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 2bev_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 YRIGHHSTSD DSSAYRXXXX DATA SEQUENCE XNYWDKQDHP 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 0.000 176.528 176.600 -0.120 0.000 0.988 6 K CA 0.000 56.284 56.287 -0.006 0.000 0.838 6 K CB 0.000 32.478 32.500 -0.037 0.000 1.064 7 P HA 0.195 nan 4.420 nan 0.000 0.271 7 P C 0.139 177.263 177.300 -0.293 0.000 1.218 7 P CA -0.214 62.551 63.100 -0.558 0.000 0.780 7 P CB 0.653 31.964 31.700 -0.649 0.000 0.901 8 Q N 0.656 120.206 119.800 -0.417 0.000 2.217 8 Q HA 0.211 4.552 4.340 0.001 0.000 0.217 8 Q C -0.161 175.679 176.000 -0.266 0.000 0.844 8 Q CA -0.102 55.511 55.803 -0.316 0.000 0.957 8 Q CB 0.033 28.587 28.738 -0.306 0.000 1.127 8 Q HN 0.464 nan 8.270 nan 0.000 0.503 9 F N 2.636 122.553 119.950 -0.054 0.000 2.529 9 F HA 0.088 4.616 4.527 0.001 0.000 0.365 9 F C -0.795 174.981 175.800 -0.041 0.000 1.102 9 F CA -1.418 56.560 58.000 -0.036 0.000 1.271 9 F CB 0.087 39.066 39.000 -0.036 0.000 1.120 9 F HN -0.028 nan 8.300 nan 0.000 0.579 10 P HA -0.067 nan 4.420 nan 0.000 0.220 10 P C 1.570 178.904 177.300 0.056 0.000 1.148 10 P CA 1.187 64.326 63.100 0.065 0.000 0.803 10 P CB 0.005 31.733 31.700 0.047 0.000 0.782 11 G N -0.926 107.918 108.800 0.073 0.000 2.650 11 G HA2 0.295 4.255 3.960 0.001 0.000 0.214 11 G HA3 0.295 4.255 3.960 0.001 0.000 0.214 11 G C 0.487 175.389 174.900 0.003 0.000 1.136 11 G CA 0.659 45.773 45.100 0.023 0.000 0.789 11 G HN 0.612 nan 8.290 nan 0.000 0.536 12 A N -1.073 121.758 122.820 0.018 0.000 2.612 12 A HA 0.700 5.021 4.320 0.001 0.000 0.293 12 A C -0.808 176.774 177.584 -0.004 0.000 1.075 12 A CA -0.314 51.718 52.037 -0.008 0.000 0.680 12 A CB 1.200 20.180 19.000 -0.033 0.000 1.279 12 A HN 0.386 nan 8.150 nan 0.000 0.411 13 S N 0.050 115.736 115.700 -0.024 0.000 2.474 13 S HA 0.784 5.255 4.470 0.001 0.000 0.321 13 S C -0.337 174.233 174.600 -0.050 0.000 1.080 13 S CA 0.419 58.598 58.200 -0.035 0.000 1.106 13 S CB 0.351 63.532 63.200 -0.032 0.000 0.984 13 S HN 2.330 nan 8.310 nan 0.000 0.464 14 A N 4.100 126.876 122.820 -0.074 0.000 2.566 14 A HA 0.697 5.017 4.320 0.001 0.000 0.290 14 A C -1.290 176.210 177.584 -0.140 0.000 1.071 14 A CA -0.827 51.157 52.037 -0.088 0.000 0.658 14 A CB 0.826 19.777 19.000 -0.081 0.000 1.285 14 A HN 0.609 nan 8.150 nan 0.000 0.427 15 E N -0.069 120.062 120.200 -0.114 0.000 2.280 15 E HA 0.568 4.919 4.350 0.001 0.000 0.261 15 E C -0.938 175.574 176.600 -0.146 0.000 1.088 15 E CA -0.209 56.116 56.400 -0.125 0.000 0.915 15 E CB 0.467 30.148 29.700 -0.032 0.000 1.141 15 E HN 0.412 nan 8.360 nan 0.000 0.433 16 F N 0.672 120.637 119.950 0.026 0.000 2.406 16 F HA 0.306 4.834 4.527 0.001 0.000 0.327 16 F C 0.797 176.598 175.800 0.002 0.000 1.153 16 F CA -0.184 57.830 58.000 0.023 0.000 1.218 16 F CB 0.426 39.443 39.000 0.028 0.000 1.215 16 F HN 0.205 nan 8.300 nan 0.000 0.570 17 I N 1.539 122.242 120.570 0.221 0.000 2.647 17 I HA 0.259 4.430 4.170 0.001 0.000 0.295 17 I C -0.439 175.718 176.117 0.067 0.000 1.078 17 I CA -0.648 60.712 61.300 0.101 0.000 1.048 17 I CB 1.808 39.834 38.000 0.042 0.000 1.239 17 I HN 0.683 nan 8.210 nan 0.000 0.421 18 D N 5.377 125.796 120.400 0.031 0.000 2.368 18 D HA 0.168 4.809 4.640 0.001 0.000 0.218 18 D C -0.347 175.946 176.300 -0.011 0.000 1.112 18 D CA 0.039 54.039 54.000 -0.000 0.000 0.834 18 D CB 0.227 41.022 40.800 -0.008 0.000 0.953 18 D HN 0.285 nan 8.370 nan 0.000 0.505 19 K N 0.296 120.690 120.400 -0.011 0.000 2.422 19 K HA 0.397 4.718 4.320 0.001 0.000 0.251 19 K C -1.110 175.464 176.600 -0.043 0.000 0.933 19 K CA -0.970 55.305 56.287 -0.020 0.000 0.798 19 K CB 2.910 35.404 32.500 -0.009 0.000 1.238 19 K HN 0.005 nan 8.250 nan 0.000 0.428 20 L N 3.054 124.246 121.223 -0.051 0.000 2.315 20 L HA 0.234 4.574 4.340 0.001 0.000 0.283 20 L C -0.980 175.830 176.870 -0.100 0.000 1.089 20 L CA 0.314 55.089 54.840 -0.107 0.000 0.833 20 L CB 0.234 42.246 42.059 -0.079 0.000 1.170 20 L HN 0.632 nan 8.230 nan 0.000 0.442 21 E N 5.106 125.200 120.200 -0.176 0.000 2.281 21 E HA 0.254 4.604 4.350 0.001 0.000 0.266 21 E C -1.407 175.084 176.600 -0.180 0.000 0.893 21 E CA -0.547 55.800 56.400 -0.088 0.000 0.798 21 E CB 1.608 31.285 29.700 -0.038 0.000 1.245 21 E HN 0.367 nan 8.360 nan 0.000 0.410 22 F N 2.375 122.323 119.950 -0.003 0.000 2.429 22 F HA 0.182 4.710 4.527 0.001 0.000 0.348 22 F C 0.847 176.643 175.800 -0.007 0.000 1.109 22 F CA -0.548 57.448 58.000 -0.007 0.000 1.232 22 F CB 0.556 39.551 39.000 -0.008 0.000 1.157 22 F HN 0.282 nan 8.300 nan 0.000 0.564 23 I N 3.645 124.310 120.570 0.158 0.000 2.396 23 I HA 0.089 4.260 4.170 0.001 0.000 0.289 23 I C -0.016 176.161 176.117 0.100 0.000 1.056 23 I CA -0.432 60.921 61.300 0.090 0.000 1.365 23 I CB 0.376 38.404 38.000 0.046 0.000 1.407 23 I HN 0.511 nan 8.210 nan 0.000 0.509 24 Q N 7.482 127.325 119.800 0.072 0.000 2.243 24 Q HA 0.451 4.792 4.340 0.001 0.000 0.252 24 Q C -2.091 173.929 176.000 0.033 0.000 0.909 24 Q CA -1.718 54.116 55.803 0.051 0.000 0.922 24 Q CB 0.899 29.662 28.738 0.041 0.000 1.215 24 Q HN 0.408 nan 8.270 nan 0.000 0.427 25 P HA 0.104 nan 4.420 nan 0.000 0.271 25 P C -0.666 176.646 177.300 0.021 0.000 1.218 25 P CA -0.265 62.846 63.100 0.020 0.000 0.780 25 P CB 0.612 32.323 31.700 0.019 0.000 0.901 26 N N 1.960 120.671 118.700 0.019 0.000 2.719 26 N HA 0.108 4.848 4.740 0.001 0.000 0.243 26 N C 0.775 176.300 175.510 0.025 0.000 1.104 26 N CA -0.186 52.877 53.050 0.021 0.000 0.981 26 N CB 1.065 39.563 38.487 0.018 0.000 1.290 26 N HN 0.131 nan 8.380 nan 0.000 0.513 27 V N 1.108 121.040 119.914 0.030 0.000 2.795 27 V HA -0.024 4.097 4.120 0.001 0.000 0.243 27 V C 2.151 178.270 176.094 0.042 0.000 1.069 27 V CA 0.449 62.774 62.300 0.041 0.000 1.089 27 V CB 0.066 31.919 31.823 0.050 0.000 0.756 27 V HN 0.467 nan 8.190 nan 0.000 0.471 28 I N 1.252 121.843 120.570 0.034 0.000 2.226 28 I HA -0.086 4.084 4.170 0.001 0.000 0.245 28 I C 1.320 177.457 176.117 0.033 0.000 1.100 28 I CA 1.448 62.767 61.300 0.033 0.000 1.374 28 I CB -1.235 36.780 38.000 0.025 0.000 1.057 28 I HN 0.435 nan 8.210 nan 0.000 0.413 29 S N 1.018 116.736 115.700 0.030 0.000 2.790 29 S HA 0.633 5.103 4.470 0.001 0.000 0.202 29 S C 0.464 175.082 174.600 0.030 0.000 1.383 29 S CA -0.654 57.564 58.200 0.030 0.000 1.026 29 S CB 0.463 63.678 63.200 0.026 0.000 1.253 29 S HN 0.334 nan 8.310 nan 0.000 0.489 30 G N 1.498 110.319 108.800 0.035 0.000 2.516 30 G HA2 0.521 4.481 3.960 0.001 0.000 0.276 30 G HA3 0.521 4.481 3.960 0.001 0.000 0.276 30 G C 0.036 174.953 174.900 0.029 0.000 1.390 30 G CA -1.157 43.962 45.100 0.031 0.000 1.050 30 G HN 0.666 nan 8.290 nan 0.000 0.519 31 I N 2.596 123.180 120.570 0.023 0.000 2.618 31 I HA 0.099 4.270 4.170 0.001 0.000 0.284 31 I C -1.358 174.781 176.117 0.037 0.000 1.146 31 I CA -1.124 60.190 61.300 0.022 0.000 1.425 31 I CB 1.078 39.084 38.000 0.010 0.000 1.383 31 I HN 0.280 nan 8.210 nan 0.000 0.562 32 P HA 0.190 nan 4.420 nan 0.000 0.272 32 P C -0.642 176.707 177.300 0.082 0.000 1.240 32 P CA -0.126 63.011 63.100 0.063 0.000 0.791 32 P CB 0.824 32.562 31.700 0.065 0.000 0.978 33 I N 1.526 122.155 120.570 0.097 0.000 2.297 33 I HA 0.136 4.307 4.170 0.001 0.000 0.291 33 I C 0.329 176.543 176.117 0.161 0.000 1.033 33 I CA -0.953 60.416 61.300 0.115 0.000 1.253 33 I CB 0.190 38.250 38.000 0.100 0.000 1.396 33 I HN 0.309 nan 8.210 nan 0.000 0.476 34 Y N 8.181 128.503 120.300 0.037 0.000 2.442 34 Y HA 0.319 4.869 4.550 0.001 0.000 0.330 34 Y C -0.080 175.853 175.900 0.056 0.000 1.129 34 Y CA -0.050 58.075 58.100 0.042 0.000 1.365 34 Y CB 0.378 38.859 38.460 0.035 0.000 1.233 34 Y HN 0.507 nan 8.280 nan 0.000 0.529 35 R N 4.102 124.373 120.500 -0.382 0.000 2.744 35 R HA 0.596 4.937 4.340 0.001 0.000 0.279 35 R C -0.887 175.107 176.300 -0.510 0.000 0.977 35 R CA -0.605 55.268 56.100 -0.378 0.000 0.906 35 R CB 1.870 32.102 30.300 -0.114 0.000 1.197 35 R HN 0.690 nan 8.270 nan 0.000 0.463 36 V N 2.423 122.132 119.914 -0.342 0.000 3.090 36 V HA 0.187 4.308 4.120 0.001 0.000 0.237 36 V C 0.393 176.453 176.094 -0.056 0.000 1.209 36 V CA 0.434 62.614 62.300 -0.200 0.000 1.209 36 V CB 0.555 32.302 31.823 -0.126 0.000 0.971 36 V HN 0.710 nan 8.190 nan 0.000 0.477 37 M N 0.900 120.495 119.600 -0.008 0.000 2.535 37 M HA 0.687 5.167 4.480 0.001 0.000 0.314 37 M C -0.917 175.401 176.300 0.029 0.000 1.153 37 M CA -0.825 54.502 55.300 0.044 0.000 0.924 37 M CB 1.972 34.645 32.600 0.122 0.000 1.710 37 M HN 0.203 nan 8.290 nan 0.000 0.451 38 D N 2.019 122.440 120.400 0.034 0.000 2.398 38 D HA 0.218 4.858 4.640 0.001 0.000 0.264 38 D C 0.448 176.769 176.300 0.035 0.000 1.263 38 D CA -0.341 53.674 54.000 0.025 0.000 1.037 38 D CB 0.570 41.377 40.800 0.012 0.000 1.101 38 D HN 0.762 nan 8.370 nan 0.000 0.551 39 R N -1.460 119.052 120.500 0.021 0.000 2.280 39 R HA -0.001 4.340 4.340 0.001 0.000 0.207 39 R C 1.216 177.524 176.300 0.012 0.000 1.043 39 R CA 0.665 56.782 56.100 0.028 0.000 1.006 39 R CB -0.022 30.278 30.300 0.000 0.000 0.885 39 R HN 0.366 nan 8.270 nan 0.000 0.467 40 Q N -0.466 119.305 119.800 -0.049 0.000 2.280 40 Q HA 0.139 4.479 4.340 0.001 0.000 0.202 40 Q C 0.738 176.717 176.000 -0.035 0.000 0.903 40 Q CA 0.540 56.236 55.803 -0.178 0.000 0.948 40 Q CB 1.115 29.741 28.738 -0.186 0.000 1.058 40 Q HN 0.483 nan 8.270 nan 0.000 0.493 41 G N 1.265 110.127 108.800 0.103 0.000 2.160 41 G HA2 -0.231 3.730 3.960 0.001 0.000 0.251 41 G HA3 -0.231 3.730 3.960 0.001 0.000 0.251 41 G C -0.005 175.025 174.900 0.217 0.000 1.008 41 G CA 0.039 45.266 45.100 0.212 0.000 0.724 41 G HN 0.222 nan 8.290 nan 0.000 0.514 42 Q N 0.001 119.869 119.800 0.113 0.000 2.256 42 Q HA 0.463 4.804 4.340 0.001 0.000 0.254 42 Q C 0.799 176.853 176.000 0.089 0.000 0.916 42 Q CA -0.748 55.109 55.803 0.090 0.000 0.932 42 Q CB 1.375 30.130 28.738 0.028 0.000 1.207 42 Q HN 0.304 nan 8.270 nan 0.000 0.426 43 I N 3.708 124.332 120.570 0.090 0.000 2.533 43 I HA -0.042 4.128 4.170 0.001 0.000 0.284 43 I C 1.601 177.727 176.117 0.016 0.000 1.109 43 I CA 0.310 61.630 61.300 0.035 0.000 1.412 43 I CB 0.150 38.150 38.000 0.001 0.000 1.396 43 I HN 0.662 nan 8.210 nan 0.000 0.543 44 I N 4.852 125.424 120.570 0.004 0.000 2.400 44 I HA -0.094 4.076 4.170 0.001 0.000 0.248 44 I C 0.837 176.961 176.117 0.012 0.000 1.109 44 I CA 0.919 62.222 61.300 0.006 0.000 1.425 44 I CB -0.024 37.976 38.000 0.000 0.000 1.094 44 I HN 0.573 nan 8.210 nan 0.000 0.425 45 N N 0.199 118.905 118.700 0.010 0.000 2.577 45 N HA 0.218 4.959 4.740 0.001 0.000 0.275 45 N C -2.140 173.381 175.510 0.018 0.000 1.091 45 N CA -2.036 51.029 53.050 0.025 0.000 0.843 45 N CB 1.552 40.067 38.487 0.046 0.000 1.295 45 N HN -0.245 nan 8.380 nan 0.000 0.530 46 P HA -0.182 nan 4.420 nan 0.000 0.217 46 P C 1.183 178.511 177.300 0.046 0.000 1.151 46 P CA 1.460 64.581 63.100 0.036 0.000 0.849 46 P CB 0.243 31.979 31.700 0.059 0.000 0.787 47 S N -1.341 114.390 115.700 0.051 0.000 2.507 47 S HA -0.111 4.359 4.470 0.001 0.000 0.235 47 S C 1.498 176.132 174.600 0.056 0.000 0.988 47 S CA 0.921 59.157 58.200 0.059 0.000 0.944 47 S CB -0.729 62.504 63.200 0.054 0.000 0.762 47 S HN 0.132 nan 8.310 nan 0.000 0.526 48 E N 1.015 121.242 120.200 0.045 0.000 2.481 48 E HA 0.174 4.525 4.350 0.001 0.000 0.198 48 E C -0.365 176.220 176.600 -0.024 0.000 1.027 48 E CA -0.046 56.397 56.400 0.071 0.000 0.900 48 E CB -0.092 29.698 29.700 0.149 0.000 0.993 48 E HN 0.538 nan 8.360 nan 0.000 0.482 49 D N 2.438 122.749 120.400 -0.148 0.000 2.371 49 D HA 0.014 4.655 4.640 0.001 0.000 0.256 49 D C -1.458 174.591 176.300 -0.418 0.000 1.193 49 D CA -1.800 51.952 54.000 -0.414 0.000 0.881 49 D CB 1.424 41.833 40.800 -0.651 0.000 1.143 49 D HN -0.086 nan 8.370 nan 0.000 0.473 50 P HA -0.048 nan 4.420 nan 0.000 0.241 50 P C -0.311 176.912 177.300 -0.128 0.000 1.191 50 P CA 0.088 63.100 63.100 -0.147 0.000 0.771 50 P CB 0.019 31.685 31.700 -0.057 0.000 0.929 51 H N -0.619 118.353 119.070 -0.162 0.000 2.506 51 H HA -0.135 4.421 4.556 0.001 0.000 0.323 51 H C 0.223 175.537 175.328 -0.022 0.000 1.076 51 H CA 0.207 56.216 56.048 -0.066 0.000 1.108 51 H CB -2.208 27.554 29.762 -0.001 0.000 1.569 51 H HN 0.305 nan 8.280 nan 0.000 0.399 52 L N 2.083 123.281 121.223 -0.040 0.000 2.456 52 L HA 0.111 4.452 4.340 0.001 0.000 0.272 52 L C -1.071 175.892 176.870 0.156 0.000 1.189 52 L CA -1.509 53.334 54.840 0.004 0.000 0.846 52 L CB 0.266 42.272 42.059 -0.089 0.000 1.111 52 L HN 0.097 nan 8.230 nan 0.000 0.475 53 P HA 0.032 nan 4.420 nan 0.000 0.272 53 P C 0.155 177.394 177.300 -0.102 0.000 1.223 53 P CA -0.476 62.647 63.100 0.037 0.000 0.784 53 P CB 0.864 32.562 31.700 -0.004 0.000 0.923 54 K N 1.553 121.670 120.400 -0.472 0.000 2.059 54 K HA -0.266 4.054 4.320 0.001 0.000 0.212 54 K C 1.894 178.222 176.600 -0.453 0.000 1.050 54 K CA 2.183 57.843 56.287 -1.044 0.000 0.927 54 K CB -0.210 31.493 32.500 -1.329 0.000 0.714 54 K HN 0.514 nan 8.250 nan 0.000 0.447 55 E N 0.355 120.391 120.200 -0.274 0.000 2.110 55 E HA -0.251 4.100 4.350 0.001 0.000 0.193 55 E C 1.976 178.533 176.600 -0.073 0.000 0.988 55 E CA 1.437 57.745 56.400 -0.152 0.000 0.804 55 E CB 0.049 29.685 29.700 -0.106 0.000 0.745 55 E HN 0.258 nan 8.360 nan 0.000 0.458 56 K N -0.131 120.252 120.400 -0.028 0.000 2.057 56 K HA -0.093 4.228 4.320 0.001 0.000 0.206 56 K C 2.010 178.668 176.600 0.097 0.000 1.050 56 K CA 1.214 57.536 56.287 0.058 0.000 0.935 56 