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 1x7x_1_A DATA FIRST_RESID 6 DATA SEQUENCE KPQFPGASAE FIDKLEFIQP NVISGIPIYR VMDRQGQIIN PSEDPHLPKE DATA SEQUENCE KVLKLYKSMT LLNTMDRILY ESQRQGRISF YMTNYGEEGT HVGSAAALDN DATA SEQUENCE TDLVFGQYRE AGVLMYRDYP LELFMAQCYG NISDLGKGRQ MPVHYGCKER DATA SEQUENCE HFVTISSPLA TQIPQAVGAA YAAKRANANR VVICYFGEGA ASEGDAHAGF DATA SEQUENCE NFAATLECPI IFFCRNNGYA ISTPTSEQYR GDGIAARGPG YGIMSIRVDG DATA SEQUENCE NDVFAVYNAT KEARRRAVAE NQPFLIEAMT YRXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXDHP ISRLRHYLLS QGWWDEEQEK AWRKQSRRKV MEAFEQAERK DATA SEQUENCE PKPNPNLLFS DVYQEMPAQL RKQQESLARH LQTYGEHYPL DHFDK 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.571 176.600 -0.049 0.000 0.988 6 K CA 0.000 56.319 56.287 0.054 0.000 0.838 6 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 7 P HA 0.237 nan 4.420 nan 0.000 0.268 7 P C -0.352 176.786 177.300 -0.270 0.000 1.204 7 P CA -0.153 62.680 63.100 -0.445 0.000 0.768 7 P CB 0.908 32.234 31.700 -0.623 0.000 0.842 8 Q N 1.847 121.390 119.800 -0.429 0.000 2.211 8 Q HA 0.254 4.594 4.340 0.001 0.000 0.301 8 Q C -0.771 174.983 176.000 -0.411 0.000 0.884 8 Q CA -0.148 55.438 55.803 -0.361 0.000 1.115 8 Q CB -0.063 28.491 28.738 -0.307 0.000 1.217 8 Q HN 0.452 nan 8.270 nan 0.000 0.451 9 F N 1.876 121.801 119.950 -0.042 0.000 2.410 9 F HA 0.280 4.808 4.527 0.001 0.000 0.349 9 F C -0.892 174.886 175.800 -0.036 0.000 1.117 9 F CA -2.116 55.867 58.000 -0.030 0.000 1.104 9 F CB 0.730 39.711 39.000 -0.031 0.000 1.122 9 F HN -0.012 nan 8.300 nan 0.000 0.483 10 P HA -0.068 nan 4.420 nan 0.000 0.220 10 P C 1.581 178.917 177.300 0.061 0.000 1.148 10 P CA 1.080 64.222 63.100 0.069 0.000 0.803 10 P CB 0.082 31.812 31.700 0.050 0.000 0.782 11 G N -0.368 108.480 108.800 0.080 0.000 2.484 11 G HA2 0.210 4.171 3.960 0.001 0.000 0.218 11 G HA3 0.210 4.171 3.960 0.001 0.000 0.218 11 G C 0.536 175.443 174.900 0.011 0.000 1.130 11 G CA 0.697 45.815 45.100 0.030 0.000 0.784 11 G HN 0.642 nan 8.290 nan 0.000 0.543 12 A N -0.966 121.871 122.820 0.028 0.000 2.547 12 A HA 0.651 4.972 4.320 0.001 0.000 0.297 12 A C -0.654 176.933 177.584 0.005 0.000 1.056 12 A CA -0.291 51.745 52.037 -0.000 0.000 0.688 12 A CB 1.303 20.286 19.000 -0.029 0.000 1.282 12 A HN 0.301 nan 8.150 nan 0.000 0.400 13 S N 0.734 116.422 115.700 -0.019 0.000 2.404 13 S HA 0.720 5.191 4.470 0.001 0.000 0.309 13 S C -0.178 174.391 174.600 -0.051 0.000 1.076 13 S CA 0.415 58.596 58.200 -0.033 0.000 1.095 13 S CB -0.056 63.126 63.200 -0.031 0.000 0.972 13 S HN 2.216 nan 8.310 nan 0.000 0.484 14 A N 4.434 127.208 122.820 -0.077 0.000 2.605 14 A HA 0.649 4.970 4.320 0.001 0.000 0.294 14 A C -0.929 176.552 177.584 -0.171 0.000 1.062 14 A CA -0.878 51.099 52.037 -0.100 0.000 0.682 14 A CB 0.885 19.832 19.000 -0.087 0.000 1.278 14 A HN 0.619 nan 8.150 nan 0.000 0.410 15 E N 0.173 120.289 120.200 -0.141 0.000 2.342 15 E HA 0.488 4.839 4.350 0.001 0.000 0.257 15 E C -0.894 175.579 176.600 -0.213 0.000 1.150 15 E CA -0.061 56.241 56.400 -0.164 0.000 0.926 15 E CB 0.371 30.041 29.700 -0.051 0.000 1.074 15 E HN 0.427 nan 8.360 nan 0.000 0.449 16 F N 0.514 120.478 119.950 0.023 0.000 2.382 16 F HA 0.347 4.875 4.527 0.001 0.000 0.331 16 F C 0.710 176.510 175.800 0.000 0.000 1.121 16 F CA -0.367 57.645 58.000 0.020 0.000 1.183 16 F CB 0.480 39.495 39.000 0.025 0.000 1.207 16 F HN 0.201 nan 8.300 nan 0.000 0.555 17 I N 1.764 122.471 120.570 0.228 0.000 2.545 17 I HA 0.258 4.429 4.170 0.001 0.000 0.292 17 I C -0.349 175.811 176.117 0.071 0.000 1.040 17 I CA -0.619 60.743 61.300 0.104 0.000 1.068 17 I CB 1.665 39.690 38.000 0.042 0.000 1.251 17 I HN 0.683 nan 8.210 nan 0.000 0.424 18 D N 6.193 126.615 120.400 0.036 0.000 2.368 18 D HA 0.061 4.701 4.640 0.001 0.000 0.218 18 D C -0.380 175.915 176.300 -0.008 0.000 1.112 18 D CA -0.082 53.920 54.000 0.004 0.000 0.834 18 D CB 0.156 40.954 40.800 -0.004 0.000 0.953 18 D HN 0.480 nan 8.370 nan 0.000 0.505 19 K N 0.082 120.477 120.400 -0.009 0.000 2.468 19 K HA 0.386 4.706 4.320 0.001 0.000 0.252 19 K C -0.996 175.583 176.600 -0.035 0.000 0.932 19 K CA -1.044 55.234 56.287 -0.016 0.000 0.794 19 K CB 2.159 34.655 32.500 -0.006 0.000 1.241 19 K HN 0.010 nan 8.250 nan 0.000 0.428 20 L N 2.095 123.293 121.223 -0.042 0.000 2.418 20 L HA 0.192 4.533 4.340 0.001 0.000 0.274 20 L C -0.840 175.985 176.870 -0.074 0.000 1.135 20 L CA 0.477 55.266 54.840 -0.085 0.000 0.870 20 L CB 0.337 42.363 42.059 -0.055 0.000 1.154 20 L HN 0.856 nan 8.230 nan 0.000 0.462 21 E N 4.387 124.496 120.200 -0.152 0.000 2.448 21 E HA 0.247 4.597 4.350 0.001 0.000 0.288 21 E C -1.367 175.140 176.600 -0.155 0.000 0.936 21 E CA -0.540 55.813 56.400 -0.078 0.000 0.809 21 E CB 0.982 30.659 29.700 -0.038 0.000 1.408 21 E HN 0.379 nan 8.360 nan 0.000 0.393 22 F N 3.150 123.097 119.950 -0.005 0.000 2.518 22 F HA 0.150 4.677 4.527 0.001 0.000 0.359 22 F C 0.785 176.580 175.800 -0.009 0.000 1.118 22 F CA -0.252 57.743 58.000 -0.008 0.000 1.287 22 F CB 0.502 39.496 39.000 -0.009 0.000 1.132 22 F HN 0.312 nan 8.300 nan 0.000 0.587 23 I N 2.842 123.511 120.570 0.165 0.000 2.371 23 I HA 0.130 4.301 4.170 0.001 0.000 0.290 23 I C -0.014 176.160 176.117 0.095 0.000 1.028 23 I CA -0.384 60.968 61.300 0.087 0.000 1.345 23 I CB 0.734 38.759 38.000 0.041 0.000 1.407 23 I HN 0.613 nan 8.210 nan 0.000 0.501 24 Q N 7.744 127.583 119.800 0.065 0.000 2.241 24 Q HA 0.505 4.846 4.340 0.001 0.000 0.254 24 Q C -2.356 173.660 176.000 0.027 0.000 0.917 24 Q CA -1.393 54.437 55.803 0.045 0.000 0.919 24 Q CB 1.352 30.113 28.738 0.039 0.000 1.237 24 Q HN 0.407 nan 8.270 nan 0.000 0.434 25 P HA 0.148 nan 4.420 nan 0.000 0.271 25 P C -1.266 176.042 177.300 0.013 0.000 1.216 25 P CA -0.382 62.725 63.100 0.012 0.000 0.776 25 P CB 0.581 32.289 31.700 0.013 0.000 0.881 26 N N 2.060 120.766 118.700 0.009 0.000 2.589 26 N HA 0.141 4.881 4.740 0.001 0.000 0.232 26 N C 0.199 175.717 175.510 0.013 0.000 1.015 26 N CA -0.171 52.886 53.050 0.011 0.000 0.931 26 N CB 0.262 38.753 38.487 0.008 0.000 1.150 26 N HN 0.001 nan 8.380 nan 0.000 0.512 27 V N 3.396 123.322 119.914 0.020 0.000 3.379 27 V HA 0.045 4.165 4.120 0.001 0.000 0.249 27 V C 2.017 178.130 176.094 0.031 0.000 1.184 27 V CA 0.266 62.585 62.300 0.030 0.000 1.106 27 V CB -0.167 31.682 31.823 0.043 0.000 0.826 27 V HN 0.574 nan 8.190 nan 0.000 0.465 28 I N -0.113 120.472 120.570 0.025 0.000 2.252 28 I HA -0.064 4.106 4.170 0.001 0.000 0.245 28 I C 1.263 177.393 176.117 0.023 0.000 1.102 28 I CA 1.509 62.823 61.300 0.024 0.000 1.385 28 I CB -0.523 37.489 38.000 0.019 0.000 1.064 28 I HN 0.244 nan 8.210 nan 0.000 0.414 29 S N 0.837 116.549 115.700 0.019 0.000 2.426 29 S HA 0.593 5.063 4.470 0.001 0.000 0.236 29 S C 0.332 174.940 174.600 0.014 0.000 1.368 29 S CA -0.544 57.667 58.200 0.017 0.000 1.154 29 S CB 0.242 63.452 63.200 0.015 0.000 1.037 29 S HN 0.384 nan 8.310 nan 0.000 0.481 30 G N 2.364 111.173 108.800 0.015 0.000 2.535 30 G HA2 0.491 4.452 3.960 0.001 0.000 0.282 30 G HA3 0.491 4.452 3.960 0.001 0.000 0.282 30 G C -0.037 174.865 174.900 0.003 0.000 1.350 30 G CA -0.895 44.210 45.100 0.009 0.000 1.039 30 G HN 0.700 nan 8.290 nan 0.000 0.509 31 I N 2.671 123.237 120.570 -0.006 0.000 2.828 31 I HA 0.029 4.199 4.170 0.001 0.000 0.292 31 I C -1.339 174.779 176.117 0.002 0.000 1.206 31 I CA -0.807 60.487 61.300 -0.009 0.000 1.420 31 I CB 0.509 38.495 38.000 -0.024 0.000 1.368 31 I HN 0.263 nan 8.210 nan 0.000 0.556 32 P HA 0.170 nan 4.420 nan 0.000 0.272 32 P C -0.568 176.755 177.300 0.038 0.000 1.230 32 P CA -0.118 62.998 63.100 0.026 0.000 0.788 32 P CB 0.816 32.536 31.700 0.033 0.000 0.949 33 I N 1.826 122.423 120.570 0.044 0.000 2.297 33 I HA 0.125 4.295 4.170 0.001 0.000 0.291 33 I C 0.450 176.627 176.117 0.100 0.000 1.033 33 I CA -0.891 60.439 61.300 0.050 0.000 1.253 33 I CB 0.062 38.073 38.000 0.018 0.000 1.396 33 I HN 0.297 nan 8.210 nan 0.000 0.476 34 Y N 8.113 128.402 120.300 -0.019 0.000 2.544 34 Y HA 0.286 4.836 4.550 0.001 0.000 0.330 34 Y C 0.068 175.969 175.900 0.001 0.000 1.136 34 Y CA -0.147 57.949 58.100 -0.007 0.000 1.417 34 Y CB 0.306 38.760 38.460 -0.010 0.000 1.229 34 Y HN 0.518 nan 8.280 nan 0.000 0.532 35 R N 4.743 124.992 120.500 -0.418 0.000 2.621 35 R HA 0.551 4.892 4.340 0.001 0.000 0.284 35 R C -1.138 174.862 176.300 -0.500 0.000 0.998 35 R CA -0.585 55.275 56.100 -0.400 0.000 0.895 35 R CB 1.582 31.791 30.300 -0.152 0.000 1.195 35 R HN 0.682 nan 8.270 nan 0.000 0.450 36 V N 3.855 123.537 119.914 -0.387 0.000 2.690 36 V HA 0.164 4.285 4.120 0.001 0.000 0.240 36 V C 0.695 176.740 176.094 -0.082 0.000 1.078 36 V CA 0.747 62.911 62.300 -0.226 0.000 1.102 36 V CB 0.231 31.968 31.823 -0.144 0.000 0.800 36 V HN 0.747 nan 8.190 nan 0.000 0.479 37 M N 0.914 120.492 119.600 -0.037 0.000 2.465 37 M HA 0.643 5.124 4.480 0.001 0.000 0.316 37 M C -0.825 175.481 176.300 0.010 0.000 1.121 37 M CA -0.897 54.413 55.300 0.018 0.000 0.934 37 M CB 1.865 34.518 32.600 0.088 0.000 1.692 37 M HN 0.218 nan 8.290 nan 0.000 0.444 38 D N 2.154 122.568 120.400 0.024 0.000 2.380 38 D HA 0.166 4.807 4.640 0.001 0.000 0.254 38 D C 0.495 176.820 176.300 0.042 0.000 1.288 38 D CA -0.251 53.763 54.000 0.023 0.000 1.008 38 D CB 0.625 41.434 40.800 0.016 0.000 1.099 38 D HN 0.768 nan 8.370 nan 0.000 0.537 39 R N -1.554 118.969 120.500 0.039 0.000 2.237 39 R HA -0.065 4.276 4.340 0.001 0.000 0.219 39 R C 1.044 177.369 176.300 0.042 0.000 1.080 39 R CA 0.853 56.989 56.100 0.059 0.000 0.995 39 R CB -0.068 30.266 30.300 0.057 0.000 0.875 39 R HN 0.392 nan 8.270 nan 0.000 0.462 40 Q N -0.868 118.925 119.800 -0.012 0.000 2.222 40 Q HA 0.182 4.523 4.340 0.001 0.000 0.206 40 Q C 0.493 176.514 176.000 0.034 0.000 0.877 40 Q CA 0.416 56.156 55.803 -0.105 0.000 0.958 40 Q CB 1.033 29.703 28.738 -0.113 0.000 1.075 40 Q HN 0.414 nan 8.270 nan 0.000 0.483 41 G N 0.335 109.219 108.800 0.139 0.000 2.203 41 G HA2 -0.275 3.685 3.960 0.001 0.000 0.263 41 G HA3 -0.275 3.685 3.960 0.001 0.000 0.263 41 G C -0.194 174.842 174.900 0.226 0.000 1.012 41 G CA 0.010 45.247 45.100 0.227 0.000 0.749 41 G HN 0.254 nan 8.290 nan 0.000 0.512 42 Q N -0.112 119.764 119.800 0.126 0.000 2.257 42 Q HA 0.422 4.762 4.340 0.001 0.000 0.255 42 Q C 0.733 176.783 176.000 0.083 0.000 0.920 42 Q CA -0.782 55.080 55.803 0.097 0.000 0.927 42 Q CB 1.606 30.368 28.738 0.039 0.000 1.229 42 Q HN 0.296 nan 8.270 nan 0.000 0.433 43 I N 3.768 124.386 120.570 0.079 0.000 2.587 43 I HA -0.065 4.106 4.170 0.001 0.000 0.284 43 I C 1.595 177.716 176.117 0.006 0.000 1.134 43 I CA 0.453 61.765 61.300 0.020 0.000 1.410 43 I CB 0.084 38.072 38.000 -0.020 0.000 1.392 43 I HN 0.672 nan 8.210 nan 0.000 0.545 44 I N 4.918 125.485 120.570 -0.006 0.000 2.400 44 I HA -0.109 4.061 4.170 0.001 0.000 0.248 44 I C 0.905 177.025 176.117 0.005 0.000 1.109 44 I CA 0.955 62.255 61.300 -0.000 0.000 1.425 44 I CB -0.025 37.971 38.000 -0.007 0.000 1.094 44 I HN 0.581 nan 8.210 nan 0.000 0.425 45 N N 0.295 118.996 118.700 0.002 0.000 2.576 45 N HA 0.217 4.957 4.740 0.001 0.000 0.269 45 N C -2.092 173.424 175.510 0.010 0.000 1.058 45 N CA -2.140 50.920 53.050 0.017 0.000 0.860 45 N CB 1.470 39.979 38.487 0.037 0.000 1.249 45 N HN -0.233 nan 8.380 nan 0.000 0.525 46 P HA -0.185 nan 4.420 nan 0.000 0.217 46 P C 1.199 178.525 177.300 0.044 0.000 1.151 46 P CA 1.444 64.560 63.100 0.027 0.000 0.849 46 P CB 0.212 31.943 31.700 0.052 0.000 0.787 47 S N -1.125 114.604 115.700 0.048 0.000 2.469 47 S HA -0.131 4.340 4.470 0.001 0.000 0.238 47 S C 1.594 176.225 174.600 0.052 0.000 0.998 47 S CA 0.938 59.171 58.200 0.055 0.000 0.957 47 S CB -0.788 62.440 63.200 0.047 0.000 0.764 47 S HN 0.167 nan 8.310 nan 0.000 0.514 48 E N 1.078 121.302 120.200 0.040 0.000 2.452 48 E HA 0.121 4.472 4.350 0.001 0.000 0.197 48 E C -0.160 176.423 176.600 -0.028 0.000 1.022 48 E CA -0.033 56.402 56.400 0.058 0.000 0.890 48 E CB -0.223 29.554 29.700 0.128 0.000 0.918 48 E HN 0.535 nan 8.360 nan 0.000 0.496 49 D N 2.697 123.016 120.400 -0.135 0.000 2.434 49 D HA -0.034 4.607 4.640 0.001 0.000 0.252 49 D C -1.355 174.748 176.300 -0.329 0.000 1.185 49 D CA -1.404 52.366 54.000 -0.382 0.000 0.886 49 D CB 1.247 41.637 40.800 -0.684 0.000 1.148 49 D HN -0.052 nan 8.370 nan 0.000 0.483 50 P HA -0.098 nan 4.420 nan 0.000 0.233 50 P C -0.189 177.054 177.300 -0.095 0.000 1.167 50 P CA 0.282 63.304 63.100 -0.130 0.000 0.770 50 P CB -0.013 31.626 31.700 -0.102 0.000 0.837 51 H N -0.643 118.314 119.070 -0.189 0.000 2.445 51 H HA -0.134 4.422 4.556 0.001 0.000 0.322 51 H C 0.216 175.517 175.328 -0.045 0.000 1.053 51 H CA 0.150 56.143 56.048 -0.090 0.000 1.109 51 H CB -2.141 27.613 29.762 -0.013 0.000 1.546 51 H HN 0.300 nan 8.280 nan 0.000 0.397 52 L N 1.964 123.144 121.223 -0.073 0.000 2.525 52 L HA 0.049 