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 2bfb_1_A DATA FIRST_RESID 6 DATA SEQUENCE KPQFPGASAE FIDKLEFIQP NVISGIPIYR VMDRQGQIIN PSEDPHLPKE DATA SEQUENCE KVLKLYKSMT LLNTMDRILY ESQRQGRISF YMTNYGEEGT HVGSAAALDN DATA SEQUENCE TDLVFGAYRE AGVLMYRDYP LELFMAQCYG NISDLGKGRQ MPVHYGCKER DATA SEQUENCE HFVTISSPLA TQIPQAVGAA YAAKRANANR VVICYFGEGA ASEGDAHAGF DATA SEQUENCE NFAATLECPI IFFCRNNGYA ISTPTSEQYR GDGIAARGPG YGIMSIRVDG DATA SEQUENCE NDVFAVYNAT KEARRRAVAE NQPFLIEAMT YRXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXDHP ISRLRHYLLS QGWWDEEQEK AWRKQSRRKV MEAFEQAERK DATA SEQUENCE PKPNPNLLFS DVYQEMPAQL RKQQESLARH LQTYGEHYPL DHFDK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.539 176.600 -0.101 0.000 0.988 6 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 6 K CB 0.000 32.617 32.500 0.195 0.000 1.064 7 P HA 0.101 nan 4.420 nan 0.000 0.268 7 P C -0.608 176.525 177.300 -0.279 0.000 1.205 7 P CA 0.360 63.159 63.100 -0.502 0.000 0.771 7 P CB 0.953 32.270 31.700 -0.640 0.000 0.858 8 Q N 1.017 120.568 119.800 -0.415 0.000 2.165 8 Q HA 0.310 4.651 4.340 0.001 0.000 0.245 8 Q C -1.054 174.712 176.000 -0.389 0.000 0.841 8 Q CA -0.188 55.404 55.803 -0.352 0.000 1.078 8 Q CB -0.410 28.129 28.738 -0.333 0.000 1.169 8 Q HN 0.339 nan 8.270 nan 0.000 0.475 9 F N 0.711 120.629 119.950 -0.054 0.000 2.411 9 F HA 0.307 4.835 4.527 0.001 0.000 0.350 9 F C -1.020 174.755 175.800 -0.042 0.000 1.114 9 F CA -2.189 55.788 58.000 -0.038 0.000 1.135 9 F CB 0.889 39.866 39.000 -0.039 0.000 1.120 9 F HN 0.097 nan 8.300 nan 0.000 0.495 10 P HA -0.052 nan 4.420 nan 0.000 0.223 10 P C 1.519 178.853 177.300 0.056 0.000 1.151 10 P CA 0.993 64.131 63.100 0.063 0.000 0.787 10 P CB 0.101 31.829 31.700 0.046 0.000 0.788 11 G N -0.642 108.205 108.800 0.079 0.000 2.572 11 G HA2 0.279 4.239 3.960 0.001 0.000 0.216 11 G HA3 0.279 4.239 3.960 0.001 0.000 0.216 11 G C 0.537 175.441 174.900 0.007 0.000 1.133 11 G CA 0.692 45.809 45.100 0.028 0.000 0.791 11 G HN 0.627 nan 8.290 nan 0.000 0.538 12 A N -1.169 121.665 122.820 0.023 0.000 2.612 12 A HA 0.695 5.016 4.320 0.001 0.000 0.293 12 A C -0.864 176.720 177.584 -0.001 0.000 1.075 12 A CA -0.274 51.760 52.037 -0.005 0.000 0.680 12 A CB 1.161 20.142 19.000 -0.031 0.000 1.279 12 A HN 0.396 nan 8.150 nan 0.000 0.411 13 S N 0.001 115.686 115.700 -0.025 0.000 2.566 13 S HA 0.768 5.239 4.470 0.001 0.000 0.324 13 S C -0.418 174.150 174.600 -0.054 0.000 1.081 13 S CA 0.393 58.571 58.200 -0.037 0.000 1.105 13 S CB 0.294 63.474 63.200 -0.034 0.000 0.981 13 S HN 2.312 nan 8.310 nan 0.000 0.464 14 A N 4.123 126.896 122.820 -0.079 0.000 2.597 14 A HA 0.684 5.005 4.320 0.001 0.000 0.292 14 A C -1.140 176.348 177.584 -0.160 0.000 1.057 14 A CA -0.845 51.133 52.037 -0.097 0.000 0.674 14 A CB 0.878 19.826 19.000 -0.087 0.000 1.278 14 A HN 0.607 nan 8.150 nan 0.000 0.416 15 E N 0.074 120.195 120.200 -0.131 0.000 2.312 15 E HA 0.533 4.884 4.350 0.001 0.000 0.259 15 E C -0.857 175.630 176.600 -0.188 0.000 1.122 15 E CA -0.166 56.143 56.400 -0.152 0.000 0.922 15 E CB 0.385 30.059 29.700 -0.043 0.000 1.109 15 E HN 0.425 nan 8.360 nan 0.000 0.442 16 F N 0.568 120.531 119.950 0.023 0.000 2.406 16 F HA 0.303 4.831 4.527 0.001 0.000 0.327 16 F C 0.780 176.579 175.800 -0.001 0.000 1.153 16 F CA -0.186 57.825 58.000 0.018 0.000 1.218 16 F CB 0.400 39.414 39.000 0.024 0.000 1.215 16 F HN 0.193 nan 8.300 nan 0.000 0.570 17 I N 1.672 122.376 120.570 0.224 0.000 2.545 17 I HA 0.243 4.414 4.170 0.001 0.000 0.292 17 I C -0.446 175.712 176.117 0.069 0.000 1.040 17 I CA -0.655 60.706 61.300 0.102 0.000 1.068 17 I CB 1.724 39.748 38.000 0.041 0.000 1.251 17 I HN 0.680 nan 8.210 nan 0.000 0.424 18 D N 6.345 126.766 120.400 0.034 0.000 2.388 18 D HA 0.079 4.720 4.640 0.001 0.000 0.221 18 D C -0.470 175.825 176.300 -0.008 0.000 1.133 18 D CA -0.107 53.894 54.000 0.002 0.000 0.831 18 D CB 0.157 40.953 40.800 -0.006 0.000 0.962 18 D HN 0.483 nan 8.370 nan 0.000 0.502 19 K N -0.128 120.266 120.400 -0.009 0.000 2.464 19 K HA 0.405 4.725 4.320 0.001 0.000 0.253 19 K C -1.015 175.564 176.600 -0.036 0.000 0.933 19 K CA -1.061 55.217 56.287 -0.016 0.000 0.801 19 K CB 2.148 34.644 32.500 -0.007 0.000 1.271 19 K HN 0.001 nan 8.250 nan 0.000 0.430 20 L N 2.276 123.474 121.223 -0.043 0.000 2.361 20 L HA 0.199 4.539 4.340 0.001 0.000 0.278 20 L C -0.934 175.891 176.870 -0.076 0.000 1.113 20 L CA 0.401 55.188 54.840 -0.089 0.000 0.849 20 L CB 0.279 42.304 42.059 -0.056 0.000 1.155 20 L HN 0.733 nan 8.230 nan 0.000 0.452 21 E N 5.250 125.359 120.200 -0.152 0.000 2.334 21 E HA 0.220 4.570 4.350 0.001 0.000 0.280 21 E C -1.377 175.126 176.600 -0.162 0.000 0.899 21 E CA -0.539 55.819 56.400 -0.070 0.000 0.813 21 E CB 1.349 31.032 29.700 -0.028 0.000 1.318 21 E HN 0.348 nan 8.360 nan 0.000 0.399 22 F N 2.256 122.204 119.950 -0.004 0.000 2.459 22 F HA 0.141 4.669 4.527 0.001 0.000 0.346 22 F C 0.889 176.685 175.800 -0.007 0.000 1.128 22 F CA -0.346 57.650 58.000 -0.007 0.000 1.268 22 F CB 0.516 39.511 39.000 -0.008 0.000 1.161 22 F HN 0.297 nan 8.300 nan 0.000 0.583 23 I N 2.721 123.383 120.570 0.153 0.000 2.371 23 I HA 0.121 4.292 4.170 0.001 0.000 0.290 23 I C -0.032 176.144 176.117 0.099 0.000 1.028 23 I CA -0.278 61.073 61.300 0.085 0.000 1.345 23 I CB 0.866 38.889 38.000 0.039 0.000 1.407 23 I HN 0.627 nan 8.210 nan 0.000 0.501 24 Q N 7.961 127.802 119.800 0.069 0.000 2.256 24 Q HA 0.504 4.845 4.340 0.001 0.000 0.257 24 Q C -2.354 173.665 176.000 0.031 0.000 0.936 24 Q CA -1.428 54.406 55.803 0.050 0.000 0.903 24 Q CB 1.438 30.203 28.738 0.044 0.000 1.263 24 Q HN 0.397 nan 8.270 nan 0.000 0.440 25 P HA 0.092 nan 4.420 nan 0.000 0.271 25 P C -1.331 175.980 177.300 0.018 0.000 1.216 25 P CA -0.163 62.948 63.100 0.018 0.000 0.776 25 P CB 0.504 32.215 31.700 0.018 0.000 0.881 26 N N 1.838 120.547 118.700 0.015 0.000 2.589 26 N HA 0.185 4.925 4.740 0.001 0.000 0.232 26 N C 0.230 175.751 175.510 0.019 0.000 1.015 26 N CA -0.399 52.661 53.050 0.016 0.000 0.931 26 N CB 0.472 38.967 38.487 0.013 0.000 1.150 26 N HN 0.015 nan 8.380 nan 0.000 0.512 27 V N 3.981 123.910 119.914 0.025 0.000 3.085 27 V HA -0.061 4.060 4.120 0.001 0.000 0.245 27 V C 1.992 178.107 176.094 0.034 0.000 1.114 27 V CA 0.366 62.687 