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 1vkd_1_E DATA FIRST_RESID 2 DATA SEQUENCE KVFTEKIPNI PWEERPEGYT GPVWRYSKNP IIGRNPVPKG ARVFNSAVVP DATA SEQUENCE YNGEFVGVFR IDHKNTRPFL HFGRSKDGIN WEIEPEEIQW VDVNGEPFQP DATA SEQUENCE SYAYDPRVVK IEDTYYITFC TDDHGPTIGV GXTKDFKTFV RLPNAYVPFN DATA SEQUENCE RNGVLFPRKI NGKYVXLNRP SDNGHTPFGD IFLSESPDXI HWGNHRFVLG DATA SEQUENCE RSSYNWWENL KIGAGPYPIE TSEGWLLIYH GVTLTCNGYV YSFGAALLDL DATA SEQUENCE DDPSKVLYRS RYYLLTPEEE YETVGFVPNV VFPCAALCDA DTGRVAIYYG DATA SEQUENCE AADTHVALAF GYIDEIVDFV KRNS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.415 176.600 -0.308 0.000 0.988 2 K CA 0.000 56.131 56.287 -0.260 0.000 0.838 2 K CB 0.000 32.270 32.500 -0.384 0.000 1.064 3 V N 4.451 124.150 119.914 -0.359 0.000 2.483 3 V HA 0.515 4.635 4.120 -0.000 0.000 0.297 3 V C -0.879 175.045 176.094 -0.285 0.000 1.027 3 V CA -0.581 61.597 62.300 -0.203 0.000 0.855 3 V CB 1.290 33.094 31.823 -0.032 0.000 0.995 3 V HN 0.646 nan 8.190 nan 0.000 0.424 4 F N 3.761 123.741 119.950 0.050 0.000 2.509 4 F HA 0.479 5.006 4.527 -0.000 0.000 0.344 4 F C 1.078 176.954 175.800 0.126 0.000 1.197 4 F CA -0.301 57.739 58.000 0.066 0.000 1.294 4 F CB 0.408 39.427 39.000 0.031 0.000 1.643 4 F HN 0.608 nan 8.300 nan 0.000 0.596 5 T N -2.900 111.788 114.554 0.223 0.000 2.742 5 T HA 0.501 4.851 4.350 -0.000 0.000 0.282 5 T C -0.222 174.586 174.700 0.180 0.000 1.025 5 T CA -1.185 61.057 62.100 0.238 0.000 1.020 5 T CB 1.355 70.366 68.868 0.238 0.000 1.317 5 T HN 0.204 nan 8.240 nan 0.000 0.538 6 E N 0.627 120.941 120.200 0.190 0.000 2.392 6 E HA 0.237 4.587 4.350 -0.000 0.000 0.259 6 E C -0.378 176.292 176.600 0.117 0.000 1.108 6 E CA -0.537 55.952 56.400 0.149 0.000 0.916 6 E CB 0.600 30.399 29.700 0.166 0.000 0.989 6 E HN 0.384 nan 8.360 nan 0.000 0.432 7 K N 1.908 122.358 120.400 0.084 0.000 2.379 7 K HA 0.206 4.526 4.320 -0.000 0.000 0.284 7 K C -0.215 176.430 176.600 0.076 0.000 1.044 7 K CA 0.347 56.672 56.287 0.063 0.000 0.974 7 K CB 0.308 32.832 32.500 0.040 0.000 0.962 7 K HN 0.367 nan 8.250 nan 0.000 0.474 8 I N 5.543 126.165 120.570 0.087 0.000 2.782 8 I HA 0.131 4.301 4.170 -0.000 0.000 0.279 8 I C -1.689 174.490 176.117 0.104 0.000 1.247 8 I CA -1.828 59.547 61.300 0.124 0.000 1.062 8 I CB 1.299 39.433 38.000 0.224 0.000 1.421 8 I HN 0.428 nan 8.210 nan 0.000 0.558 9 P HA -0.156 nan 4.420 nan 0.000 0.218 9 P C 0.645 177.987 177.300 0.070 0.000 1.148 9 P CA 1.513 64.637 63.100 0.040 0.000 0.822 9 P CB -0.031 31.684 31.700 0.025 0.000 0.784 10 N N -0.208 118.575 118.700 0.138 0.000 2.295 10 N HA 0.027 4.767 4.740 -0.000 0.000 0.221 10 N C 0.439 176.160 175.510 0.351 0.000 1.129 10 N CA -0.731 52.443 53.050 0.207 0.000 0.836 10 N CB -1.123 37.485 38.487 0.201 0.000 1.040 10 N HN 0.183 nan 8.380 nan 0.000 0.494 11 I N 1.891 122.637 120.570 0.294 0.000 2.845 11 I HA -0.030 4.140 4.170 -0.000 0.000 0.296 11 I C -1.753 174.408 176.117 0.074 0.000 1.216 11 I CA -0.976 60.454 61.300 0.217 0.000 1.438 11 I CB 0.525 38.624 38.000 0.164 0.000 1.342 11 I HN 0.048 nan 8.210 nan 0.000 0.577 12 P HA -0.060 nan 4.420 nan 0.000 0.264 12 P C -1.238 176.098 177.300 0.060 0.000 1.183 12 P CA 0.301 63.369 63.100 -0.054 0.000 0.763 12 P CB 0.250 31.892 31.700 -0.096 0.000 0.807 13 W N 2.721 123.716 121.300 -0.509 0.000 3.296 13 W HA 0.371 5.031 4.660 -0.000 0.000 0.314 13 W C -1.682 174.280 176.519 -0.928 0.000 1.238 13 W CA -0.612 56.189 57.345 -0.907 0.000 1.193 13 W CB 2.635 31.851 29.460 -0.407 0.000 1.383 13 W HN 0.397 nan 8.180 nan 0.000 0.545 14 E N 2.974 121.927 120.200 -2.077 0.000 2.304 14 E HA 0.195 4.545 4.350 -0.000 0.000 0.277 14 E C -1.198 174.821 176.600 -0.969 0.000 0.898 14 E CA -0.453 55.344 56.400 -1.005 0.000 0.764 14 E CB 2.167 31.654 29.700 -0.355 0.000 1.216 14 E HN 0.390 nan 8.360 nan 0.000 0.419 15 E N 1.843 121.791 120.200 -0.421 0.000 2.418 15 E HA 0.022 4.372 4.350 -0.000 0.000 0.261 15 E C -0.051 176.306 176.600 -0.406 0.000 1.070 15 E CA 0.008 56.305 56.400 -0.172 0.000 0.931 15 E CB 0.528 30.233 29.700 0.008 0.000 0.954 15 E HN 0.353 nan 8.360 nan 0.000 0.439 16 R N 2.875 122.836 120.500 -0.899 0.000 2.590 16 R HA 0.165 4.505 4.340 -0.000 0.000 0.274 16 R C -2.180 173.667 176.300 -0.755 0.000 1.061 16 R CA -1.356 53.696 56.100 -1.747 0.000 1.081 16 R CB -0.092 28.902 30.300 -2.178 0.000 0.984 16 R HN 0.179 nan 8.270 nan 0.000 0.448 17 P HA -0.089 nan 4.420 nan 0.000 0.265 17 P C -0.910 176.296 177.300 -0.157 0.000 1.187 17 P CA 0.096 63.038 63.100 -0.263 0.000 0.766 17 P CB 0.499 32.101 31.700 -0.165 0.000 0.820 18 E N 2.492 122.636 120.200 -0.094 0.000 2.558 18 E HA 0.156 4.506 4.350 -0.000 0.000 0.255 18 E C 1.234 177.823 176.600 -0.020 0.000 0.968 18 E CA 1.131 57.497 56.400 -0.056 0.000 0.939 18 E CB -0.926 28.750 29.700 -0.040 0.000 0.921 18 E HN 0.731 nan 8.360 nan 0.000 0.477 19 G N 3.478 112.268 108.800 -0.017 0.000 2.168 19 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.263 19 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.263 19 G C -0.096 174.810 174.900 0.010 0.000 0.977 19 G CA 0.435 45.532 45.100 -0.006 0.000 0.659 19 G HN 0.676 nan 8.290 nan 0.000 0.533 20 Y N 2.251 122.482 120.300 -0.114 0.000 2.465 20 Y HA 0.378 4.928 4.550 -0.000 0.000 0.331 20 Y C 1.970 177.829 175.900 -0.068 0.000 1.102 20 Y CA 1.087 59.125 58.100 -0.103 0.000 1.358 20 Y CB 0.953 39.309 38.460 -0.173 0.000 1.213 20 Y HN 0.229 nan 8.280 nan 0.000 0.525 21 T N 1.249 115.584 114.554 -0.364 0.000 3.044 21 T HA 0.229 4.578 4.350 -0.000 0.000 0.255 21 T C 1.060 175.678 174.700 -0.136 0.000 1.073 21 T CA 0.323 62.308 62.100 -0.192 0.000 1.125 21 T CB -0.377 68.386 68.868 -0.175 0.000 0.908 21 T HN 0.733 nan 8.240 nan 0.000 0.480 22 G N 2.597 111.168 108.800 -0.382 0.000 2.606 22 G HA2 0.418 4.378 3.960 -0.000 0.000 0.252 22 G HA3 0.418 4.378 3.960 -0.000 0.000 0.252 22 G C -1.275 173.796 174.900 0.286 0.000 1.206 22 G CA -1.138 43.934 45.100 -0.046 0.000 0.861 22 G HN 0.124 nan 8.290 nan 0.000 0.561 23 P HA 0.042 nan 4.420 nan 0.000 0.225 23 P C 0.150 177.570 177.300 0.199 0.000 1.156 23 P CA 0.495 63.652 63.100 0.096 0.000 0.787 23 P CB 0.462 31.970 31.700 -0.320 0.000 0.802 24 V N 0.360 120.373 119.914 0.165 0.000 2.686 24 V HA 0.436 4.556 4.120 -0.000 0.000 0.306 24 V C -1.341 174.820 176.094 0.111 0.000 1.065 24 V CA -0.697 61.563 62.300 -0.066 0.000 0.894 24 V CB 2.173 33.887 31.823 -0.181 0.000 1.004 24 V HN 0.129 nan 8.190 nan 0.000 0.424 25 W N 2.997 124.196 121.300 -0.169 0.000 2.864 25 W HA 0.840 5.501 4.660 0.000 0.000 0.343 25 W C -0.408 176.002 176.519 -0.181 0.000 1.109 25 W CA -1.189 55.941 57.345 -0.359 0.000 1.192 25 W CB 0.889 29.884 29.460 -0.775 0.000 1.426 25 W HN 0.346 nan 8.180 nan 0.000 0.529 26 R N 1.551 122.083 120.500 0.054 0.000 2.594 26 R HA 0.090 4.430 4.340 -0.000 0.000 0.272 26 R C -0.551 175.865 176.300 0.194 0.000 1.074 26 R CA -0.811 55.345 56.100 0.093 0.000 1.105 26 R CB 0.368 30.785 30.300 0.196 0.000 1.008 26 R HN 0.563 nan 8.270 nan 0.000 0.472 27 Y N 2.256 122.536 120.300 -0.033 0.000 2.650 27 Y HA -0.136 4.414 4.550 -0.000 0.000 0.331 27 Y C 1.413 177.363 175.900 0.084 0.000 1.165 27 Y CA -0.076 58.102 58.100 0.131 0.000 1.473 27 Y CB 0.492 38.962 38.460 0.016 0.000 1.224 27 Y HN 0.777 nan 8.280 nan 0.000 0.533 28 S N 3.753 119.347 115.700 -0.176 0.000 2.440 28 S HA -0.170 4.300 4.470 -0.000 0.000 0.238 28 S C 1.053 175.387 174.600 -0.443 0.000 1.010 28 S CA 1.420 59.472 58.200 -0.247 0.000 0.972 28 S CB -0.218 62.878 63.200 -0.173 0.000 0.774 28 S HN 0.762 nan 8.310 nan 0.000 0.501 29 K N 1.071 120.874 120.400 -0.995 0.000 2.437 29 K HA 0.264 4.584 4.320 -0.000 0.000 0.205 29 K C -0.453 175.854 176.600 -0.489 0.000 1.026 29 K CA -0.397 55.456 56.287 -0.723 0.000 1.153 29 K CB -0.005 32.067 32.500 -0.713 0.000 0.863 29 K HN 0.278 nan 8.250 nan 0.000 0.502 30 N N 3.207 121.653 118.700 -0.423 0.000 2.374 30 N HA 0.036 4.776 4.740 -0.000 0.000 0.241 30 N C -2.276 172.803 175.510 -0.718 0.000 1.262 30 N CA -0.811 51.943 53.050 -0.493 0.000 0.880 30 N CB 0.234 38.335 38.487 -0.643 0.000 1.105 30 N HN 0.098 nan 8.380 nan 0.000 0.438 31 P HA 0.197 nan 4.420 nan 0.000 0.278 31 P C 0.774 177.935 177.300 -0.231 0.000 1.258 31 P CA -0.348 62.386 63.100 -0.611 0.000 0.811 31 P CB 0.792 32.119 31.700 -0.623 0.000 1.063 32 I N -1.342 119.178 120.570 -0.084 0.000 2.852 32 I HA 0.356 4.526 4.170 -0.000 0.000 0.264 32 I C 0.921 177.076 176.117 0.063 0.000 1.179 32 I CA 0.592 61.929 61.300 0.063 0.000 1.480 32 I CB 0.188 38.289 38.000 0.168 0.000 1.111 32 I HN 0.147 nan 8.210 nan 0.000 0.441 33 I N -0.537 120.053 120.570 0.033 0.000 3.021 33 I HA 0.618 4.788 4.170 -0.000 0.000 0.305 33 I C -0.111 176.046 176.117 0.066 0.000 1.434 33 I CA -0.251 61.065 61.300 0.027 0.000 0.969 33 I CB 2.007 39.998 38.000 -0.015 0.000 1.328 33 I HN 0.171 nan 8.210 nan 0.000 0.486 34 G N 3.596 112.432 108.800 0.059 0.000 3.249 34 G HA2 0.207 4.167 3.960 -0.000 0.000 0.124 34 G HA3 0.207 4.167 3.960 -0.000 0.000 0.124 34 G C -0.765 174.125 174.900 -0.017 0.000 1.128 34 G CA -0.646 44.501 45.100 0.079 0.000 1.461 34 G HN 0.500 nan 8.290 nan 0.000 0.683 35 R N 1.698 122.196 120.500 -0.004 0.000 2.490 35 R HA 0.292 4.632 4.340 -0.000 0.000 0.280 35 R C -0.143 176.125 176.300 -0.055 0.000 1.077 35 R CA -0.067 56.000 56.100 -0.054 0.000 1.065 35 R CB 0.183 30.463 30.300 -0.034 0.000 1.003 35 R HN 0.542 nan 8.270 nan 0.000 0.470 36 N N 2.264 120.916 118.700 -0.080 0.000 2.686 36 N HA -0.137 4.603 4.740 -0.000 0.000 0.261 36 N C -1.859 173.593 175.510 -0.097 0.000 1.001 36 N CA 0.371 53.367 53.050 -0.090 0.000 0.764 36 N CB -0.588 37.857 38.487 -0.070 0.000 0.898 36 N HN 0.578 nan 8.380 nan 0.000 0.544 37 P HA -0.045 nan 4.420 nan 0.000 0.222 37 P C 0.756 177.962 177.300 -0.155 0.000 1.153 37 P CA 1.096 64.113 63.100 -0.139 0.000 0.798 37 P CB 0.427 32.017 31.700 -0.183 0.000 0.796 38 V N -6.650 113.155 119.914 -0.182 0.000 3.159 38 V HA 0.468 4.588 4.120 -0.000 0.000 0.308 38 V C -2.205 173.783 176.094 -0.176 0.000 1.190 38 V CA -2.239 59.956 62.300 -0.174 0.000 1.037 38 V CB 1.105 32.800 31.823 -0.212 0.000 1.060 38 V HN -0.394 nan 8.190 nan 0.000 0.437 39 P HA -0.042 nan 4.420 nan 0.000 0.216 39 P C 1.059 178.249 177.300 -0.184 0.000 1.150 39 P CA 1.645 64.663 63.100 -0.137 0.000 0.837 39 P CB 0.116 31.752 31.700 -0.106 0.000 0.786 40 K N -1.168 119.064 120.400 -0.280 0.000 2.404 40 K HA 0.186 4.505 4.320 -0.000 0.000 0.194 40 K C 1.095 177.391 176.600 -0.508 0.000 1.023 40 K CA -0.076 55.965 56.287 -0.409 0.000 1.094 40 K CB 0.136 32.280 32.500 -0.594 0.000 0.841 40 K HN 0.092 nan 8.250 nan 0.000 0.523 41 G N -0.076 108.490 108.800 -0.390 0.000 2.348 41 G HA2 0.403 4.363 3.960 -0.000 0.000 0.312 41 G HA3 0.403 4.363 3.960 -0.000 0.000 0.312 41 G C 0.498 175.297 174.900 -0.168 0.000 1.126 41 G CA -0.399 44.526 45.100 -0.292 0.000 0.865 41 G HN 