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 1n39_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 3.958 3.960 -0.004 0.000 0.244 9 G C 0.000 174.928 174.900 0.047 0.000 0.946 9 G CA 0.000 45.123 45.100 0.038 0.000 0.502 10 S N 1.109 116.829 115.700 0.034 0.000 2.603 10 S HA 0.322 4.790 4.470 -0.004 0.000 0.220 10 S C 0.247 174.869 174.600 0.038 0.000 0.967 10 S CA 0.322 58.542 58.200 0.033 0.000 0.920 10 S CB 0.136 63.346 63.200 0.016 0.000 0.773 10 S HN 0.367 nan 8.310 nan 0.000 0.529 11 E N 1.185 121.408 120.200 0.037 0.000 2.222 11 E HA 0.626 4.974 4.350 -0.004 0.000 0.267 11 E C 0.706 177.331 176.600 0.043 0.000 0.963 11 E CA -0.082 56.334 56.400 0.027 0.000 0.837 11 E CB 1.169 30.879 29.700 0.016 0.000 1.183 11 E HN 0.384 nan 8.360 nan 0.000 0.403 12 G N 1.105 109.912 108.800 0.012 0.000 2.828 12 G HA2 -0.214 3.744 3.960 -0.004 0.000 0.463 12 G HA3 -0.214 3.744 3.960 -0.004 0.000 0.463 12 G C -0.865 174.057 174.900 0.038 0.000 1.394 12 G CA -0.537 44.578 45.100 0.024 0.000 0.862 12 G HN 0.627 nan 8.290 nan 0.000 0.540 13 H N 0.667 119.786 119.070 0.082 0.000 2.848 13 H HA 0.458 5.012 4.556 -0.004 0.000 0.341 13 H C 1.508 176.979 175.328 0.239 0.000 1.060 13 H CA 0.520 56.658 56.048 0.150 0.000 1.444 13 H CB 0.478 30.321 29.762 0.135 0.000 1.446 13 H HN 0.619 nan 8.280 nan 0.000 0.583 14 R N 1.421 122.220 120.500 0.499 0.000 2.649 14 R HA 0.384 4.721 4.340 -0.004 0.000 0.270 14 R C -0.256 176.365 176.300 0.536 0.000 1.105 14 R CA -0.151 56.215 56.100 0.443 0.000 1.193 14 R CB 0.713 31.212 30.300 0.332 0.000 1.120 14 R HN 0.561 nan 8.270 nan 0.000 0.561 15 T N 0.826 115.666 114.554 0.477 0.000 2.909 15 T HA 0.141 4.488 4.350 -0.004 0.000 0.299 15 T C 0.553 175.307 174.700 0.089 0.000 1.073 15 T CA -0.700 61.480 62.100 0.132 0.000 0.999 15 T CB 1.840 70.607 68.868 -0.168 0.000 1.098 15 T HN 0.375 nan 8.240 nan 0.000 0.477 16 L N 2.946 123.963 121.223 -0.343 0.000 2.012 16 L HA -0.009 4.329 4.340 -0.004 0.000 0.210 16 L C 2.470 179.097 176.870 -0.404 0.000 1.073 16 L CA 2.654 56.912 54.840 -0.969 0.000 0.748 16 L CB -1.031 40.510 42.059 -0.863 0.000 0.891 16 L HN 0.858 nan 8.230 nan 0.000 0.431 17 A N -0.875 121.823 122.820 -0.203 0.000 1.845 17 A HA -0.245 4.072 4.320 -0.004 0.000 0.215 17 A C 2.488 180.049 177.584 -0.037 0.000 1.195 17 A CA 2.598 54.570 52.037 -0.108 0.000 0.616 17 A CB -1.386 17.568 19.000 -0.077 0.000 0.832 17 A HN 0.666 nan 8.150 nan 0.000 0.443 18 S N -0.344 115.358 115.700 0.003 0.000 2.374 18 S HA -0.147 4.321 4.470 -0.004 0.000 0.227 18 S C 1.153 175.811 174.600 0.097 0.000 1.037 18 S CA 1.935 60.168 58.200 0.054 0.000 1.024 18 S CB -1.107 62.138 63.200 0.075 0.000 0.861 18 S HN 1.113 nan 8.310 nan 0.000 0.456 19 T N -2.641 112.023 114.554 0.183 0.000 3.658 19 T HA 0.544 4.892 4.350 -0.004 0.000 0.245 19 T C -2.322 172.559 174.700 0.303 0.000 1.292 19 T CA -1.456 60.772 62.100 0.214 0.000 1.598 19 T CB 1.230 70.226 68.868 0.213 0.000 0.861 19 T HN -0.003 nan 8.240 nan 0.000 0.663 20 P HA -0.223 nan 4.420 nan 0.000 0.219 20 P C 1.864 179.287 177.300 0.206 0.000 1.161 20 P CA 1.978 65.157 63.100 0.132 0.000 0.909 20 P CB -0.093 31.630 31.700 0.038 0.000 0.793 21 A N -1.364 121.541 122.820 0.142 0.000 2.125 21 A HA -0.128 4.189 4.320 -0.004 0.000 0.219 21 A C 1.971 179.617 177.584 0.104 0.000 1.156 21 A CA 1.252 53.352 52.037 0.105 0.000 0.671 21 A CB -1.402 17.634 19.000 0.059 0.000 0.794 21 A HN 0.189 nan 8.150 nan 0.000 0.459 22 L N -2.425 118.879 121.223 0.135 0.000 2.592 22 L HA 0.117 4.455 4.340 -0.004 0.000 0.227 22 L C 0.153 176.959 176.870 -0.106 0.000 1.127 22 L CA -0.540 54.280 54.840 -0.033 0.000 0.884 22 L CB -0.039 41.924 42.059 -0.161 0.000 1.065 22 L HN 0.477 nan 8.230 nan 0.000 0.457 23 W N 0.134 121.443 121.300 0.015 0.000 2.576 23 W HA 0.650 5.307 4.660 -0.005 0.000 0.360 23 W C 0.017 176.595 176.519 0.097 0.000 1.109 23 W CA -0.431 56.956 57.345 0.069 0.000 1.237 23 W CB 1.238 30.750 29.460 0.086 0.000 1.369 23 W HN -0.246 nan 8.180 nan 0.000 0.609 24 A N 1.117 124.178 122.820 0.402 0.000 2.549 24 A HA 0.790 5.108 4.320 -0.004 0.000 0.297 24 A C -0.766 176.997 177.584 0.298 0.000 1.061 24 A CA -0.684 51.521 52.037 0.280 0.000 0.690 24 A CB 1.156 20.268 19.000 0.186 0.000 1.287 24 A HN 0.597 nan 8.150 nan 0.000 0.402 25 S N 0.363 116.174 115.700 0.185 0.000 2.664 25 S HA 0.884 5.352 4.470 -0.004 0.000 0.304 25 S C -0.587 174.012 174.600 -0.002 0.000 1.099 25 S CA -0.628 57.593 58.200 0.036 0.000 1.003 25 S CB 1.218 64.350 63.200 -0.112 0.000 1.092 25 S HN 0.643 nan 8.310 nan 0.000 0.525 26 I N 1.279 121.805 120.570 -0.073 0.000 2.478 26 I HA 0.366 4.534 4.170 -0.004 0.000 0.287 26 I C -2.797 173.260 176.117 -0.101 0.000 1.042 26 I CA -2.670 58.595 61.300 -0.058 0.000 1.067 26 I CB 2.407 40.379 38.000 -0.047 0.000 1.233 26 I HN 0.394 nan 8.210 nan 0.000 0.431 27 P HA -0.048 nan 4.420 nan 0.000 0.258 27 P C -0.779 176.463 177.300 -0.098 0.000 1.187 27 P CA 0.190 63.241 63.100 -0.082 0.000 0.767 27 P CB 0.126 31.793 31.700 -0.055 0.000 0.770 28 C N 6.988 126.216 119.300 -0.121 0.000 3.096 28 C HA 0.300 4.757 4.460 -0.004 0.000 0.391 28 C C -2.783 172.124 174.990 -0.138 0.000 1.085 28 C CA -1.728 57.210 59.018 -0.134 0.000 1.289 28 C CB 0.550 28.189 27.740 -0.168 0.000 1.685 28 C HN 0.447 nan 8.230 nan 0.000 0.515 29 P HA 0.225 nan 4.420 nan 0.000 0.272 29 P C 0.485 177.709 177.300 -0.127 0.000 1.223 29 P CA 0.151 63.184 63.100 -0.112 0.000 0.784 29 P CB 0.827 32.468 31.700 -0.098 0.000 0.923 30 R N 0.886 121.317 120.500 -0.115 0.000 2.193 30 R HA -0.086 4.251 4.340 -0.004 0.000 0.229 30 R C 2.282 178.505 176.300 -0.127 0.000 1.110 30 R CA 1.799 57.827 56.100 -0.120 0.000 0.988 30 R CB -0.505 29.737 30.300 -0.096 0.000 0.871 30 R HN 0.628 nan 8.270 nan 0.000 0.458 31 S N 0.248 115.871 115.700 -0.128 0.000 2.447 31 S HA -0.135 4.333 4.470 -0.004 0.000 0.233 31 S C 1.765 176.249 174.600 -0.192 0.000 1.006 31 S CA 1.144 59.251 58.200 -0.155 0.000 0.957 31 S CB 0.110 63.226 63.200 -0.140 0.000 0.773 31 S HN 0.217 nan 8.310 nan 0.000 0.507 32 E N 0.111 120.215 120.200 -0.160 0.000 2.340 32 E HA 0.384 4.731 4.350 -0.004 0.000 0.194 32 E C -0.185 176.337 176.600 -0.130 0.000 0.996 32 E CA 0.068 56.380 56.400 -0.147 0.000 0.869 32 E CB 0.340 29.966 29.700 -0.123 0.000 0.835 32 E HN 0.514 nan 8.360 nan 0.000 0.493 33 L N 0.069 121.198 121.223 -0.156 0.000 2.641 33 L HA 0.454 4.792 4.340 -0.004 0.000 0.261 33 L C -2.018 174.738 176.870 -0.190 0.000 0.926 33 L CA -0.396 54.332 54.840 -0.187 0.000 0.917 33 L CB 1.726 43.605 42.059 -0.299 0.000 1.361 33 L HN -0.282 nan 8.230 nan 0.000 0.417 34 R N 5.755 126.158 120.500 -0.163 0.000 2.358 34 R HA 0.419 4.756 4.340 -0.004 0.000 0.309 34 R C 0.697 176.875 176.300 -0.203 0.000 1.026 34 R CA -0.521 55.493 56.100 -0.144 0.000 0.909 34 R CB 1.369 31.621 30.300 -0.081 0.000 1.153 34 R HN 0.869 nan 8.270 nan 0.000 0.515 35 L N 1.508 122.569 121.223 -0.271 0.000 2.043 35 L HA -0.268 4.069 4.340 -0.004 0.000 0.212 35 L C 2.001 178.519 176.870 -0.586 0.000 1.075 35 L CA 1.785 56.349 54.840 -0.460 0.000 0.752 35 L CB -0.239 41.542 42.059 -0.462 0.000 0.891 35 L HN 0.595 nan 8.230 nan 0.000 0.432 36 D N 0.110 120.361 120.400 -0.248 0.000 2.309 36 D HA -0.185 4.453 4.640 -0.004 0.000 0.212 36 D C 1.874 178.124 176.300 -0.084 0.000 0.968 36 D CA 1.095 55.067 54.000 -0.046 0.000 0.882 36 D CB -0.021 40.901 40.800 0.205 0.000 0.918 36 D HN 0.425 nan 8.370 nan 0.000 0.503 37 L N -0.101 121.053 121.223 -0.115 0.000 2.515 37 L HA 0.090 4.428 4.340 -0.004 0.000 0.223 37 L C 2.313 179.124 176.870 -0.098 0.000 1.079 37 L CA -0.008 54.809 54.840 -0.038 0.000 0.857 37 L CB 0.523 42.606 42.059 0.040 0.000 1.050 37 L HN -0.101 nan 8.230 nan 0.000 0.476 38 V N -0.030 119.765 119.914 -0.198 0.000 2.436 38 V HA -0.070 4.047 4.120 -0.004 0.000 0.240 38 V C 2.198 178.124 176.094 -0.280 0.000 1.040 38 V CA 0.817 62.995 62.300 -0.204 0.000 1.052 38 V CB 0.057 31.780 31.823 -0.167 0.000 0.707 38 V HN 0.257 nan 8.190 nan 0.000 0.469 39 L N 1.140 122.079 121.223 -0.473 0.000 2.265 39 L HA -0.034 4.304 4.340 -0.004 0.000 0.215 39 L C -0.459 176.273 176.870 -0.230 0.000 1.117 39 L CA 1.255 55.805 54.840 -0.482 0.000 0.782 39 L CB -1.254 40.290 42.059 -0.858 0.000 0.914 39 L HN 0.447 nan 8.230 nan 0.000 0.441 40 P HA 0.129 nan 4.420 nan 0.000 0.291 40 P C 0.646 177.941 177.300 -0.007 0.000 1.341 40 P CA 0.223 63.340 63.100 0.027 0.000 0.999 40 P CB 0.753 32.569 31.700 0.193 0.000 1.501 41 S N 0.447 116.112 115.700 -0.059 0.000 2.803 41 S HA 0.332 4.800 4.470 -0.004 0.000 0.228 41 S C 1.572 176.175 174.600 0.005 0.000 0.953 41 S CA 0.662 58.861 58.200 -0.003 0.000 0.983 41 S CB -1.074 62.130 63.200 0.007 0.000 0.784 41 S HN 0.420 nan 8.310 nan 0.000 0.498 42 G N 1.146 109.843 108.800 -0.171 0.000 2.143 42 G HA2 -0.292 3.666 3.960 -0.004 0.000 0.248 42 G HA3 -0.292 3.666 3.960 -0.004 0.000 0.248 42 G C 0.619 175.339 174.900 -0.299 0.000 0.991 42 G CA 0.495 45.394 45.100 -0.335 0.000 0.689 42 G HN 0.517 nan 8.290 nan 0.000 0.522 43 Q N -0.500 119.152 119.800 -0.246 0.000 2.063 43 Q HA 0.270 4.608 4.340 -0.004 0.000 0.194 43 Q C 1.567 177.523 176.000 -0.073 0.000 0.974 43 Q CA 1.145 56.910 55.803 -0.063 0.000 0.827 43 Q CB 0.176 28.825 28.738 -0.148 0.000 0.902 43 Q HN 0.510 nan 8.270 nan 0.000 0.462 44 S N -1.075 114.537 115.700 -0.147 0.000 2.537 44 S HA 0.354 4.822 4.470 -0.004 0.000 0.301 44 S C -0.460 174.051 174.600 -0.148 0.000 1.092 44 S CA -0.681 57.529 58.200 0.016 0.000 1.048 44 S CB 0.574 63.957 63.200 0.306 0.000 1.053 44 S HN 0.200 nan 8.310 nan 0.000 0.501 45 F N 2.041 122.065 119.950 0.123 0.000 2.639 45 F HA 0.440 4.965 4.527 -0.004 0.000 0.302 45 F C 1.845 177.742 175.800 0.161 0.000 1.097 45 F CA -0.415 57.659 58.000 0.123 0.000 1.294 45 F CB 0.413 39.434 39.000 0.035 0.000 1.027 45 F HN 0.447 nan 8.300 nan 0.000 0.550 46 R N -1.029 119.650 120.500 0.299 0.000 2.468 46 R HA 0.106 4.444 4.340 -0.004 0.000 0.280 46 R C -0.963 175.334 176.300 -0.005 0.000 0.963 46 R CA -0.013 56.167 56.100 0.134 0.000 1.083 46 R CB 0.008 30.337 30.300 0.048 0.000 1.200 46 R HN 0.172 nan 8.270 nan 0.000 0.541 47 W N 1.277 122.751 121.300 0.290 0.000 2.551 47 W HA 0.418 5.075 4.660 -0.004 0.000 0.330 47 W C 0.435 177.227 176.519 0.454 0.000 1.063 47 W CA -0.576 57.001 57.345 0.387 0.000 1.222 47 W CB 1.048 30.741 29.460 0.389 0.000 1.349 47 W HN -0.384 nan 8.180 nan 0.000 0.536 48 R N 1.697 122.582 120.500 0.641 0.000 2.575 48 R HA 0.159 4.496 4.340 -0.004 0.000 0.293 48 R C -0.871 175.515 176.300 0.143 0.000 0.983 48 R CA -1.137 55.182 56.100 0.366 0.000 0.887 48 R CB 1.995 32.410 30.300 0.193 0.000 1.184 48 R HN 0.651 nan 8.270 nan 0.000 0.445 49 E N 3.355 123.338 120.200 -0.362 0.000 1.856 49 E HA -0.000 4.347 4.350 -0.004 