62.300 0.034 0.000 1.108 27 V CB -0.167 31.684 31.823 0.046 0.000 0.798 27 V HN 0.700 nan 8.190 nan 0.000 0.471 28 I N -1.301 119.286 120.570 0.028 0.000 2.315 28 I HA -0.005 4.166 4.170 0.001 0.000 0.248 28 I C 1.393 177.526 176.117 0.026 0.000 1.117 28 I CA 1.558 62.874 61.300 0.026 0.000 1.404 28 I CB -0.351 37.662 38.000 0.022 0.000 1.071 28 I HN 0.111 nan 8.210 nan 0.000 0.419 29 S N 1.159 116.873 115.700 0.023 0.000 2.328 29 S HA 0.694 5.165 4.470 0.001 0.000 0.204 29 S C 0.299 174.911 174.600 0.019 0.000 1.475 29 S CA -0.488 57.724 58.200 0.021 0.000 1.148 29 S CB -0.528 62.683 63.200 0.019 0.000 1.077 29 S HN 0.618 nan 8.310 nan 0.000 0.479 30 G N 2.419 111.232 108.800 0.021 0.000 2.494 30 G HA2 0.468 4.429 3.960 0.001 0.000 0.270 30 G HA3 0.468 4.429 3.960 0.001 0.000 0.270 30 G C -0.036 174.871 174.900 0.012 0.000 1.423 30 G CA -0.824 44.285 45.100 0.016 0.000 1.055 30 G HN 0.664 nan 8.290 nan 0.000 0.536 31 I N 2.779 123.351 120.570 0.004 0.000 2.618 31 I HA 0.101 4.272 4.170 0.001 0.000 0.284 31 I C -1.352 174.771 176.117 0.011 0.000 1.146 31 I CA -1.081 60.220 61.300 0.002 0.000 1.425 31 I CB 1.027 39.021 38.000 -0.010 0.000 1.383 31 I HN 0.273 nan 8.210 nan 0.000 0.562 32 P HA 0.186 nan 4.420 nan 0.000 0.272 32 P C -0.642 176.684 177.300 0.043 0.000 1.240 32 P CA -0.137 62.982 63.100 0.032 0.000 0.791 32 P CB 0.854 32.577 31.700 0.038 0.000 0.978 33 I N 1.499 122.098 120.570 0.049 0.000 2.297 33 I HA 0.127 4.298 4.170 0.001 0.000 0.291 33 I C 0.354 176.531 176.117 0.101 0.000 1.033 33 I CA -0.958 60.373 61.300 0.053 0.000 1.253 33 I CB 0.139 38.151 38.000 0.020 0.000 1.396 33 I HN 0.303 nan 8.210 nan 0.000 0.476 34 Y N 8.508 128.799 120.300 -0.016 0.000 2.544 34 Y HA 0.259 4.810 4.550 0.001 0.000 0.330 34 Y C 0.115 176.017 175.900 0.003 0.000 1.136 34 Y CA -0.197 57.900 58.100 -0.005 0.000 1.417 34 Y CB 0.257 38.712 38.460 -0.008 0.000 1.229 34 Y HN 0.549 nan 8.280 nan 0.000 0.532 35 R N 4.799 125.065 120.500 -0.390 0.000 2.651 35 R HA 0.550 4.890 4.340 0.001 0.000 0.278 35 R C -1.480 174.557 176.300 -0.439 0.000 1.010 35 R CA -0.616 55.243 56.100 -0.402 0.000 0.896 35 R CB 1.540 31.749 30.300 -0.153 0.000 1.211 35 R HN 0.620 nan 8.270 nan 0.000 0.456 36 V N 3.381 123.078 119.914 -0.361 0.000 2.788 36 V HA 0.166 4.286 4.120 0.001 0.000 0.241 36 V C 0.788 176.844 176.094 -0.062 0.000 1.083 36 V CA 0.894 63.071 62.300 -0.204 0.000 1.103 36 V CB 0.150 31.897 31.823 -0.127 0.000 0.800 36 V HN 0.763 nan 8.190 nan 0.000 0.476 37 M N 0.691 120.278 119.600 -0.023 0.000 2.535 37 M HA 0.661 5.142 4.480 0.001 0.000 0.314 37 M C -0.851 175.458 176.300 0.015 0.000 1.153 37 M CA -0.918 54.400 55.300 0.030 0.000 0.924 37 M CB 1.802 34.465 32.600 0.106 0.000 1.710 37 M HN 0.186 nan 8.290 nan 0.000 0.451 38 D N 1.741 122.158 120.400 0.029 0.000 2.414 38 D HA 0.197 4.838 4.640 0.001 0.000 0.259 38 D C 0.523 176.846 176.300 0.038 0.000 1.269 38 D CA -0.314 53.700 54.000 0.023 0.000 1.028 38 D CB 0.609 41.419 40.800 0.016 0.000 1.093 38 D HN 0.747 nan 8.370 nan 0.000 0.545 39 R N -1.411 119.108 120.500 0.031 0.000 2.237 39 R HA -0.057 4.284 4.340 0.001 0.000 0.219 39 R C 1.241 177.543 176.300 0.003 0.000 1.080 39 R CA 0.845 56.971 56.100 0.042 0.000 0.995 39 R CB -0.034 30.291 30.300 0.042 0.000 0.875 39 R HN 0.416 nan 8.270 nan 0.000 0.462 40 Q N -0.617 119.159 119.800 -0.041 0.000 2.365 40 Q HA 0.145 4.485 4.340 0.001 0.000 0.203 40 Q C 0.869 176.873 176.000 0.006 0.000 0.929 40 Q CA 0.647 56.368 55.803 -0.137 0.000 0.948 40 Q CB 0.820 29.489 28.738 -0.115 0.000 1.043 40 Q HN 0.455 nan 8.270 nan 0.000 0.505 41 G N 1.164 110.032 108.800 0.113 0.000 2.160 41 G HA2 -0.228 3.733 3.960 0.001 0.000 0.251 41 G HA3 -0.228 3.733 3.960 0.001 0.000 0.251 41 G C -0.136 174.898 174.900 0.224 0.000 1.008 41 G CA -0.022 45.208 45.100 0.217 0.000 0.724 41 G HN 0.213 nan 8.290 nan 0.000 0.514 42 Q N -0.086 119.790 119.800 0.126 0.000 2.241 42 Q HA 0.480 4.821 4.340 0.001 0.000 0.254 42 Q C 0.832 176.891 176.000 0.098 0.000 0.917 42 Q CA -0.821 55.044 55.803 0.103 0.000 0.919 42 Q CB 1.472 30.235 28.738 0.042 0.000 1.237 42 Q HN 0.316 nan 8.270 nan 0.000 0.434 43 I N 3.560 124.190 120.570 0.100 0.000 2.598 43 I HA -0.045 4.126 4.170 0.001 0.000 0.284 43 I C 1.578 177.706 176.117 0.020 0.000 1.140 43 I CA 0.401 61.726 61.300 0.041 0.000 1.420 43 I CB 0.272 38.275 38.000 0.004 0.000 1.387 43 I HN 0.668 nan 8.210 nan 0.000 0.553 44 I N 4.705 125.279 120.570 0.006 0.000 2.585 44 I HA -0.064 4.107 4.170 0.001 0.000 0.254 44 I C 0.714 176.838 176.117 0.013 0.000 1.129 44 I CA 0.751 62.056 61.300 0.008 0.000 1.455 44 I CB 0.030 38.029 38.000 -0.000 0.000 1.111 44 I HN 0.575 nan 8.210 nan 0.000 0.433 45 N N 0.282 118.989 118.700 0.011 0.000 2.577 45 N HA 0.219 4.960 4.740 0.001 0.000 0.275 45 N C -2.184 173.339 175.510 0.021 0.000 1.091 45 N CA -1.929 51.136 53.050 0.025 0.000 0.843 45 N CB 1.574 40.087 38.487 0.044 0.000 1.295 45 N HN -0.249 nan 8.380 nan 0.000 0.530 46 P HA -0.147 nan 4.420 nan 0.000 0.217 46 P C 1.110 178.444 177.300 0.057 0.000 1.148 46 P CA 1.313 64.438 63.100 0.041 0.000 0.828 46 P CB 0.252 31.988 31.700 0.061 0.000 0.783 47 S N -1.216 114.517 115.700 0.054 0.000 2.507 47 S HA -0.097 4.374 4.470 0.001 0.000 0.235 47 S C 1.544 176.179 174.600 0.058 0.000 0.988 47 S CA 0.866 59.102 58.200 0.060 0.000 0.944 47 S CB -0.729 62.500 63.200 0.049 0.000 0.762 47 S HN 0.146 nan 8.310 nan 0.000 0.526 48 E N 1.121 121.350 120.200 0.049 0.000 2.472 48 E HA 0.140 4.491 4.350 0.001 0.000 0.196 48 E C -0.247 176.344 176.600 -0.015 0.000 1.033 48 E CA -0.022 56.418 56.400 0.067 0.000 0.886 48 E CB -0.147 29.633 29.700 0.134 0.000 0.944 48 E HN 0.528 nan 8.360 nan 0.000 0.492 49 D N 2.465 122.795 120.400 -0.117 0.000 2.401 49 D HA -0.013 4.628 4.640 0.001 0.000 0.254 49 D C -1.422 174.678 176.300 -0.333 0.000 1.192 49 D CA -1.653 52.124 54.000 -0.373 0.000 0.885 49 D CB 1.335 41.762 40.800 -0.622 0.000 1.147 49 D HN -0.075 nan 8.370 nan 0.000 0.478 50 P HA -0.062 nan 4.420 nan 0.000 0.241 50 P C -0.266 176.981 177.300 -0.089 0.000 1.191 50 P CA 0.173 63.200 63.100 -0.122 0.000 0.771 50 P CB 0.028 31.687 31.700 -0.068 0.000 0.929 51 H N -0.678 118.283 119.070 -0.181 0.000 2.527 51 H HA -0.127 