K CB 0.093 32.636 32.500 0.072 0.000 0.715 56 K HN 0.009 nan 8.250 nan 0.000 0.439 57 V N 1.610 121.594 119.914 0.117 0.000 2.407 57 V HA -0.239 3.882 4.120 0.001 0.000 0.248 57 V C 2.227 178.394 176.094 0.121 0.000 1.055 57 V CA 1.535 63.965 62.300 0.217 0.000 1.049 57 V CB -0.407 31.726 31.823 0.516 0.000 0.662 57 V HN 0.316 nan 8.190 nan 0.000 0.455 58 L N -0.110 121.124 121.223 0.017 0.000 2.083 58 L HA -0.222 4.119 4.340 0.001 0.000 0.209 58 L C 2.590 179.404 176.870 -0.094 0.000 1.083 58 L CA 1.931 56.714 54.840 -0.094 0.000 0.752 58 L CB -0.594 41.378 42.059 -0.144 0.000 0.899 58 L HN 0.322 nan 8.230 nan 0.000 0.433 59 K N 0.627 121.008 120.400 -0.031 0.000 2.097 59 K HA -0.169 4.151 4.320 0.001 0.000 0.206 59 K C 2.142 178.808 176.600 0.110 0.000 1.049 59 K CA 1.140 57.427 56.287 0.000 0.000 0.933 59 K CB -0.045 32.462 32.500 0.012 0.000 0.717 59 K HN 0.214 nan 8.250 nan 0.000 0.442 60 L N -0.075 121.247 121.223 0.165 0.000 2.012 60 L HA -0.223 4.118 4.340 0.001 0.000 0.210 60 L C 2.513 179.428 176.870 0.075 0.000 1.073 60 L CA 1.514 56.441 54.840 0.145 0.000 0.748 60 L CB -0.635 41.463 42.059 0.065 0.000 0.891 60 L HN 0.272 nan 8.230 nan 0.000 0.431 61 Y N 0.917 121.153 120.300 -0.106 0.000 2.163 61 Y HA -0.216 4.335 4.550 0.001 0.000 0.288 61 Y C 2.572 178.378 175.900 -0.156 0.000 1.136 61 Y CA 1.506 59.497 58.100 -0.182 0.000 1.147 61 Y CB -0.090 38.154 38.460 -0.361 0.000 0.987 61 Y HN -0.025 nan 8.280 nan 0.000 0.509 62 K N -0.492 119.735 120.400 -0.288 0.000 2.097 62 K HA -0.134 4.186 4.320 0.001 0.000 0.206 62 K C 2.266 178.884 176.600 0.031 0.000 1.049 62 K CA 1.470 57.561 56.287 -0.327 0.000 0.933 62 K CB -0.223 31.880 32.500 -0.661 0.000 0.717 62 K HN 0.209 nan 8.250 nan 0.000 0.442 63 S N 1.185 116.902 115.700 0.028 0.000 2.359 63 S HA -0.124 4.346 4.470 0.001 0.000 0.224 63 S C 1.945 176.590 174.600 0.074 0.000 1.035 63 S CA 1.314 59.580 58.200 0.111 0.000 1.018 63 S CB -0.117 63.202 63.200 0.198 0.000 0.876 63 S HN 0.254 nan 8.310 nan 0.000 0.448 64 M N 1.151 120.751 119.600 -0.001 0.000 2.117 64 M HA -0.111 4.369 4.480 0.001 0.000 0.262 64 M C 2.578 178.854 176.300 -0.039 0.000 1.065 64 M CA 1.797 57.082 55.300 -0.025 0.000 1.114 64 M CB -1.270 31.293 32.600 -0.060 0.000 1.361 64 M HN 0.526 nan 8.290 nan 0.000 0.408 65 T N -0.735 113.751 114.554 -0.113 0.000 2.904 65 T HA -0.073 4.278 4.350 0.001 0.000 0.267 65 T C 1.698 176.417 174.700 0.031 0.000 1.059 65 T CA 0.656 62.723 62.100 -0.055 0.000 1.137 65 T CB -0.497 68.332 68.868 -0.065 0.000 0.879 65 T HN 0.201 nan 8.240 nan 0.000 0.467 66 L N 0.708 122.012 121.223 0.136 0.000 2.056 66 L HA 0.209 4.550 4.340 0.001 0.000 0.207 66 L C 2.263 179.137 176.870 0.007 0.000 1.078 66 L CA 1.293 56.175 54.840 0.071 0.000 0.749 66 L CB -1.087 41.093 42.059 0.201 0.000 0.901 66 L HN 0.290 nan 8.230 nan 0.000 0.433 67 L N -0.056 121.178 121.223 0.018 0.000 2.046 67 L HA -0.238 4.103 4.340 0.001 0.000 0.208 67 L C 2.336 179.223 176.870 0.029 0.000 1.077 67 L CA 1.954 56.784 54.840 -0.017 0.000 0.747 67 L CB -1.131 40.937 42.059 0.015 0.000 0.896 67 L HN 0.506 nan 8.230 nan 0.000 0.432 68 N N -1.309 117.429 118.700 0.063 0.000 2.120 68 N HA -0.196 4.545 4.740 0.001 0.000 0.188 68 N C 1.561 177.122 175.510 0.086 0.000 1.024 68 N CA 1.962 55.090 53.050 0.131 0.000 0.852 68 N CB 0.039 38.578 38.487 0.086 0.000 1.003 68 N HN 0.452 nan 8.380 nan 0.000 0.424 69 T N 1.325 115.875 114.554 -0.006 0.000 2.746 69 T HA -0.129 4.221 4.350 0.001 0.000 0.267 69 T C 1.920 176.595 174.700 -0.041 0.000 1.039 69 T CA 1.176 63.244 62.100 -0.054 0.000 1.142 69 T CB -0.111 68.680 68.868 -0.128 0.000 0.866 69 T HN 0.300 nan 8.240 nan 0.000 0.444 70 M N 0.888 120.466 119.600 -0.037 0.000 2.132 70 M HA -0.126 4.355 4.480 0.001 0.000 0.263 70 M C 1.733 178.018 176.300 -0.025 0.000 1.065 70 M CA 1.702 56.974 55.300 -0.047 0.000 1.122 70 M CB -0.143 32.403 32.600 -0.089 0.000 1.365 70 M HN -0.002 nan 8.290 nan 0.000 0.411 71 D N 0.313 120.757 120.400 0.073 0.000 2.104 71 D HA -0.168 4.473 4.640 0.001 0.000 0.194 71 D C 2.042 178.435 176.300 0.155 0.000 0.994 71 D CA 1.410 55.522 54.000 0.185 0.000 0.830 71 D CB -0.231 40.673 40.800 0.173 0.000 0.959 71 D HN 0.412 nan 8.370 nan 0.000 0.452 72 R N -0.052 120.548 120.500 0.167 0.000 2.073 72 R HA -0.022 4.319 4.340 0.001 0.000 0.234 72 R C 2.586 178.906 176.300 0.034 0.000 1.134 72 R CA 0.750 56.935 56.100 0.142 0.000 0.952 72 R CB -0.254 30.079 30.300 0.056 0.000 0.850 72 R HN 0.245 nan 8.270 nan 0.000 0.433 73 I N 0.708 121.232 120.570 -0.076 0.000 2.202 73 I HA -0.281 3.889 4.170 0.001 0.000 0.242 73 I C 2.175 178.165 176.117 -0.211 0.000 1.091 73 I CA 1.314 62.496 61.300 -0.197 0.000 1.368 73 I CB -0.172 37.664 38.000 -0.273 0.000 1.058 73 I HN 0.155 nan 8.210 nan 0.000 0.410 74 L N -0.849 120.208 121.223 -0.278 0.000 2.156 74 L HA -0.221 4.119 4.340 0.001 0.000 0.208 74 L C 2.621 179.191 176.870 -0.500 0.000 1.095 74 L CA 1.103 55.657 54.840 -0.477 0.000 0.770 74 L CB -0.631 40.817 42.059 -1.017 0.000 0.914 74 L HN 0.255 nan 8.230 nan 0.000 0.439 75 Y N 1.390 121.440 120.300 -0.417 0.000 2.145 75 Y HA -0.339 4.212 4.550 0.001 0.000 0.286 75 Y C 2.623 178.480 175.900 -0.071 0.000 1.145 75 Y CA 2.140 60.177 58.100 -0.105 0.000 1.148 75 Y CB -0.014 38.489 38.460 0.072 0.000 0.981 75 Y HN 0.167 nan 8.280 nan 0.000 0.507 76 E N -0.264 119.952 120.200 0.026 0.000 2.085 76 E HA -0.210 4.140 4.350 0.001 0.000 0.194 76 E C 2.476 179.022 176.600 -0.090 0.000 0.994 76 E CA 1.647 58.025 56.400 -0.036 0.000 0.801 76 E CB -0.702 28.991 29.700 -0.012 0.000 0.743 76 E HN 0.361 nan 8.360 nan 0.000 0.453 77 S N -0.657 115.001 115.700 -0.069 0.000 2.370 77 S HA -0.224 4.246 4.470 0.001 0.000 0.226 77 S C 1.929 176.492 174.600 -0.063 0.000 1.033 77 S CA 1.543 59.770 58.200 0.045 0.000 1.011 77 S CB -0.361 62.989 63.200 0.249 0.000 0.852 77 S HN 0.360 nan 8.310 nan 0.000 0.457 78 Q N 0.933 120.632 119.800 -0.169 0.000 2.050 78 Q HA -0.083 4.258 4.340 0.001 0.000 0.202 78 Q C 2.236 178.116 176.000 -0.200 0.000 0.980 78 Q CA 1.276 56.963 55.803 -0.194 0.000 0.840 78 Q CB -0.366 28.226 28.738 -0.245 0.000 0.898 78 Q HN 0.446 nan 8.270 nan 0.000 0.424 79 R N 0.384 120.713 120.500 -0.286 0.000 2.139 79 R HA -0.145 4.195 4.340 0.001 0.000 0.243 79 R C 2.025 178.264 176.300 -0.102 0.000 1.145 79 R CA 1.278 57.251 56.100 -0.212 0.000 0.976 79 R CB -0.319 29.857 30.300 -0.206 0.000 0.866 79 R HN 0.519 nan 8.270 nan 0.000 0.449 80 Q N -0.896 118.862 119.800 -0.070 0.000 2.425 80 Q HA 0.102 4.442 4.340 0.001 0.000 0.204 80 Q C 0.693 176.682 176.000 -0.018 0.000 0.933 80 Q CA 0.543 56.331 55.803 -0.025 0.000 0.939 80 Q CB 0.629 29.373 28.738 0.009 0.000 1.044 80 Q HN 0.563 nan 8.270 nan 0.000 0.513 81 G N 1.373 110.150 108.800 -0.038 0.000 2.132 81 G HA2 -0.301 3.659 3.960 0.001 0.000 0.234 81 G HA3 -0.301 3.659 3.960 0.001 0.000 0.234 81 G C 0.736 175.618 174.900 -0.029 0.000 0.989 81 G CA 0.342 45.423 45.100 -0.032 0.000 0.676 81 G HN 0.295 nan 8.290 nan 0.000 0.522 82 R N -0.309 120.179 120.500 -0.020 0.000 2.127 82 R HA 0.300 4.640 4.340 0.001 0.000 0.217 82 R C 1.684 177.885 176.300 -0.165 0.000 1.074 82 R CA 1.356 57.458 56.100 0.003 0.000 0.991 82 R CB 0.055 30.436 30.300 0.135 0.000 0.895 82 R HN 0.752 nan 8.270 nan 0.000 0.450 83 I N -2.551 117.871 120.570 -0.248 0.000 2.797 83 I HA 0.292 4.463 4.170 0.001 0.000 0.307 83 I C 1.045 177.086 176.117 -0.128 0.000 1.033 83 I CA -0.736 60.370 61.300 -0.323 0.000 1.071 83 I CB 2.175 39.901 38.000 -0.456 0.000 1.255 83 I HN -0.152 nan 8.210 nan 0.000 0.445 84 S N 2.772 118.433 115.700 -0.064 0.000 2.496 84 S HA 0.201 4.672 4.470 0.001 0.000 0.224 84 S C 0.034 174.714 174.600 0.133 0.000 0.996 84 S CA 0.200 58.411 58.200 0.018 0.000 0.927 84 S CB -0.275 62.933 63.200 0.015 0.000 0.774 84 S HN 0.729 nan 8.310 nan 0.000 0.524 85 F N -0.422 119.497 119.950 -0.052 0.000 2.725 85 F HA 0.634 5.162 4.527 0.001 0.000 0.309 85 F C -1.911 173.942 175.800 0.088 0.000 1.132 85 F CA -1.348 56.643 58.000 -0.015 0.000 0.957 85 F CB 0.942 39.918 39.000 -0.041 0.000 1.286 85 F HN 0.032 nan 8.300 nan 0.000 0.440 86 Y N 4.197 123.941 120.300 -0.927 0.000 2.624 86 Y HA 0.764 5.315 4.550 0.001 0.000 0.334 86 Y C -1.783 173.603 175.900 -0.857 0.000 1.155 86 Y CA -1.377 56.330 58.100 -0.656 0.000 1.046 86 Y CB 2.092 40.390 38.460 -0.270 0.000 1.316 86 Y HN 0.646 nan 8.280 nan 0.000 0.457 87 M N 4.215 123.084 119.600 -1.217 0.000 2.267 87 M HA 0.370 4.851 4.480 0.001 0.000 0.289 87 M C -0.601 175.217 176.300 -0.804 0.000 1.043 87 M CA -0.846 53.968 55.300 -0.809 0.000 0.928 87 M CB 2.285 34.514 32.600 -0.620 0.000 1.613 87 M HN 0.764 nan 8.290 nan 0.000 0.450 88 T N -1.739 112.524 114.554 -0.486 0.000 2.847 88 T HA 0.406 4.756 4.350 0.001 0.000 0.279 88 T C 0.418 174.869 174.700 -0.415 0.000 0.984 88 T CA -0.727 61.053 62.100 -0.533 0.000 0.988 88 T CB 0.949 69.183 68.868 -1.057 0.000 1.040 88 T HN 0.663 nan 8.240 nan 0.000 0.528 89 N N -0.233 118.234 118.700 -0.387 0.000 2.235 89 N HA 0.095 4.836 4.740 0.001 0.000 0.231 89 N C -0.902 174.571 175.510 -0.062 0.000 1.177 89 N CA -0.132 52.846 53.050 -0.120 0.000 0.874 89 N CB 0.183 38.695 38.487 0.041 0.000 1.097 89 N HN 0.545 nan 8.380 nan 0.000 0.518 90 Y N 1.100 121.395 120.300 -0.009 0.000 2.721 90 Y HA 0.186 4.737 4.550 0.001 0.000 0.329 90 Y C 1.843 177.710 175.900 -0.054 0.000 1.211 90 Y CA 0.497 58.599 58.100 0.004 0.000 1.512 90 Y CB -0.125 38.346 38.460 0.018 0.000 1.249 90 Y HN 0.313 nan 8.280 nan 0.000 0.549 91 G N 2.286 111.088 108.800 0.004 0.000 2.234 91 G HA2 -0.271 3.689 3.960 0.001 0.000 0.235 91 G HA3 -0.271 3.689 3.960 0.001 0.000 0.235 91 G C 0.736 175.518 174.900 -0.197 0.000 0.997 91 G CA 0.224 45.185 45.100 -0.233 0.000 0.623 91 G HN 0.609 nan 8.290 nan 0.000 0.514 92 E N 0.120 120.223 120.200 -0.161 0.000 2.548 92 E HA 0.254 4.605 4.350 0.001 0.000 0.206 92 E C 1.453 177.754 176.600 -0.500 0.000 1.005 92 E CA 0.126 56.394 56.400 -0.220 0.000 0.951 92 E CB 0.284 29.915 29.700 -0.115 0.000 1.035 92 E HN 0.534 nan 8.360 nan 0.000 0.470 93 E N 0.713 120.686 120.200 -0.378 0.000 2.204 93 E HA -0.113 4.238 4.350 0.001 0.000 0.194 93 E C 2.081 178.523 176.600 -0.265 0.000 0.989 93 E CA 1.168 57.327 56.400 -0.401 0.000 0.824 93 E CB -0.224 29.411 29.700 -0.108 0.000 0.756 93 E HN 0.318 nan 8.360 nan 0.000 0.477 94 G N 0.594 109.298 108.800 -0.160 0.000 2.408 94 G HA2 -0.285 3.675 3.960 0.001 0.000 0.217 94 G HA3 -0.285 3.675 3.960 0.001 0.000 0.217 94 G C 1.777 176.658 174.900 -0.031 0.000 1.150 94 G CA 1.435 46.489 45.100 -0.078 0.000 0.776 94 G HN 0.441 nan 8.290 nan 0.000 0.542 95 T N -1.377 113.168 114.554 -0.015 0.000 2.788 95 T HA -0.150 4.200 4.350 0.001 0.000 0.268 95 T C 2.110 176.854 174.700 0.072 0.000 1.044 95 T CA 1.640 63.824 62.100 0.141 0.000 1.139 95 T CB -0.460 68.588 68.868 0.301 0.000 0.867 95 T HN 0.323 nan 8.240 nan 0.000 0.454 96 H N 1.571 120.583 119.070 -0.096 0.000 2.299 96 H HA 0.107 4.664 4.556 0.001 0.000 0.302 96 H C 2.778 178.026 175.328 -0.135 0.000 1.078 96 H CA 1.582 57.524 56.048 -0.177 0.000 1.323 96 H CB -1.053 28.633 29.762 -0.125 0.000 1.381 96 H HN 0.475 nan 8.280 nan 0.000 0.498 97 V N -1.291 118.650 119.914 0.046 0.000 2.488 97 V HA 0.080 4.200 4.120 0.001 0.000 0.246 97 V C 2.426 178.426 176.094 -0.158 0.000 1.046 97 V CA 1.768 64.024 62.300 -0.073 0.000 1.053 97 V CB -1.251 30.575 31.823 0.004 0.000 0.679 97 V HN 0.391 nan 8.190 nan 0.000 0.458 98 G N 1.261 110.036 108.800 -0.042 0.000 2.446 98 G HA2 -0.295 3.665 3.960 0.001 0.000 0.217 98 G HA3 -0.295 3.665 3.960 0.001 0.000 0.217 98 G C 1.859 176.806 174.900 0.078 0.000 1.168 98 G CA 1.854 46.987 45.100 0.056 0.000 0.771 98 G HN 0.816 nan 8.290 nan 0.000 0.551 99 S N 1.024 116.725 115.700 0.001 0.000 2.377 99 S HA 0.273 4.744 4.470 0.001 0.000 0.223 99 S C 2.625 177.189 174.600 -0.060 0.000 1.030 99 S CA 1.302 59.478 58.200 -0.039 0.000 0.970 99 S CB -0.456 62.597 63.200 -0.246 0.000 0.830 99 S HN 0.577 nan 8.310 nan 0.000 0.473 100 A N 2.091 124.852 122.820 -0.099 0.000 1.933 100 A HA 0.310 4.630 4.320 0.001 0.000 0.218 100 A C 2.450 179.897 177.584 -0.228 0.000 1.175 100 A CA 1.640 53.618 52.037 -0.098 0.000 0.628 100 A CB -1.359 17.606 19.000 -0.058 0.000 0.814 100 A HN 0.880 nan 8.150 nan 0.000 0.444 101 A N -0.594 121.948 122.820 -0.463 0.000 2.067 101 A HA 0.302 4.622 4.320 0.001 0.000 0.219 101 A C 2.186 179.874 177.584 0.173 0.000 1.158 101 A CA 1.545 53.401 52.037 -0.301 0.000 0.661 101 A CB -0.566 18.277 19.000 -0.262 0.000 0.801 101 A HN 1.000 nan 8.150 nan 0.000 0.452 102 A N -0.874 121.971 122.820 0.042 0.000 2.218 102 A HA 0.470 4.791 4.320 0.001 0.000 0.209 102 A C 0.832 178.363 177.584 -0.089 0.000 1.168 102 A CA -0.097 51.827 52.037 -0.188 0.000 0.804 102 A CB -0.224 18.475 19.000 -0.501 0.000 0.834 102 A HN 0.419 nan 8.150 nan 0.000 0.482 103 L N -0.086 121.130 121.223 -0.010 0.000 2.399 103 L HA 0.254 4.595 4.340 0.001 0.000 0.265 103 L C 0.327 177.227 176.870 0.049 0.000 1.089 103 L CA -0.805 54.040 54.840 0.008 0.000 0.802 103 L CB 0.567 42.647 42.059 0.036 0.000 1.180 103 L HN 0.215 nan 8.230 nan 0.000 0.454 104 D N 0.739 121.153 120.400 0.023 0.000 2.362 104 D HA -0.020 4.620 4.640 0.001 0.000 0.242 104 D C 0.653 176.983 176.300 0.050 0.000 1.132 104 D CA 0.129 54.148 54.000 0.031 0.000 0.907 104 D CB 0.921 41.717 40.800 -0.007 0.000 1.195 104 D HN 0.545 nan 8.370 nan 