4.390 4.340 0.001 0.000 0.278 52 L C -1.090 175.862 176.870 0.136 0.000 1.218 52 L CA -1.377 53.454 54.840 -0.014 0.000 0.878 52 L CB 0.020 42.015 42.059 -0.106 0.000 1.127 52 L HN 0.094 nan 8.230 nan 0.000 0.492 53 P HA 0.035 nan 4.420 nan 0.000 0.272 53 P C 0.187 177.396 177.300 -0.152 0.000 1.230 53 P CA -0.497 62.610 63.100 0.012 0.000 0.788 53 P CB 0.851 32.540 31.700 -0.018 0.000 0.949 54 K N 1.315 121.398 120.400 -0.528 0.000 2.032 54 K HA -0.231 4.090 4.320 0.001 0.000 0.209 54 K C 1.591 177.906 176.600 -0.475 0.000 1.048 54 K CA 1.967 57.609 56.287 -1.075 0.000 0.927 54 K CB -0.201 31.422 32.500 -1.462 0.000 0.712 54 K HN 0.318 nan 8.250 nan 0.000 0.441 55 E N 0.687 120.706 120.200 -0.302 0.000 2.070 55 E HA -0.245 4.106 4.350 0.001 0.000 0.197 55 E C 2.002 178.547 176.600 -0.093 0.000 1.004 55 E CA 1.903 58.204 56.400 -0.165 0.000 0.805 55 E CB -0.077 29.555 29.700 -0.115 0.000 0.744 55 E HN 0.284 nan 8.360 nan 0.000 0.451 56 K N 0.399 120.768 120.400 -0.052 0.000 2.057 56 K HA -0.086 4.234 4.320 0.001 0.000 0.206 56 K C 1.908 178.542 176.600 0.056 0.000 1.050 56 K CA 0.896 57.200 56.287 0.029 0.000 0.935 56 K CB 0.034 32.563 32.500 0.049 0.000 0.715 56 K HN -0.018 nan 8.250 nan 0.000 0.439 57 V N 1.326 121.276 119.914 0.061 0.000 2.427 57 V HA -0.202 3.918 4.120 0.001 0.000 0.248 57 V C 2.188 178.327 176.094 0.075 0.000 1.051 57 V CA 1.451 63.847 62.300 0.161 0.000 1.048 57 V CB -0.364 31.728 31.823 0.448 0.000 0.666 57 V HN 0.309 nan 8.190 nan 0.000 0.456 58 L N -0.048 121.161 121.223 -0.023 0.000 2.083 58 L HA -0.200 4.141 4.340 0.001 0.000 0.209 58 L C 2.578 179.379 176.870 -0.114 0.000 1.083 58 L CA 1.867 56.636 54.840 -0.117 0.000 0.752 58 L CB -0.575 41.389 42.059 -0.158 0.000 0.899 58 L HN 0.319 nan 8.230 nan 0.000 0.433 59 K N 0.704 121.070 120.400 -0.055 0.000 2.097 59 K HA -0.176 4.145 4.320 0.001 0.000 0.206 59 K C 2.112 178.757 176.600 0.074 0.000 1.049 59 K CA 1.187 57.461 56.287 -0.022 0.000 0.933 59 K CB -0.053 32.449 32.500 0.002 0.000 0.717 59 K HN 0.226 nan 8.250 nan 0.000 0.442 60 L N -0.168 121.130 121.223 0.124 0.000 2.012 60 L HA -0.214 4.127 4.340 0.001 0.000 0.210 60 L C 2.535 179.432 176.870 0.045 0.000 1.073 60 L CA 1.542 56.451 54.840 0.116 0.000 0.748 60 L CB -0.769 41.315 42.059 0.042 0.000 0.891 60 L HN 0.245 nan 8.230 nan 0.000 0.431 61 Y N 1.180 121.400 120.300 -0.133 0.000 2.145 61 Y HA -0.254 4.297 4.550 0.001 0.000 0.286 61 Y C 2.588 178.387 175.900 -0.169 0.000 1.145 61 Y CA 1.633 59.609 58.100 -0.207 0.000 1.148 61 Y CB -0.124 38.093 38.460 -0.404 0.000 0.981 61 Y HN -0.014 nan 8.280 nan 0.000 0.507 62 K N -0.502 119.747 120.400 -0.253 0.000 2.097 62 K HA -0.129 4.192 4.320 0.001 0.000 0.206 62 K C 2.222 178.875 176.600 0.088 0.000 1.049 62 K CA 1.500 57.638 56.287 -0.249 0.000 0.933 62 K CB -0.196 31.923 32.500 -0.636 0.000 0.717 62 K HN 0.199 nan 8.250 nan 0.000 0.442 63 S N 1.156 116.887 115.700 0.051 0.000 2.368 63 S HA -0.117 4.353 4.470 0.001 0.000 0.225 63 S C 1.940 176.582 174.600 0.070 0.000 1.030 63 S CA 1.353 59.618 58.200 0.110 0.000 0.999 63 S CB -0.136 63.168 63.200 0.173 0.000 0.844 63 S HN 0.234 nan 8.310 nan 0.000 0.459 64 M N 1.335 120.938 119.600 0.005 0.000 2.117 64 M HA -0.105 4.376 4.480 0.001 0.000 0.262 64 M C 2.609 178.891 176.300 -0.030 0.000 1.065 64 M CA 1.731 57.021 55.300 -0.017 0.000 1.114 64 M CB -1.055 31.515 32.600 -0.050 0.000 1.361 64 M HN 0.507 nan 8.290 nan 0.000 0.408 65 T N -0.658 113.835 114.554 -0.102 0.000 2.857 65 T HA -0.084 4.266 4.350 0.001 0.000 0.266 65 T C 1.699 176.422 174.700 0.038 0.000 1.048 65 T CA 0.838 62.910 62.100 -0.046 0.000 1.139 65 T CB -0.555 68.265 68.868 -0.079 0.000 0.874 65 T HN 0.238 nan 8.240 nan 0.000 0.455 66 L N 0.712 122.013 121.223 0.130 0.000 2.046 66 L HA 0.169 4.510 4.340 0.001 0.000 0.208 66 L C 2.326 179.190 176.870 -0.011 0.000 1.077 66 L CA 1.339 56.213 54.840 0.056 0.000 0.747 66 L CB -1.072 41.094 42.059 0.178 0.000 0.896 66 L HN 0.281 nan 8.230 nan 0.000 0.432 67 L N 0.141 121.360 121.223 -0.007 0.000 2.012 67 L HA -0.276 4.065 4.340 0.001 0.000 0.210 67 L C 2.395 179.254 176.870 -0.017 0.000 1.073 67 L CA 2.129 56.931 54.840 -0.064 0.000 0.748 67 L CB -1.151 40.876 42.059 -0.052 0.000 0.891 67 L HN 0.541 nan 8.230 nan 0.000 0.431 68 N N -1.340 117.385 118.700 0.042 0.000 2.120 68 N HA -0.184 4.557 4.740 0.001 0.000 0.188 68 N C 1.600 177.162 175.510 0.086 0.000 1.024 68 N CA 1.902 55.029 53.050 0.129 0.000 0.852 68 N CB -0.019 38.540 38.487 0.120 0.000 1.003 68 N HN 0.453 nan 8.380 nan 0.000 0.424 69 T N 1.385 115.936 114.554 -0.005 0.000 2.684 69 T HA -0.147 4.204 4.350 0.001 0.000 0.267 69 T C 1.932 176.603 174.700 -0.049 0.000 1.036 69 T CA 1.330 63.399 62.100 -0.052 0.000 1.148 69 T CB -0.146 68.649 68.868 -0.122 0.000 0.863 69 T HN 0.301 nan 8.240 nan 0.000 0.436 70 M N 0.850 120.418 119.600 -0.054 0.000 2.132 70 M HA -0.130 4.351 4.480 0.001 0.000 0.263 70 M C 1.733 178.006 176.300 -0.045 0.000 1.065 70 M CA 1.690 56.950 55.300 -0.066 0.000 1.122 70 M CB -0.192 32.342 32.600 -0.110 0.000 1.365 70 M HN 0.019 nan 8.290 nan 0.000 0.411 71 D N 0.377 120.794 120.400 0.028 0.000 2.133 71 D HA -0.190 4.451 4.640 0.001 0.000 0.195 71 D C 2.032 178.396 176.300 0.107 0.000 0.997 71 D CA 1.396 55.459 54.000 0.104 0.000 0.840 71 D CB -0.269 40.525 40.800 -0.010 0.000 0.947 71 D HN 0.428 nan 8.370 nan 0.000 0.452 72 R N -0.113 120.461 120.500 0.123 0.000 2.073 72 R HA -0.036 4.304 4.340 0.001 0.000 0.234 72 R C 2.592 178.898 176.300 0.010 0.000 1.134 72 R CA 0.779 56.944 56.100 0.107 0.000 0.952 72 R CB -0.317 30.002 30.300 0.031 0.000 0.850 72 R HN 0.260 nan 8.270 nan 0.000 0.433 73 I N 0.706 121.213 120.570 -0.105 0.000 2.252 73 I HA -0.253 3.918 4.170 0.001 0.000 0.245 73 I C 2.181 178.129 176.117 -0.281 0.000 1.102 73 I CA 1.200 62.355 61.300 -0.241 0.000 1.385 73 I CB -0.088 37.724 38.000 -0.314 0.000 1.064 73 I HN 0.119 nan 8.210 nan 0.000 0.414 74 L N -0.923 120.100 121.223 -0.333 0.000 2.179 74 L HA -0.197 4.144 4.340 0.001 0.000 0.208 74 L C 2.593 179.088 176.870 -0.626 0.000 1.096 74 L CA 1.013 55.522 54.840 -0.552 0.000 0.779 74 L CB -0.656 40.810 42.059 -0.988 0.000 0.922 74 L HN 0.246 nan 8.230 nan 0.000 0.443 75 Y N 1.494 121.466 120.300 -0.546 0.000 2.128 75 Y HA -0.364 4.187 4.550 0.001 0.000 0.284 75 Y C 2.623 178.450 175.900 -0.123 0.000 1.154 75 Y CA 2.196 60.181 58.100 -0.191 0.000 1.149 75 Y CB -0.020 38.450 38.460 0.017 0.000 0.976 75 Y HN 0.168 nan 8.280 nan 0.000 0.505 76 E N -0.089 120.099 120.200 -0.019 0.000 2.085 76 E HA -0.219 4.132 4.350 0.001 0.000 0.194 76 E C 2.486 179.006 176.600 -0.133 0.000 0.994 76 E CA 1.662 58.013 56.400 -0.082 0.000 0.801 76 E CB -0.735 28.942 29.700 -0.039 0.000 0.743 76 E HN 0.396 nan 8.360 nan 0.000 0.453 77 S N -0.583 115.047 115.700 -0.117 0.000 2.365 77 S HA -0.247 4.224 4.470 0.001 0.000 0.225 77 S C 1.948 176.504 174.600 -0.073 0.000 1.039 77 S CA 1.635 59.843 58.200 0.013 0.000 1.033 77 S CB -0.397 62.937 63.200 0.223 0.000 0.887 77 S HN 0.376 nan 8.310 nan 0.000 0.447 78 Q N 0.712 120.402 119.800 -0.184 0.000 2.084 78 Q HA -0.105 4.236 4.340 0.001 0.000 0.202 78 Q C 2.247 178.125 176.000 -0.204 0.000 0.978 78 Q CA 1.298 56.986 55.803 -0.192 0.000 0.844 78 Q CB -0.313 28.287 28.738 -0.230 0.000 0.898 78 Q HN 0.437 nan 8.270 nan 0.000 0.426 79 R N 0.333 120.658 120.500 -0.291 0.000 2.127 79 R HA -0.116 4.224 4.340 0.001 0.000 0.238 79 R C 1.914 178.147 176.300 -0.112 0.000 1.134 79 R CA 1.196 57.157 56.100 -0.232 0.000 0.975 79 R CB -0.276 29.875 30.300 -0.249 0.000 0.865 79 R HN 0.510 nan 8.270 nan 0.000 0.447 80 Q N -0.572 119.181 119.800 -0.078 0.000 2.365 80 Q HA 0.153 4.494 4.340 0.001 0.000 0.203 80 Q C 0.654 176.643 176.000 -0.019 0.000 0.929 80 Q CA 0.382 56.167 55.803 -0.030 0.000 0.948 80 Q CB 0.609 29.348 28.738 0.002 0.000 1.043 80 Q HN 0.471 nan 8.270 nan 0.000 0.505 81 G N 1.795 110.572 108.800 -0.038 0.000 2.168 81 G HA2 -0.366 3.595 3.960 0.001 0.000 0.257 81 G HA3 -0.366 3.595 3.960 0.001 0.000 0.257 81 G C 0.797 175.689 174.900 -0.015 0.000 0.997 81 G CA 0.724 45.808 45.100 -0.027 0.000 0.708 81 G HN 0.389 nan 8.290 nan 0.000 0.520 82 R N -0.320 120.183 120.500 0.004 0.000 2.115 82 R HA 0.233 4.574 4.340 0.001 0.000 0.226 82 R C 1.703 177.964 176.300 -0.066 0.000 1.100 82 R CA 1.469 57.596 56.100 0.046 0.000 0.980 82 R CB -0.072 30.328 30.300 0.166 0.000 0.875 82 R HN 0.789 nan 8.270 nan 0.000 0.445 83 I N -2.849 117.632 120.570 -0.149 0.000 2.740 83 I HA 0.312 4.483 4.170 0.001 0.000 0.303 83 I C 0.943 177.006 176.117 -0.091 0.000 1.044 83 I CA -0.794 60.365 61.300 -0.234 0.000 1.064 83 I CB 2.285 40.063 38.000 -0.370 0.000 1.249 83 I HN -0.149 nan 8.210 nan 0.000 0.433 84 S N 3.102 118.777 115.700 -0.042 0.000 2.496 84 S HA 0.237 4.708 4.470 0.001 0.000 0.224 84 S C 0.011 174.694 174.600 0.138 0.000 0.996 84 S CA 0.145 58.361 58.200 0.026 0.000 0.927 84 S CB -0.272 62.936 63.200 0.014 0.000 0.774 84 S HN 0.720 nan 8.310 nan 0.000 0.524 85 F N -0.329 119.587 119.950 -0.057 0.000 2.703 85 F HA 0.618 5.146 4.527 0.001 0.000 0.308 85 F C -2.130 173.700 175.800 0.050 0.000 1.126 85 F CA -1.241 56.738 58.000 -0.035 0.000 0.959 85 F CB 1.172 40.136 39.000 -0.060 0.000 1.297 85 F HN 0.043 nan 8.300 nan 0.000 0.441 86 Y N 5.696 125.511 120.300 -0.809 0.000 2.465 86 Y HA 0.623 5.174 4.550 0.001 0.000 0.323 86 Y C -2.087 173.334 175.900 -0.798 0.000 1.191 86 Y CA -1.258 56.487 58.100 -0.592 0.000 1.082 86 Y CB 1.453 39.748 38.460 -0.275 0.000 1.334 86 Y HN 0.549 nan 8.280 nan 0.000 0.449 87 M N 5.233 124.089 119.600 -1.239 0.000 2.227 87 M HA 0.353 4.834 4.480 0.001 0.000 0.335 87 M C 0.069 175.806 176.300 -0.938 0.000 1.053 87 M CA -0.572 54.194 55.300 -0.891 0.000 0.973 87 M CB 1.370 33.546 32.600 -0.706 0.000 1.623 87 M HN 0.816 nan 8.290 nan 0.000 0.434 88 T N -0.630 113.596 114.554 -0.547 0.000 2.788 88 T HA 0.409 4.760 4.350 0.001 0.000 0.280 88 T C 0.655 175.088 174.700 -0.444 0.000 0.984 88 T CA -0.615 61.164 62.100 -0.536 0.000 0.972 88 T CB 1.063 69.467 68.868 -0.773 0.000 1.039 88 T HN 0.613 nan 8.240 nan 0.000 0.530 89 N N -0.341 118.081 118.700 -0.463 0.000 2.234 89 N HA 0.098 4.839 4.740 0.001 0.000 0.227 89 N C -0.935 174.536 175.510 -0.065 0.000 1.151 89 N CA -0.108 52.806 53.050 -0.226 0.000 0.865 89 N CB 0.227 38.611 38.487 -0.170 0.000 1.066 89 N HN 0.538 nan 8.380 nan 0.000 0.515 90 Y N 1.022 121.344 120.300 0.036 0.000 2.544 90 Y HA 0.220 4.770 4.550 0.001 0.000 0.330 90 Y C 1.828 177.781 175.900 0.089 0.000 1.136 90 Y CA 0.244 58.397 58.100 0.088 0.000 1.417 90 Y CB 0.045 38.544 38.460 0.065 0.000 1.229 90 Y HN 0.270 nan 8.280 nan 0.000 0.532 91 G N 2.257 111.198 108.800 0.237 0.000 2.234 91 G HA2 -0.284 3.677 3.960 0.001 0.000 0.260 91 G HA3 -0.284 3.677 3.960 0.001 0.000 0.260 91 G C 0.917 175.824 174.900 0.012 0.000 0.987 91 G CA 0.364 45.481 45.100 0.029 0.000 0.625 91 G HN 0.528 nan 8.290 nan 0.000 0.532 92 E N 0.091 120.341 120.200 0.083 0.000 2.498 92 E HA 0.204 4.555 4.350 0.001 0.000 0.203 92 E C 1.864 178.567 176.600 0.172 0.000 1.013 92 E CA 0.562 57.050 56.400 0.148 0.000 0.927 92 E CB 0.228 30.058 29.700 0.217 0.000 1.012 92 E HN 0.642 nan 8.360 nan 0.000 0.482 93 E N 0.367 120.614 120.200 0.079 0.000 2.110 93 E HA -0.102 4.249 4.350 0.001 0.000 0.193 93 E C 2.021 178.640 176.600 0.033 0.000 0.988 93 E CA 1.362 57.803 56.400 0.069 0.000 0.804 93 E CB -0.356 29.389 29.700 0.076 0.000 0.745 93 E HN 0.276 nan 8.360 nan 0.000 0.458 94 G N 0.404 109.193 108.800 -0.018 0.000 2.408 94 G HA2 -0.230 3.731 3.960 0.001 0.000 0.215 94 G HA3 -0.230 3.731 3.960 0.001 0.000 0.215 94 G C 1.746 176.614 174.900 -0.053 0.000 1.156 94 G CA 1.247 46.318 45.100 -0.048 0.000 0.793 94 G HN 0.418 nan 8.290 nan 0.000 0.535 95 T N -0.981 113.534 114.554 -0.065 0.000 2.720 95 T HA -0.161 4.190 4.350 0.001 0.000 0.268 95 T C 2.049 176.494 174.700 -0.426 0.000 1.037 95 T CA 1.775 63.785 62.100 -0.149 0.000 1.144 95 T CB -0.510 68.278 68.868 -0.134 0.000 0.864 95 T HN 0.444 nan 8.240 nan 0.000 0.444 96 H N 0.301 119.275 119.070 -0.160 0.000 2.372 96 H HA 0.255 4.812 4.556 0.001 0.000 0.301 96 H C 2.485 177.719 175.328 -0.157 0.000 1.065 96 H CA 1.169 57.073 56.048 -0.240 0.000 1.364 96 H CB -0.250 29.358 29.762 -0.257 0.000 1.406 96 H HN 0.181 nan 8.280 nan 0.000 0.521 97 V N 0.137 120.047 119.914 -0.006 0.000 2.379 97 V HA -0.118 4.003 4.120 0.001 0.000 0.245 97 V C 2.589 178.587 176.094 -0.159 0.000 1.044 97 V CA 1.781 64.052 62.300 -0.049 0.000 1.036 97 V CB -0.960 30.883 31.823 0.033 0.000 0.664 97 V HN 0.637 nan 8.190 nan 0.000 0.453 98 G N 0.585 109.335 108.800 -0.084 0.000 2.418 98 G HA2 -0.275 3.686 3.960 0.001 0.000 0.217 98 G HA3 -0.275 3.686 3.960 0.001 0.000 0.217 98 G C 1.895 176.808 