0.000 0.263 49 E C 0.317 176.709 176.600 -0.346 0.000 1.137 49 E CA -0.135 55.771 56.400 -0.823 0.000 1.007 49 E CB 0.536 29.353 29.700 -1.471 0.000 1.117 49 E HN 0.271 nan 8.360 nan 0.000 0.438 50 Q N 1.028 120.709 119.800 -0.198 0.000 2.084 50 Q HA -0.024 4.314 4.340 -0.004 0.000 0.202 50 Q C 0.184 176.081 176.000 -0.171 0.000 0.978 50 Q CA 0.886 56.555 55.803 -0.223 0.000 0.844 50 Q CB 0.226 28.685 28.738 -0.466 0.000 0.898 50 Q HN 0.293 nan 8.270 nan 0.000 0.426 51 S N 0.997 116.626 115.700 -0.120 0.000 2.566 51 S HA 0.411 4.879 4.470 -0.004 0.000 0.298 51 S C -2.612 171.951 174.600 -0.062 0.000 1.083 51 S CA -1.336 56.806 58.200 -0.097 0.000 0.978 51 S CB 2.173 65.280 63.200 -0.155 0.000 1.073 51 S HN 0.008 nan 8.310 nan 0.000 0.491 52 P HA 0.067 nan 4.420 nan 0.000 0.260 52 P C 0.312 177.684 177.300 0.118 0.000 1.172 52 P CA 0.923 64.019 63.100 -0.006 0.000 0.760 52 P CB 0.191 31.894 31.700 0.005 0.000 0.773 53 A N 2.280 125.117 122.820 0.029 0.000 2.945 53 A HA -0.239 4.078 4.320 -0.004 0.000 0.263 53 A C -0.124 177.502 177.584 0.070 0.000 1.293 53 A CA 1.219 53.315 52.037 0.097 0.000 0.944 53 A CB -2.980 16.082 19.000 0.103 0.000 1.093 53 A HN 0.759 nan 8.150 nan 0.000 0.786 54 H N -2.002 117.020 119.070 -0.080 0.000 2.539 54 H HA 0.548 5.102 4.556 -0.004 0.000 0.332 54 H C -0.658 174.672 175.328 0.003 0.000 1.031 54 H CA -0.153 55.963 56.048 0.112 0.000 1.206 54 H CB 0.550 30.414 29.762 0.170 0.000 1.446 54 H HN 0.454 nan 8.280 nan 0.000 0.496 55 W N 2.339 123.863 121.300 0.373 0.000 2.475 55 W HA 0.590 5.248 4.660 -0.003 0.000 0.317 55 W C -0.286 176.624 176.519 0.652 0.000 1.046 55 W CA -0.467 57.144 57.345 0.444 0.000 1.215 55 W CB 1.458 31.122 29.460 0.340 0.000 1.335 55 W HN 0.387 nan 8.180 nan 0.000 0.471 56 S N 1.605 117.778 115.700 0.788 0.000 2.532 56 S HA 0.944 5.411 4.470 -0.004 0.000 0.301 56 S C 0.038 174.874 174.600 0.395 0.000 1.083 56 S CA -0.627 57.960 58.200 0.645 0.000 1.025 56 S CB 1.865 65.352 63.200 0.479 0.000 1.056 56 S HN 0.741 nan 8.310 nan 0.000 0.494 57 G N 0.200 108.913 108.800 -0.144 0.000 2.342 57 G HA2 0.439 4.397 3.960 -0.004 0.000 0.297 57 G HA3 0.439 4.397 3.960 -0.004 0.000 0.297 57 G C -1.914 172.613 174.900 -0.621 0.000 1.313 57 G CA -0.574 44.092 45.100 -0.723 0.000 0.830 57 G HN 0.634 nan 8.290 nan 0.000 0.506 58 V N 0.645 120.264 119.914 -0.491 0.000 2.407 58 V HA 0.707 4.824 4.120 -0.004 0.000 0.278 58 V C -0.006 175.981 176.094 -0.178 0.000 1.037 58 V CA -0.472 61.721 62.300 -0.178 0.000 0.900 58 V CB 1.131 32.936 31.823 -0.031 0.000 0.983 58 V HN 0.705 nan 8.190 nan 0.000 0.459 59 L N 4.672 125.913 121.223 0.030 0.000 2.476 59 L HA 0.712 5.050 4.340 -0.004 0.000 0.269 59 L C 0.444 177.352 176.870 0.063 0.000 0.965 59 L CA -0.362 54.399 54.840 -0.131 0.000 0.845 59 L CB 1.568 43.432 42.059 -0.325 0.000 1.259 59 L HN 0.936 nan 8.230 nan 0.000 0.403 60 A N 3.453 126.265 122.820 -0.013 0.000 2.791 60 A HA -0.204 4.113 4.320 -0.004 0.000 0.292 60 A C 0.683 178.344 177.584 0.127 0.000 1.487 60 A CA 1.106 53.191 52.037 0.079 0.000 0.760 60 A CB -1.818 17.256 19.000 0.123 0.000 1.031 60 A HN 1.059 nan 8.150 nan 0.000 0.503 61 D N -2.291 118.167 120.400 0.097 0.000 3.079 61 D HA -0.187 4.451 4.640 -0.004 0.000 0.214 61 D C 0.247 176.591 176.300 0.073 0.000 1.145 61 D CA 2.056 56.107 54.000 0.084 0.000 0.958 61 D CB -0.856 39.987 40.800 0.073 0.000 1.117 61 D HN 0.996 nan 8.370 nan 0.000 0.416 62 Q N -0.567 119.304 119.800 0.117 0.000 2.451 62 Q HA 0.594 4.932 4.340 -0.004 0.000 0.281 62 Q C -0.431 175.596 176.000 0.045 0.000 1.099 62 Q CA -0.874 54.946 55.803 0.028 0.000 0.806 62 Q CB 2.864 31.568 28.738 -0.056 0.000 1.419 62 Q HN -0.088 nan 8.270 nan 0.000 0.427 63 V N 1.181 121.024 119.914 -0.117 0.000 2.546 63 V HA 0.337 4.455 4.120 -0.004 0.000 0.284 63 V C -0.992 175.100 176.094 -0.004 0.000 1.050 63 V CA -0.109 62.092 62.300 -0.164 0.000 0.981 63 V CB 0.165 31.666 31.823 -0.537 0.000 0.990 63 V HN 0.600 nan 8.190 nan 0.000 0.474 64 W N 1.586 122.920 121.300 0.056 0.000 2.975 64 W HA 0.690 5.348 4.660 -0.004 0.000 0.342 64 W C -0.241 176.508 176.519 0.383 0.000 1.168 64 W CA -0.579 56.907 57.345 0.234 0.000 1.141 64 W CB 1.850 31.475 29.460 0.274 0.000 1.445 64 W HN 0.328 nan 8.180 nan 0.000 0.560 65 T N 3.029 117.968 114.554 0.643 0.000 2.841 65 T HA 0.625 4.973 4.350 -0.004 0.000 0.285 65 T C -1.360 173.725 174.700 0.643 0.000 0.991 65 T CA -0.530 61.961 62.100 0.650 0.000 0.966 65 T CB 0.938 70.173 68.868 0.611 0.000 0.962 65 T HN -0.035 nan 8.240 nan 0.000 0.438 66 L N 2.316 123.949 121.223 0.684 0.000 2.354 66 L HA 0.884 5.222 4.340 -0.004 0.000 0.269 66 L C 0.296 177.431 176.870 0.442 0.000 1.005 66 L CA -0.306 54.858 54.840 0.541 0.000 0.819 66 L CB 1.951 44.204 42.059 0.324 0.000 1.311 66 L HN 0.749 nan 8.230 nan 0.000 0.423 67 T N 1.871 116.592 114.554 0.280 0.000 2.840 67 T HA 0.639 4.986 4.350 -0.004 0.000 0.317 67 T C -1.842 172.884 174.700 0.043 0.000 1.401 67 T CA -0.523 61.578 62.100 0.002 0.000 1.028 67 T CB 1.559 70.076 68.868 -0.586 0.000 1.317 67 T HN 0.715 nan 8.240 nan 0.000 0.495 68 Q N 0.811 120.614 119.800 0.005 0.000 2.456 68 Q HA 0.781 5.118 4.340 -0.004 0.000 0.283 68 Q C -0.875 175.149 176.000 0.040 0.000 1.084 68 Q CA -1.002 54.816 55.803 0.023 0.000 0.801 68 Q CB 1.966 30.660 28.738 -0.074 0.000 1.434 68 Q HN 0.703 nan 8.270 nan 0.000 0.419 69 T N -2.079 112.505 114.554 0.050 0.000 2.844 69 T HA 0.324 4.671 4.350 -0.004 0.000 0.274 69 T C 0.773 175.460 174.700 -0.021 0.000 0.991 69 T CA -0.627 61.496 62.100 0.039 0.000 0.983 69 T CB 1.111 70.052 68.868 0.123 0.000 1.310 69 T HN 0.574 nan 8.240 nan 0.000 0.596 70 E N 0.807 120.994 120.200 -0.023 0.000 2.085 70 E HA -0.082 4.265 4.350 -0.004 0.000 0.194 70 E C 2.178 178.741 176.600 -0.062 0.000 0.994 70 E CA 2.041 58.415 56.400 -0.044 0.000 0.801 70 E CB -0.353 29.326 29.700 -0.036 0.000 0.743 70 E HN 0.925 nan 8.360 nan 0.000 0.453 71 E N 0.445 120.609 120.200 -0.060 0.000 2.526 71 E HA 0.070 4.418 4.350 -0.004 0.000 0.208 71 E C 0.487 177.019 176.600 -0.114 0.000 0.997 71 E CA -0.029 56.324 56.400 -0.078 0.000 0.961 71 E CB 0.396 30.061 29.700 -0.057 0.000 1.030 71 E HN -0.032 nan 8.360 nan 0.000 0.483 72 Q N -0.648 119.060 119.800 -0.154 0.000 2.397 72 Q HA 0.576 4.913 4.340 -0.004 0.000 0.275 72 Q C -1.378 174.399 176.000 -0.372 0.000 1.090 72 Q CA -0.996 54.632 55.803 -0.291 0.000 0.809 72 Q CB 2.245 30.718 28.738 -0.441 0.000 1.362 72 Q HN 0.317 nan 8.270 nan 0.000 0.431 73 L N 3.104 124.117 121.223 -0.350 0.000 2.277 73 L HA 0.339 4.676 4.340 -0.004 0.000 0.284 73 L C -0.887 175.849 176.870 -0.224 0.000 1.028 73 L CA -0.118 54.566 54.840 -0.259 0.000 0.835 73 L CB 0.352 42.271 42.059 -0.232 0.000 1.215 73 L HN 0.448 nan 8.230 nan 0.000 0.425 74 H N 4.163 123.284 119.070 0.085 0.000 2.580 74 H HA 0.448 5.002 4.556 -0.003 0.000 0.322 74 H C -0.648 174.978 175.328 0.497 0.000 1.082 74 H CA -0.376 55.827 56.048 0.259 0.000 1.383 74 H CB 1.195 31.039 29.762 0.137 0.000 1.450 74 H HN 0.655 nan 8.280 nan 0.000 0.505 75 C N 1.778 121.464 119.300 0.643 0.000 2.802 75 C HA 0.601 5.059 4.460 -0.004 0.000 0.307 75 C C 0.594 175.703 174.990 0.197 0.000 1.222 75 C CA -0.707 58.618 59.018 0.512 0.000 1.580 75 C CB 2.036 30.037 27.740 0.433 0.000 2.119 75 C HN 0.826 nan 8.230 nan 0.000 0.479 76 T N 0.939 115.424 114.554 -0.115 0.000 2.923 76 T HA 0.721 5.068 4.350 -0.004 0.000 0.311 76 T C -1.311 173.014 174.700 -0.624 0.000 1.183 76 T CA -0.216 61.479 62.100 -0.675 0.000 1.020 76 T CB 1.199 69.074 68.868 -1.655 0.000 1.165 76 T HN 0.697 nan 8.240 nan 0.000 0.482 77 V N 3.303 122.657 119.914 -0.934 0.000 2.864 77 V HA 0.667 4.784 4.120 -0.004 0.000 0.314 77 V C -1.596 173.977 176.094 -0.868 0.000 1.073 77 V CA -1.062 60.564 62.300 -1.125 0.000 0.956 77 V CB 1.624 32.638 31.823 -1.348 0.000 1.023 77 V HN 0.889 nan 8.190 nan 0.000 0.435 78 Y N 1.836 121.818 120.300 -0.529 0.000 2.376 78 Y HA 0.637 5.185 4.550 -0.004 0.000 0.326 78 Y C 0.598 176.308 175.900 -0.318 0.000 0.970 78 Y CA -0.725 57.162 58.100 -0.355 0.000 1.248 78 Y CB 1.187 39.460 38.460 -0.311 0.000 1.117 78 Y HN 0.532 nan 8.280 nan 0.000 0.476 84 Q N 1.403 121.177 119.800 -0.045 0.000 2.244 84 Q HA 0.722 5.060 4.340 -0.004 0.000 0.278 84 Q C 0.280 176.241 176.000 -0.065 0.000 1.093 84 Q CA 0.463 56.239 55.803 -0.045 0.000 0.916 84 Q CB -0.446 28.270 28.738 -0.036 0.000 1.159 84 Q HN 0.916 nan 8.270 nan 0.000 0.384 85 A N 3.185 125.963 122.820 -0.070 0.000 2.545 85 A HA 0.519 4.837 4.320 -0.004 0.000 0.253 85 A C 0.679 178.201 177.584 -0.104 0.000 1.074 85 A CA 0.656 52.631 52.037 -0.103 0.000 0.760 85 A CB -0.298 18.645 19.000 -0.095 0.000 1.005 85 A HN 2.036 nan 8.150 nan 0.000 0.506 86 S N 0.855 116.473 115.700 -0.138 0.000 2.625 86 S HA 0.868 5.336 4.470 -0.004 0.000 0.271 86 S C 0.100 174.608 174.600 -0.153 0.000 1.161 86 S CA -0.157 57.976 58.200 -0.112 0.000 0.820 86 S CB 0.976 64.129 63.200 -0.078 0.000 1.137 86 S HN 1.796 nan 8.310 nan 0.000 0.470 87 R N 0.282 120.721 120.500 -0.101 0.000 2.784 87 R HA 0.668 5.005 4.340 -0.004 0.000 0.266 87 R C -2.824 173.419 176.300 -0.094 0.000 1.044 87 R CA -1.033 55.011 56.100 -0.093 0.000 1.151 87 R CB -1.937 28.361 30.300 -0.003 0.000 1.037 87 R HN 0.720 nan 8.270 nan 0.000 0.478 88 P HA 0.107 nan 4.420 nan 0.000 0.269 88 P C -0.060 177.266 177.300 0.043 0.000 1.215 88 P CA 0.158 63.243 63.100 -0.024 0.000 0.780 88 P CB 0.748 32.543 31.700 0.159 0.000 0.898 89 T N -0.944 113.644 114.554 0.057 0.000 2.918 89 T HA 0.323 4.670 4.350 -0.004 0.000 0.283 89 T C -1.980 172.777 174.700 0.097 0.000 1.001 89 T CA -2.003 60.133 62.100 0.060 0.000 1.041 89 T CB 0.652 69.546 68.868 0.042 0.000 1.028 89 T HN 0.121 nan 8.240 nan 0.000 0.511 90 P HA -0.068 nan 4.420 nan 0.000 0.217 90 P C 0.556 177.907 177.300 0.085 0.000 1.148 90 P CA 1.125 64.270 63.100 0.076 0.000 0.828 90 P CB -0.046 31.686 31.700 0.053 0.000 0.783 91 D N -0.875 119.574 120.400 0.082 0.000 2.149 91 D HA -0.125 4.512 4.640 -0.004 0.000 0.201 91 D C 1.863 178.238 176.300 0.125 0.000 0.972 91 D CA 0.947 54.998 54.000 0.085 0.000 0.835 91 D CB -0.460 40.381 40.800 0.069 0.000 0.966 91 D HN 0.306 nan 8.370 nan 0.000 0.476 92 E N 0.362 120.665 120.200 0.172 0.000 2.047 92 E HA -0.082 4.265 4.350 -0.004 0.000 0.191 92 E C 2.176 178.972 176.600 0.325 0.000 0.987 92 E CA 0.435 57.021 56.400 0.310 0.000 0.799 92 E CB -0.115 29.800 29.700 0.357 0.000 0.752 92 E HN 0.253 nan 8.360 nan 0.000 0.449 93 L N 1.073 122.458 121.223 0.270 0.000 2.129 93 L HA -0.228 4.110 4.340 -0.004 0.000 0.212 93 L C 2.525 179.434 176.870 0.065 0.000 1.087 93 L CA 0.984 55.918 54.840 0.158 0.000 0.757 93 L CB -0.279 41.865 42.059 0.142 0.000 0.896 93 L HN 0.133 nan 8.230 nan 0.000 0.434 94 E N 0.321 120.569 120.200 0.081 