0.000 0.429 105 N N 0.110 118.850 118.700 0.066 0.000 2.137 105 N HA -0.185 4.555 4.740 0.001 0.000 0.190 105 N C 1.352 176.894 175.510 0.054 0.000 1.017 105 N CA 1.645 54.751 53.050 0.093 0.000 0.859 105 N CB 0.097 38.639 38.487 0.092 0.000 1.002 105 N HN 0.493 nan 8.380 nan 0.000 0.428 106 T N -2.266 112.238 114.554 -0.083 0.000 3.122 106 T HA 0.105 4.455 4.350 0.001 0.000 0.250 106 T C -0.047 174.438 174.700 -0.358 0.000 1.067 106 T CA -0.301 61.548 62.100 -0.418 0.000 0.966 106 T CB 0.046 68.672 68.868 -0.404 0.000 1.002 106 T HN -0.090 nan 8.240 nan 0.000 0.542 107 D N 2.063 122.386 120.400 -0.128 0.000 2.455 107 D HA 0.204 4.845 4.640 0.001 0.000 0.241 107 D C -0.118 176.168 176.300 -0.023 0.000 1.138 107 D CA -0.296 53.664 54.000 -0.067 0.000 0.877 107 D CB 0.889 41.676 40.800 -0.022 0.000 1.187 107 D HN 0.208 nan 8.370 nan 0.000 0.451 108 L N 3.276 124.497 121.223 -0.003 0.000 2.305 108 L HA 0.233 4.574 4.340 0.001 0.000 0.281 108 L C -0.795 176.096 176.870 0.037 0.000 1.085 108 L CA -0.257 54.603 54.840 0.033 0.000 0.813 108 L CB 1.323 43.417 42.059 0.058 0.000 1.157 108 L HN 0.084 nan 8.230 nan 0.000 0.436 109 V N 5.923 125.802 119.914 -0.059 0.000 2.459 109 V HA 0.455 4.576 4.120 0.001 0.000 0.295 109 V C -0.513 175.373 176.094 -0.347 0.000 1.029 109 V CA -0.394 61.854 62.300 -0.086 0.000 0.874 109 V CB 1.318 33.093 31.823 -0.081 0.000 0.985 109 V HN 0.522 nan 8.190 nan 0.000 0.438 110 F N 2.388 122.238 119.950 -0.166 0.000 2.508 110 F HA 0.854 5.382 4.527 0.001 0.000 0.325 110 F C 0.764 176.506 175.800 -0.097 0.000 1.090 110 F CA -0.225 57.668 58.000 -0.178 0.000 0.945 110 F CB 2.267 41.233 39.000 -0.057 0.000 1.156 110 F HN 0.627 nan 8.300 nan 0.000 0.463 111 G N 1.111 109.906 108.800 -0.008 0.000 3.086 111 G HA2 0.421 4.381 3.960 0.001 0.000 0.282 111 G HA3 0.421 4.381 3.960 0.001 0.000 0.282 111 G C -0.535 174.394 174.900 0.048 0.000 1.343 111 G CA -0.336 44.793 45.100 0.048 0.000 0.895 111 G HN 0.566 nan 8.290 nan 0.000 0.557 112 Q N -2.493 117.286 119.800 -0.035 0.000 2.580 112 Q HA 0.233 4.574 4.340 0.001 0.000 0.239 112 Q C 0.968 176.807 176.000 -0.269 0.000 0.873 112 Q CA 1.185 56.875 55.803 -0.189 0.000 0.951 112 Q CB 0.433 28.963 28.738 -0.347 0.000 1.172 112 Q HN 0.928 nan 8.270 nan 0.000 0.616 113 Y N -3.727 116.569 120.300 -0.006 0.000 3.221 113 Y HA 0.271 4.822 4.550 0.001 0.000 0.361 113 Y C 0.009 175.877 175.900 -0.053 0.000 0.952 113 Y CA -0.326 57.729 58.100 -0.075 0.000 0.931 113 Y CB -0.616 37.753 38.460 -0.152 0.000 1.323 113 Y HN -0.011 nan 8.280 nan 0.000 0.478 114 R N 1.519 122.041 120.500 0.036 0.000 3.135 114 R HA 0.420 4.760 4.340 0.001 0.000 0.343 114 R C -0.825 175.415 176.300 -0.100 0.000 1.227 114 R CA 0.137 56.298 56.100 0.100 0.000 1.227 114 R CB 0.201 30.607 30.300 0.177 0.000 1.436 114 R HN 0.352 nan 8.270 nan 0.000 0.595 115 E N -0.852 119.162 120.200 -0.310 0.000 3.029 115 E HA 0.181 4.531 4.350 0.001 0.000 0.196 115 E C 0.573 176.812 176.600 -0.603 0.000 0.973 115 E CA -0.024 55.835 56.400 -0.901 0.000 1.242 115 E CB 1.367 30.633 29.700 -0.722 0.000 1.056 115 E HN 0.349 nan 8.360 nan 0.000 0.469 116 A N 0.585 123.252 122.820 -0.256 0.000 2.070 116 A HA -0.019 4.302 4.320 0.001 0.000 0.220 116 A C 2.196 179.760 177.584 -0.034 0.000 1.159 116 A CA 1.555 53.566 52.037 -0.043 0.000 0.656 116 A CB -0.742 18.290 19.000 0.052 0.000 0.800 116 A HN 0.379 nan 8.150 nan 0.000 0.453 117 G N -0.436 108.403 108.800 0.065 0.000 2.462 117 G HA2 -0.122 3.838 3.960 0.001 0.000 0.220 117 G HA3 -0.122 3.838 3.960 0.001 0.000 0.220 117 G C 1.437 176.412 174.900 0.126 0.000 1.121 117 G CA 1.214 46.447 45.100 0.222 0.000 0.758 117 G HN 0.322 nan 8.290 nan 0.000 0.559 118 V N 0.696 120.588 119.914 -0.037 0.000 2.307 118 V HA -0.114 4.006 4.120 0.001 0.000 0.245 118 V C 2.877 179.018 176.094 0.078 0.000 1.045 118 V CA 1.395 63.719 62.300 0.041 0.000 1.024 118 V CB -0.442 31.390 31.823 0.015 0.000 0.651 118 V HN 0.349 nan 8.190 nan 0.000 0.449 119 L N -1.159 119.986 121.223 -0.130 0.000 2.042 119 L HA -0.252 4.089 4.340 0.001 0.000 0.210 119 L C 2.528 179.466 176.870 0.112 0.000 1.076 119 L CA 1.960 56.663 54.840 -0.228 0.000 0.749 119 L CB -0.451 41.211 42.059 -0.662 0.000 0.893 119 L HN 0.367 nan 8.230 nan 0.000 0.432 120 M N -1.189 118.583 119.600 0.287 0.000 2.149 120 M HA -0.287 4.194 4.480 0.001 0.000 0.261 120 M C 2.110 178.538 176.300 0.213 0.000 1.064 120 M CA 1.835 57.325 55.300 0.317 0.000 1.102 120 M CB -0.540 32.192 32.600 0.219 0.000 1.369 120 M HN 0.208 nan 8.290 nan 0.000 0.408 121 Y N 0.199 120.560 120.300 0.102 0.000 2.263 121 Y HA -0.031 4.520 4.550 0.001 0.000 0.292 121 Y C 1.565 177.514 175.900 0.081 0.000 1.130 121 Y CA 1.588 59.739 58.100 0.085 0.000 1.179 121 Y CB -0.033 38.476 38.460 0.083 0.000 0.998 121 Y HN 0.152 nan 8.280 nan 0.000 0.532 122 R N 1.003 121.582 120.500 0.132 0.000 2.346 122 R HA -0.029 4.311 4.340 0.001 0.000 0.225 122 R C -0.511 175.801 176.300 0.021 0.000 0.987 122 R CA 0.845 56.983 56.100 0.064 0.000 1.106 122 R CB -0.338 30.036 30.300 0.123 0.000 1.090 122 R HN 0.367 nan 8.270 nan 0.000 0.502 123 D N -0.721 119.686 120.400 0.011 0.000 2.907 123 D HA -0.246 4.394 4.640 0.001 0.000 0.226 123 D C -0.711 175.609 176.300 0.034 0.000 1.141 123 D CA 0.873 54.882 54.000 0.015 0.000 0.779 123 D CB -1.580 39.203 40.800 -0.027 0.000 1.095 123 D HN 0.291 nan 8.370 nan 0.000 0.430 124 Y N 1.069 121.284 120.300 -0.141 0.000 2.544 124 Y HA 0.287 4.837 4.550 0.001 0.000 0.330 124 Y C -1.904 173.833 175.900 -0.272 0.000 1.136 124 Y CA -1.557 56.343 58.100 -0.332 0.000 1.417 124 Y CB 0.569 38.619 38.460 -0.683 0.000 1.229 124 Y HN -0.120 nan 8.280 nan 0.000 0.532 125 P HA 0.050 nan 4.420 nan 0.000 0.271 125 P C 0.716 177.845 177.300 -0.286 0.000 1.216 125 P CA 0.142 63.030 63.100 -0.353 0.000 0.771 125 P CB 0.750 32.239 31.700 -0.352 0.000 0.864 126 L N 1.841 123.073 121.223 0.014 0.000 2.089 126 L HA -0.260 4.081 4.340 0.001 0.000 0.213 126 L C 2.289 179.194 176.870 0.059 0.000 1.079 126 L CA 1.793 56.730 54.840 0.163 0.000 0.758 126 L CB -0.669 41.462 42.059 0.119 0.000 0.891 126 L HN 0.543 nan 8.230 nan 0.000 0.433 127 E N 0.560 120.723 120.200 -0.061 0.000 2.160 127 E HA -0.228 4.123 4.350 0.001 0.000 0.195 127 E C 2.240 178.773 176.600 -0.112 0.000 0.991 127 E CA 1.095 57.450 56.400 -0.076 0.000 0.810 127 E CB 0.026 29.664 29.700 -0.104 0.000 0.742 127 E HN 0.539 nan 8.360 nan 0.000 0.466 128 L N -0.482 120.554 121.223 -0.311 0.000 2.162 128 L HA -0.025 4.315 4.340 0.001 0.000 0.205 128 L C 2.195 178.974 176.870 -0.151 0.000 1.086 128 L CA 0.246 54.853 54.840 -0.388 0.000 0.778 128 L CB -0.352 41.166 42.059 -0.900 0.000 0.928 128 L HN 0.131 nan 8.230 nan 0.000 0.446 129 F N 0.436 120.302 119.950 -0.139 0.000 2.095 129 F HA -0.236 4.291 4.527 0.001 0.000 0.298 129 F C 2.575 178.520 175.800 0.242 0.000 1.104 129 F CA 1.615 59.634 58.000 0.032 0.000 1.232 129 F CB -0.508 38.460 39.000 -0.053 0.000 0.987 129 F HN -0.007 nan 8.300 nan 0.000 0.475 130 M N -0.945 118.873 119.600 0.364 0.000 2.349 130 M HA -0.033 4.448 4.480 0.001 0.000 0.266 130 M C 2.386 178.883 176.300 0.328 0.000 1.076 130 M CA 1.116 56.631 55.300 0.358 0.000 1.126 130 M CB -0.575 32.177 32.600 0.253 0.000 1.392 130 M HN 0.160 nan 8.290 nan 0.000 0.440 131 A N 0.072 123.009 122.820 0.195 0.000 1.902 131 A HA -0.189 4.131 4.320 0.001 0.000 0.217 131 A C 2.184 179.896 177.584 0.213 0.000 1.181 131 A CA 1.419 53.545 52.037 0.148 0.000 0.623 131 A CB -0.627 18.411 19.000 0.062 0.000 0.818 131 A HN 0.427 nan 8.150 nan 0.000 0.443 132 Q N -0.282 119.691 119.800 0.288 0.000 2.079 132 Q HA -0.161 4.180 4.340 0.001 0.000 0.200 132 Q C 2.247 178.401 176.000 0.257 0.000 0.974 132 Q CA 1.971 57.956 55.803 0.304 0.000 0.840 132 Q CB -0.570 28.456 28.738 0.480 0.000 0.898 132 Q HN 0.670 nan 8.270 nan 0.000 0.430 133 C N -0.230 119.264 119.300 0.323 0.000 2.440 133 C HA -0.112 4.349 4.460 0.001 0.000 0.278 133 C C 2.359 177.338 174.990 -0.018 0.000 1.295 133 C CA 0.347 59.475 59.018 0.184 0.000 1.738 133 C CB -1.223 26.657 27.740 0.234 0.000 1.987 133 C HN 0.502 nan 8.230 nan 0.000 0.492 134 Y N 0.474 120.814 120.300 0.066 0.000 2.523 134 Y HA 0.213 4.764 4.550 0.001 0.000 0.279 134 Y C 2.020 177.906 175.900 -0.024 0.000 1.139 134 Y CA 0.939 59.032 58.100 -0.012 0.000 1.296 134 Y CB -0.506 37.909 38.460 -0.075 0.000 1.045 134 Y HN 0.383 nan 8.280 nan 0.000 0.538 135 G N 1.815 110.689 108.800 0.124 0.000 2.323 135 G HA2 -0.357 3.604 3.960 0.001 0.000 0.292 135 G HA3 -0.357 3.604 3.960 0.001 0.000 0.292 135 G C -0.142 174.783 174.900 0.042 0.000 1.040 135 G CA 0.430 45.574 45.100 0.073 0.000 0.942 135 G HN 0.536 nan 8.290 nan 0.000 0.506 136 N N -0.729 118.006 118.700 0.058 0.000 2.538 136 N HA 0.564 5.304 4.740 0.001 0.000 0.292 136 N C 1.794 177.301 175.510 -0.004 0.000 1.262 136 N CA -0.664 52.381 53.050 -0.009 0.000 0.976 136 N CB 0.198 38.664 38.487 -0.035 0.000 1.161 136 N HN 0.569 nan 8.380 nan 0.000 0.598 137 I N -3.626 116.929 120.570 -0.024 0.000 2.756 137 I HA -0.039 4.131 4.170 0.001 0.000 0.262 137 I C 0.974 177.093 176.117 0.003 0.000 1.225 137 I CA 0.958 62.256 61.300 -0.003 0.000 1.472 137 I CB -0.380 37.616 38.000 -0.008 0.000 1.094 137 I HN 0.297 nan 8.210 nan 0.000 0.454 138 S N -0.059 115.636 115.700 -0.007 0.000 2.562 138 S HA -0.027 4.444 4.470 0.001 0.000 0.221 138 S C 0.594 175.200 174.600 0.010 0.000 0.975 138 S CA 0.176 58.370 58.200 -0.010 0.000 0.918 138 S CB -0.637 62.543 63.200 -0.033 0.000 0.772 138 S HN 0.550 nan 8.310 nan 0.000 0.531 139 D N 1.293 121.715 120.400 0.036 0.000 2.343 139 D HA 0.139 4.780 4.640 0.001 0.000 0.255 139 D C 0.921 177.260 176.300 0.064 0.000 1.187 139 D CA -0.048 53.993 54.000 0.069 0.000 0.875 139 D CB 0.454 41.309 40.800 0.091 0.000 1.136 139 D HN 0.064 nan 8.370 nan 0.000 0.469 140 L N 3.135 124.401 121.223 0.072 0.000 2.376 140 L HA 0.068 4.409 4.340 0.001 0.000 0.219 140 L C 2.134 179.047 176.870 0.071 0.000 1.133 140 L CA 0.755 55.633 54.840 0.064 0.000 0.816 140 L CB -0.080 42.017 42.059 0.063 0.000 0.933 140 L HN 0.563 nan 8.230 nan 0.000 0.449 141 G N -0.565 108.289 108.800 0.090 0.000 2.920 141 G HA2 -0.074 3.886 3.960 0.001 0.000 0.208 141 G HA3 -0.074 3.886 3.960 0.001 0.000 0.208 141 G C 0.861 175.801 174.900 0.066 0.000 1.159 141 G CA -0.199 44.950 45.100 0.082 0.000 0.784 141 G HN 0.389 nan 8.290 nan 0.000 0.535 142 K N -1.455 118.984 120.400 0.065 0.000 3.088 142 K HA -0.213 4.108 4.320 0.001 0.000 0.273 142 K C 1.350 177.987 176.600 0.062 0.000 1.111 142 K CA 0.365 56.689 56.287 0.061 0.000 0.803 142 K CB -1.766 30.768 32.500 0.056 0.000 1.226 142 K HN 1.044 nan 8.250 nan 0.000 0.485 143 G N 0.099 108.937 108.800 0.063 0.000 2.168 143 G HA2 -0.391 3.570 3.960 0.001 0.000 0.257 143 G HA3 -0.391 3.570 3.960 0.001 0.000 0.257 143 G C 0.745 175.668 174.900 0.037 0.000 0.997 143 G CA 0.893 46.028 45.100 0.058 0.000 0.708 143 G HN 0.504 nan 8.290 nan 0.000 0.520 144 R N -0.646 119.869 120.500 0.025 0.000 2.161 144 R HA 0.127 4.468 4.340 0.001 0.000 0.213 144 R C 1.442 177.719 176.300 -0.040 0.000 1.055 144 R CA 0.836 56.933 56.100 -0.005 0.000 0.996 144 R CB 0.082 30.379 30.300 -0.006 0.000 0.901 144 R HN 0.533 nan 8.270 nan 0.000 0.456 145 Q N 0.191 119.965 119.800 -0.043 0.000 2.248 145 Q HA 0.285 4.625 4.340 0.001 0.000 0.263 145 Q C -0.315 175.562 176.000 -0.205 0.000 1.007 145 Q CA -0.671 55.050 55.803 -0.137 0.000 0.877 145 Q CB 1.977 30.660 28.738 -0.091 0.000 1.315 145 Q HN 0.046 nan 8.270 nan 0.000 0.454 146 M N 1.906 121.251 119.600 -0.426 0.000 2.245 146 M HA 0.051 4.531 4.480 0.001 0.000 0.312 146 M C -2.093 174.086 176.300 -0.202 0.000 1.070 146 M CA -1.046 54.019 55.300 -0.392 0.000 1.162 146 M CB -0.048 32.176 32.600 -0.627 0.000 1.448 146 M HN 0.239 nan 8.290 nan 0.000 0.446 147 P HA -0.057 nan 4.420 nan 0.000 0.267 147 P C 0.139 177.553 177.300 0.190 0.000 1.201 147 P CA 0.335 63.525 63.100 0.150 0.000 0.775 147 P CB 0.357 32.208 31.700 0.251 0.000 0.854 148 V N -0.840 118.991 119.914 -0.138 0.000 2.612 148 V HA -0.270 3.850 4.120 0.001 0.000 0.144 148 V C -0.201 175.521 176.094 -0.619 0.000 0.487 148 V CA 1.626 63.518 62.300 -0.680 0.000 1.265 148 V CB -3.170 28.477 31.823 -0.292 0.000 1.456 148 V HN 0.648 nan 8.190 nan 0.000 1.046 149 H N 0.809 119.625 119.070 -0.422 0.000 2.680 149 H HA 0.645 5.201 4.556 0.001 0.000 0.224 149 H C 0.117 175.402 175.328 -0.072 0.000 1.866 149 H CA -0.203 55.749 56.048 -0.161 0.000 1.302 149 H CB -0.460 29.271 29.762 -0.052 0.000 1.709 149 H HN 0.695 nan 8.280 nan 0.000 0.537 150 Y N 0.079 120.503 120.300 0.207 0.000 2.298 150 Y HA 0.542 5.092 4.550 0.001 0.000 0.329 150 Y C 1.304 177.275 175.900 0.118 0.000 1.293 150 Y CA -0.649 57.512 58.100 0.101 0.000 1.388 150 Y CB 1.172 39.584 38.460 -0.078 0.000 1.309 150 Y HN 0.493 nan 8.280 nan 0.000 0.544 151 G N -0.944 107.969 108.800 0.189 0.000 2.732 151 G HA2 0.461 4.422 3.960 0.001 0.000 0.296 151 G HA3 0.461 4.422 3.960 0.001 0.000 0.296 151 G C -2.259 172.638 174.900 -0.004 0.000 1.448 151 G CA -0.701 44.502 45.100 0.172 0.000 0.911 151 G HN 0.831 nan 8.290 nan 0.000 0.528 152 C N 2.925 122.222 119.300 -0.004 0.000 2.727 152 C HA 0.579 5.039 4.460 0.001 0.000 0.369 152 C C 1.266 176.231 174.990 -0.041 0.000 1.067 152 C CA -0.715 58.276 59.018 -0.045 0.000 1.273 152 C CB 0.759 28.379 27.740 -0.200 0.000 1.778 152 C HN 1.043 nan 8.230 nan 0.000 0.467 153 K N 