174.900 0.021 0.000 1.158 98 G CA 1.448 46.550 45.100 0.002 0.000 0.771 98 G HN 0.628 nan 8.290 nan 0.000 0.545 99 S N 1.402 117.061 115.700 -0.068 0.000 2.355 99 S HA 0.136 4.606 4.470 0.001 0.000 0.222 99 S C 2.658 177.207 174.600 -0.085 0.000 1.031 99 S CA 1.525 59.673 58.200 -0.086 0.000 0.993 99 S CB -0.649 62.391 63.200 -0.266 0.000 0.859 99 S HN 0.614 nan 8.310 nan 0.000 0.453 100 A N 2.457 125.214 122.820 -0.106 0.000 1.908 100 A HA 0.164 4.485 4.320 0.001 0.000 0.218 100 A C 2.553 179.959 177.584 -0.296 0.000 1.181 100 A CA 2.050 54.019 52.037 -0.113 0.000 0.627 100 A CB -1.579 17.384 19.000 -0.062 0.000 0.818 100 A HN 0.962 nan 8.150 nan 0.000 0.445 101 A N -0.545 121.925 122.820 -0.583 0.000 2.024 101 A HA 0.184 4.505 4.320 0.001 0.000 0.220 101 A C 2.268 179.894 177.584 0.070 0.000 1.164 101 A CA 1.891 53.666 52.037 -0.438 0.000 0.643 101 A CB -0.688 18.155 19.000 -0.261 0.000 0.806 101 A HN 1.123 nan 8.150 nan 0.000 0.451 102 A N -1.054 121.746 122.820 -0.033 0.000 2.218 102 A HA 0.467 4.788 4.320 0.001 0.000 0.209 102 A C 0.873 178.389 177.584 -0.112 0.000 1.168 102 A CA -0.085 51.816 52.037 -0.226 0.000 0.804 102 A CB -0.250 18.421 19.000 -0.549 0.000 0.834 102 A HN 0.427 nan 8.150 nan 0.000 0.482 103 L N -0.185 121.017 121.223 -0.035 0.000 2.439 103 L HA 0.262 4.602 4.340 0.001 0.000 0.259 103 L C 0.391 177.286 176.870 0.041 0.000 1.129 103 L CA -0.812 54.026 54.840 -0.003 0.000 0.803 103 L CB 0.515 42.592 42.059 0.030 0.000 1.161 103 L HN 0.226 nan 8.230 nan 0.000 0.462 104 D N 0.479 120.893 120.400 0.023 0.000 2.339 104 D HA -0.022 4.619 4.640 0.001 0.000 0.245 104 D C 0.470 176.804 176.300 0.056 0.000 1.115 104 D CA -0.261 53.761 54.000 0.036 0.000 0.917 104 D CB 1.016 41.817 40.800 0.001 0.000 1.192 104 D HN 0.473 nan 8.370 nan 0.000 0.428 105 N N 0.893 119.639 118.700 0.076 0.000 2.289 105 N HA -0.137 4.604 4.740 0.001 0.000 0.184 105 N C 1.510 177.063 175.510 0.072 0.000 1.016 105 N CA 1.316 54.434 53.050 0.114 0.000 0.872 105 N CB -0.086 38.471 38.487 0.117 0.000 0.973 105 N HN 0.575 nan 8.380 nan 0.000 0.433 106 T N -2.144 112.361 114.554 -0.081 0.000 3.107 106 T HA 0.071 4.422 4.350 0.001 0.000 0.249 106 T C 0.242 174.733 174.700 -0.348 0.000 1.096 106 T CA -0.367 61.467 62.100 -0.443 0.000 1.012 106 T CB 0.050 68.682 68.868 -0.394 0.000 0.977 106 T HN -0.146 nan 8.240 nan 0.000 0.527 107 D N 2.114 122.448 120.400 -0.110 0.000 2.493 107 D HA 0.183 4.824 4.640 0.001 0.000 0.240 107 D C -0.120 176.191 176.300 0.018 0.000 1.142 107 D CA -0.211 53.764 54.000 -0.041 0.000 0.872 107 D CB 0.820 41.620 40.800 -0.000 0.000 1.173 107 D HN 0.229 nan 8.370 nan 0.000 0.467 108 L N 3.447 124.693 121.223 0.038 0.000 2.331 108 L HA 0.221 4.562 4.340 0.001 0.000 0.278 108 L C -0.805 176.124 176.870 0.098 0.000 1.106 108 L CA -0.229 54.660 54.840 0.082 0.000 0.824 108 L CB 1.256 43.377 42.059 0.103 0.000 1.142 108 L HN 0.091 nan 8.230 nan 0.000 0.443 109 V N 5.960 125.882 119.914 0.013 0.000 2.417 109 V HA 0.459 4.580 4.120 0.001 0.000 0.291 109 V C -0.516 175.413 176.094 -0.275 0.000 1.024 109 V CA -0.410 61.902 62.300 0.020 0.000 0.861 109 V CB 1.298 33.197 31.823 0.126 0.000 0.985 109 V HN 0.514 nan 8.190 nan 0.000 0.436 110 F N 2.525 122.420 119.950 -0.092 0.000 2.508 110 F HA 0.904 5.431 4.527 0.001 0.000 0.325 110 F C 0.781 176.577 175.800 -0.006 0.000 1.090 110 F CA -0.078 57.848 58.000 -0.123 0.000 0.945 110 F CB 2.290 41.276 39.000 -0.024 0.000 1.156 110 F HN 0.682 nan 8.300 nan 0.000 0.463 111 G N 1.427 110.271 108.800 0.073 0.000 2.677 111 G HA2 0.490 4.451 3.960 0.001 0.000 0.283 111 G HA3 0.490 4.451 3.960 0.001 0.000 0.283 111 G C -1.286 173.666 174.900 0.088 0.000 1.221 111 G CA -0.245 44.970 45.100 0.192 0.000 0.851 111 G HN 0.549 nan 8.290 nan 0.000 0.504 112 Q N -2.885 116.964 119.800 0.082 0.000 2.751 112 Q HA 0.340 4.681 4.340 0.001 0.000 0.227 112 Q C 0.911 176.929 176.000 0.030 0.000 1.002 112 Q CA -0.320 55.447 55.803 -0.061 0.000 0.473 112 Q CB 0.175 28.785 28.738 -0.212 0.000 4.297 112 Q HN 0.348 nan 8.270 nan 0.000 0.263 113 Y N 0.349 120.649 120.300 -0.001 0.000 2.517 113 Y HA 0.242 4.792 4.550 0.001 0.000 0.281 113 Y C 0.955 176.797 175.900 -0.098 0.000 1.125 113 Y CA 0.712 58.777 58.100 -0.059 0.000 1.283 113 Y CB 0.679 39.123 38.460 -0.026 0.000 1.042 113 Y HN 0.161 nan 8.280 nan 0.000 0.547 114 R N 0.085 120.608 120.500 0.038 0.000 2.652 114 R HA 0.180 4.521 4.340 0.001 0.000 0.372 114 R C -0.035 175.894 176.300 -0.619 0.000 1.104 114 R CA 0.140 56.138 56.100 -0.169 0.000 1.072 114 R CB 0.374 30.652 30.300 -0.035 0.000 1.367 114 R HN 0.172 nan 8.270 nan 0.000 0.577 115 E N 0.331 120.302 120.200 -0.381 0.000 2.548 115 E HA 0.245 4.596 4.350 0.001 0.000 0.206 115 E C 1.347 177.834 176.600 -0.188 0.000 1.005 115 E CA 0.064 56.175 56.400 -0.481 0.000 0.951 115 E CB 0.720 30.398 29.700 -0.038 0.000 1.035 115 E HN 0.223 nan 8.360 nan 0.000 0.470 116 A N 0.534 123.278 122.820 -0.127 0.000 1.986 116 A HA -0.149 4.172 4.320 0.001 0.000 0.220 116 A C 2.276 179.800 177.584 -0.101 0.000 1.171 116 A CA 1.815 53.813 52.037 -0.065 0.000 0.640 116 A CB -1.007 17.943 19.000 -0.083 0.000 0.811 116 A HN 0.369 nan 8.150 nan 0.000 0.451 117 G N -0.730 107.988 108.800 -0.138 0.000 2.448 117 G HA2 -0.076 3.884 3.960 0.001 0.000 0.219 117 G HA3 -0.076 3.884 3.960 0.001 0.000 0.219 117 G C 1.440 176.379 174.900 0.065 0.000 1.127 117 G CA 1.144 46.234 45.100 -0.016 0.000 0.766 117 G HN 0.341 nan 8.290 nan 0.000 0.552 118 V N 0.787 120.714 119.914 0.022 0.000 2.295 118 V HA -0.129 3.991 4.120 0.001 0.000 0.246 118 V C 2.880 179.024 176.094 0.082 0.000 1.049 118 V CA 1.435 63.796 62.300 0.103 0.000 1.024 118 V CB -0.485 31.453 31.823 0.190 0.000 0.648 118 V HN 0.346 nan 8.190 nan 0.000 0.447 119 L N -1.159 119.978 121.223 -0.143 0.000 2.042 119 L HA -0.252 4.089 4.340 0.001 0.000 0.210 119 L C 2.539 179.469 176.870 0.100 0.000 1.076 119 L CA 1.987 56.687 54.840 -0.233 0.000 0.749 119 L CB -0.477 41.195 42.059 -0.645 0.000 0.893 119 L HN 0.372 nan 8.230 nan 0.000 0.432 120 M N -1.026 118.736 119.600 0.270 0.000 2.108 120 M HA -0.294 4.186 4.480 0.001 0.000 0.261 120 M C 2.168 178.575 176.300 0.178 0.000 1.066 120 M CA 1.887 57.358 55.300 0.286 0.000 1.107 120 M CB -0.596 32.105 32.600 0.169 0.000 1.356 120 M HN 0.198 nan 8.290 nan 0.000 0.406 121 Y N 0.306 120.655 120.300 0.081 0.000 2.242 121 Y HA -0.068 4.482 4.550 0.001 0.000 0.291 121 Y C 1.552 177.495 175.900 0.071 0.000 1.137 121 Y CA 1.674 59.816 58.100 0.071 0.000 1.181 121 Y CB -0.062 38.439 38.460 0.069 0.000 0.989 121 Y HN 0.173 nan 8.280 nan 0.000 0.527 122 R N 0.974 121.536 120.500 0.103 0.000 2.346 122 R HA -0.029 4.312 4.340 0.001 0.000 0.225 122 R C -0.487 175.814 176.300 0.001 0.000 0.987 122 R CA 0.797 56.923 56.100 0.043 0.000 1.106 122 R CB -0.313 30.055 30.300 0.114 0.000 1.090 122 R HN 0.340 nan 8.270 nan 0.000 0.502 123 D N -0.583 119.810 120.400 -0.011 0.000 2.870 123 D HA -0.248 4.393 4.640 0.001 0.000 0.228 123 D C -0.731 175.586 176.300 0.027 0.000 1.147 123 D CA 0.928 54.929 54.000 0.002 0.000 0.757 123 D CB -1.461 39.317 40.800 -0.035 0.000 1.091 123 D HN 0.290 nan 8.370 nan 0.000 0.429 124 Y N 0.992 121.198 120.300 -0.156 0.000 2.620 124 Y HA 0.267 4.818 4.550 0.001 0.000 0.330 124 Y C -1.813 173.916 175.900 -0.284 0.000 1.186 124 Y CA -1.601 56.294 58.100 -0.341 0.000 1.467 124 Y CB 0.504 38.541 38.460 -0.705 0.000 1.262 124 Y HN -0.102 nan 8.280 nan 0.000 0.550 125 P HA 0.020 nan 4.420 nan 0.000 0.268 125 P C 0.780 177.907 177.300 -0.289 0.000 1.204 125 P CA 0.227 63.126 63.100 -0.335 0.000 0.768 125 P CB 0.727 32.224 31.700 -0.339 0.000 0.842 126 L N 1.801 123.023 121.223 -0.001 0.000 2.043 126 L HA -0.252 4.089 4.340 0.001 0.000 0.212 126 L C 2.344 179.251 176.870 0.062 0.000 1.075 126 L CA 1.812 56.745 54.840 0.155 0.000 0.752 126 L CB -0.694 41.431 42.059 0.111 0.000 0.891 126 L HN 0.528 nan 8.230 nan 0.000 0.432 127 E N 0.570 120.739 120.200 -0.051 0.000 2.130 127 E HA -0.248 4.102 4.350 0.001 0.000 0.196 127 E C 2.229 178.764 176.600 -0.108 0.000 0.998 127 E CA 1.294 57.652 56.400 -0.071 0.000 0.806 127 E CB 0.000 29.641 29.700 -0.099 0.000 0.738 127 E HN 0.523 nan 8.360 nan 0.000 0.459 128 L N -0.619 120.417 121.223 -0.311 0.000 2.202 128 L HA -0.014 4.326 4.340 0.001 0.000 0.205 128 L C 2.195 178.970 176.870 -0.158 0.000 1.083 128 L CA 0.165 54.768 54.840 -0.395 0.000 0.790 128 L CB -0.341 41.137 42.059 -0.969 0.000 0.942 128 L HN 0.137 nan 8.230 nan 0.000 0.452 129 F N 0.521 120.378 119.950 -0.156 0.000 2.065 129 F HA -0.296 4.231 4.527 0.001 0.000 0.298 129 F C 2.573 178.531 175.800 0.264 0.000 1.112 129 F CA 1.843 59.862 58.000 0.031 0.000 1.212 129 F CB -0.575 38.384 39.000 -0.068 0.000 0.975 129 F HN 0.001 nan 8.300 nan 0.000 0.476 130 M N -0.952 118.872 119.600 0.374 0.000 2.288 130 M HA -0.045 4.436 4.480 0.001 0.000 0.266 130 M C 2.415 178.925 176.300 0.349 0.000 1.072 130 M CA 1.190 56.716 55.300 0.377 0.000 1.132 130 M CB -0.538 32.240 32.600 0.296 0.000 1.386 130 M HN 0.148 nan 8.290 nan 0.000 0.432 131 A N 0.091 123.035 122.820 0.207 0.000 1.917 131 A HA -0.236 4.085 4.320 0.001 0.000 0.219 131 A C 2.179 179.890 177.584 0.211 0.000 1.182 131 A CA 1.687 53.821 52.037 0.161 0.000 0.633 131 A CB -0.744 18.300 19.000 0.073 0.000 0.819 131 A HN 0.464 nan 8.150 nan 0.000 0.448 132 Q N -0.208 119.759 119.800 0.278 0.000 2.020 132 Q HA -0.182 4.158 4.340 0.001 0.000 0.202 132 Q C 2.320 178.456 176.000 0.226 0.000 0.982 132 Q CA 2.144 58.121 55.803 0.289 0.000 0.838 132 Q CB -0.684 28.325 28.738 0.452 0.000 0.899 132 Q HN 0.696 nan 8.270 nan 0.000 0.423 133 C N -0.192 119.274 119.300 0.276 0.000 2.413 133 C HA -0.144 4.317 4.460 0.001 0.000 0.277 133 C C 2.386 177.303 174.990 -0.122 0.000 1.265 133 C CA 0.472 59.552 59.018 0.104 0.000 1.752 133 C CB -1.387 26.433 27.740 0.133 0.000 1.998 133 C HN 0.498 nan 8.230 nan 0.000 0.489 134 Y N 0.419 120.758 120.300 0.065 0.000 2.523 134 Y HA 0.232 4.782 4.550 0.001 0.000 0.279 134 Y C 2.052 177.938 175.900 -0.025 0.000 1.139 134 Y CA 0.790 58.883 58.100 -0.012 0.000 1.296 134 Y CB -0.534 37.883 38.460 -0.070 0.000 1.045 134 Y HN 0.379 nan 8.280 nan 0.000 0.538 135 G N 1.807 110.675 108.800 0.113 0.000 2.341 135 G HA2 -0.376 3.585 3.960 0.001 0.000 0.292 135 G HA3 -0.376 3.585 3.960 0.001 0.000 0.292 135 G C -0.067 174.855 174.900 0.036 0.000 1.021 135 G CA 0.478 45.617 45.100 0.065 0.000 0.905 135 G HN 0.544 nan 8.290 nan 0.000 0.508 136 N N -0.587 118.146 118.700 0.054 0.000 2.418 136 N HA 0.516 5.257 4.740 0.001 0.000 0.283 136 N C 1.865 177.374 175.510 -0.002 0.000 1.267 136 N CA -0.551 52.494 53.050 -0.008 0.000 0.975 136 N CB 0.164 38.634 38.487 -0.028 0.000 1.167 136 N HN 0.531 nan 8.380 nan 0.000 0.581 137 I N -3.562 116.996 120.570 -0.019 0.000 2.567 137 I HA -0.088 4.083 4.170 0.001 0.000 0.257 137 I C 0.936 177.057 176.117 0.006 0.000 1.184 137 I CA 0.997 62.296 61.300 -0.001 0.000 1.451 137 I CB -0.432 37.565 38.000 -0.006 0.000 1.089 137 I HN 0.298 nan 8.210 nan 0.000 0.441 138 S N -0.075 115.624 115.700 -0.001 0.000 2.562 138 S HA -0.023 4.447 4.470 0.001 0.000 0.221 138 S C 0.583 175.193 174.600 0.017 0.000 0.975 138 S CA 0.098 58.296 58.200 -0.003 0.000 0.918 138 S CB -0.612 62.574 63.200 -0.024 0.000 0.772 138 S HN 0.514 nan 8.310 nan 0.000 0.531 139 D N 1.359 121.784 120.400 0.042 0.000 2.371 139 D HA 0.116 4.757 4.640 0.001 0.000 0.256 139 D C 0.886 177.227 176.300 0.068 0.000 1.193 139 D CA 0.016 54.060 54.000 0.073 0.000 0.881 139 D CB 0.463 41.319 40.800 0.092 0.000 1.143 139 D HN 0.084 nan 8.370 nan 0.000 0.473 140 L N 3.080 124.350 121.223 0.078 0.000 2.465 140 L HA 0.095 4.436 4.340 0.001 0.000 0.224 140 L C 2.189 179.105 176.870 0.076 0.000 1.145 140 L CA 0.668 55.550 54.840 0.070 0.000 0.834 140 L CB -0.024 42.076 42.059 0.069 0.000 0.944 140 L HN 0.551 nan 8.230 nan 0.000 0.451 141 G N -0.739 108.117 108.800 0.093 0.000 2.920 141 G HA2 -0.078 3.883 3.960 0.001 0.000 0.208 141 G HA3 -0.078 3.883 3.960 0.001 0.000 0.208 141 G C 0.921 175.860 174.900 0.066 0.000 1.159 141 G CA -0.150 45.002 45.100 0.086 0.000 0.784 141 G HN 0.363 nan 8.290 nan 0.000 0.535 142 K N -1.639 118.800 120.400 0.065 0.000 3.209 142 K HA -0.203 4.118 4.320 0.001 0.000 0.289 142 K C 1.338 177.973 176.600 0.058 0.000 1.191 142 K CA 0.397 56.719 56.287 0.059 0.000 0.851 142 K CB -1.666 30.867 32.500 0.054 0.000 1.242 142 K HN 1.044 nan 8.250 nan 0.000 0.480 143 G N 0.153 108.988 108.800 0.058 0.000 2.168 143 G HA2 -0.389 3.572 3.960 0.001 0.000 0.257 143 G HA3 -0.389 3.572 3.960 0.001 0.000 0.257 143 G C 0.726 175.643 174.900 0.029 0.000 0.997 143 G CA 0.896 46.026 45.100 0.050 0.000 0.708 143 G HN 0.488 nan 8.290 nan 0.000 0.520 144 R N -0.673 119.837 120.500 0.017 