0.114 nan 8.290 nan 0.000 0.474 42 A N 2.971 125.724 122.820 -0.111 0.000 1.871 42 A HA 0.429 4.749 4.320 -0.000 0.000 0.211 42 A C 1.281 178.794 177.584 -0.120 0.000 1.207 42 A CA 0.616 52.584 52.037 -0.113 0.000 0.620 42 A CB 0.226 19.149 19.000 -0.128 0.000 0.860 42 A HN 0.575 nan 8.150 nan 0.000 0.450 43 R N -1.879 118.567 120.500 -0.090 0.000 2.548 43 R HA 0.513 4.853 4.340 -0.000 0.000 0.280 43 R C -1.771 174.583 176.300 0.090 0.000 1.061 43 R CA -0.286 55.785 56.100 -0.048 0.000 0.915 43 R CB 2.609 32.816 30.300 -0.155 0.000 1.210 43 R HN 0.138 nan 8.270 nan 0.000 0.442 44 V N 5.253 125.207 119.914 0.068 0.000 2.398 44 V HA 0.603 4.723 4.120 -0.000 0.000 0.286 44 V C -0.894 175.322 176.094 0.204 0.000 1.026 44 V CA -0.110 62.222 62.300 0.054 0.000 0.868 44 V CB 1.031 32.797 31.823 -0.095 0.000 0.982 44 V HN 0.835 nan 8.190 nan 0.000 0.443 45 F N 3.082 123.009 119.950 -0.039 0.000 3.083 45 F HA 0.517 5.044 4.527 -0.000 0.000 0.355 45 F C -0.097 175.707 175.800 0.007 0.000 1.194 45 F CA -0.945 57.041 58.000 -0.024 0.000 1.027 45 F CB -0.746 38.215 39.000 -0.066 0.000 1.386 45 F HN 0.400 nan 8.300 nan 0.000 0.513 46 N N 1.201 119.708 118.700 -0.322 0.000 2.314 46 N HA 0.645 5.385 4.740 -0.000 0.000 0.304 46 N C -1.109 174.294 175.510 -0.179 0.000 1.073 46 N CA -0.627 52.324 53.050 -0.166 0.000 0.822 46 N CB 1.891 40.256 38.487 -0.203 0.000 1.280 46 N HN 0.210 nan 8.380 nan 0.000 0.489 47 S N -0.092 115.456 115.700 -0.252 0.000 2.673 47 S HA 0.582 5.052 4.470 -0.000 0.000 0.256 47 S C -0.940 173.321 174.600 -0.565 0.000 1.141 47 S CA -0.943 56.843 58.200 -0.690 0.000 1.109 47 S CB 1.071 63.907 63.200 -0.606 0.000 1.101 47 S HN 0.622 nan 8.310 nan 0.000 0.471 48 A N 3.532 126.025 122.820 -0.544 0.000 2.391 48 A HA 0.675 4.994 4.320 -0.000 0.000 0.316 48 A C -0.178 177.193 177.584 -0.356 0.000 1.381 48 A CA -0.572 51.303 52.037 -0.271 0.000 0.998 48 A CB -0.007 18.953 19.000 -0.067 0.000 1.147 48 A HN 0.897 nan 8.150 nan 0.000 0.545 49 V N 3.782 123.498 119.914 -0.329 0.000 2.483 49 V HA 0.624 4.744 4.120 -0.000 0.000 0.295 49 V C 0.130 176.284 176.094 0.099 0.000 1.035 49 V CA -0.352 61.806 62.300 -0.237 0.000 0.896 49 V CB 1.453 32.945 31.823 -0.552 0.000 0.986 49 V HN 0.915 nan 8.190 nan 0.000 0.447 50 V N 2.700 122.740 119.914 0.210 0.000 3.078 50 V HA 0.747 4.867 4.120 -0.000 0.000 0.311 50 V C -2.966 173.346 176.094 0.363 0.000 1.138 50 V CA -2.909 59.599 62.300 0.348 0.000 1.007 50 V CB 2.087 34.163 31.823 0.421 0.000 1.045 50 V HN 0.650 nan 8.190 nan 0.000 0.432 51 P HA 0.383 nan 4.420 nan 0.000 0.271 51 P C -1.623 175.786 177.300 0.181 0.000 1.218 51 P CA 0.309 63.491 63.100 0.136 0.000 0.780 51 P CB 0.064 31.840 31.700 0.127 0.000 0.901 52 Y N 2.062 122.275 120.300 -0.145 0.000 2.348 52 Y HA 0.243 4.793 4.550 -0.000 0.000 0.321 52 Y C 0.124 175.965 175.900 -0.099 0.000 1.163 52 Y CA -0.534 57.524 58.100 -0.070 0.000 1.070 52 Y CB 0.956 39.313 38.460 -0.172 0.000 1.250 52 Y HN 0.487 nan 8.280 nan 0.000 0.425 53 N N 4.432 122.813 118.700 -0.532 0.000 2.727 53 N HA -0.226 4.513 4.740 -0.000 0.000 0.249 53 N C 0.828 176.196 175.510 -0.236 0.000 1.048 53 N CA 1.524 54.325 53.050 -0.416 0.000 0.714 53 N CB -0.882 37.334 38.487 -0.452 0.000 0.959 53 N HN 1.491 nan 8.380 nan 0.000 0.544 54 G N -0.971 107.692 108.800 -0.227 0.000 2.184 54 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.264 54 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.264 54 G C 0.102 174.811 174.900 -0.318 0.000 0.975 54 G CA 1.216 46.187 45.100 -0.215 0.000 0.642 54 G HN 0.626 nan 8.290 nan 0.000 0.536 55 E N -1.805 118.149 120.200 -0.411 0.000 2.469 55 E HA 0.782 5.132 4.350 -0.000 0.000 0.237 55 E C -1.063 175.023 176.600 -0.857 0.000 0.840 55 E CA -1.059 55.032 56.400 -0.516 0.000 0.894 55 E CB 0.991 30.586 29.700 -0.173 0.000 1.681 55 E HN 0.105 nan 8.360 nan 0.000 0.401 56 F N 0.792 120.714 119.950 -0.045 0.000 2.551 56 F HA 0.493 5.020 4.527 -0.000 0.000 0.316 56 F C -0.230 175.562 175.800 -0.014 0.000 1.089 56 F CA -0.981 57.018 58.000 -0.003 0.000 0.915 56 F CB 1.761 40.754 39.000 -0.012 0.000 1.186 56 F HN 0.177 nan 8.300 nan 0.000 0.456 57 V N -0.542 119.484 119.914 0.186 0.000 3.074 57 V HA 1.109 5.229 4.120 -0.000 0.000 0.314 57 V C -0.506 175.625 176.094 0.062 0.000 1.117 57 V CA -0.770 61.546 62.300 0.027 0.000 1.014 57 V CB 1.566 33.148 31.823 -0.403 0.000 1.057 57 V HN 1.053 nan 8.190 nan 0.000 0.438 58 G N 0.018 108.734 108.800 -0.140 0.000 2.692 58 G HA2 0.619 4.579 3.960 -0.000 0.000 0.291 58 G HA3 0.619 4.579 3.960 -0.000 0.000 0.291 58 G C -1.784 172.889 174.900 -0.377 0.000 1.423 58 G CA -0.663 44.161 45.100 -0.460 0.000 0.843 58 G HN 1.066 nan 8.290 nan 0.000 0.486 59 V N 0.764 120.438 119.914 -0.400 0.000 2.398 59 V HA 0.583 4.703 4.120 -0.000 0.000 0.286 59 V C -0.974 174.827 176.094 -0.487 0.000 1.026 59 V CA -0.454 61.749 62.300 -0.161 0.000 0.868 59 V CB 0.777 32.653 31.823 0.088 0.000 0.982 59 V HN 0.507 nan 8.190 nan 0.000 0.443 60 F N 3.483 123.378 119.950 -0.091 0.000 2.482 60 F HA 0.552 5.079 4.527 -0.000 0.000 0.331 60 F C 0.480 176.226 175.800 -0.090 0.000 1.115 60 F CA -0.711 57.195 58.000 -0.158 0.000 0.955 60 F CB 1.508 40.368 39.000 -0.235 0.000 1.136 60 F HN 0.313 nan 8.300 nan 0.000 0.452 61 R N 4.944 125.426 120.500 -0.029 0.000 2.248 61 R HA 0.483 4.823 4.340 -0.000 0.000 0.328 61 R C -1.267 174.934 176.300 -0.165 0.000 1.067 61 R CA -0.017 56.012 56.100 -0.118 0.000 0.924 61 R CB 0.069 30.171 30.300 -0.330 0.000 1.013 61 R HN 0.747 nan 8.270 nan 0.000 0.454 62 I N 4.276 124.847 120.570 0.002 0.000 2.410 62 I HA 0.167 4.337 4.170 -0.000 0.000 0.286 62 I C -0.626 175.590 176.117 0.164 0.000 1.009 62 I CA -1.022 60.276 61.300 -0.003 0.000 1.111 62 I CB 1.890 39.778 38.000 -0.186 0.000 1.262 62 I HN 0.424 nan 8.210 nan 0.000 0.443 63 D N 5.545 126.020 120.400 0.126 0.000 2.383 63 D HA 0.182 4.822 4.640 -0.000 0.000 0.252 63 D C 0.333 176.765 176.300 0.220 0.000 1.166 63 D CA 0.344 54.431 54.000 0.145 0.000 0.879 63 D CB 0.617 41.416 40.800 -0.003 0.000 1.164 63 D HN 0.413 nan 8.370 nan 0.000 0.462 64 H N 1.010 120.140 119.070 0.099 0.000 2.408 64 H HA 0.151 4.707 4.556 -0.000 0.000 0.345 64 H C 0.828 176.140 175.328 -0.026 0.000 1.547 64 H CA -0.562 55.485 56.048 -0.002 0.000 1.447 64 H CB 1.085 30.827 29.762 -0.034 0.000 1.686 64 H HN 0.196 nan 8.280 nan 0.000 0.625 65 K N 0.965 121.399 120.400 0.057 0.000 2.569 65 K HA -0.066 4.254 4.320 -0.000 0.000 0.193 65 K C 0.472 177.096 176.600 0.041 0.000 1.026 65 K CA 0.269 56.559 56.287 0.006 0.000 1.093 65 K CB -0.003 32.476 32.500 -0.036 0.000 0.849 65 K HN 0.451 nan 8.250 nan 0.000 0.509 66 N N -0.741 118.017 118.700 0.096 0.000 2.187 66 N HA -0.007 4.733 4.740 -0.000 0.000 0.212 66 N C -0.156 175.399 175.510 0.075 0.000 1.152 66 N CA 0.035 53.138 53.050 0.088 0.000 0.872 66 N CB 0.537 39.094 38.487 0.116 0.000 1.025 66 N HN -0.135 nan 8.380 nan 0.000 0.514 67 T N -0.941 113.643 114.554 0.050 0.000 7.578 67 T HA -0.272 4.078 4.350 -0.000 0.000 0.299 67 T C 0.164 174.866 174.700 0.003 0.000 2.097 67 T CA 0.981 63.071 62.100 -0.018 0.000 3.248 67 T CB -1.367 67.498 68.868 -0.006 0.000 2.014 67 T HN 0.572 nan 8.240 nan 0.000 1.198 68 R N 2.539 123.086 120.500 0.078 0.000 2.389 68 R HA 0.299 4.639 4.340 -0.000 0.000 0.295 68 R C -2.503 173.821 176.300 0.040 0.000 1.075 68 R CA -1.649 54.465 56.100 0.023 0.000 1.005 68 R CB 0.650 30.999 30.300 0.083 0.000 0.987 68 R HN 0.141 nan 8.270 nan 0.000 0.452 69 P HA 0.190 nan 4.420 nan 0.000 0.285 69 P C -1.187 175.970 177.300 -0.238 0.000 1.259 69 P CA 0.034 63.096 63.100 -0.063 0.000 0.794 69 P CB 0.714 32.366 31.700 -0.081 0.000 0.940 70 F N 0.776 120.685 119.950 -0.069 0.000 2.603 70 F HA 0.446 4.973 4.527 -0.000 0.000 0.317 70 F C 0.190 176.054 175.800 0.106 0.000 1.066 70 F CA -1.026 56.952 58.000 -0.038 0.000 0.941 70 F CB 1.450 40.353 39.000 -0.163 0.000 1.291 70 F HN 0.007 nan 8.300 nan 0.000 0.472 71 L N 2.929 124.285 121.223 0.221 0.000 2.275 71 L HA 0.451 4.791 4.340 -0.000 0.000 0.288 71 L C -0.506 176.453 176.870 0.147 0.000 1.046 71 L CA -0.414 54.526 54.840 0.166 0.000 0.805 71 L CB 0.795 42.873 42.059 0.032 0.000 1.193 71 L HN 0.573 nan 8.230 nan 0.000 0.426 72 H N 2.554 121.685 119.070 0.101 0.000 2.622 72 H HA 0.297 4.853 4.556 -0.000 0.000 0.363 72 H C -1.098 174.337 175.328 0.179 0.000 1.151 72 H CA -0.668 55.440 56.048 0.099 0.000 1.184 72 H CB 2.990 32.800 29.762 0.081 0.000 1.643 72 H HN 0.365 nan 8.280 nan 0.000 0.531 73 F N 1.348 121.351 119.950 0.089 0.000 2.384 73 F HA 0.466 4.993 4.527 -0.000 0.000 0.338 73 F C 0.234 176.172 175.800 0.231 0.000 1.103 73 F CA -0.050 58.032 58.000 0.136 0.000 1.157 73 F CB 1.048 40.075 39.000 0.045 0.000 1.167 73 F HN 0.557 nan 8.300 nan 0.000 0.529 74 G N 5.050 113.530 108.800 -0.532 0.000 2.619 74 G HA2 0.664 4.624 3.960 -0.000 0.000 0.296 74 G HA3 0.664 4.624 3.960 -0.000 0.000 0.296 74 G C -1.743 173.023 174.900 -0.224 0.000 1.334 74 G CA -1.083 43.878 45.100 -0.232 0.000 0.934 74 G HN 0.694 nan 8.290 nan 0.000 0.476 75 R N -0.222 120.326 120.500 0.080 0.000 2.686 75 R HA 0.756 5.096 4.340 -0.000 0.000 0.286 75 R C -1.099 175.094 176.300 -0.178 0.000 0.969 75 R CA -0.731 55.371 56.100 0.003 0.000 0.898 75 R CB 2.427 32.720 30.300 -0.010 0.000 1.183 75 R HN 0.530 nan 8.270 nan 0.000 0.456 76 S N 0.742 116.156 115.700 -0.477 0.000 2.546 76 S HA 0.258 4.728 4.470 -0.000 0.000 0.272 76 S C -0.094 174.356 174.600 -0.250 0.000 1.140 76 S CA -0.699 57.078 58.200 -0.705 0.000 0.920 76 S CB 1.556 63.655 63.200 -1.834 0.000 1.083 76 S HN 0.640 nan 8.310 nan 0.000 0.476 77 K N 1.333 121.640 120.400 -0.155 0.000 2.167 77 K HA 0.030 4.350 4.320 -0.000 0.000 0.203 77 K C 0.734 177.416 176.600 0.136 0.000 1.052 77 K CA 1.542 57.822 56.287 -0.012 0.000 0.956 77 K CB 0.111 32.593 32.500 -0.030 0.000 0.735 77 K HN 0.700 nan 8.250 nan 0.000 0.451 78 D N -2.374 118.033 120.400 0.012 0.000 2.500 78 D HA 0.121 4.761 4.640 -0.000 0.000 0.217 78 D C 0.989 177.096 176.300 -0.322 0.000 1.159 78 D CA 0.482 54.483 54.000 0.001 0.000 0.828 78 D CB 0.523 41.296 40.800 -0.045 0.000 1.039 78 D HN 0.130 nan 8.370 nan 0.000 0.512 79 G N 0.698 109.192 108.800 -0.509 0.000 2.179 79 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.260 79 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.260 79 G C 0.840 175.682 174.900 -0.097 0.000 0.977 79 G CA 0.650 45.426 45.100 -0.541 0.000 0.641 79 G HN 0.443 nan 8.290 nan 0.000 0.533 80 I N -0.267 120.168 120.570 -0.225 0.000 3.443 80 I HA 0.209 4.379 4.170 -0.000 0.000 0.277 80 I C 0.586 176.713 176.117 0.016 0.000 1.169 80 I CA -0.087 61.205 61.300 -0.012 0.000 1.419 80 I CB 0.131 38.086 38.000 -0.077 0.000 1.331 80 I HN -0.002 nan 8.210 nan 0.000 0.458 81 N N 1.103 119.699 118.700 -0.174 0.000 2.426 81 N HA 0.167 4.907 4.740 -0.000 0.000 0.257 81 N C -1.634 173.702 