2.743 123.115 120.400 -0.047 0.000 2.097 153 K HA -0.136 4.185 4.320 0.001 0.000 0.205 153 K C 1.778 178.236 176.600 -0.238 0.000 1.050 153 K CA 2.088 58.311 56.287 -0.107 0.000 0.938 153 K CB -0.023 32.440 32.500 -0.061 0.000 0.718 153 K HN 0.885 nan 8.250 nan 0.000 0.442 154 E N 0.472 120.574 120.200 -0.164 0.000 2.110 154 E HA -0.178 4.173 4.350 0.001 0.000 0.193 154 E C 1.173 177.599 176.600 -0.289 0.000 0.988 154 E CA 1.109 57.393 56.400 -0.192 0.000 0.804 154 E CB 0.204 29.864 29.700 -0.066 0.000 0.745 154 E HN 0.251 nan 8.360 nan 0.000 0.458 155 R N -0.605 119.791 120.500 -0.173 0.000 2.466 155 R HA 0.115 4.455 4.340 0.001 0.000 0.279 155 R C -0.429 175.906 176.300 0.059 0.000 0.976 155 R CA 0.021 56.103 56.100 -0.030 0.000 1.081 155 R CB 0.254 30.566 30.300 0.020 0.000 1.215 155 R HN 0.247 nan 8.270 nan 0.000 0.546 156 H N -0.805 118.292 119.070 0.045 0.000 2.756 156 H HA -0.228 4.328 4.556 0.001 0.000 0.315 156 H C -1.063 174.275 175.328 0.016 0.000 1.210 156 H CA 0.862 56.918 56.048 0.013 0.000 1.150 156 H CB -1.807 27.966 29.762 0.018 0.000 1.463 156 H HN 0.225 nan 8.280 nan 0.000 0.427 157 F N 0.862 120.751 119.950 -0.102 0.000 2.532 157 F HA 0.397 4.924 4.527 0.001 0.000 0.365 157 F C -0.141 175.542 175.800 -0.194 0.000 1.112 157 F CA -0.726 57.191 58.000 -0.139 0.000 1.082 157 F CB 0.750 39.651 39.000 -0.166 0.000 1.319 157 F HN -0.093 nan 8.300 nan 0.000 0.457 158 V N 4.315 123.941 119.914 -0.479 0.000 2.655 158 V HA 0.027 4.147 4.120 0.001 0.000 0.300 158 V C 0.740 176.714 176.094 -0.199 0.000 1.044 158 V CA -0.051 61.996 62.300 -0.422 0.000 1.095 158 V CB 0.764 32.035 31.823 -0.921 0.000 0.952 158 V HN 0.749 nan 8.190 nan 0.000 0.485 159 T N 6.703 121.237 114.554 -0.034 0.000 2.866 159 T HA 0.057 4.407 4.350 0.001 0.000 0.293 159 T C 0.319 175.061 174.700 0.070 0.000 1.005 159 T CA -0.081 62.067 62.100 0.080 0.000 1.162 159 T CB -0.218 68.696 68.868 0.076 0.000 0.968 159 T HN 0.279 nan 8.240 nan 0.000 0.530 160 I N 3.740 124.385 120.570 0.126 0.000 2.692 160 I HA 0.134 4.304 4.170 0.001 0.000 0.284 160 I C 1.068 177.235 176.117 0.083 0.000 1.159 160 I CA 0.285 61.625 61.300 0.068 0.000 1.423 160 I CB 0.390 38.404 38.000 0.024 0.000 1.380 160 I HN 0.780 nan 8.210 nan 0.000 0.580 161 S N 3.206 118.952 115.700 0.077 0.000 2.568 161 S HA 0.437 4.907 4.470 0.001 0.000 0.293 161 S C 0.668 175.349 174.600 0.136 0.000 1.089 161 S CA -0.648 57.642 58.200 0.150 0.000 0.945 161 S CB 1.852 65.121 63.200 0.116 0.000 1.077 161 S HN 0.504 nan 8.310 nan 0.000 0.485 162 S N 1.248 117.086 115.700 0.232 0.000 2.368 162 S HA 0.069 4.540 4.470 0.001 0.000 0.225 162 S C -1.834 172.856 174.600 0.150 0.000 1.030 162 S CA 0.667 59.003 58.200 0.227 0.000 0.999 162 S CB -1.621 61.704 63.200 0.209 0.000 0.844 162 S HN 0.678 nan 8.310 nan 0.000 0.459 163 P HA 0.129 nan 4.420 nan 0.000 0.262 163 P C -0.620 176.719 177.300 0.064 0.000 1.199 163 P CA 0.220 63.358 63.100 0.063 0.000 0.763 163 P CB 0.190 31.911 31.700 0.034 0.000 0.790 164 L N 2.772 124.035 121.223 0.066 0.000 2.426 164 L HA 0.251 4.591 4.340 0.001 0.000 0.271 164 L C 1.386 178.254 176.870 -0.002 0.000 1.169 164 L CA 0.362 55.238 54.840 0.059 0.000 0.836 164 L CB 0.013 42.118 42.059 0.076 0.000 1.112 164 L HN 0.623 nan 8.230 nan 0.000 0.465 165 A N 0.963 123.772 122.820 -0.018 0.000 3.661 165 A HA -0.273 4.048 4.320 0.001 0.000 0.269 165 A C 1.690 179.204 177.584 -0.116 0.000 1.056 165 A CA 1.584 53.558 52.037 -0.106 0.000 1.159 165 A CB -2.365 16.527 19.000 -0.180 0.000 1.105 165 A HN 0.913 nan 8.150 nan 0.000 0.907 166 T N -0.779 113.738 114.554 -0.062 0.000 2.849 166 T HA -0.187 4.164 4.350 0.001 0.000 0.270 166 T C 1.719 176.373 174.700 -0.076 0.000 1.066 166 T CA 1.679 63.738 62.100 -0.070 0.000 1.130 166 T CB -0.438 68.414 68.868 -0.027 0.000 0.864 166 T HN 1.110 nan 8.240 nan 0.000 0.481 167 Q N 1.296 121.074 119.800 -0.036 0.000 2.435 167 Q HA 0.086 4.426 4.340 0.001 0.000 0.207 167 Q C 2.090 177.976 176.000 -0.189 0.000 0.956 167 Q CA 0.614 56.390 55.803 -0.046 0.000 0.917 167 Q CB -0.741 28.083 28.738 0.143 0.000 0.997 167 Q HN 0.602 nan 8.270 nan 0.000 0.497 168 I N 2.445 122.922 120.570 -0.156 0.000 2.113 168 I HA -0.162 4.009 4.170 0.001 0.000 0.238 168 I C -0.356 175.668 176.117 -0.155 0.000 1.070 168 I CA 1.323 62.539 61.300 -0.140 0.000 1.332 168 I CB -1.558 36.264 38.000 -0.297 0.000 1.044 168 I HN 0.144 nan 8.210 nan 0.000 0.402 169 P HA -0.145 nan 4.420 nan 0.000 0.221 169 P C 1.361 178.508 177.300 -0.254 0.000 1.150 169 P CA 1.400 64.340 63.100 -0.266 0.000 0.800 169 P CB -0.040 31.431 31.700 -0.382 0.000 0.787 170 Q N 0.116 119.742 119.800 -0.290 0.000 2.050 170 Q HA -0.091 4.250 4.340 0.001 0.000 0.202 170 Q C 2.459 178.108 176.000 -0.586 0.000 0.980 170 Q CA 1.736 57.343 55.803 -0.327 0.000 0.840 170 Q CB -0.708 27.874 28.738 -0.259 0.000 0.898 170 Q HN 0.188 nan 8.270 nan 0.000 0.424 171 A N 0.437 122.680 122.820 -0.962 0.000 1.940 171 A HA -0.154 4.167 4.320 0.001 0.000 0.219 171 A C 2.338 179.695 177.584 -0.380 0.000 1.176 171 A CA 1.378 52.760 52.037 -1.091 0.000 0.631 171 A CB -0.729 17.771 19.000 -0.833 0.000 0.814 171 A HN 0.217 nan 8.150 nan 0.000 0.446 172 V N -0.086 119.699 119.914 -0.215 0.000 2.287 172 V HA -0.210 3.910 4.120 0.001 0.000 0.248 172 V C 2.819 178.922 176.094 0.014 0.000 1.053 172 V CA 2.034 64.303 62.300 -0.052 0.000 1.027 172 V CB -1.503 30.352 31.823 0.054 0.000 0.646 172 V HN 0.611 nan 8.190 nan 0.000 0.447 173 G N -0.460 108.328 108.800 -0.020 0.000 2.418 173 G HA2 -0.200 3.761 3.960 0.001 0.000 0.217 173 G HA3 -0.200 3.761 3.960 0.001 0.000 0.217 173 G C 1.753 176.716 174.900 0.106 0.000 1.158 173 G CA 1.006 46.140 45.100 0.057 0.000 0.771 173 G HN 0.619 nan 8.290 nan 0.000 0.545 174 A N 1.002 123.857 122.820 0.059 0.000 1.972 174 A HA 0.311 4.631 4.320 0.001 0.000 0.219 174 A C 2.751 180.400 177.584 0.108 0.000 1.169 174 A CA 2.099 54.219 52.037 0.139 0.000 0.635 174 A CB -0.583 18.594 19.000 0.294 0.000 0.810 174 A HN 0.733 nan 8.150 nan 0.000 0.446 175 A N -1.744 121.114 122.820 0.064 0.000 1.929 175 A HA -0.040 4.280 4.320 0.001 0.000 0.216 175 A C 2.095 179.712 177.584 0.056 0.000 1.176 175 A CA 1.453 53.510 52.037 0.034 0.000 0.628 175 A CB -0.690 18.297 19.000 -0.020 0.000 0.816 175 A HN 0.678 nan 8.150 nan 0.000 0.444 176 Y N 0.556 120.859 120.300 0.006 0.000 2.200 176 Y HA -0.038 4.513 4.550 0.001 0.000 0.290 176 Y C 2.611 178.523 175.900 0.019 0.000 1.137 176 Y CA 1.179 59.289 58.100 0.016 0.000 1.163 176 Y CB -0.348 38.131 38.460 0.031 0.000 0.988 176 Y HN 0.306 nan 8.280 nan 0.000 0.518 177 A N 0.386 123.296 122.820 0.150 0.000 1.933 177 A HA -0.122 4.198 4.320 0.001 0.000 0.218 177 A C 2.388 179.967 177.584 -0.008 0.000 1.175 177 A CA 1.772 53.859 52.037 0.084 0.000 0.628 177 A CB -1.442 17.630 19.000 0.120 0.000 0.814 177 A HN 0.581 nan 8.150 nan 0.000 0.444 178 A N -0.103 122.714 122.820 -0.004 0.000 1.902 178 A HA -0.171 4.149 4.320 0.001 0.000 0.217 178 A C 2.125 179.666 177.584 -0.071 0.000 1.181 178 A CA 2.027 54.049 52.037 -0.024 0.000 0.623 178 A CB -0.452 18.542 19.000 -0.010 0.000 0.818 178 A HN 0.583 nan 8.150 nan 0.000 0.443 179 K N -0.489 119.835 120.400 -0.127 0.000 2.026 179 K HA -0.142 4.179 4.320 0.001 0.000 0.208 179 K C 2.272 178.763 176.600 -0.181 0.000 1.048 179 K CA 1.315 57.500 56.287 -0.169 0.000 0.929 179 K CB -0.206 32.138 32.500 -0.259 0.000 0.713 179 K HN 0.379 nan 8.250 nan 0.000 0.439 180 R N -0.184 120.174 120.500 -0.238 0.000 2.096 180 R HA -0.081 4.260 4.340 0.001 0.000 0.235 180 R C 2.166 178.416 176.300 -0.083 0.000 1.127 180 R CA 1.228 57.225 56.100 -0.172 0.000 0.968 180 R CB -0.260 29.950 30.300 -0.150 0.000 0.861 180 R HN 0.267 nan 8.270 nan 0.000 0.440 181 A N 0.759 123.542 122.820 -0.061 0.000 2.206 181 A HA -0.067 4.254 4.320 0.001 0.000 0.211 181 A C 0.303 177.868 177.584 -0.032 0.000 1.158 181 A CA 0.360 52.380 52.037 -0.030 0.000 0.761 181 A CB -0.288 18.704 19.000 -0.013 0.000 0.801 181 A HN 0.497 nan 8.150 nan 0.000 0.473 182 N N -2.443 116.228 118.700 -0.047 0.000 2.738 182 N HA -0.222 4.519 4.740 0.001 0.000 0.249 182 N C 0.705 176.195 175.510 -0.032 0.000 1.047 182 N CA 0.621 53.646 53.050 -0.041 0.000 0.707 182 N CB -1.047 37.420 38.487 -0.032 0.000 0.937 182 N HN 0.574 nan 8.380 nan 0.000 0.545 183 A N 0.887 123.685 122.820 -0.035 0.000 2.015 183 A HA -0.075 4.246 4.320 0.001 0.000 0.219 183 A C 1.331 178.896 177.584 -0.033 0.000 1.163 183 A CA 1.187 53.205 52.037 -0.031 0.000 0.646 183 A CB -0.077 18.904 19.000 -0.031 0.000 0.806 183 A HN 0.714 nan 8.150 nan 0.000 0.448 184 N N -0.677 118.003 118.700 -0.034 0.000 2.705 184 N HA -0.190 4.551 4.740 0.001 0.000 0.255 184 N C -0.143 175.343 175.510 -0.041 0.000 1.008 184 N CA 1.156 54.185 53.050 -0.035 0.000 0.742 184 N CB -0.757 37.713 38.487 -0.028 0.000 0.906 184 N HN 0.778 nan 8.380 nan 0.000 0.541 185 R N 0.051 120.524 120.500 -0.044 0.000 2.744 185 R HA 0.611 4.952 4.340 0.001 0.000 0.279 185 R C -1.158 175.115 176.300 -0.045 0.000 0.977 185 R CA -0.673 55.397 56.100 -0.050 0.000 0.906 185 R CB 1.976 32.245 30.300 -0.052 0.000 1.197 185 R HN -0.011 nan 8.270 nan 0.000 0.463 186 V N 3.671 123.557 119.914 -0.048 0.000 2.975 186 V HA 0.577 4.697 4.120 0.001 0.000 0.318 186 V C -0.815 175.261 176.094 -0.030 0.000 1.077 186 V CA -0.620 61.651 62.300 -0.048 0.000 1.000 186 V CB 2.248 34.032 31.823 -0.066 0.000 1.066 186 V HN 0.553 nan 8.190 nan 0.000 0.452 187 V N 5.432 125.327 119.914 -0.032 0.000 2.513 187 V HA 0.532 4.652 4.120 0.001 0.000 0.299 187 V C -0.183 175.881 176.094 -0.050 0.000 1.035 187 V CA -0.498 61.809 62.300 0.012 0.000 0.889 187 V CB 1.627 33.478 31.823 0.047 0.000 0.988 187 V HN 0.719 nan 8.190 nan 0.000 0.440 188 I N 3.902 124.461 120.570 -0.018 0.000 2.493 188 I HA 0.651 4.821 4.170 0.001 0.000 0.298 188 I C -0.880 175.206 176.117 -0.051 0.000 0.998 188 I CA -0.282 60.947 61.300 -0.118 0.000 1.137 188 I CB 1.479 39.355 38.000 -0.207 0.000 1.310 188 I HN 0.774 nan 8.210 nan 0.000 0.445 189 C N 7.547 126.799 119.300 -0.079 0.000 2.383 189 C HA 0.551 5.011 4.460 0.001 0.000 0.330 189 C C -0.959 174.161 174.990 0.217 0.000 1.168 189 C CA -0.426 58.681 59.018 0.148 0.000 1.374 189 C CB -0.271 27.596 27.740 0.212 0.000 2.014 189 C HN 0.721 nan 8.230 nan 0.000 0.439 190 Y N 5.477 125.928 120.300 0.251 0.000 2.352 190 Y HA 0.757 5.307 4.550 0.001 0.000 0.326 190 Y C 0.309 176.365 175.900 0.260 0.000 1.166 190 Y CA -0.129 58.073 58.100 0.170 0.000 1.182 190 Y CB 0.965 39.437 38.460 0.020 0.000 1.216 190 Y HN 0.723 nan 8.280 nan 0.000 0.474 191 F N -1.452 118.664 119.950 0.276 0.000 2.741 191 F HA 0.791 5.319 4.527 0.001 0.000 0.311 191 F C -0.366 175.503 175.800 0.116 0.000 1.149 191 F CA -1.751 56.321 58.000 0.120 0.000 0.930 191 F CB 0.518 39.570 39.000 0.088 0.000 1.312 191 F HN 0.602 nan 8.300 nan 0.000 0.450 192 G N 0.110 109.024 108.800 0.191 0.000 2.522 192 G HA2 0.430 4.391 3.960 0.001 0.000 0.304 192 G HA3 0.430 4.391 3.960 0.001 0.000 0.304 192 G C 0.309 175.337 174.900 0.213 0.000 1.210 192 G CA -0.086 45.088 45.100 0.122 0.000 0.960 192 G HN 0.940 nan 8.290 nan 0.000 0.497 193 E N -0.054 120.241 120.200 0.157 0.000 2.208 193 E HA -0.031 4.319 4.350 0.001 0.000 0.193 193 E C 2.032 178.754 176.600 0.204 0.000 0.988 193 E CA 1.319 57.839 56.400 0.200 0.000 0.828 193 E CB -0.830 28.997 29.700 0.210 0.000 0.763 193 E HN 0.476 nan 8.360 nan 0.000 0.478 194 G N 1.477 110.370 108.800 0.156 0.000 2.404 194 G HA2 -0.141 3.820 3.960 0.001 0.000 0.215 194 G HA3 -0.141 3.820 3.960 0.001 0.000 0.215 194 G C 1.845 176.806 174.900 0.101 0.000 1.174 194 G CA 1.532 46.699 45.100 0.112 0.000 0.780 194 G HN 0.484 nan 8.290 nan 0.000 0.537 195 A N 1.224 124.121 122.820 0.128 0.000 1.986 195 A HA 0.176 4.497 4.320 0.001 0.000 0.220 195 A C 2.709 180.297 177.584 0.006 0.000 1.171 195 A CA 2.227 54.314 52.037 0.084 0.000 0.640 195 A CB -0.683 18.398 19.000 0.134 0.000 0.811 195 A HN 0.871 nan 8.150 nan 0.000 0.451 196 A N -0.846 122.027 122.820 0.088 0.000 2.178 196 A HA 0.025 4.346 4.320 0.001 0.000 0.218 196 A C 2.200 179.715 177.584 -0.115 0.000 1.157 196 A CA 1.605 53.607 52.037 -0.058 0.000 0.689 196 A CB -0.574 18.524 19.000 0.165 0.000 0.787 196 A HN 0.420 nan 8.150 nan 0.000 0.465 197 S N 0.150 115.831 115.700 -0.032 0.000 2.522 197 S HA 0.001 4.471 4.470 0.001 0.000 0.227 197 S C 0.644 175.189 174.600 -0.091 0.000 0.986 197 S CA 0.118 58.294 58.200 -0.040 0.000 0.929 197 S CB -0.091 63.114 63.200 0.008 0.000 0.769 197 S HN 0.576 nan 8.310 nan 0.000 0.529 198 E N 0.658 120.786 120.200 -0.119 0.000 2.383 198 E HA 0.121 4.472 4.350 0.001 0.000 0.264 198 E C 1.428 177.929 176.600 -0.164 0.000 1.050 198 E CA 0.067 56.391 56.400 -0.126 0.000 0.896 198 E CB 0.608 30.234 29.700 -0.124 0.000 0.982 198 E HN 0.283 nan 8.360 nan 0.000 0.424 199 G N 2.999 111.723 108.800 -0.127 0.000 2.469 199 G HA2 -0.294 3.666 3.960 0.001 0.000 0.220 199 G HA3 -0.294 3.666 3.960 0.001 0.000 0.220 199 G C 0.945 175.757 174.900 -0.147 0.000 1.136 199 G CA 0.609 45.644 45.100 -0.109 0.000 0.759 199 G HN 0.421 nan 8.290 nan 0.000 0.562 200 D N 0.704 120.988 120.400 -0.193 0.000 2.218 200 D HA 0.010 4.651 4.640 0.001 0.000 0.204 200 D C 2.708 178.776 176.300 -0.388 0.000 0.976 200 D CA 0.990 54.836 54.000 -0.257 0.000 0.853 200 D CB -0.262 40.403 40.800 -0.225 0.000 0.939 200 D HN 0.341 nan 8.370 nan 0.000 0.481 201 A N 0.003 122.533 