0.000 2.110 94 E HA -0.199 4.149 4.350 -0.004 0.000 0.193 94 E C 2.131 178.760 176.600 0.049 0.000 0.988 94 E CA 1.398 57.834 56.400 0.060 0.000 0.804 94 E CB -0.108 29.629 29.700 0.063 0.000 0.745 94 E HN 0.403 nan 8.360 nan 0.000 0.458 95 A N -0.176 122.673 122.820 0.048 0.000 1.933 95 A HA -0.158 4.160 4.320 -0.004 0.000 0.218 95 A C 2.464 180.023 177.584 -0.042 0.000 1.175 95 A CA 1.637 53.686 52.037 0.021 0.000 0.628 95 A CB -0.681 18.351 19.000 0.053 0.000 0.814 95 A HN 0.187 nan 8.150 nan 0.000 0.444 96 V N 0.078 119.912 119.914 -0.133 0.000 2.261 96 V HA -0.275 3.843 4.120 -0.004 0.000 0.246 96 V C 2.615 178.799 176.094 0.150 0.000 1.047 96 V CA 2.211 64.457 62.300 -0.091 0.000 1.015 96 V CB -0.850 30.849 31.823 -0.207 0.000 0.642 96 V HN 0.536 nan 8.190 nan 0.000 0.446 97 R N 0.177 120.735 120.500 0.097 0.000 2.091 97 R HA -0.228 4.110 4.340 -0.004 0.000 0.238 97 R C 2.439 178.813 176.300 0.123 0.000 1.136 97 R CA 1.844 58.013 56.100 0.115 0.000 0.959 97 R CB -0.419 29.918 30.300 0.062 0.000 0.856 97 R HN 0.490 nan 8.270 nan 0.000 0.437 98 K N 0.084 120.541 120.400 0.095 0.000 2.057 98 K HA -0.208 4.110 4.320 -0.004 0.000 0.206 98 K C 2.023 178.676 176.600 0.089 0.000 1.050 98 K CA 1.293 57.631 56.287 0.086 0.000 0.935 98 K CB -0.197 32.347 32.500 0.074 0.000 0.715 98 K HN 0.100 nan 8.250 nan 0.000 0.439 99 Y N 0.212 120.459 120.300 -0.089 0.000 2.224 99 Y HA -0.137 4.410 4.550 -0.005 0.000 0.289 99 Y C 1.109 176.801 175.900 -0.346 0.000 1.146 99 Y CA 1.501 59.456 58.100 -0.242 0.000 1.182 99 Y CB -0.088 38.148 38.460 -0.373 0.000 0.983 99 Y HN 0.022 nan 8.280 nan 0.000 0.524 100 F N 0.600 120.496 119.950 -0.090 0.000 2.693 100 F HA 0.119 4.643 4.527 -0.005 0.000 0.303 100 F C 0.700 176.457 175.800 -0.072 0.000 1.097 100 F CA 0.160 58.053 58.000 -0.179 0.000 1.330 100 F CB -0.280 38.636 39.000 -0.140 0.000 1.067 100 F HN -0.049 nan 8.300 nan 0.000 0.565 101 Q N 0.461 120.329 119.800 0.114 0.000 2.434 101 Q HA -0.253 4.085 4.340 -0.004 0.000 0.299 101 Q C 1.117 177.222 176.000 0.176 0.000 1.286 101 Q CA 0.173 56.076 55.803 0.166 0.000 0.872 101 Q CB -1.956 26.952 28.738 0.283 0.000 1.193 101 Q HN 0.573 nan 8.270 nan 0.000 0.466 102 L N -0.375 120.927 121.223 0.133 0.000 2.447 102 L HA -0.174 4.164 4.340 -0.004 0.000 0.225 102 L C 1.679 178.574 176.870 0.042 0.000 1.148 102 L CA 0.917 55.804 54.840 0.079 0.000 0.808 102 L CB -0.245 41.842 42.059 0.046 0.000 0.928 102 L HN 0.285 nan 8.230 nan 0.000 0.448 103 D N -0.370 120.058 120.400 0.046 0.000 2.312 103 D HA -0.014 4.624 4.640 -0.004 0.000 0.211 103 D C 0.706 176.997 176.300 -0.015 0.000 0.964 103 D CA 0.506 54.513 54.000 0.010 0.000 0.877 103 D CB 0.278 41.086 40.800 0.014 0.000 0.924 103 D HN 0.056 nan 8.370 nan 0.000 0.515 104 V N 1.725 121.647 119.914 0.013 0.000 2.427 104 V HA 0.056 4.174 4.120 -0.004 0.000 0.268 104 V C 0.526 176.577 176.094 -0.072 0.000 1.046 104 V CA 0.006 62.267 62.300 -0.064 0.000 0.970 104 V CB 1.268 33.064 31.823 -0.044 0.000 1.001 104 V HN -0.065 nan 8.190 nan 0.000 0.476 105 T N 7.029 121.492 114.554 -0.151 0.000 2.727 105 T HA 0.154 4.501 4.350 -0.004 0.000 0.295 105 T C 0.938 175.536 174.700 -0.170 0.000 0.915 105 T CA -0.217 61.798 62.100 -0.142 0.000 1.066 105 T CB 0.927 69.702 68.868 -0.155 0.000 0.891 105 T HN 0.465 nan 8.240 nan 0.000 0.516 106 L N 4.314 125.474 121.223 -0.104 0.000 2.056 106 L HA 0.055 4.393 4.340 -0.004 0.000 0.207 106 L C 2.499 179.276 176.870 -0.154 0.000 1.078 106 L CA 1.699 56.489 54.840 -0.083 0.000 0.749 106 L CB -0.906 41.115 42.059 -0.063 0.000 0.901 106 L HN 0.753 nan 8.230 nan 0.000 0.433 107 A N -1.471 121.241 122.820 -0.180 0.000 1.978 107 A HA -0.271 4.047 4.320 -0.004 0.000 0.220 107 A C 2.236 179.770 177.584 -0.084 0.000 1.170 107 A CA 1.748 53.702 52.037 -0.139 0.000 0.636 107 A CB -0.510 18.411 19.000 -0.132 0.000 0.810 107 A HN 0.503 nan 8.150 nan 0.000 0.448 108 Q N -0.303 119.404 119.800 -0.154 0.000 2.083 108 Q HA 0.042 4.380 4.340 -0.004 0.000 0.198 108 Q C 1.901 177.742 176.000 -0.265 0.000 0.969 108 Q CA 1.363 57.056 55.803 -0.182 0.000 0.838 108 Q CB -0.357 28.242 28.738 -0.230 0.000 0.900 108 Q HN 0.683 nan 8.270 nan 0.000 0.436 109 L N -1.272 119.686 121.223 -0.442 0.000 2.072 109 L HA -0.137 4.201 4.340 -0.004 0.000 0.205 109 L C 1.902 178.190 176.870 -0.972 0.000 1.079 109 L CA 0.862 55.131 54.840 -0.951 0.000 0.752 109 L CB -0.464 40.835 42.059 -1.267 0.000 0.906 109 L HN 0.247 nan 8.230 nan 0.000 0.436 110 Y N -0.338 119.660 120.300 -0.503 0.000 2.181 110 Y HA -0.308 4.239 4.550 -0.004 0.000 0.288 110 Y C 2.820 178.731 175.900 0.018 0.000 1.146 110 Y CA 1.766 59.866 58.100 -0.000 0.000 1.164 110 Y CB -0.756 37.827 38.460 0.204 0.000 0.982 110 Y HN 0.260 nan 8.280 nan 0.000 0.515 111 H N -1.269 117.828 119.070 0.046 0.000 2.290 111 H HA -0.226 4.328 4.556 -0.003 0.000 0.298 111 H C 2.348 177.666 175.328 -0.016 0.000 1.087 111 H CA 2.500 58.563 56.048 0.025 0.000 1.291 111 H CB -0.530 29.219 29.762 -0.021 0.000 1.369 111 H HN 0.381 nan 8.280 nan 0.000 0.492 112 H N -0.387 118.514 119.070 -0.282 0.000 2.267 112 H HA -0.186 4.368 4.556 -0.003 0.000 0.297 112 H C 1.886 177.092 175.328 -0.204 0.000 1.080 112 H CA 2.357 58.212 56.048 -0.321 0.000 1.278 112 H CB -0.655 28.893 29.762 -0.356 0.000 1.365 112 H HN 0.445 nan 8.280 nan 0.000 0.489 113 W N 0.625 121.625 121.300 -0.500 0.000 2.338 113 W HA -0.041 4.618 4.660 -0.002 0.000 0.304 113 W C 2.830 179.094 176.519 -0.426 0.000 1.212 113 W CA 1.293 58.202 57.345 -0.727 0.000 1.264 113 W CB -1.386 27.195 29.460 -1.466 0.000 1.142 113 W HN 0.462 nan 8.180 nan 0.000 0.512 114 G N 0.269 109.089 108.800 0.033 0.000 2.432 114 G HA2 -0.272 3.686 3.960 -0.004 0.000 0.219 114 G HA3 -0.272 3.686 3.960 -0.004 0.000 0.219 114 G C 1.695 176.612 174.900 0.029 0.000 1.135 114 G CA 1.871 47.084 45.100 0.188 0.000 0.767 114 G HN 0.332 nan 8.290 nan 0.000 0.550 115 S N 0.441 116.055 115.700 -0.143 0.000 2.406 115 S HA -0.071 4.397 4.470 -0.004 0.000 0.228 115 S C 2.210 176.764 174.600 -0.076 0.000 1.020 115 S CA 1.521 59.632 58.200 -0.148 0.000 0.965 115 S CB -0.313 62.716 63.200 -0.285 0.000 0.798 115 S HN 0.694 nan 8.310 nan 0.000 0.488 116 V N -1.567 118.282 119.914 -0.108 0.000 3.647 116 V HA 0.387 4.504 4.120 -0.004 0.000 0.279 116 V C 0.036 176.172 176.094 0.070 0.000 1.314 116 V CA 0.470 62.746 62.300 -0.041 0.000 1.125 116 V CB -0.408 31.350 31.823 -0.109 0.000 0.907 116 V HN 0.385 nan 8.190 nan 0.000 0.434 117 D N -0.392 120.095 120.400 0.145 0.000 2.323 117 D HA 0.335 4.972 4.640 -0.004 0.000 0.242 117 D C 0.944 177.415 176.300 0.285 0.000 1.347 117 D CA 0.145 54.314 54.000 0.282 0.000 0.988 117 D CB 1.629 42.726 40.800 0.495 0.000 1.314 117 D HN 0.028 nan 8.370 nan 0.000 0.564 118 S N 1.595 117.417 115.700 0.202 0.000 2.380 118 S HA -0.250 4.217 4.470 -0.004 0.000 0.229 118 S C 1.701 176.399 174.600 0.163 0.000 1.043 118 S CA 1.110 59.403 58.200 0.155 0.000 1.038 118 S CB -0.426 62.842 63.200 0.113 0.000 0.872 118 S HN 0.689 nan 8.310 nan 0.000 0.456 119 H N -0.118 119.017 119.070 0.108 0.000 2.353 119 H HA -0.099 4.455 4.556 -0.004 0.000 0.300 119 H C 2.110 177.500 175.328 0.103 0.000 1.090 119 H CA 1.630 57.699 56.048 0.035 0.000 1.327 119 H CB -0.373 29.303 29.762 -0.144 0.000 1.383 119 H HN 0.471 nan 8.280 nan 0.000 0.508 120 F N 1.785 121.784 119.950 0.081 0.000 2.095 120 F HA -0.235 4.290 4.527 -0.004 0.000 0.298 120 F C 3.001 178.748 175.800 -0.089 0.000 1.104 120 F CA 2.064 60.050 58.000 -0.024 0.000 1.232 120 F CB -0.407 38.626 39.000 0.056 0.000 0.987 120 F HN 0.222 nan 8.300 nan 0.000 0.475 121 Q N 0.400 120.313 119.800 0.189 0.000 2.045 121 Q HA -0.287 4.051 4.340 -0.004 0.000 0.206 121 Q C 2.334 178.306 176.000 -0.047 0.000 0.991 121 Q CA 2.781 58.652 55.803 0.114 0.000 0.851 121 Q CB -0.486 28.330 28.738 0.131 0.000 0.911 121 Q HN 0.616 nan 8.270 nan 0.000 0.418 122 E N -0.259 119.887 120.200 -0.089 0.000 2.038 122 E HA -0.177 4.171 4.350 -0.004 0.000 0.195 122 E C 1.936 178.432 176.600 -0.173 0.000 1.000 122 E CA 1.781 58.114 56.400 -0.111 0.000 0.803 122 E CB -1.202 28.434 29.700 -0.107 0.000 0.750 122 E HN 0.327 nan 8.360 nan 0.000 0.448 123 V N 0.983 120.685 119.914 -0.354 0.000 2.307 123 V HA -0.112 4.006 4.120 -0.004 0.000 0.245 123 V C 2.979 178.935 176.094 -0.229 0.000 1.045 123 V CA 1.886 63.988 62.300 -0.331 0.000 1.024 123 V CB -0.883 30.612 31.823 -0.547 0.000 0.651 123 V HN 0.700 nan 8.190 nan 0.000 0.449 124 A N -0.375 122.159 122.820 -0.476 0.000 1.948 124 A HA -0.331 3.987 4.320 -0.004 0.000 0.220 124 A C 2.401 180.037 177.584 0.087 0.000 1.177 124 A CA 2.889 54.745 52.037 -0.301 0.000 0.636 124 A CB -0.972 17.701 19.000 -0.544 0.000 0.815 124 A HN 0.682 nan 8.150 nan 0.000 0.449 125 Q N -0.045 119.782 119.800 0.045 0.000 2.173 125 Q HA -0.285 4.053 4.340 -0.004 0.000 0.208 125 Q C 1.977 177.997 176.000 0.034 0.000 0.989 125 Q CA 2.381 58.222 55.803 0.062 0.000 0.872 125 Q CB -0.953 27.802 28.738 0.028 0.000 0.909 125 Q HN 0.872 nan 8.270 nan 0.000 0.420 126 K N -1.931 118.493 120.400 0.039 0.000 2.361 126 K HA 0.206 4.523 4.320 -0.004 0.000 0.196 126 K C -0.373 175.996 176.600 -0.385 0.000 1.039 126 K CA 0.161 56.368 56.287 -0.133 0.000 1.001 126 K CB 0.532 32.962 32.500 -0.118 0.000 0.795 126 K HN 0.468 nan 8.250 nan 0.000 0.495 127 F N 1.781 121.729 119.950 -0.004 0.000 2.523 127 F HA 0.213 4.738 4.527 -0.004 0.000 0.322 127 F C 0.608 176.491 175.800 0.138 0.000 1.361 127 F CA -0.727 57.287 58.000 0.025 0.000 1.151 127 F CB 0.273 39.259 39.000 -0.024 0.000 1.391 127 F HN -0.125 nan 8.300 nan 0.000 0.566 128 Q N -0.146 119.747 119.800 0.156 0.000 2.317 128 Q HA 0.562 4.900 4.340 -0.004 0.000 0.229 128 Q C 1.264 177.260 176.000 -0.007 0.000 0.984 128 Q CA -0.208 55.621 55.803 0.042 0.000 0.911 128 Q CB 0.573 29.252 28.738 -0.100 0.000 1.217 128 Q HN 1.242 nan 8.270 nan 0.000 0.501 129 G N -1.158 107.555 108.800 -0.145 0.000 2.160 129 G HA2 -0.125 3.833 3.960 -0.004 0.000 0.251 129 G HA3 -0.125 3.833 3.960 -0.004 0.000 0.251 129 G C 0.069 174.991 174.900 0.037 0.000 1.008 129 G CA 0.237 45.291 45.100 -0.077 0.000 0.724 129 G HN 1.452 nan 8.290 nan 0.000 0.514 130 V N 1.683 121.716 119.914 0.199 0.000 2.348 130 V HA 0.651 4.769 4.120 -0.004 0.000 0.270 130 V C 0.791 177.010 176.094 0.209 0.000 1.037 130 V CA 0.155 62.559 62.300 0.173 0.000 0.872 130 V CB 0.743 32.688 31.823 0.204 0.000 1.002 130 V HN 0.758 nan 8.190 nan 0.000 0.464 131 R N 4.850 125.380 120.500 0.050 0.000 2.950 131 R HA 0.750 5.088 4.340 -0.004 0.000 0.253 131 R C -1.544 174.508 176.300 -0.414 0.000 1.168 131 R CA -1.063 55.014 56.100 -0.039 0.000 1.014 131 R CB 1.216 31.563 30.300 0.079 0.000 1.228 131 R HN 0.321 nan 8.270 nan 0.000 0.487 132 L N 2.179 122.796 121.223 -1.011 0.000 2.295 132 L HA 