175.510 -0.290 0.000 1.002 81 N CA -0.091 52.889 53.050 -0.117 0.000 0.942 81 N CB 0.835 39.271 38.487 -0.085 0.000 1.112 81 N HN 0.058 nan 8.380 nan 0.000 0.499 82 W N 0.770 122.034 121.300 -0.060 0.000 2.520 82 W HA 0.317 4.977 4.660 -0.000 0.000 0.323 82 W C 0.480 176.909 176.519 -0.149 0.000 1.062 82 W CA -0.659 56.612 57.345 -0.122 0.000 1.215 82 W CB 1.367 30.689 29.460 -0.229 0.000 1.340 82 W HN 0.171 nan 8.180 nan 0.000 0.516 83 E N 3.908 124.159 120.200 0.085 0.000 2.081 83 E HA 0.336 4.686 4.350 -0.000 0.000 0.276 83 E C -0.624 175.976 176.600 -0.001 0.000 0.950 83 E CA -0.478 55.935 56.400 0.021 0.000 0.776 83 E CB 1.115 30.820 29.700 0.008 0.000 1.094 83 E HN 0.307 nan 8.360 nan 0.000 0.402 84 I N 2.899 123.421 120.570 -0.080 0.000 2.359 84 I HA 0.115 4.285 4.170 -0.000 0.000 0.294 84 I C 0.692 176.793 176.117 -0.026 0.000 0.987 84 I CA -0.679 60.535 61.300 -0.143 0.000 1.225 84 I CB 1.228 39.021 38.000 -0.345 0.000 1.366 84 I HN 0.268 nan 8.210 nan 0.000 0.466 85 E N 7.646 127.886 120.200 0.066 0.000 2.414 85 E HA 0.032 4.382 4.350 -0.000 0.000 0.263 85 E C -1.578 175.120 176.600 0.165 0.000 1.000 85 E CA -1.312 55.159 56.400 0.117 0.000 0.914 85 E CB 0.631 30.428 29.700 0.162 0.000 0.948 85 E HN 0.396 nan 8.360 nan 0.000 0.444 86 P HA -0.071 nan 4.420 nan 0.000 0.225 86 P C -0.005 177.377 177.300 0.136 0.000 1.156 86 P CA 1.195 64.334 63.100 0.065 0.000 0.787 86 P CB 0.548 32.245 31.700 -0.004 0.000 0.802 87 E N 0.719 120.956 120.200 0.062 0.000 2.212 87 E HA 0.153 4.503 4.350 -0.000 0.000 0.270 87 E C 0.513 176.882 176.600 -0.384 0.000 0.956 87 E CA -0.736 55.612 56.400 -0.087 0.000 0.825 87 E CB 1.510 31.168 29.700 -0.070 0.000 1.167 87 E HN 0.238 nan 8.360 nan 0.000 0.400 88 E N 1.975 121.842 120.200 -0.554 0.000 2.392 88 E HA 0.084 4.434 4.350 -0.000 0.000 0.259 88 E C -0.057 176.338 176.600 -0.341 0.000 1.108 88 E CA -0.318 55.710 56.400 -0.620 0.000 0.916 88 E CB 0.701 30.260 29.700 -0.235 0.000 0.989 88 E HN 0.401 nan 8.360 nan 0.000 0.432 89 I N 2.060 122.404 120.570 -0.376 0.000 2.775 89 I HA -0.137 4.033 4.170 -0.000 0.000 0.290 89 I C 0.779 176.604 176.117 -0.487 0.000 1.203 89 I CA 0.470 61.407 61.300 -0.605 0.000 1.433 89 I CB 0.291 37.678 38.000 -1.022 0.000 1.354 89 I HN 0.303 nan 8.210 nan 0.000 0.579 90 Q N 5.707 125.230 119.800 -0.462 0.000 2.278 90 Q HA 0.274 4.614 4.340 -0.000 0.000 0.257 90 Q C -1.336 174.466 176.000 -0.330 0.000 0.928 90 Q CA -0.293 55.363 55.803 -0.245 0.000 0.932 90 Q CB 1.479 30.153 28.738 -0.106 0.000 1.221 90 Q HN 0.425 nan 8.270 nan 0.000 0.434 91 W N 2.272 123.547 121.300 -0.041 0.000 2.520 91 W HA 0.538 5.198 4.660 -0.000 0.000 0.323 91 W C 0.115 176.679 176.519 0.075 0.000 1.062 91 W CA -0.710 56.641 57.345 0.010 0.000 1.215 91 W CB 1.284 30.698 29.460 -0.077 0.000 1.340 91 W HN 0.314 nan 8.180 nan 0.000 0.516 92 V N -0.272 119.841 119.914 0.332 0.000 3.019 92 V HA 0.664 4.784 4.120 -0.000 0.000 0.317 92 V C -0.247 176.052 176.094 0.342 0.000 1.094 92 V CA -1.032 61.433 62.300 0.275 0.000 1.000 92 V CB 1.489 33.402 31.823 0.149 0.000 1.060 92 V HN 0.596 nan 8.190 nan 0.000 0.443 93 D N 1.232 121.808 120.400 0.293 0.000 2.478 93 D HA 0.255 4.895 4.640 -0.000 0.000 0.269 93 D C 1.317 177.703 176.300 0.143 0.000 1.232 93 D CA 0.134 54.289 54.000 0.258 0.000 1.059 93 D CB 1.015 41.854 40.800 0.065 0.000 1.104 93 D HN 0.820 nan 8.370 nan 0.000 0.566 94 V N -2.188 117.786 119.914 0.100 0.000 2.720 94 V HA -0.147 3.973 4.120 -0.000 0.000 0.256 94 V C 1.099 177.215 176.094 0.036 0.000 1.082 94 V CA 1.321 63.658 62.300 0.063 0.000 1.101 94 V CB -0.894 30.955 31.823 0.044 0.000 0.693 94 V HN 0.418 nan 8.190 nan 0.000 0.479 95 N N 0.993 119.708 118.700 0.025 0.000 2.398 95 N HA 0.176 4.916 4.740 -0.000 0.000 0.188 95 N C 1.629 177.152 175.510 0.021 0.000 1.122 95 N CA 1.066 54.123 53.050 0.012 0.000 0.866 95 N CB 0.773 39.256 38.487 -0.007 0.000 0.970 95 N HN 0.812 nan 8.380 nan 0.000 0.462 96 G N 0.551 109.376 108.800 0.042 0.000 2.159 96 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.256 96 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.256 96 G C -0.117 174.814 174.900 0.053 0.000 0.977 96 G CA -0.104 45.023 45.100 0.046 0.000 0.652 96 G HN 0.202 nan 8.290 nan 0.000 0.531 97 E N 0.946 121.178 120.200 0.053 0.000 2.343 97 E HA 0.392 4.741 4.350 -0.000 0.000 0.269 97 E C -2.216 174.449 176.600 0.109 0.000 1.047 97 E CA -2.228 54.204 56.400 0.054 0.000 0.874 97 E CB 0.550 30.259 29.700 0.017 0.000 1.033 97 E HN 0.125 nan 8.360 nan 0.000 0.409 98 P HA -0.054 nan 4.420 nan 0.000 0.262 98 P C -0.412 177.045 177.300 0.260 0.000 1.182 98 P CA 0.468 63.665 63.100 0.161 0.000 0.761 98 P CB 0.095 31.863 31.700 0.113 0.000 0.795 99 F N 3.317 123.330 119.950 0.104 0.000 2.627 99 F HA 0.308 4.835 4.527 -0.000 0.000 0.344 99 F C -0.403 175.453 175.800 0.093 0.000 1.505 99 F CA -1.031 57.019 58.000 0.082 0.000 1.111 99 F CB 0.095 39.144 39.000 0.083 0.000 1.585 99 F HN 0.131 nan 8.300 nan 0.000 0.582 100 Q N 3.538 123.444 119.800 0.177 0.000 2.288 100 Q HA 0.445 4.785 4.340 -0.000 0.000 0.258 100 Q C -2.396 173.552 176.000 -0.088 0.000 0.957 100 Q CA -1.604 54.236 55.803 0.063 0.000 0.919 100 Q CB 1.004 29.803 28.738 0.100 0.000 1.185 100 Q HN 0.225 nan 8.270 nan 0.000 0.408 101 P HA 0.030 nan 4.420 nan 0.000 0.271 101 P C -0.030 177.142 177.300 -0.214 0.000 1.216 101 P CA -0.025 62.903 63.100 -0.286 0.000 0.776 101 P CB 1.082 32.561 31.700 -0.369 0.000 0.881 102 S N 2.041 117.593 115.700 -0.247 0.000 2.382 102 S HA -0.093 4.377 4.470 -0.000 0.000 0.228 102 S C 0.532 175.020 174.600 -0.188 0.000 1.027 102 S CA 0.896 58.980 58.200 -0.195 0.000 0.991 102 S CB -0.919 62.163 63.200 -0.196 0.000 0.823 102 S HN 0.608 nan 8.310 nan 0.000 0.469 103 Y N -1.118 119.062 120.300 -0.200 0.000 2.625 103 Y HA 0.845 5.395 4.550 -0.000 0.000 0.338 103 Y C -0.877 174.916 175.900 -0.179 0.000 1.123 103 Y CA -2.008 55.927 58.100 -0.275 0.000 1.046 103 Y CB 0.933 39.283 38.460 -0.182 0.000 1.299 103 Y HN 0.264 nan 8.280 nan 0.000 0.464 104 A N 1.942 124.858 122.820 0.160 0.000 2.540 104 A HA 0.795 5.115 4.320 -0.000 0.000 0.297 104 A C -2.032 175.675 177.584 0.204 0.000 1.056 104 A CA -0.547 51.550 52.037 0.099 0.000 0.700 104 A CB 0.978 19.826 19.000 -0.252 0.000 1.280 104 A HN 1.552 nan 8.150 nan 0.000 0.398 105 Y N -1.039 119.322 120.300 0.103 0.000 2.853 105 Y HA 0.714 5.264 4.550 -0.000 0.000 0.326 105 Y C 0.008 175.948 175.900 0.066 0.000 1.384 105 Y CA -0.394 57.712 58.100 0.011 0.000 1.077 105 Y CB 0.559 38.982 38.460 -0.061 0.000 1.395 105 Y HN 0.779 nan 8.280 nan 0.000 0.451 106 D N 0.389 120.909 120.400 0.200 0.000 2.746 106 D HA -0.107 4.533 4.640 -0.000 0.000 0.236 106 D C -2.670 173.722 176.300 0.152 0.000 1.129 106 D CA 0.522 54.625 54.000 0.171 0.000 0.691 106 D CB -0.622 40.266 40.800 0.146 0.000 1.077 106 D HN 0.531 nan 8.370 nan 0.000 0.432 107 P HA 0.193 nan 4.420 nan 0.000 0.271 107 P C -0.293 177.095 177.300 0.145 0.000 1.218 107 P CA 0.062 63.255 63.100 0.154 0.000 0.780 107 P CB 0.705 32.452 31.700 0.078 0.000 0.901 108 R N 1.195 121.808 120.500 0.188 0.000 2.725 108 R HA 0.669 5.009 4.340 -0.000 0.000 0.277 108 R C -1.167 175.287 176.300 0.256 0.000 0.987 108 R CA -1.093 55.123 56.100 0.193 0.000 0.901 108 R CB 1.971 32.383 30.300 0.186 0.000 1.207 108 R HN 0.249 nan 8.270 nan 0.000 0.463 109 V N 1.765 121.856 119.914 0.296 0.000 2.577 109 V HA 0.489 4.609 4.120 -0.000 0.000 0.303 109 V C -0.832 175.511 176.094 0.415 0.000 1.042 109 V CA -0.829 61.693 62.300 0.370 0.000 0.872 109 V CB 2.237 34.289 31.823 0.382 0.000 0.998 109 V HN 0.521 nan 8.190 nan 0.000 0.423 110 V N 5.185 125.301 119.914 0.336 0.000 2.733 110 V HA 0.552 4.672 4.120 -0.000 0.000 0.306 110 V C -0.509 175.671 176.094 0.143 0.000 1.084 110 V CA -0.735 61.612 62.300 0.079 0.000 0.905 110 V CB 2.023 33.760 31.823 -0.144 0.000 1.010 110 V HN 0.904 nan 8.190 nan 0.000 0.424 111 K N 6.354 126.767 120.400 0.022 0.000 2.276 111 K HA 0.593 4.913 4.320 -0.000 0.000 0.285 111 K C -1.069 175.514 176.600 -0.029 0.000 1.062 111 K CA -0.395 55.810 56.287 -0.137 0.000 0.918 111 K CB 0.737 33.039 32.500 -0.329 0.000 1.055 111 K HN 0.700 nan 8.250 nan 0.000 0.477 112 I N 5.010 125.642 120.570 0.102 0.000 2.410 112 I HA 0.113 4.283 4.170 -0.000 0.000 0.286 112 I C 0.312 176.518 176.117 0.148 0.000 1.009 112 I CA -0.471 60.926 61.300 0.161 0.000 1.111 112 I CB 1.564 39.709 38.000 0.242 0.000 1.262 112 I HN 0.939 nan 8.210 nan 0.000 0.443 113 E N 3.195 123.445 120.200 0.083 0.000 3.296 113 E HA -0.302 4.048 4.350 -0.000 0.000 0.422 113 E C -0.033 176.572 176.600 0.008 0.000 1.557 113 E CA 1.843 58.278 56.400 0.059 0.000 1.302 113 E CB -0.496 29.256 29.700 0.087 0.000 1.497 113 E HN 0.707 nan 8.360 nan 0.000 0.467 114 D N 0.580 120.989 120.400 0.015 0.000 2.349 114 D HA 0.142 4.781 4.640 -0.000 0.000 0.214 114 D C -0.356 175.888 176.300 -0.092 0.000 1.063 114 D CA 0.550 54.535 54.000 -0.024 0.000 0.847 114 D CB 0.542 41.349 40.800 0.013 0.000 0.933 114 D HN 0.058 nan 8.370 nan 0.000 0.513 115 T N 0.114 114.589 114.554 -0.131 0.000 2.841 115 T HA 0.328 4.678 4.350 -0.000 0.000 0.283 115 T C -0.591 173.881 174.700 -0.380 0.000 1.000 115 T CA -0.530 61.417 62.100 -0.255 0.000 0.977 115 T CB 1.404 70.082 68.868 -0.317 0.000 0.979 115 T HN -0.154 nan 8.240 nan 0.000 0.446 116 Y N 1.916 122.058 120.300 -0.263 0.000 2.383 116 Y HA 0.409 4.959 4.550 -0.000 0.000 0.344 116 Y C -0.169 175.556 175.900 -0.291 0.000 0.986 116 Y CA -0.716 57.293 58.100 -0.152 0.000 1.175 116 Y CB 0.238 38.581 38.460 -0.195 0.000 1.152 116 Y HN 0.556 nan 8.280 nan 0.000 0.511 117 Y N 3.600 124.001 120.300 0.168 0.000 2.334 117 Y HA 0.550 5.100 4.550 -0.000 0.000 0.328 117 Y C -0.066 175.975 175.900 0.236 0.000 1.130 117 Y CA -0.913 57.285 58.100 0.162 0.000 1.163 117 Y CB 0.966 39.483 38.460 0.095 0.000 1.207 117 Y HN 0.365 nan 8.280 nan 0.000 0.471 118 I N 3.104 123.920 120.570 0.409 0.000 2.418 118 I HA 0.356 4.526 4.170 -0.000 0.000 0.287 118 I C -0.432 175.906 176.117 0.367 0.000 1.008 118 I CA -0.663 60.895 61.300 0.429 0.000 1.104 118 I CB 1.721 40.068 38.000 0.579 0.000 1.264 118 I HN 0.605 nan 8.210 nan 0.000 0.438 119 T N 2.679 117.389 114.554 0.260 0.000 2.945 119 T HA 0.878 5.228 4.350 -0.000 0.000 0.286 119 T C -0.539 174.261 174.700 0.165 0.000 1.025 119 T CA -0.636 61.490 62.100 0.043 0.000 1.039 119 T CB 1.898 70.741 68.868 -0.041 0.000 1.068 119 T HN 0.467 nan 8.240 nan 0.000 0.497 120 F N -2.147 117.737 119.950 -0.110 0.000 2.807 120 F HA 0.638 5.165 4.527 -0.000 0.000 0.316 120 F C -1.061 174.595 175.800 -0.239 0.000 1.162 120 F CA -1.944 55.965 58.000 -0.153 0.000 0.910 120 F CB 0.455 39.353 39.000 -0.170 0.000 1.314 120 F HN 0.851 nan 8.300 nan 0.000 0.454 121 C N 1.664 120.867 119.300 -0.162 0.000 2.307 121 C HA 0.846 5.306 4.460 -0.000 0.000 0.340 121 C C 0.007 174.849 