122.820 -0.483 0.000 1.930 201 A HA -0.206 4.114 4.320 0.001 0.000 0.217 201 A C 2.026 179.034 177.584 -0.961 0.000 1.175 201 A CA 1.676 53.193 52.037 -0.866 0.000 0.627 201 A CB -0.712 17.719 19.000 -0.949 0.000 0.815 201 A HN 0.304 nan 8.150 nan 0.000 0.443 202 H N 0.060 118.748 119.070 -0.637 0.000 2.357 202 H HA 0.103 4.660 4.556 0.001 0.000 0.301 202 H C 2.148 177.308 175.328 -0.280 0.000 1.082 202 H CA 1.671 57.482 56.048 -0.396 0.000 1.342 202 H CB -0.294 29.391 29.762 -0.129 0.000 1.389 202 H HN 0.370 nan 8.280 nan 0.000 0.511 203 A N 0.158 122.826 122.820 -0.255 0.000 1.859 203 A HA -0.141 4.179 4.320 0.001 0.000 0.217 203 A C 2.733 180.100 177.584 -0.362 0.000 1.198 203 A CA 1.908 53.748 52.037 -0.328 0.000 0.629 203 A CB -1.563 17.198 19.000 -0.397 0.000 0.830 203 A HN 0.614 nan 8.150 nan 0.000 0.446 204 G N -1.411 107.160 108.800 -0.381 0.000 2.421 204 G HA2 -0.134 3.826 3.960 0.001 0.000 0.216 204 G HA3 -0.134 3.826 3.960 0.001 0.000 0.216 204 G C 1.348 176.242 174.900 -0.011 0.000 1.171 204 G CA 1.103 46.089 45.100 -0.189 0.000 0.775 204 G HN 0.346 nan 8.290 nan 0.000 0.543 205 F N 1.432 120.988 119.950 -0.656 0.000 2.126 205 F HA -0.058 4.469 4.527 0.001 0.000 0.299 205 F C 2.478 178.024 175.800 -0.423 0.000 1.096 205 F CA 0.998 58.499 58.000 -0.832 0.000 1.255 205 F CB -1.047 37.048 39.000 -1.507 0.000 0.997 205 F HN 0.172 nan 8.300 nan 0.000 0.479 206 N N -0.083 118.529 118.700 -0.147 0.000 2.142 206 N HA -0.172 4.568 4.740 0.001 0.000 0.186 206 N C 1.797 177.423 175.510 0.193 0.000 1.023 206 N CA 1.091 54.204 53.050 0.104 0.000 0.852 206 N CB -0.519 38.017 38.487 0.082 0.000 0.998 206 N HN 0.020 nan 8.380 nan 0.000 0.424 207 F N 1.052 120.972 119.950 -0.051 0.000 2.134 207 F HA 0.021 4.548 4.527 0.001 0.000 0.299 207 F C 2.394 178.213 175.800 0.032 0.000 1.097 207 F CA 1.045 59.032 58.000 -0.022 0.000 1.264 207 F CB -1.042 37.932 39.000 -0.042 0.000 1.001 207 F HN 0.096 nan 8.300 nan 0.000 0.479 208 A N -0.299 122.696 122.820 0.291 0.000 1.933 208 A HA -0.034 4.286 4.320 0.001 0.000 0.218 208 A C 2.421 180.091 177.584 0.142 0.000 1.175 208 A CA 1.754 53.927 52.037 0.226 0.000 0.628 208 A CB -1.206 17.997 19.000 0.338 0.000 0.814 208 A HN 0.304 nan 8.150 nan 0.000 0.444 209 A N -0.339 122.557 122.820 0.127 0.000 1.872 209 A HA -0.056 4.264 4.320 0.001 0.000 0.214 209 A C 2.451 180.062 177.584 0.045 0.000 1.187 209 A CA 2.378 54.457 52.037 0.071 0.000 0.614 209 A CB -1.310 17.740 19.000 0.083 0.000 0.826 209 A HN 0.762 nan 8.150 nan 0.000 0.442 210 T N -2.138 112.433 114.554 0.029 0.000 2.951 210 T HA 0.098 4.448 4.350 0.001 0.000 0.268 210 T C 1.409 176.098 174.700 -0.017 0.000 1.073 210 T CA 1.300 63.387 62.100 -0.022 0.000 1.134 210 T CB -0.291 68.524 68.868 -0.089 0.000 0.884 210 T HN 0.251 nan 8.240 nan 0.000 0.479 211 L N 0.291 121.527 121.223 0.021 0.000 2.640 211 L HA 0.362 4.703 4.340 0.001 0.000 0.230 211 L C 0.061 177.034 176.870 0.171 0.000 1.123 211 L CA -0.146 54.749 54.840 0.091 0.000 0.900 211 L CB -0.446 41.654 42.059 0.068 0.000 1.146 211 L HN 0.277 nan 8.230 nan 0.000 0.484 212 E N 0.094 120.354 120.200 0.100 0.000 2.302 212 E HA -0.195 4.156 4.350 0.001 0.000 0.186 212 E C -0.668 175.974 176.600 0.069 0.000 1.444 212 E CA -0.098 56.341 56.400 0.066 0.000 0.671 212 E CB -1.530 28.196 29.700 0.044 0.000 1.122 212 E HN 0.359 nan 8.360 nan 0.000 0.366 213 C N 1.699 121.043 119.300 0.074 0.000 2.376 213 C HA 0.448 4.909 4.460 0.001 0.000 0.335 213 C C -1.779 173.209 174.990 -0.003 0.000 1.229 213 C CA -1.483 57.566 59.018 0.051 0.000 1.867 213 C CB 0.888 28.679 27.740 0.085 0.000 2.319 213 C HN 0.310 nan 8.230 nan 0.000 0.515 214 P HA 0.331 nan 4.420 nan 0.000 0.238 214 P C -0.671 176.586 177.300 -0.070 0.000 1.794 214 P CA 0.535 63.620 63.100 -0.024 0.000 1.088 214 P CB 0.073 31.756 31.700 -0.029 0.000 1.923 215 I N 2.643 123.138 120.570 -0.125 0.000 2.647 215 I HA 0.445 4.615 4.170 0.001 0.000 0.295 215 I C -1.030 174.904 176.117 -0.305 0.000 1.078 215 I CA -1.797 59.339 61.300 -0.272 0.000 1.048 215 I CB 2.297 40.010 38.000 -0.478 0.000 1.239 215 I HN -0.051 nan 8.210 nan 0.000 0.421 216 I N 6.926 127.332 120.570 -0.272 0.000 2.339 216 I HA 0.296 4.466 4.170 0.001 0.000 0.290 216 I C -1.082 174.900 176.117 -0.225 0.000 0.994 216 I CA -0.459 60.739 61.300 -0.170 0.000 1.191 216 I CB 1.079 39.035 38.000 -0.074 0.000 1.343 216 I HN 0.344 nan 8.210 nan 0.000 0.458 217 F N 6.355 126.327 119.950 0.037 0.000 2.411 217 F HA 0.340 4.867 4.527 0.001 0.000 0.350 217 F C -0.210 175.612 175.800 0.038 0.000 1.114 217 F CA -0.457 57.638 58.000 0.158 0.000 1.135 217 F CB 0.774 39.840 39.000 0.111 0.000 1.120 217 F HN 0.249 nan 8.300 nan 0.000 0.495 218 F N 4.618 124.535 119.950 -0.056 0.000 2.434 218 F HA 0.429 4.957 4.527 0.001 0.000 0.355 218 F C -0.677 174.774 175.800 -0.581 0.000 1.115 218 F CA -1.239 56.585 58.000 -0.293 0.000 1.010 218 F CB 0.643 39.353 39.000 -0.483 0.000 1.234 218 F HN 0.491 nan 8.300 nan 0.000 0.439 219 C N 7.461 126.343 119.300 -0.697 0.000 2.273 219 C HA 0.580 5.041 4.460 0.001 0.000 0.328 219 C C 0.134 174.947 174.990 -0.295 0.000 1.275 219 C CA -0.674 57.875 59.018 -0.782 0.000 1.704 219 C CB -0.143 27.277 27.740 -0.533 0.000 2.326 219 C HN 0.869 nan 8.230 nan 0.000 0.517 220 R N 4.599 125.055 120.500 -0.073 0.000 2.220 220 R HA 0.202 4.543 4.340 0.001 0.000 0.340 220 R C -0.203 176.104 176.300 0.012 0.000 1.076 220 R CA -0.034 56.105 56.100 0.065 0.000 0.920 220 R CB 0.223 30.614 30.300 0.152 0.000 1.062 220 R HN 0.656 nan 8.270 nan 0.000 0.469 221 N N 3.160 121.857 118.700 -0.006 0.000 2.500 221 N HA 0.005 4.746 4.740 0.001 0.000 0.236 221 N C -0.415 175.090 175.510 -0.008 0.000 1.022 221 N CA -0.347 52.713 53.050 0.016 0.000 0.935 221 N CB 0.737 39.238 38.487 0.024 0.000 1.147 221 N HN 0.534 nan 8.380 nan 0.000 0.512 222 N N 2.787 121.475 118.700 -0.019 0.000 2.234 222 N HA 0.174 4.914 4.740 0.001 0.000 0.227 222 N C 0.986 176.396 175.510 -0.166 0.000 1.151 222 N CA 0.194 53.184 53.050 -0.099 0.000 0.865 222 N CB 0.143 38.584 38.487 -0.075 0.000 1.066 222 N HN 0.583 nan 8.380 nan 0.000 0.515 223 G N -0.973 107.752 108.800 -0.126 0.000 2.253 223 G HA2 -0.270 3.690 3.960 0.001 0.000 0.251 223 G HA3 -0.270 3.690 3.960 0.001 0.000 0.251 223 G C -0.570 174.009 174.900 -0.536 0.000 0.998 223 G CA 0.458 45.393 45.100 -0.274 0.000 0.621 223 G HN 0.409 nan 8.290 nan 0.000 0.524 224 Y N -0.246 119.999 120.300 -0.091 0.000 2.544 224 Y HA 0.643 5.193 4.550 0.001 0.000 0.342 224 Y C -0.003 175.873 175.900 -0.040 0.000 1.062 224 Y CA -0.424 57.631 58.100 -0.075 0.000 1.023 224 Y CB 2.202 40.625 38.460 -0.062 0.000 1.308 224 Y HN 0.659 nan 8.280 nan 0.000 0.457 225 A N 4.389 127.267 122.820 0.098 0.000 2.328 225 A HA 0.750 5.071 4.320 0.001 0.000 0.318 225 A C 0.384 177.921 177.584 -0.078 0.000 1.347 225 A CA -0.365 51.702 52.037 0.049 0.000 0.842 225 A CB -0.490 18.525 19.000 0.025 0.000 1.148 225 A HN 0.875 nan 8.150 nan 0.000 0.499 226 I N 0.610 121.093 120.570 -0.145 0.000 4.904 226 I HA -0.469 3.701 4.170 0.001 0.000 0.038 226 I C 2.171 177.965 176.117 -0.538 0.000 0.635 226 I CA 2.133 63.231 61.300 -0.336 0.000 0.226 226 I CB -1.232 36.495 38.000 -0.454 0.000 0.330 226 I HN 0.790 nan 8.210 nan 0.000 0.150 227 S N -0.380 114.880 115.700 -0.734 0.000 2.548 227 S HA 0.120 4.591 4.470 0.001 0.000 0.215 227 S C 0.565 174.902 174.600 -0.439 0.000 0.976 227 S CA 0.458 57.897 58.200 -1.269 0.000 0.908 227 S CB -0.039 62.667 63.200 -0.823 0.000 0.781 227 S HN 0.544 nan 8.310 nan 0.000 0.519 228 T N 5.950 120.390 114.554 -0.190 0.000 2.728 228 T HA 0.427 4.778 4.350 0.001 0.000 0.296 228 T C -2.579 172.097 174.700 -0.040 0.000 0.940 228 T CA -1.316 60.734 62.100 -0.083 0.000 1.013 228 T CB 1.407 70.218 68.868 -0.095 0.000 0.912 228 T HN 0.306 nan 8.240 nan 0.000 0.484 229 P HA 0.142 nan 4.420 nan 0.000 0.274 229 P C 1.116 178.224 177.300 -0.319 0.000 1.246 229 P CA -0.393 62.513 63.100 -0.322 0.000 0.795 229 P CB 0.579 32.158 31.700 -0.203 0.000 1.006 230 T N -2.987 111.325 114.554 -0.403 0.000 2.962 230 T HA -0.131 4.219 4.350 0.001 0.000 0.270 230 T C 1.725 176.053 174.700 -0.620 0.000 1.088 230 T CA 1.471 63.255 62.100 -0.527 0.000 1.127 230 T CB -1.265 67.332 68.868 -0.452 0.000 0.883 230 T HN 0.500 nan 8.240 nan 0.000 0.493 231 S N 1.612 117.096 115.700 -0.360 0.000 2.469 231 S HA -0.067 4.404 4.470 0.001 0.000 0.238 231 S C 1.641 176.110 174.600 -0.220 0.000 0.998 231 S CA 0.815 58.860 58.200 -0.257 0.000 0.957 231 S CB -0.406 62.711 63.200 -0.140 0.000 0.764 231 S HN 0.714 nan 8.310 nan 0.000 0.514 232 E N -0.336 119.734 120.200 -0.218 0.000 2.481 232 E HA 0.162 4.513 4.350 0.001 0.000 0.198 232 E C 1.634 178.137 176.600 -0.161 0.000 1.027 232 E CA -0.035 56.275 56.400 -0.151 0.000 0.900 232 E CB 0.176 29.813 29.700 -0.105 0.000 0.993 232 E HN 0.439 nan 8.360 nan 0.000 0.482 233 Q N -0.095 119.541 119.800 -0.273 0.000 2.349 233 Q HA 0.037 4.377 4.340 0.001 0.000 0.209 233 Q C -0.530 175.430 176.000 -0.067 0.000 0.920 233 Q CA 0.741 56.432 55.803 -0.187 0.000 0.901 233 Q CB 0.468 29.079 28.738 -0.211 0.000 1.021 233 Q HN 0.246 nan 8.270 nan 0.000 0.519 234 Y N -4.874 115.412 120.300 -0.023 0.000 2.713 234 Y HA 0.645 5.195 4.550 0.001 0.000 0.335 234 Y C -0.147 175.744 175.900 -0.016 0.000 1.222 234 Y CA -1.170 56.919 58.100 -0.017 0.000 1.061 234 Y CB 0.470 38.927 38.460 -0.005 0.000 1.314 234 Y HN -0.382 nan 8.280 nan 0.000 0.453 235 R N 0.331 120.990 120.500 0.265 0.000 2.531 235 R HA 0.331 4.671 4.340 0.001 0.000 0.316 235 R C 0.460 176.869 176.300 0.182 0.000 0.955 235 R CA 0.286 56.486 56.100 0.166 0.000 1.120 235 R CB 1.231 31.570 30.300 0.064 0.000 1.361 235 R HN 1.014 nan 8.270 nan 0.000 0.534 236 G N 0.420 109.338 108.800 0.196 0.000 2.508 236 G HA2 -0.022 3.939 3.960 0.001 0.000 0.278 236 G HA3 -0.022 3.939 3.960 0.001 0.000 0.278 236 G C -0.543 174.410 174.900 0.087 0.000 1.389 236 G CA -0.225 44.928 45.100 0.089 0.000 1.050 236 G HN 0.008 nan 8.290 nan 0.000 0.522 237 D N -0.169 120.236 120.400 0.008 0.000 2.608 237 D HA 0.425 5.065 4.640 0.001 0.000 0.224 237 D C 1.276 177.508 176.300 -0.113 0.000 1.123 237 D CA 1.132 55.132 54.000 -0.000 0.000 1.030 237 D CB -0.761 40.042 40.800 0.006 0.000 1.093 237 D HN 0.861 nan 8.370 nan 0.000 0.497 238 G N 1.838 110.461 108.800 -0.294 0.000 2.601 238 G HA2 -0.335 3.625 3.960 0.001 0.000 0.261 238 G HA3 -0.335 3.625 3.960 0.001 0.000 0.261 238 G C 0.776 175.345 174.900 -0.551 0.000 1.289 238 G CA 0.052 44.767 45.100 -0.643 0.000 0.920 238 G HN 0.375 nan 8.290 nan 0.000 0.571 239 I N 1.359 121.735 120.570 -0.324 0.000 2.703 239 I HA 0.223 4.394 4.170 0.001 0.000 0.259 239 I C 3.126 179.232 176.117 -0.019 0.000 1.151 239 I CA 2.032 63.265 61.300 -0.112 0.000 1.470 239 I CB -0.827 37.191 38.000 0.030 0.000 1.112 239 I HN 0.809 nan 8.210 nan 0.000 0.437 240 A N 0.522 123.310 122.820 -0.052 0.000 1.940 240 A HA -0.135 4.185 4.320 0.001 0.000 0.219 240 A C 2.434 180.008 177.584 -0.015 0.000 1.176 240 A CA 1.767 53.785 52.037 -0.033 0.000 0.631 240 A CB -0.945 18.031 19.000 -0.041 0.000 0.814 240 A HN 0.365 nan 8.150 nan 0.000 0.446 241 A N -0.475 122.328 122.820 -0.027 0.000 2.172 241 A HA -0.071 4.249 4.320 0.001 0.000 0.216 241 A C 2.098 179.691 177.584 0.014 0.000 1.154 241 A CA 1.096 53.125 52.037 -0.013 0.000 0.701 241 A CB -0.399 18.586 19.000 -0.025 0.000 0.789 241 A HN 0.585 nan 8.150 nan 0.000 0.465 242 R N -0.847 119.689 120.500 0.061 0.000 2.153 242 R HA -0.009 4.332 4.340 0.001 0.000 0.218 242 R C 2.302 178.751 176.300 0.250 0.000 1.072 242 R CA 0.749 56.948 56.100 0.164 0.000 0.990 242 R CB -0.339 30.142 30.300 0.303 0.000 0.889 242 R HN 0.486 nan 8.270 nan 0.000 0.452 243 G N 2.322 111.210 108.800 0.145 0.000 2.414 243 G HA2 -0.158 3.802 3.960 0.001 0.000 0.215 243 G HA3 -0.158 3.802 3.960 0.001 0.000 0.215 243 G C -0.922 174.034 174.900 0.094 0.000 1.188 243 G CA 0.384 45.538 45.100 0.090 0.000 0.783 243 G HN 0.216 nan 8.290 nan 0.000 0.537 244 P HA -0.055 nan 4.420 nan 0.000 0.218 244 P C 2.055 179.346 177.300 -0.015 0.000 1.148 244 P CA 1.629 64.723 63.100 -0.009 0.000 0.822 244 P CB -0.357 31.329 31.700 -0.023 0.000 0.784 245 G N -1.698 107.076 108.800 -0.043 0.000 2.448 245 G HA2 -0.244 3.717 3.960 0.001 0.000 0.219 245 G HA3 -0.244 3.717 3.960 0.001 0.000 0.219 245 G C 0.784 175.553 174.900 -0.219 0.000 1.127 245 G CA 0.537 45.539 45.100 -0.163 0.000 0.766 245 G HN 0.293 nan 8.290 nan 0.000 0.552 246 Y N 0.014 120.320 120.300 0.009 0.000 2.466 246 Y HA 0.356 4.906 4.550 0.001 0.000 0.272 246 Y C 2.000 177.884 175.900 -0.026 0.000 1.169 246 Y CA -0.129 57.975 58.100 0.007 0.000 1.285 246 Y CB 0.361 38.843 38.460 0.038 0.000 1.078 246 Y HN 0.249 nan 8.280 nan 0.000 0.523 247 G N 1.045 109.890 108.800 0.074 0.000 2.147 247 G HA2 -0.293 3.667 3.960 0.001 0.000 0.244 247 G HA3 -0.293 3.667 3.960 0.001 0.000 0.244 247 G C -0.086 174.792 174.900 -0.036 0.000 1.005 247 G CA -0.009 45.096 45.100 0.008 0.000 0.713 247 G HN 0.330 nan 8.290 nan 0.000 0.515 248 I N 1.612 122.160 120.570 -0.036 0.000 2.336 248 I HA 0.329 4.500 4.170 0.001 0.000 0.292 248 I C 1.020 177.015 176.117 -0.202 0.000 0.991 248 I CA -1.024 60.191 61.300 -0.141 0.000 1.227 248 I CB 1.124 39.041 38.000 -0.139 0.000 1.366 248 I HN -0.024 nan 8.210 nan 0.000 0.466 249 M N 4.972 124.344 119.600 -0.381 0.000 2.269 249 M HA 0.134 4.614 4.480 0.001 0.000 0.350 249 M C -0.081 