0.425 4.763 4.340 -0.004 0.000 0.285 132 L C -0.105 176.358 176.870 -0.679 0.000 1.035 132 L CA -0.615 53.632 54.840 -0.989 0.000 0.806 132 L CB 1.329 42.459 42.059 -1.548 0.000 1.214 132 L HN 0.581 nan 8.230 nan 0.000 0.426 133 L N 3.131 124.013 121.223 -0.568 0.000 2.417 133 L HA 0.370 4.707 4.340 -0.004 0.000 0.268 133 L C 1.044 177.606 176.870 -0.512 0.000 1.158 133 L CA -0.367 54.049 54.840 -0.707 0.000 0.819 133 L CB 0.188 41.724 42.059 -0.871 0.000 1.112 133 L HN 0.747 nan 8.230 nan 0.000 0.458 134 R N 3.285 123.505 120.500 -0.467 0.000 2.287 134 R HA 0.369 4.707 4.340 -0.004 0.000 0.327 134 R C -0.268 175.972 176.300 -0.099 0.000 1.109 134 R CA -0.466 55.519 56.100 -0.191 0.000 1.013 134 R CB -0.215 30.042 30.300 -0.071 0.000 1.126 134 R HN 0.715 nan 8.270 nan 0.000 0.503 135 Q N 0.596 120.360 119.800 -0.059 0.000 2.221 135 Q HA 0.229 4.567 4.340 -0.004 0.000 0.242 135 Q C -0.805 175.226 176.000 0.051 0.000 0.940 135 Q CA -0.788 55.051 55.803 0.061 0.000 0.896 135 Q CB 1.466 30.238 28.738 0.058 0.000 1.226 135 Q HN 0.799 nan 8.270 nan 0.000 0.463 136 D N 0.754 121.192 120.400 0.063 0.000 2.390 136 D HA 0.044 4.682 4.640 -0.004 0.000 0.249 136 D C -1.826 174.463 176.300 -0.017 0.000 1.144 136 D CA -1.449 52.565 54.000 0.023 0.000 0.880 136 D CB 1.094 41.906 40.800 0.020 0.000 1.182 136 D HN 0.140 nan 8.370 nan 0.000 0.451 137 P HA -0.188 nan 4.420 nan 0.000 0.216 137 P C 1.294 178.570 177.300 -0.040 0.000 1.153 137 P CA 0.773 63.851 63.100 -0.036 0.000 0.858 137 P CB 0.145 31.823 31.700 -0.037 0.000 0.789 138 I N -0.275 120.296 120.570 0.001 0.000 2.163 138 I HA -0.204 3.964 4.170 -0.004 0.000 0.240 138 I C 2.413 178.472 176.117 -0.097 0.000 1.081 138 I CA 1.652 63.007 61.300 0.091 0.000 1.353 138 I CB -1.561 36.567 38.000 0.213 0.000 1.054 138 I HN 0.128 nan 8.210 nan 0.000 0.407 139 E N 0.161 120.048 120.200 -0.522 0.000 2.077 139 E HA -0.269 4.078 4.350 -0.004 0.000 0.193 139 E C 2.519 178.801 176.600 -0.531 0.000 0.989 139 E CA 1.764 57.337 56.400 -1.379 0.000 0.800 139 E CB -0.076 29.005 29.700 -1.033 0.000 0.746 139 E HN 0.478 nan 8.360 nan 0.000 0.452 140 C N 0.225 119.416 119.300 -0.182 0.000 2.436 140 C HA -0.133 4.325 4.460 -0.004 0.000 0.277 140 C C 2.683 177.747 174.990 0.123 0.000 1.241 140 C CA 1.014 60.081 59.018 0.080 0.000 1.721 140 C CB -1.209 26.588 27.740 0.095 0.000 2.043 140 C HN 0.660 nan 8.230 nan 0.000 0.472 141 L N 0.322 121.517 121.223 -0.046 0.000 1.990 141 L HA -0.098 4.239 4.340 -0.004 0.000 0.213 141 L C 2.068 178.807 176.870 -0.219 0.000 1.072 141 L CA 2.398 57.128 54.840 -0.184 0.000 0.755 141 L CB -1.207 40.609 42.059 -0.405 0.000 0.889 141 L HN 0.391 nan 8.230 nan 0.000 0.432 142 F N -0.903 119.097 119.950 0.084 0.000 2.259 142 F HA -0.080 4.445 4.527 -0.004 0.000 0.298 142 F C 2.539 178.407 175.800 0.113 0.000 1.088 142 F CA 1.137 59.230 58.000 0.154 0.000 1.358 142 F CB -0.641 38.547 39.000 0.314 0.000 1.040 142 F HN 0.041 nan 8.300 nan 0.000 0.505 143 S N -0.142 115.658 115.700 0.165 0.000 2.356 143 S HA -0.146 4.321 4.470 -0.004 0.000 0.223 143 S C 1.765 176.186 174.600 -0.299 0.000 1.032 143 S CA 1.222 59.372 58.200 -0.083 0.000 1.005 143 S CB -0.537 62.568 63.200 -0.158 0.000 0.867 143 S HN 0.270 nan 8.310 nan 0.000 0.449 144 F N 1.102 121.071 119.950 0.032 0.000 2.407 144 F HA 0.179 4.703 4.527 -0.004 0.000 0.299 144 F C 1.881 177.680 175.800 -0.001 0.000 1.097 144 F CA 0.336 58.349 58.000 0.022 0.000 1.422 144 F CB -0.310 38.711 39.000 0.034 0.000 1.067 144 F HN 0.152 nan 8.300 nan 0.000 0.539 145 I N -1.119 119.523 120.570 0.120 0.000 2.361 145 I HA -0.318 3.850 4.170 -0.004 0.000 0.251 145 I C 1.881 178.061 176.117 0.106 0.000 1.133 145 I CA 0.837 62.195 61.300 0.096 0.000 1.413 145 I CB -0.383 37.681 38.000 0.106 0.000 1.073 145 I HN 0.222 nan 8.210 nan 0.000 0.424 146 C N 0.137 119.459 119.300 0.035 0.000 2.481 146 C HA -0.037 4.421 4.460 -0.004 0.000 0.275 146 C C 3.052 177.989 174.990 -0.088 0.000 1.419 146 C CA 0.930 59.922 59.018 -0.043 0.000 1.773 146 C CB -1.136 26.530 27.740 -0.124 0.000 1.862 146 C HN 0.623 nan 8.230 nan 0.000 0.530 147 S N 1.429 117.093 115.700 -0.060 0.000 2.461 147 S HA -0.049 4.419 4.470 -0.004 0.000 0.228 147 S C 0.986 175.661 174.600 0.125 0.000 1.005 147 S CA 0.705 58.915 58.200 0.018 0.000 0.942 147 S CB -0.683 62.622 63.200 0.175 0.000 0.776 147 S HN 0.680 nan 8.310 nan 0.000 0.514 148 S N 2.459 118.243 115.700 0.140 0.000 2.563 148 S HA 0.069 4.536 4.470 -0.004 0.000 0.294 148 S C 0.383 175.087 174.600 0.174 0.000 1.279 148 S CA 0.087 58.388 58.200 0.168 0.000 1.069 148 S CB -0.620 62.689 63.200 0.183 0.000 0.828 148 S HN 0.715 nan 8.310 nan 0.000 0.497 149 N N 1.626 120.432 118.700 0.177 0.000 2.705 149 N HA -0.292 4.445 4.740 -0.004 0.000 0.255 149 N C -0.565 175.029 175.510 0.139 0.000 1.008 149 N CA 0.863 54.015 53.050 0.171 0.000 0.742 149 N CB -1.358 37.271 38.487 0.237 0.000 0.906 149 N HN 0.937 nan 8.380 nan 0.000 0.541 150 N N -0.519 118.257 118.700 0.127 0.000 2.708 150 N HA 0.226 4.964 4.740 -0.004 0.000 0.257 150 N C -1.704 173.885 175.510 0.131 0.000 1.373 150 N CA -0.782 52.327 53.050 0.098 0.000 0.843 150 N CB 0.951 39.467 38.487 0.048 0.000 1.503 150 N HN 0.379 nan 8.380 nan 0.000 0.504 151 N N 0.612 119.383 118.700 0.118 0.000 2.456 151 N HA 0.308 5.046 4.740 -0.004 0.000 0.296 151 N C 0.682 176.302 175.510 0.182 0.000 1.102 151 N CA -0.618 52.526 53.050 0.156 0.000 0.924 151 N CB 1.188 39.750 38.487 0.126 0.000 1.186 151 N HN 0.555 nan 8.380 nan 0.000 0.492 152 I N 0.128 120.852 120.570 0.255 0.000 2.399 152 I HA -0.331 3.837 4.170 -0.004 0.000 0.254 152 I C 2.080 178.362 176.117 0.275 0.000 1.146 152 I CA 1.553 63.060 61.300 0.344 0.000 1.412 152 I CB -0.424 37.772 38.000 0.326 0.000 1.076 152 I HN 0.828 nan 8.210 nan 0.000 0.432 153 A N 0.307 123.238 122.820 0.185 0.000 1.874 153 A HA -0.143 4.174 4.320 -0.004 0.000 0.214 153 A C 2.481 180.130 177.584 0.109 0.000 1.189 153 A CA 0.957 53.082 52.037 0.147 0.000 0.615 153 A CB -0.415 18.653 19.000 0.113 0.000 0.830 153 A HN 0.227 nan 8.150 nan 0.000 0.443 154 R N -0.243 120.306 120.500 0.080 0.000 2.075 154 R HA -0.043 4.295 4.340 -0.004 0.000 0.232 154 R C 2.026 178.328 176.300 0.004 0.000 1.126 154 R CA 1.457 57.579 56.100 0.036 0.000 0.963 154 R CB -0.504 29.809 30.300 0.022 0.000 0.858 154 R HN 0.602 nan 8.270 nan 0.000 0.435 155 I N 0.255 120.818 120.570 -0.012 0.000 2.145 155 I HA -0.336 3.832 4.170 -0.004 0.000 0.244 155 I C 2.149 178.179 176.117 -0.145 0.000 1.075 155 I CA 1.884 63.085 61.300 -0.165 0.000 1.332 155 I CB -0.609 37.205 38.000 -0.310 0.000 1.033 155 I HN 0.190 nan 8.210 nan 0.000 0.410 156 T N 0.388 114.986 114.554 0.074 0.000 2.759 156 T HA -0.147 4.201 4.350 -0.004 0.000 0.269 156 T C 1.868 176.615 174.700 0.077 0.000 1.042 156 T CA 1.501 63.708 62.100 0.177 0.000 1.140 156 T CB -0.722 68.307 68.868 0.269 0.000 0.864 156 T HN 0.635 nan 8.240 nan 0.000 0.455 157 G N 0.823 109.648 108.800 0.042 0.000 2.394 157 G HA2 -0.108 3.849 3.960 -0.004 0.000 0.215 157 G HA3 -0.108 3.849 3.960 -0.004 0.000 0.215 157 G C 1.544 176.432 174.900 -0.021 0.000 1.165 157 G CA 0.473 45.581 45.100 0.014 0.000 0.784 157 G HN 0.393 nan 8.290 nan 0.000 0.535 158 M N 0.115 119.689 119.600 -0.044 0.000 2.065 158 M HA -0.076 4.401 4.480 -0.004 0.000 0.259 158 M C 2.691 178.948 176.300 -0.072 0.000 1.069 158 M CA 1.141 56.401 55.300 -0.066 0.000 1.110 158 M CB -0.462 32.084 32.600 -0.090 0.000 1.328 158 M HN 0.081 nan 8.290 nan 0.000 0.405 159 V N 0.419 120.288 119.914 -0.075 0.000 2.392 159 V HA -0.295 3.823 4.120 -0.004 0.000 0.249 159 V C 2.244 178.312 176.094 -0.043 0.000 1.059 159 V CA 2.252 64.529 62.300 -0.039 0.000 1.051 159 V CB -0.884 30.948 31.823 0.015 0.000 0.658 159 V HN 0.547 nan 8.190 nan 0.000 0.455 160 E N 0.214 120.400 120.200 -0.024 0.000 2.031 160 E HA -0.267 4.080 4.350 -0.004 0.000 0.193 160 E C 2.438 178.976 176.600 -0.103 0.000 0.994 160 E CA 1.456 57.832 56.400 -0.041 0.000 0.800 160 E CB -0.089 29.602 29.700 -0.016 0.000 0.752 160 E HN 0.447 nan 8.360 nan 0.000 0.447 161 R N 0.315 120.757 120.500 -0.097 0.000 2.105 161 R HA -0.110 4.228 4.340 -0.004 0.000 0.239 161 R C 2.553 178.751 176.300 -0.170 0.000 1.135 161 R CA 1.259 57.283 56.100 -0.127 0.000 0.967 161 R CB -0.371 29.877 30.300 -0.087 0.000 0.861 161 R HN 0.299 nan 8.270 nan 0.000 0.442 162 L N -0.304 120.835 121.223 -0.141 0.000 2.017 162 L HA -0.265 4.072 4.340 -0.004 0.000 0.208 162 L C 1.889 178.634 176.870 -0.207 0.000 1.073 162 L CA 1.579 56.338 54.840 -0.135 0.000 0.745 162 L CB -0.195 41.768 42.059 -0.160 0.000 0.894 162 L HN 0.315 nan 8.230 nan 0.000 0.432 163 C N -0.411 118.721 119.300 -0.279 0.000 2.450 163 C HA -0.110 4.348 4.460 -0.004 0.000 0.279 163 C C 3.225 177.962 174.990 -0.422 0.000 1.335 163 C CA 1.062 59.893 59.018 -0.312 0.000 1.749 163 C CB -1.177 26.441 27.740 -0.202 0.000 1.963 163 C HN 0.728 nan 8.230 nan 0.000 0.501 164 Q N 0.474 119.969 119.800 -0.509 0.000 2.046 164 Q HA 0.002 4.339 4.340 -0.004 0.000 0.200 164 Q C 2.275 177.823 176.000 -0.754 0.000 0.975 164 Q CA 2.036 57.290 55.803 -0.915 0.000 0.836 164 Q CB -0.991 27.455 28.738 -0.486 0.000 0.896 164 Q HN 0.746 nan 8.270 nan 0.000 0.428 165 A N -1.096 121.381 122.820 -0.572 0.000 1.930 165 A HA 0.221 4.539 4.320 -0.004 0.000 0.217 165 A C 1.747 178.747 177.584 -0.975 0.000 1.175 165 A CA 1.480 53.053 52.037 -0.773 0.000 0.627 165 A CB -0.162 18.229 19.000 -1.015 0.000 0.815 165 A HN 0.639 nan 8.150 nan 0.000 0.443 166 F N -1.224 118.528 119.950 -0.330 0.000 2.767 166 F HA 0.333 4.858 4.527 -0.004 0.000 0.323 166 F C 1.378 177.058 175.800 -0.199 0.000 1.091 166 F CA -0.110 57.738 58.000 -0.252 0.000 1.192 166 F CB 0.348 39.178 39.000 -0.282 0.000 1.056 166 F HN 0.224 nan 8.300 nan 0.000 0.571 167 G N 0.581 109.329 108.800 -0.086 0.000 2.462 167 G HA2 0.514 4.472 3.960 -0.004 0.000 0.319 167 G HA3 0.514 4.472 3.960 -0.004 0.000 0.319 167 G C -2.795 172.184 174.900 0.132 0.000 1.171 167 G CA -1.608 43.493 45.100 0.002 0.000 0.920 167 G HN -0.237 nan 8.290 nan 0.000 0.499 168 P HA 0.163 nan 4.420 nan 0.000 0.271 168 P C -0.130 177.234 177.300 0.106 0.000 1.216 168 P CA -0.255 62.910 63.100 0.108 0.000 0.771 168 P CB 0.618 32.359 31.700 0.069 0.000 0.864 169 R N 3.742 124.253 120.500 0.018 0.000 2.347 169 R HA 0.218 4.556 4.340 -0.004 0.000 0.304 169 R C 0.220 176.413 176.300 -0.179 0.000 1.072 169 R CA -0.048 55.898 56.100 -0.255 0.000 0.980 169 R CB -0.070 30.134 30.300 -0.161 0.000 0.986 169 R HN 0.480 nan 8.270 nan 0.000 0.448 170 L N 4.392 125.486 121.223 -0.214 0.000 2.611 170 L HA 0.395 4.732 4.340 -0.004 0.000 0.187 170 L C 0.441 177.250 176.870 -0.102 0.000 1.334 170 L CA -0.574 54.204 54.840 -0.103 0.000 2.722 170 L CB -0.238 41.791 42.059 -0.051 