174.990 -0.247 0.000 1.275 121 C CA 0.511 59.295 59.018 -0.390 0.000 1.811 121 C CB 0.016 27.277 27.740 -0.799 0.000 2.372 121 C HN 1.036 nan 8.230 nan 0.000 0.531 122 T N 2.571 116.998 114.554 -0.211 0.000 2.812 122 T HA 0.395 4.745 4.350 -0.000 0.000 0.294 122 T C -1.557 172.890 174.700 -0.422 0.000 1.159 122 T CA -0.340 61.583 62.100 -0.295 0.000 1.008 122 T CB 1.618 70.372 68.868 -0.191 0.000 1.289 122 T HN 0.793 nan 8.240 nan 0.000 0.514 123 D N 0.690 120.608 120.400 -0.803 0.000 2.210 123 D HA 0.472 5.112 4.640 -0.000 0.000 0.249 123 D C -1.028 175.088 176.300 -0.306 0.000 1.078 123 D CA -0.182 53.499 54.000 -0.531 0.000 0.875 123 D CB 0.982 41.373 40.800 -0.681 0.000 1.175 123 D HN 0.374 nan 8.370 nan 0.000 0.440 124 D N 2.217 122.510 120.400 -0.178 0.000 2.586 124 D HA 0.133 4.773 4.640 -0.000 0.000 0.254 124 D C -0.984 175.335 176.300 0.032 0.000 1.248 124 D CA -0.488 53.464 54.000 -0.081 0.000 0.843 124 D CB -0.552 40.210 40.800 -0.063 0.000 1.332 124 D HN 0.607 nan 8.370 nan 0.000 0.523 125 H N 0.334 119.361 119.070 -0.072 0.000 2.626 125 H HA 0.019 4.575 4.556 -0.000 0.000 0.317 125 H C 0.621 175.927 175.328 -0.038 0.000 1.140 125 H CA 1.605 57.634 56.048 -0.030 0.000 1.134 125 H CB -1.150 28.590 29.762 -0.037 0.000 1.486 125 H HN 0.710 nan 8.280 nan 0.000 0.417 126 G N -2.007 106.822 108.800 0.048 0.000 2.335 126 G HA2 0.140 4.100 3.960 -0.000 0.000 0.592 126 G HA3 0.140 4.100 3.960 -0.000 0.000 0.592 126 G C -3.108 171.827 174.900 0.059 0.000 1.442 126 G CA -0.858 44.322 45.100 0.132 0.000 0.976 126 G HN 0.194 nan 8.290 nan 0.000 0.652 127 P HA 0.401 nan 4.420 nan 0.000 0.267 127 P C 0.023 177.324 177.300 0.002 0.000 1.205 127 P CA 0.598 63.789 63.100 0.153 0.000 0.765 127 P CB 1.629 33.473 31.700 0.241 0.000 0.828 128 T N 2.117 116.622 114.554 -0.082 0.000 2.731 128 T HA 0.504 4.854 4.350 -0.000 0.000 0.300 128 T C -0.947 173.644 174.700 -0.180 0.000 1.283 128 T CA -0.742 61.287 62.100 -0.118 0.000 1.005 128 T CB 0.771 69.559 68.868 -0.133 0.000 1.420 128 T HN 0.142 nan 8.240 nan 0.000 0.503 129 I N 2.481 122.954 120.570 -0.161 0.000 2.297 129 I HA 0.458 4.628 4.170 -0.000 0.000 0.291 129 I C 1.173 176.997 176.117 -0.487 0.000 1.033 129 I CA -0.528 60.603 61.300 -0.280 0.000 1.253 129 I CB 0.953 38.884 38.000 -0.114 0.000 1.396 129 I HN 0.682 nan 8.210 nan 0.000 0.476 130 G N 5.459 113.718 108.800 -0.902 0.000 2.507 130 G HA2 0.578 4.537 3.960 -0.000 0.000 0.271 130 G HA3 0.578 4.537 3.960 -0.000 0.000 0.271 130 G C -0.704 173.411 174.900 -1.309 0.000 1.189 130 G CA -0.263 44.045 45.100 -1.319 0.000 0.859 130 G HN 0.372 nan 8.290 nan 0.000 0.542 131 V N 0.394 119.855 119.914 -0.754 0.000 2.623 131 V HA 0.841 4.961 4.120 -0.000 0.000 0.304 131 V C 0.497 176.561 176.094 -0.050 0.000 1.054 131 V CA -0.107 62.022 62.300 -0.286 0.000 0.882 131 V CB 1.385 33.138 31.823 -0.118 0.000 1.002 131 V HN 1.207 nan 8.190 nan 0.000 0.424 135 K N 0.795 120.974 120.400 -0.368 0.000 2.354 135 K HA 0.158 4.478 4.320 -0.000 0.000 0.194 135 K C 0.294 176.839 176.600 -0.092 0.000 1.045 135 K CA 0.703 56.907 56.287 -0.139 0.000 1.026 135 K CB 0.452 32.900 32.500 -0.086 0.000 0.866 135 K HN 0.690 nan 8.250 nan 0.000 0.530 136 D N -1.442 118.761 120.400 -0.327 0.000 2.516 136 D HA 0.001 4.641 4.640 -0.000 0.000 0.241 136 D C 0.130 176.229 176.300 -0.335 0.000 1.246 136 D CA -0.476 53.424 54.000 -0.167 0.000 0.808 136 D CB -0.354 40.388 40.800 -0.097 0.000 1.147 136 D HN -0.002 nan 8.370 nan 0.000 0.527 137 F N 0.580 120.064 119.950 -0.777 0.000 3.093 137 F HA -0.272 4.255 4.527 -0.000 0.000 0.287 137 F C 1.319 176.539 175.800 -0.966 0.000 0.882 137 F CA 0.939 58.294 58.000 -1.076 0.000 1.063 137 F CB -1.843 36.632 39.000 -0.876 0.000 1.097 137 F HN 0.093 nan 8.300 nan 0.000 0.604 138 K N -1.717 118.268 120.400 -0.690 0.000 2.362 138 K HA 0.206 4.526 4.320 -0.000 0.000 0.203 138 K C 0.647 177.020 176.600 -0.380 0.000 1.198 138 K CA 0.859 56.923 56.287 -0.372 0.000 0.908 138 K CB 0.582 32.960 32.500 -0.203 0.000 1.236 138 K HN 0.040 nan 8.250 nan 0.000 0.487 139 T N 1.616 115.860 114.554 -0.518 0.000 2.771 139 T HA 0.439 4.789 4.350 -0.000 0.000 0.281 139 T C -1.025 173.294 174.700 -0.636 0.000 0.982 139 T CA -0.372 61.502 62.100 -0.376 0.000 0.978 139 T CB 0.472 69.205 68.868 -0.225 0.000 0.930 139 T HN -0.104 nan 8.240 nan 0.000 0.447 140 F N 2.460 122.193 119.950 -0.363 0.000 2.402 140 F HA 0.502 5.029 4.527 -0.000 0.000 0.355 140 F C 0.002 175.742 175.800 -0.100 0.000 1.123 140 F CA -0.995 56.725 58.000 -0.466 0.000 1.021 140 F CB 1.239 39.538 39.000 -1.168 0.000 1.160 140 F HN 0.180 nan 8.300 nan 0.000 0.451 141 V N 4.517 124.565 119.914 0.223 0.000 2.398 141 V HA 0.454 4.574 4.120 -0.000 0.000 0.286 141 V C -0.036 176.345 176.094 0.478 0.000 1.026 141 V CA -0.899 61.581 62.300 0.300 0.000 0.868 141 V CB 1.595 33.494 31.823 0.126 0.000 0.982 141 V HN 0.663 nan 8.190 nan 0.000 0.443 142 R N 4.764 125.558 120.500 0.489 0.000 2.346 142 R HA 0.645 4.985 4.340 -0.000 0.000 0.311 142 R C -0.961 175.523 176.300 0.306 0.000 0.983 142 R CA -0.546 55.721 56.100 0.279 0.000 0.880 142 R CB 0.928 31.200 30.300 -0.048 0.000 1.100 142 R HN 0.675 nan 8.270 nan 0.000 0.453 143 L N 4.852 126.192 121.223 0.195 0.000 2.448 143 L HA 0.520 4.860 4.340 -0.000 0.000 0.258 143 L C -1.890 175.120 176.870 0.234 0.000 1.104 143 L CA -2.525 52.433 54.840 0.196 0.000 0.800 143 L CB 1.120 43.249 42.059 0.115 0.000 1.241 143 L HN 0.519 nan 8.230 nan 0.000 0.472 144 P HA 0.020 nan 4.420 nan 0.000 0.267 144 P C -1.094 176.212 177.300 0.011 0.000 1.200 144 P CA -0.248 62.937 63.100 0.140 0.000 0.772 144 P CB 0.148 31.860 31.700 0.020 0.000 0.855 145 N N 1.151 119.826 118.700 -0.041 0.000 2.345 145 N HA -0.010 4.730 4.740 -0.000 0.000 0.243 145 N C 1.388 176.782 175.510 -0.194 0.000 1.246 145 N CA 0.215 53.159 53.050 -0.177 0.000 0.863 145 N CB 0.145 38.528 38.487 -0.174 0.000 1.096 145 N HN 0.410 nan 8.380 nan 0.000 0.446 146 A N 1.637 124.241 122.820 -0.360 0.000 2.014 146 A HA -0.030 4.290 4.320 -0.000 0.000 0.218 146 A C -0.203 176.871 177.584 -0.850 0.000 1.163 146 A CA 1.243 52.860 52.037 -0.699 0.000 0.652 146 A CB -0.142 18.044 19.000 -1.358 0.000 0.808 146 A HN 0.640 nan 8.150 nan 0.000 0.449 147 Y N -2.005 118.173 120.300 -0.203 0.000 2.553 147 Y HA 0.453 5.003 4.550 -0.000 0.000 0.347 147 Y C 0.246 176.055 175.900 -0.152 0.000 1.019 147 Y CA -1.471 56.530 58.100 -0.165 0.000 1.032 147 Y CB 1.413 39.744 38.460 -0.214 0.000 1.284 147 Y HN 0.123 nan 8.280 nan 0.000 0.466 148 V N 0.382 120.320 119.914 0.041 0.000 3.096 148 V HA 0.364 4.484 4.120 -0.000 0.000 0.306 148 V C -2.318 173.689 176.094 -0.144 0.000 1.088 148 V CA -1.736 60.522 62.300 -0.070 0.000 1.129 148 V CB -0.043 31.730 31.823 -0.083 0.000 1.014 148 V HN 0.585 nan 8.190 nan 0.000 0.486 149 P HA 0.193 nan 4.420 nan 0.000 0.269 149 P C -1.105 175.904 177.300 -0.484 0.000 1.217 149 P CA 0.214 62.977 63.100 -0.561 0.000 0.783 149 P CB 0.126 31.140 31.700 -1.144 0.000 0.898 150 F N 0.968 120.900 119.950 -0.029 0.000 2.427 150 F HA 0.461 4.988 4.527 -0.000 0.000 0.348 150 F C 0.762 176.527 175.800 -0.058 0.000 1.125 150 F CA -0.320 57.670 58.000 -0.017 0.000 0.989 150 F CB 1.147 40.156 39.000 0.016 0.000 1.165 150 F HN 0.172 nan 8.300 nan 0.000 0.442 151 N N 3.080 121.798 118.700 0.030 0.000 2.329 151 N HA 0.647 5.387 4.740 -0.000 0.000 0.282 151 N C -1.190 174.301 175.510 -0.031 0.000 1.198 151 N CA -0.693 52.314 53.050 -0.070 0.000 0.790 151 N CB 3.036 41.365 38.487 -0.263 0.000 1.579 151 N HN 0.822 nan 8.380 nan 0.000 0.475 152 R N -0.296 120.192 120.500 -0.021 0.000 2.826 152 R HA 0.434 4.774 4.340 -0.000 0.000 0.269 152 R C -0.865 175.469 176.300 0.057 0.000 1.031 152 R CA -0.626 55.488 56.100 0.024 0.000 0.900 152 R CB 0.354 30.718 30.300 0.105 0.000 1.318 152 R HN 0.583 nan 8.270 nan 0.000 0.447 153 N N -1.063 117.713 118.700 0.127 0.000 2.725 153 N HA -0.172 4.568 4.740 -0.000 0.000 0.251 153 N C -0.554 174.995 175.510 0.066 0.000 1.031 153 N CA 0.658 53.807 53.050 0.165 0.000 0.720 153 N CB -0.883 37.739 38.487 0.225 0.000 0.930 153 N HN 0.757 nan 8.380 nan 0.000 0.543 154 G N 0.106 108.917 108.800 0.018 0.000 2.355 154 G HA2 0.517 4.477 3.960 -0.000 0.000 0.276 154 G HA3 0.517 4.477 3.960 -0.000 0.000 0.276 154 G C -0.436 174.468 174.900 0.007 0.000 1.198 154 G CA -0.230 44.860 45.100 -0.018 0.000 0.876 154 G HN 0.208 nan 8.290 nan 0.000 0.478 155 V N 4.280 124.200 119.914 0.011 0.000 2.851 155 V HA 0.525 4.645 4.120 -0.000 0.000 0.307 155 V C -0.466 175.644 176.094 0.028 0.000 1.129 155 V CA -0.866 61.456 62.300 0.037 0.000 0.932 155 V CB 1.818 33.674 31.823 0.055 0.000 1.024 155 V HN 0.677 nan 8.190 nan 0.000 0.426 156 L N 5.458 126.719 121.223 0.063 0.000 2.418 156 L HA 0.510 4.850 4.340 -0.000 0.000 0.265 156 L C -0.425 176.481 176.870 0.060 0.000 1.143 156 L CA -0.227 54.678 54.840 0.109 0.000 0.809 156 L CB 0.851 42.968 42.059 0.096 0.000 1.124 156 L HN 0.523 nan 8.230 nan 0.000 0.456 157 F N 2.520 122.433 119.950 -0.062 0.000 2.459 157 F HA 0.158 4.685 4.527 -0.000 0.000 0.346 157 F C -1.081 174.673 175.800 -0.077 0.000 1.128 157 F CA -1.501 56.401 58.000 -0.163 0.000 1.268 157 F CB 0.082 38.830 39.000 -0.420 0.000 1.161 157 F HN 0.380 nan 8.300 nan 0.000 0.583 158 P HA -0.037 nan 4.420 nan 0.000 0.247 158 P C -0.610 176.777 177.300 0.145 0.000 1.225 158 P CA 0.670 63.775 63.100 0.008 0.000 0.768 158 P CB 0.119 31.796 31.700 -0.038 0.000 1.020 159 R N -2.115 118.512 120.500 0.213 0.000 2.716 159 R HA 0.473 4.813 4.340 -0.000 0.000 0.271 159 R C -0.929 175.413 176.300 0.070 0.000 1.028 159 R CA -1.134 55.053 56.100 0.146 0.000 0.883 159 R CB 0.916 31.318 30.300 0.170 0.000 1.250 159 R HN -0.338 nan 8.270 nan 0.000 0.465 160 K N 1.043 121.406 120.400 -0.060 0.000 2.355 160 K HA 0.230 4.550 4.320 -0.000 0.000 0.270 160 K C -0.340 176.210 176.600 -0.084 0.000 1.003 160 K CA 0.151 56.329 56.287 -0.181 0.000 0.957 160 K CB 0.480 32.783 32.500 -0.327 0.000 0.939 160 K HN 0.368 nan 8.250 nan 0.000 0.482 161 I N 3.136 123.632 120.570 -0.123 0.000 2.389 161 I HA 0.075 4.245 4.170 -0.000 0.000 0.288 161 I C -0.189 175.867 176.117 -0.102 0.000 0.999 161 I CA -0.671 60.580 61.300 -0.082 0.000 1.129 161 I CB 1.396 39.314 38.000 -0.136 0.000 1.288 161 I HN 0.677 nan 8.210 nan 0.000 0.444 162 N N 5.155 123.812 118.700 -0.072 0.000 2.714 162 N HA -0.210 4.530 4.740 -0.000 0.000 0.252 162 N C 0.931 176.380 175.510 -0.102 0.000 1.014 162 N CA 1.151 54.156 53.050 -0.074 0.000 0.735 162 N CB -0.930 37.520 38.487 -0.062 0.000 0.924 162 N HN 1.204 nan 8.380 nan 0.000 0.540 163 G N -1.619 107.104 108.800 -0.128 0.000 2.162 163 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.260 163 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.260 163 G C -0.079 174.682 174.900 -0.232 0.000 0.976 163 G CA 0.844 45.845 45.100 -0.164 0.000 0.655 