0.000 2.127 144 R HA 0.111 4.452 4.340 0.001 0.000 0.217 144 R C 1.343 177.611 176.300 -0.054 0.000 1.074 144 R CA 0.810 56.902 56.100 -0.014 0.000 0.991 144 R CB 0.078 30.372 30.300 -0.011 0.000 0.895 144 R HN 0.535 nan 8.270 nan 0.000 0.450 145 Q N 0.338 120.100 119.800 -0.062 0.000 2.215 145 Q HA 0.277 4.618 4.340 0.001 0.000 0.256 145 Q C -0.227 175.635 176.000 -0.230 0.000 0.972 145 Q CA -0.629 55.074 55.803 -0.168 0.000 0.889 145 Q CB 2.016 30.673 28.738 -0.135 0.000 1.281 145 Q HN 0.054 nan 8.270 nan 0.000 0.456 146 M N 2.174 121.506 119.600 -0.447 0.000 2.235 146 M HA -0.010 4.471 4.480 0.001 0.000 0.316 146 M C -2.051 174.135 176.300 -0.190 0.000 1.035 146 M CA -0.831 54.221 55.300 -0.413 0.000 1.084 146 M CB -0.151 32.027 32.600 -0.703 0.000 1.529 146 M HN 0.259 nan 8.290 nan 0.000 0.440 147 P HA -0.041 nan 4.420 nan 0.000 0.269 147 P C 0.146 177.598 177.300 0.253 0.000 1.211 147 P CA 0.212 63.406 63.100 0.157 0.000 0.781 147 P CB 0.274 32.102 31.700 0.213 0.000 0.877 148 V N -1.140 118.710 119.914 -0.107 0.000 2.886 148 V HA -0.262 3.859 4.120 0.001 0.000 0.162 148 V C -0.182 175.583 176.094 -0.550 0.000 0.448 148 V CA 1.398 63.311 62.300 -0.645 0.000 1.186 148 V CB -3.090 28.513 31.823 -0.366 0.000 1.373 148 V HN 0.762 nan 8.190 nan 0.000 1.100 149 H N 0.638 119.503 119.070 -0.343 0.000 2.588 149 H HA 0.404 4.961 4.556 0.001 0.000 0.223 149 H C 0.052 175.381 175.328 0.003 0.000 1.804 149 H CA 0.008 56.013 56.048 -0.073 0.000 1.269 149 H CB -0.015 29.754 29.762 0.012 0.000 1.670 149 H HN 0.680 nan 8.280 nan 0.000 0.539 150 Y N 0.487 120.945 120.300 0.263 0.000 2.326 150 Y HA 0.406 4.957 4.550 0.001 0.000 0.333 150 Y C 1.223 177.257 175.900 0.223 0.000 1.240 150 Y CA -0.510 57.695 58.100 0.175 0.000 1.365 150 Y CB 1.185 39.658 38.460 0.023 0.000 1.289 150 Y HN 0.429 nan 8.280 nan 0.000 0.548 151 G N -0.445 108.526 108.800 0.284 0.000 2.759 151 G HA2 0.467 4.428 3.960 0.001 0.000 0.297 151 G HA3 0.467 4.428 3.960 0.001 0.000 0.297 151 G C -2.210 172.724 174.900 0.056 0.000 1.434 151 G CA -0.699 44.546 45.100 0.242 0.000 0.980 151 G HN 0.842 nan 8.290 nan 0.000 0.531 152 C N 3.582 122.905 119.300 0.037 0.000 2.620 152 C HA 0.569 5.029 4.460 0.001 0.000 0.356 152 C C 1.304 176.273 174.990 -0.035 0.000 1.082 152 C CA -0.727 58.268 59.018 -0.039 0.000 1.293 152 C CB 0.910 28.525 27.740 -0.209 0.000 1.836 152 C HN 1.001 nan 8.230 nan 0.000 0.453 153 K N 2.589 122.964 120.400 -0.042 0.000 2.057 153 K HA -0.156 4.165 4.320 0.001 0.000 0.206 153 K C 1.788 178.250 176.600 -0.231 0.000 1.050 153 K CA 2.163 58.392 56.287 -0.096 0.000 0.935 153 K CB -0.034 32.437 32.500 -0.049 0.000 0.715 153 K HN 0.901 nan 8.250 nan 0.000 0.439 154 E N 0.502 120.601 120.200 -0.168 0.000 2.160 154 E HA -0.181 4.170 4.350 0.001 0.000 0.195 154 E C 1.077 177.485 176.600 -0.319 0.000 0.991 154 E CA 1.103 57.378 56.400 -0.207 0.000 0.810 154 E CB 0.188 29.844 29.700 -0.073 0.000 0.742 154 E HN 0.228 nan 8.360 nan 0.000 0.466 155 R N -0.403 119.974 120.500 -0.206 0.000 2.466 155 R HA 0.126 4.467 4.340 0.001 0.000 0.279 155 R C -0.466 175.857 176.300 0.038 0.000 0.976 155 R CA 0.019 56.080 56.100 -0.066 0.000 1.081 155 R CB 0.216 30.509 30.300 -0.011 0.000 1.215 155 R HN 0.258 nan 8.270 nan 0.000 0.546 156 H N -0.578 118.528 119.070 0.061 0.000 2.677 156 H HA -0.236 4.321 4.556 0.001 0.000 0.321 156 H C -1.035 174.323 175.328 0.051 0.000 1.171 156 H CA 0.902 56.973 56.048 0.037 0.000 1.139 156 H CB -1.738 28.048 29.762 0.041 0.000 1.515 156 H HN 0.250 nan 8.280 nan 0.000 0.423 157 F N 0.728 120.624 119.950 -0.089 0.000 2.646 157 F HA 0.383 4.910 4.527 0.001 0.000 0.364 157 F C -0.293 175.401 175.800 -0.176 0.000 1.137 157 F CA -0.747 57.181 58.000 -0.120 0.000 1.085 157 F CB 0.804 39.721 39.000 -0.138 0.000 1.331 157 F HN -0.085 nan 8.300 nan 0.000 0.472 158 V N 4.488 124.093 119.914 -0.516 0.000 2.585 158 V HA 0.033 4.153 4.120 0.001 0.000 0.296 158 V C 0.696 176.614 176.094 -0.293 0.000 1.035 158 V CA -0.009 62.009 62.300 -0.469 0.000 1.084 158 V CB 0.681 31.931 31.823 -0.955 0.000 0.953 158 V HN 0.761 nan 8.190 nan 0.000 0.483 159 T N 7.095 121.605 114.554 -0.074 0.000 2.849 159 T HA 0.047 4.398 4.350 0.001 0.000 0.289 159 T C 0.302 175.016 174.700 0.023 0.000 1.010 159 T CA -0.165 61.965 62.100 0.051 0.000 1.161 159 T CB -0.253 68.656 68.868 0.069 0.000 0.989 159 T HN 0.280 nan 8.240 nan 0.000 0.523 160 I N 3.682 124.299 120.570 0.078 0.000 2.692 160 I HA 0.161 4.332 4.170 0.001 0.000 0.284 160 I C 1.054 177.208 176.117 0.062 0.000 1.159 160 I CA -0.009 61.302 61.300 0.019 0.000 1.423 160 I CB 0.231 38.234 38.000 0.005 0.000 1.380 160 I HN 0.788 nan 8.210 nan 0.000 0.580 161 S N 3.114 118.819 115.700 0.008 0.000 2.568 161 S HA 0.476 4.946 4.470 0.001 0.000 0.293 161 S C 0.615 175.204 174.600 -0.018 0.000 1.089 161 S CA -0.584 57.664 58.200 0.080 0.000 0.945 161 S CB 1.789 65.016 63.200 0.045 0.000 1.077 161 S HN 0.476 nan 8.310 nan 0.000 0.485 162 S N 1.128 116.901 115.700 0.121 0.000 2.387 162 S HA 0.122 4.593 4.470 0.001 0.000 0.226 162 S C -2.041 172.526 174.600 -0.055 0.000 1.026 162 S CA 0.391 58.635 58.200 0.072 0.000 0.972 162 S CB -1.477 61.871 63.200 0.247 0.000 0.814 162 S HN 0.674 nan 8.310 nan 0.000 0.477 163 P HA 0.152 nan 4.420 nan 0.000 0.266 163 P C -0.448 176.808 177.300 -0.074 0.000 1.215 163 P CA 0.117 63.194 63.100 -0.038 0.000 0.763 163 P CB 0.147 31.830 31.700 -0.029 0.000 0.806 164 L N 2.658 123.842 121.223 -0.065 0.000 2.456 164 L HA 0.183 4.523 4.340 0.001 0.000 0.272 164 L C 1.462 178.289 176.870 -0.072 0.000 1.189 164 L CA 0.532 55.330 54.840 -0.069 0.000 0.846 164 L CB -0.245 41.800 42.059 -0.024 0.000 1.111 164 L HN 0.623 nan 8.230 nan 0.000 0.475 165 A N 0.782 123.560 122.820 -0.071 0.000 3.601 165 A HA -0.266 4.054 4.320 0.001 0.000 0.266 165 A C 1.684 179.178 177.584 -0.150 0.000 1.077 165 A CA 1.554 53.511 52.037 -0.134 0.000 1.228 165 A CB -2.379 16.509 19.000 -0.187 0.000 1.099 165 A HN 0.922 nan 8.150 nan 0.000 0.916 166 T N -0.818 113.673 114.554 -0.105 0.000 2.881 166 T HA -0.165 4.186 4.350 0.001 0.000 0.270 166 T C 1.737 176.380 174.700 -0.096 0.000 1.068 166 T CA 1.659 63.698 62.100 -0.103 0.000 1.131 166 T CB -0.430 68.398 68.868 -0.065 0.000 0.871 166 T HN 1.106 nan 8.240 nan 0.000 0.479 167 Q N 1.256 121.027 119.800 -0.049 0.000 2.435 167 Q HA 0.079 4.420 4.340 0.001 0.000 0.207 167 Q C 2.089 177.996 176.000 -0.155 0.000 0.956 167 Q CA 0.631 56.425 55.803 -0.016 0.000 0.917 167 Q CB -0.689 28.143 28.738 0.156 0.000 0.997 167 Q HN 0.609 nan 8.270 nan 0.000 0.497 168 I N 2.306 122.783 120.570 -0.156 0.000 2.163 168 I HA -0.141 4.029 4.170 0.001 0.000 0.240 168 I C -0.369 175.638 176.117 -0.183 0.000 1.081 168 I CA 1.108 62.315 61.300 -0.156 0.000 1.353 168 I CB -1.492 36.294 38.000 -0.357 0.000 1.054 168 I HN 0.143 nan 8.210 nan 0.000 0.407 169 P HA -0.137 nan 4.420 nan 0.000 0.221 169 P C 1.376 178.518 177.300 -0.264 0.000 1.150 169 P CA 1.384 64.308 63.100 -0.294 0.000 0.800 169 P CB -0.044 31.413 31.700 -0.405 0.000 0.787 170 Q N 0.194 119.822 119.800 -0.287 0.000 2.050 170 Q HA -0.113 4.228 4.340 0.001 0.000 0.202 170 Q C 2.445 178.076 176.000 -0.615 0.000 0.980 170 Q CA 1.836 57.448 55.803 -0.320 0.000 0.840 170 Q CB -0.789 27.823 28.738 -0.210 0.000 0.898 170 Q HN 0.191 nan 8.270 nan 0.000 0.424 171 A N 0.464 122.693 122.820 -0.986 0.000 1.933 171 A HA -0.152 4.169 4.320 0.001 0.000 0.218 171 A C 2.355 179.695 177.584 -0.408 0.000 1.175 171 A CA 1.415 52.760 52.037 -1.154 0.000 0.628 171 A CB -0.716 17.819 19.000 -0.774 0.000 0.814 171 A HN 0.216 nan 8.150 nan 0.000 0.444 172 V N -0.059 119.727 119.914 -0.214 0.000 2.295 172 V HA -0.195 3.925 4.120 0.001 0.000 0.246 172 V C 2.839 178.942 176.094 0.015 0.000 1.049 172 V CA 1.988 64.263 62.300 -0.042 0.000 1.024 172 V CB -1.575 30.287 31.823 0.065 0.000 0.648 172 V HN 0.602 nan 8.190 nan 0.000 0.447 173 G N -0.306 108.479 108.800 -0.025 0.000 2.446 173 G HA2 -0.238 3.722 3.960 0.001 0.000 0.217 173 G HA3 -0.238 3.722 3.960 0.001 0.000 0.217 173 G C 1.773 176.732 174.900 0.098 0.000 1.168 173 G CA 1.131 46.259 45.100 0.047 0.000 0.771 173 G HN 0.623 nan 8.290 nan 0.000 0.551 174 A N 1.084 123.933 122.820 0.048 0.000 1.933 174 A HA 0.253 4.573 4.320 0.001 0.000 0.218 174 A C 2.797 180.444 177.584 0.106 0.000 1.175 174 A CA 2.266 54.379 52.037 0.128 0.000 0.628 174 A CB -0.709 18.450 19.000 0.266 0.000 0.814 174 A HN 0.811 nan 8.150 nan 0.000 0.444 175 A N -1.776 121.081 122.820 0.061 0.000 1.930 175 A HA -0.067 4.253 4.320 0.001 0.000 0.217 175 A C 2.118 179.731 177.584 0.049 0.000 1.175 175 A CA 1.550 53.610 52.037 0.037 0.000 0.627 175 A CB -0.712 18.282 19.000 -0.010 0.000 0.815 175 A HN 0.683 nan 8.150 nan 0.000 0.443 176 Y N 0.476 120.781 120.300 0.008 0.000 2.163 176 Y HA -0.053 4.498 4.550 0.001 0.000 0.288 176 Y C 2.683 178.595 175.900 0.021 0.000 1.136 176 Y CA 1.342 59.452 58.100 0.017 0.000 1.147 176 Y CB -0.432 38.045 38.460 0.029 0.000 0.987 176 Y HN 0.303 nan 8.280 nan 0.000 0.509 177 A N 0.316 123.237 122.820 0.168 0.000 1.933 177 A HA -0.141 4.180 4.320 0.001 0.000 0.218 177 A C 2.372 179.956 177.584 -0.001 0.000 1.175 177 A CA 1.844 53.939 52.037 0.096 0.000 0.628 177 A CB -1.447 17.630 19.000 0.127 0.000 0.814 177 A HN 0.590 nan 8.150 nan 0.000 0.444 178 A N -0.068 122.752 122.820 0.000 0.000 1.902 178 A HA -0.157 4.163 4.320 0.001 0.000 0.217 178 A C 2.109 179.651 177.584 -0.070 0.000 1.181 178 A CA 2.007 54.032 52.037 -0.020 0.000 0.623 178 A CB -0.475 18.523 19.000 -0.002 0.000 0.818 178 A HN 0.588 nan 8.150 nan 0.000 0.443 179 K N -0.320 120.004 120.400 -0.127 0.000 2.020 179 K HA -0.194 4.126 4.320 0.001 0.000 0.212 179 K C 2.252 178.741 176.600 -0.185 0.000 1.050 179 K CA 1.682 57.863 56.287 -0.176 0.000 0.929 179 K CB -0.228 32.107 32.500 -0.275 0.000 0.714 179 K HN 0.416 nan 8.250 nan 0.000 0.443 180 R N -0.265 120.092 120.500 -0.237 0.000 2.096 180 R HA -0.073 4.268 4.340 0.001 0.000 0.235 180 R C 2.287 178.542 176.300 -0.075 0.000 1.127 180 R CA 1.128 57.133 56.100 -0.159 0.000 0.968 180 R CB -0.281 29.941 30.300 -0.129 0.000 0.861 180 R HN 0.291 nan 8.270 nan 0.000 0.440 181 A N 1.027 123.815 122.820 -0.054 0.000 2.168 181 A HA -0.132 4.188 4.320 0.001 0.000 0.215 181 A C 0.774 178.341 177.584 -0.028 0.000 1.152 181 A CA 0.818 52.840 52.037 -0.025 0.000 0.716 181 A CB -0.346 18.649 19.000 -0.008 0.000 0.794 181 A HN 0.513 nan 8.150 nan 0.000 0.465 182 N N -3.001 115.673 118.700 -0.043 0.000 2.725 182 N HA -0.209 4.532 4.740 0.001 0.000 0.249 182 N C 0.188 175.682 175.510 -0.027 0.000 1.103 182 N CA 0.951 53.978 53.050 -0.038 0.000 0.707 182 N CB -1.235 37.233 38.487 -0.032 0.000 1.043 182 N HN 0.636 nan 8.380 nan 0.000 0.553 183 A N 0.328 123.132 122.820 -0.026 0.000 2.793 183 A HA 0.506 4.826 4.320 0.001 0.000 0.301 183 A C 0.567 178.135 177.584 -0.027 0.000 1.172 183 A CA 0.141 52.165 52.037 -0.022 0.000 0.973 183 A CB -0.016 18.975 19.000 -0.015 0.000 1.164 183 A HN 0.391 nan 8.150 nan 0.000 0.542 184 N N -0.066 118.615 118.700 -0.031 0.000 2.681 184 N HA -0.169 4.572 4.740 0.001 0.000 0.259 184 N C -0.360 175.128 175.510 -0.037 0.000 1.066 184 N CA 1.358 54.388 53.050 -0.032 0.000 0.717 184 N CB -0.974 37.497 38.487 -0.027 0.000 0.885 184 N HN 0.827 nan 8.380 nan 0.000 0.547 185 R N -0.260 120.217 120.500 -0.038 0.000 2.686 185 R HA 0.775 5.116 4.340 0.001 0.000 0.283 185 R C -1.247 175.032 176.300 -0.036 0.000 0.978 185 R CA -0.765 55.310 56.100 -0.041 0.000 0.897 185 R CB 1.857 32.132 30.300 -0.042 0.000 1.192 185 R HN 0.019 nan 8.270 nan 0.000 0.457 186 V N 4.062 123.954 119.914 -0.036 0.000 2.881 186 V HA 0.607 4.727 4.120 0.001 0.000 0.316 186 V C -0.888 175.199 176.094 -0.012 0.000 1.070 186 V CA -0.619 61.660 62.300 -0.035 0.000 0.976 186 V CB 2.221 34.010 31.823 -0.056 0.000 1.038 186 V HN 0.573 nan 8.190 nan 0.000 0.446 187 V N 5.838 125.745 119.914 -0.012 0.000 2.547 187 V HA 0.535 4.656 4.120 0.001 0.000 0.299 187 V C -0.143 175.936 176.094 -0.025 0.000 1.040 187 V CA -0.487 61.834 62.300 0.035 0.000 0.913 187 V CB 1.630 33.490 31.823 0.061 0.000 0.992 187 V HN 0.738 nan 8.190 nan 0.000 0.449 188 I N 3.768 124.347 120.570 0.015 0.000 2.530 188 I HA 0.646 4.817 4.170 0.001 0.000 0.297 188 I C -0.923 175.195 176.117 0.002 0.000 1.011 188 I CA -0.279 60.971 61.300 -0.082 0.000 1.107 188 I CB 1.527 39.418 38.000 -0.182 0.000 1.285 188 I HN 0.763 nan 8.210 nan 0.000 0.436 189 C N 7.569 126.848 119.300 -0.036 0.000 2.407 189 C HA 0.539 5.000 4.460 0.001 0.000 0.328 189 C C -0.932 174.212 174.990 0.256 0.000 1.137 189 C CA -0.453 58.682 59.018 0.195 0.000 1.390 189 C CB -0.350 27.546 27.740 0.259 0.000 1.989 189 C HN 0.708 nan 8.230 nan 0.000 0.432 190 Y N 5.684 126.190 120.300 0.342 0.000 