0.000 2.570 170 L HN 0.608 nan 8.230 nan 0.000 1.073 171 I N -2.619 117.903 120.570 -0.081 0.000 3.067 171 I HA 0.455 4.622 4.170 -0.004 0.000 0.312 171 I C -0.546 175.545 176.117 -0.042 0.000 1.073 171 I CA -0.573 60.675 61.300 -0.086 0.000 1.016 171 I CB 1.565 39.494 38.000 -0.118 0.000 1.227 171 I HN 0.257 nan 8.210 nan 0.000 0.456 172 Q N 2.574 122.333 119.800 -0.069 0.000 2.316 172 Q HA 0.699 5.037 4.340 -0.004 0.000 0.264 172 Q C -1.978 173.952 176.000 -0.118 0.000 0.987 172 Q CA -0.737 55.034 55.803 -0.054 0.000 0.852 172 Q CB 1.771 30.471 28.738 -0.063 0.000 1.287 172 Q HN 0.816 nan 8.270 nan 0.000 0.448 173 L N 4.423 125.562 121.223 -0.140 0.000 2.381 173 L HA 0.392 4.730 4.340 -0.004 0.000 0.274 173 L C -0.113 176.650 176.870 -0.179 0.000 0.988 173 L CA -0.707 53.929 54.840 -0.340 0.000 0.824 173 L CB 1.682 43.198 42.059 -0.904 0.000 1.263 173 L HN 0.902 nan 8.230 nan 0.000 0.410 174 D N 1.803 122.152 120.400 -0.085 0.000 3.685 174 D HA -0.270 4.368 4.640 -0.004 0.000 0.152 174 D C 0.273 176.580 176.300 0.011 0.000 0.966 174 D CA 2.181 56.195 54.000 0.023 0.000 1.085 174 D CB -0.187 40.701 40.800 0.146 0.000 0.521 174 D HN 0.946 nan 8.370 nan 0.000 0.543 175 D N 0.601 121.023 120.400 0.036 0.000 2.427 175 D HA 0.247 4.885 4.640 -0.004 0.000 0.224 175 D C 0.052 176.344 176.300 -0.013 0.000 1.157 175 D CA -0.079 53.925 54.000 0.006 0.000 0.828 175 D CB -0.004 40.800 40.800 0.006 0.000 0.974 175 D HN 0.117 nan 8.370 nan 0.000 0.498 176 V N 0.713 120.621 119.914 -0.010 0.000 2.347 176 V HA 0.338 4.456 4.120 -0.004 0.000 0.280 176 V C 0.227 176.216 176.094 -0.174 0.000 1.021 176 V CA -0.520 61.713 62.300 -0.111 0.000 0.847 176 V CB 1.511 33.270 31.823 -0.108 0.000 0.990 176 V HN 0.055 nan 8.190 nan 0.000 0.444 177 T N 5.470 119.912 114.554 -0.188 0.000 2.743 177 T HA 0.500 4.848 4.350 -0.004 0.000 0.292 177 T C -0.506 174.040 174.700 -0.258 0.000 0.972 177 T CA -0.057 61.948 62.100 -0.158 0.000 0.967 177 T CB 0.106 68.917 68.868 -0.095 0.000 0.926 177 T HN 0.395 nan 8.240 nan 0.000 0.459 178 Y N 2.837 123.029 120.300 -0.180 0.000 2.304 178 Y HA 0.299 4.847 4.550 -0.003 0.000 0.327 178 Y C 1.306 177.031 175.900 -0.290 0.000 1.209 178 Y CA -0.230 57.785 58.100 -0.143 0.000 1.299 178 Y CB 0.687 39.067 38.460 -0.133 0.000 1.249 178 Y HN 0.556 nan 8.280 nan 0.000 0.519 179 H N 0.482 119.586 119.070 0.057 0.000 2.690 179 H HA 0.391 4.944 4.556 -0.004 0.000 0.368 179 H C 0.031 175.388 175.328 0.047 0.000 1.150 179 H CA -0.848 55.211 56.048 0.019 0.000 1.174 179 H CB 1.953 31.687 29.762 -0.047 0.000 1.684 179 H HN 0.883 nan 8.280 nan 0.000 0.538 180 G N 0.954 109.846 108.800 0.154 0.000 2.572 180 G HA2 0.231 4.189 3.960 -0.004 0.000 0.261 180 G HA3 0.231 4.189 3.960 -0.004 0.000 0.261 180 G C -0.580 174.416 174.900 0.161 0.000 1.197 180 G CA -0.399 44.790 45.100 0.148 0.000 0.870 180 G HN 0.409 nan 8.290 nan 0.000 0.548 181 F N 1.231 121.226 119.950 0.075 0.000 2.518 181 F HA 0.344 4.869 4.527 -0.003 0.000 0.359 181 F C -1.449 174.385 175.800 0.056 0.000 1.118 181 F CA -1.297 56.745 58.000 0.069 0.000 1.287 181 F CB 0.856 39.905 39.000 0.081 0.000 1.132 181 F HN 0.179 nan 8.300 nan 0.000 0.587 182 P HA 0.062 nan 4.420 nan 0.000 0.268 182 P C -1.082 176.266 177.300 0.080 0.000 1.208 182 P CA -0.186 62.850 63.100 -0.105 0.000 0.777 182 P CB 0.597 32.132 31.700 -0.275 0.000 0.875 183 S N 1.736 117.467 115.700 0.053 0.000 2.645 183 S HA 0.233 4.701 4.470 -0.004 0.000 0.266 183 S C 1.265 175.873 174.600 0.013 0.000 1.258 183 S CA -0.578 57.669 58.200 0.079 0.000 0.990 183 S CB 0.112 63.352 63.200 0.067 0.000 0.967 183 S HN 0.306 nan 8.310 nan 0.000 0.556 184 L N 0.576 121.834 121.223 0.059 0.000 2.046 184 L HA -0.166 4.171 4.340 -0.004 0.000 0.208 184 L C 2.932 179.792 176.870 -0.017 0.000 1.077 184 L CA 1.487 56.350 54.840 0.038 0.000 0.747 184 L CB -0.667 41.470 42.059 0.130 0.000 0.896 184 L HN 0.715 nan 8.230 nan 0.000 0.432 185 Q N -0.340 119.466 119.800 0.009 0.000 2.061 185 Q HA -0.202 4.135 4.340 -0.004 0.000 0.204 185 Q C 2.333 178.312 176.000 -0.035 0.000 0.984 185 Q CA 2.048 57.850 55.803 -0.001 0.000 0.846 185 Q CB -0.512 28.238 28.738 0.020 0.000 0.902 185 Q HN 0.536 nan 8.270 nan 0.000 0.421 186 A N 0.140 122.935 122.820 -0.042 0.000 1.902 186 A HA -0.144 4.174 4.320 -0.004 0.000 0.217 186 A C 2.024 179.467 177.584 -0.235 0.000 1.181 186 A CA 1.250 53.253 52.037 -0.056 0.000 0.623 186 A CB -0.709 18.295 19.000 0.007 0.000 0.818 186 A HN 0.359 nan 8.150 nan 0.000 0.443 187 L N -1.041 119.988 121.223 -0.323 0.000 2.201 187 L HA -0.116 4.222 4.340 -0.004 0.000 0.212 187 L C 2.786 179.458 176.870 -0.329 0.000 1.105 187 L CA 0.855 55.398 54.840 -0.496 0.000 0.775 187 L CB -0.377 41.295 42.059 -0.645 0.000 0.913 187 L HN 0.447 nan 8.230 nan 0.000 0.440 188 A N 0.135 122.845 122.820 -0.182 0.000 2.208 188 A HA 0.203 4.520 4.320 -0.004 0.000 0.209 188 A C 1.482 179.019 177.584 -0.079 0.000 1.161 188 A CA 0.482 52.463 52.037 -0.094 0.000 0.782 188 A CB -0.741 18.240 19.000 -0.032 0.000 0.816 188 A HN 0.337 nan 8.150 nan 0.000 0.477 189 G N 0.893 109.636 108.800 -0.097 0.000 2.771 189 G HA2 0.323 4.281 3.960 -0.004 0.000 0.242 189 G HA3 0.323 4.281 3.960 -0.004 0.000 0.242 189 G C -2.263 172.621 174.900 -0.026 0.000 1.233 189 G CA -0.491 44.584 45.100 -0.041 0.000 0.858 189 G HN 0.283 nan 8.290 nan 0.000 0.591 190 P HA 0.215 nan 4.420 nan 0.000 0.281 190 P C -0.331 176.993 177.300 0.039 0.000 1.252 190 P CA 0.021 63.131 63.100 0.018 0.000 0.778 190 P CB 0.989 32.702 31.700 0.021 0.000 0.895 191 E N -0.130 120.088 120.200 0.030 0.000 3.286 191 E HA -0.156 4.192 4.350 -0.004 0.000 0.292 191 E C 0.880 177.535 176.600 0.092 0.000 0.928 191 E CA 0.098 56.528 56.400 0.051 0.000 0.982 191 E CB -2.044 27.688 29.700 0.054 0.000 1.500 191 E HN 0.191 nan 8.360 nan 0.000 0.441 192 V N 0.483 120.417 119.914 0.034 0.000 2.358 192 V HA -0.261 3.857 4.120 -0.004 0.000 0.246 192 V C 2.459 178.551 176.094 -0.003 0.000 1.047 192 V CA 2.423 64.704 62.300 -0.032 0.000 1.035 192 V CB -0.335 31.299 31.823 -0.316 0.000 0.658 192 V HN 0.334 nan 8.190 nan 0.000 0.452 193 E N 0.332 120.522 120.200 -0.016 0.000 2.038 193 E HA -0.273 4.074 4.350 -0.004 0.000 0.195 193 E C 2.284 178.907 176.600 0.037 0.000 1.000 193 E CA 1.590 57.987 56.400 -0.006 0.000 0.803 193 E CB -0.219 29.476 29.700 -0.009 0.000 0.750 193 E HN 0.554 nan 8.360 nan 0.000 0.448 194 A N 0.969 123.821 122.820 0.054 0.000 1.908 194 A HA -0.248 4.070 4.320 -0.004 0.000 0.218 194 A C 2.124 179.778 177.584 0.116 0.000 1.181 194 A CA 1.903 53.975 52.037 0.057 0.000 0.627 194 A CB -0.930 18.091 19.000 0.035 0.000 0.818 194 A HN 0.425 nan 8.150 nan 0.000 0.445 195 H N 0.140 119.246 119.070 0.060 0.000 2.321 195 H HA 0.000 4.554 4.556 -0.004 0.000 0.300 195 H C 1.886 177.269 175.328 0.092 0.000 1.087 195 H CA 1.785 57.893 56.048 0.100 0.000 1.319 195 H CB -0.403 29.508 29.762 0.249 0.000 1.379 195 H HN 0.409 nan 8.280 nan 0.000 0.501 196 L N -0.083 121.264 121.223 0.206 0.000 2.131 196 L HA -0.154 4.183 4.340 -0.004 0.000 0.210 196 L C 2.849 179.749 176.870 0.051 0.000 1.092 196 L CA 1.038 55.925 54.840 0.078 0.000 0.759 196 L CB -0.276 41.776 42.059 -0.011 0.000 0.903 196 L HN 0.187 nan 8.230 nan 0.000 0.435 197 R N 0.127 120.658 120.500 0.052 0.000 2.092 197 R HA -0.119 4.218 4.340 -0.004 0.000 0.231 197 R C 2.169 178.488 176.300 0.032 0.000 1.119 197 R CA 0.982 57.095 56.100 0.022 0.000 0.970 197 R CB -0.073 30.236 30.300 0.015 0.000 0.864 197 R HN 0.331 nan 8.270 nan 0.000 0.440 198 K N 0.438 120.878 120.400 0.067 0.000 2.365 198 K HA -0.025 4.293 4.320 -0.004 0.000 0.199 198 K C 1.513 178.146 176.600 0.055 0.000 1.045 198 K CA 0.711 57.032 56.287 0.055 0.000 0.962 198 K CB 0.162 32.697 32.500 0.058 0.000 0.759 198 K HN 0.198 nan 8.250 nan 0.000 0.469 199 L N -0.183 121.078 121.223 0.064 0.000 2.592 199 L HA 0.139 4.477 4.340 -0.004 0.000 0.227 199 L C 0.855 177.721 176.870 -0.006 0.000 1.127 199 L CA 0.099 54.953 54.840 0.023 0.000 0.884 199 L CB 0.111 42.174 42.059 0.007 0.000 1.065 199 L HN 0.332 nan 8.230 nan 0.000 0.457 200 G N 0.270 109.066 108.800 -0.006 0.000 2.147 200 G HA2 -0.251 3.707 3.960 -0.004 0.000 0.244 200 G HA3 -0.251 3.707 3.960 -0.004 0.000 0.244 200 G C 0.703 175.571 174.900 -0.052 0.000 1.005 200 G CA -0.012 45.073 45.100 -0.025 0.000 0.713 200 G HN 0.267 nan 8.290 nan 0.000 0.515 201 L N 0.060 121.246 121.223 -0.061 0.000 2.552 201 L HA 0.239 4.577 4.340 -0.004 0.000 0.227 201 L C 2.164 178.932 176.870 -0.171 0.000 1.146 201 L CA 1.133 55.912 54.840 -0.101 0.000 0.858 201 L CB -1.349 40.662 42.059 -0.080 0.000 0.969 201 L HN 1.117 nan 8.230 nan 0.000 0.451 202 G N 1.093 109.814 108.800 -0.132 0.000 2.575 202 G HA2 -0.415 3.543 3.960 -0.004 0.000 0.267 202 G HA3 -0.415 3.543 3.960 -0.004 0.000 0.267 202 G C 0.462 175.252 174.900 -0.184 0.000 1.264 202 G CA 0.621 45.627 45.100 -0.157 0.000 0.935 202 G HN 0.441 nan 8.290 nan 0.000 0.568 203 Y N 0.350 120.592 120.300 -0.097 0.000 2.556 203 Y HA 0.088 4.636 4.550 -0.004 0.000 0.290 203 Y C 2.628 178.292 175.900 -0.393 0.000 1.149 203 Y CA 1.632 59.604 58.100 -0.214 0.000 1.329 203 Y CB -0.494 37.849 38.460 -0.196 0.000 0.975 203 Y HN 0.450 nan 8.280 nan 0.000 0.561 204 R N 0.732 120.958 120.500 -0.457 0.000 2.276 204 R HA 0.111 4.449 4.340 -0.004 0.000 0.203 204 R C 2.417 178.664 176.300 -0.087 0.000 1.017 204 R CA 0.590 56.576 56.100 -0.191 0.000 1.010 204 R CB -0.268 29.979 30.300 -0.088 0.000 0.900 204 R HN 0.510 nan 8.270 nan 0.000 0.469 205 A N 1.754 124.499 122.820 -0.124 0.000 1.908 205 A HA -0.238 4.080 4.320 -0.004 0.000 0.218 205 A C 2.158 179.716 177.584 -0.043 0.000 1.181 205 A CA 1.617 53.616 52.037 -0.064 0.000 0.627 205 A CB -0.409 18.558 19.000 -0.055 0.000 0.818 205 A HN 0.273 nan 8.150 nan 0.000 0.445 206 R N -2.092 118.352 120.500 -0.093 0.000 2.115 206 R HA -0.123 4.214 4.340 -0.004 0.000 0.226 206 R C 1.816 178.161 176.300 0.075 0.000 1.100 206 R CA 1.442 57.515 56.100 -0.046 0.000 0.980 206 R CB -0.457 29.787 30.300 -0.092 0.000 0.875 206 R HN 0.496 nan 8.270 nan 0.000 0.445 207 Y N 0.211 120.570 120.300 0.098 0.000 2.145 207 Y HA -0.177 4.371 4.550 -0.004 0.000 0.286 207 Y C 2.354 178.347 175.900 0.154 0.000 1.145 207 Y CA 0.921 59.091 58.100 0.116 0.000 1.148 207 Y CB -0.862 37.673 38.460 0.126 0.000 0.981 207 Y HN -0.122 nan 8.280 nan 0.000 0.507 208 V N -0.842 119.264 119.914 0.319 0.000 2.233 208 V HA -0.313 3.805 4.120 -0.004 0.000 0.247 208 V C 2.590 178.803 176.094 0.198 0.000 1.050 208 V CA 2.143 64.638 62.300 0.325 0.000 1.010 208 V CB -1.201 30.698 31.823 0.127 0.000 0.637 208 V HN 0.450 nan 8.190 nan 0.000 0.444 209 S N -0.136 115.599 115.700 0.058 0.000 2.353 209 S HA -0.250 4.218 4.470 -0.004 0.000 0.222 209 S C 2.144 176.788 174.600 0.074 