102 nan 8.300 nan 0.000 0.475 303 F N 0.214 119.747 119.950 -0.695 0.000 2.216 303 F HA -0.112 4.412 4.527 -0.005 0.000 0.300 303 F C 2.628 178.063 175.800 -0.608 0.000 1.085 303 F CA 1.140 58.569 58.000 -0.952 0.000 1.326 303 F CB -0.430 38.197 39.000 -0.623 0.000 1.027 303 F HN -0.161 nan 8.300 nan 0.000 0.497 304 R N -0.567 119.840 120.500 -0.155 0.000 2.092 304 R HA -0.136 4.202 4.340 -0.004 0.000 0.231 304 R C 2.527 178.755 176.300 -0.120 0.000 1.119 304 R CA 1.317 57.382 56.100 -0.058 0.000 0.970 304 R CB -0.528 29.768 30.300 -0.006 0.000 0.864 304 R HN 0.135 nan 8.270 nan 0.000 0.440 305 S N 0.699 116.264 115.700 -0.225 0.000 2.382 305 S HA -0.114 4.353 4.470 -0.004 0.000 0.228 305 S C 1.822 176.251 174.600 -0.284 0.000 1.027 305 S CA 0.923 58.998 58.200 -0.208 0.000 0.991 305 S CB -0.048 63.031 63.200 -0.201 0.000 0.823 305 S HN 0.230 nan 8.310 nan 0.000 0.469 306 L N 0.113 120.999 121.223 -0.560 0.000 2.068 306 L HA 0.174 4.512 4.340 -0.004 0.000 0.204 306 L C 1.850 178.535 176.870 -0.309 0.000 1.076 306 L CA 1.634 56.097 54.840 -0.628 0.000 0.753 306 L CB -0.582 40.723 42.059 -1.257 0.000 0.910 306 L HN 0.435 nan 8.230 nan 0.000 0.439 307 W N -0.016 121.187 121.300 -0.161 0.000 2.872 307 W HA 0.542 5.199 4.660 -0.004 0.000 0.266 307 W C 1.268 177.880 176.519 0.154 0.000 1.276 307 W CA 0.720 58.025 57.345 -0.067 0.000 1.471 307 W CB -1.218 28.064 29.460 -0.298 0.000 1.071 307 W HN 0.346 nan 8.180 nan 0.000 0.619 308 G N 0.516 109.484 108.800 0.281 0.000 2.512 308 G HA2 -0.244 3.714 3.960 -0.004 0.000 0.210 308 G HA3 -0.244 3.714 3.960 -0.004 0.000 0.210 308 G C -1.869 173.168 174.900 0.228 0.000 1.295 308 G CA -0.320 44.936 45.100 0.259 0.000 0.934 308 G HN -0.153 nan 8.290 nan 0.000 0.554 309 P HA -0.012 nan 4.420 nan 0.000 0.218 309 P C 0.711 178.060 177.300 0.080 0.000 1.146 309 P CA 1.528 64.705 63.100 0.127 0.000 0.813 309 P CB -0.083 31.709 31.700 0.153 0.000 0.778 310 Y N -1.906 118.472 120.300 0.130 0.000 2.751 310 Y HA 0.460 5.007 4.550 -0.005 0.000 0.289 310 Y C 1.840 177.887 175.900 0.245 0.000 1.110 310 Y CA -0.668 57.525 58.100 0.155 0.000 1.251 310 Y CB -0.841 37.674 38.460 0.092 0.000 1.178 310 Y HN -0.109 nan 8.280 nan 0.000 0.540 311 A N -0.005 122.963 122.820 0.246 0.000 1.978 311 A HA -0.176 4.141 4.320 -0.004 0.000 0.220 311 A C 2.534 180.144 177.584 0.043 0.000 1.170 311 A CA 2.029 54.184 52.037 0.196 0.000 0.636 311 A CB -0.994 18.145 19.000 0.232 0.000 0.810 311 A HN 0.582 nan 8.150 nan 0.000 0.448 312 G N -1.695 107.138 108.800 0.054 0.000 2.422 312 G HA2 -0.201 3.756 3.960 -0.004 0.000 0.218 312 G HA3 -0.201 3.756 3.960 -0.004 0.000 0.218 312 G C 1.278 176.160 174.900 -0.031 0.000 1.146 312 G CA 0.958 46.045 45.100 -0.022 0.000 0.769 312 G HN 0.621 nan 8.290 nan 0.000 0.547 313 W N 1.071 122.286 121.300 -0.141 0.000 2.388 313 W HA 0.222 4.880 4.660 -0.004 0.000 0.294 313 W C 2.951 179.167 176.519 -0.505 0.000 1.212 313 W CA 0.947 58.248 57.345 -0.074 0.000 1.271 313 W CB -0.649 29.040 29.460 0.382 0.000 1.126 313 W HN 0.266 nan 8.180 nan 0.000 0.535 314 A N -0.175 122.041 122.820 -1.007 0.000 1.902 314 A HA -0.253 4.064 4.320 -0.004 0.000 0.217 314 A C 2.072 178.950 177.584 -1.176 0.000 1.181 314 A CA 