163 G HN 0.400 nan 8.290 nan 0.000 0.533 164 K N -0.205 120.053 120.400 -0.237 0.000 2.324 164 K HA 0.524 4.844 4.320 -0.000 0.000 0.253 164 K C -0.230 176.194 176.600 -0.293 0.000 0.932 164 K CA -0.989 55.151 56.287 -0.246 0.000 0.799 164 K CB 1.197 33.611 32.500 -0.143 0.000 1.154 164 K HN 0.149 nan 8.250 nan 0.000 0.425 165 Y N 0.496 120.723 120.300 -0.122 0.000 2.497 165 Y HA 0.144 4.694 4.550 -0.000 0.000 0.334 165 Y C 0.990 176.928 175.900 0.063 0.000 1.199 165 Y CA -0.072 57.994 58.100 -0.057 0.000 1.425 165 Y CB 0.444 38.846 38.460 -0.097 0.000 1.291 165 Y HN 0.129 nan 8.280 nan 0.000 0.562 169 N N 0.144 118.860 118.700 0.026 0.000 3.204 169 N HA 0.722 5.462 4.740 -0.000 0.000 0.285 169 N C -1.273 174.223 175.510 -0.024 0.000 1.536 169 N CA -1.100 51.909 53.050 -0.069 0.000 0.832 169 N CB 1.788 40.101 38.487 -0.290 0.000 1.645 169 N HN 0.409 nan 8.380 nan 0.000 0.586 170 R N 0.170 120.628 120.500 -0.069 0.000 2.850 170 R HA 0.396 4.736 4.340 -0.000 0.000 0.266 170 R C -3.016 173.280 176.300 -0.007 0.000 1.782 170 R CA -1.594 54.523 56.100 0.028 0.000 1.310 170 R CB 0.775 31.120 30.300 0.076 0.000 1.337 170 R HN 0.616 nan 8.270 nan 0.000 0.546 171 P HA 0.008 nan 4.420 nan 0.000 0.261 171 P C -0.510 176.878 177.300 0.146 0.000 1.173 171 P CA 0.761 63.821 63.100 -0.068 0.000 0.760 171 P CB 0.770 32.350 31.700 -0.199 0.000 0.783 172 S N 1.411 117.221 115.700 0.183 0.000 2.911 172 S HA 0.495 4.965 4.470 -0.000 0.000 0.319 172 S C -0.685 174.057 174.600 0.237 0.000 1.154 172 S CA -0.636 57.693 58.200 0.214 0.000 0.857 172 S CB 0.844 64.100 63.200 0.095 0.000 1.279 172 S HN 0.303 nan 8.310 nan 0.000 0.593 173 D N 0.355 120.751 120.400 -0.008 0.000 2.487 173 D HA 0.423 5.063 4.640 -0.000 0.000 0.262 173 D C 0.648 176.727 176.300 -0.369 0.000 1.130 173 D CA -0.477 53.407 54.000 -0.194 0.000 1.038 173 D CB 0.569 41.195 40.800 -0.291 0.000 1.142 173 D HN 0.415 nan 8.370 nan 0.000 0.575 174 N N -1.150 117.163 118.700 -0.644 0.000 2.416 174 N HA 0.071 4.811 4.740 -0.000 0.000 0.177 174 N C 0.647 176.040 175.510 -0.195 0.000 1.036 174 N CA 0.544 53.331 53.050 -0.438 0.000 0.901 174 N CB 0.234 38.424 38.487 -0.496 0.000 0.976 174 N HN 0.357 nan 8.380 nan 0.000 0.444 175 G N -1.558 107.100 108.800 -0.236 0.000 3.019 175 G HA2 0.136 4.096 3.960 -0.000 0.000 0.152 175 G HA3 0.136 4.096 3.960 -0.000 0.000 0.152 175 G C -0.760 173.936 174.900 -0.339 0.000 1.320 175 G CA -0.444 44.481 45.100 -0.292 0.000 1.013 175 G HN 0.357 nan 8.290 nan 0.000 0.593 176 H N 1.520 120.551 119.070 -0.065 0.000 3.045 176 H HA 0.197 4.753 4.556 -0.000 0.000 0.254 176 H C 0.251 175.483 175.328 -0.160 0.000 1.747 176 H CA -0.001 55.997 56.048 -0.082 0.000 1.444 176 H CB -1.273 28.490 29.762 0.002 0.000 1.778 176 H HN 0.193 nan 8.280 nan 0.000 0.544 177 T N 5.031 119.468 114.554 -0.195 0.000 2.656 177 T HA -0.041 4.309 4.350 -0.000 0.000 0.258 177 T C -1.594 172.851 174.700 -0.425 0.000 1.020 177 T CA -0.544 61.282 62.100 -0.457 0.000 1.191 177 T CB 0.513 69.095 68.868 -0.476 0.000 1.004 177 T HN 0.445 nan 8.240 nan 0.000 0.498 178 P HA 0.298 nan 4.420 nan 0.000 0.243 178 P C -0.581 176.693 177.300 -0.043 0.000 1.672 178 P CA -0.229 62.795 63.100 -0.126 0.000 1.000 178 P CB -0.436 31.283 31.700 0.032 0.000 1.562 179 F N -3.967 116.006 119.950 0.039 0.000 2.926 179 F HA 0.781 5.308 4.527 -0.000 0.000 0.321 179 F C -0.932 174.895 175.800 0.044 0.000 1.168 179 F CA -1.430 56.591 58.000 0.036 0.000 0.890 179 F CB 0.359 39.378 39.000 0.032 0.000 1.357 179 F HN -0.005 nan 8.300 nan 0.000 0.468 180 G N 1.137 110.193 108.800 0.427 0.000 1.950 180 G HA2 0.411 4.371 3.960 -0.000 0.000 0.231 180 G HA3 0.411 4.371 3.960 -0.000 0.000 0.231 180 G C -2.571 172.463 174.900 0.224 0.000 1.685 180 G CA -0.989 44.302 45.100 0.319 0.000 0.922 180 G HN 0.732 nan 8.290 nan 0.000 0.717 181 D N 1.299 121.867 120.400 0.281 0.000 2.299 181 D HA 0.534 5.174 4.640 -0.000 0.000 0.243 181 D C 0.362 176.769 176.300 0.179 0.000 0.982 181 D CA -0.387 53.752 54.000 0.232 0.000 0.924 181 D CB 2.330 43.400 40.800 0.451 0.000 1.238 181 D HN 0.348 nan 8.370 nan 0.000 0.484 182 I N 1.506 122.035 120.570 -0.067 0.000 2.325 182 I HA 0.202 4.372 4.170 -0.000 0.000 0.291 182 I C -0.260 175.764 176.117 -0.156 0.000 1.019 182 I CA -0.267 60.986 61.300 -0.078 0.000 1.302 182 I CB 0.310 38.187 38.000 -0.205 0.000 1.401 182 I HN 0.052 nan 8.210 nan 0.000 0.485 183 F N 6.204 126.091 119.950 -0.105 0.000 2.572 183 F HA 0.642 5.169 4.527 -0.000 0.000 0.342 183 F C -0.083 175.714 175.800 -0.005 0.000 1.064 183 F CA -0.773 57.199 58.000 -0.048 0.000 1.008 183 F CB 1.529 40.534 39.000 0.008 0.000 1.303 183 F HN 0.162 nan 8.300 nan 0.000 0.492 184 L N -1.040 120.341 121.223 0.263 0.000 2.309 184 L HA 0.941 5.281 4.340 -0.000 0.000 0.261 184 L C -0.807 176.258 176.870 0.326 0.000 1.021 184 L CA -0.807 54.176 54.840 0.240 0.000 0.823 184 L CB 1.811 43.961 42.059 0.152 0.000 1.366 184 L HN 0.383 nan 8.230 nan 0.000 0.423 185 S N -0.627 115.277 115.700 0.340 0.000 2.595 185 S HA 0.759 5.228 4.470 -0.000 0.000 0.281 185 S C -1.311 173.541 174.600 0.420 0.000 1.117 185 S CA -0.803 57.647 58.200 0.416 0.000 0.873 185 S CB 1.897 65.501 63.200 0.673 0.000 1.108 185 S HN 0.880 nan 8.310 nan 0.000 0.477 186 E N -0.395 119.991 120.200 0.310 0.000 2.277 186 E HA 0.783 5.133 4.350 -0.000 0.000 0.266 186 E C -1.196 175.405 176.600 0.001 0.000 0.901 186 E CA -0.830 55.686 56.400 0.194 0.000 0.782 186 E CB 2.017 31.728 29.700 0.019 0.000 1.228 186 E HN 0.355 nan 8.360 nan 0.000 0.424 187 S N 1.426 116.975 115.700 -0.252 0.000 2.546 187 S HA 0.400 4.870 4.470 -0.000 0.000 0.272 187 S C -2.295 172.155 174.600 -0.251 0.000 1.140 187 S CA -1.515 56.333 58.200 -0.587 0.000 0.920 187 S CB 1.747 63.907 63.200 -1.733 0.000 1.083 187 S HN 0.550 nan 8.310 nan 0.000 0.476 188 P HA 0.166 nan 4.420 nan 0.000 0.235 188 P C -0.266 177.055 177.300 0.036 0.000 1.177 188 P CA 0.762 63.808 63.100 -0.090 0.000 0.785 188 P CB -0.131 31.508 31.700 -0.101 0.000 0.885 192 H N 0.668 119.449 119.070 -0.481 0.000 2.519 192 H HA 0.400 4.956 4.556 -0.000 0.000 0.316 192 H C -1.538 173.422 175.328 -0.612 0.000 1.065 192 H CA 0.008 55.843 56.048 -0.355 0.000 1.264 192 H CB 0.511 30.148 29.762 -0.209 0.000 1.413 192 H HN 0.050 nan 8.280 nan 0.000 0.465 193 W N 2.238 123.538 121.300 0.001 0.000 2.632 193 W HA 0.632 5.292 4.660 -0.000 0.000 0.328 193 W C 0.349 176.850 176.519 -0.029 0.000 1.044 193 W CA -0.582 56.752 57.345 -0.019 0.000 1.225 193 W CB 2.004 31.420 29.460 -0.073 0.000 1.396 193 W HN 0.818 nan 8.180 nan 0.000 0.499 194 G N 0.911 109.688 108.800 -0.039 0.000 2.619 194 G HA2 0.264 4.224 3.960 -0.000 0.000 0.305 194 G HA3 0.264 4.224 3.960 -0.000 0.000 0.305 194 G C -0.428 174.193 174.900 -0.465 0.000 1.330 194 G CA -0.982 43.897 45.100 -0.367 0.000 0.789 194 G HN 0.401 nan 8.290 nan 0.000 0.487 195 N N 1.005 119.512 118.700 -0.321 0.000 2.705 195 N HA -0.134 4.606 4.740 -0.000 0.000 0.255 195 N C -0.232 175.227 175.510 -0.085 0.000 1.008 195 N CA 0.926 53.893 53.050 -0.139 0.000 0.742 195 N CB -1.038 37.408 38.487 -0.069 0.000 0.906 195 N HN 0.619 nan 8.380 nan 0.000 0.541 196 H N 0.640 119.814 119.070 0.173 0.000 2.707 196 H HA 0.340 4.896 4.556 -0.000 0.000 0.359 196 H C 0.891 176.372 175.328 0.256 0.000 1.113 196 H CA 0.340 56.529 56.048 0.235 0.000 1.422 196 H CB 1.118 31.019 29.762 0.231 0.000 1.443 196 H HN 0.153 nan 8.280 nan 0.000 0.591 197 R N 1.423 122.169 120.500 0.410 0.000 2.564 197 R HA 0.121 4.461 4.340 -0.000 0.000 0.284 197 R C -0.885 175.458 176.300 0.072 0.000 1.031 197 R CA -0.866 55.382 56.100 0.247 0.000 0.904 197 R CB 1.959 32.325 30.300 0.110 0.000 1.199 197 R HN 0.419 nan 8.270 nan 0.000 0.443 198 F N 3.399 123.083 119.950 -0.444 0.000 2.607 198 F HA 0.005 4.532 4.527 -0.000 0.000 0.374 198 F C 0.324 175.849 175.800 -0.458 0.000 1.104 198 F CA 0.494 57.864 58.000 -1.050 0.000 1.296 198 F CB 0.703 39.215 39.000 -0.815 0.000 1.085 198 F HN 0.261 nan 8.300 nan 0.000 0.584 199 V N 5.179 124.371 119.914 -1.203 0.000 2.840 199 V HA 0.248 4.368 4.120 -0.000 0.000 0.234 199 V C -0.502 174.965 176.094 -1.045 0.000 1.159 199 V CA 0.042 61.879 62.300 -0.773 0.000 1.194 199 V CB 0.245 31.829 31.823 -0.399 0.000 0.971 199 V HN 0.628 nan 8.190 nan 0.000 0.494 200 L N -0.042 120.417 121.223 -1.274 0.000 2.493 200 L HA 0.820 5.160 4.340 -0.000 0.000 0.265 200 L C -0.356 176.128 176.870 -0.643 0.000 0.954 200 L CA 0.195 54.563 54.840 -0.786 0.000 0.844 200 L CB 1.594 43.331 42.059 -0.537 0.000 1.302 200 L HN 0.192 nan 8.230 nan 0.000 0.405 201 G N 2.702 111.428 108.800 -0.123 0.000 2.568 201 G HA2 0.575 4.535 3.960 -0.000 0.000 0.313 201 G HA3 0.575 4.535 3.960 -0.000 0.000 0.313 201 G C -1.056 173.855 174.900 0.018 0.000 1.227 201 G CA -1.041 44.155 45.100 0.161 0.000 0.979 201 G HN 0.826 nan 8.290 nan 0.000 0.486 202 R N -0.728 119.793 120.500 0.035 0.000 2.698 202 R HA 0.303 4.643 4.340 -0.000 0.000 0.266 202 R C 0.128 176.424 176.300 -0.006 0.000 1.026 202 R CA 0.024 56.115 56.100 -0.015 0.000 1.102 202 R CB 0.438 30.747 30.300 0.015 0.000 0.978 202 R HN 0.333 nan 8.270 nan 0.000 0.436 203 S N 0.341 116.016 115.700 -0.041 0.000 2.585 203 S HA 0.102 4.572 4.470 -0.000 0.000 0.277 203 S C 1.105 175.739 174.600 0.057 0.000 1.241 203 S CA -0.250 57.960 58.200 0.017 0.000 1.041 203 S CB 1.469 64.675 63.200 0.010 0.000 0.987 203 S HN 0.755 nan 8.310 nan 0.000 0.512 204 S N 3.604 119.368 115.700 0.106 0.000 2.441 204 S HA -0.040 4.430 4.470 -0.000 0.000 0.224 204 S C 1.648 176.393 174.600 0.241 0.000 1.043 204 S CA 0.215 58.488 58.200 0.123 0.000 0.948 204 S CB -0.856 62.404 63.200 0.099 0.000 0.810 204 S HN 0.847 nan 8.310 nan 0.000 0.504 205 Y N 3.181 123.575 120.300 0.156 0.000 2.220 205 Y HA 0.229 4.779 4.550 -0.000 0.000 0.291 205 Y C 0.183 176.250 175.900 0.279 0.000 1.129 205 Y CA 1.023 59.245 58.100 0.204 0.000 1.161 205 Y CB -0.208 38.316 38.460 0.106 0.000 0.997 205 Y HN 0.231 nan 8.280 nan 0.000 0.522 206 N N 0.607 119.483 118.700 0.293 0.000 2.469 206 N HA -0.049 4.691 4.740 -0.000 0.000 0.239 206 N C -0.030 175.648 175.510 0.279 0.000 1.053 206 N CA -0.179 53.020 53.050 0.248 0.000 0.937 206 N CB 0.223 38.859 38.487 0.248 0.000 1.163 206 N HN 0.394 nan 8.380 nan 0.000 0.509 207 W N 1.762 123.097 121.300 0.057 0.000 2.392 207 W HA -0.075 4.585 4.660 0.000 0.000 0.279 207 W C 2.079 178.685 176.519 0.144 0.000 1.225 207 W CA -0.108 57.279 57.345 0.069 0.000 1.233 207 W CB -0.696 28.807 29.460 0.071 0.000 1.122 207 W HN 0.698 nan 8.180 nan 0.000 0.561 208 W N 2.308 123.825 121.300 0.362 0.000 2.421 208 W HA -0.125 4.535 4.660 -0.000 0.000 0.270 208 W C 0.259 176.931 176.519 0.255 0.000 1.233 208 W CA 1.601 59.135 57.345 0.315 0.000 1.226 208 W CB -1.106 28.607 29.460 0.421 0.000 1.121 208 W HN 0.243 nan 8.180 nan 0.000 0.579 209 E N 0.852 120.825 120.200 -0.379 0.000 