2.299 190 Y HA 0.682 5.233 4.550 0.001 0.000 0.326 190 Y C 0.327 176.457 175.900 0.384 0.000 1.164 190 Y CA -0.096 58.172 58.100 0.280 0.000 1.234 190 Y CB 0.689 39.290 38.460 0.234 0.000 1.219 190 Y HN 0.703 nan 8.280 nan 0.000 0.497 191 F N -1.205 118.983 119.950 0.397 0.000 2.719 191 F HA 0.788 5.316 4.527 0.001 0.000 0.309 191 F C -0.264 175.688 175.800 0.253 0.000 1.138 191 F CA -1.789 56.365 58.000 0.256 0.000 0.943 191 F CB 0.529 39.637 39.000 0.180 0.000 1.304 191 F HN 0.608 nan 8.300 nan 0.000 0.445 192 G N 0.357 109.359 108.800 0.337 0.000 2.547 192 G HA2 0.390 4.350 3.960 0.001 0.000 0.291 192 G HA3 0.390 4.350 3.960 0.001 0.000 0.291 192 G C 0.459 175.548 174.900 0.316 0.000 1.211 192 G CA -0.013 45.238 45.100 0.252 0.000 0.950 192 G HN 0.968 nan 8.290 nan 0.000 0.504 193 E N 0.118 120.464 120.200 0.243 0.000 2.150 193 E HA -0.071 4.280 4.350 0.001 0.000 0.193 193 E C 2.131 178.892 176.600 0.267 0.000 0.985 193 E CA 1.526 58.087 56.400 0.269 0.000 0.814 193 E CB -0.982 28.877 29.700 0.265 0.000 0.752 193 E HN 0.483 nan 8.360 nan 0.000 0.466 194 G N 1.532 110.462 108.800 0.216 0.000 2.480 194 G HA2 -0.243 3.718 3.960 0.001 0.000 0.216 194 G HA3 -0.243 3.718 3.960 0.001 0.000 0.216 194 G C 1.856 176.843 174.900 0.146 0.000 1.200 194 G CA 1.901 47.100 45.100 0.165 0.000 0.782 194 G HN 0.515 nan 8.290 nan 0.000 0.554 195 A N 0.986 123.905 122.820 0.166 0.000 2.019 195 A HA 0.291 4.612 4.320 0.001 0.000 0.219 195 A C 2.693 180.298 177.584 0.036 0.000 1.164 195 A CA 2.013 54.113 52.037 0.104 0.000 0.644 195 A CB -0.600 18.489 19.000 0.147 0.000 0.805 195 A HN 0.888 nan 8.150 nan 0.000 0.449 196 A N -0.706 122.196 122.820 0.137 0.000 2.178 196 A HA 0.014 4.334 4.320 0.001 0.000 0.218 196 A C 2.169 179.741 177.584 -0.019 0.000 1.157 196 A CA 1.618 53.678 52.037 0.038 0.000 0.689 196 A CB -0.534 18.643 19.000 0.295 0.000 0.787 196 A HN 0.408 nan 8.150 nan 0.000 0.465 197 S N 0.004 115.721 115.700 0.028 0.000 2.527 197 S HA 0.026 4.497 4.470 0.001 0.000 0.222 197 S C 0.645 175.216 174.600 -0.049 0.000 0.985 197 S CA 0.016 58.223 58.200 0.011 0.000 0.921 197 S CB -0.041 63.188 63.200 0.048 0.000 0.772 197 S HN 0.560 nan 8.310 nan 0.000 0.529 198 E N 0.658 120.807 120.200 -0.085 0.000 2.390 198 E HA 0.157 4.508 4.350 0.001 0.000 0.261 198 E C 1.391 177.907 176.600 -0.140 0.000 1.076 198 E CA 0.026 56.365 56.400 -0.103 0.000 0.905 198 E CB 0.676 30.305 29.700 -0.119 0.000 0.984 198 E HN 0.275 nan 8.360 nan 0.000 0.427 199 G N 2.577 111.310 108.800 -0.110 0.000 2.450 199 G HA2 -0.276 3.685 3.960 0.001 0.000 0.220 199 G HA3 -0.276 3.685 3.960 0.001 0.000 0.220 199 G C 0.967 175.779 174.900 -0.146 0.000 1.130 199 G CA 0.515 45.559 45.100 -0.092 0.000 0.760 199 G HN 0.410 nan 8.290 nan 0.000 0.557 200 D N 0.813 121.089 120.400 -0.208 0.000 2.221 200 D HA -0.029 4.611 4.640 0.001 0.000 0.204 200 D C 2.735 178.756 176.300 -0.466 0.000 0.982 200 D CA 1.063 54.884 54.000 -0.298 0.000 0.857 200 D CB -0.292 40.352 40.800 -0.260 0.000 0.934 200 D HN 0.325 nan 8.370 nan 0.000 0.475 201 A N 0.090 122.573 122.820 -0.561 0.000 1.873 201 A HA -0.230 4.091 4.320 0.001 0.000 0.215 201 A C 2.054 178.944 177.584 -1.157 0.000 1.186 201 A CA 1.881 53.297 52.037 -1.034 0.000 0.616 201 A CB -0.848 17.554 19.000 -0.996 0.000 0.823 201 A HN 0.316 nan 8.150 nan 0.000 0.442 202 H N 0.205 118.864 119.070 -0.685 0.000 2.353 202 H HA 0.008 4.565 4.556 0.001 0.000 0.300 202 H C 2.160 177.278 175.328 -0.349 0.000 1.090 202 H CA 1.897 57.705 56.048 -0.401 0.000 1.327 202 H CB -0.371 29.322 29.762 -0.114 0.000 1.383 202 H HN 0.381 nan 8.280 nan 0.000 0.508 203 A N 0.048 122.647 122.820 -0.369 0.000 1.851 203 A HA -0.113 4.208 4.320 0.001 0.000 0.216 203 A C 2.771 180.085 177.584 -0.450 0.000 1.195 203 A CA 1.824 53.612 52.037 -0.414 0.000 0.622 203 A CB -1.526 17.196 19.000 -0.464 0.000 0.831 203 A HN 0.613 nan 8.150 nan 0.000 0.444 204 G N -1.172 107.323 108.800 -0.509 0.000 2.446 204 G HA2 -0.151 3.810 3.960 0.001 0.000 0.217 204 G HA3 -0.151 3.810 3.960 0.001 0.000 0.217 204 G C 1.331 176.145 174.900 -0.144 0.000 1.168 204 G CA 1.168 46.081 45.100 -0.312 0.000 0.771 204 G HN 0.364 nan 8.290 nan 0.000 0.551 205 F N 1.357 120.897 119.950 -0.682 0.000 2.134 205 F HA -0.040 4.487 4.527 0.001 0.000 0.299 205 F C 2.445 177.952 175.800 -0.487 0.000 1.097 205 F CA 0.851 58.321 58.000 -0.883 0.000 1.264 205 F CB -1.214 36.877 39.000 -1.515 0.000 1.001 205 F HN 0.162 nan 8.300 nan 0.000 0.479 206 N N 0.047 118.602 118.700 -0.241 0.000 2.106 206 N HA -0.176 4.564 4.740 0.001 0.000 0.188 206 N C 1.780 177.381 175.510 0.152 0.000 1.029 206 N CA 1.148 54.226 53.050 0.047 0.000 0.848 206 N CB -0.536 37.977 38.487 0.044 0.000 1.007 206 N HN 0.011 nan 8.380 nan 0.000 0.423 207 F N 1.064 120.965 119.950 -0.081 0.000 2.126 207 F HA -0.041 4.487 4.527 0.001 0.000 0.299 207 F C 2.397 178.215 175.800 0.029 0.000 1.096 207 F CA 1.050 59.027 58.000 -0.039 0.000 1.255 207 F CB -1.100 37.861 39.000 -0.065 0.000 0.997 207 F HN 0.103 nan 8.300 nan 0.000 0.479 208 A N -0.269 122.722 122.820 0.286 0.000 1.933 208 A HA -0.055 4.266 4.320 0.001 0.000 0.218 208 A C 2.431 180.111 177.584 0.160 0.000 1.175 208 A CA 1.897 54.082 52.037 0.247 0.000 0.628 208 A CB -1.217 18.023 19.000 0.399 0.000 0.814 208 A HN 0.312 nan 8.150 nan 0.000 0.444 209 A N -0.503 122.400 122.820 0.138 0.000 1.874 209 A HA -0.024 4.297 4.320 0.001 0.000 0.214 209 A C 2.455 180.069 177.584 0.051 0.000 1.189 209 A CA 2.318 54.405 52.037 0.083 0.000 0.615 209 A CB -1.254 17.803 19.000 0.094 0.000 0.830 209 A HN 0.744 nan 8.150 nan 0.000 0.443 210 T N -1.766 112.806 114.554 0.030 0.000 2.904 210 T HA 0.066 4.417 4.350 0.001 0.000 0.267 210 T C 1.511 176.205 174.700 -0.009 0.000 1.059 210 T CA 1.305 63.395 62.100 -0.017 0.000 1.137 210 T CB -0.390 68.426 68.868 -0.086 0.000 0.879 210 T HN 0.248 nan 8.240 nan 0.000 0.467 211 L N 0.490 121.726 121.223 0.022 0.000 2.592 211 L HA 0.325 4.666 4.340 0.001 0.000 0.227 211 L C 0.200 177.173 176.870 0.173 0.000 1.127 211 L CA -0.005 54.893 54.840 0.096 0.000 0.884 211 L CB -0.701 41.392 42.059 0.057 0.000 1.065 211 L HN 0.305 nan 8.230 nan 0.000 0.457 212 E N -0.087 120.176 120.200 0.106 0.000 2.302 212 E HA -0.197 4.154 4.350 0.001 0.000 0.186 212 E C -0.648 175.998 176.600 0.078 0.000 1.444 212 E CA -0.117 56.328 56.400 0.075 0.000 0.671 212 E CB -1.557 28.173 29.700 0.049 0.000 1.122 212 E HN 0.376 nan 8.360 nan 0.000 0.366 213 C N 1.822 121.174 119.300 0.087 0.000 2.341 213 C HA 0.415 4.875 4.460 0.001 0.000 0.338 213 C C -1.681 173.317 174.990 0.014 0.000 1.257 213 C CA -1.486 57.571 59.018 0.065 0.000 1.883 213 C CB 0.764 28.567 27.740 0.105 0.000 2.334 213 C HN 0.314 nan 8.230 nan 0.000 0.524 214 P HA 0.294 nan 4.420 nan 0.000 0.252 214 P C -0.665 176.602 177.300 -0.056 0.000 1.727 214 P CA 0.602 63.695 63.100 -0.013 0.000 1.134 214 P CB 0.073 31.760 31.700 -0.022 0.000 1.876 215 I N 3.051 123.557 120.570 -0.107 0.000 2.582 215 I HA 0.414 4.585 4.170 0.001 0.000 0.292 215 I C -0.794 175.150 176.117 -0.289 0.000 1.066 215 I CA -1.776 59.370 61.300 -0.258 0.000 1.053 215 I CB 2.175 39.910 38.000 -0.441 0.000 1.241 215 I HN -0.028 nan 8.210 nan 0.000 0.421 216 I N 7.312 127.730 120.570 -0.254 0.000 2.312 216 I HA 0.258 4.429 4.170 0.001 0.000 0.290 216 I C -0.957 175.013 176.117 -0.245 0.000 1.008 216 I CA -0.421 60.772 61.300 -0.179 0.000 1.226 216 I CB 0.659 38.614 38.000 -0.076 0.000 1.371 216 I HN 0.344 nan 8.210 nan 0.000 0.468 217 F N 6.470 126.463 119.950 0.071 0.000 2.445 217 F HA 0.256 4.784 4.527 0.001 0.000 0.359 217 F C -0.078 175.725 175.800 0.006 0.000 1.101 217 F CA -0.327 57.778 58.000 0.175 0.000 1.177 217 F CB 0.338 39.451 39.000 0.188 0.000 1.110 217 F HN 0.284 nan 8.300 nan 0.000 0.522 218 F N 4.792 124.676 119.950 -0.109 0.000 2.325 218 F HA 0.404 4.931 4.527 0.001 0.000 0.369 218 F C -0.394 175.060 175.800 -0.576 0.000 1.095 218 F CA -1.269 56.541 58.000 -0.317 0.000 1.082 218 F CB 0.493 39.201 39.000 -0.487 0.000 1.289 218 F HN 0.494 nan 8.300 nan 0.000 0.462 219 C N 7.560 126.460 119.300 -0.666 0.000 2.307 219 C HA 0.604 5.064 4.460 0.001 0.000 0.340 219 C C 0.036 174.868 174.990 -0.263 0.000 1.275 219 C CA -0.699 57.890 59.018 -0.715 0.000 1.811 219 C CB -0.370 27.084 27.740 -0.477 0.000 2.372 219 C HN 0.865 nan 8.230 nan 0.000 0.531 220 R N 4.641 125.117 120.500 -0.039 0.000 2.196 220 R HA 0.296 4.637 4.340 0.001 0.000 0.340 220 R C -0.378 175.965 176.300 0.071 0.000 1.043 220 R CA -0.172 55.985 56.100 0.095 0.000 0.883 220 R CB 0.332 30.763 30.300 0.218 0.000 1.078 220 R HN 0.649 nan 8.270 nan 0.000 0.462 221 N N 3.034 121.757 118.700 0.039 0.000 2.546 221 N HA 0.024 4.765 4.740 0.001 0.000 0.238 221 N C -0.444 175.115 175.510 0.081 0.000 0.984 221 N CA -0.462 52.633 53.050 0.076 0.000 0.935 221 N CB 0.821 39.341 38.487 0.056 0.000 1.122 221 N HN 0.595 nan 8.380 nan 0.000 0.510 222 N N 2.658 121.434 118.700 0.128 0.000 2.203 222 N HA 0.158 4.899 4.740 0.001 0.000 0.207 222 N C 1.018 176.660 175.510 0.219 0.000 1.130 222 N CA 0.341 53.486 53.050 0.159 0.000 0.861 222 N CB 0.142 38.740 38.487 0.185 0.000 1.005 222 N HN 0.569 nan 8.380 nan 0.000 0.507 223 G N -1.079 107.805 108.800 0.140 0.000 2.199 223 G HA2 -0.266 3.695 3.960 0.001 0.000 0.254 223 G HA3 -0.266 3.695 3.960 0.001 0.000 0.254 223 G C -0.628 174.092 174.900 -0.301 0.000 0.982 223 G CA 0.372 45.470 45.100 -0.003 0.000 0.632 223 G HN 0.413 nan 8.290 nan 0.000 0.529 224 Y N -0.240 120.114 120.300 0.090 0.000 2.479 224 Y HA 0.625 5.176 4.550 0.001 0.000 0.338 224 Y C 0.030 175.984 175.900 0.090 0.000 1.055 224 Y CA -0.343 57.802 58.100 0.075 0.000 1.023 224 Y CB 2.306 40.811 38.460 0.075 0.000 1.287 224 Y HN 0.614 nan 8.280 nan 0.000 0.447 225 A N 4.831 127.773 122.820 0.204 0.000 2.328 225 A HA 0.740 5.061 4.320 0.001 0.000 0.318 225 A C 0.415 178.109 177.584 0.185 0.000 1.347 225 A CA -0.342 51.802 52.037 0.178 0.000 0.842 225 A CB -0.473 18.603 19.000 0.127 0.000 1.148 225 A HN 0.904 nan 8.150 nan 0.000 0.499 226 I N 0.691 121.371 120.570 0.183 0.000 4.904 226 I HA -0.464 3.707 4.170 0.001 0.000 0.038 226 I C 2.094 178.314 176.117 0.172 0.000 0.635 226 I CA 2.155 63.545 61.300 0.150 0.000 0.226 226 I CB -1.134 36.941 38.000 0.124 0.000 0.330 226 I HN 0.798 nan 8.210 nan 0.000 0.150 227 S N -0.378 115.416 115.700 0.157 0.000 2.556 227 S HA 0.157 4.628 4.470 0.001 0.000 0.216 227 S C 0.457 175.205 174.600 0.246 0.000 0.970 227 S CA 0.285 58.590 58.200 0.174 0.000 0.912 227 S CB 0.024 63.287 63.200 0.104 0.000 0.790 227 S HN 0.521 nan 8.310 nan 0.000 0.504 228 T N 5.987 120.666 114.554 0.207 0.000 2.727 228 T HA 0.431 4.781 4.350 0.001 0.000 0.298 228 T C -2.651 172.021 174.700 -0.047 0.000 0.942 228 T CA -1.345 60.805 62.100 0.084 0.000 0.997 228 T CB 1.320 70.215 68.868 0.044 0.000 0.917 228 T HN 0.298 nan 8.240 nan 0.000 0.487 229 P HA 0.148 nan 4.420 nan 0.000 0.274 229 P C 1.155 178.200 177.300 -0.425 0.000 1.246 229 P CA -0.387 62.355 63.100 -0.596 0.000 0.795 229 P CB 0.481 31.956 31.700 -0.375 0.000 1.006 230 T N -2.885 111.375 114.554 -0.490 0.000 3.007 230 T HA -0.138 4.213 4.350 0.001 0.000 0.270 230 T C 1.724 176.039 174.700 -0.642 0.000 1.107 230 T CA 1.443 63.191 62.100 -0.586 0.000 1.118 230 T CB -1.239 67.296 68.868 -0.555 0.000 0.889 230 T HN 0.505 nan 8.240 nan 0.000 0.506 231 S N 2.007 117.479 115.700 -0.379 0.000 2.419 231 S HA -0.119 4.352 4.470 0.001 0.000 0.233 231 S C 1.688 176.160 174.600 -0.212 0.000 1.016 231 S CA 0.934 58.980 58.200 -0.258 0.000 0.974 231 S CB -0.471 62.640 63.200 -0.150 0.000 0.786 231 S HN 0.725 nan 8.310 nan 0.000 0.492 232 E N -0.119 119.957 120.200 -0.207 0.000 2.474 232 E HA 0.131 4.481 4.350 0.001 0.000 0.195 232 E C 1.713 178.230 176.600 -0.138 0.000 1.039 232 E CA 0.122 56.441 56.400 -0.135 0.000 0.881 232 E CB 0.088 29.738 29.700 -0.083 0.000 0.970 232 E HN 0.487 nan 8.360 nan 0.000 0.486 233 Q N -0.100 119.552 119.800 -0.247 0.000 2.394 233 Q HA 0.048 4.389 4.340 0.001 0.000 0.218 233 Q C -0.657 175.312 176.000 -0.051 0.000 0.907 233 Q CA 0.534 56.238 55.803 -0.165 0.000 0.919 233 Q CB 0.508 29.130 28.738 -0.194 0.000 1.051 233 Q HN 0.258 nan 8.270 nan 0.000 0.538 234 Y N -4.682 115.613 120.300 -0.008 0.000 2.741 234 Y HA 0.611 5.161 4.550 0.001 0.000 0.339 234 Y C -0.364 175.530 175.900 -0.008 0.000 1.226 234 Y CA -1.193 56.905 58.100 -0.003 0.000 1.072 234 Y CB 0.389 38.856 38.460 0.012 0.000 1.331 234 Y HN -0.345 nan 8.280 nan 0.000 0.453 235 R N 0.591 121.251 120.500 0.268 0.000 2.531 235 R HA 0.338 4.679 4.340 0.001 0.000 0.316 235 R C 0.455 176.857 176.300 0.171 0.000 0.955 235 R CA 0.293 56.493 56.100 0.166 0.000 1.120 235 R CB 1.290 31.629 30.300 0.064 0.000 1.361 235 R HN 1.004 nan 8.270 nan 0.000 0.534 