176.096 176.300 -0.204 0.000 1.429 249 M CA 0.809 55.893 55.300 -0.359 0.000 1.063 249 M CB -0.147 32.019 32.600 -0.723 0.000 1.841 249 M HN 0.510 nan 8.290 nan 0.000 0.455 250 S N 3.895 119.545 115.700 -0.082 0.000 2.570 250 S HA 0.859 5.330 4.470 0.001 0.000 0.286 250 S C -0.710 173.881 174.600 -0.013 0.000 1.099 250 S CA -0.798 57.377 58.200 -0.041 0.000 0.913 250 S CB 2.865 66.033 63.200 -0.054 0.000 1.085 250 S HN 0.740 nan 8.310 nan 0.000 0.480 251 I N 1.059 121.618 120.570 -0.019 0.000 2.841 251 I HA 0.514 4.685 4.170 0.001 0.000 0.298 251 I C -1.406 174.690 176.117 -0.034 0.000 1.304 251 I CA -0.657 60.630 61.300 -0.022 0.000 1.019 251 I CB 1.980 39.965 38.000 -0.025 0.000 1.282 251 I HN 0.617 nan 8.210 nan 0.000 0.432 252 R N 5.778 126.276 120.500 -0.004 0.000 2.562 252 R HA 0.816 5.157 4.340 0.001 0.000 0.298 252 R C -1.643 174.697 176.300 0.067 0.000 0.961 252 R CA -0.526 55.575 56.100 0.001 0.000 0.881 252 R CB 1.884 32.194 30.300 0.017 0.000 1.159 252 R HN 0.479 nan 8.270 nan 0.000 0.450 253 V N -0.167 119.778 119.914 0.052 0.000 3.040 253 V HA 0.434 4.555 4.120 0.001 0.000 0.312 253 V C -0.791 175.354 176.094 0.085 0.000 1.115 253 V CA -1.112 61.266 62.300 0.130 0.000 0.998 253 V CB 1.912 33.835 31.823 0.167 0.000 1.042 253 V HN 0.779 nan 8.190 nan 0.000 0.433 254 D N 2.082 122.532 120.400 0.082 0.000 2.344 254 D HA 0.294 4.935 4.640 0.001 0.000 0.253 254 D C 1.244 177.590 176.300 0.078 0.000 1.255 254 D CA 0.813 54.859 54.000 0.077 0.000 0.894 254 D CB 1.177 42.009 40.800 0.052 0.000 1.067 254 D HN 0.925 nan 8.370 nan 0.000 0.492 255 G N 3.662 112.511 108.800 0.082 0.000 2.679 255 G HA2 -0.195 3.765 3.960 0.001 0.000 0.212 255 G HA3 -0.195 3.765 3.960 0.001 0.000 0.212 255 G C 1.116 176.056 174.900 0.067 0.000 1.137 255 G CA -0.138 45.020 45.100 0.096 0.000 0.787 255 G HN 0.421 nan 8.290 nan 0.000 0.534 256 N N 0.726 119.466 118.700 0.068 0.000 2.322 256 N HA 0.066 4.806 4.740 0.001 0.000 0.194 256 N C -0.529 174.996 175.510 0.026 0.000 1.126 256 N CA 0.117 53.199 53.050 0.053 0.000 0.845 256 N CB 0.591 39.149 38.487 0.118 0.000 0.976 256 N HN 0.182 nan 8.380 nan 0.000 0.475 257 D N 0.656 121.062 120.400 0.011 0.000 2.461 257 D HA 0.068 4.708 4.640 0.001 0.000 0.240 257 D C 1.438 177.693 176.300 -0.074 0.000 1.094 257 D CA -0.477 53.497 54.000 -0.044 0.000 0.868 257 D CB 1.368 42.150 40.800 -0.029 0.000 1.062 257 D HN -0.096 nan 8.370 nan 0.000 0.530 258 V N 2.285 122.074 119.914 -0.208 0.000 2.490 258 V HA -0.163 3.957 4.120 0.001 0.000 0.250 258 V C 1.817 177.836 176.094 -0.126 0.000 1.061 258 V CA 1.128 63.298 62.300 -0.215 0.000 1.064 258 V CB -1.068 30.532 31.823 -0.372 0.000 0.670 258 V HN 0.309 nan 8.190 nan 0.000 0.461 259 F N 1.855 121.784 119.950 -0.035 0.000 2.206 259 F HA 0.242 4.769 4.527 0.001 0.000 0.298 259 F C 2.713 178.552 175.800 0.066 0.000 1.090 259 F CA 0.837 58.823 58.000 -0.024 0.000 1.323 259 F CB -1.389 37.514 39.000 -0.162 0.000 1.028 259 F HN 0.242 nan 8.300 nan 0.000 0.492 260 A N -0.008 122.891 122.820 0.133 0.000 1.898 260 A HA -0.089 4.232 4.320 0.001 0.000 0.216 260 A C 2.420 180.163 177.584 0.264 0.000 1.181 260 A CA 1.803 53.879 52.037 0.065 0.000 0.620 260 A CB -1.181 17.719 19.000 -0.167 0.000 0.819 260 A HN 0.163 nan 8.150 nan 0.000 0.442 261 V N -1.382 118.664 119.914 0.220 0.000 2.295 261 V HA -0.279 3.841 4.120 0.001 0.000 0.246 261 V C 2.336 178.591 176.094 0.268 0.000 1.049 261 V CA 2.118 64.581 62.300 0.271 0.000 1.024 261 V CB -1.035 30.948 31.823 0.267 0.000 0.648 261 V HN 0.714 nan 8.190 nan 0.000 0.447 262 Y N 1.835 122.224 120.300 0.149 0.000 2.097 262 Y HA -0.283 4.268 4.550 0.001 0.000 0.282 262 Y C 2.554 178.534 175.900 0.133 0.000 1.152 262 Y CA 2.276 60.450 58.100 0.124 0.000 1.136 262 Y CB -0.357 38.190 38.460 0.144 0.000 0.975 262 Y HN 0.286 nan 8.280 nan 0.000 0.498 263 N N 0.451 119.324 118.700 0.288 0.000 2.069 263 N HA -0.193 4.548 4.740 0.001 0.000 0.191 263 N C 1.977 177.508 175.510 0.034 0.000 1.031 263 N CA 1.640 54.800 53.050 0.183 0.000 0.852 263 N CB -0.919 37.786 38.487 0.364 0.000 1.018 263 N HN 0.546 nan 8.380 nan 0.000 0.423 264 A N 0.119 123.009 122.820 0.117 0.000 1.902 264 A HA -0.113 4.207 4.320 0.001 0.000 0.217 264 A C 2.343 179.898 177.584 -0.049 0.000 1.181 264 A CA 2.031 54.080 52.037 0.019 0.000 0.623 264 A CB -1.065 17.988 19.000 0.089 0.000 0.818 264 A HN 0.326 nan 8.150 nan 0.000 0.443 265 T N -0.516 114.025 114.554 -0.021 0.000 2.821 265 T HA -0.097 4.253 4.350 0.001 0.000 0.267 265 T C 2.023 176.600 174.700 -0.205 0.000 1.046 265 T CA 1.749 63.813 62.100 -0.061 0.000 1.139 265 T CB -0.124 68.743 68.868 -0.002 0.000 0.871 265 T HN 0.496 nan 8.240 nan 0.000 0.454 266 K N 1.416 121.624 120.400 -0.319 0.000 2.057 266 K HA -0.067 4.254 4.320 0.001 0.000 0.206 266 K C 2.212 178.661 176.600 -0.251 0.000 1.050 266 K CA 1.345 57.420 56.287 -0.353 0.000 0.935 266 K CB -0.198 31.998 32.500 -0.507 0.000 0.715 266 K HN 0.192 nan 8.250 nan 0.000 0.439 267 E N -0.021 120.040 120.200 -0.231 0.000 2.072 267 E HA -0.000 4.350 4.350 0.001 0.000 0.190 267 E C 1.688 178.038 176.600 -0.418 0.000 0.982 267 E CA 1.380 57.635 56.400 -0.242 0.000 0.803 267 E CB -0.410 29.179 29.700 -0.186 0.000 0.755 267 E HN 0.304 nan 8.360 nan 0.000 0.453 268 A N 1.432 123.969 122.820 -0.471 0.000 1.883 268 A HA -0.236 4.085 4.320 0.001 0.000 0.217 268 A C 2.322 179.517 177.584 -0.648 0.000 1.186 268 A CA 1.833 53.377 52.037 -0.823 0.000 0.624 268 A CB -0.667 18.080 19.000 -0.421 0.000 0.822 268 A HN 0.200 nan 8.150 nan 0.000 0.444 269 R N -0.343 119.945 120.500 -0.352 0.000 2.073 269 R HA -0.136 4.205 4.340 0.001 0.000 0.234 269 R C 2.453 178.621 176.300 -0.220 0.000 1.134 269 R CA 1.726 57.685 56.100 -0.235 0.000 0.952 269 R CB -0.471 29.728 30.300 -0.168 0.000 0.850 269 R HN 0.617 nan 8.270 nan 0.000 0.433 270 R N 0.388 120.755 120.500 -0.222 0.000 2.083 270 R HA -0.135 4.205 4.340 0.001 0.000 0.237 270 R C 2.349 178.552 176.300 -0.163 0.000 1.137 270 R CA 1.811 57.815 56.100 -0.161 0.000 0.951 270 R CB -0.102 30.113 30.300 -0.140 0.000 0.851 270 R HN 0.222 nan 8.270 nan 0.000 0.434 271 R N -0.446 119.893 120.500 -0.269 0.000 2.090 271 R HA 0.008 4.348 4.340 0.001 0.000 0.228 271 R C 2.345 178.629 176.300 -0.027 0.000 1.110 271 R CA 1.014 57.012 56.100 -0.171 0.000 0.973 271 R CB -0.230 29.925 30.300 -0.241 0.000 0.869 271 R HN 0.252 nan 8.270 nan 0.000 0.440 272 A N 0.856 123.592 122.820 -0.140 0.000 1.902 272 A HA -0.113 4.208 4.320 0.001 0.000 0.217 272 A C 2.324 179.923 177.584 0.026 0.000 1.181 272 A CA 1.396 53.491 52.037 0.097 0.000 0.623 272 A CB -0.458 18.567 19.000 0.042 0.000 0.818 272 A HN 0.101 nan 8.150 nan 0.000 0.443 273 V N -0.353 119.539 119.914 -0.037 0.000 2.379 273 V HA -0.157 3.963 4.120 0.001 0.000 0.245 273 V C 3.024 179.106 176.094 -0.020 0.000 1.044 273 V CA 1.719 63.999 62.300 -0.034 0.000 1.036 273 V CB -1.177 30.616 31.823 -0.051 0.000 0.664 273 V HN 0.599 nan 8.190 nan 0.000 0.453 274 A N -0.197 122.612 122.820 -0.019 0.000 1.902 274 A HA -0.210 4.111 4.320 0.001 0.000 0.217 274 A C 2.082 179.670 177.584 0.008 0.000 1.181 274 A CA 1.955 53.987 52.037 -0.009 0.000 0.623 274 A CB -0.299 18.696 19.000 -0.009 0.000 0.818 274 A HN 0.636 nan 8.150 nan 0.000 0.443 275 E N -1.037 119.183 120.200 0.033 0.000 2.489 275 E HA 0.066 4.416 4.350 0.001 0.000 0.204 275 E C -0.566 176.056 176.600 0.036 0.000 1.006 275 E CA -0.264 56.163 56.400 0.045 0.000 0.936 275 E CB 0.252 30.005 29.700 0.088 0.000 1.002 275 E HN 0.454 nan 8.360 nan 0.000 0.488 276 N N 2.718 121.436 118.700 0.030 0.000 2.688 276 N HA -0.196 4.544 4.740 0.001 0.000 0.258 276 N C -0.933 174.594 175.510 0.030 0.000 1.016 276 N CA 1.270 54.330 53.050 0.016 0.000 0.747 276 N CB -1.170 37.310 38.487 -0.012 0.000 0.895 276 N HN 0.511 nan 8.380 nan 0.000 0.543 277 Q N -1.438 118.400 119.800 0.064 0.000 2.379 277 Q HA 0.657 4.997 4.340 0.001 0.000 0.278 277 Q C -3.258 172.765 176.000 0.038 0.000 1.068 277 Q CA -1.696 54.120 55.803 0.022 0.000 0.816 277 Q CB 3.375 32.093 28.738 -0.033 0.000 1.387 277 Q HN -0.085 nan 8.270 nan 0.000 0.413 278 P HA 0.280 nan 4.420 nan 0.000 0.277 278 P C -1.269 175.916 177.300 -0.192 0.000 1.240 278 P CA -0.109 62.959 63.100 -0.053 0.000 0.798 278 P CB 0.499 32.201 31.700 0.003 0.000 0.979 279 F N 1.019 120.920 119.950 -0.081 0.000 2.563 279 F HA 0.500 5.027 4.527 0.001 0.000 0.316 279 F C -0.010 175.779 175.800 -0.019 0.000 1.076 279 F CA -0.953 57.015 58.000 -0.054 0.000 0.921 279 F CB 1.844 40.801 39.000 -0.071 0.000 1.209 279 F HN 0.077 nan 8.300 nan 0.000 0.462 280 L N 3.993 125.272 121.223 0.093 0.000 2.362 280 L HA 0.719 5.059 4.340 0.001 0.000 0.275 280 L C -1.418 175.438 176.870 -0.024 0.000 0.998 280 L CA -0.416 54.441 54.840 0.027 0.000 0.820 280 L CB 1.326 43.303 42.059 -0.137 0.000 1.270 280 L HN 0.489 nan 8.230 nan 0.000 0.415 281 I N 4.303 124.800 120.570 -0.123 0.000 2.418 281 I HA 0.394 4.565 4.170 0.001 0.000 0.287 281 I C -0.613 175.231 176.117 -0.455 0.000 1.008 281 I CA -0.469 60.663 61.300 -0.280 0.000 1.104 281 I CB 1.946 39.718 38.000 -0.380 0.000 1.264 281 I HN 0.637 nan 8.210 nan 0.000 0.438 282 E N 5.954 125.972 120.200 -0.304 0.000 2.113 282 E HA 0.623 4.974 4.350 0.001 0.000 0.273 282 E C -0.918 175.526 176.600 -0.261 0.000 0.924 282 E CA -0.698 55.529 56.400 -0.289 0.000 0.764 282 E CB 1.420 31.036 29.700 -0.140 0.000 1.104 282 E HN 0.707 nan 8.360 nan 0.000 0.406 283 A N 6.411 129.038 122.820 -0.322 0.000 2.260 283 A HA 0.385 4.706 4.320 0.001 0.000 0.312 283 A C -0.250 177.314 177.584 -0.034 0.000 1.321 283 A CA -0.719 51.234 52.037 -0.140 0.000 0.928 283 A CB 0.363 19.347 19.000 -0.027 0.000 1.158 283 A HN 0.628 nan 8.150 nan 0.000 0.542 284 M N 3.530 123.131 119.600 0.003 0.000 2.143 284 M HA 0.322 4.803 4.480 0.001 0.000 0.348 284 M C 0.431 176.737 176.300 0.009 0.000 1.375 284 M CA 0.345 55.656 55.300 0.018 0.000 1.124 284 M CB -0.246 32.389 32.600 0.057 0.000 1.669 284 M HN 0.836 nan 8.290 nan 0.000 0.469 285 T N 0.100 114.625 114.554 -0.049 0.000 2.618 285 T HA 0.710 5.060 4.350 0.001 0.000 0.286 285 T C -1.566 172.982 174.700 -0.252 0.000 1.027 285 T CA -0.763 61.269 62.100 -0.114 0.000 1.063 285 T CB 2.028 70.867 68.868 -0.048 0.000 1.440 285 T HN 0.531 nan 8.240 nan 0.000 0.505 286 Y N -0.005 120.020 120.300 -0.460 0.000 2.441 286 Y HA 0.562 5.113 4.550 0.001 0.000 0.334 286 Y C -0.357 175.402 175.900 -0.234 0.000 1.061 286 Y CA -0.960 56.813 58.100 -0.545 0.000 1.032 286 Y CB 1.787 39.436 38.460 -1.351 0.000 1.266 286 Y HN 0.755 nan 8.280 nan 0.000 0.441 287 R N 6.981 127.136 120.500 -0.575 0.000 2.351 287 R HA 0.264 4.604 4.340 0.001 0.000 0.321 287 R C 0.397 176.622 176.300 -0.126 0.000 1.182 287 R CA 0.295 56.248 56.100 -0.246 0.000 1.011 287 R CB -0.059 30.142 30.300 -0.165 0.000 1.048 287 R HN 0.991 nan 8.270 nan 0.000 0.490 288 I N 2.333 122.979 120.570 0.126 0.000 2.353 288 I HA -0.080 4.091 4.170 0.001 0.000 0.248 288 I C 1.568 177.764 176.117 0.132 0.000 1.119 288 I CA 0.818 62.271 61.300 0.256 0.000 1.417 288 I CB -0.245 37.912 38.000 0.261 0.000 1.078 288 I HN 0.602 nan 8.210 nan 0.000 0.421 289 G N -0.609 108.266 108.800 0.126 0.000 2.621 289 G HA2 0.162 4.122 3.960 0.001 0.000 0.271 289 G HA3 0.162 4.122 3.960 0.001 0.000 0.271 289 G C -0.565 174.266 174.900 -0.115 0.000 1.236 289 G CA -0.364 44.751 45.100 0.025 0.000 0.958 289 G HN 0.288 nan 8.290 nan 0.000 0.512 290 H N -1.715 117.368 119.070 0.023 0.000 2.822 290 H HA 0.044 4.600 4.556 0.001 0.000 0.373 290 H C 1.333 176.695 175.328 0.057 0.000 1.223 290 H CA 0.724 56.801 56.048 0.049 0.000 1.436 290 H CB 0.744 30.552 29.762 0.077 0.000 1.439 290 H HN 0.771 nan 8.280 nan 0.000 0.618 291 H N 0.403 119.597 119.070 0.206 0.000 2.352 291 H HA -0.096 4.460 4.556 0.001 0.000 0.299 291 H C 0.201 175.562 175.328 0.054 0.000 1.097 291 H CA 1.458 57.583 56.048 0.128 0.000 1.311 291 H CB 0.319 30.169 29.762 0.147 0.000 1.377 291 H HN 0.532 nan 8.280 nan 0.000 0.504 292 S N -3.198 112.481 115.700 -0.036 0.000 2.683 292 S HA 0.114 4.585 4.470 0.001 0.000 0.269 292 S C 0.954 175.549 174.600 -0.009 0.000 1.165 292 S CA -0.234 57.852 58.200 -0.190 0.000 0.840 292 S CB 0.542 63.631 63.200 -0.186 0.000 1.169 292 S HN 0.330 nan 8.310 nan 0.000 0.490 293 T N -0.643 113.808 114.554 -0.172 0.000 3.098 293 T HA 0.090 4.441 4.350 0.001 0.000 0.266 293 T C 1.252 175.944 174.700 -0.014 0.000 1.145 293 T CA 1.250 63.299 62.100 -0.086 0.000 1.092 293 T CB -0.635 68.083 68.868 -0.249 0.000 0.908 293 T HN 0.489 nan 8.240 nan 0.000 0.526 294 S N 1.028 116.777 115.700 0.082 0.000 2.575 294 S HA 0.189 4.660 4.470 0.001 0.000 0.215 294 S C 0.148 174.811 174.600 0.105 0.000 0.966 294 S CA -0.353 57.919 58.200 0.121 0.000 0.911 294 S CB -0.052 63.273 63.200 0.209 0.000 0.780 294 S HN 0.648 nan 8.310 nan 0.000 0.514 295 D N 1.772 122.238 120.400 0.111 0.000 2.278 295 D HA 0.326 4.967 4.640 0.001 0.000 0.245 295 D C -1.386 174.888 176.300 -0.043 0.000 1.052 295 D CA -0.517 53.564 54.000 0.134 0.000 0.834 295 D CB 1.228 42.206 40.800 0.296 0.000 1.194 295 D HN -0.146 nan 8.370 nan 0.000 0.481 296 D N 1.785 122.162 120.400 -0.037 0.000 2.472 296 D HA 0.110 4.751 4.640 0.001 0.000 0.234 296 D C 0.737 176.998 176.300 -0.065 0.000 1.088 296 D CA -0.477 53.431 54.000 -0.153 0.000 0.882 296 D CB 0.891 41.626 40.800 -0.109 0.000 1.037 296 D HN 0.222 nan 8.370 nan 0.000 0.520 297 S N 1.729 117.467 