3.105 209 E HA 0.019 4.369 4.350 -0.000 0.000 0.198 209 E C 0.875 177.344 176.600 -0.218 0.000 0.976 209 E CA -0.158 55.940 56.400 -0.502 0.000 1.219 209 E CB -0.860 28.138 29.700 -1.170 0.000 1.081 209 E HN 0.079 nan 8.360 nan 0.000 0.464 210 N N 0.718 119.373 118.700 -0.074 0.000 2.412 210 N HA -0.038 4.702 4.740 -0.000 0.000 0.184 210 N C 1.233 176.732 175.510 -0.018 0.000 1.101 210 N CA 0.119 53.146 53.050 -0.038 0.000 0.881 210 N CB 0.333 38.794 38.487 -0.043 0.000 0.969 210 N HN 0.348 nan 8.380 nan 0.000 0.459 211 L N -0.135 121.089 121.223 0.002 0.000 2.262 211 L HA 0.335 4.675 4.340 -0.000 0.000 0.197 211 L C 0.266 177.163 176.870 0.045 0.000 1.073 211 L CA 0.915 55.779 54.840 0.040 0.000 0.800 211 L CB -0.036 42.077 42.059 0.090 0.000 0.987 211 L HN 0.307 nan 8.230 nan 0.000 0.470 212 K N -0.581 119.824 120.400 0.009 0.000 2.607 212 K HA 0.464 4.784 4.320 -0.000 0.000 0.287 212 K C -1.354 175.249 176.600 0.005 0.000 0.996 212 K CA -0.723 55.579 56.287 0.026 0.000 0.876 212 K CB 1.575 34.088 32.500 0.022 0.000 1.496 212 K HN 0.171 nan 8.250 nan 0.000 0.415 213 I N -2.822 117.749 120.570 0.002 0.000 3.145 213 I HA 0.897 5.067 4.170 -0.000 0.000 0.313 213 I C -0.638 175.376 176.117 -0.171 0.000 1.122 213 I CA -1.075 60.187 61.300 -0.063 0.000 0.987 213 I CB 2.496 40.437 38.000 -0.098 0.000 1.236 213 I HN 0.818 nan 8.210 nan 0.000 0.453 214 G N 1.260 109.735 108.800 -0.543 0.000 2.703 214 G HA2 0.669 4.629 3.960 -0.000 0.000 0.294 214 G HA3 0.669 4.629 3.960 -0.000 0.000 0.294 214 G C -1.369 173.316 174.900 -0.359 0.000 1.451 214 G CA -0.453 44.398 45.100 -0.416 0.000 0.869 214 G HN 1.001 nan 8.290 nan 0.000 0.516 215 A N -0.226 122.536 122.820 -0.096 0.000 2.445 215 A HA 0.760 5.080 4.320 -0.000 0.000 0.242 215 A C 1.144 178.724 177.584 -0.006 0.000 1.075 215 A CA 0.901 52.924 52.037 -0.024 0.000 0.777 215 A CB 0.684 19.671 19.000 -0.021 0.000 1.013 215 A HN 1.720 nan 8.150 nan 0.000 0.493 216 G N 0.492 109.280 108.800 -0.020 0.000 3.110 216 G HA2 0.547 4.507 3.960 -0.000 0.000 0.207 216 G HA3 0.547 4.507 3.960 -0.000 0.000 0.207 216 G C -2.596 172.281 174.900 -0.039 0.000 1.841 216 G CA -0.724 44.332 45.100 -0.073 0.000 0.751 216 G HN 0.562 nan 8.290 nan 0.000 0.771 217 P HA 0.180 nan 4.420 nan 0.000 0.269 217 P C -0.797 176.455 177.300 -0.080 0.000 1.217 217 P CA -0.289 62.751 63.100 -0.100 0.000 0.783 217 P CB 0.071 31.665 31.700 -0.177 0.000 0.898 218 Y N 1.273 121.582 120.300 0.015 0.000 2.578 218 Y HA 0.295 4.845 4.550 -0.000 0.000 0.339 218 Y C -2.246 173.623 175.900 -0.053 0.000 1.231 218 Y CA -3.271 54.800 58.100 -0.049 0.000 1.461 218 Y CB -1.494 36.974 38.460 0.013 0.000 1.323 218 Y HN 0.273 nan 8.280 nan 0.000 0.590 219 P HA 0.135 nan 4.420 nan 0.000 0.267 219 P C -0.567 177.023 177.300 0.484 0.000 1.205 219 P CA 0.338 63.472 63.100 0.057 0.000 0.765 219 P CB 0.771 32.220 31.700 -0.419 0.000 0.828 220 I N 2.289 123.121 120.570 0.436 0.000 2.315 220 I HA 0.194 4.364 4.170 -0.000 0.000 0.291 220 I C 1.118 177.515 176.117 0.466 0.000 1.006 220 I CA -0.610 60.961 61.300 0.451 0.000 1.265 220 I CB 0.888 39.027 38.000 0.231 0.000 1.387 220 I HN 0.319 nan 8.210 nan 0.000 0.475 221 E N 5.518 125.938 120.200 0.368 0.000 2.290 221 E HA 0.224 4.574 4.350 -0.000 0.000 0.277 221 E C -0.455 176.241 176.600 0.161 0.000 1.035 221 E CA -0.171 56.153 56.400 -0.128 0.000 0.873 221 E CB 0.842 30.278 29.700 -0.440 0.000 1.029 221 E HN 0.704 nan 8.360 nan 0.000 0.419 222 T N 0.025 114.622 114.554 0.072 0.000 2.887 222 T HA 0.205 4.555 4.350 -0.000 0.000 0.292 222 T C 1.012 175.804 174.700 0.153 0.000 1.087 222 T CA -0.184 62.006 62.100 0.150 0.000 1.009 222 T CB 1.318 70.248 68.868 0.103 0.000 1.203 222 T HN 0.317 nan 8.240 nan 0.000 0.518 223 S N -0.020 115.768 115.700 0.147 0.000 2.469 223 S HA -0.058 4.412 4.470 -0.000 0.000 0.238 223 S C 1.141 175.794 174.600 0.088 0.000 0.998 223 S CA 0.558 58.838 58.200 0.133 0.000 0.957 223 S CB -0.461 62.790 63.200 0.084 0.000 0.764 223 S HN 0.745 nan 8.310 nan 0.000 0.514 224 E N 1.319 121.572 120.200 0.087 0.000 2.479 224 E HA 0.371 4.721 4.350 -0.000 0.000 0.193 224 E C 1.099 177.781 176.600 0.136 0.000 1.049 224 E CA 0.495 56.962 56.400 0.112 0.000 0.870 224 E CB 0.372 30.135 29.700 0.105 0.000 0.944 224 E HN 0.655 nan 8.360 nan 0.000 0.492 225 G N 0.711 109.555 108.800 0.073 0.000 2.371 225 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.663 225 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.663 225 G C -1.673 173.261 174.900 0.056 0.000 1.311 225 G CA -0.934 44.205 45.100 0.065 0.000 0.985 225 G HN 0.108 nan 8.290 nan 0.000 0.566 226 W N -0.155 121.277 121.300 0.221 0.000 2.356 226 W HA 0.520 5.180 4.660 -0.000 0.000 0.311 226 W C 0.646 177.285 176.519 0.200 0.000 1.328 226 W CA -0.378 57.110 57.345 0.238 0.000 1.251 226 W CB 1.053 30.704 29.460 0.320 0.000 1.280 226 W HN 0.463 nan 8.180 nan 0.000 0.524 227 L N 6.551 128.016 121.223 0.405 0.000 2.283 227 L HA 0.350 4.690 4.340 -0.000 0.000 0.287 227 L C -0.728 176.298 176.870 0.261 0.000 1.073 227 L CA -0.485 54.535 54.840 0.300 0.000 0.822 227 L CB -0.082 42.115 42.059 0.231 0.000 1.186 227 L HN 0.361 nan 8.230 nan 0.000 0.436 228 L N 6.968 128.343 121.223 0.254 0.000 2.276 228 L HA 0.520 4.860 4.340 -0.000 0.000 0.286 228 L C -0.559 176.468 176.870 0.261 0.000 1.024 228 L CA 0.009 54.967 54.840 0.198 0.000 0.826 228 L CB 0.727 42.887 42.059 0.168 0.000 1.211 228 L HN 0.525 nan 8.230 nan 0.000 0.422 229 I N 6.756 127.418 120.570 0.153 0.000 2.352 229 I HA 0.245 4.415 4.170 -0.000 0.000 0.290 229 I C -0.633 175.554 176.117 0.115 0.000 1.036 229 I CA -0.253 61.112 61.300 0.109 0.000 1.336 229 I CB 0.228 38.213 38.000 -0.025 0.000 1.407 229 I HN 0.631 nan 8.210 nan 0.000 0.497 230 Y N 5.258 125.620 120.300 0.104 0.000 2.576 230 Y HA 0.564 5.114 4.550 -0.000 0.000 0.346 230 Y C -0.380 175.614 175.900 0.158 0.000 1.018 230 Y CA -1.289 56.822 58.100 0.019 0.000 1.050 230 Y CB 0.858 39.303 38.460 -0.025 0.000 1.280 230 Y HN 0.533 nan 8.280 nan 0.000 0.474 231 H N 0.287 119.480 119.070 0.207 0.000 2.483 231 H HA 0.813 5.369 4.556 -0.000 0.000 0.338 231 H C -0.882 174.673 175.328 0.378 0.000 1.152 231 H CA -0.740 55.460 56.048 0.253 0.000 1.264 231 H CB 1.831 31.674 29.762 0.137 0.000 1.510 231 H HN 1.087 nan 8.280 nan 0.000 0.530 232 G N 0.652 109.783 108.800 0.551 0.000 2.638 232 G HA2 0.476 4.436 3.960 -0.000 0.000 0.302 232 G HA3 0.476 4.436 3.960 -0.000 0.000 0.302 232 G C -1.463 173.583 174.900 0.244 0.000 1.365 232 G CA -0.612 44.644 45.100 0.260 0.000 0.987 232 G HN 0.573 nan 8.290 nan 0.000 0.495 233 V N 0.264 120.197 119.914 0.033 0.000 2.735 233 V HA 0.803 4.923 4.120 -0.000 0.000 0.310 233 V C 0.057 176.187 176.094 0.060 0.000 1.061 233 V CA -0.694 61.567 62.300 -0.065 0.000 0.913 233 V CB 1.983 33.570 31.823 -0.393 0.000 1.005 233 V HN 0.842 nan 8.190 nan 0.000 0.428 234 T N 3.289 117.930 114.554 0.146 0.000 2.907 234 T HA 0.701 5.051 4.350 -0.000 0.000 0.292 234 T C -1.491 173.302 174.700 0.155 0.000 1.043 234 T CA -0.442 61.747 62.100 0.148 0.000 1.003 234 T CB 1.435 70.423 68.868 0.200 0.000 1.084 234 T HN 0.526 nan 8.240 nan 0.000 0.483 235 L N 4.562 125.825 121.223 0.067 0.000 2.287 235 L HA 0.674 5.014 4.340 -0.000 0.000 0.287 235 L C 0.496 177.318 176.870 -0.080 0.000 1.022 235 L CA -0.039 54.764 54.840 -0.063 0.000 0.814 235 L CB 1.171 43.163 42.059 -0.111 0.000 1.217 235 L HN 0.889 nan 8.230 nan 0.000 0.420 236 T N 0.197 114.697 114.554 -0.090 0.000 2.910 236 T HA 0.224 4.574 4.350 -0.000 0.000 0.279 236 T C 1.556 176.196 174.700 -0.100 0.000 0.989 236 T CA -0.063 62.004 62.100 -0.056 0.000 0.968 236 T CB 0.754 69.617 68.868 -0.008 0.000 1.135 236 T HN 0.863 nan 8.240 nan 0.000 0.562 237 C N -0.003 119.257 119.300 -0.067 0.000 2.437 237 C HA 0.179 4.639 4.460 -0.000 0.000 0.283 237 C C 1.592 176.528 174.990 -0.090 0.000 1.424 237 C CA 0.153 59.126 59.018 -0.076 0.000 1.782 237 C CB -1.802 25.910 27.740 -0.047 0.000 1.833 237 C HN 0.768 nan 8.230 nan 0.000 0.532 238 N N 1.131 119.779 118.700 -0.085 0.000 2.203 238 N HA 0.442 5.182 4.740 -0.000 0.000 0.207 238 N C 0.632 176.071 175.510 -0.119 0.000 1.130 238 N CA 1.182 54.180 53.050 -0.088 0.000 0.861 238 N CB 0.979 39.433 38.487 -0.055 0.000 1.005 238 N HN 0.884 nan 8.380 nan 0.000 0.507 239 G N -0.489 108.199 108.800 -0.186 0.000 2.334 239 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.315 239 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.315 239 G C -1.700 173.033 174.900 -0.277 0.000 1.284 239 G CA -1.047 43.884 45.100 -0.282 0.000 0.985 239 G HN -0.013 nan 8.290 nan 0.000 0.504 240 Y N -0.929 119.399 120.300 0.045 0.000 2.304 240 Y HA 0.522 5.072 4.550 -0.000 0.000 0.327 240 Y C 0.918 176.910 175.900 0.154 0.000 1.209 240 Y CA -0.403 57.755 58.100 0.097 0.000 1.299 240 Y CB 1.624 40.187 38.460 0.172 0.000 1.249 240 Y HN 0.337 nan 8.280 nan 0.000 0.519 241 V N 3.601 123.703 119.914 0.313 0.000 2.407 241 V HA 0.242 4.362 4.120 -0.000 0.000 0.291 241 V C -1.156 175.134 176.094 0.327 0.000 1.018 241 V CA -1.192 61.280 62.300 0.286 0.000 0.842 241 V CB 0.496 32.428 31.823 0.182 0.000 0.996 241 V HN 0.505 nan 8.190 nan 0.000 0.426 242 Y N 2.557 122.981 120.300 0.208 0.000 2.341 242 Y HA 0.594 5.144 4.550 -0.000 0.000 0.340 242 Y C 0.922 176.950 175.900 0.213 0.000 0.997 242 Y CA 0.094 58.350 58.100 0.259 0.000 1.149 242 Y CB 1.738 40.357 38.460 0.265 0.000 1.171 242 Y HN 0.651 nan 8.280 nan 0.000 0.494 243 S N 3.629 119.561 115.700 0.387 0.000 2.759 243 S HA 0.767 5.237 4.470 -0.000 0.000 0.310 243 S C -1.204 173.615 174.600 0.365 0.000 1.123 243 S CA -0.782 57.512 58.200 0.156 0.000 0.959 243 S CB 1.438 64.580 63.200 -0.097 0.000 1.172 243 S HN 0.457 nan 8.310 nan 0.000 0.539 244 F N -1.418 118.519 119.950 -0.022 0.000 2.599 244 F HA 0.965 5.492 4.527 0.000 0.000 0.311 244 F C 0.001 175.691 175.800 -0.184 0.000 1.076 244 F CA -0.680 57.312 58.000 -0.012 0.000 0.937 244 F CB 1.004 39.977 39.000 -0.046 0.000 1.282 244 F HN 0.749 nan 8.300 nan 0.000 0.460 245 G N 0.170 108.988 108.800 0.031 0.000 3.166 245 G HA2 0.881 4.841 3.960 -0.000 0.000 0.267 245 G HA3 0.881 4.841 3.960 -0.000 0.000 0.267 245 G C -2.015 172.842 174.900 -0.070 0.000 1.256 245 G CA -0.638 44.444 45.100 -0.030 0.000 0.859 245 G HN 1.388 nan 8.290 nan 0.000 0.590 246 A N -1.894 121.012 122.820 0.143 0.000 2.594 246 A HA 0.957 5.277 4.320 -0.000 0.000 0.295 246 A C -0.598 177.302 177.584 0.527 0.000 1.071 246 A CA 0.223 52.457 52.037 0.329 0.000 0.685 246 A CB 1.296 20.465 19.000 0.282 0.000 1.285 246 A HN 2.229 nan 8.150 nan 0.000 0.405 247 A N 0.429 123.552 122.820 0.506 0.000 2.479 247 A HA 0.870 5.190 4.320 -0.000 0.000 0.296 247 A C -1.391 176.382 177.584 0.315 0.000 1.121 247 A CA -0.526 51.736 52.037 0.376 0.000 0.743 247 A CB 1.144 20.305 19.000 0.269 0.000 1.323 247 A HN 0.980 nan 8.150 nan 0.000 0.415 