236 G N 0.454 109.363 108.800 0.182 0.000 2.535 236 G HA2 -0.007 3.954 3.960 0.001 0.000 0.282 236 G HA3 -0.007 3.954 3.960 0.001 0.000 0.282 236 G C -0.579 174.358 174.900 0.062 0.000 1.350 236 G CA -0.262 44.881 45.100 0.072 0.000 1.039 236 G HN -0.003 nan 8.290 nan 0.000 0.509 237 D N -0.150 120.242 120.400 -0.012 0.000 2.608 237 D HA 0.422 5.063 4.640 0.001 0.000 0.224 237 D C 1.300 177.521 176.300 -0.131 0.000 1.123 237 D CA 1.190 55.176 54.000 -0.023 0.000 1.030 237 D CB -0.763 40.028 40.800 -0.015 0.000 1.093 237 D HN 0.852 nan 8.370 nan 0.000 0.497 238 G N 2.338 110.969 108.800 -0.283 0.000 2.598 238 G HA2 -0.311 3.649 3.960 0.001 0.000 0.269 238 G HA3 -0.311 3.649 3.960 0.001 0.000 0.269 238 G C 0.799 175.367 174.900 -0.554 0.000 1.289 238 G CA -0.001 44.750 45.100 -0.582 0.000 0.926 238 G HN 0.352 nan 8.290 nan 0.000 0.567 239 I N 0.931 121.299 120.570 -0.337 0.000 2.585 239 I HA 0.122 4.293 4.170 0.001 0.000 0.254 239 I C 3.305 179.365 176.117 -0.096 0.000 1.129 239 I CA 1.888 63.098 61.300 -0.151 0.000 1.455 239 I CB -1.821 36.180 38.000 0.002 0.000 1.111 239 I HN 0.804 nan 8.210 nan 0.000 0.433 240 A N 1.063 123.815 122.820 -0.113 0.000 1.940 240 A HA -0.149 4.171 4.320 0.001 0.000 0.219 240 A C 2.440 179.977 177.584 -0.078 0.000 1.176 240 A CA 1.968 53.946 52.037 -0.098 0.000 0.631 240 A CB -0.752 18.193 19.000 -0.092 0.000 0.814 240 A HN 0.383 nan 8.150 nan 0.000 0.446 241 A N -0.655 122.118 122.820 -0.078 0.000 2.119 241 A HA -0.045 4.276 4.320 0.001 0.000 0.217 241 A C 2.117 179.676 177.584 -0.041 0.000 1.153 241 A CA 1.092 53.094 52.037 -0.058 0.000 0.692 241 A CB -0.372 18.594 19.000 -0.057 0.000 0.799 241 A HN 0.571 nan 8.150 nan 0.000 0.458 242 R N -0.703 119.786 120.500 -0.019 0.000 2.148 242 R HA -0.037 4.303 4.340 0.001 0.000 0.223 242 R C 2.348 178.712 176.300 0.107 0.000 1.088 242 R CA 0.812 56.946 56.100 0.055 0.000 0.985 242 R CB -0.441 29.971 30.300 0.187 0.000 0.880 242 R HN 0.507 nan 8.270 nan 0.000 0.451 243 G N 2.234 111.050 108.800 0.026 0.000 2.459 243 G HA2 -0.204 3.757 3.960 0.001 0.000 0.217 243 G HA3 -0.204 3.757 3.960 0.001 0.000 0.217 243 G C -0.933 173.985 174.900 0.031 0.000 1.183 243 G CA 0.560 45.656 45.100 -0.006 0.000 0.776 243 G HN 0.248 nan 8.290 nan 0.000 0.552 244 P HA -0.054 nan 4.420 nan 0.000 0.217 244 P C 2.019 179.294 177.300 -0.041 0.000 1.148 244 P CA 1.675 64.752 63.100 -0.038 0.000 0.828 244 P CB -0.396 31.274 31.700 -0.049 0.000 0.783 245 G N -2.106 106.647 108.800 -0.078 0.000 2.509 245 G HA2 -0.227 3.733 3.960 0.001 0.000 0.218 245 G HA3 -0.227 3.733 3.960 0.001 0.000 0.218 245 G C 0.734 175.488 174.900 -0.243 0.000 1.124 245 G CA 0.447 45.440 45.100 -0.179 0.000 0.776 245 G HN 0.283 nan 8.290 nan 0.000 0.547 246 Y N -0.283 120.013 120.300 -0.007 0.000 2.457 246 Y HA 0.350 4.901 4.550 0.001 0.000 0.263 246 Y C 2.019 177.903 175.900 -0.026 0.000 1.164 246 Y CA -0.185 57.916 58.100 0.001 0.000 1.274 246 Y CB 0.504 38.977 38.460 0.022 0.000 1.097 246 Y HN 0.235 nan 8.280 nan 0.000 0.523 247 G N 0.894 109.736 108.800 0.070 0.000 2.136 247 G HA2 -0.280 3.681 3.960 0.001 0.000 0.242 247 G HA3 -0.280 3.681 3.960 0.001 0.000 0.242 247 G C -0.056 174.825 174.900 -0.033 0.000 0.989 247 G CA -0.022 45.084 45.100 0.009 0.000 0.682 247 G HN 0.294 nan 8.290 nan 0.000 0.522 248 I N 1.674 122.224 120.570 -0.032 0.000 2.359 248 I HA 0.362 4.533 4.170 0.001 0.000 0.294 248 I C 0.921 176.916 176.117 -0.203 0.000 0.987 248 I CA -1.081 60.141 61.300 -0.129 0.000 1.225 248 I CB 1.196 39.139 38.000 -0.095 0.000 1.366 248 I HN -0.045 nan 8.210 nan 0.000 0.466 249 M N 4.829 124.199 119.600 -0.382 0.000 2.269 249 M HA 0.159 4.640 4.480 0.001 0.000 0.350 249 M C -0.133 176.035 176.300 -0.219 0.000 1.429 249 M CA 0.723 55.797 55.300 -0.377 0.000 1.063 249 M CB -0.017 32.105 32.600 -0.796 0.000 1.841 249 M HN 0.495 nan 8.290 nan 0.000 0.455 250 S N 3.912 119.553 115.700 -0.099 0.000 2.570 250 S HA 0.839 5.310 4.470 0.001 0.000 0.286 250 S C -0.732 173.844 174.600 -0.040 0.000 1.099 250 S CA -0.789 57.372 58.200 -0.064 0.000 0.913 250 S CB 2.817 65.966 63.200 -0.086 0.000 1.085 250 S HN 0.738 nan 8.310 nan 0.000 0.480 251 I N 1.221 121.761 120.570 -0.050 0.000 2.913 251 I HA 0.540 4.711 4.170 0.001 0.000 0.302 251 I C -1.300 174.772 176.117 -0.076 0.000 1.246 251 I CA -0.761 60.505 61.300 -0.056 0.000 1.010 251 I CB 1.995 39.961 38.000 -0.057 0.000 1.259 251 I HN 0.611 nan 8.210 nan 0.000 0.434 252 R N 5.832 126.303 120.500 -0.048 0.000 2.562 252 R HA 0.801 5.141 4.340 0.001 0.000 0.298 252 R C -1.700 174.606 176.300 0.010 0.000 0.961 252 R CA -0.508 55.561 56.100 -0.051 0.000 0.881 252 R CB 1.865 32.141 30.300 -0.040 0.000 1.159 252 R HN 0.485 nan 8.270 nan 0.000 0.450 253 V N -0.170 119.734 119.914 -0.018 0.000 3.040 253 V HA 0.417 4.538 4.120 0.001 0.000 0.312 253 V C -0.802 175.280 176.094 -0.020 0.000 1.115 253 V CA -1.126 61.200 62.300 0.044 0.000 0.998 253 V CB 1.929 33.805 31.823 0.088 0.000 1.042 253 V HN 0.759 nan 8.190 nan 0.000 0.433 254 D N 2.183 122.566 120.400 -0.029 0.000 2.359 254 D HA 0.300 4.941 4.640 0.001 0.000 0.250 254 D C 1.336 177.599 176.300 -0.061 0.000 1.264 254 D CA 0.885 54.846 54.000 -0.065 0.000 0.911 254 D CB 1.165 41.918 40.800 -0.077 0.000 1.056 254 D HN 0.915 nan 8.370 nan 0.000 0.499 255 G N 3.817 112.573 108.800 -0.074 0.000 2.498 255 G HA2 -0.243 3.718 3.960 0.001 0.000 0.219 255 G HA3 -0.243 3.718 3.960 0.001 0.000 0.219 255 G C 1.279 176.134 174.900 -0.075 0.000 1.119 255 G CA 0.004 45.077 45.100 -0.045 0.000 0.766 255 G HN 0.444 nan 8.290 nan 0.000 0.552 256 N N 0.619 119.255 118.700 -0.107 0.000 2.461 256 N HA 0.011 4.752 4.740 0.001 0.000 0.188 256 N C -0.288 175.178 175.510 -0.074 0.000 1.134 256 N CA 0.334 53.328 53.050 -0.093 0.000 0.878 256 N CB 0.403 38.852 38.487 -0.062 0.000 0.972 256 N HN 0.197 nan 8.380 nan 0.000 0.456 257 D N 0.768 121.122 120.400 -0.078 0.000 2.472 257 D HA 0.071 4.712 4.640 0.001 0.000 0.234 257 D C 1.474 177.709 176.300 -0.108 0.000 1.088 257 D CA -0.445 53.496 54.000 -0.097 0.000 0.882 257 D CB 1.195 41.941 40.800 -0.089 0.000 1.037 257 D HN -0.122 nan 8.370 nan 0.000 0.520 258 V N 2.085 121.873 119.914 -0.210 0.000 2.469 258 V HA -0.183 3.937 4.120 0.001 0.000 0.251 258 V C 1.833 177.873 176.094 -0.090 0.000 1.064 258 V CA 1.127 63.303 62.300 -0.207 0.000 1.066 258 V CB -1.046 30.570 31.823 -0.346 0.000 0.667 258 V HN 0.285 nan 8.190 nan 0.000 0.461 259 F N 1.751 121.664 119.950 -0.061 0.000 2.163 259 F HA 0.251 4.779 4.527 0.001 0.000 0.297 259 F C 2.716 178.532 175.800 0.026 0.000 1.094 259 F CA 0.773 58.742 58.000 -0.052 0.000 1.290 259 F CB -1.394 37.496 39.000 -0.183 0.000 1.017 259 F HN 0.233 nan 8.300 nan 0.000 0.483 260 A N 0.028 122.907 122.820 0.098 0.000 1.877 260 A HA -0.115 4.206 4.320 0.001 0.000 0.216 260 A C 2.441 180.144 177.584 0.198 0.000 1.186 260 A CA 1.950 53.988 52.037 0.002 0.000 0.620 260 A CB -1.229 17.633 19.000 -0.231 0.000 0.822 260 A HN 0.155 nan 8.150 nan 0.000 0.443 261 V N -1.322 118.687 119.914 0.157 0.000 2.295 261 V HA -0.295 3.825 4.120 0.001 0.000 0.246 261 V C 2.351 178.573 176.094 0.213 0.000 1.049 261 V CA 2.200 64.622 62.300 0.204 0.000 1.024 261 V CB -1.038 30.895 31.823 0.182 0.000 0.648 261 V HN 0.720 nan 8.190 nan 0.000 0.447 262 Y N 1.792 122.156 120.300 0.107 0.000 2.097 262 Y HA -0.280 4.270 4.550 0.001 0.000 0.282 262 Y C 2.540 178.501 175.900 0.100 0.000 1.152 262 Y CA 2.275 60.431 58.100 0.092 0.000 1.136 262 Y CB -0.380 38.158 38.460 0.129 0.000 0.975 262 Y HN 0.285 nan 8.280 nan 0.000 0.498 263 N N 0.482 119.334 118.700 0.254 0.000 2.069 263 N HA -0.201 4.539 4.740 0.001 0.000 0.191 263 N C 1.953 177.475 175.510 0.021 0.000 1.031 263 N CA 1.735 54.882 53.050 0.161 0.000 0.852 263 N CB -0.901 37.791 38.487 0.341 0.000 1.018 263 N HN 0.553 nan 8.380 nan 0.000 0.423 264 A N -0.122 122.752 122.820 0.090 0.000 1.930 264 A HA -0.087 4.234 4.320 0.001 0.000 0.217 264 A C 2.309 179.846 177.584 -0.079 0.000 1.175 264 A CA 1.886 53.919 52.037 -0.007 0.000 0.627 264 A CB -0.913 18.122 19.000 0.058 0.000 0.815 264 A HN 0.328 nan 8.150 nan 0.000 0.443 265 T N -0.415 114.102 114.554 -0.063 0.000 2.812 265 T HA -0.086 4.265 4.350 0.001 0.000 0.264 265 T C 2.031 176.595 174.700 -0.226 0.000 1.042 265 T CA 1.665 63.706 62.100 -0.098 0.000 1.140 265 T CB -0.142 68.699 68.868 -0.044 0.000 0.870 265 T HN 0.488 nan 8.240 nan 0.000 0.445 266 K N 1.479 121.674 120.400 -0.340 0.000 2.032 266 K HA -0.130 4.190 4.320 0.001 0.000 0.209 266 K C 2.242 178.689 176.600 -0.254 0.000 1.048 266 K CA 1.539 57.615 56.287 -0.352 0.000 0.927 266 K CB -0.263 31.952 32.500 -0.476 0.000 0.712 266 K HN 0.183 nan 8.250 nan 0.000 0.441 267 E N -0.137 119.919 120.200 -0.239 0.000 2.072 267 E HA -0.029 4.322 4.350 0.001 0.000 0.191 267 E C 1.675 178.011 176.600 -0.439 0.000 0.985 267 E CA 1.442 57.687 56.400 -0.258 0.000 0.801 267 E CB -0.409 29.171 29.700 -0.200 0.000 0.750 267 E HN 0.341 nan 8.360 nan 0.000 0.452 268 A N 1.085 123.610 122.820 -0.492 0.000 1.902 268 A HA -0.187 4.134 4.320 0.001 0.000 0.217 268 A C 2.311 179.518 177.584 -0.629 0.000 1.181 268 A CA 1.666 53.209 52.037 -0.823 0.000 0.623 268 A CB -0.599 18.151 19.000 -0.416 0.000 0.818 268 A HN 0.208 nan 8.150 nan 0.000 0.443 269 R N -0.446 119.845 120.500 -0.348 0.000 2.073 269 R HA -0.156 4.185 4.340 0.001 0.000 0.234 269 R C 2.491 178.655 176.300 -0.227 0.000 1.134 269 R CA 1.724 57.684 56.100 -0.234 0.000 0.952 269 R CB -0.373 29.827 30.300 -0.168 0.000 0.850 269 R HN 0.590 nan 8.270 nan 0.000 0.433 270 R N 0.404 120.761 120.500 -0.238 0.000 2.083 270 R HA -0.144 4.197 4.340 0.001 0.000 0.237 270 R C 2.290 178.484 176.300 -0.176 0.000 1.137 270 R CA 1.790 57.784 56.100 -0.176 0.000 0.951 270 R CB -0.080 30.130 30.300 -0.150 0.000 0.851 270 R HN 0.234 nan 8.270 nan 0.000 0.434 271 R N -0.351 119.976 120.500 -0.289 0.000 2.075 271 R HA 0.036 4.376 4.340 0.001 0.000 0.226 271 R C 2.398 178.671 176.300 -0.044 0.000 1.114 271 R CA 0.941 56.927 56.100 -0.190 0.000 0.972 271 R CB -0.287 29.861 30.300 -0.252 0.000 0.869 271 R HN 0.238 nan 8.270 nan 0.000 0.437 272 A N 0.996 123.726 122.820 -0.151 0.000 1.892 272 A HA -0.162 4.158 4.320 0.001 0.000 0.218 272 A C 2.333 179.930 177.584 0.022 0.000 1.188 272 A CA 1.746 53.834 52.037 0.085 0.000 0.631 272 A CB -0.667 18.358 19.000 0.042 0.000 0.822 272 A HN 0.124 nan 8.150 nan 0.000 0.447 273 V N -0.667 119.224 119.914 -0.038 0.000 2.453 273 V HA -0.134 3.986 4.120 0.001 0.000 0.247 273 V C 2.929 179.010 176.094 -0.021 0.000 1.048 273 V CA 1.781 64.061 62.300 -0.034 0.000 1.049 273 V CB -0.933 30.860 31.823 -0.050 0.000 0.672 273 V HN 0.632 nan 8.190 nan 0.000 0.457 274 A N -0.256 122.553 122.820 -0.019 0.000 1.930 274 A HA -0.089 4.231 4.320 0.001 0.000 0.215 274 A C 2.024 179.613 177.584 0.009 0.000 1.176 274 A CA 1.289 53.321 52.037 -0.009 0.000 0.632 274 A CB -0.178 18.814 19.000 -0.014 0.000 0.819 274 A HN 0.598 nan 8.150 nan 0.000 0.445 275 E N -0.947 119.274 120.200 0.036 0.000 2.489 275 E HA 0.112 4.463 4.350 0.001 0.000 0.204 275 E C -0.623 176.001 176.600 0.040 0.000 1.006 275 E CA -0.206 56.222 56.400 0.047 0.000 0.936 275 E CB 0.031 29.783 29.700 0.087 0.000 1.002 275 E HN 0.652 nan 8.360 nan 0.000 0.488 276 N N 2.524 121.246 118.700 0.035 0.000 2.667 276 N HA -0.225 4.515 4.740 0.001 0.000 0.263 276 N C -1.030 174.505 175.510 0.041 0.000 1.038 276 N CA 0.646 53.709 53.050 0.023 0.000 0.749 276 N CB -0.737 37.745 38.487 -0.008 0.000 0.892 276 N HN 0.346 nan 8.380 nan 0.000 0.546 277 Q N -1.584 118.266 119.800 0.083 0.000 2.416 277 Q HA 0.675 5.015 4.340 0.001 0.000 0.281 277 Q C -3.249 172.792 176.000 0.069 0.000 1.067 277 Q CA -2.080 53.749 55.803 0.043 0.000 0.809 277 Q CB 2.883 31.611 28.738 -0.017 0.000 1.418 277 Q HN -0.131 nan 8.270 nan 0.000 0.411 278 P HA 0.240 nan 4.420 nan 0.000 0.274 278 P C -1.264 175.939 177.300 -0.161 0.000 1.231 278 P CA -0.012 63.076 63.100 -0.020 0.000 0.790 278 P CB 0.365 32.105 31.700 0.067 0.000 0.951 279 F N 0.907 120.817 119.950 -0.066 0.000 2.565 279 F HA 0.422 4.949 4.527 0.001 0.000 0.313 279 F C -0.126 175.667 175.800 -0.011 0.000 1.091 279 F CA -0.941 57.031 58.000 -0.046 0.000 0.915 279 F CB 1.827 40.782 39.000 -0.075 0.000 1.208 279 F HN 0.053 nan 8.300 nan 0.000 0.453 280 L N 4.948 126.226 121.223 0.091 0.000 2.305 280 L HA 0.655 4.996 4.340 0.001 0.000 0.284 280 L C -1.104 175.732 176.870 -0.056 0.000 1.013 280 L CA -0.348 54.501 54.840 0.015 0.000 0.819 280 L CB 0.713 42.689 42.059 -0.138 0.000 1.227 280 L HN 0.452 nan 8.230 nan 0.000 0.417 281 I N 4.490 124.964 120.570 -0.158 0.000 2.378 281 I HA 0.388 4.559 4.170 0.001 0.000 0.291 281 I C -0.253 175.559 176.117 -0.508 0.000 0.992 281 I CA -0.473 60.623 61.300 -0.340 