4.430 4.556 0.001 0.000 0.321 51 H C 0.161 175.466 175.328 -0.038 0.000 1.092 51 H CA 0.175 56.172 56.048 -0.085 0.000 1.118 51 H CB -2.160 27.591 29.762 -0.017 0.000 1.536 51 H HN 0.291 nan 8.280 nan 0.000 0.407 52 L N 1.914 123.099 121.223 -0.063 0.000 2.485 52 L HA 0.095 4.436 4.340 0.001 0.000 0.275 52 L C -1.036 175.920 176.870 0.144 0.000 1.207 52 L CA -1.441 53.394 54.840 -0.008 0.000 0.855 52 L CB 0.142 42.135 42.059 -0.110 0.000 1.114 52 L HN 0.107 nan 8.230 nan 0.000 0.485 53 P HA 0.038 nan 4.420 nan 0.000 0.272 53 P C 0.115 177.329 177.300 -0.144 0.000 1.240 53 P CA -0.521 62.593 63.100 0.022 0.000 0.791 53 P CB 0.880 32.571 31.700 -0.016 0.000 0.978 54 K N 1.017 121.097 120.400 -0.535 0.000 2.032 54 K HA -0.225 4.095 4.320 0.001 0.000 0.209 54 K C 1.883 178.193 176.600 -0.484 0.000 1.048 54 K CA 1.762 57.375 56.287 -1.123 0.000 0.927 54 K CB -0.160 31.482 32.500 -1.430 0.000 0.712 54 K HN 0.475 nan 8.250 nan 0.000 0.441 55 E N 0.644 120.665 120.200 -0.298 0.000 2.085 55 E HA -0.264 4.087 4.350 0.001 0.000 0.194 55 E C 1.995 178.539 176.600 -0.092 0.000 0.994 55 E CA 1.532 57.831 56.400 -0.168 0.000 0.801 55 E CB 0.049 29.679 29.700 -0.117 0.000 0.743 55 E HN 0.214 nan 8.360 nan 0.000 0.453 56 K N -0.079 120.291 120.400 -0.050 0.000 2.057 56 K HA -0.106 4.214 4.320 0.001 0.000 0.206 56 K C 2.014 178.648 176.600 0.056 0.000 1.050 56 K CA 1.280 57.584 56.287 0.028 0.000 0.935 56 K CB 0.048 32.573 32.500 0.042 0.000 0.715 56 K HN 0.005 nan 8.250 nan 0.000 0.439 57 V N 1.537 121.492 119.914 0.068 0.000 2.358 57 V HA -0.235 3.886 4.120 0.001 0.000 0.246 57 V C 2.251 178.392 176.094 0.078 0.000 1.047 57 V CA 1.568 63.968 62.300 0.167 0.000 1.035 57 V CB -0.440 31.649 31.823 0.443 0.000 0.658 57 V HN 0.311 nan 8.190 nan 0.000 0.452 58 L N 0.004 121.213 121.223 -0.024 0.000 2.042 58 L HA -0.251 4.090 4.340 0.001 0.000 0.210 58 L C 2.608 179.408 176.870 -0.117 0.000 1.076 58 L CA 2.121 56.882 54.840 -0.132 0.000 0.749 58 L CB -0.654 41.299 42.059 -0.176 0.000 0.893 58 L HN 0.335 nan 8.230 nan 0.000 0.432 59 K N 0.660 121.028 120.400 -0.054 0.000 2.057 59 K HA -0.178 4.142 4.320 0.001 0.000 0.207 59 K C 2.143 178.788 176.600 0.075 0.000 1.049 59 K CA 1.220 57.495 56.287 -0.019 0.000 0.931 59 K CB -0.076 32.431 32.500 0.012 0.000 0.714 59 K HN 0.223 nan 8.250 nan 0.000 0.440 60 L N -0.122 121.175 121.223 0.123 0.000 2.012 60 L HA -0.225 4.116 4.340 0.001 0.000 0.210 60 L C 2.556 179.459 176.870 0.055 0.000 1.073 60 L CA 1.584 56.493 54.840 0.116 0.000 0.748 60 L CB -0.743 41.341 42.059 0.043 0.000 0.891 60 L HN 0.264 nan 8.230 nan 0.000 0.431 61 Y N 1.036 121.262 120.300 -0.124 0.000 2.145 61 Y HA -0.227 4.324 4.550 0.001 0.000 0.286 61 Y C 2.576 178.380 175.900 -0.161 0.000 1.145 61 Y CA 1.582 59.565 58.100 -0.195 0.000 1.148 61 Y CB -0.077 38.152 38.460 -0.385 0.000 0.981 61 Y HN -0.005 nan 8.280 nan 0.000 0.507 62 K N -0.692 119.559 120.400 -0.248 0.000 2.155 62 K HA -0.089 4.232 4.320 0.001 0.000 0.203 62 K C 2.243 178.885 176.600 0.070 0.000 1.052 62 K CA 1.183 57.310 56.287 -0.267 0.000 0.948 62 K CB -0.122 31.979 32.500 -0.665 0.000 0.728 62 K HN 0.190 nan 8.250 nan 0.000 0.448 63 S N 1.420 117.146 115.700 0.042 0.000 2.356 63 S HA -0.135 4.335 4.470 0.001 0.000 0.223 63 S C 1.943 176.588 174.600 0.076 0.000 1.032 63 S CA 1.426 59.692 58.200 0.110 0.000 1.005 63 S CB -0.124 63.187 63.200 0.184 0.000 0.867 63 S HN 0.236 nan 8.310 nan 0.000 0.449 64 M N 1.160 120.768 119.600 0.013 0.000 2.117 64 M HA -0.105 4.376 4.480 0.001 0.000 0.262 64 M C 2.557 178.845 176.300 -0.019 0.000 1.065 64 M CA 1.728 57.025 55.300 -0.005 0.000 1.114 64 M CB -0.988 31.591 32.600 -0.035 0.000 1.361 64 M HN 0.488 nan 8.290 nan 0.000 0.408 65 T N -0.794 113.707 114.554 -0.089 0.000 2.857 65 T HA -0.068 4.282 4.350 0.001 0.000 0.266 65 T C 1.695 176.422 174.700 0.045 0.000 1.048 65 T CA 0.721 62.799 62.100 -0.036 0.000 1.139 65 T CB -0.505 68.337 68.868 -0.044 0.000 0.874 65 T HN 0.200 nan 8.240 nan 0.000 0.455 66 L N 0.762 122.071 121.223 0.142 0.000 2.046 66 L HA 0.164 4.505 4.340 0.001 0.000 0.208 66 L C 2.306 179.173 176.870 -0.005 0.000 1.077 66 L CA 1.341 56.222 54.840 0.069 0.000 0.747 66 L CB -1.152 41.019 42.059 0.187 0.000 0.896 66 L HN 0.282 nan 8.230 nan 0.000 0.432 67 L N -0.003 121.220 121.223 0.000 0.000 2.042 67 L HA -0.252 4.089 4.340 0.001 0.000 0.210 67 L C 2.366 179.236 176.870 -0.002 0.000 1.076 67 L CA 1.976 56.785 54.840 -0.052 0.000 0.749 67 L CB -1.105 40.931 42.059 -0.038 0.000 0.893 67 L HN 0.517 nan 8.230 nan 0.000 0.432 68 N N -1.339 117.391 118.700 0.050 0.000 2.142 68 N HA -0.180 4.560 4.740 0.001 0.000 0.186 68 N C 1.586 177.144 175.510 0.080 0.000 1.023 68 N CA 1.873 55.000 53.050 0.128 0.000 0.852 68 N CB 0.024 38.571 38.487 0.100 0.000 0.998 68 N HN 0.433 nan 8.380 nan 0.000 0.424 69 T N 1.393 115.940 114.554 -0.010 0.000 2.684 69 T HA -0.144 4.206 4.350 0.001 0.000 0.267 69 T C 1.933 176.601 174.700 -0.054 0.000 1.036 69 T CA 1.309 63.373 62.100 -0.060 0.000 1.148 69 T CB -0.138 68.649 68.868 -0.134 0.000 0.863 69 T HN 0.297 nan 8.240 nan 0.000 0.436 70 M N 0.856 120.423 119.600 -0.056 0.000 2.132 70 M HA -0.128 4.353 4.480 0.001 0.000 0.263 70 M C 1.738 178.005 176.300 -0.055 0.000 1.065 70 M CA 1.676 56.935 55.300 -0.070 0.000 1.122 70 M CB -0.188 32.343 32.600 -0.115 0.000 1.365 70 M HN 0.020 nan 8.290 nan 0.000 0.411 71 D N 0.452 120.867 120.400 0.026 0.000 2.133 71 D HA -0.202 4.439 4.640 0.001 0.000 0.192 71 D C 2.010 178.361 176.300 0.084 0.000 1.001 71 D CA 1.527 55.587 54.000 0.101 0.000 0.844 71 D CB -0.329 40.496 40.800 0.041 0.000 0.944 71 D HN 0.426 nan 8.370 nan 0.000 0.447 72 R N -0.089 120.482 120.500 0.119 0.000 2.081 72 R HA -0.053 4.287 4.340 0.001 0.000 0.235 72 R C 2.596 178.899 176.300 0.006 0.000 1.131 72 R CA 0.829 56.989 56.100 0.100 0.000 0.960 72 R CB -0.272 30.048 30.300 0.033 0.000 0.856 72 R HN 0.265 nan 8.270 nan 0.000 0.436 73 I N 0.514 121.024 120.570 -0.101 0.000 2.233 73 I HA -0.244 3.927 4.170 0.001 0.000 0.243 73 I C 2.142 178.113 176.117 -0.243 0.000 1.093 73 I CA 1.140 62.310 61.300 -0.217 0.000 1.380 73 I CB -0.095 37.738 38.000 -0.279 0.000 1.067 73 I HN 0.135 nan 8.210 nan 0.000 0.413 74 L N -0.742 120.296 