115.700 0.064 0.000 2.474 297 S HA -0.177 4.294 4.470 0.001 0.000 0.235 297 S C 1.775 175.958 174.600 -0.695 0.000 0.997 297 S CA 0.937 58.825 58.200 -0.521 0.000 0.949 297 S CB -0.432 62.637 63.200 -0.220 0.000 0.766 297 S HN 0.379 nan 8.310 nan 0.000 0.517 298 S N 1.900 117.455 115.700 -0.243 0.000 2.469 298 S HA 0.136 4.606 4.470 0.001 0.000 0.238 298 S C 1.899 176.389 174.600 -0.184 0.000 0.998 298 S CA 0.589 58.685 58.200 -0.173 0.000 0.957 298 S CB -0.756 62.420 63.200 -0.040 0.000 0.764 298 S HN 0.785 nan 8.310 nan 0.000 0.514 299 A N 0.901 123.593 122.820 -0.213 0.000 2.125 299 A HA 0.088 4.409 4.320 0.001 0.000 0.219 299 A C 1.612 179.211 177.584 0.026 0.000 1.156 299 A CA 1.102 53.101 52.037 -0.063 0.000 0.671 299 A CB -0.702 18.322 19.000 0.040 0.000 0.794 299 A HN 1.058 nan 8.150 nan 0.000 0.459 300 Y N -2.396 117.917 120.300 0.022 0.000 2.729 300 Y HA 0.471 5.022 4.550 0.001 0.000 0.266 300 Y C 0.054 175.976 175.900 0.037 0.000 1.064 300 Y CA -0.568 57.550 58.100 0.030 0.000 1.251 300 Y CB -0.215 38.260 38.460 0.024 0.000 1.379 300 Y HN 0.355 nan 8.280 nan 0.000 0.569 308 Y N 0.807 121.030 120.300 -0.128 0.000 2.193 308 Y HA -0.156 4.395 4.550 0.001 0.000 0.285 308 Y C 1.537 177.241 175.900 -0.327 0.000 1.166 308 Y CA 1.951 59.884 58.100 -0.278 0.000 1.181 308 Y CB -0.066 38.129 38.460 -0.441 0.000 0.976 308 Y HN 0.663 nan 8.280 nan 0.000 0.520 309 W N 0.550 121.739 121.300 -0.185 0.000 2.381 309 W HA -0.102 4.559 4.660 0.001 0.000 0.301 309 W C 2.318 178.756 176.519 -0.135 0.000 1.205 309 W CA 1.471 58.677 57.345 -0.232 0.000 1.285 309 W CB -0.604 28.714 29.460 -0.236 0.000 1.133 309 W HN 0.133 nan 8.180 nan 0.000 0.521 310 D N 0.014 120.504 120.400 0.150 0.000 2.144 310 D HA -0.132 4.509 4.640 0.001 0.000 0.200 310 D C 1.600 177.936 176.300 0.060 0.000 0.978 310 D CA 1.379 55.480 54.000 0.168 0.000 0.833 310 D CB 0.085 40.946 40.800 0.102 0.000 0.961 310 D HN 0.046 nan 8.370 nan 0.000 0.470 311 K N -1.042 119.324 120.400 -0.057 0.000 2.367 311 K HA 0.211 4.532 4.320 0.001 0.000 0.195 311 K C 1.634 178.143 176.600 -0.151 0.000 1.060 311 K CA 0.181 56.417 56.287 -0.085 0.000 1.022 311 K CB 0.609 33.063 32.500 -0.076 0.000 0.894 311 K HN 0.108 nan 8.250 nan 0.000 0.540 312 Q N -0.234 119.363 119.800 -0.339 0.000 2.280 312 Q HA 0.062 4.403 4.340 0.001 0.000 0.244 312 Q C -0.460 175.278 176.000 -0.436 0.000 0.847 312 Q CA 0.253 55.780 55.803 -0.460 0.000 0.945 312 Q CB 1.106 29.383 28.738 -0.769 0.000 1.115 312 Q HN -0.008 nan 8.270 nan 0.000 0.513 313 D N 0.420 120.606 120.400 -0.356 0.000 2.823 313 D HA 0.062 4.702 4.640 0.001 0.000 0.255 313 D C -1.668 174.720 176.300 0.147 0.000 1.257 313 D CA -0.130 53.811 54.000 -0.099 0.000 0.803 313 D CB 0.193 40.884 40.800 -0.182 0.000 1.384 313 D HN 0.076 nan 8.370 nan 0.000 0.541 314 H N 2.216 121.320 119.070 0.057 0.000 2.469 314 H HA 0.351 4.908 4.556 0.001 0.000 0.342 314 H C -1.796 173.574 175.328 0.070 0.000 1.115 314 H CA -1.836 54.264 56.048 0.087 0.000 1.204 314 H CB 2.450 32.238 29.762 0.042 0.000 1.492 314 H HN 0.041 nan 8.280 nan 0.000 0.499 315 P HA -0.110 nan 4.420 nan 0.000 0.218 315 P C 1.583 178.998 177.300 0.191 0.000 1.148 315 P CA 1.000 64.154 63.100 0.090 0.000 0.822 315 P CB 0.670 32.356 31.700 -0.024 0.000 0.784 316 I N -0.479 120.347 120.570 0.425 0.000 2.286 316 I HA -0.150 4.021 4.170 0.001 0.000 0.245 316 I C 2.740 178.955 176.117 0.164 0.000 1.104 316 I CA 1.329 62.771 61.300 0.236 0.000 1.397 316 I CB -0.625 37.452 38.000 0.127 0.000 1.072 316 I HN 0.023 nan 8.210 nan 0.000 0.417 317 S N 0.760 116.524 115.700 0.106 0.000 2.383 317 S HA -0.203 4.267 4.470 0.001 0.000 0.227 317 S C 2.250 176.829 174.600 -0.034 0.000 1.026 317 S CA 1.306 59.486 58.200 -0.033 0.000 0.981 317 S CB -0.203 62.995 63.200 -0.004 0.000 0.818 317 S HN 0.284 nan 8.310 nan 0.000 0.472 318 R N -0.118 120.456 120.500 0.123 0.000 2.073 318 R HA -0.063 4.278 4.340 0.001 0.000 0.234 318 R C 2.313 178.681 176.300 0.113 0.000 1.134 318 R CA 1.625 57.827 56.100 0.169 0.000 0.952 318 R CB -0.514 29.854 30.300 0.113 0.000 0.850 318 R HN 0.449 nan 8.270 nan 0.000 0.433 319 L N 1.315 122.569 121.223 0.050 0.000 2.046 319 L HA -0.156 4.184 4.340 0.001 0.000 0.208 319 L C 2.414 179.280 176.870 -0.007 0.000 1.077 319 L CA 1.752 56.605 54.840 0.022 0.000 0.747 319 L CB -0.595 41.480 42.059 0.028 0.000 0.896 319 L HN 0.107 nan 8.230 nan 0.000 0.432 320 R N -1.691 118.753 120.500 -0.094 0.000 2.091 320 R HA -0.204 4.137 4.340 0.001 0.000 0.238 320 R C 2.349 178.561 176.300 -0.148 0.000 1.136 320 R CA 1.581 57.507 56.100 -0.291 0.000 0.959 320 R CB -0.354 29.818 30.300 -0.214 0.000 0.856 320 R HN 0.521 nan 8.270 nan 0.000 0.437 321 H N -0.976 118.106 119.070 0.019 0.000 2.387 321 H HA -0.200 4.356 4.556 0.001 0.000 0.299 321 H C 1.776 177.112 175.328 0.013 0.000 1.099 321 H CA 1.776 57.837 56.048 0.022 0.000 1.315 321 H CB -0.611 29.174 29.762 0.038 0.000 1.380 321 H HN 0.348 nan 8.280 nan 0.000 0.513 322 Y N 1.413 121.756 120.300 0.072 0.000 2.145 322 Y HA -0.182 4.368 4.550 0.001 0.000 0.286 322 Y C 2.546 178.406 175.900 -0.066 0.000 1.145 322 Y CA 1.105 59.217 58.100 0.021 0.000 1.148 322 Y CB -0.612 37.910 38.460 0.104 0.000 0.981 322 Y HN 0.005 nan 8.280 nan 0.000 0.507 323 L N -0.455 120.729 121.223 -0.065 0.000 2.013 323 L HA -0.299 4.042 4.340 0.001 0.000 0.212 323 L C 2.498 179.299 176.870 -0.116 0.000 1.073 323 L CA 1.632 56.419 54.840 -0.089 0.000 0.753 323 L CB -0.870 41.140 42.059 -0.083 0.000 0.890 323 L HN 0.298 nan 8.230 nan 0.000 0.432 324 L N -0.266 120.929 121.223 -0.047 0.000 2.043 324 L HA -0.254 4.087 4.340 0.001 0.000 0.212 324 L C 2.902 179.694 176.870 -0.131 0.000 1.075 324 L CA 1.771 56.602 54.840 -0.015 0.000 0.752 324 L CB -0.757 41.331 42.059 0.047 0.000 0.891 324 L HN 0.431 nan 8.230 nan 0.000 0.432 325 S N -1.158 114.404 115.700 -0.230 0.000 2.399 325 S HA -0.190 4.280 4.470 0.001 0.000 0.231 325 S C 1.880 176.226 174.600 -0.422 0.000 1.022 325 S CA 0.788 58.819 58.200 -0.282 0.000 0.983 325 S CB -0.226 62.801 63.200 -0.288 0.000 0.803 325 S HN 0.409 nan 8.310 nan 0.000 0.480 326 Q N 0.710 120.087 119.800 -0.704 0.000 2.432 326 Q HA 0.247 4.588 4.340 0.001 0.000 0.205 326 Q C 1.521 177.199 176.000 -0.536 0.000 0.945 326 Q CA 0.762 55.994 55.803 -0.951 0.000 0.924 326 Q CB -0.327 27.094 28.738 -2.196 0.000 1.016 326 Q HN 0.846 nan 8.270 nan 0.000 0.503 327 G N -0.040 108.618 108.800 -0.236 0.000 2.149 327 G HA2 -0.181 3.779 3.960 0.001 0.000 0.235 327 G HA3 -0.181 3.779 3.960 0.001 0.000 0.235 327 G C 0.046 175.128 174.900 0.303 0.000 1.018 327 G CA 0.237 45.359 45.100 0.036 0.000 0.728 327 G HN 0.285 nan 8.290 nan 0.000 0.508 328 W N -0.683 120.631 121.300 0.023 0.000 3.278 328 W HA 0.567 5.228 4.660 0.001 0.000 0.308 328 W C 1.001 177.671 176.519 0.252 0.000 1.253 328 W CA -1.071 56.325 57.345 0.085 0.000 1.759 328 W CB -0.176 29.309 29.460 0.041 0.000 1.093 328 W HN 0.355 nan 8.180 nan 0.000 0.648 329 W N 1.533 122.894 121.300 0.101 0.000 3.146 329 W HA 0.290 4.950 4.660 0.001 0.000 0.319 329 W C -1.516 175.002 176.519 -0.001 0.000 1.258 329 W CA -0.641 56.710 57.345 0.011 0.000 1.189 329 W CB 1.647 31.056 29.460 -0.086 0.000 1.412 329 W HN -0.128 nan 8.180 nan 0.000 0.567 330 D N -0.569 119.650 120.400 -0.301 0.000 2.692 330 D HA 0.163 4.804 4.640 0.001 0.000 0.303 330 D C 0.280 176.402 176.300 -0.296 0.000 1.278 330 D CA -0.427 53.458 54.000 -0.192 0.000 0.852 330 D CB 0.704 41.424 40.800 -0.134 0.000 1.375 330 D HN 0.339 nan 8.370 nan 0.000 0.453 331 E N -0.261 119.851 120.200 -0.145 0.000 2.150 331 E HA -0.179 4.172 4.350 0.001 0.000 0.193 331 E C 1.301 177.815 176.600 -0.143 0.000 0.985 331 E CA 1.011 57.349 56.400 -0.103 0.000 0.814 331 E CB 0.157 29.830 29.700 -0.045 0.000 0.752 331 E HN 0.661 nan 8.360 nan 0.000 0.466 332 E N 1.264 121.361 120.200 -0.171 0.000 2.072 332 E HA -0.211 4.140 4.350 0.001 0.000 0.191 332 E C 2.068 178.528 176.600 -0.233 0.000 0.985 332 E CA 1.044 57.350 56.400 -0.157 0.000 0.801 332 E CB 0.130 29.753 29.700 -0.128 0.000 0.750 332 E HN 0.224 nan 8.360 nan 0.000 0.452 333 Q N -0.050 119.476 119.800 -0.457 0.000 2.119 333 Q HA -0.212 4.128 4.340 0.001 0.000 0.201 333 Q C 2.049 177.697 176.000 -0.586 0.000 0.972 333 Q CA 1.488 56.852 55.803 -0.731 0.000 0.847 333 Q CB -0.038 27.820 28.738 -1.468 0.000 0.903 333 Q HN 0.190 nan 8.270 nan 0.000 0.433 334 E N 1.404 121.319 120.200 -0.476 0.000 2.051 334 E HA -0.180 4.170 4.350 0.001 0.000 0.192 334 E C 1.532 178.253 176.600 0.203 0.000 0.991 334 E CA 1.505 58.012 56.400 0.178 0.000 0.799 334 E CB 0.100 29.947 29.700 0.245 0.000 0.748 334 E HN 0.164 nan 8.360 nan 0.000 0.449 335 K N 0.010 120.439 120.400 0.049 0.000 2.009 335 K HA -0.133 4.187 4.320 0.001 0.000 0.210 335 K C 2.228 178.861 176.600 0.055 0.000 1.049 335 K CA 1.437 57.748 56.287 0.040 0.000 0.929 335 K CB -0.355 32.144 32.500 -0.003 0.000 0.714 335 K HN 0.222 nan 8.250 nan 0.000 0.440 336 A N 1.248 124.096 122.820 0.047 0.000 1.933 336 A HA -0.198 4.123 4.320 0.001 0.000 0.218 336 A C 1.940 179.637 177.584 0.189 0.000 1.175 336 A CA 1.264 53.349 52.037 0.080 0.000 0.628 336 A CB -0.901 18.131 19.000 0.053 0.000 0.814 336 A HN 0.687 nan 8.150 nan 0.000 0.444 337 W N 0.475 121.838 121.300 0.105 0.000 2.409 337 W HA -0.123 4.538 4.660 0.001 0.000 0.299 337 W C 2.246 178.850 176.519 0.141 0.000 1.203 337 W CA 1.224 58.690 57.345 0.203 0.000 1.298 337 W CB -0.229 29.515 29.460 0.474 0.000 1.127 337 W HN 0.369 nan 8.180 nan 0.000 0.528 338 R N 1.280 121.770 120.500 -0.017 0.000 2.096 338 R HA -0.273 4.068 4.340 0.001 0.000 0.240 338 R C 2.465 178.640 176.300 -0.207 0.000 1.139 338 R CA 2.626 58.624 56.100 -0.170 0.000 0.952 338 R CB -0.574 29.716 30.300 -0.017 0.000 0.854 338 R HN 0.085 nan 8.270 nan 0.000 0.436 339 K N 0.109 120.446 120.400 -0.104 0.000 2.026 339 K HA -0.246 4.074 4.320 0.001 0.000 0.208 339 K C 2.202 178.728 176.600 -0.123 0.000 1.048 339 K CA 1.933 58.166 56.287 -0.091 0.000 0.929 339 K CB -0.136 32.344 32.500 -0.034 0.000 0.713 339 K HN 0.264 nan 8.250 nan 0.000 0.439 340 Q N 0.404 120.134 119.800 -0.115 0.000 2.079 340 Q HA -0.157 4.184 4.340 0.001 0.000 0.200 340 Q C 2.030 177.872 176.000 -0.264 0.000 0.974 340 Q CA 2.106 57.849 55.803 -0.101 0.000 0.840 340 Q CB -0.088 28.689 28.738 0.065 0.000 0.898 340 Q HN 0.510 nan 8.270 nan 0.000 0.430 341 S N -0.140 115.194 115.700 -0.610 0.000 2.383 341 S HA -0.145 4.325 4.470 0.001 0.000 0.227 341 S C 1.871 176.264 174.600 -0.345 0.000 1.026 341 S CA 0.886 58.675 58.200 -0.684 0.000 0.981 341 S CB -0.310 62.128 63.200 -1.269 0.000 0.818 341 S HN 0.348 nan 8.310 nan 0.000 0.472 342 R N 1.149 121.476 120.500 -0.288 0.000 2.073 342 R HA 0.009 4.350 4.340 0.001 0.000 0.234 342 R C 2.779 179.001 176.300 -0.129 0.000 1.134 342 R CA 1.634 57.625 56.100 -0.182 0.000 0.952 342 R CB -0.393 29.816 30.300 -0.151 0.000 0.850 342 R HN 0.526 nan 8.270 nan 0.000 0.433 343 R N 1.420 121.852 120.500 -0.114 0.000 2.083 343 R HA -0.180 4.160 4.340 0.001 0.000 0.237 343 R C 1.726 177.995 176.300 -0.051 0.000 1.137 343 R CA 1.854 57.914 56.100 -0.068 0.000 0.951 343 R CB -0.045 30.226 30.300 -0.049 0.000 0.851 343 R HN 0.121 nan 8.270 nan 0.000 0.434 344 K N -0.176 120.185 120.400 -0.065 0.000 2.057 344 K HA -0.083 4.238 4.320 0.001 0.000 0.207 344 K C 2.061 178.651 176.600 -0.015 0.000 1.049 344 K CA 1.547 57.816 56.287 -0.030 0.000 0.931 344 K CB -0.021 32.463 32.500 -0.026 0.000 0.714 344 K HN 0.052 nan 8.250 nan 0.000 0.440 345 V N 1.271 121.160 119.914 -0.041 0.000 2.358 345 V HA -0.228 3.892 4.120 0.001 0.000 0.246 345 V C 2.270 178.383 176.094 0.032 0.000 1.047 345 V CA 1.371 63.665 62.300 -0.009 0.000 1.035 345 V CB -0.290 31.500 31.823 -0.056 0.000 0.658 345 V HN 0.345 nan 8.190 nan 0.000 0.452 346 M N -0.333 119.262 119.600 -0.009 0.000 2.175 346 M HA -0.154 4.327 4.480 0.001 0.000 0.264 346 M C 2.171 178.521 176.300 0.083 0.000 1.063 346 M CA 1.622 56.937 55.300 0.024 0.000 1.119 346 M CB -1.154 31.424 32.600 -0.037 0.000 1.377 346 M HN 0.565 nan 8.290 nan 0.000 0.415 347 E N 0.269 120.492 120.200 0.039 0.000 2.051 347 E HA -0.166 4.185 4.350 0.001 0.000 0.192 347 E C 1.962 178.580 176.600 0.030 0.000 0.991 347 E CA 1.510 57.926 56.400 0.027 0.000 0.799 347 E CB 0.056 29.760 29.700 0.008 0.000 0.748 347 E HN 0.399 nan 8.360 nan 0.000 0.449 348 A N 0.582 123.429 122.820 0.045 0.000 1.902 348 A HA -0.155 4.166 4.320 0.001 0.000 0.217 348 A C 2.029 179.633 177.584 0.034 0.000 1.181 348 A CA 1.284 53.342 52.037 0.033 0.000 0.623 348 A CB -0.941 18.094 19.000 0.059 0.000 0.818 348 A HN 0.520 nan 8.150 nan 0.000 0.443 349 F N 0.999 120.917 119.950 -0.053 0.000 2.069 349 F HA -0.194 4.334 4.527 0.001 0.000 0.298 349 F C 2.248 177.960 175.800 -0.146 0.000 1.113 349 F CA 2.350 60.307 58.000 -0.072 0.000 1.214 349 F CB -0.335 38.647 39.000 -0.031 0.000 0.978 349 F HN 0.368 nan 8.300 nan 0.000 0.474 350 E N -0.377 119.845 120.200 0.036 0.000 2.085 350 E HA -0.322 4.029 4.350 0.001 0.000 0.194 350 E C 2.207 178.693 176.600 -0.190 0.000 0.994 350 E CA 1.450 57.803 56.400 -0.079 0.000 0.801 350 E CB -0.409 29.303 29.700 0.020 0.000 0.743 350 E HN 0.606 nan 8.360 nan 0.000 0.453 351 Q N 0.649 120.359 119.800 -0.149 0.000 2.050 351 Q HA -0.180 4.160 4.340 0.001 0.000 0.202 351 Q C 2.160 178.007 176.000 -0.255 0.000 0.980 351 Q CA 1.509 57.218 55.803 -0.157 0.000 0.840 351 Q CB -0.139 28.538 