248 L N 1.180 122.587 121.223 0.307 0.000 2.325 248 L HA 0.503 4.843 4.340 -0.000 0.000 0.281 248 L C -0.980 176.057 176.870 0.278 0.000 1.004 248 L CA -0.214 54.818 54.840 0.319 0.000 0.823 248 L CB 1.436 43.721 42.059 0.377 0.000 1.236 248 L HN 0.590 nan 8.230 nan 0.000 0.415 249 L N 2.185 123.607 121.223 0.331 0.000 2.334 249 L HA 0.422 4.761 4.340 -0.000 0.000 0.275 249 L C 0.228 177.315 176.870 0.361 0.000 1.036 249 L CA -0.750 54.281 54.840 0.318 0.000 0.807 249 L CB 1.499 43.783 42.059 0.375 0.000 1.231 249 L HN 0.556 nan 8.230 nan 0.000 0.438 250 D N 1.590 122.139 120.400 0.249 0.000 2.455 250 D HA 0.010 4.650 4.640 -0.000 0.000 0.241 250 D C 0.994 177.495 176.300 0.336 0.000 1.138 250 D CA 0.096 54.222 54.000 0.210 0.000 0.877 250 D CB 1.257 42.127 40.800 0.118 0.000 1.187 250 D HN 0.479 nan 8.370 nan 0.000 0.451 251 L N 3.119 124.466 121.223 0.207 0.000 2.046 251 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 251 L C 1.893 178.954 176.870 0.319 0.000 1.077 251 L CA 1.044 55.988 54.840 0.174 0.000 0.747 251 L CB -0.179 41.831 42.059 -0.081 0.000 0.896 251 L HN 0.467 nan 8.230 nan 0.000 0.432 252 D N -1.170 119.323 120.400 0.155 0.000 2.213 252 D HA -0.065 4.575 4.640 -0.000 0.000 0.205 252 D C 0.366 176.705 176.300 0.066 0.000 0.961 252 D CA 0.926 54.982 54.000 0.094 0.000 0.853 252 D CB 0.189 41.017 40.800 0.046 0.000 0.967 252 D HN 0.152 nan 8.370 nan 0.000 0.496 253 D N -0.074 120.371 120.400 0.076 0.000 2.408 253 D HA 0.134 4.774 4.640 -0.000 0.000 0.261 253 D C -2.088 174.245 176.300 0.055 0.000 1.190 253 D CA -2.028 51.991 54.000 0.032 0.000 0.910 253 D CB 1.710 42.522 40.800 0.020 0.000 1.097 253 D HN -0.140 nan 8.370 nan 0.000 0.522 254 P HA -0.066 nan 4.420 nan 0.000 0.239 254 P C 1.027 178.347 177.300 0.033 0.000 1.184 254 P CA 0.444 63.583 63.100 0.064 0.000 0.760 254 P CB 0.065 31.660 31.700 -0.175 0.000 0.884 255 S N -1.421 114.272 115.700 -0.012 0.000 2.522 255 S HA -0.035 4.435 4.470 -0.000 0.000 0.227 255 S C 1.004 175.589 174.600 -0.026 0.000 0.986 255 S CA 0.003 58.181 58.200 -0.036 0.000 0.929 255 S CB -0.630 62.553 63.200 -0.028 0.000 0.769 255 S HN 0.086 nan 8.310 nan 0.000 0.529 256 K N 1.954 122.361 120.400 0.012 0.000 2.262 256 K HA 0.404 4.724 4.320 -0.000 0.000 0.282 256 K C -1.252 175.361 176.600 0.022 0.000 1.066 256 K CA -0.493 55.802 56.287 0.013 0.000 0.901 256 K CB 1.049 33.561 32.500 0.020 0.000 1.089 256 K HN 0.067 nan 8.250 nan 0.000 0.476 257 V N 7.162 127.071 119.914 -0.009 0.000 2.432 257 V HA 0.090 4.210 4.120 -0.000 0.000 0.275 257 V C 1.186 177.253 176.094 -0.045 0.000 1.043 257 V CA -0.261 62.038 62.300 -0.003 0.000 0.925 257 V CB 1.200 33.006 31.823 -0.028 0.000 0.985 257 V HN 0.856 nan 8.190 nan 0.000 0.466 258 L N 4.455 125.652 121.223 -0.044 0.000 2.253 258 L HA 0.256 4.596 4.340 -0.000 0.000 0.205 258 L C -0.233 176.286 176.870 -0.585 0.000 1.078 258 L CA 0.954 55.629 54.840 -0.275 0.000 0.805 258 L CB 0.088 42.062 42.059 -0.142 0.000 0.963 258 L HN 0.530 nan 8.230 nan 0.000 0.459 259 Y N -1.488 118.861 120.300 0.081 0.000 2.581 259 Y HA 0.570 5.120 4.550 -0.000 0.000 0.337 259 Y C -0.576 175.389 175.900 0.107 0.000 1.108 259 Y CA -1.210 56.937 58.100 0.078 0.000 1.033 259 Y CB 1.618 40.127 38.460 0.081 0.000 1.318 259 Y HN -0.179 nan 8.280 nan 0.000 0.459 260 R N 1.241 121.910 120.500 0.281 0.000 2.523 260 R HA 0.437 4.777 4.340 -0.000 0.000 0.278 260 R C -1.505 174.932 176.300 0.230 0.000 1.150 260 R CA -0.382 55.875 56.100 0.261 0.000 0.987 260 R CB 1.735 32.145 30.300 0.184 0.000 1.232 260 R HN 0.721 nan 8.270 nan 0.000 0.424 261 S N 2.648 118.510 115.700 0.269 0.000 2.510 261 S HA 0.059 4.528 4.470 -0.000 0.000 0.279 261 S C 1.456 176.179 174.600 0.206 0.000 1.284 261 S CA -0.311 57.974 58.200 0.141 0.000 1.059 261 S CB 0.641 63.951 63.200 0.183 0.000 0.901 261 S HN 0.715 nan 8.310 nan 0.000 0.491 262 R N 3.659 124.146 120.500 -0.021 0.000 2.148 262 R HA -0.027 4.313 4.340 -0.000 0.000 0.227 262 R C -0.409 175.989 176.300 0.162 0.000 1.103 262 R CA 0.921 57.039 56.100 0.031 0.000 0.983 262 R CB -0.307 29.866 30.300 -0.212 0.000 0.874 262 R HN 0.556 nan 8.270 nan 0.000 0.451 263 Y N 1.360 121.711 120.300 0.083 0.000 2.334 263 Y HA 0.225 4.775 4.550 -0.000 0.000 0.328 263 Y C 0.090 175.791 175.900 -0.332 0.000 1.130 263 Y CA -2.558 55.407 58.100 -0.226 0.000 1.163 263 Y CB 0.281 38.608 38.460 -0.221 0.000 1.207 263 Y HN -0.030 nan 8.280 nan 0.000 0.471 264 Y N -0.315 119.574 120.300 -0.685 0.000 2.385 264 Y HA 0.275 4.825 4.550 -0.000 0.000 0.346 264 Y C 0.590 176.255 175.900 -0.391 0.000 1.270 264 Y CA -1.186 56.328 58.100 -0.977 0.000 1.472 264 Y CB 0.041 37.628 38.460 -1.456 0.000 1.354 264 Y HN 0.573 nan 8.280 nan 0.000 0.611 265 L N 0.542 121.635 121.223 -0.216 0.000 2.270 265 L HA 0.206 4.546 4.340 -0.000 0.000 0.210 265 L C -0.151 176.422 176.870 -0.496 0.000 1.104 265 L CA 0.617 55.245 54.840 -0.354 0.000 0.804 265 L CB 0.035 41.913 42.059 -0.301 0.000 0.937 265 L HN 0.660 nan 8.230 nan 0.000 0.450 266 L N -1.709 119.039 121.223 -0.793 0.000 2.545 266 L HA 0.484 4.824 4.340 -0.000 0.000 0.258 266 L C -0.776 175.534 176.870 -0.934 0.000 0.942 266 L CA 0.050 54.364 54.840 -0.876 0.000 0.855 266 L CB 2.428 43.728 42.059 -1.265 0.000 1.374 266 L HN -0.275 nan 8.230 nan 0.000 0.411 267 T N 3.127 117.207 114.554 -0.790 0.000 2.883 267 T HA 0.696 5.046 4.350 -0.000 0.000 0.301 267 T C -2.915 171.567 174.700 -0.363 0.000 1.158 267 T CA -1.657 60.008 62.100 -0.723 0.000 1.007 267 T CB 2.106 70.207 68.868 -1.277 0.000 1.186 267 T HN 0.302 nan 8.240 nan 0.000 0.499 268 P HA 0.316 nan 4.420 nan 0.000 0.267 268 P C -0.235 176.987 177.300 -0.129 0.000 1.209 268 P CA 0.427 63.460 63.100 -0.110 0.000 0.763 268 P CB 0.467 32.149 31.700 -0.029 0.000 0.816 269 E N 0.535 120.648 120.200 -0.145 0.000 2.783 269 E HA 0.041 4.391 4.350 -0.000 0.000 0.205 269 E C -0.027 176.474 176.600 -0.165 0.000 0.955 269 E CA -0.161 56.163 56.400 -0.127 0.000 1.594 269 E CB 0.181 29.819 29.700 -0.103 0.000 1.686 269 E HN 0.463 nan 8.360 nan 0.000 0.902 270 E N 1.612 121.641 120.200 -0.284 0.000 2.349 270 E HA 0.033 4.383 4.350 -0.000 0.000 0.262 270 E C 0.531 176.873 176.600 -0.430 0.000 1.088 270 E CA 0.110 56.257 56.400 -0.421 0.000 0.899 270 E CB 1.259 30.494 29.700 -0.775 0.000 1.044 270 E HN 0.176 nan 8.360 nan 0.000 0.420 271 E N 1.252 121.279 120.200 -0.288 0.000 2.118 271 E HA -0.248 4.101 4.350 -0.000 0.000 0.195 271 E C 1.459 178.006 176.600 -0.087 0.000 0.992 271 E CA 1.425 57.748 56.400 -0.128 0.000 0.804 271 E CB -0.158 29.524 29.700 -0.030 0.000 0.741 271 E HN 0.602 nan 8.360 nan 0.000 0.458 272 Y N -0.754 119.537 120.300 -0.015 0.000 2.583 272 Y HA 0.174 4.724 4.550 -0.000 0.000 0.293 272 Y C 1.244 177.221 175.900 0.127 0.000 1.157 272 Y CA 0.529 58.614 58.100 -0.025 0.000 1.315 272 Y CB -0.154 38.093 38.460 -0.354 0.000 1.021 272 Y HN 0.019 nan 8.280 nan 0.000 0.536 273 E N 0.237 120.344 120.200 -0.155 0.000 2.330 273 E HA 0.001 4.350 4.350 -0.000 0.000 0.200 273 E C 1.594 178.197 176.600 0.004 0.000 0.922 273 E CA 0.973 57.374 56.400 0.002 0.000 0.935 273 E CB 0.175 29.832 29.700 -0.072 0.000 0.917 273 E HN 0.552 nan 8.360 nan 0.000 0.491 274 T N -1.594 112.934 114.554 -0.045 0.000 3.040 274 T HA 0.217 4.567 4.350 -0.000 0.000 0.250 274 T C 0.490 175.187 174.700 -0.006 0.000 1.058 274 T CA -0.226 61.859 62.100 -0.025 0.000 0.988 274 T CB 0.349 69.188 68.868 -0.048 0.000 0.993 274 T HN -0.168 nan 8.240 nan 0.000 0.519 275 V N 0.720 120.645 119.914 0.019 0.000 2.638 275 V HA 0.838 4.958 4.120 -0.000 0.000 0.306 275 V C 0.494 176.624 176.094 0.059 0.000 1.052 275 V CA 0.021 62.339 62.300 0.030 0.000 0.885 275 V CB 1.142 32.986 31.823 0.036 0.000 0.999 275 V HN 0.792 nan 8.190 nan 0.000 0.424 276 G N 2.482 111.293 108.800 0.018 0.000 2.356 276 G HA2 0.073 4.033 3.960 -0.000 0.000 0.266 276 G HA3 0.073 4.033 3.960 -0.000 0.000 0.266 276 G C -0.206 174.687 174.900 -0.012 0.000 1.312 276 G CA 0.034 45.138 45.100 0.006 0.000 0.922 276 G HN 0.519 nan 8.290 nan 0.000 0.480 277 F N 0.523 120.348 119.950 -0.210 0.000 2.095 277 F HA 0.225 4.752 4.527 -0.000 0.000 0.298 277 F C 1.295 176.968 175.800 -0.210 0.000 1.104 277 F CA 2.139 60.002 58.000 -0.227 0.000 1.232 277 F CB 0.098 38.897 39.000 -0.335 0.000 0.987 277 F HN 0.230 nan 8.300 nan 0.000 0.475 278 V N 2.493 122.280 119.914 -0.211 0.000 2.340 278 V HA 0.300 4.420 4.120 -0.000 0.000 0.277 278 V C -2.363 173.656 176.094 -0.124 0.000 1.017 278 V CA -1.923 60.227 62.300 -0.250 0.000 0.820 278 V CB 0.773 32.432 31.823 -0.273 0.000 1.028 278 V HN -0.050 nan 8.190 nan 0.000 0.436 279 P HA 0.181 nan 4.420 nan 0.000 0.267 279 P C 0.261 177.567 177.300 0.011 0.000 1.200 279 P CA 0.231 63.313 63.100 -0.031 0.000 0.772 279 P CB 0.254 31.932 31.700 -0.035 0.000 0.855 280 N N -0.857 117.863 118.700 0.033 0.000 2.780 280 N HA -0.105 4.635 4.740 -0.000 0.000 0.247 280 N C -1.279 174.314 175.510 0.139 0.000 1.076 280 N CA 0.607 53.700 53.050 0.072 0.000 0.688 280 N CB -1.628 36.906 38.487 0.077 0.000 0.957 280 N HN 0.114 nan 8.380 nan 0.000 0.551 281 V N 0.305 120.290 119.914 0.119 0.000 2.577 281 V HA 0.636 4.756 4.120 -0.000 0.000 0.303 281 V C 0.167 176.406 176.094 0.243 0.000 1.042 281 V CA -0.955 61.443 62.300 0.162 0.000 0.872 281 V CB 2.421 34.222 31.823 -0.036 0.000 0.998 281 V HN 0.129 nan 8.190 nan 0.000 0.423 282 V N 2.153 122.264 119.914 0.328 0.000 2.443 282 V HA 0.721 4.840 4.120 -0.000 0.000 0.293 282 V C -1.180 175.242 176.094 0.546 0.000 1.021 282 V CA -0.579 61.986 62.300 0.443 0.000 0.848 282 V CB 1.489 33.426 31.823 0.191 0.000 0.998 282 V HN 0.691 nan 8.190 nan 0.000 0.424 283 F N 8.069 128.242 119.950 0.373 0.000 2.513 283 F HA 0.735 5.262 4.527 -0.000 0.000 0.358 283 F C -2.583 173.324 175.800 0.179 0.000 1.118 283 F CA -2.380 55.759 58.000 0.233 0.000 1.037 283 F CB 2.593 41.651 39.000 0.096 0.000 1.276 283 F HN 0.438 nan 8.300 nan 0.000 0.446 284 P HA 0.140 nan 4.420 nan 0.000 0.281 284 P C -0.254 176.964 177.300 -0.137 0.000 1.252 284 P CA -0.003 62.907 63.100 -0.317 0.000 0.778 284 P CB 1.790 32.938 31.700 -0.920 0.000 0.895 285 C N 2.944 122.257 119.300 0.022 0.000 2.937 285 C HA 0.592 5.052 4.460 -0.000 0.000 0.426 285 C C 0.966 175.973 174.990 0.027 0.000 1.321 285 C CA 0.573 59.635 59.018 0.074 0.000 2.082 285 C CB 0.045 27.856 27.740 0.117 0.000 2.834 285 C HN 0.705 nan 8.230 nan 0.000 0.593 286 A N 0.079 122.917 122.820 0.030 0.000 2.589 286 A HA 0.806 5.126 4.320 -0.000 0.000 0.296 286 A C -1.449 176.173 177.584 0.064 0.000 1.062 286 A CA 0.222 52.281 52.037 0.036 0.000 0.686 286 A CB 0.673 19.688 19.000 0.026 0.000 1.282 286 A HN 0.593 nan 8.150 nan 0.000 0.404 287 A N 1.492 124.298 122.820 -0.024 0.000 2.356 287 A HA 0.752 5.072 4.320 -0.000 0.000 0.310 287 A C -1.009 176.611 177.584 0.060 0.000 1.075 287 A CA -0.381 51.654 52.037 -0.003 