121.223 -0.309 0.000 2.156 74 L HA -0.209 4.132 4.340 0.001 0.000 0.208 74 L C 2.607 179.136 176.870 -0.569 0.000 1.095 74 L CA 1.102 55.632 54.840 -0.516 0.000 0.770 74 L CB -0.597 40.862 42.059 -0.999 0.000 0.914 74 L HN 0.275 nan 8.230 nan 0.000 0.439 75 Y N 1.374 121.368 120.300 -0.509 0.000 2.181 75 Y HA -0.324 4.227 4.550 0.001 0.000 0.288 75 Y C 2.593 178.425 175.900 -0.112 0.000 1.146 75 Y CA 2.051 60.038 58.100 -0.188 0.000 1.164 75 Y CB 0.043 38.504 38.460 0.002 0.000 0.982 75 Y HN 0.166 nan 8.280 nan 0.000 0.515 76 E N -0.152 120.043 120.200 -0.007 0.000 2.110 76 E HA -0.200 4.151 4.350 0.001 0.000 0.193 76 E C 2.425 178.952 176.600 -0.123 0.000 0.988 76 E CA 1.566 57.923 56.400 -0.071 0.000 0.804 76 E CB -0.638 29.043 29.700 -0.032 0.000 0.745 76 E HN 0.368 nan 8.360 nan 0.000 0.458 77 S N -0.644 114.995 115.700 -0.101 0.000 2.368 77 S HA -0.207 4.263 4.470 0.001 0.000 0.225 77 S C 1.929 176.488 174.600 -0.068 0.000 1.030 77 S CA 1.466 59.677 58.200 0.019 0.000 0.999 77 S CB -0.358 62.982 63.200 0.234 0.000 0.844 77 S HN 0.369 nan 8.310 nan 0.000 0.459 78 Q N 0.945 120.642 119.800 -0.173 0.000 2.050 78 Q HA -0.083 4.258 4.340 0.001 0.000 0.202 78 Q C 2.208 178.090 176.000 -0.196 0.000 0.980 78 Q CA 1.257 56.949 55.803 -0.184 0.000 0.840 78 Q CB -0.326 28.277 28.738 -0.224 0.000 0.898 78 Q HN 0.483 nan 8.270 nan 0.000 0.424 79 R N 0.265 120.592 120.500 -0.288 0.000 2.159 79 R HA -0.124 4.217 4.340 0.001 0.000 0.237 79 R C 1.972 178.208 176.300 -0.106 0.000 1.131 79 R CA 1.142 57.109 56.100 -0.222 0.000 0.982 79 R CB -0.201 29.959 30.300 -0.232 0.000 0.868 79 R HN 0.506 nan 8.270 nan 0.000 0.453 80 Q N -0.664 119.091 119.800 -0.076 0.000 2.403 80 Q HA 0.112 4.453 4.340 0.001 0.000 0.203 80 Q C 0.715 176.706 176.000 -0.016 0.000 0.932 80 Q CA 0.441 56.227 55.803 -0.028 0.000 0.945 80 Q CB 0.658 29.397 28.738 0.002 0.000 1.045 80 Q HN 0.521 nan 8.270 nan 0.000 0.511 81 G N 1.681 110.461 108.800 -0.034 0.000 2.153 81 G HA2 -0.347 3.614 3.960 0.001 0.000 0.252 81 G HA3 -0.347 3.614 3.960 0.001 0.000 0.252 81 G C 0.765 175.657 174.900 -0.014 0.000 0.994 81 G CA 0.602 45.688 45.100 -0.023 0.000 0.698 81 G HN 0.340 nan 8.290 nan 0.000 0.521 82 R N -0.267 120.233 120.500 -0.001 0.000 2.092 82 R HA 0.176 4.517 4.340 0.001 0.000 0.231 82 R C 1.760 177.991 176.300 -0.114 0.000 1.119 82 R CA 1.538 57.655 56.100 0.029 0.000 0.970 82 R CB -0.131 30.262 30.300 0.155 0.000 0.864 82 R HN 0.777 nan 8.270 nan 0.000 0.440 83 I N -2.561 117.890 120.570 -0.198 0.000 2.797 83 I HA 0.276 4.447 4.170 0.001 0.000 0.307 83 I C 1.032 177.087 176.117 -0.104 0.000 1.033 83 I CA -0.729 60.398 61.300 -0.288 0.000 1.071 83 I CB 2.176 39.923 38.000 -0.421 0.000 1.255 83 I HN -0.139 nan 8.210 nan 0.000 0.445 84 S N 2.909 118.582 115.700 -0.045 0.000 2.489 84 S HA 0.175 4.646 4.470 0.001 0.000 0.228 84 S C 0.027 174.720 174.600 0.156 0.000 0.995 84 S CA 0.222 58.443 58.200 0.035 0.000 0.934 84 S CB -0.313 62.905 63.200 0.030 0.000 0.771 84 S HN 0.720 nan 8.310 nan 0.000 0.522 85 F N -0.304 119.622 119.950 -0.040 0.000 2.688 85 F HA 0.637 5.164 4.527 0.001 0.000 0.308 85 F C -1.926 173.930 175.800 0.094 0.000 1.117 85 F CA -1.408 56.589 58.000 -0.005 0.000 0.976 85 F CB 0.982 39.966 39.000 -0.028 0.000 1.291 85 F HN 0.029 nan 8.300 nan 0.000 0.439 86 Y N 5.329 125.054 120.300 -0.958 0.000 2.581 86 Y HA 0.753 5.304 4.550 0.001 0.000 0.337 86 Y C -1.941 173.418 175.900 -0.901 0.000 1.108 86 Y CA -1.323 56.329 58.100 -0.746 0.000 1.033 86 Y CB 1.940 40.215 38.460 -0.308 0.000 1.318 86 Y HN 0.561 nan 8.280 nan 0.000 0.459 87 M N 4.525 123.379 119.600 -1.242 0.000 2.204 87 M HA 0.301 4.781 4.480 0.001 0.000 0.293 87 M C -0.361 175.462 176.300 -0.796 0.000 0.994 87 M CA -0.647 54.189 55.300 -0.772 0.000 0.925 87 M CB 1.625 33.908 32.600 -0.528 0.000 1.577 87 M HN 0.816 nan 8.290 nan 0.000 0.439 88 T N -0.835 113.457 114.554 -0.437 0.000 2.816 88 T HA 0.398 4.748 4.350 0.001 0.000 0.282 88 T C 0.634 175.108 174.700 -0.376 0.000 0.993 88 T CA -0.517 61.301 62.100 -0.470 0.000 0.994 88 T CB 1.156 69.502 68.868 -0.869 0.000 1.025 88 T HN 0.613 nan 8.240 nan 0.000 0.529 89 N N -0.328 118.138 118.700 -0.390 0.000 2.235 89 N HA 0.093 4.833 4.740 0.001 0.000 0.231 89 N C -0.899 174.601 175.510 -0.017 0.000 1.177 89 N CA -0.121 52.828 53.050 -0.168 0.000 0.874 89 N CB 0.195 38.602 38.487 -0.133 0.000 1.097 89 N HN 0.542 nan 8.380 nan 0.000 0.518 90 Y N 1.118 121.452 120.300 0.058 0.000 2.632 90 Y HA 0.176 4.726 4.550 0.001 0.000 0.329 90 Y C 1.859 177.812 175.900 0.088 0.000 1.174 90 Y CA 0.465 58.626 58.100 0.102 0.000 1.469 90 Y CB -0.097 38.409 38.460 0.076 0.000 1.242 90 Y HN 0.299 nan 8.280 nan 0.000 0.540 91 G N 2.287 111.218 108.800 0.218 0.000 2.234 91 G HA2 -0.284 3.677 3.960 0.001 0.000 0.260 91 G HA3 -0.284 3.677 3.960 0.001 0.000 0.260 91 G C 0.603 175.507 174.900 0.006 0.000 0.987 91 G CA 0.303 45.403 45.100 0.000 0.000 0.625 91 G HN 0.619 nan 8.290 nan 0.000 0.532 92 E N 0.069 120.321 120.200 0.087 0.000 2.651 92 E HA 0.270 4.620 4.350 0.001 0.000 0.208 92 E C 1.224 177.941 176.600 0.196 0.000 0.997 92 E CA 0.079 56.574 56.400 0.158 0.000 1.020 92 E CB 0.389 30.237 29.700 0.247 0.000 1.052 92 E HN 0.570 nan 8.360 nan 0.000 0.465 93 E N 0.782 121.040 120.200 0.098 0.000 2.072 93 E HA -0.086 4.264 4.350 0.001 0.000 0.190 93 E C 2.120 178.757 176.600 0.062 0.000 0.982 93 E CA 1.272 57.729 56.400 0.095 0.000 0.803 93 E CB -0.187 29.583 29.700 0.115 0.000 0.755 93 E HN 0.313 nan 8.360 nan 0.000 0.453 94 G N 0.515 109.321 108.800 0.010 0.000 2.403 94 G HA2 -0.254 3.707 3.960 0.001 0.000 0.216 94 G HA3 -0.254 3.707 3.960 0.001 0.000 0.216 94 G C 1.765 176.650 174.900 -0.026 0.000 1.154 94 G CA 1.411 46.497 45.100 -0.023 0.000 0.784 94 G HN 0.411 nan 8.290 nan 0.000 0.538 95 T N -1.086 113.451 114.554 -0.028 0.000 2.788 95 T HA -0.135 4.215 4.350 0.001 0.000 0.268 95 T C 2.055 176.547 174.700 -0.346 0.000 1.044 95 T CA 1.719 63.765 62.100 -0.089 0.000 1.139 95 T CB -0.496 68.332 68.868 -0.068 0.000 0.867 95 T HN 0.439 nan 8.240 nan 0.000 0.454 96 H N 1.084 120.077 119.070 -0.128 0.000 2.372 96 H HA 0.169 4.726 4.556 0.001 0.000 0.301 96 H C 2.657 177.901 175.328 -0.142 0.000 1.065 96 H CA 1.493 57.416 