0.000 1.154 281 I CB 1.733 39.447 38.000 -0.477 0.000 1.315 281 I HN 0.608 nan 8.210 nan 0.000 0.448 282 E N 5.702 125.683 120.200 -0.365 0.000 2.113 282 E HA 0.620 4.971 4.350 0.001 0.000 0.273 282 E C -1.016 175.394 176.600 -0.317 0.000 0.924 282 E CA -0.715 55.485 56.400 -0.333 0.000 0.764 282 E CB 1.429 31.018 29.700 -0.185 0.000 1.104 282 E HN 0.728 nan 8.360 nan 0.000 0.406 283 A N 6.071 128.671 122.820 -0.367 0.000 2.260 283 A HA 0.446 4.767 4.320 0.001 0.000 0.314 283 A C -0.349 177.176 177.584 -0.099 0.000 1.257 283 A CA -0.742 51.172 52.037 -0.205 0.000 0.871 283 A CB 0.530 19.465 19.000 -0.110 0.000 1.166 283 A HN 0.608 nan 8.150 nan 0.000 0.522 284 M N 3.342 122.887 119.600 -0.092 0.000 2.120 284 M HA 0.346 4.826 4.480 0.001 0.000 0.354 284 M C 0.529 176.732 176.300 -0.162 0.000 1.287 284 M CA 0.124 55.366 55.300 -0.097 0.000 1.103 284 M CB 0.106 32.651 32.600 -0.092 0.000 1.623 284 M HN 0.858 nan 8.290 nan 0.000 0.471 285 T N -0.028 114.436 114.554 -0.149 0.000 2.742 285 T HA 0.771 5.122 4.350 0.001 0.000 0.282 285 T C -0.960 173.594 174.700 -0.243 0.000 1.025 285 T CA -0.676 61.286 62.100 -0.230 0.000 1.020 285 T CB 1.326 70.161 68.868 -0.054 0.000 1.317 285 T HN 0.385 nan 8.240 nan 0.000 0.538 286 Y N -0.223 120.123 120.300 0.077 0.000 2.446 286 Y HA 0.657 5.207 4.550 0.001 0.000 0.338 286 Y C 0.967 176.933 175.900 0.110 0.000 1.055 286 Y CA -1.477 56.681 58.100 0.097 0.000 1.101 286 Y CB 1.289 39.797 38.460 0.079 0.000 1.221 286 Y HN 0.612 nan 8.280 nan 0.000 0.460 314 H N 3.595 122.756 119.070 0.152 0.000 3.038 314 H HA 0.323 4.879 4.556 0.001 0.000 0.362 314 H C -2.255 173.129 175.328 0.094 0.000 1.167 314 H CA -1.417 54.710 56.048 0.132 0.000 1.197 314 H CB 2.677 32.495 29.762 0.093 0.000 1.840 314 H HN 0.042 nan 8.280 nan 0.000 0.540 315 P HA -0.086 nan 4.420 nan 0.000 0.216 315 P C 1.636 179.004 177.300 0.113 0.000 1.150 315 P CA 0.960 64.023 63.100 -0.061 0.000 0.837 315 P CB 0.817 32.426 31.700 -0.151 0.000 0.786 316 I N 0.741 121.525 120.570 0.357 0.000 2.163 316 I HA -0.206 3.964 4.170 0.001 0.000 0.240 316 I C 2.759 179.036 176.117 0.266 0.000 1.081 316 I CA 2.050 63.527 61.300 0.295 0.000 1.353 316 I CB -0.810 37.333 38.000 0.239 0.000 1.054 316 I HN 0.067 nan 8.210 nan 0.000 0.407 317 S N 0.769 116.611 115.700 0.236 0.000 2.402 317 S HA -0.214 4.257 4.470 0.001 0.000 0.229 317 S C 2.136 176.751 174.600 0.025 0.000 1.021 317 S CA 0.863 59.103 58.200 0.066 0.000 0.974 317 S CB -0.479 62.764 63.200 0.071 0.000 0.800 317 S HN 0.352 nan 8.310 nan 0.000 0.484 318 R N 0.224 120.822 120.500 0.163 0.000 2.066 318 R HA 0.023 4.364 4.340 0.001 0.000 0.232 318 R C 2.350 178.723 176.300 0.122 0.000 1.131 318 R CA 1.399 57.611 56.100 0.188 0.000 0.955 318 R CB -0.479 29.894 30.300 0.122 0.000 0.851 318 R HN 0.452 nan 8.270 nan 0.000 0.432 319 L N 1.342 122.600 121.223 0.059 0.000 2.093 319 L HA -0.133 4.208 4.340 0.001 0.000 0.208 319 L C 2.414 179.281 176.870 -0.005 0.000 1.085 319 L CA 1.678 56.533 54.840 0.024 0.000 0.755 319 L CB -0.611 41.455 42.059 0.012 0.000 0.904 319 L HN 0.114 nan 8.230 nan 0.000 0.435 320 R N -1.494 118.964 120.500 -0.070 0.000 2.096 320 R HA -0.220 4.121 4.340 0.001 0.000 0.240 320 R C 2.343 178.546 176.300 -0.162 0.000 1.139 320 R CA 1.831 57.759 56.100 -0.286 0.000 0.952 320 R CB -0.402 29.802 30.300 -0.160 0.000 0.854 320 R HN 0.525 nan 8.270 nan 0.000 0.436 321 H N -1.034 118.065 119.070 0.049 0.000 2.352 321 H HA -0.196 4.360 4.556 0.001 0.000 0.299 321 H C 1.848 177.192 175.328 0.028 0.000 1.097 321 H CA 1.780 57.855 56.048 0.045 0.000 1.311 321 H CB -0.725 29.074 29.762 0.062 0.000 1.377 321 H HN 0.358 nan 8.280 nan 0.000 0.504 322 Y N 1.625 121.968 120.300 0.072 0.000 2.097 322 Y HA -0.221 4.329 4.550 0.001 0.000 0.282 322 Y C 2.589 178.459 175.900 -0.050 0.000 1.152 322 Y CA 1.271 59.384 58.100 0.023 0.000 1.136 322 Y CB -0.717 37.787 38.460 0.073 0.000 0.975 322 Y HN 0.005 nan 8.280 nan 0.000 0.498 323 L N -0.348 120.826 121.223 -0.081 0.000 2.021 323 L HA -0.320 4.021 4.340 0.001 0.000 0.215 323 L C 2.525 179.326 176.870 -0.115 0.000 1.074 323 L CA 1.847 56.629 54.840 -0.097 0.000 0.760 323 L CB -0.914 41.080 42.059 -0.108 0.000 0.889 323 L HN 0.331 nan 8.230 nan 0.000 0.433 324 L N -0.377 120.818 121.223 -0.046 0.000 2.042 324 L HA -0.217 4.124 4.340 0.001 0.000 0.210 324 L C 2.880 179.682 176.870 -0.114 0.000 1.076 324 L CA 1.657 56.492 54.840 -0.009 0.000 0.749 324 L CB -0.746 41.345 42.059 0.053 0.000 0.893 324 L HN 0.406 nan 8.230 nan 0.000 0.432 325 S N -1.027 114.555 115.700 -0.196 0.000 2.423 325 S HA -0.173 4.298 4.470 0.001 0.000 0.231 325 S C 1.885 176.256 174.600 -0.382 0.000 1.014 325 S CA 0.704 58.760 58.200 -0.240 0.000 0.965 325 S CB -0.204 62.862 63.200 -0.223 0.000 0.785 325 S HN 0.402 nan 8.310 nan 0.000 0.495 326 Q N 0.660 120.079 119.800 -0.635 0.000 2.432 326 Q HA 0.228 4.569 4.340 0.001 0.000 0.205 326 Q C 1.609 177.282 176.000 -0.544 0.000 0.945 326 Q CA 0.782 56.045 55.803 -0.899 0.000 0.924 326 Q CB -0.481 27.062 28.738 -1.991 0.000 1.016 326 Q HN 0.844 nan 8.270 nan 0.000 0.503 327 G N -0.202 108.460 108.800 -0.229 0.000 2.136 327 G HA2 -0.189 3.772 3.960 0.001 0.000 0.242 327 G HA3 -0.189 3.772 3.960 0.001 0.000 0.242 327 G C 0.128 175.174 174.900 0.244 0.000 0.989 327 G CA 0.291 45.398 45.100 0.011 0.000 0.682 327 G HN 0.299 nan 8.290 nan 0.000 0.522 328 W N -0.620 120.690 121.300 0.017 0.000 3.278 328 W HA 0.562 5.223 4.660 0.002 0.000 0.308 328 W C 1.028 177.687 176.519 0.233 0.000 1.253 328 W CA -1.016 56.374 57.345 0.076 0.000 1.759 328 W CB -0.177 29.302 29.460 0.032 0.000 1.093 328 W HN 0.342 nan 8.180 nan 0.000 0.648 329 W N 1.601 122.951 121.300 0.084 0.000 3.146 329 W HA 0.291 4.952 4.660 0.001 0.000 0.319 329 W C -1.484 175.029 176.519 -0.011 0.000 1.258 329 W CA -0.647 56.695 57.345 -0.005 0.000 1.189 329 W CB 1.719 31.111 29.460 -0.112 0.000 1.412 329 W HN -0.149 nan 8.180 nan 0.000 0.567 330 D N -0.180 120.042 120.400 -0.296 0.000 2.677 330 D HA 0.170 4.811 4.640 0.001 0.000 0.298 330 D C 0.446 176.558 176.300 -0.314 0.000 1.250 330 D CA -0.421 53.461 54.000 -0.198 0.000 0.888 330 D CB 0.747 41.467 40.800 -0.133 0.000 1.397 330 D HN 0.221 nan 8.370 nan 0.000 0.461 331 E N -0.333 119.779 120.200 -0.147 0.000 2.058 331 E HA -0.169 4.181 4.350 0.001 0.000 0.194 331 E C 1.432 177.940 176.600 -0.154 0.000 0.997 331 E CA 1.184 57.522 56.400 -0.105 0.000 0.801 331 E CB 0.060 29.735 29.700 -0.042 0.000 0.746 331 E HN 0.473 nan 8.360 nan 0.000 0.450 332 E N 0.623 120.721 120.200 -0.170 0.000 2.085 332 E HA -0.196 4.154 4.350 0.001 0.000 0.194 332 E C 2.117 178.577 176.600 -0.234 0.000 0.994 332 E CA 0.979 57.284 56.400 -0.158 0.000 0.801 332 E CB -0.195 29.431 29.700 -0.124 0.000 0.743 332 E HN 0.441 nan 8.360 nan 0.000 0.453 333 Q N 0.227 119.752 119.800 -0.458 0.000 2.119 333 Q HA -0.165 4.175 4.340 0.001 0.000 0.201 333 Q C 2.136 177.747 176.000 -0.648 0.000 0.972 333 Q CA 1.264 56.639 55.803 -0.712 0.000 0.847 333 Q CB -0.085 27.882 28.738 -1.285 0.000 0.903 333 Q HN 0.159 nan 8.270 nan 0.000 0.433 334 E N 1.594 121.445 120.200 -0.581 0.000 2.051 334 E HA -0.190 4.161 4.350 0.001 0.000 0.192 334 E C 1.587 178.312 176.600 0.209 0.000 0.991 334 E CA 1.471 57.963 56.400 0.154 0.000 0.799 334 E CB 0.119 29.976 29.700 0.262 0.000 0.748 334 E HN 0.159 nan 8.360 nan 0.000 0.449 335 K N -0.056 120.375 120.400 0.051 0.000 2.002 335 K HA -0.107 4.214 4.320 0.001 0.000 0.209 335 K C 2.254 178.889 176.600 0.059 0.000 1.048 335 K CA 1.314 57.629 56.287 0.046 0.000 0.930 335 K CB -0.360 32.140 32.500 -0.000 0.000 0.714 335 K HN 0.226 nan 8.250 nan 0.000 0.438 336 A N 1.274 124.120 122.820 0.043 0.000 1.940 336 A HA -0.210 4.110 4.320 0.001 0.000 0.219 336 A C 1.924 179.624 177.584 0.193 0.000 1.176 336 A CA 1.345 53.428 52.037 0.078 0.000 0.631 336 A CB -0.905 18.123 19.000 0.047 0.000 0.814 336 A HN 0.684 nan 8.150 nan 0.000 0.446 337 W N 0.439 121.795 121.300 0.094 0.000 2.443 337 W HA -0.109 4.552 4.660 0.001 0.000 0.296 337 W C 2.207 178.814 176.519 0.145 0.000 1.202 337 W CA 1.133 58.597 57.345 0.198 0.000 1.312 337 W CB -0.198 29.540 29.460 0.463 0.000 1.120 337 W HN 0.306 nan 8.180 nan 0.000 0.536 338 R N 0.673 121.183 120.500 0.016 0.000 2.103 338 R HA -0.243 4.098 4.340 0.001 0.000 0.242 338 R C 2.338 178.530 176.300 -0.181 0.000 1.142 338 R CA 2.324 58.343 56.100 -0.135 0.000 0.960 338 R CB -0.563 29.735 30.300 -0.003 0.000 0.858 338 R HN 0.100 nan 8.270 nan 0.000 0.439 339 K N 0.890 121.233 120.400 -0.094 0.000 2.026 339 K HA -0.259 4.062 4.320 0.001 0.000 0.208 339 K C 2.229 178.752 176.600 -0.128 0.000 1.048 339 K CA 1.894 58.129 56.287 -0.087 0.000 0.929 339 K CB -0.040 32.439 32.500 -0.034 0.000 0.713 339 K HN 0.130 nan 8.250 nan 0.000 0.439 340 Q N 0.415 120.135 119.800 -0.133 0.000 2.119 340 Q HA -0.142 4.198 4.340 0.001 0.000 0.201 340 Q C 1.794 177.613 176.000 -0.301 0.000 0.972 340 Q CA 2.107 57.827 55.803 -0.139 0.000 0.847 340 Q CB -0.053 28.688 28.738 0.005 0.000 0.903 340 Q HN 0.461 nan 8.270 nan 0.000 0.433 341 S N -0.279 115.061 115.700 -0.600 0.000 2.395 341 S HA -0.061 4.409 4.470 0.001 0.000 0.225 341 S C 1.981 176.374 174.600 -0.345 0.000 1.027 341 S CA 0.459 58.258 58.200 -0.668 0.000 0.965 341 S CB -0.321 62.173 63.200 -1.176 0.000 0.812 341 S HN 0.346 nan 8.310 nan 0.000 0.482 342 R N 1.298 121.628 120.500 -0.284 0.000 2.083 342 R HA -0.000 4.340 4.340 0.001 0.000 0.237 342 R C 2.697 178.919 176.300 -0.129 0.000 1.137 342 R CA 1.455 57.449 56.100 -0.178 0.000 0.951 342 R CB -0.227 29.985 30.300 -0.146 0.000 0.851 342 R HN 0.417 nan 8.270 nan 0.000 0.434 343 R N 0.221 120.650 120.500 -0.118 0.000 2.081 343 R HA -0.090 4.251 4.340 0.001 0.000 0.235 343 R C 2.383 178.648 176.300 -0.058 0.000 1.131 343 R CA 1.540 57.595 56.100 -0.074 0.000 0.960 343 R CB -0.047 30.218 30.300 -0.057 0.000 0.856 343 R HN 0.163 nan 8.270 nan 0.000 0.436 344 K N 0.033 120.387 120.400 -0.076 0.000 2.032 344 K HA -0.140 4.181 4.320 0.001 0.000 0.209 344 K C 2.040 178.625 176.600 -0.025 0.000 1.048 344 K CA 1.572 57.832 56.287 -0.045 0.000 0.927 344 K CB -0.202 32.268 32.500 -0.050 0.000 0.712 344 K HN 0.066 nan 8.250 nan 0.000 0.441 345 V N 1.432 121.317 119.914 -0.049 0.000 2.358 345 V HA -0.236 3.885 4.120 0.001 0.000 0.246 345 V C 2.359 178.472 176.094 0.032 0.000 1.047 345 V CA 1.392 63.684 62.300 -0.013 0.000 1.035 345 V CB -0.331 31.457 31.823 -0.058 0.000 0.658 345 V HN 0.318 nan 8.190 nan 0.000 0.452 346 M N -0.491 119.107 119.600 -0.003 0.000 2.175 346 M HA -0.107 4.374 4.480 0.001 0.000 0.264 346 M C 2.142 178.491 176.300 0.082 0.000 1.063 346 M CA 1.413 56.735 55.300 0.037 0.000 1.119 346 M CB -1.130 31.457 32.600 -0.021 0.000 1.377 346 M HN 0.450 nan 8.290 nan 0.000 0.415 347 E N 0.230 120.451 120.200 0.035 0.000 2.077 347 E HA -0.147 4.204 4.350 0.001 0.000 0.193 347 E C 2.077 178.694 176.600 0.028 0.000 0.989 347 E CA 1.397 57.812 56.400 0.024 0.000 0.800 347 E CB -0.135 29.567 29.700 0.003 0.000 0.746 347 E HN 0.500 nan 8.360 nan 0.000 0.452 348 A N 0.961 123.808 122.820 0.045 0.000 1.898 348 A HA -0.179 4.141 4.320 0.001 0.000 0.216 348 A C 1.985 179.598 177.584 0.049 0.000 1.181 348 A CA 1.063 53.124 52.037 0.041 0.000 0.620 348 A CB -0.713 18.326 19.000 0.064 0.000 0.819 348 A HN 0.336 nan 8.150 nan 0.000 0.442 349 F N 1.077 121.003 119.950 -0.040 0.000 2.102 349 F HA -0.168 4.360 4.527 0.001 0.000 0.298 349 F C 2.200 177.918 175.800 -0.137 0.000 1.105 349 F CA 2.299 60.269 58.000 -0.050 0.000 1.239 349 F CB -0.248 38.740 39.000 -0.020 0.000 0.991 349 F HN 0.364 nan 8.300 nan 0.000 0.474 350 E N -0.517 119.674 120.200 -0.015 0.000 2.107 350 E HA -0.202 4.148 4.350 0.001 0.000 0.191 350 E C 2.158 178.631 176.600 -0.213 0.000 0.982 350 E CA 1.015 57.335 56.400 -0.134 0.000 0.809 350 E CB -0.226 29.485 29.700 0.019 0.000 0.756 350 E HN 0.457 nan 8.360 nan 0.000 0.459 351 Q N 0.300 120.010 119.800 -0.150 0.000 2.124 351 Q HA -0.092 4.248 4.340 0.001 0.000 0.202 351 Q C 2.191 178.051 176.000 -0.234 0.000 0.977 351 Q CA 1.313 57.024 55.803 -0.153 0.000 0.850 351 Q CB -0.324 28.359 28.738 -0.092 0.000 0.901 351 Q HN 0.263 nan 8.270 nan 0.000 0.429 352 A N 1.289 123.919 122.820 -0.316 0.000 1.902 352 A HA -0.184 4.137 4.320 0.001 0.000 0.217 352 A C 1.969 179.122 177.584 -0.718 0.000 1.181 352 A CA 1.329 53.113 52.037 -0.422 0.000 0.623 352 A CB -0.377 18.409 19.000 -0.357 0.000 0.818 352 A HN 0.351 nan 8.150 nan 0.000 0.443 353 E N -0.648 118.978 120.200 -0.955 0.000 2.204 353 E HA -0.143 4.208 4.350 0.001 0.000 0.194 353 E C 2.074 178.411 176.600 -0.438 0.000 0.989 353 E CA 0.843 56.707 56.400 -0.894 0.000 0.824 353 E CB -0.087 29.140 29.700 -0.789 0.000 0.756 353 E HN 0.553 nan 8.360 nan 0.000 0.477 354 R