0.000 1.035 209 S CA 1.979 60.180 58.200 0.001 0.000 1.025 209 S CB -0.505 62.680 63.200 -0.024 0.000 0.902 209 S HN 0.629 nan 8.310 nan 0.000 0.440 210 A N 0.493 123.383 122.820 0.116 0.000 1.908 210 A HA -0.049 4.269 4.320 -0.004 0.000 0.218 210 A C 2.447 180.118 177.584 0.144 0.000 1.181 210 A CA 2.235 54.345 52.037 0.121 0.000 0.627 210 A CB -1.141 17.946 19.000 0.146 0.000 0.818 210 A HN 0.588 nan 8.150 nan 0.000 0.445 211 S N -0.482 115.350 115.700 0.220 0.000 2.406 211 S HA 0.077 4.545 4.470 -0.004 0.000 0.228 211 S C 2.252 177.037 174.600 0.309 0.000 1.020 211 S CA 0.915 59.251 58.200 0.226 0.000 0.965 211 S CB -0.345 62.975 63.200 0.200 0.000 0.798 211 S HN 0.782 nan 8.310 nan 0.000 0.488 212 A N 2.137 125.177 122.820 0.367 0.000 1.877 212 A HA -0.103 4.215 4.320 -0.004 0.000 0.216 212 A C 2.150 179.820 177.584 0.143 0.000 1.186 212 A CA 1.212 53.417 52.037 0.280 0.000 0.620 212 A CB -0.412 18.598 19.000 0.016 0.000 0.822 212 A HN 0.410 nan 8.150 nan 0.000 0.443 213 R N -0.567 119.985 120.500 0.087 0.000 2.075 213 R HA -0.015 4.322 4.340 -0.004 0.000 0.232 213 R C 2.516 178.833 176.300 0.028 0.000 1.126 213 R CA 1.081 57.207 56.100 0.043 0.000 0.963 213 R CB -0.479 29.837 30.300 0.026 0.000 0.858 213 R HN 0.504 nan 8.270 nan 0.000 0.435 214 A N 1.557 124.396 122.820 0.032 0.000 1.883 214 A HA -0.172 4.145 4.320 -0.004 0.000 0.217 214 A C 2.173 179.709 177.584 -0.081 0.000 1.186 214 A CA 1.337 53.356 52.037 -0.029 0.000 0.624 214 A CB -0.563 18.424 19.000 -0.023 0.000 0.822 214 A HN 0.179 nan 8.150 nan 0.000 0.444 215 I N -1.196 119.373 120.570 -0.001 0.000 2.179 215 I HA -0.226 3.942 4.170 -0.004 0.000 0.242 215 I C 2.385 178.512 176.117 0.016 0.000 1.088 215 I CA 1.046 62.357 61.300 0.017 0.000 1.357 215 I CB -0.241 37.896 38.000 0.229 0.000 1.051 215 I HN 0.267 nan 8.210 nan 0.000 0.409 216 L N 0.369 121.620 121.223 0.047 0.000 2.095 216 L HA -0.109 4.229 4.340 -0.004 0.000 0.204 216 L C 1.966 178.836 176.870 -0.001 0.000 1.080 216 L CA 1.850 56.713 54.840 0.038 0.000 0.759 216 L CB -0.521 41.568 42.059 0.049 0.000 0.914 216 L HN 0.217 nan 8.230 nan 0.000 0.439 217 E N -1.387 118.802 120.200 -0.019 0.000 2.476 217 E HA 0.056 4.404 4.350 -0.004 0.000 0.196 217 E C 0.641 177.204 176.600 -0.062 0.000 1.029 217 E CA 0.148 56.530 56.400 -0.031 0.000 0.896 217 E CB 0.425 30.114 29.700 -0.018 0.000 1.012 217 E HN 0.553 nan 8.360 nan 0.000 0.475 218 E N -0.372 119.762 120.200 -0.111 0.000 2.641 218 E HA 0.051 4.398 4.350 -0.004 0.000 0.201 218 E C 1.092 177.537 176.600 -0.258 0.000 0.921 218 E CA 0.042 56.349 56.400 -0.154 0.000 1.551 218 E CB 0.518 30.126 29.700 -0.152 0.000 1.640 218 E HN -0.053 nan 8.360 nan 0.000 0.906 219 Q N 0.027 119.610 119.800 -0.362 0.000 2.247 219 Q HA 0.209 4.547 4.340 -0.004 0.000 0.211 219 Q C 0.911 176.717 176.000 -0.324 0.000 0.861 219 Q CA 0.724 56.142 55.803 -0.641 0.000 0.949 219 Q CB 1.756 29.619 28.738 -1.459 0.000 1.115 219 Q HN 0.396 nan 8.270 nan 0.000 0.507 220 G N 0.375 109.104 108.800 -0.118 0.000 2.141 220 G HA2 -0.122 3.836 3.960 -0.004 0.000 0.231 220 G HA3 -0.122 3.836 3.960 -0.004 0.000 0.231 220 G C 0.606 175.559 174.900 0.089 0.000 0.984 220 G CA 0.192 45.299 45.100 0.011 0.000 0.660 220 G HN 0.765 nan 8.290 nan 0.000 0.525 221 G N -1.131 107.724 108.800 0.092 0.000 2.642 221 G HA2 0.017 3.975 3.960 -0.004 0.000 0.231 221 G HA3 0.017 3.975 3.960 -0.004 0.000 0.231 221 G C 0.820 175.851 174.900 0.218 0.000 1.338 221 G CA 0.280 45.464 45.100 0.140 0.000 0.883 221 G HN 1.518 nan 8.290 nan 0.000 0.570 222 L N 0.589 121.915 121.223 0.172 0.000 2.189 222 L HA 0.110 4.448 4.340 -0.004 0.000 0.214 222 L C 3.223 180.181 176.870 0.147 0.000 1.097 222 L CA 3.391 58.328 54.840 0.163 0.000 0.764 222 L CB -0.942 41.191 42.059 0.123 0.000 0.900 222 L HN 1.415 nan 8.230 nan 0.000 0.436 223 A N -1.459 121.449 122.820 0.148 0.000 1.930 223 A HA -0.273 4.044 4.320 -0.004 0.000 0.217 223 A C 2.085 179.764 177.584 0.158 0.000 1.175 223 A CA 1.486 53.598 52.037 0.125 0.000 0.627 223 A CB -1.352 17.716 19.000 0.113 0.000 0.815 223 A HN 0.729 nan 8.150 nan 0.000 0.443 224 W N 0.427 121.741 121.300 0.024 0.000 2.338 224 W HA -0.171 4.487 4.660 -0.003 0.000 0.304 224 W C 1.775 178.302 176.519 0.014 0.000 1.212 224 W CA 1.825 59.180 57.345 0.018 0.000 1.264 224 W CB -0.359 29.110 29.460 0.016 0.000 1.142 224 W HN 0.272 nan 8.180 nan 0.000 0.512 225 L N 0.309 121.494 121.223 -0.063 0.000 2.023 225 L HA -0.221 4.117 4.340 -0.004 0.000 0.205 225 L C 2.654 179.396 176.870 -0.214 0.000 1.073 225 L CA 1.830 56.480 54.840 -0.316 0.000 0.745 225 L CB -0.753 41.267 42.059 -0.066 0.000 0.900 225 L HN 0.016 nan 8.230 nan 0.000 0.435 226 Q N -0.678 119.079 119.800 -0.071 0.000 2.297 226 Q HA -0.279 4.059 4.340 -0.004 0.000 0.208 226 Q C 2.172 178.135 176.000 -0.061 0.000 0.981 226 Q CA 1.869 57.645 55.803 -0.044 0.000 0.876 226 Q CB -0.185 28.558 28.738 0.008 0.000 0.921 226 Q HN 0.720 nan 8.270 nan 0.000 0.446 227 Q N 0.046 119.798 119.800 -0.080 0.000 2.435 227 Q HA -0.021 4.317 4.340 -0.004 0.000 0.207 227 Q C 1.795 177.730 176.000 -0.108 0.000 0.956 227 Q CA 0.620 56.383 55.803 -0.067 0.000 0.917 227 Q CB -0.201 28.519 28.738 -0.029 0.000 0.997 227 Q HN 0.209 nan 8.270 nan 0.000 0.497 228 L N 0.629 121.740 121.223 -0.187 0.000 2.275 228 L HA -0.015 4.323 4.340 -0.004 0.000 0.215 228 L C 2.337 179.145 176.870 -0.102 0.000 1.119 228 L CA 1.267 55.997 54.840 -0.184 0.000 0.790 228 L CB -0.475 41.412 42.059 -0.287 0.000 0.919 228 L HN 0.451 nan 8.230 nan 0.000 0.443 229 R N -0.264 120.187 120.500 -0.082 0.000 2.341 229 R HA -0.128 4.210 4.340 -0.004 0.000 0.213 229 R C 1.223 177.504 176.300 -0.032 0.000 1.082 229 R CA 0.698 56.769 56.100 -0.049 0.000 1.017 229 R CB -0.041 30.238 30.300 -0.036 0.000 0.860 229 R HN 0.379 nan 8.270 nan 0.000 0.473 230 E N -0.311 119.869 120.200 -0.034 0.000 2.447 230 E HA 0.112 4.460 4.350 -0.004 0.000 0.204 230 E C 0.093 176.684 176.600 -0.016 0.000 0.977 230 E CA 0.044 56.432 56.400 -0.019 0.000 0.950 230 E CB 0.665 30.357 29.700 -0.012 0.000 0.975 230 E HN 0.037 nan 8.360 nan 0.000 0.496 231 S N 0.268 115.952 115.700 -0.026 0.000 2.655 231 S HA 0.324 4.792 4.470 -0.004 0.000 0.265 231 S C 0.337 174.939 174.600 0.003 0.000 1.240 231 S CA -0.570 57.620 58.200 -0.017 0.000 0.986 231 S CB 0.994 64.173 63.200 -0.036 0.000 0.985 231 S HN 0.254 nan 8.310 nan 0.000 0.562 232 S N 0.227 115.936 115.700 0.015 0.000 2.632 232 S HA 0.234 4.701 4.470 -0.004 0.000 0.271 232 S C 0.761 175.412 174.600 0.085 0.000 1.260 232 S CA -0.512 57.714 58.200 0.043 0.000 1.010 232 S CB 0.075 63.293 63.200 0.029 0.000 0.965 232 S HN 0.693 nan 8.310 nan 0.000 0.534 233 Y N 1.910 122.195 120.300 -0.025 0.000 2.151 233 Y HA -0.134 4.414 4.550 -0.004 0.000 0.284 233 Y C 1.895 177.802 175.900 0.011 0.000 1.166 233 Y CA 2.406 60.496 58.100 -0.016 0.000 1.163 233 Y CB -0.969 37.473 38.460 -0.030 0.000 0.974 233 Y HN 0.813 nan 8.280 nan 0.000 0.511 234 E N 0.423 120.510 120.200 -0.188 0.000 2.058 234 E HA -0.178 4.170 4.350 -0.004 0.000 0.194 234 E C 2.135 178.663 176.600 -0.121 0.000 0.997 234 E CA 1.712 57.952 56.400 -0.267 0.000 0.801 234 E CB -0.265 29.345 29.700 -0.151 0.000 0.746 234 E HN 0.505 nan 8.360 nan 0.000 0.450 235 E N 0.463 120.634 120.200 -0.049 0.000 2.017 235 E HA -0.158 4.189 4.350 -0.004 0.000 0.193 235 E C 2.138 178.729 176.600 -0.015 0.000 0.997 235 E CA 1.205 57.596 56.400 -0.016 0.000 0.804 235 E CB -0.733 28.964 29.700 -0.005 0.000 0.757 235 E HN 0.249 nan 8.360 nan 0.000 0.448 236 A N 2.301 125.109 122.820 -0.020 0.000 1.869 236 A HA -0.296 4.021 4.320 -0.004 0.000 0.218 236 A C 2.220 179.784 177.584 -0.032 0.000 1.203 236 A CA 2.240 54.248 52.037 -0.048 0.000 0.638 236 A CB -1.246 17.748 19.000 -0.009 0.000 0.831 236 A HN 0.428 nan 8.150 nan 0.000 0.450 237 H N 0.210 119.233 119.070 -0.079 0.000 2.353 237 H HA -0.178 4.376 4.556 -0.004 0.000 0.298 237 H C 2.099 177.383 175.328 -0.074 0.000 1.103 237 H CA 2.272 58.268 56.048 -0.087 0.000 1.293 237 H CB -0.162 29.464 29.762 -0.226 0.000 1.372 237 H HN 0.624 nan 8.280 nan 0.000 0.501 238 K N 0.159 120.594 120.400 0.058 0.000 2.057 238 K HA -0.073 4.245 4.320 -0.004 0.000 0.206 238 K C 2.403 179.023 176.600 0.034 0.000 1.050 238 K CA 1.077 57.395 56.287 0.052 0.000 0.935 238 K CB -0.145 32.382 32.500 0.044 0.000 0.715 238 K HN 0.236 nan 8.250 nan 0.000 0.439 239 A N 1.685 124.536 122.820 0.052 0.000 1.865 239 A HA -0.145 4.173 4.320 -0.004 0.000 0.217 239 A C 2.165 179.867 177.584 0.196 0.000 1.191 239 A CA 1.521 53.666 52.037 0.179 0.000 0.623 239 A CB -0.797 18.281 19.000 0.130 0.000 0.826 239 A HN 0.344 nan 8.150 nan 0.000 0.444 240 L N -0.605 120.613 121.223 -0.008 0.000 2.043 240 L HA -0.286 4.051 4.340 -0.004 0.000 0.212 240 L C 2.594 179.447 176.870 -0.027 0.000 1.075 240 L CA 1.366 56.184 54.840 -0.036 0.000 0.752 240 L CB -0.832 41.120 42.059 -0.179 0.000 0.891 240 L HN 0.490 nan 8.230 nan 0.000 0.432 241 C N -0.049 119.193 119.300 -0.096 0.000 2.409 241 C HA -0.112 4.346 4.460 -0.004 0.000 0.288 241 C C 2.652 177.631 174.990 -0.019 0.000 1.395 241 C CA 0.300 59.267 59.018 -0.085 0.000 1.792 241 C CB -1.086 26.599 27.740 -0.092 0.000 1.847 241 C HN 0.448 nan 8.230 nan 0.000 0.534 242 I N 0.427 121.017 120.570 0.034 0.000 2.252 242 I HA -0.107 4.061 4.170 -0.004 0.000 0.245 242 I C 1.028 177.151 176.117 0.009 0.000 1.102 242 I CA 0.775 62.090 61.300 0.025 0.000 1.385 242 I CB -0.458 37.563 38.000 0.034 0.000 1.064 242 I HN 0.209 nan 8.210 nan 0.000 0.414 243 L N 2.473 123.716 121.223 0.032 0.000 2.525 243 L HA 0.045 4.383 4.340 -0.004 0.000 0.278 243 L C -2.167 174.683 176.870 -0.034 0.000 1.218 243 L CA -1.473 53.376 54.840 0.014 0.000 0.878 243 L CB -0.684 41.394 42.059 0.031 0.000 1.127 243 L HN -0.173 nan 8.230 nan 0.000 0.492 244 P HA 0.093 nan 4.420 nan 0.000 0.271 244 P C 0.712 177.847 177.300 -0.275 0.000 1.226 244 P CA 0.568 63.641 63.100 -0.045 0.000 0.765 244 P CB 1.012 32.794 31.700 0.137 0.000 0.835 245 G N 1.760 110.148 108.800 -0.686 0.000 2.175 245 G HA2 -0.194 3.764 3.960 -0.004 0.000 0.244 245 G HA3 -0.194 3.764 3.960 -0.004 0.000 0.244 245 G C -0.066 174.603 174.900 -0.385 0.000 0.982 245 G CA -0.240 44.235 45.100 -1.041 0.000 0.641 245 G HN 0.504 nan 8.290 nan 0.000 0.527 246 V N 1.535 121.306 119.914 -0.238 0.000 2.311 246 V HA 0.728 4.846 4.120 -0.004 0.000 0.275 246 V C 1.010 177.034 176.094 -0.117 0.000 1.022 246 V CA 0.087 62.302 62.300 -0.142 0.000 0.830 246 V CB 0.929 32.680 31.823 -0.120 0.000 1.012 246 V HN 0.687 nan 8.190 nan 0.000 0.452 247 G N 2.613 111.363 108.800 -0.082 0.000 2.705 247 G HA2 0.443 4.401 3.960 -0.004 0.000 0.299 247 G HA3 0.443 4.401 3.960 -0.004 0.000 0.299 247 G C 1.143 176.023 174.900 -0.033 0.000 1.315 247 G CA 0.382 45.457 