56.048 -0.208 0.000 1.364 96 H CB -0.364 29.263 29.762 -0.225 0.000 1.406 96 H HN 0.363 nan 8.280 nan 0.000 0.521 97 V N -1.383 118.536 119.914 0.010 0.000 2.358 97 V HA -0.043 4.078 4.120 0.001 0.000 0.246 97 V C 2.360 178.355 176.094 -0.165 0.000 1.047 97 V CA 1.942 64.211 62.300 -0.052 0.000 1.035 97 V CB -1.204 30.635 31.823 0.026 0.000 0.658 97 V HN 0.440 nan 8.190 nan 0.000 0.452 98 G N 0.941 109.693 108.800 -0.080 0.000 2.418 98 G HA2 -0.268 3.693 3.960 0.001 0.000 0.217 98 G HA3 -0.268 3.693 3.960 0.001 0.000 0.217 98 G C 1.859 176.770 174.900 0.018 0.000 1.158 98 G CA 1.758 46.858 45.100 -0.000 0.000 0.771 98 G HN 0.824 nan 8.290 nan 0.000 0.545 99 S N 1.189 116.847 115.700 -0.070 0.000 2.371 99 S HA 0.218 4.689 4.470 0.001 0.000 0.224 99 S C 2.630 177.173 174.600 -0.095 0.000 1.029 99 S CA 1.341 59.486 58.200 -0.091 0.000 0.978 99 S CB -0.492 62.536 63.200 -0.287 0.000 0.833 99 S HN 0.569 nan 8.310 nan 0.000 0.466 100 A N 2.231 124.975 122.820 -0.127 0.000 1.933 100 A HA 0.253 4.574 4.320 0.001 0.000 0.218 100 A C 2.492 179.889 177.584 -0.312 0.000 1.175 100 A CA 1.750 53.712 52.037 -0.125 0.000 0.628 100 A CB -1.433 17.529 19.000 -0.063 0.000 0.814 100 A HN 0.875 nan 8.150 nan 0.000 0.444 101 A N -0.532 121.936 122.820 -0.586 0.000 2.019 101 A HA 0.240 4.561 4.320 0.001 0.000 0.219 101 A C 2.230 179.878 177.584 0.106 0.000 1.164 101 A CA 1.726 53.512 52.037 -0.418 0.000 0.644 101 A CB -0.616 18.227 19.000 -0.261 0.000 0.805 101 A HN 1.056 nan 8.150 nan 0.000 0.449 102 A N -0.992 121.822 122.820 -0.009 0.000 2.218 102 A HA 0.479 4.800 4.320 0.001 0.000 0.209 102 A C 0.842 178.357 177.584 -0.115 0.000 1.168 102 A CA -0.127 51.770 52.037 -0.232 0.000 0.804 102 A CB -0.229 18.452 19.000 -0.532 0.000 0.834 102 A HN 0.419 nan 8.150 nan 0.000 0.482 103 L N 0.147 121.350 121.223 -0.033 0.000 2.421 103 L HA 0.323 4.664 4.340 0.001 0.000 0.263 103 L C -0.579 176.318 176.870 0.045 0.000 1.122 103 L CA -0.995 53.844 54.840 -0.001 0.000 0.804 103 L CB 0.523 42.601 42.059 0.032 0.000 1.150 103 L HN 0.046 nan 8.230 nan 0.000 0.457 104 D N 0.587 121.002 120.400 0.024 0.000 2.345 104 D HA 0.066 4.707 4.640 0.001 0.000 0.247 104 D C 0.954 177.285 176.300 0.052 0.000 1.108 104 D CA -0.177 53.843 54.000 0.034 0.000 0.894 104 D CB 0.750 41.548 40.800 -0.003 0.000 1.203 104 D HN 0.354 nan 8.370 nan 0.000 0.430 105 N N 0.363 119.108 118.700 0.075 0.000 2.184 105 N HA -0.163 4.577 4.740 0.001 0.000 0.190 105 N C 1.409 176.960 175.510 0.068 0.000 1.011 105 N CA 1.425 54.538 53.050 0.104 0.000 0.867 105 N CB -0.231 38.315 38.487 0.099 0.000 0.993 105 N HN 0.546 nan 8.380 nan 0.000 0.433 106 T N -2.589 111.921 114.554 -0.073 0.000 3.086 106 T HA 0.097 4.448 4.350 0.001 0.000 0.250 106 T C 0.182 174.668 174.700 -0.357 0.000 1.074 106 T CA -0.436 61.419 62.100 -0.408 0.000 0.988 106 T CB 0.126 68.767 68.868 -0.380 0.000 0.988 106 T HN -0.144 nan 8.240 nan 0.000 0.530 107 D N 2.081 122.411 120.400 -0.116 0.000 2.425 107 D HA 0.217 4.857 4.640 0.001 0.000 0.247 107 D C -0.168 176.137 176.300 0.008 0.000 1.147 107 D CA -0.310 53.660 54.000 -0.050 0.000 0.879 107 D CB 0.956 41.752 40.800 -0.007 0.000 1.179 107 D HN 0.203 nan 8.370 nan 0.000 0.456 108 L N 3.482 124.721 121.223 0.026 0.000 2.331 108 L HA 0.189 4.529 4.340 0.001 0.000 0.278 108 L C -0.749 176.167 176.870 0.075 0.000 1.106 108 L CA -0.205 54.673 54.840 0.064 0.000 0.824 108 L CB 1.224 43.338 42.059 0.092 0.000 1.142 108 L HN 0.086 nan 8.230 nan 0.000 0.443 109 V N 6.111 126.013 119.914 -0.020 0.000 2.417 109 V HA 0.437 4.558 4.120 0.001 0.000 0.291 109 V C -0.423 175.479 176.094 -0.321 0.000 1.024 109 V CA -0.415 61.873 62.300 -0.021 0.000 0.861 109 V CB 1.184 33.042 31.823 0.059 0.000 0.985 109 V HN 0.503 nan 8.190 nan 0.000 0.436 110 F N 2.519 122.419 119.950 -0.084 0.000 2.508 110 F HA 0.886 5.414 4.527 0.001 0.000 0.325 110 F C 0.777 176.574 175.800 -0.005 0.000 1.090 110 F CA -0.084 57.851 58.000 -0.109 0.000 0.945 110 F CB 2.331 41.324 39.000 -0.012 0.000 1.156 110 F HN 0.663 nan 8.300 nan 0.000 0.463 111 G N 0.078 108.921 108.800 0.073 0.000 2.846 111 G HA2 0.785 4.746 3.960 0.001 0.000 0.299 111 G HA3 0.785 4.746 3.960 0.001 0.000 0.299 111 G C -1.570 173.373 174.900 0.071 0.000 1.242 111 G CA -0.081 45.096 45.100 0.127 0.000 0.800 111 G HN 0.899 nan 8.290 nan 0.000 0.538 112 A N -1.666 121.154 122.820 -0.001 0.000 3.988 112 A HA 0.693 5.014 4.320 0.001 0.000 0.178 112 A C 0.172 177.629 177.584 -0.210 0.000 0.740 112 A CA 0.286 52.244 52.037 -0.132 0.000 0.806 112 A CB -0.337 18.513 19.000 -0.251 0.000 1.517 112 A HN 1.435 nan 8.150 nan 0.000 0.811 113 Y N -0.817 119.469 120.300 -0.024 0.000 2.493 113 Y HA 0.485 5.035 4.550 0.001 0.000 0.275 113 Y C 1.130 176.974 175.900 -0.092 0.000 1.183 113 Y CA -0.370 57.678 58.100 -0.088 0.000 1.258 113 Y CB 0.113 38.505 38.460 -0.112 0.000 1.108 113 Y HN 0.259 nan 8.280 nan 0.000 0.521 114 R N 0.537 120.878 120.500 -0.264 0.000 2.507 114 R HA 0.182 4.522 4.340 0.001 0.000 0.298 114 R C -0.184 175.768 176.300 -0.580 0.000 0.999 114 R CA 0.127 56.083 56.100 -0.241 0.000 1.082 114 R CB 0.305 30.511 30.300 -0.157 0.000 1.246 114 R HN 0.354 nan 8.270 nan 0.000 0.553 115 E N 0.240 120.218 120.200 -0.370 0.000 2.501 115 E HA 0.238 4.589 4.350 0.001 0.000 0.200 115 E C 1.321 177.815 176.600 -0.177 0.000 1.016 115 E CA 0.036 56.169 56.400 -0.446 0.000 0.921 115 E CB 0.603 30.255 29.700 -0.080 0.000 1.034 115 E HN 0.186 nan 8.360 nan 0.000 0.468 116 A N 0.446 123.192 122.820 -0.122 0.000 1.986 116 A HA -0.152 4.169 4.320 0.001 0.000 0.220 116 A C 2.288 179.813 177.584 -0.098 0.000 1.171 116 A CA 1.809 53.815 52.037 -0.051 0.000 0.640 116 A CB -1.006 17.966 19.000 -0.047 0.000 0.811 116 A HN 0.378 nan 8.150 nan 0.000 0.451 117 G N -0.672 108.038 108.800 -0.149 0.000 2.450 117 G HA2 -0.102 3.858 3.960 0.001 0.000 0.220 117 G HA3 -0.102 3.858 3.960 0.001 0.000 0.220 117 G C 1.454 176.395 174.900 0.068 0.000 1.130 117 G CA 1.181 46.269 45.100 -0.021 0.000 0.760 117 G HN 0.345 nan 8.290 nan 0.000 0.557 118 V N 0.750 120.683 119.914 0.032 0.000 2.295 118 V HA -0.127 3.994 4.120 0.001 0.000 0.246 118 V C 2.881 179.026 176.094 0.086 0.000 1.049 118 V CA 1.418 63.788 62.300 0.117 0.000 1.024 118 