0.000 0.746 287 A CB 0.742 19.683 19.000 -0.099 0.000 1.221 287 A HN 0.890 nan 8.150 nan 0.000 0.443 288 L N 1.251 122.571 121.223 0.162 0.000 2.309 288 L HA 0.621 4.961 4.340 -0.000 0.000 0.282 288 L C -0.399 176.569 176.870 0.163 0.000 1.036 288 L CA -0.607 54.363 54.840 0.217 0.000 0.806 288 L CB 1.744 43.989 42.059 0.309 0.000 1.220 288 L HN 0.715 nan 8.230 nan 0.000 0.429 289 C N 2.142 121.544 119.300 0.171 0.000 2.397 289 C HA 0.346 4.806 4.460 -0.000 0.000 0.325 289 C C -0.447 174.621 174.990 0.129 0.000 1.201 289 C CA -0.759 58.338 59.018 0.132 0.000 1.377 289 C CB 0.910 28.725 27.740 0.124 0.000 2.038 289 C HN 0.833 nan 8.230 nan 0.000 0.457 290 D N 3.843 124.291 120.400 0.080 0.000 2.374 290 D HA 0.402 5.042 4.640 -0.000 0.000 0.240 290 D C 1.078 177.400 176.300 0.037 0.000 1.229 290 D CA 0.414 54.448 54.000 0.056 0.000 0.895 290 D CB 1.406 42.206 40.800 0.000 0.000 1.046 290 D HN 0.714 nan 8.370 nan 0.000 0.498 291 A N 4.138 126.990 122.820 0.054 0.000 1.997 291 A HA -0.240 4.080 4.320 -0.000 0.000 0.221 291 A C 1.830 179.416 177.584 0.003 0.000 1.172 291 A CA 1.495 53.548 52.037 0.027 0.000 0.645 291 A CB -0.253 18.765 19.000 0.029 0.000 0.813 291 A HN 0.600 nan 8.150 nan 0.000 0.454 292 D N -1.014 119.389 120.400 0.005 0.000 2.178 292 D HA -0.088 4.552 4.640 -0.000 0.000 0.202 292 D C 2.003 178.295 176.300 -0.013 0.000 0.974 292 D CA 2.063 56.058 54.000 -0.007 0.000 0.841 292 D CB -0.126 40.670 40.800 -0.007 0.000 0.953 292 D HN 0.672 nan 8.370 nan 0.000 0.478 293 T N -5.065 109.480 114.554 -0.016 0.000 2.958 293 T HA 0.388 4.738 4.350 -0.000 0.000 0.256 293 T C 1.640 176.381 174.700 0.069 0.000 0.983 293 T CA 0.624 62.721 62.100 -0.006 0.000 0.924 293 T CB 1.234 70.060 68.868 -0.070 0.000 1.136 293 T HN 0.132 nan 8.240 nan 0.000 0.506 294 G N 2.265 111.100 108.800 0.058 0.000 2.179 294 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.260 294 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.260 294 G C 0.194 175.167 174.900 0.123 0.000 0.977 294 G CA -0.129 45.050 45.100 0.131 0.000 0.641 294 G HN 0.673 nan 8.290 nan 0.000 0.533 295 R N -0.024 120.413 120.500 -0.105 0.000 2.538 295 R HA 0.374 4.714 4.340 -0.000 0.000 0.282 295 R C 0.029 176.272 176.300 -0.096 0.000 1.009 295 R CA 0.300 56.117 56.100 -0.473 0.000 1.063 295 R CB 0.829 30.508 30.300 -1.036 0.000 0.945 295 R HN 0.137 nan 8.270 nan 0.000 0.414 296 V N 2.097 122.055 119.914 0.072 0.000 2.555 296 V HA 0.604 4.724 4.120 -0.000 0.000 0.302 296 V C -0.257 175.977 176.094 0.233 0.000 1.038 296 V CA -0.886 61.492 62.300 0.131 0.000 0.887 296 V CB 1.866 33.733 31.823 0.073 0.000 0.991 296 V HN 0.881 nan 8.190 nan 0.000 0.434 297 A N 5.746 128.660 122.820 0.157 0.000 2.319 297 A HA 0.864 5.183 4.320 -0.000 0.000 0.310 297 A C -0.825 176.683 177.584 -0.126 0.000 1.152 297 A CA -0.442 51.608 52.037 0.021 0.000 0.783 297 A CB 0.635 19.698 19.000 0.105 0.000 1.184 297 A HN 0.769 nan 8.150 nan 0.000 0.474 298 I N 2.743 123.154 120.570 -0.264 0.000 2.339 298 I HA 0.271 4.441 4.170 -0.000 0.000 0.290 298 I C -1.055 174.950 176.117 -0.187 0.000 0.994 298 I CA -0.498 60.711 61.300 -0.151 0.000 1.191 298 I CB 1.032 38.957 38.000 -0.125 0.000 1.343 298 I HN 0.605 nan 8.210 nan 0.000 0.458 299 Y N 6.666 126.939 120.300 -0.044 0.000 2.316 299 Y HA 0.381 4.931 4.550 -0.000 0.000 0.331 299 Y C -0.156 175.781 175.900 0.061 0.000 1.083 299 Y CA -0.298 57.782 58.100 -0.033 0.000 1.206 299 Y CB 0.660 39.079 38.460 -0.068 0.000 1.195 299 Y HN 0.429 nan 8.280 nan 0.000 0.497 300 Y N -0.487 119.873 120.300 0.100 0.000 2.553 300 Y HA 0.841 5.391 4.550 -0.000 0.000 0.347 300 Y C -0.149 175.885 175.900 0.223 0.000 1.019 300 Y CA -2.380 55.799 58.100 0.132 0.000 1.032 300 Y CB 0.886 39.412 38.460 0.110 0.000 1.284 300 Y HN 0.704 nan 8.280 nan 0.000 0.466 301 G N 0.950 109.975 108.800 0.374 0.000 2.370 301 G HA2 0.531 4.491 3.960 -0.000 0.000 0.272 301 G HA3 0.531 4.491 3.960 -0.000 0.000 0.272 301 G C -1.041 174.089 174.900 0.384 0.000 1.208 301 G CA -0.313 44.990 45.100 0.338 0.000 0.856 301 G HN 1.079 nan 8.290 nan 0.000 0.500 302 A N 2.004 124.999 122.820 0.292 0.000 2.304 302 A HA 0.745 5.065 4.320 -0.000 0.000 0.314 302 A C 1.005 178.730 177.584 0.234 0.000 1.187 302 A CA 0.351 52.606 52.037 0.364 0.000 0.810 302 A CB 0.805 20.103 19.000 0.497 0.000 1.183 302 A HN 2.604 nan 8.150 nan 0.000 0.487 303 A N 3.060 125.965 122.820 0.141 0.000 2.798 303 A HA -0.160 4.160 4.320 -0.000 0.000 0.282 303 A C 0.532 178.011 177.584 -0.175 0.000 1.464 303 A CA 1.371 53.413 52.037 0.007 0.000 0.844 303 A CB -2.290 16.749 19.000 0.065 0.000 1.006 303 A HN 1.634 nan 8.150 nan 0.000 0.577 304 D N -3.184 117.035 120.400 -0.301 0.000 2.737 304 D HA -0.175 4.465 4.640 -0.000 0.000 0.233 304 D C 0.882 176.466 176.300 -1.193 0.000 1.155 304 D CA 2.113 55.519 54.000 -0.991 0.000 0.667 304 D CB -1.421 38.900 40.800 -0.799 0.000 1.060 304 D HN 0.841 nan 8.370 nan 0.000 0.427 305 T N -2.647 111.557 114.554 -0.582 0.000 3.048 305 T HA 0.113 4.463 4.350 -0.000 0.000 0.254 305 T C 0.148 174.521 174.700 -0.544 0.000 0.942 305 T CA 0.106 61.848 62.100 -0.597 0.000 0.931 305 T CB 0.558 69.026 68.868 -0.667 0.000 1.220 305 T HN 0.294 nan 8.240 nan 0.000 0.503 306 H N -0.532 118.568 119.070 0.051 0.000 2.946 306 H HA 0.719 5.275 4.556 -0.000 0.000 0.365 306 H C -1.181 174.181 175.328 0.056 0.000 1.197 306 H CA -0.873 55.202 56.048 0.045 0.000 1.131 306 H CB 1.414 31.169 29.762 -0.011 0.000 1.849 306 H HN -0.102 nan 8.280 nan 0.000 0.555 307 V N 1.060 121.054 119.914 0.134 0.000 2.427 307 V HA 0.735 4.855 4.120 -0.000 0.000 0.286 307 V C 0.005 176.028 176.094 -0.118 0.000 1.034 307 V CA -0.334 61.984 62.300 0.031 0.000 0.893 307 V CB 0.902 32.761 31.823 0.060 0.000 0.982 307 V HN 0.955 nan 8.190 nan 0.000 0.452 308 A N 5.148 127.746 122.820 -0.369 0.000 2.479 308 A HA 0.950 5.270 4.320 -0.000 0.000 0.296 308 A C -1.288 175.936 177.584 -0.601 0.000 1.121 308 A CA -0.688 51.008 52.037 -0.569 0.000 0.743 308 A CB 1.543 20.041 19.000 -0.837 0.000 1.323 308 A HN 0.716 nan 8.150 nan 0.000 0.415 309 L N 0.377 121.359 121.223 -0.401 0.000 2.342 309 L HA 0.798 5.138 4.340 -0.000 0.000 0.271 309 L C 0.201 176.843 176.870 -0.380 0.000 1.008 309 L CA -0.517 54.011 54.840 -0.519 0.000 0.818 309 L CB 2.073 43.659 42.059 -0.787 0.000 1.296 309 L HN 0.916 nan 8.230 nan 0.000 0.427 310 A N 2.213 124.715 122.820 -0.530 0.000 2.454 310 A HA 0.900 5.220 4.320 -0.000 0.000 0.302 310 A C -1.537 175.410 177.584 -1.061 0.000 1.079 310 A CA -0.360 51.294 52.037 -0.638 0.000 0.731 310 A CB 1.262 20.146 19.000 -0.193 0.000 1.299 310 A HN 0.440 nan 8.150 nan 0.000 0.413 311 F N 0.068 119.548 119.950 -0.785 0.000 2.577 311 F HA 0.859 5.386 4.527 -0.000 0.000 0.318 311 F C 0.787 175.712 175.800 -1.458 0.000 1.065 311 F CA -0.005 57.357 58.000 -1.063 0.000 0.929 311 F CB 2.679 40.793 39.000 -1.477 0.000 1.237 311 F HN 1.001 nan 8.300 nan 0.000 0.468 312 G N -0.115 108.296 108.800 -0.647 0.000 2.488 312 G HA2 0.463 4.423 3.960 -0.000 0.000 0.301 312 G HA3 0.463 4.423 3.960 -0.000 0.000 0.301 312 G C -2.582 172.300 174.900 -0.029 0.000 1.339 312 G CA -0.712 44.089 45.100 -0.498 0.000 0.803 312 G HN 0.331 nan 8.290 nan 0.000 0.482 313 Y N -0.097 120.376 120.300 0.289 0.000 2.360 313 Y HA 0.454 5.004 4.550 -0.000 0.000 0.337 313 Y C 1.602 177.595 175.900 0.155 0.000 1.039 313 Y CA -0.498 57.743 58.100 0.235 0.000 1.109 313 Y CB 2.119 40.733 38.460 0.256 0.000 1.201 313 Y HN 0.506 nan 8.280 nan 0.000 0.458 314 I N 1.829 122.561 120.570 0.271 0.000 2.286 314 I HA -0.296 3.874 4.170 -0.000 0.000 0.248 314 I C 1.695 177.921 176.117 0.182 0.000 1.115 314 I CA 1.858 63.270 61.300 0.186 0.000 1.392 314 I CB 0.030 38.114 38.000 0.141 0.000 1.065 314 I HN 0.807 nan 8.210 nan 0.000 0.418 315 D N 0.106 120.618 120.400 0.186 0.000 2.144 315 D HA -0.243 4.397 4.640 -0.000 0.000 0.200 315 D C 1.733 178.129 176.300 0.160 0.000 0.978 315 D CA 1.228 55.311 54.000 0.138 0.000 0.833 315 D CB -0.640 40.217 40.800 0.094 0.000 0.961 315 D HN 0.522 nan 8.370 nan 0.000 0.470 316 E N 0.500 120.832 120.200 0.220 0.000 2.072 316 E HA -0.054 4.296 4.350 -0.000 0.000 0.191 316 E C 2.507 179.254 176.600 0.245 0.000 0.985 316 E CA 0.426 56.969 56.400 0.238 0.000 0.801 316 E CB -0.010 29.879 29.700 0.315 0.000 0.750 316 E HN 0.346 nan 8.360 nan 0.000 0.452 317 I N 0.725 121.428 120.570 0.223 0.000 2.179 317 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 317 I C 2.399 178.664 176.117 0.247 0.000 1.088 317 I CA 0.812 62.237 61.300 0.209 0.000 1.357 317 I CB -0.251 37.844 38.000 0.157 0.000 1.051 317 I HN -0.018 nan 8.210 nan 0.000 0.409 318 V N 0.718 120.745 119.914 0.188 0.000 2.343 318 V HA -0.335 3.785 4.120 -0.000 0.000 0.247 318 V C 2.074 178.229 176.094 0.102 0.000 1.051 318 V CA 2.330 64.716 62.300 0.143 0.000 1.036 318 V CB -0.614 31.275 31.823 0.110 0.000 0.654 318 V HN 0.419 nan 8.190 nan 0.000 0.451 319 D N -1.012 119.460 120.400 0.121 0.000 2.144 319 D HA -0.176 4.464 4.640 -0.000 0.000 0.200 319 D C 1.864 178.230 176.300 0.110 0.000 0.978 319 D CA 0.977 55.023 54.000 0.078 0.000 0.833 319 D CB -0.131 40.726 40.800 0.096 0.000 0.961 319 D HN 0.401 nan 8.370 nan 0.000 0.470 320 F N 0.328 120.310 119.950 0.054 0.000 2.102 320 F HA -0.198 4.329 4.527 -0.000 0.000 0.298 320 F C 2.064 177.900 175.800 0.059 0.000 1.105 320 F CA 1.114 59.156 58.000 0.070 0.000 1.239 320 F CB -0.403 38.657 39.000 0.101 0.000 0.991 320 F HN -0.151 nan 8.300 nan 0.000 0.474 321 V N 0.973 121.005 119.914 0.198 0.000 2.287 321 V HA -0.346 3.774 4.120 -0.000 0.000 0.248 321 V C 2.424 178.497 176.094 -0.035 0.000 1.053 321 V CA 2.362 64.728 62.300 0.111 0.000 1.027 321 V CB -0.747 31.204 31.823 0.214 0.000 0.646 321 V HN 0.298 nan 8.190 nan 0.000 0.447 322 K N 0.222 120.522 120.400 -0.168 0.000 2.002 322 K HA -0.214 4.106 4.320 -0.000 0.000 0.209 322 K C 2.325 178.802 176.600 -0.205 0.000 1.048 322 K CA 1.909 57.937 56.287 -0.431 0.000 0.930 322 K CB -0.364 31.757 32.500 -0.632 0.000 0.714 322 K HN 0.532 nan 8.250 nan 0.000 0.438 323 R N 0.768 121.172 120.500 -0.160 0.000 2.148 323 R HA -0.030 4.310 4.340 -0.000 0.000 0.227 323 R C 0.885 177.089 176.300 -0.161 0.000 1.103 323 R CA 1.372 57.398 56.100 -0.123 0.000 0.983 323 R CB -0.101 30.151 30.300 -0.079 0.000 0.874 323 R HN 0.082 nan 8.270 nan 0.000 0.451 324 N N 0.908 119.449 118.700 -0.264 0.000 2.251 324 N HA 0.050 4.790 4.740 -0.000 0.000 0.217 324 N C -0.451 174.930 175.510 -0.214 0.000 1.124 324 N CA 0.048 52.895 53.050 -0.338 0.000 0.843 324 N CB 0.939 39.053 38.487 -0.621 0.000 1.024 324 N HN 0.133 nan 8.380 nan 0.000 0.501 325 S N 0.000 115.656 115.700 -0.073 0.000 2.498 325 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 325 S CA 0.000 58.225 58.200 0.042 0.000 1.107 325 S CB 0.000 63.343 63.200 0.238 0.000 0.593 325 S HN 0.000 nan 8.310 nan 0.000 0.517