45.100 -0.042 0.000 1.045 247 G HN 0.672 nan 8.290 nan 0.000 0.517 248 T N -1.428 113.164 114.554 0.063 0.000 2.759 248 T HA -0.172 4.176 4.350 -0.004 0.000 0.269 248 T C 2.046 176.884 174.700 0.231 0.000 1.042 248 T CA 1.623 63.870 62.100 0.246 0.000 1.140 248 T CB -0.148 68.895 68.868 0.293 0.000 0.864 248 T HN 0.348 nan 8.240 nan 0.000 0.455 249 K N 1.201 121.672 120.400 0.118 0.000 1.984 249 K HA 0.000 4.318 4.320 -0.004 0.000 0.209 249 K C 2.353 178.958 176.600 0.008 0.000 1.046 249 K CA 1.372 57.707 56.287 0.080 0.000 0.934 249 K CB -0.973 31.579 32.500 0.087 0.000 0.717 249 K HN 0.377 nan 8.250 nan 0.000 0.438 250 V N 1.716 121.627 119.914 -0.003 0.000 2.407 250 V HA -0.237 3.881 4.120 -0.004 0.000 0.248 250 V C 2.571 178.599 176.094 -0.109 0.000 1.055 250 V CA 1.943 64.220 62.300 -0.038 0.000 1.049 250 V CB -0.799 31.026 31.823 0.003 0.000 0.662 250 V HN 0.444 nan 8.190 nan 0.000 0.455 251 A N -0.610 122.131 122.820 -0.130 0.000 1.930 251 A HA -0.232 4.086 4.320 -0.004 0.000 0.217 251 A C 2.052 179.592 177.584 -0.072 0.000 1.175 251 A CA 1.843 53.748 52.037 -0.220 0.000 0.627 251 A CB -0.488 18.152 19.000 -0.601 0.000 0.815 251 A HN 0.531 nan 8.150 nan 0.000 0.443 252 D N -0.404 120.034 120.400 0.062 0.000 2.117 252 D HA -0.110 4.527 4.640 -0.004 0.000 0.198 252 D C 2.076 178.308 176.300 -0.113 0.000 0.982 252 D CA 1.358 55.430 54.000 0.119 0.000 0.828 252 D CB -0.419 40.457 40.800 0.126 0.000 0.967 252 D HN 0.434 nan 8.370 nan 0.000 0.464 253 C N 0.747 119.884 119.300 -0.271 0.000 2.413 253 C HA -0.123 4.335 4.460 -0.004 0.000 0.276 253 C C 2.870 177.590 174.990 -0.451 0.000 1.236 253 C CA 0.194 58.882 59.018 -0.551 0.000 1.735 253 C CB -1.026 26.054 27.740 -1.101 0.000 2.031 253 C HN 0.348 nan 8.230 nan 0.000 0.474 254 I N 0.069 120.451 120.570 -0.314 0.000 2.179 254 I HA -0.241 3.926 4.170 -0.004 0.000 0.242 254 I C 2.615 178.651 176.117 -0.135 0.000 1.088 254 I CA 1.452 62.644 61.300 -0.180 0.000 1.357 254 I CB -0.681 37.240 38.000 -0.131 0.000 1.051 254 I HN 0.386 nan 8.210 nan 0.000 0.409 255 C N 0.395 119.640 119.300 -0.092 0.000 2.413 255 C HA -0.167 4.290 4.460 -0.004 0.000 0.276 255 C C 2.787 177.709 174.990 -0.113 0.000 1.236 255 C CA 0.697 59.688 59.018 -0.044 0.000 1.735 255 C CB -0.957 26.847 27.740 0.107 0.000 2.031 255 C HN 0.517 nan 8.230 nan 0.000 0.474 256 L N 0.323 121.448 121.223 -0.164 0.000 2.027 256 L HA -0.032 4.306 4.340 -0.004 0.000 0.206 256 L C 2.180 178.940 176.870 -0.183 0.000 1.074 256 L CA 2.084 56.812 54.840 -0.187 0.000 0.745 256 L CB -0.511 41.410 42.059 -0.229 0.000 0.898 256 L HN 0.302 nan 8.230 nan 0.000 0.433 257 M N -1.961 117.514 119.600 -0.208 0.000 2.465 257 M HA 0.211 4.688 4.480 -0.004 0.000 0.249 257 M C 1.541 177.772 176.300 -0.115 0.000 1.130 257 M CA 0.797 55.984 55.300 -0.188 0.000 1.067 257 M CB 0.191 32.681 32.600 -0.183 0.000 1.394 257 M HN 0.369 nan 8.290 nan 0.000 0.483 258 A N -0.376 122.389 122.820 -0.091 0.000 2.140 258 A HA 0.362 4.680 4.320 -0.004 0.000 0.199 258 A C 1.277 178.828 177.584 -0.055 0.000 1.416 258 A CA -0.145 51.858 52.037 -0.058 0.000 1.018 258 A CB 0.326 19.300 19.000 -0.044 0.000 1.117 258 A HN 0.346 nan 8.150 nan 0.000 0.480 259 L N 0.682 121.866 121.223 -0.066 0.000 2.791 259 L HA 0.208 4.546 4.340 -0.004 0.000 0.239 259 L C -0.656 176.186 176.870 -0.046 0.000 1.203 259 L CA -0.213 54.591 54.840 -0.059 0.000 1.002 259 L CB -0.130 41.887 42.059 -0.069 0.000 1.295 259 L HN 0.191 nan 8.230 nan 0.000 0.504 260 D N 1.160 121.538 120.400 -0.037 0.000 2.689 260 D HA -0.156 4.482 4.640 -0.004 0.000 0.237 260 D C 0.019 176.277 176.300 -0.070 0.000 1.148 260 D CA 0.875 54.860 54.000 -0.025 0.000 0.656 260 D CB -0.590 40.202 40.800 -0.012 0.000 1.050 260 D HN 0.291 nan 8.370 nan 0.000 0.426 261 K N 0.360 120.698 120.400 -0.104 0.000 2.533 261 K HA 0.197 4.515 4.320 -0.004 0.000 0.207 261 K C -1.601 174.851 176.600 -0.246 0.000 1.052 261 K CA -1.445 54.724 56.287 -0.198 0.000 1.030 261 K CB 1.686 34.051 32.500 -0.225 0.000 1.522 261 K HN 0.068 nan 8.250 nan 0.000 0.543 262 P HA -0.180 nan 4.420 nan 0.000 0.231 262 P C 0.821 177.988 177.300 -0.222 0.000 1.158 262 P CA 1.020 63.994 63.100 -0.210 0.000 0.763 262 P CB 0.444 31.635 31.700 -0.848 0.000 0.805 263 Q N -0.567 119.041 119.800 -0.321 0.000 2.408 263 Q HA 0.151 4.488 4.340 -0.004 0.000 0.205 263 Q C 0.733 176.522 176.000 -0.351 0.000 0.919 263 Q CA 0.058 55.710 55.803 -0.252 0.000 0.932 263 Q CB -0.469 28.139 28.738 -0.216 0.000 1.058 263 Q HN 0.033 nan 8.270 nan 0.000 0.517 264 A N 1.417 123.901 122.820 -0.561 0.000 2.488 264 A HA 0.399 4.716 4.320 -0.004 0.000 0.249 264 A C -0.325 177.138 177.584 -0.202 0.000 1.083 264 A CA -0.232 51.475 52.037 -0.550 0.000 0.768 264 A CB 0.559 19.251 19.000 -0.514 0.000 1.017 264 A HN 0.158 nan 8.150 nan 0.000 0.496 265 V N 6.188 126.051 119.914 -0.084 0.000 2.325 265 V HA 0.256 4.374 4.120 -0.004 0.000 0.280 265 V C -2.435 173.645 176.094 -0.023 0.000 1.016 265 V CA -1.360 60.912 62.300 -0.047 0.000 0.818 265 V CB 1.444 33.276 31.823 0.013 0.000 1.019 265 V HN 0.778 nan 8.190 nan 0.000 0.434 266 P HA 0.131 nan 4.420 nan 0.000 0.264 266 P C -0.457 176.849 177.300 0.011 0.000 1.229 266 P CA 0.215 63.282 63.100 -0.055 0.000 0.780 266 P CB 0.597 32.192 31.700 -0.175 0.000 0.808 267 V N 5.116 125.082 119.914 0.087 0.000 2.350 267 V HA 0.338 4.455 4.120 -0.004 0.000 0.276 267 V C 0.452 176.687 176.094 0.235 0.000 1.028 267 V CA -0.052 62.348 62.300 0.167 0.000 0.860 267 V CB 0.804 32.733 31.823 0.177 0.000 0.990 267 V HN 0.584 nan 8.190 nan 0.000 0.453 268 E N 3.487 123.865 120.200 0.297 0.000 2.415 268 E HA 0.492 4.840 4.350 -0.004 0.000 0.255 268 E C 0.508 177.328 176.600 0.366 0.000 0.936 268 E CA -0.763 55.816 56.400 0.300 0.000 0.876 268 E CB 0.602 30.464 29.700 0.270 0.000 1.696 268 E HN -0.057 nan 8.360 nan 0.000 0.435 269 V N 0.481 120.545 119.914 0.250 0.000 2.324 269 V HA -0.295 3.823 4.120 -0.004 0.000 0.250 269 V C 2.137 178.373 176.094 0.237 0.000 1.060 269 V CA 2.412 64.820 62.300 0.179 0.000 1.042 269 V CB -1.003 30.833 31.823 0.023 0.000 0.650 269 V HN 0.600 nan 8.190 nan 0.000 0.450 270 H N -1.567 117.676 119.070 0.288 0.000 2.319 270 H HA -0.177 4.376 4.556 -0.004 0.000 0.299 270 H C 2.290 177.786 175.328 0.280 0.000 1.092 270 H CA 2.219 58.413 56.048 0.243 0.000 1.302 270 H CB -0.171 29.689 29.762 0.163 0.000 1.373 270 H HN 0.322 nan 8.280 nan 0.000 0.497 271 M N -0.508 119.356 119.600 0.440 0.000 2.229 271 M HA -0.136 4.342 4.480 -0.004 0.000 0.264 271 M C 1.848 178.317 176.300 0.282 0.000 1.063 271 M CA 1.202 56.683 55.300 0.301 0.000 1.114 271 M CB -0.506 32.222 32.600 0.213 0.000 1.387 271 M HN 0.202 nan 8.290 nan 0.000 0.420 272 W N -0.759 120.653 121.300 0.187 0.000 2.379 272 W HA -0.180 4.478 4.660 -0.004 0.000 0.307 272 W C 2.765 179.410 176.519 0.210 0.000 1.200 272 W CA 2.251 59.690 57.345 0.157 0.000 1.297 272 W CB -0.956 28.584 29.460 0.133 0.000 1.140 272 W HN 0.399 nan 8.180 nan 0.000 0.507 273 H N -0.424 118.844 119.070 0.330 0.000 2.352 273 H HA -0.186 4.367 4.556 -0.004 0.000 0.299 273 H C 2.052 177.492 175.328 0.188 0.000 1.097 273 H CA 1.952 58.129 56.048 0.214 0.000 1.311 273 H CB -0.120 29.726 29.762 0.140 0.000 1.377 273 H HN 0.098 nan 8.280 nan 0.000 0.504 274 I N 0.625 121.289 120.570 0.156 0.000 2.252 274 I HA -0.234 3.934 4.170 -0.004 0.000 0.245 274 I C 2.959 179.234 176.117 0.265 0.000 1.102 274 I CA 0.877 62.255 61.300 0.130 0.000 1.385 274 I CB -0.373 37.764 38.000 0.228 0.000 1.064 274 I HN 0.317 nan 8.210 nan 0.000 0.414 275 A N 0.241 123.220 122.820 0.266 0.000 1.883 275 A HA -0.276 4.041 4.320 -0.004 0.000 0.217 275 A C 2.252 179.939 177.584 0.172 0.000 1.186 275 A CA 1.761 53.901 52.037 0.173 0.000 0.624 275 A CB -0.623 18.198 19.000 -0.298 0.000 0.822 275 A HN 0.479 nan 8.150 nan 0.000 0.444 276 Q N -1.398 118.480 119.800 0.130 0.000 2.049 276 Q HA -0.102 4.236 4.340 -0.004 0.000 0.198 276 Q C 2.460 178.491 176.000 0.051 0.000 0.971 276 Q CA 1.354 57.206 55.803 0.082 0.000 0.833 276 Q CB -0.164 28.664 28.738 0.149 0.000 0.896 276 Q HN 0.676 nan 8.270 nan 0.000 0.434 277 R N 0.551 121.064 120.500 0.023 0.000 2.073 277 R HA -0.121 4.217 4.340 -0.004 0.000 0.229 277 R C 0.757 176.981 176.300 -0.126 0.000 1.120 277 R CA 1.579 57.645 56.100 -0.058 0.000 0.967 277 R CB 0.233 30.410 30.300 -0.205 0.000 0.862 277 R HN 0.220 nan 8.270 nan 0.000 0.436 278 D N -1.302 118.983 120.400 -0.191 0.000 2.367 278 D HA -0.016 4.622 4.640 -0.004 0.000 0.207 278 D C 0.293 176.164 176.300 -0.715 0.000 1.034 278 D CA 0.670 54.330 54.000 -0.566 0.000 0.861 278 D CB 0.459 40.660 40.800 -0.998 0.000 0.943 278 D HN 0.335 nan 8.370 nan 0.000 0.515 279 Y N -0.216 120.040 120.300 -0.074 0.000 2.610 279 Y HA 0.129 4.677 4.550 -0.004 0.000 0.254 279 Y C 0.669 176.577 175.900 0.014 0.000 1.110 279 Y CA -0.337 57.774 58.100 0.019 0.000 1.238 279 Y CB 0.496 39.036 38.460 0.133 0.000 1.322 279 Y HN -0.269 nan 8.280 nan 0.000 0.547 280 S N 0.087 115.840 115.700 0.088 0.000 3.533 280 S HA -0.277 4.191 4.470 -0.004 0.000 0.347 280 S C -0.015 174.580 174.600 -0.008 0.000 1.101 280 S CA 0.653 58.877 58.200 0.040 0.000 1.009 280 S CB -1.620 61.620 63.200 0.066 0.000 0.916 280 S HN 0.622 nan 8.310 nan 0.000 0.496 281 W N 2.895 124.027 121.300 -0.279 0.000 2.158 281 W HA 0.439 5.096 4.660 -0.004 0.000 0.339 281 W C 0.499 176.663 176.519 -0.592 0.000 1.294 281 W CA 0.497 57.541 57.345 -0.502 0.000 1.231 281 W CB 0.420 29.396 29.460 -0.807 0.000 1.143 281 W HN 0.324 nan 8.180 nan 0.000 0.571 282 H N 4.375 122.606 119.070 -1.400 0.000 2.930 282 H HA 0.256 4.810 4.556 -0.004 0.000 0.371 282 H C -2.313 171.883 175.328 -1.885 0.000 1.169 282 H CA -1.798 53.532 56.048 -1.197 0.000 1.157 282 H CB 1.723 31.130 29.762 -0.591 0.000 1.789 282 H HN 0.063 nan 8.280 nan 0.000 0.547 283 P HA 0.037 nan 4.420 nan 0.000 0.276 283 P C 0.799 177.841 177.300 -0.431 0.000 1.235 283 P CA 0.050 62.691 63.100 -0.764 0.000 0.772 283 P CB 0.975 32.569 31.700 -0.178 0.000 0.871 284 T N -2.317 112.050 114.554 -0.311 0.000 3.018 284 T HA -0.019 4.329 4.350 -0.004 0.000 0.246 284 T C 1.345 175.985 174.700 -0.101 0.000 1.026 284 T CA 1.025 63.006 62.100 -0.198 0.000 1.081 284 T CB -0.732 68.026 68.868 -0.184 0.000 0.970 284 T HN 0.406 nan 8.240 nan 0.000 0.475 285 T N -0.880 113.640 114.554 -0.057 0.000 3.023 285 T HA 0.465 4.813 4.350 -0.004 0.000 0.249 285 T C 1.437 176.137 174.700 -0.001 0.000 1.050 285 T CA 0.452 62.539 62.100 -0.021 0.000 1.088 285 T CB -0.760 68.107 68.868 -0.001 0.000 0.946 285 T HN 0.624 nan 8.240 nan 0.000 0.480 286 S N 1.459 117.168 115.700 0.016 0.000 2.572 286 S HA 0.272 4.740 4.470 -0.004 0.000 0.267 286 S C 1.215 175.832 174.600 0.028 0.000 1.361 286 S CA -0.123 58.105 58.200 0.046 0.000 1.009 286 S