V CB -0.441 31.497 31.823 0.192 0.000 0.648 118 V HN 0.349 nan 8.190 nan 0.000 0.447 119 L N -1.212 119.923 121.223 -0.148 0.000 2.046 119 L HA -0.237 4.104 4.340 0.001 0.000 0.208 119 L C 2.519 179.439 176.870 0.083 0.000 1.077 119 L CA 1.884 56.566 54.840 -0.263 0.000 0.747 119 L CB -0.453 41.172 42.059 -0.725 0.000 0.896 119 L HN 0.369 nan 8.230 nan 0.000 0.432 120 M N -0.986 118.767 119.600 0.255 0.000 2.086 120 M HA -0.292 4.189 4.480 0.001 0.000 0.261 120 M C 2.188 178.594 176.300 0.177 0.000 1.067 120 M CA 1.872 57.340 55.300 0.280 0.000 1.116 120 M CB -0.645 32.058 32.600 0.173 0.000 1.348 120 M HN 0.183 nan 8.290 nan 0.000 0.407 121 Y N 0.501 120.849 120.300 0.080 0.000 2.207 121 Y HA -0.151 4.400 4.550 0.001 0.000 0.287 121 Y C 1.628 177.570 175.900 0.070 0.000 1.156 121 Y CA 1.834 59.976 58.100 0.070 0.000 1.182 121 Y CB -0.133 38.368 38.460 0.069 0.000 0.979 121 Y HN 0.201 nan 8.280 nan 0.000 0.521 122 R N 0.927 121.475 120.500 0.081 0.000 2.346 122 R HA -0.035 4.306 4.340 0.001 0.000 0.225 122 R C -0.441 175.854 176.300 -0.008 0.000 0.987 122 R CA 0.803 56.919 56.100 0.026 0.000 1.106 122 R CB -0.335 30.028 30.300 0.105 0.000 1.090 122 R HN 0.367 nan 8.270 nan 0.000 0.502 123 D N -0.489 119.900 120.400 -0.019 0.000 2.870 123 D HA -0.254 4.387 4.640 0.001 0.000 0.228 123 D C -0.693 175.622 176.300 0.026 0.000 1.147 123 D CA 0.934 54.932 54.000 -0.002 0.000 0.757 123 D CB -1.473 39.302 40.800 -0.041 0.000 1.091 123 D HN 0.294 nan 8.370 nan 0.000 0.429 124 Y N 0.940 121.150 120.300 -0.151 0.000 2.632 124 Y HA 0.265 4.815 4.550 0.001 0.000 0.329 124 Y C -1.859 173.883 175.900 -0.263 0.000 1.174 124 Y CA -1.534 56.370 58.100 -0.327 0.000 1.469 124 Y CB 0.521 38.575 38.460 -0.677 0.000 1.242 124 Y HN -0.111 nan 8.280 nan 0.000 0.540 125 P HA 0.041 nan 4.420 nan 0.000 0.268 125 P C 0.727 177.853 177.300 -0.290 0.000 1.205 125 P CA 0.164 63.056 63.100 -0.347 0.000 0.771 125 P CB 0.741 32.221 31.700 -0.367 0.000 0.858 126 L N 1.886 123.107 121.223 -0.003 0.000 2.081 126 L HA -0.245 4.096 4.340 0.001 0.000 0.212 126 L C 2.299 179.204 176.870 0.057 0.000 1.080 126 L CA 1.768 56.696 54.840 0.147 0.000 0.754 126 L CB -0.683 41.439 42.059 0.104 0.000 0.893 126 L HN 0.546 nan 8.230 nan 0.000 0.433 127 E N 0.711 120.877 120.200 -0.055 0.000 2.171 127 E HA -0.241 4.110 4.350 0.001 0.000 0.197 127 E C 2.221 178.759 176.600 -0.104 0.000 0.997 127 E CA 1.240 57.597 56.400 -0.072 0.000 0.810 127 E CB -0.012 29.630 29.700 -0.098 0.000 0.738 127 E HN 0.541 nan 8.360 nan 0.000 0.467 128 L N -0.538 120.509 121.223 -0.293 0.000 2.202 128 L HA -0.009 4.332 4.340 0.001 0.000 0.205 128 L C 2.206 179.004 176.870 -0.120 0.000 1.083 128 L CA 0.185 54.813 54.840 -0.354 0.000 0.790 128 L CB -0.313 41.238 42.059 -0.847 0.000 0.942 128 L HN 0.127 nan 8.230 nan 0.000 0.452 129 F N 0.480 120.351 119.950 -0.131 0.000 2.095 129 F HA -0.251 4.276 4.527 0.001 0.000 0.298 129 F C 2.549 178.504 175.800 0.259 0.000 1.104 129 F CA 1.654 59.685 58.000 0.051 0.000 1.232 129 F CB -0.518 38.447 39.000 -0.058 0.000 0.987 129 F HN 0.002 nan 8.300 nan 0.000 0.475 130 M N -0.933 118.888 119.600 0.369 0.000 2.349 130 M HA -0.027 4.454 4.480 0.001 0.000 0.266 130 M C 2.375 178.872 176.300 0.328 0.000 1.076 130 M CA 1.107 56.623 55.300 0.359 0.000 1.126 130 M CB -0.602 32.151 32.600 0.255 0.000 1.392 130 M HN 0.153 nan 8.290 nan 0.000 0.440 131 A N 0.145 123.083 122.820 0.198 0.000 1.902 131 A HA -0.189 4.132 4.320 0.001 0.000 0.217 131 A C 2.210 179.921 177.584 0.212 0.000 1.181 131 A CA 1.455 53.583 52.037 0.150 0.000 0.623 131 A CB -0.608 18.431 19.000 0.064 0.000 0.818 131 A HN 0.431 nan 8.150 nan 0.000 0.443 132 Q N -0.246 119.727 119.800 0.289 0.000 2.046 132 Q HA -0.152 4.189 4.340 0.001 0.000 0.200 132 Q C 2.277 178.425 176.000 0.247 0.000 0.975 132 Q CA 1.964 57.946 55.803 0.297 0.000 0.836 132 Q CB -0.600 28.415 28.738 0.463 0.000 0.896 132 Q HN 0.675 nan 8.270 nan 0.000 0.428 133 C N -0.092 119.393 119.300 0.309 0.000 2.425 133 C HA -0.136 4.325 4.460 0.001 0.000 0.277 133 C C 2.379 177.341 174.990 -0.048 0.000 1.280 133 C CA 0.455 59.566 59.018 0.155 0.000 1.744 133 C CB -1.336 26.518 27.740 0.191 0.000 1.989 133 C HN 0.499 nan 8.230 nan 0.000 0.491 134 Y N 0.458 120.796 120.300 0.062 0.000 2.523 134 Y HA 0.221 4.771 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 0.867 58.956 58.100 -0.017 0.000 1.296 134 Y CB -0.513 37.895 38.460 -0.086 0.000 1.045 134 Y HN 0.391 nan 8.280 nan 0.000 0.538 135 G N 1.844 110.718 108.800 0.123 0.000 2.323 135 G HA2 -0.364 3.597 3.960 0.001 0.000 0.292 135 G HA3 -0.364 3.597 3.960 0.001 0.000 0.292 135 G C -0.142 174.786 174.900 0.047 0.000 1.040 135 G CA 0.446 45.592 45.100 0.076 0.000 0.942 135 G HN 0.544 nan 8.290 nan 0.000 0.506 136 N N -0.702 118.035 118.700 0.060 0.000 2.476 136 N HA 0.548 5.288 4.740 0.001 0.000 0.287 136 N C 1.878 177.391 175.510 0.004 0.000 1.262 136 N CA -0.631 52.418 53.050 -0.003 0.000 0.980 136 N CB 0.223 38.691 38.487 -0.033 0.000 1.163 136 N HN 0.580 nan 8.380 nan 0.000 0.592 137 I N -3.640 116.921 120.570 -0.014 0.000 2.567 137 I HA -0.112 4.059 4.170 0.001 0.000 0.257 137 I C 0.952 177.075 176.117 0.009 0.000 1.184 137 I CA 1.145 62.449 61.300 0.005 0.000 1.451 137 I CB -0.419 37.582 38.000 0.002 0.000 1.089 137 I HN 0.307 nan 8.210 nan 0.000 0.441 138 S N -0.045 115.654 115.700 -0.001 0.000 2.562 138 S HA -0.036 4.435 4.470 0.001 0.000 0.221 138 S C 0.595 175.204 174.600 0.016 0.000 0.975 138 S CA 0.196 58.394 58.200 -0.004 0.000 0.918 138 S CB -0.644 62.540 63.200 -0.027 0.000 0.772 138 S HN 0.544 nan 8.310 nan 0.000 0.531 139 D N 1.369 121.794 120.400 0.042 0.000 2.371 139 D HA 0.118 4.758 4.640 0.001 0.000 0.256 139 D C 0.934 177.275 176.300 0.069 0.000 1.193 139 D CA -0.001 54.043 54.000 0.074 0.000 0.881 139 D CB 0.424 41.281 40.800 0.095 0.000 1.143 139 D HN 0.080 nan 8.370 nan 0.000 0.473 140 L N 3.132 124.401 121.223 0.076 0.000 2.362 140 L HA 0.058 4.398 4.340 0.001 0.000 0.219 140 L C 2.176 179.090 176.870 0.073 0.000 1.134 140 L CA 0.776 55.656 54.840 0.067 0.000 0.807 140 L CB -0.110 41.988 42.059 0.065 0.000 0.927 140 L HN 0.554 nan 8.230 nan 0.000 0.447 141 G N -0.625 108.229 108.800 0.091 0.000 2.920 141 G