1.795 52.654 52.037 -1.962 0.000 0.623 314 A CB -0.977 16.094 19.000 -3.215 0.000 0.818 314 A HN 0.328 nan 8.150 nan 0.000 0.443 315 Q N 0.277 119.579 119.800 -0.830 0.000 2.096 315 Q HA -0.211 4.126 4.340 -0.004 0.000 0.204 315 Q C 2.118 177.944 176.000 -0.290 0.000 0.982 315 Q CA 2.167 57.690 55.803 -0.466 0.000 0.850 315 Q CB -0.509 28.061 28.738 -0.280 0.000 0.901 315 Q HN 0.556 nan 8.270 nan 0.000 0.422 316 A N 0.215 122.873 122.820 -0.270 0.000 1.933 316 A HA -0.113 4.204 4.320 -0.004 0.000 0.218 316 A C 2.355 179.892 177.584 -0.080 0.000 1.175 316 A CA 1.608 53.551 52.037 -0.157 0.000 0.628 316 A CB -0.615 18.266 19.000 -0.199 0.000 0.814 316 A HN 0.275 nan 8.150 nan 0.000 0.444 317 V N 0.219 120.049 119.914 -0.139 0.000 2.270 317 V HA -0.248 3.869 4.120 -0.004 0.000 0.245 317 V C 2.547 178.510 176.094 -0.218 0.000 1.043 317 V CA 1.951 64.183 62.300 -0.114 0.000 1.014 317 V CB -0.847 30.895 31.823 -0.135 0.000 0.645 317 V HN 0.572 nan 8.190 nan 0.000 0.447 318 L N -1.243 119.836 121.223 -0.240 0.000 2.093 318 L HA -0.147 4.191 4.340 -0.004 0.000 0.208 318 L C 2.431 179.217 176.870 -0.141 0.000 1.085 318 L CA 1.740 56.460 54.840 -0.200 0.000 0.755 318 L CB -0.678 41.356 42.059 -0.042 0.000 0.904 318 L HN 0.349 nan 8.230 nan 0.000 0.435 319 F N 0.724 120.548 119.950 -0.209 0.000 2.095 319 F HA -0.287 4.237 4.527 -0.004 0.000 0.298 319 F C 2.931 178.598 175.800 -0.222 0.000 1.104 319 F CA 1.854 59.739 58.000 -0.191 0.000 1.232 319 F CB -0.274 38.614 39.000 -0.185 0.000 0.987 319 F HN -0.010 nan 8.300 nan 0.000 0.475 320 S N 0.118 115.793 115.700 -0.043 0.000 2.359 320 S HA -0.216 4.252 4.470 -0.004 0.000 0.224 320 S C 2.278 176.725 174.600 -0.255 0.000 1.035 320 S CA 1.398 59.537 58.200 -0.101 0.000 1.018 320 S CB -0.886 62.317 63.200 0.006 0.000 0.876 320 S HN 0.515 nan 8.310 nan 0.000 0.448 321 A N 0.426 122.976 122.820 -0.449 0.000 1.972 321 A HA -0.079 4.238 4.320 -0.004 0.000 0.219 321 A C 1.871 179.158 177.584 -0.496 0.000 1.169 321 A CA 1.934 53.432 52.037 -0.898 0.000 0.635 321 A CB -0.940 17.232 19.000 -1.380 0.000 0.810 321 A HN 0.670 nan 8.150 nan 0.000 0.446 322 D N -0.693 119.487 120.400 -0.367 0.000 2.277 322 D HA -0.001 4.636 4.640 -0.004 0.000 0.208 322 D C 1.772 177.946 176.300 -0.210 0.000 0.962 322 D CA 0.558 54.426 54.000 -0.221 0.000 0.865 322 D CB -0.074 40.645 40.800 -0.136 0.000 0.939 322 D HN 0.445 nan 8.370 nan 0.000 0.510 323 L N -0.074 120.934 121.223 -0.359 0.000 2.044 323 L HA -0.039 4.299 4.340 -0.004 0.000 0.205 323 L C 2.548 179.377 176.870 -0.068 0.000 1.075 323 L CA 0.607 55.288 54.840 -0.265 0.000 0.747 323 L CB -0.351 41.517 42.059 -0.318 0.000 0.903 323 L HN 0.002 nan 8.230 nan 0.000 0.435 324 R N 0.523 121.005 120.500 -0.031 0.000 2.091 324 R HA -0.130 4.207 4.340 -0.004 0.000 0.238 324 R C 1.522 177.868 176.300 0.077 0.000 1.136 324 R CA 1.274 57.423 56.100 0.082 0.000 0.959 324 R CB -1.271 29.169 30.300 0.234 0.000 0.856 324 R HN 0.492 nan 8.270 nan 0.000 0.437 325 Q N 0.000 119.823 119.800 0.038 0.000 2.315 325 Q HA 0.000 4.337 4.340 -0.004 0.000 0.214 325 Q CA 0.000 55.836 55.803 0.055 0.000 1.022 325 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 325 Q HN 0.000 nan 8.270 nan 0.000 0.481