28.738 -0.101 0.000 0.898 351 Q HN 0.245 nan 8.270 nan 0.000 0.424 352 A N 0.923 123.529 122.820 -0.357 0.000 1.930 352 A HA -0.184 4.136 4.320 0.001 0.000 0.217 352 A C 1.799 178.924 177.584 -0.766 0.000 1.175 352 A CA 1.503 53.242 52.037 -0.497 0.000 0.627 352 A CB -0.465 18.209 19.000 -0.542 0.000 0.815 352 A HN 0.526 nan 8.150 nan 0.000 0.443 353 E N -0.454 119.194 120.200 -0.919 0.000 2.204 353 E HA -0.190 4.160 4.350 0.001 0.000 0.194 353 E C 2.172 178.531 176.600 -0.402 0.000 0.989 353 E CA 1.212 57.132 56.400 -0.801 0.000 0.824 353 E CB -0.142 29.135 29.700 -0.705 0.000 0.756 353 E HN 0.832 nan 8.360 nan 0.000 0.477 354 R N 0.814 121.131 120.500 -0.304 0.000 2.200 354 R HA 0.083 4.423 4.340 0.001 0.000 0.208 354 R C 0.703 176.913 176.300 -0.150 0.000 1.033 354 R CA 0.142 56.133 56.100 -0.180 0.000 1.000 354 R CB 0.015 30.237 30.300 -0.130 0.000 0.906 354 R HN -0.213 nan 8.270 nan 0.000 0.462 355 K N 3.045 123.338 120.400 -0.178 0.000 2.448 355 K HA 0.148 4.468 4.320 0.001 0.000 0.278 355 K C -2.029 174.498 176.600 -0.122 0.000 1.009 355 K CA -1.585 54.624 56.287 -0.131 0.000 0.995 355 K CB 0.542 32.964 32.500 -0.129 0.000 0.917 355 K HN 0.138 nan 8.250 nan 0.000 0.481 356 P HA 0.093 nan 4.420 nan 0.000 0.273 356 P C -0.301 176.908 177.300 -0.152 0.000 1.250 356 P CA -0.304 62.736 63.100 -0.100 0.000 0.793 356 P CB 0.557 32.231 31.700 -0.043 0.000 1.011 357 K N 0.650 120.873 120.400 -0.295 0.000 2.102 357 K HA 0.407 4.727 4.320 0.001 0.000 0.244 357 K C -2.158 174.367 176.600 -0.126 0.000 1.021 357 K CA -2.119 53.950 56.287 -0.364 0.000 0.913 357 K CB -1.026 30.892 32.500 -0.971 0.000 1.062 357 K HN 0.312 nan 8.250 nan 0.000 0.485 358 P HA 0.034 nan 4.420 nan 0.000 0.274 358 P C -0.196 177.252 177.300 0.248 0.000 1.246 358 P CA -0.499 62.669 63.100 0.114 0.000 0.795 358 P CB 0.340 32.104 31.700 0.107 0.000 1.006 359 N N 1.709 120.521 118.700 0.187 0.000 2.412 359 N HA -0.023 4.718 4.740 0.001 0.000 0.258 359 N C -1.536 174.092 175.510 0.197 0.000 1.236 359 N CA -1.045 52.122 53.050 0.195 0.000 0.882 359 N CB -0.083 38.479 38.487 0.125 0.000 1.066 359 N HN 0.161 nan 8.380 nan 0.000 0.465 360 P HA -0.083 nan 4.420 nan 0.000 0.221 360 P C 0.809 178.185 177.300 0.126 0.000 1.145 360 P CA 0.807 63.943 63.100 0.060 0.000 0.795 360 P CB 0.278 31.930 31.700 -0.081 0.000 0.775 361 N N -0.450 118.347 118.700 0.162 0.000 2.132 361 N HA -0.148 4.592 4.740 0.001 0.000 0.191 361 N C 1.456 177.117 175.510 0.252 0.000 1.015 361 N CA 1.065 54.256 53.050 0.234 0.000 0.864 361 N CB -0.824 37.746 38.487 0.139 0.000 1.006 361 N HN 0.247 nan 8.380 nan 0.000 0.430 362 L N 0.970 122.286 121.223 0.155 0.000 2.633 362 L HA -0.023 4.318 4.340 0.001 0.000 0.235 362 L C 2.123 179.027 176.870 0.057 0.000 1.163 362 L CA 0.105 55.014 54.840 0.115 0.000 0.859 362 L CB -0.329 41.788 42.059 0.097 0.000 0.973 362 L HN 0.223 nan 8.230 nan 0.000 0.451 363 L N -1.334 119.880 121.223 -0.014 0.000 2.275 363 L HA -0.144 4.196 4.340 0.001 0.000 0.215 363 L C 1.784 178.446 176.870 -0.347 0.000 1.119 363 L CA 1.341 56.037 54.840 -0.240 0.000 0.790 363 L CB -0.037 41.776 42.059 -0.410 0.000 0.919 363 L HN 0.117 nan 8.230 nan 0.000 0.443 364 F N -0.327 119.637 119.950 0.023 0.000 2.678 364 F HA 0.157 4.684 4.527 0.001 0.000 0.291 364 F C 1.743 177.566 175.800 0.039 0.000 1.123 364 F CA 0.018 58.034 58.000 0.028 0.000 1.395 364 F CB -0.078 38.937 39.000 0.025 0.000 1.121 364 F HN 0.076 nan 8.300 nan 0.000 0.592 365 S N -0.490 115.325 115.700 0.190 0.000 2.617 365 S HA 0.227 4.698 4.470 0.001 0.000 0.269 365 S C 0.218 174.871 174.600 0.088 0.000 1.292 365 S CA -0.430 57.853 58.200 0.138 0.000 1.010 365 S CB 1.134 64.401 63.200 0.112 0.000 0.944 365 S HN 0.344 nan 8.310 nan 0.000 0.536 366 D N -0.899 119.551 120.400 0.084 0.000 3.028 366 D HA -0.138 4.503 4.640 0.001 0.000 0.207 366 D C 0.899 177.204 176.300 0.008 0.000 1.100 366 D CA 0.897 54.927 54.000 0.051 0.000 0.995 366 D CB -1.920 38.901 40.800 0.035 0.000 1.108 366 D HN 0.334 nan 8.370 nan 0.000 0.421 367 V N -0.820 119.104 119.914 0.016 0.000 2.307 367 V HA -0.155 3.965 4.120 0.001 0.000 0.245 367 V C 1.169 177.069 176.094 -0.324 0.000 1.045 367 V CA 1.725 63.958 62.300 -0.111 0.000 1.024 367 V CB -0.236 31.574 31.823 -0.021 0.000 0.651 367 V HN 0.219 nan 8.190 nan 0.000 0.449 368 Y N -1.469 118.856 120.300 0.041 0.000 2.602 368 Y HA 0.322 4.873 4.550 0.001 0.000 0.330 368 Y C 1.390 177.312 175.900 0.036 0.000 1.114 368 Y CA -0.582 57.539 58.100 0.035 0.000 1.182 368 Y CB 0.979 39.459 38.460 0.033 0.000 1.305 368 Y HN -0.173 nan 8.280 nan 0.000 0.502 369 Q N 0.484 120.405 119.800 0.202 0.000 2.030 369 Q HA -0.142 4.198 4.340 0.001 0.000 0.204 369 Q C 0.483 176.555 176.000 0.120 0.000 0.986 369 Q CA 1.518 57.395 55.803 0.123 0.000 0.843 369 Q CB -0.001 28.795 28.738 0.098 0.000 0.904 369 Q HN 0.748 nan 8.270 nan 0.000 0.420 370 E N 0.159 120.435 120.200 0.127 0.000 2.351 370 E HA 0.096 4.446 4.350 0.001 0.000 0.255 370 E C -0.605 176.066 176.600 0.119 0.000 1.188 370 E CA -0.314 56.141 56.400 0.090 0.000 0.940 370 E CB 0.628 30.358 29.700 0.049 0.000 1.094 370 E HN 0.225 nan 8.360 nan 0.000 0.474 371 M N 1.625 121.273 119.600 0.081 0.000 2.066 371 M HA 0.309 4.789 4.480 0.001 0.000 0.340 371 M C -2.369 173.950 176.300 0.032 0.000 1.053 371 M CA -2.005 53.352 55.300 0.095 0.000 0.983 371 M CB 1.538 34.191 32.600 0.087 0.000 1.520 371 M HN 0.243 nan 8.290 nan 0.000 0.428 372 P HA 0.064 nan 4.420 nan 0.000 0.267 372 P C 0.024 177.305 177.300 -0.032 0.000 1.200 372 P CA 0.098 63.156 63.100 -0.070 0.000 0.772 372 P CB 0.684 32.294 31.700 -0.150 0.000 0.855 373 A N 2.832 125.627 122.820 -0.043 0.000 1.948 373 A HA -0.252 4.069 4.320 0.001 0.000 0.220 373 A C 1.920 179.485 177.584 -0.032 0.000 1.177 373 A CA 1.490 53.506 52.037 -0.035 0.000 0.636 373 A CB -0.893 18.086 19.000 -0.035 0.000 0.815 373 A HN 0.554 nan 8.150 nan 0.000 0.449 374 Q N -1.314 118.471 119.800 -0.026 0.000 2.297 374 Q HA -0.067 4.274 4.340 0.001 0.000 0.204 374 Q C 1.941 177.943 176.000 0.003 0.000 0.962 374 Q CA 0.912 56.707 55.803 -0.013 0.000 0.879 374 Q CB -0.281 28.453 28.738 -0.006 0.000 0.947 374 Q HN 0.592 nan 8.270 nan 0.000 0.462 375 L N 0.542 121.779 121.223 0.023 0.000 2.131 375 L HA -0.035 4.305 4.340 0.001 0.000 0.206 375 L C 2.405 179.246 176.870 -0.048 0.000 1.087 375 L CA 1.481 56.364 54.840 0.071 0.000 0.767 375 L CB -0.389 41.767 42.059 0.163 0.000 0.917 375 L HN -0.004 nan 8.230 nan 0.000 0.441 376 R N -0.290 120.170 120.500 -0.066 0.000 2.096 376 R HA -0.218 4.123 4.340 0.001 0.000 0.235 376 R C 2.389 178.581 176.300 -0.180 0.000 1.127 376 R CA 1.710 57.727 56.100 -0.137 0.000 0.968 376 R CB -0.199 30.055 30.300 -0.076 0.000 0.861 376 R HN 0.330 nan 8.270 nan 0.000 0.440 377 K N 0.224 120.554 120.400 -0.116 0.000 2.097 377 K HA -0.212 4.108 4.320 0.001 0.000 0.206 377 K C 1.954 178.470 176.600 -0.140 0.000 1.049 377 K CA 1.770 57.996 56.287 -0.102 0.000 0.933 377 K CB 0.053 32.520 32.500 -0.055 0.000 0.717 377 K HN 0.335 nan 8.250 nan 0.000 0.442 378 Q N 0.125 119.830 119.800 -0.159 0.000 2.079 378 Q HA -0.199 4.141 4.340 0.001 0.000 0.200 378 Q C 2.222 177.923 176.000 -0.499 0.000 0.974 378 Q CA 1.529 57.236 55.803 -0.161 0.000 0.840 378 Q CB -0.009 28.767 28.738 0.064 0.000 0.898 378 Q HN 0.420 nan 8.270 nan 0.000 0.430 379 Q N 1.020 120.200 119.800 -1.034 0.000 2.061 379 Q HA -0.236 4.104 4.340 0.001 0.000 0.204 379 Q C 1.606 177.303 176.000 -0.505 0.000 0.984 379 Q CA 1.530 56.527 55.803 -1.344 0.000 0.846 379 Q CB 0.122 28.237 28.738 -1.039 0.000 0.902 379 Q HN 0.383 nan 8.270 nan 0.000 0.421 380 E N -0.283 119.726 120.200 -0.318 0.000 2.118 380 E HA -0.186 4.165 4.350 0.001 0.000 0.195 380 E C 2.027 178.566 176.600 -0.101 0.000 0.992 380 E CA 1.198 57.501 56.400 -0.161 0.000 0.804 380 E CB -0.117 29.514 29.700 -0.114 0.000 0.741 380 E HN 0.243 nan 8.360 nan 0.000 0.458 381 S N 0.572 116.210 115.700 -0.103 0.000 2.368 381 S HA -0.147 4.323 4.470 0.001 0.000 0.224 381 S C 1.989 176.596 174.600 0.012 0.000 1.029 381 S CA 0.782 58.964 58.200 -0.030 0.000 0.988 381 S CB -0.157 63.025 63.200 -0.029 0.000 0.838 381 S HN 0.208 nan 8.310 nan 0.000 0.462 382 L N 2.031 123.247 121.223 -0.010 0.000 2.012 382 L HA 0.038 4.379 4.340 0.001 0.000 0.210 382 L C 2.560 179.455 176.870 0.041 0.000 1.073 382 L CA 2.209 57.077 54.840 0.047 0.000 0.748 382 L CB -1.288 40.852 42.059 0.135 0.000 0.891 382 L HN 0.361 nan 8.230 nan 0.000 0.431 383 A N -0.561 122.254 122.820 -0.008 0.000 1.902 383 A HA -0.225 4.096 4.320 0.001 0.000 0.217 383 A C 2.428 180.017 177.584 0.008 0.000 1.181 383 A CA 1.854 53.885 52.037 -0.010 0.000 0.623 383 A CB -0.555 18.425 19.000 -0.034 0.000 0.818 383 A HN 0.515 nan 8.150 nan 0.000 0.443 384 R N -1.882 118.633 120.500 0.024 0.000 2.092 384 R HA -0.144 4.196 4.340 0.001 0.000 0.231 384 R C 2.245 178.597 176.300 0.086 0.000 1.119 384 R CA 1.566 57.690 56.100 0.040 0.000 0.970 384 R CB -0.517 29.811 30.300 0.046 0.000 0.864 384 R HN 0.802 nan 8.270 nan 0.000 0.440 385 H N 0.884 119.980 119.070 0.043 0.000 2.353 385 H HA -0.039 4.517 4.556 0.001 0.000 0.300 385 H C 1.829 177.228 175.328 0.118 0.000 1.090 385 H CA 1.566 57.688 56.048 0.124 0.000 1.327 385 H CB -0.070 29.712 29.762 0.034 0.000 1.383 385 H HN 0.058 nan 8.280 nan 0.000 0.508 386 L N -0.150 121.064 121.223 -0.014 0.000 2.240 386 L HA -0.100 4.240 4.340 0.001 0.000 0.211 386 L C 2.461 179.291 176.870 -0.067 0.000 1.106 386 L CA 0.772 55.551 54.840 -0.100 0.000 0.793 386 L CB -0.349 41.641 42.059 -0.115 0.000 0.927 386 L HN 0.402 nan 8.230 nan 0.000 0.446 387 Q N -0.492 119.277 119.800 -0.052 0.000 2.084 387 Q HA -0.174 4.167 4.340 0.001 0.000 0.202 387 Q C 2.079 178.012 176.000 -0.112 0.000 0.978 387 Q CA 2.015 57.781 55.803 -0.062 0.000 0.844 387 Q CB -0.085 28.625 28.738 -0.047 0.000 0.898 387 Q HN 0.457 nan 8.270 nan 0.000 0.426 388 T N -0.881 113.572 114.554 -0.168 0.000 2.939 388 T HA -0.038 4.313 4.350 0.001 0.000 0.254 388 T C 0.594 175.008 174.700 -0.478 0.000 1.041 388 T CA 0.851 62.730 62.100 -0.367 0.000 1.142 388 T CB 0.007 68.564 68.868 -0.518 0.000 0.874 388 T HN 0.254 nan 8.240 nan 0.000 0.452 389 Y N 0.468 120.681 120.300 -0.145 0.000 2.584 389 Y HA 0.427 4.978 4.550 0.001 0.000 0.254 389 Y C 2.107 178.086 175.900 0.132 0.000 1.177 389 Y CA -0.945 57.162 58.100 0.012 0.000 1.216 389 Y CB -0.114 38.292 38.460 -0.091 0.000 1.172 389 Y HN 0.198 nan 8.280 nan 0.000 0.529 390 G N 0.916 109.781 108.800 0.107 0.000 2.462 390 G HA2 -0.308 3.652 3.960 0.001 0.000 0.220 390 G HA3 -0.308 3.652 3.960 0.001 0.000 0.220 390 G C 1.510 176.489 174.900 0.131 0.000 1.121 390 G CA 1.212 46.397 45.100 0.142 0.000 0.758 390 G HN 0.637 nan 8.290 nan 0.000 0.559 391 E N -0.048 120.115 120.200 -0.062 0.000 2.267 391 E HA -0.197 4.153 4.350 0.001 0.000 0.197 391 E C 1.322 177.790 176.600 -0.220 0.000 0.998 391 E CA 1.001 57.286 56.400 -0.193 0.000 0.830 391 E CB -0.449 29.052 29.700 -0.332 0.000 0.751 391 E HN 0.519 nan 8.360 nan 0.000 0.491 392 H N -0.858 118.264 119.070 0.086 0.000 2.526 392 H HA 0.180 4.737 4.556 0.001 0.000 0.274 392 H C -0.495 174.581 175.328 -0.420 0.000 0.999 392 H CA 0.295 56.259 56.048 -0.140 0.000 1.157 392 H CB -0.191 29.460 29.762 -0.184 0.000 1.407 392 H HN 0.197 nan 8.280 nan 0.000 0.568 393 Y N 0.509 120.861 120.300 0.087 0.000 2.536 393 Y HA 0.293 4.844 4.550 0.001 0.000 0.347 393 Y C -1.835 174.084 175.900 0.032 0.000 1.000 393 Y CA -2.907 55.227 58.100 0.057 0.000 1.051 393 Y CB 1.448 39.926 38.460 0.030 0.000 1.259 393 Y HN -0.111 nan 8.280 nan 0.000 0.468 394 P HA 0.127 nan 4.420 nan 0.000 0.228 394 P C 0.463 177.889 177.300 0.211 0.000 1.748 394 P CA 0.437 63.661 63.100 0.207 0.000 0.909 394 P CB -0.240 31.734 31.700 0.457 0.000 1.882 395 L N -0.340 120.950 121.223 0.112 0.000 2.191 395 L HA -0.135 4.206 4.340 0.001 0.000 0.212 395 L C 1.531 178.484 176.870 0.138 0.000 1.103 395 L CA 1.256 56.167 54.840 0.119 0.000 0.769 395 L CB -0.487 41.608 42.059 0.061 0.000 0.908 395 L HN 0.062 nan 8.230 nan 0.000 0.438 396 D N -1.307 119.083 120.400 -0.017 0.000 2.347 396 D HA -0.091 4.550 4.640 0.001 0.000 0.215 396 D C 1.736 178.047 176.300 0.019 0.000 0.976 396 D CA 0.906 54.874 54.000 -0.054 0.000 0.884 396 D CB 0.009 40.713 40.800 -0.161 0.000 0.915 396 D HN 0.464 nan 8.370 nan 0.000 0.526 397 H N -1.913 117.271 119.070 0.191 0.000 2.563 397 H HA 0.161 4.717 4.556 0.001 0.000 0.264 397 H C -0.081 175.192 175.328 -0.091 0.000 0.957 397 H CA -0.218 55.862 56.048 0.054 0.000 1.173 397 H CB 0.458 30.264 29.762 0.073 0.000 1.420 397 H HN -0.025 nan 8.280 nan 0.000 0.551 398 F N 0.953 120.985 119.950 0.137 0.000 2.480 398 F HA 0.152 4.680 4.527 0.001 0.000 0.329 398 F C 0.310 176.148 175.800 0.063 0.000 1.091 398 F CA -1.489 56.569 58.000 0.098 0.000 0.972 398 F CB 1.168 40.224 39.000 0.094 0.000 1.150 398 F HN -0.042 nan 8.300 nan 0.000 0.467 399 D N 2.642 123.157 120.400 0.190 0.000 2.449 399 D HA 0.224 4.865 4.640 0.001 0.000 0.236 399 D C -0.331 176.048 176.300 0.132 0.000 1.149 399 D CA 0.642 54.715 54.000 0.121 0.000 0.878 399 D CB 0.476 41.326 40.800 0.084 0.000 1.198 399 D HN 0.539 nan 8.370 nan 0.000 0.446 400 K N 0.000 120.452 120.400 0.086 0.000 2.780 400 K HA 0.000 4.321 4.320 0.001 0.000 0.191 400 K CA 0.000 56.327 56.287 0.066 0.000 0.838 400 K CB 0.000 32.536 32.500 0.060 0.000 1.064 400 K HN 0.000 nan 8.250 nan 0.000 0.543