HA2 -0.080 3.881 3.960 0.001 0.000 0.208 141 G HA3 -0.080 3.881 3.960 0.001 0.000 0.208 141 G C 0.874 175.814 174.900 0.067 0.000 1.159 141 G CA -0.202 44.948 45.100 0.084 0.000 0.784 141 G HN 0.380 nan 8.290 nan 0.000 0.535 142 K N -1.405 119.035 120.400 0.067 0.000 3.088 142 K HA -0.210 4.110 4.320 0.001 0.000 0.273 142 K C 1.341 177.979 176.600 0.064 0.000 1.111 142 K CA 0.343 56.668 56.287 0.063 0.000 0.803 142 K CB -1.718 30.816 32.500 0.057 0.000 1.226 142 K HN 1.028 nan 8.250 nan 0.000 0.485 143 G N 0.022 108.862 108.800 0.065 0.000 2.168 143 G HA2 -0.390 3.571 3.960 0.001 0.000 0.257 143 G HA3 -0.390 3.571 3.960 0.001 0.000 0.257 143 G C 0.754 175.677 174.900 0.038 0.000 0.997 143 G CA 0.896 46.032 45.100 0.060 0.000 0.708 143 G HN 0.505 nan 8.290 nan 0.000 0.520 144 R N -0.624 119.891 120.500 0.025 0.000 2.127 144 R HA 0.127 4.468 4.340 0.001 0.000 0.217 144 R C 1.472 177.746 176.300 -0.042 0.000 1.074 144 R CA 0.867 56.963 56.100 -0.006 0.000 0.991 144 R CB 0.060 30.355 30.300 -0.008 0.000 0.895 144 R HN 0.535 nan 8.270 nan 0.000 0.450 145 Q N 0.219 119.992 119.800 -0.045 0.000 2.204 145 Q HA 0.276 4.617 4.340 0.001 0.000 0.254 145 Q C -0.281 175.605 176.000 -0.190 0.000 0.981 145 Q CA -0.655 55.061 55.803 -0.144 0.000 0.897 145 Q CB 1.863 30.532 28.738 -0.116 0.000 1.273 145 Q HN 0.048 nan 8.270 nan 0.000 0.464 146 M N 1.831 121.198 119.600 -0.388 0.000 2.245 146 M HA 0.060 4.541 4.480 0.001 0.000 0.312 146 M C -2.090 174.145 176.300 -0.109 0.000 1.070 146 M CA -1.111 53.999 55.300 -0.317 0.000 1.162 146 M CB 0.025 32.305 32.600 -0.534 0.000 1.448 146 M HN 0.255 nan 8.290 nan 0.000 0.446 147 P HA -0.070 nan 4.420 nan 0.000 0.269 147 P C 0.119 177.588 177.300 0.282 0.000 1.211 147 P CA 0.336 63.560 63.100 0.206 0.000 0.781 147 P CB 0.263 32.122 31.700 0.265 0.000 0.877 148 V N -1.384 118.469 119.914 -0.103 0.000 2.666 148 V HA -0.280 3.841 4.120 0.001 0.000 0.147 148 V C 0.000 175.667 176.094 -0.711 0.000 0.450 148 V CA 1.386 63.252 62.300 -0.724 0.000 1.232 148 V CB -3.130 28.466 31.823 -0.379 0.000 1.437 148 V HN 0.739 nan 8.190 nan 0.000 1.056 149 H N 0.527 119.356 119.070 -0.403 0.000 2.745 149 H HA 0.411 4.968 4.556 0.001 0.000 0.235 149 H C 0.139 175.438 175.328 -0.048 0.000 1.815 149 H CA 0.022 55.991 56.048 -0.132 0.000 1.321 149 H CB -0.018 29.728 29.762 -0.027 0.000 1.716 149 H HN 0.651 nan 8.280 nan 0.000 0.546 150 Y N 0.536 120.971 120.300 0.226 0.000 2.298 150 Y HA 0.431 4.982 4.550 0.001 0.000 0.329 150 Y C 1.208 177.209 175.900 0.170 0.000 1.293 150 Y CA -0.534 57.648 58.100 0.137 0.000 1.388 150 Y CB 1.302 39.749 38.460 -0.023 0.000 1.309 150 Y HN 0.472 nan 8.280 nan 0.000 0.544 151 G N -0.809 108.130 108.800 0.232 0.000 2.732 151 G HA2 0.464 4.424 3.960 0.001 0.000 0.296 151 G HA3 0.464 4.424 3.960 0.001 0.000 0.296 151 G C -2.251 172.663 174.900 0.024 0.000 1.448 151 G CA -0.696 44.529 45.100 0.207 0.000 0.911 151 G HN 0.825 nan 8.290 nan 0.000 0.528 152 C N 3.012 122.322 119.300 0.017 0.000 2.727 152 C HA 0.573 5.033 4.460 0.001 0.000 0.369 152 C C 1.286 176.255 174.990 -0.036 0.000 1.067 152 C CA -0.718 58.274 59.018 -0.042 0.000 1.273 152 C CB 0.787 28.402 27.740 -0.208 0.000 1.778 152 C HN 1.029 nan 8.230 nan 0.000 0.467 153 K N 2.664 123.038 120.400 -0.043 0.000 2.097 153 K HA -0.143 4.178 4.320 0.001 0.000 0.205 153 K C 1.815 178.275 176.600 -0.232 0.000 1.050 153 K CA 2.055 58.281 56.287 -0.102 0.000 0.938 153 K CB -0.042 32.425 32.500 -0.056 0.000 0.718 153 K HN 0.889 nan 8.250 nan 0.000 0.442 154 E N 0.483 120.588 120.200 -0.159 0.000 2.160 154 E HA -0.190 4.161 4.350 0.001 0.000 0.195 154 E C 1.088 177.531 176.600 -0.261 0.000 0.991 154 E CA 1.115 57.406 56.400 -0.181 0.000 0.810 154 E CB 0.204 29.868 29.700 -0.060 0.000 0.742 154 E HN 0.254 nan 8.360 nan 0.000 0.466 155 R N -0.688 119.708 120.500 -0.174 0.000 2.507 155 R HA 0.130 4.471 4.340 0.001 0.000 0.298 155 R C -0.435 175.901 176.300 0.060 0.000 0.999 155 R CA -0.010 56.069 56.100 -0.034 0.000 1.082 155 R CB 0.324 30.623 30.300 -0.001 0.000 1.246 155 R HN 0.234 nan 8.270 nan 0.000 0.553 156 H N -0.676 118.426 119.070 0.054 0.000 2.756 156 H HA -0.228 4.328 4.556 0.001 0.000 0.315 156 H C -1.072 174.278 175.328 0.036 0.000 1.210 156 H CA 0.897 56.962 56.048 0.028 0.000 1.150 156 H CB -1.755 28.026 29.762 0.032 0.000 1.463 156 H HN 0.224 nan 8.280 nan 0.000 0.427 157 F N 0.803 120.696 119.950 -0.096 0.000 2.513 157 F HA 0.402 4.930 4.527 0.001 0.000 0.358 157 F C -0.293 175.396 175.800 -0.186 0.000 1.118 157 F CA -0.740 57.181 58.000 -0.131 0.000 1.037 157 F CB 0.780 39.691 39.000 -0.149 0.000 1.276 157 F HN -0.095 nan 8.300 nan 0.000 0.446 158 V N 4.553 124.159 119.914 -0.514 0.000 2.585 158 V HA 0.045 4.165 4.120 0.001 0.000 0.296 158 V C 0.721 176.669 176.094 -0.243 0.000 1.035 158 V CA -0.024 62.006 62.300 -0.450 0.000 1.084 158 V CB 0.798 32.051 31.823 -0.949 0.000 0.953 158 V HN 0.767 nan 8.190 nan 0.000 0.483 159 T N 6.941 121.468 114.554 -0.045 0.000 2.866 159 T HA 0.059 4.410 4.350 0.001 0.000 0.293 159 T C 0.299 175.034 174.700 0.059 0.000 1.005 159 T CA -0.156 61.990 62.100 0.076 0.000 1.162 159 T CB -0.223 68.693 68.868 0.081 0.000 0.968 159 T HN 0.276 nan 8.240 nan 0.000 0.530 160 I N 3.654 124.293 120.570 0.114 0.000 2.692 160 I HA 0.154 4.325 4.170 0.001 0.000 0.284 160 I C 1.061 177.250 176.117 0.120 0.000 1.159 160 I CA 0.029 61.370 61.300 0.069 0.000 1.423 160 I CB 0.254 38.266 38.000 0.020 0.000 1.380 160 I HN 0.773 nan 8.210 nan 0.000 0.580 161 S N 3.103 118.870 115.700 0.113 0.000 2.568 161 S HA 0.460 4.930 4.470 0.001 0.000 0.293 161 S C 0.688 175.392 174.600 0.174 0.000 1.089 161 S CA -0.608 57.703 58.200 0.185 0.000 0.945 161 S CB 1.793 65.068 63.200 0.125 0.000 1.077 161 S HN 0.485 nan 8.310 nan 0.000 0.485 162 S N 1.284 117.141 115.700 0.262 0.000 2.368 162 S HA 0.073 4.544 4.470 0.001 0.000 0.225 162 S C -1.800 172.887 174.600 0.145 0.000 1.030 162 S CA 0.652 58.996 58.200 0.240 0.000 0.999 162 S CB -1.585 61.733 63.200 0.197 0.000 0.844 162 S HN 0.688 nan 8.310 nan 0.000 0.459 163 P HA 0.152 nan 4.420 nan 0.000 0.266 163 P C -0.560 176.785 177.300 0.075 0.000 1.215 163 P CA 0.171 63.312 63.100 0.068 0.000 0.763 163 P CB 0.212 31.936 31.700 0.041 