CB 0.211 63.473 63.200 0.102 0.000 0.888 286 S HN 0.463 nan 8.310 nan 0.000 0.553 287 Q N 0.573 120.397 119.800 0.039 0.000 2.061 287 Q HA 0.366 4.704 4.340 -0.004 0.000 0.195 287 Q C 1.113 177.132 176.000 0.030 0.000 0.967 287 Q CA 1.221 57.039 55.803 0.026 0.000 0.829 287 Q CB -0.650 28.104 28.738 0.025 0.000 0.900 287 Q HN 0.836 nan 8.270 nan 0.000 0.450 288 A N 0.375 123.227 122.820 0.053 0.000 2.259 288 A HA 0.570 4.888 4.320 -0.004 0.000 0.278 288 A C 1.135 178.771 177.584 0.087 0.000 1.107 288 A CA 0.329 52.401 52.037 0.058 0.000 0.828 288 A CB 0.163 19.198 19.000 0.058 0.000 1.111 288 A HN 0.260 nan 8.150 nan 0.000 0.498 289 K N -0.058 120.394 120.400 0.087 0.000 2.335 289 K HA 0.435 4.752 4.320 -0.004 0.000 0.195 289 K C 1.012 177.742 176.600 0.217 0.000 1.058 289 K CA 1.148 57.511 56.287 0.128 0.000 0.988 289 K CB -0.456 32.096 32.500 0.087 0.000 0.880 289 K HN 1.350 nan 8.250 nan 0.000 0.513 290 G N 0.575 109.427 108.800 0.087 0.000 2.671 290 G HA2 0.541 4.499 3.960 -0.004 0.000 0.275 290 G HA3 0.541 4.499 3.960 -0.004 0.000 0.275 290 G C -2.819 171.871 174.900 -0.350 0.000 1.368 290 G CA -1.506 43.516 45.100 -0.131 0.000 1.044 290 G HN 0.141 nan 8.290 nan 0.000 0.543 291 P HA 0.244 nan 4.420 nan 0.000 0.268 291 P C -0.294 176.900 177.300 -0.176 0.000 1.204 291 P CA 0.194 62.858 63.100 -0.726 0.000 0.768 291 P CB 1.213 32.375 31.700 -0.898 0.000 0.842 292 S N 2.083 117.803 115.700 0.033 0.000 2.611 292 S HA 0.423 4.890 4.470 -0.004 0.000 0.270 292 S C -2.511 172.157 174.600 0.114 0.000 1.131 292 S CA -1.120 57.114 58.200 0.058 0.000 0.826 292 S CB 1.154 64.393 63.200 0.065 0.000 1.095 292 S HN 0.101 nan 8.310 nan 0.000 0.461 293 P HA -0.119 nan 4.420 nan 0.000 0.215 293 P C 1.940 179.307 177.300 0.111 0.000 1.157 293 P CA 2.912 66.068 63.100 0.092 0.000 0.874 293 P CB -0.542 31.197 31.700 0.064 0.000 0.790 294 Q N 0.401 120.265 119.800 0.107 0.000 2.020 294 Q HA -0.181 4.157 4.340 -0.004 0.000 0.202 294 Q C 2.282 178.383 176.000 0.167 0.000 0.982 294 Q CA 2.967 58.836 55.803 0.111 0.000 0.838 294 Q CB -2.466 26.326 28.738 0.090 0.000 0.899 294 Q HN 0.519 nan 8.270 nan 0.000 0.423 295 T N -0.731 113.970 114.554 0.245 0.000 2.720 295 T HA -0.215 4.133 4.350 -0.004 0.000 0.268 295 T C 1.684 176.623 174.700 0.397 0.000 1.037 295 T CA 1.374 63.713 62.100 0.399 0.000 1.144 295 T CB -0.480 68.770 68.868 0.636 0.000 0.864 295 T HN 0.580 nan 8.240 nan 0.000 0.444 296 N N 1.647 120.578 118.700 0.385 0.000 2.120 296 N HA -0.069 4.669 4.740 -0.004 0.000 0.188 296 N C 1.790 177.384 175.510 0.140 0.000 1.024 296 N CA 1.455 54.698 53.050 0.321 0.000 0.852 296 N CB -0.397 38.269 38.487 0.297 0.000 1.003 296 N HN 0.638 nan 8.380 nan 0.000 0.424 297 K N 1.274 121.745 120.400 0.119 0.000 2.057 297 K HA -0.138 4.179 4.320 -0.004 0.000 0.207 297 K C 1.884 178.509 176.600 0.041 0.000 1.049 297 K CA 1.248 57.569 56.287 0.057 0.000 0.931 297 K CB 0.000 32.526 32.500 0.044 0.000 0.714 297 K HN 0.186 nan 8.250 nan 0.000 0.440 298 E N 0.760 121.011 120.200 0.084 0.000 2.051 298 E HA -0.191 4.156 4.350 -0.004 0.000 0.192 298 E C 2.161 178.755 176.600 -0.010 0.000 0.991 298 E CA 0.891 57.355 56.400 0.106 0.000 0.799 298 E CB -0.081 29.755 29.700 0.227 0.000 0.748 298 E HN 0.355 nan 8.360 nan 0.000 0.449 299 L N 0.296 121.385 121.223 -0.223 0.000 2.042 299 L HA -0.157 4.181 4.340 -0.004 0.000 0.210 299 L C 2.408 179.050 176.870 -0.380 0.000 1.076 299 L CA 1.726 56.095 54.840 -0.786 0.000 0.749 299 L CB -0.731 40.749 42.059 -0.964 0.000 0.893 299 L HN 0.342 nan 8.230 nan 0.000 0.432 300 G N -0.472 108.254 108.800 -0.124 0.000 2.440 300 G HA2 -0.302 3.656 3.960 -0.004 0.000 0.218 300 G HA3 -0.302 3.656 3.960 -0.004 0.000 0.218 300 G C 1.312 176.195 174.900 -0.029 0.000 1.154 300 G CA 0.759 45.855 45.100 -0.007 0.000 0.767 300 G HN 0.395 nan 8.290 nan 0.000 0.552 301 N N 0.074 118.751 118.700 -0.039 0.000 2.244 301 N HA -0.080 4.658 4.740 -0.004 0.000 0.183 301 N C 1.811 177.269 175.510 -0.086 0.000 1.016 301 N CA 0.767 53.800 53.050 -0.029 0.000 0.866 301 N CB -0.390 38.101 38.487 0.008 0.000 0.980 301 N HN 0.365 nan 8.380 nan 0.000 0.430 302 F N 1.190 120.939 119.950 -0.334 0.000 2.095 302 F HA -0.106 4.419 4.527 -0.003 0.000 0.298 302 F C 1.945 177.361 175.800 -0.640 0.000 1.104 302 F CA 1.321 59.022 58.000 -0.498 0.000 1.232 302 F CB -0.687 37.834 39.000 -0.799 0.000 0.987 302 F HN -0.111 nan 8.300 nan 0.000 0.475 303 F N 0.192 119.711 119.950 -0.718 0.000 2.186 303 F HA -0.088 4.437 4.527 -0.004 0.000 0.299 303 F C 2.647 178.071 175.800 -0.627 0.000 1.090 303 F CA 1.106 58.490 58.000 -1.026 0.000 1.307 303 F CB -0.452 38.057 39.000 -0.819 0.000 1.019 303 F HN -0.178 nan 8.300 nan 0.000 0.489 304 R N -0.412 119.994 120.500 -0.156 0.000 2.073 304 R HA -0.163 4.175 4.340 -0.004 0.000 0.234 304 R C 2.551 178.795 176.300 -0.093 0.000 1.134 304 R CA 1.506 57.574 56.100 -0.053 0.000 0.952 304 R CB -0.638 29.657 30.300 -0.009 0.000 0.850 304 R HN 0.157 nan 8.270 nan 0.000 0.433 305 S N 0.648 116.242 115.700 -0.176 0.000 2.382 305 S HA -0.123 4.345 4.470 -0.004 0.000 0.228 305 S C 1.853 176.320 174.600 -0.223 0.000 1.027 305 S CA 0.985 59.092 58.200 -0.156 0.000 0.991 305 S CB -0.086 63.026 63.200 -0.147 0.000 0.823 305 S HN 0.237 nan 8.310 nan 0.000 0.469 306 L N 0.103 121.043 121.223 -0.472 0.000 2.044 306 L HA 0.165 4.503 4.340 -0.004 0.000 0.205 306 L C 1.849 178.587 176.870 -0.220 0.000 1.075 306 L CA 1.649 56.169 54.840 -0.533 0.000 0.747 306 L CB -0.598 40.787 42.059 -1.123 0.000 0.903 306 L HN 0.442 nan 8.230 nan 0.000 0.435 307 W N -0.063 121.144 121.300 -0.155 0.000 2.872 307 W HA 0.548 5.205 4.660 -0.004 0.000 0.266 307 W C 1.264 177.878 176.519 0.157 0.000 1.276 307 W CA 0.698 57.994 57.345 -0.082 0.000 1.471 307 W CB -1.163 28.104 29.460 -0.322 0.000 1.071 307 W HN 0.333 nan 8.180 nan 0.000 0.619 308 G N 0.389 109.368 108.800 0.297 0.000 2.548 308 G HA2 -0.228 3.729 3.960 -0.004 0.000 0.208 308 G HA3 -0.228 3.729 3.960 -0.004 0.000 0.208 308 G C -2.035 173.002 174.900 0.228 0.000 1.308 308 G CA -0.350 44.915 45.100 0.275 0.000 0.924 308 G HN -0.170 nan 8.290 nan 0.000 0.540 309 P HA 0.066 nan 4.420 nan 0.000 0.225 309 P C 0.592 177.946 177.300 0.090 0.000 1.148 309 P CA 1.322 64.496 63.100 0.124 0.000 0.779 309 P CB -0.068 31.710 31.700 0.131 0.000 0.780 310 Y N -1.905 118.459 120.300 0.107 0.000 2.720 310 Y HA 0.462 5.009 4.550 -0.004 0.000 0.277 310 Y C 1.879 177.917 175.900 0.230 0.000 1.144 310 Y CA -0.689 57.479 58.100 0.112 0.000 1.221 310 Y CB -0.780 37.689 38.460 0.015 0.000 1.163 310 Y HN -0.116 nan 8.280 nan 0.000 0.537 311 A N 0.107 123.080 122.820 0.255 0.000 1.948 311 A HA -0.200 4.118 4.320 -0.004 0.000 0.220 311 A C 2.552 180.172 177.584 0.059 0.000 1.177 311 A CA 2.115 54.270 52.037 0.196 0.000 0.636 311 A CB -1.071 18.072 19.000 0.238 0.000 0.815 311 A HN 0.572 nan 8.150 nan 0.000 0.449 312 G N -1.505 107.337 108.800 0.070 0.000 2.446 312 G HA2 -0.244 3.714 3.960 -0.004 0.000 0.217 312 G HA3 -0.244 3.714 3.960 -0.004 0.000 0.217 312 G C 1.285 176.192 174.900 0.011 0.000 1.168 312 G CA 1.068 46.172 45.100 0.007 0.000 0.771 312 G HN 0.623 nan 8.290 nan 0.000 0.551 313 W N 1.148 122.375 121.300 -0.121 0.000 2.358 313 W HA 0.157 4.815 4.660 -0.003 0.000 0.303 313 W C 3.010 179.231 176.519 -0.496 0.000 1.208 313 W CA 1.084 58.390 57.345 -0.065 0.000 1.274 313 W CB -0.833 28.855 29.460 0.380 0.000 1.138 313 W HN 0.289 nan 8.180 nan 0.000 0.515 314 A N -0.168 122.054 122.820 -0.997 0.000 1.908 314 A HA -0.278 4.039 4.320 -0.004 0.000 0.218 314 A C 2.085 178.936 177.584 -1.221 0.000 1.181 314 A CA 1.921 52.712 52.037 -2.077 0.000 0.627 314 A CB -1.017 16.044 19.000 -3.231 0.000 0.818 314 A HN 0.354 nan 8.150 nan 0.000 0.445 315 Q N 0.119 119.444 119.800 -0.792 0.000 2.096 315 Q HA -0.208 4.129 4.340 -0.004 0.000 0.204 315 Q C 2.138 177.988 176.000 -0.249 0.000 0.982 315 Q CA 2.146 57.714 55.803 -0.392 0.000 0.850 315 Q CB -0.481 28.137 28.738 -0.199 0.000 0.901 315 Q HN 0.568 nan 8.270 nan 0.000 0.422 316 A N 0.121 122.795 122.820 -0.244 0.000 1.972 316 A HA -0.095 4.223 4.320 -0.004 0.000 0.219 316 A C 2.325 179.865 177.584 -0.074 0.000 1.169 316 A CA 1.454 53.406 52.037 -0.143 0.000 0.635 316 A CB -0.517 18.369 19.000 -0.190 0.000 0.810 316 A HN 0.274 nan 8.150 nan 0.000 0.446 317 V N 0.172 120.003 119.914 -0.139 0.000 2.270 317 V HA -0.236 3.882 4.120 -0.004 0.000 0.245 317 V C 2.550 178.523 176.094 -0.202 0.000 1.043 317 V CA 1.916 64.150 62.300 -0.110 0.000 1.014 317 V CB -0.755 30.994 31.823 -0.124 0.000 0.645 317 V HN 0.574 nan 8.190 nan 0.000 0.447 318 L N -1.335 119.759 121.223 -0.215 0.000 2.056 318 L HA -0.141 4.196 4.340 -0.004 0.000 0.207 318 L C 2.407 179.195 176.870 -0.136 0.000 1.078 318 L CA 1.791 56.525 54.840 -0.177 0.000 0.749 318 L CB -0.697 41.353 42.059 -0.014 0.000 0.901 318 L HN 0.339 nan 8.230 nan 0.000 0.433 319 F N 1.194 121.021 119.950 -0.205 0.000 2.026 319 F HA -0.280 4.245 4.527 -0.004 0.000 0.296 319 F C 2.740 178.392 175.800 -0.247 0.000 1.133 319 F CA 2.105 59.980 58.000 -0.208 0.000 1.188 319 F CB -0.255 38.629 39.000 -0.193 0.000 0.968 319 F HN -0.076 nan 8.300 nan 0.000 0.476 320 S N 0.381 116.108 115.700 0.045 0.000 2.387 320 S HA -0.242 4.226 4.470 -0.004 0.000 0.230 320 S C 2.139 176.602 174.600 -0.229 0.000 1.035 320 S CA 1.128 59.300 58.200 -0.048 0.000 1.014 320 S CB -0.892 62.326 63.200 0.030 0.000 0.836 320 S HN 0.563 nan 8.310 nan 0.000 0.466 321 A N 0.935 123.515 122.820 -0.400 0.000 2.066 321 A HA -0.064 4.254 4.320 -0.004 0.000 0.218 321 A C 1.851 179.098 177.584 -0.562 0.000 1.157 321 A CA 1.373 52.902 52.037 -0.847 0.000 0.670 321 A CB -0.417 17.839 19.000 -1.240 0.000 0.804 321 A HN 0.390 nan 8.150 nan 0.000 0.453 322 D N 0.067 120.221 120.400 -0.410 0.000 2.103 322 D HA -0.061 4.577 4.640 -0.004 0.000 0.199 322 D C 1.860 178.016 176.300 -0.239 0.000 0.978 322 D CA 0.899 54.730 54.000 -0.283 0.000 0.829 322 D CB -0.206 40.441 40.800 -0.255 0.000 0.981 322 D HN 0.373 nan 8.370 nan 0.000 0.464 323 L N 0.087 121.074 121.223 -0.394 0.000 2.129 323 L HA -0.125 4.213 4.340 -0.004 0.000 0.212 323 L C 1.580 178.405 176.870 -0.075 0.000 1.087 323 L CA 0.890 55.585 54.840 -0.241 0.000 0.757 323 L CB -0.369 41.526 42.059 -0.273 0.000 0.896 323 L HN -0.046 nan 8.230 nan 0.000 0.434 324 R N 1.283 121.739 120.500 -0.074 0.000 4.902 324 R HA 0.200 4.537 4.340 -0.004 0.000 0.201 324 R C 0.148 176.477 176.300 0.047 0.000 2.020 324 R CA 0.350 56.477 56.100 0.045 0.000 1.674 324 R CB -0.430 29.980 30.300 0.183 0.000 1.349 324 R HN 0.465 nan 8.270 nan 0.000 0.813 325 Q N 0.000 119.819 119.800 0.031 0.000 2.315 325 Q HA 0.000 4.338 4.340 -0.004 0.000 0.214 325 Q CA 0.000 55.831 55.803 0.046 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