N 0.703 121.011 120.500 -0.320 0.000 2.254 354 R HA 0.083 4.424 4.340 0.001 0.000 0.195 354 R C 0.439 176.653 176.300 -0.144 0.000 0.957 354 R CA 0.088 56.076 56.100 -0.187 0.000 1.024 354 R CB 0.220 30.435 30.300 -0.142 0.000 0.952 354 R HN -0.098 nan 8.270 nan 0.000 0.484 355 K N 2.275 122.575 120.400 -0.166 0.000 2.382 355 K HA 0.065 4.386 4.320 0.001 0.000 0.275 355 K C -2.144 174.391 176.600 -0.108 0.000 1.009 355 K CA -1.308 54.908 56.287 -0.118 0.000 0.970 355 K CB 0.289 32.722 32.500 -0.111 0.000 0.934 355 K HN -0.075 nan 8.250 nan 0.000 0.479 356 P HA 0.009 nan 4.420 nan 0.000 0.272 356 P C -0.854 176.361 177.300 -0.141 0.000 1.240 356 P CA -0.175 62.872 63.100 -0.089 0.000 0.791 356 P CB 0.610 32.286 31.700 -0.039 0.000 0.978 357 K N 0.965 121.196 120.400 -0.283 0.000 2.102 357 K HA 0.427 4.748 4.320 0.001 0.000 0.244 357 K C -2.170 174.355 176.600 -0.125 0.000 1.021 357 K CA -2.221 53.850 56.287 -0.359 0.000 0.913 357 K CB -1.008 30.926 32.500 -0.943 0.000 1.062 357 K HN 0.302 nan 8.250 nan 0.000 0.485 358 P HA 0.024 nan 4.420 nan 0.000 0.272 358 P C -0.183 177.255 177.300 0.231 0.000 1.240 358 P CA -0.435 62.728 63.100 0.104 0.000 0.791 358 P CB 0.365 32.127 31.700 0.104 0.000 0.978 359 N N 1.860 120.671 118.700 0.184 0.000 2.454 359 N HA -0.016 4.725 4.740 0.001 0.000 0.260 359 N C -1.543 174.088 175.510 0.202 0.000 1.218 359 N CA -1.122 52.045 53.050 0.195 0.000 0.904 359 N CB -0.007 38.556 38.487 0.126 0.000 1.065 359 N HN 0.171 nan 8.380 nan 0.000 0.462 360 P HA -0.068 nan 4.420 nan 0.000 0.221 360 P C 0.723 178.106 177.300 0.138 0.000 1.145 360 P CA 0.802 63.951 63.100 0.083 0.000 0.795 360 P CB 0.297 31.956 31.700 -0.069 0.000 0.775 361 N N -0.438 118.369 118.700 0.177 0.000 2.192 361 N HA -0.123 4.617 4.740 0.001 0.000 0.188 361 N C 1.464 177.131 175.510 0.261 0.000 1.013 361 N CA 0.964 54.168 53.050 0.257 0.000 0.863 361 N CB -0.784 37.794 38.487 0.151 0.000 0.990 361 N HN 0.256 nan 8.380 nan 0.000 0.430 362 L N 0.881 122.200 121.223 0.159 0.000 2.551 362 L HA -0.059 4.281 4.340 0.001 0.000 0.228 362 L C 1.833 178.735 176.870 0.055 0.000 1.153 362 L CA 0.129 55.038 54.840 0.115 0.000 0.851 362 L CB -0.420 41.697 42.059 0.097 0.000 0.959 362 L HN 0.186 nan 8.230 nan 0.000 0.451 363 L N -3.429 117.780 121.223 -0.023 0.000 2.275 363 L HA -0.041 4.300 4.340 0.001 0.000 0.215 363 L C 1.730 178.389 176.870 -0.352 0.000 1.119 363 L CA 1.714 56.405 54.840 -0.247 0.000 0.790 363 L CB -0.708 41.104 42.059 -0.412 0.000 0.919 363 L HN -0.050 nan 8.230 nan 0.000 0.443 364 F N -0.028 119.936 119.950 0.024 0.000 2.678 364 F HA 0.302 4.830 4.527 0.001 0.000 0.291 364 F C 1.729 177.551 175.800 0.038 0.000 1.123 364 F CA 0.109 58.126 58.000 0.028 0.000 1.395 364 F CB -0.431 38.584 39.000 0.026 0.000 1.121 364 F HN 0.156 nan 8.300 nan 0.000 0.592 365 S N -0.463 115.352 115.700 0.192 0.000 2.632 365 S HA 0.211 4.682 4.470 0.001 0.000 0.267 365 S C 0.310 174.962 174.600 0.087 0.000 1.276 365 S CA -0.427 57.855 58.200 0.136 0.000 0.998 365 S CB 1.079 64.347 63.200 0.113 0.000 0.953 365 S HN 0.354 nan 8.310 nan 0.000 0.547 366 D N -0.935 119.513 120.400 0.081 0.000 3.046 366 D HA -0.153 4.488 4.640 0.001 0.000 0.210 366 D C 1.028 177.333 176.300 0.007 0.000 1.124 366 D CA 1.017 55.046 54.000 0.049 0.000 0.986 366 D CB -2.035 38.786 40.800 0.034 0.000 1.118 366 D HN 0.346 nan 8.370 nan 0.000 0.416 367 V N -0.832 119.085 119.914 0.005 0.000 2.255 367 V HA -0.197 3.924 4.120 0.001 0.000 0.247 367 V C 1.312 177.216 176.094 -0.317 0.000 1.051 367 V CA 1.826 64.050 62.300 -0.127 0.000 1.018 367 V CB -0.362 31.428 31.823 -0.055 0.000 0.641 367 V HN 0.229 nan 8.190 nan 0.000 0.445 368 Y N -1.449 118.875 120.300 0.040 0.000 2.631 368 Y HA 0.328 4.878 4.550 0.001 0.000 0.328 368 Y C 1.458 177.379 175.900 0.035 0.000 1.118 368 Y CA -0.536 57.584 58.100 0.034 0.000 1.206 368 Y CB 0.875 39.354 38.460 0.032 0.000 1.337 368 Y HN -0.158 nan 8.280 nan 0.000 0.515 369 Q N 0.483 120.402 119.800 0.199 0.000 2.020 369 Q HA -0.137 4.204 4.340 0.001 0.000 0.202 369 Q C 0.385 176.453 176.000 0.114 0.000 0.982 369 Q CA 1.448 57.323 55.803 0.120 0.000 0.838 369 Q CB -0.002 28.793 28.738 0.094 0.000 0.899 369 Q HN 0.736 nan 8.270 nan 0.000 0.423 370 E N 0.297 120.567 120.200 0.117 0.000 2.312 370 E HA 0.130 4.481 4.350 0.001 0.000 0.259 370 E C -0.798 175.872 176.600 0.116 0.000 1.122 370 E CA -0.354 56.096 56.400 0.084 0.000 0.922 370 E CB 0.771 30.498 29.700 0.045 0.000 1.109 370 E HN 0.240 nan 8.360 nan 0.000 0.442 371 M N 1.708 121.359 119.600 0.084 0.000 2.129 371 M HA 0.313 4.793 4.480 0.001 0.000 0.348 371 M C -2.332 173.991 176.300 0.039 0.000 1.116 371 M CA -2.010 53.350 55.300 0.100 0.000 1.022 371 M CB 1.574 34.230 32.600 0.093 0.000 1.599 371 M HN 0.262 nan 8.290 nan 0.000 0.449 372 P HA 0.085 nan 4.420 nan 0.000 0.267 372 P C -0.112 177.176 177.300 -0.020 0.000 1.200 372 P CA 0.041 63.108 63.100 -0.054 0.000 0.772 372 P CB 0.717 32.352 31.700 -0.108 0.000 0.855 373 A N 2.878 125.678 122.820 -0.034 0.000 1.927 373 A HA -0.271 4.049 4.320 0.001 0.000 0.220 373 A C 1.918 179.487 177.584 -0.024 0.000 1.185 373 A CA 1.568 53.589 52.037 -0.028 0.000 0.639 373 A CB -0.950 18.033 19.000 -0.030 0.000 0.820 373 A HN 0.571 nan 8.150 nan 0.000 0.451 374 Q N -1.357 118.434 119.800 -0.016 0.000 2.291 374 Q HA -0.079 4.262 4.340 0.001 0.000 0.205 374 Q C 1.964 177.972 176.000 0.013 0.000 0.970 374 Q CA 0.994 56.795 55.803 -0.004 0.000 0.876 374 Q CB -0.320 28.420 28.738 0.004 0.000 0.935 374 Q HN 0.599 nan 8.270 nan 0.000 0.455 375 L N 0.604 121.849 121.223 0.036 0.000 2.131 375 L HA -0.046 4.295 4.340 0.001 0.000 0.206 375 L C 2.445 179.294 176.870 -0.035 0.000 1.087 375 L CA 1.477 56.366 54.840 0.081 0.000 0.767 375 L CB -0.379 41.784 42.059 0.173 0.000 0.917 375 L HN 0.001 nan 8.230 nan 0.000 0.441 376 R N -0.378 120.087 120.500 -0.059 0.000 2.081 376 R HA -0.204 4.136 4.340 0.001 0.000 0.235 376 R C 2.410 178.607 176.300 -0.172 0.000 1.131 376 R CA 1.692 57.715 56.100 -0.129 0.000 0.960 376 R CB -0.203 30.055 30.300 -0.070 0.000 0.856 376 R HN 0.284 nan 8.270 nan 0.000 0.436 377 K N 0.252 120.587 120.400 -0.108 0.000 2.063 377 K HA -0.231 4.089 4.320 0.001 0.000 0.208 377 K C 2.096 178.617 176.600 -0.131 0.000 1.048 377 K CA 2.010 58.239 56.287 -0.096 0.000 0.928 377 K CB 0.006 32.476 32.500 -0.050 0.000 0.713 377 K HN 0.345 nan 8.250 nan 0.000 0.442 378 Q N 0.085 119.807 119.800 -0.129 0.000 2.124 378 Q HA -0.228 4.112 4.340 0.001 0.000 0.202 378 Q C 2.214 177.944 176.000 -0.449 0.000 0.977 378 Q CA 1.657 57.386 55.803 -0.123 0.000 0.850 378 Q CB -0.042 28.749 28.738 0.089 0.000 0.901 378 Q HN 0.414 nan 8.270 nan 0.000 0.429 379 Q N 1.047 120.262 119.800 -0.975 0.000 2.050 379 Q HA -0.237 4.103 4.340 0.001 0.000 0.202 379 Q C 1.542 177.223 176.000 -0.531 0.000 0.980 379 Q CA 1.591 56.555 55.803 -1.398 0.000 0.840 379 Q CB 0.114 28.166 28.738 -1.142 0.000 0.898 379 Q HN 0.408 nan 8.270 nan 0.000 0.424 380 E N 0.097 120.107 120.200 -0.318 0.000 2.110 380 E HA -0.167 4.184 4.350 0.001 0.000 0.193 380 E C 2.121 178.659 176.600 -0.103 0.000 0.988 380 E CA 1.327 57.629 56.400 -0.162 0.000 0.804 380 E CB -0.045 29.587 29.700 -0.112 0.000 0.745 380 E HN 0.461 nan 8.360 nan 0.000 0.458 381 S N 0.877 116.517 115.700 -0.100 0.000 2.402 381 S HA -0.146 4.325 4.470 0.001 0.000 0.229 381 S C 2.050 176.658 174.600 0.014 0.000 1.021 381 S CA 0.694 58.878 58.200 -0.027 0.000 0.974 381 S CB -0.210 62.979 63.200 -0.018 0.000 0.800 381 S HN 0.197 nan 8.310 nan 0.000 0.484 382 L N 2.209 123.425 121.223 -0.012 0.000 2.017 382 L HA 0.190 4.530 4.340 0.001 0.000 0.208 382 L C 2.746 179.638 176.870 0.036 0.000 1.073 382 L CA 1.816 56.687 54.840 0.051 0.000 0.745 382 L CB -1.399 40.750 42.059 0.150 0.000 0.894 382 L HN 0.363 nan 8.230 nan 0.000 0.432 383 A N -0.497 122.314 122.820 -0.014 0.000 1.908 383 A HA -0.262 4.059 4.320 0.001 0.000 0.218 383 A C 2.492 180.075 177.584 -0.003 0.000 1.181 383 A CA 1.997 54.023 52.037 -0.018 0.000 0.627 383 A CB -0.619 18.358 19.000 -0.039 0.000 0.818 383 A HN 0.488 nan 8.150 nan 0.000 0.445 384 R N -1.906 118.601 120.500 0.012 0.000 2.073 384 R HA -0.180 4.161 4.340 0.001 0.000 0.234 384 R C 2.272 178.613 176.300 0.069 0.000 1.134 384 R CA 1.788 57.905 56.100 0.029 0.000 0.952 384 R CB -0.493 29.829 30.300 0.036 0.000 0.850 384 R HN 0.791 nan 8.270 nan 0.000 0.433 385 H N 0.473 119.561 119.070 0.030 0.000 2.319 385 H HA -0.107 4.450 4.556 0.001 0.000 0.297 385 H C 1.761 177.137 175.328 0.079 0.000 1.097 385 H CA 1.936 58.045 56.048 0.102 0.000 1.285 385 H CB -0.191 29.587 29.762 0.028 0.000 1.368 385 H HN 0.109 nan 8.280 nan 0.000 0.495 386 L N -0.076 121.113 121.223 -0.057 0.000 2.275 386 L HA -0.135 4.206 4.340 0.001 0.000 0.215 386 L C 2.314 179.124 176.870 -0.100 0.000 1.119 386 L CA 0.513 55.268 54.840 -0.142 0.000 0.790 386 L CB -0.262 41.714 42.059 -0.138 0.000 0.919 386 L HN 0.337 nan 8.230 nan 0.000 0.443 387 Q N -0.410 119.341 119.800 -0.081 0.000 2.079 387 Q HA -0.111 4.230 4.340 0.001 0.000 0.200 387 Q C 2.248 178.163 176.000 -0.142 0.000 0.974 387 Q CA 1.805 57.556 55.803 -0.086 0.000 0.840 387 Q CB -0.449 28.251 28.738 -0.063 0.000 0.898 387 Q HN 0.432 nan 8.270 nan 0.000 0.430 388 T N -0.486 113.940 114.554 -0.214 0.000 2.852 388 T HA -0.042 4.309 4.350 0.001 0.000 0.256 388 T C 0.858 175.242 174.700 -0.527 0.000 1.038 388 T CA 0.922 62.765 62.100 -0.429 0.000 1.141 388 T CB -0.158 68.340 68.868 -0.617 0.000 0.869 388 T HN 0.243 nan 8.240 nan 0.000 0.439 389 Y N 0.742 120.941 120.300 -0.168 0.000 2.555 389 Y HA 0.446 4.997 4.550 0.001 0.000 0.259 389 Y C 2.158 178.127 175.900 0.115 0.000 1.179 389 Y CA -0.959 57.140 58.100 -0.003 0.000 1.230 389 Y CB -0.258 38.166 38.460 -0.061 0.000 1.146 389 Y HN 0.210 nan 8.280 nan 0.000 0.526 390 G N 0.938 109.780 108.800 0.070 0.000 2.462 390 G HA2 -0.306 3.655 3.960 0.001 0.000 0.220 390 G HA3 -0.306 3.655 3.960 0.001 0.000 0.220 390 G C 1.489 176.464 174.900 0.124 0.000 1.121 390 G CA 1.151 46.317 45.100 0.110 0.000 0.758 390 G HN 0.642 nan 8.290 nan 0.000 0.559 391 E N -0.152 120.012 120.200 -0.059 0.000 2.333 391 E HA -0.173 4.177 4.350 0.001 0.000 0.198 391 E C 1.367 177.850 176.600 -0.194 0.000 1.007 391 E CA 0.952 57.245 56.400 -0.178 0.000 0.845 391 E CB -0.371 29.133 29.700 -0.326 0.000 0.766 391 E HN 0.523 nan 8.360 nan 0.000 0.507 392 H N -0.952 118.195 119.070 0.129 0.000 2.551 392 H HA 0.174 4.730 4.556 0.001 0.000 0.271 392 H C -0.445 174.680 175.328 -0.339 0.000 0.984 392 H CA 0.166 56.170 56.048 -0.073 0.000 1.164 392 H CB -0.033 29.660 29.762 -0.115 0.000 1.437 392 H HN 0.181 nan 8.280 nan 0.000 0.550 393 Y N 1.081 121.450 120.300 0.116 0.000 2.509 393 Y HA 0.295 4.846 4.550 0.001 0.000 0.341 393 Y C -1.755 174.184 175.900 0.065 0.000 1.038 393 Y CA -3.007 55.139 58.100 0.076 0.000 1.089 393 Y CB 1.240 39.724 38.460 0.040 0.000 1.241 393 Y HN -0.099 nan 8.280 nan 0.000 0.468 394 P HA 0.111 nan 4.420 nan 0.000 0.225 394 P C 0.401 177.877 177.300 0.293 0.000 1.768 394 P CA 0.445 63.725 63.100 0.300 0.000 0.943 394 P CB -0.213 31.765 31.700 0.464 0.000 1.936 395 L N 0.659 121.968 121.223 0.145 0.000 2.275 395 L HA -0.138 4.203 4.340 0.001 0.000 0.215 395 L C 1.905 178.851 176.870 0.127 0.000 1.119 395 L CA 1.294 56.204 54.840 0.116 0.000 0.790 395 L CB -0.473 41.621 42.059 0.058 0.000 0.919 395 L HN 0.177 nan 8.230 nan 0.000 0.443 396 D N -1.865 118.504 120.400 -0.052 0.000 2.317 396 D HA -0.170 4.471 4.640 0.001 0.000 0.211 396 D C 1.476 177.681 176.300 -0.158 0.000 0.966 396 D CA 0.971 54.876 54.000 -0.158 0.000 0.876 396 D CB -0.411 40.237 40.800 -0.254 0.000 0.927 396 D HN 0.445 nan 8.370 nan 0.000 0.519 397 H N -1.404 117.784 119.070 0.197 0.000 2.551 397 H HA 0.243 4.800 4.556 0.001 0.000 0.266 397 H C -0.126 175.164 175.328 -0.064 0.000 0.964 397 H CA -0.126 55.954 56.048 0.054 0.000 1.180 397 H CB 0.054 29.826 29.762 0.017 0.000 1.408 397 H HN 0.010 nan 8.280 nan 0.000 0.563 398 F N 1.042 121.058 119.950 0.110 0.000 2.425 398 F HA 0.174 4.702 4.527 0.001 0.000 0.331 398 F C 0.546 176.376 175.800 0.050 0.000 1.085 398 F CA -1.603 56.448 58.000 0.084 0.000 1.028 398 F CB 0.883 39.936 39.000 0.089 0.000 1.177 398 F HN -0.040 nan 8.300 nan 0.000 0.487 399 D N 2.256 122.771 120.400 0.191 0.000 2.419 399 D HA 0.341 4.982 4.640 0.001 0.000 0.236 399 D C 0.328 176.704 176.300 0.127 0.000 1.165 399 D CA 1.004 55.077 54.000 0.122 0.000 0.882 399 D CB 0.587 41.439 40.800 0.088 0.000 1.201 399 D HN 0.845 nan 8.370 nan 0.000 0.443 400 K N 0.000 120.448 120.400 0.080 0.000 2.780 400 K HA 0.000 4.321 4.320 0.001 0.000 0.191 400 K CA 0.000 56.323 56.287 0.060 0.000 0.838 400 K CB 0.000 32.531 32.500 0.052 0.000 1.064 400 K HN 0.000 nan 8.250 nan 0.000 0.543