0.000 0.806 164 L N 2.580 123.852 121.223 0.082 0.000 2.439 164 L HA 0.223 4.563 4.340 0.001 0.000 0.269 164 L C 1.404 178.294 176.870 0.033 0.000 1.179 164 L CA 0.353 55.245 54.840 0.087 0.000 0.828 164 L CB -0.023 42.099 42.059 0.105 0.000 1.106 164 L HN 0.627 nan 8.230 nan 0.000 0.467 165 A N 0.777 123.612 122.820 0.025 0.000 3.661 165 A HA -0.269 4.052 4.320 0.001 0.000 0.269 165 A C 1.679 179.219 177.584 -0.073 0.000 1.056 165 A CA 1.577 53.581 52.037 -0.055 0.000 1.159 165 A CB -2.363 16.565 19.000 -0.119 0.000 1.105 165 A HN 0.920 nan 8.150 nan 0.000 0.907 166 T N -0.770 113.768 114.554 -0.028 0.000 2.881 166 T HA -0.177 4.173 4.350 0.001 0.000 0.270 166 T C 1.741 176.415 174.700 -0.044 0.000 1.068 166 T CA 1.672 63.747 62.100 -0.041 0.000 1.131 166 T CB -0.448 68.417 68.868 -0.005 0.000 0.871 166 T HN 1.115 nan 8.240 nan 0.000 0.479 167 Q N 1.294 121.097 119.800 0.005 0.000 2.436 167 Q HA 0.063 4.403 4.340 0.001 0.000 0.209 167 Q C 2.092 178.013 176.000 -0.132 0.000 0.965 167 Q CA 0.659 56.472 55.803 0.018 0.000 0.910 167 Q CB -0.698 28.160 28.738 0.199 0.000 0.980 167 Q HN 0.610 nan 8.270 nan 0.000 0.491 168 I N 2.354 122.855 120.570 -0.116 0.000 2.133 168 I HA -0.146 4.024 4.170 0.001 0.000 0.238 168 I C -0.348 175.683 176.117 -0.142 0.000 1.074 168 I CA 1.186 62.417 61.300 -0.116 0.000 1.342 168 I CB -1.513 36.327 38.000 -0.267 0.000 1.053 168 I HN 0.144 nan 8.210 nan 0.000 0.404 169 P HA -0.129 nan 4.420 nan 0.000 0.225 169 P C 1.337 178.488 177.300 -0.248 0.000 1.156 169 P CA 1.341 64.288 63.100 -0.254 0.000 0.787 169 P CB -0.021 31.459 31.700 -0.366 0.000 0.802 170 Q N 0.271 119.905 119.800 -0.277 0.000 2.050 170 Q HA -0.098 4.243 4.340 0.001 0.000 0.202 170 Q C 2.479 178.106 176.000 -0.621 0.000 0.980 170 Q CA 1.742 57.351 55.803 -0.322 0.000 0.840 170 Q CB -0.797 27.803 28.738 -0.230 0.000 0.898 170 Q HN 0.178 nan 8.270 nan 0.000 0.424 171 A N 0.546 122.767 122.820 -0.998 0.000 1.948 171 A HA -0.177 4.143 4.320 0.001 0.000 0.220 171 A C 2.347 179.683 177.584 -0.414 0.000 1.177 171 A CA 1.577 52.943 52.037 -1.118 0.000 0.636 171 A CB -0.773 17.782 19.000 -0.743 0.000 0.815 171 A HN 0.225 nan 8.150 nan 0.000 0.449 172 V N -0.235 119.543 119.914 -0.226 0.000 2.358 172 V HA -0.161 3.960 4.120 0.001 0.000 0.246 172 V C 2.830 178.929 176.094 0.007 0.000 1.047 172 V CA 1.889 64.153 62.300 -0.060 0.000 1.035 172 V CB -1.498 30.358 31.823 0.055 0.000 0.658 172 V HN 0.612 nan 8.190 nan 0.000 0.452 173 G N -0.219 108.565 108.800 -0.026 0.000 2.440 173 G HA2 -0.238 3.722 3.960 0.001 0.000 0.218 173 G HA3 -0.238 3.722 3.960 0.001 0.000 0.218 173 G C 1.757 176.715 174.900 0.097 0.000 1.154 173 G CA 1.099 46.230 45.100 0.052 0.000 0.767 173 G HN 0.612 nan 8.290 nan 0.000 0.552 174 A N 0.983 123.827 122.820 0.041 0.000 1.933 174 A HA 0.311 4.631 4.320 0.001 0.000 0.218 174 A C 2.773 180.417 177.584 0.100 0.000 1.175 174 A CA 2.139 54.251 52.037 0.125 0.000 0.628 174 A CB -0.621 18.543 19.000 0.274 0.000 0.814 174 A HN 0.758 nan 8.150 nan 0.000 0.444 175 A N -1.691 121.161 122.820 0.053 0.000 1.929 175 A HA -0.048 4.273 4.320 0.001 0.000 0.216 175 A C 2.101 179.712 177.584 0.045 0.000 1.176 175 A CA 1.482 53.536 52.037 0.029 0.000 0.628 175 A CB -0.744 18.241 19.000 -0.025 0.000 0.816 175 A HN 0.651 nan 8.150 nan 0.000 0.444 176 Y N 0.690 120.990 120.300 0.001 0.000 2.145 176 Y HA -0.137 4.414 4.550 0.001 0.000 0.286 176 Y C 2.671 178.582 175.900 0.017 0.000 1.145 176 Y CA 1.373 59.481 58.100 0.013 0.000 1.148 176 Y CB -0.443 38.033 38.460 0.027 0.000 0.981 176 Y HN 0.311 nan 8.280 nan 0.000 0.507 177 A N 0.231 123.129 122.820 0.130 0.000 1.933 177 A HA -0.122 4.199 4.320 0.001 0.000 0.218 177 A C 2.413 179.983 177.584 -0.023 0.000 1.175 177 A CA 1.805 53.880 52.037 0.063 0.000 0.628 177 A CB -1.476 17.591 19.000 0.111 0.000 0.814 177 A HN 0.585 nan 8.150 nan 0.000 0.444 178 A N -0.042 122.770 122.820 -0.013 0.000 1.908 178 A HA -0.206 4.115 4.320 0.001 0.000 0.218 178 A C 2.123 179.659 177.584 -0.079 0.000 1.181 178 A CA 2.132 54.151 52.037 -0.031 0.000 0.627 178 A CB -0.501 18.493 19.000 -0.011 0.000 0.818 178 A HN 0.587 nan 8.150 nan 0.000 0.445 179 K N -0.491 119.827 120.400 -0.138 0.000 2.032 179 K HA -0.179 4.142 4.320 0.001 0.000 0.209 179 K C 2.303 178.787 176.600 -0.192 0.000 1.048 179 K CA 1.582 57.759 56.287 -0.183 0.000 0.927 179 K CB -0.211 32.117 32.500 -0.286 0.000 0.712 179 K HN 0.420 nan 8.250 nan 0.000 0.441 180 R N -0.273 120.078 120.500 -0.248 0.000 2.096 180 R HA -0.077 4.264 4.340 0.001 0.000 0.235 180 R C 2.249 178.497 176.300 -0.087 0.000 1.127 180 R CA 1.168 57.162 56.100 -0.175 0.000 0.968 180 R CB -0.287 29.921 30.300 -0.154 0.000 0.861 180 R HN 0.270 nan 8.270 nan 0.000 0.440 181 A N 0.898 123.679 122.820 -0.065 0.000 2.168 181 A HA -0.116 4.205 4.320 0.001 0.000 0.215 181 A C 0.519 178.083 177.584 -0.034 0.000 1.152 181 A CA 0.774 52.791 52.037 -0.032 0.000 0.716 181 A CB -0.334 18.657 19.000 -0.016 0.000 0.794 181 A HN 0.508 nan 8.150 nan 0.000 0.465 182 N N -2.748 115.923 118.700 -0.049 0.000 2.725 182 N HA -0.267 4.474 4.740 0.001 0.000 0.249 182 N C 0.841 176.331 175.510 -0.033 0.000 1.103 182 N CA 0.912 53.937 53.050 -0.042 0.000 0.707 182 N CB -1.353 37.114 38.487 -0.034 0.000 1.043 182 N HN 0.628 nan 8.380 nan 0.000 0.553 183 A N 0.732 123.531 122.820 -0.034 0.000 1.954 183 A HA -0.295 4.026 4.320 0.001 0.000 0.222 183 A C 1.190 178.755 177.584 -0.033 0.000 1.199 183 A CA 2.068 54.086 52.037 -0.031 0.000 0.657 183 A CB -0.343 18.638 19.000 -0.032 0.000 0.823 183 A HN 0.663 nan 8.150 nan 0.000 0.463 184 N N -1.458 117.221 118.700 -0.036 0.000 2.725 184 N HA -0.177 4.564 4.740 0.001 0.000 0.251 184 N C -0.024 175.462 175.510 -0.040 0.000 1.031 184 N CA 1.632 54.660 53.050 -0.036 0.000 0.720 184 N CB -1.015 37.454 38.487 -0.030 0.000 0.930 184 N HN 0.862 nan 8.380 nan 0.000 0.543 185 R N -0.656 119.818 120.500 -0.043 0.000 2.750 185 R HA 0.714 5.054 4.340 0.001 0.000 0.281 185 R C -0.871 175.404 176.300 -0.041 0.000 0.972 185 R CA -0.692 55.380 56.100 -0.047 0.000 0.912 185 R CB 1.994 32.265 30.300 -0.048 0.000 1.187 185 R HN -0.017 nan 8.270 nan 0.000 0.464 186 V N 3.558 123.447 119.914 -0.041 0.000 2.975 186 V HA 0.592 4.712 4.120 0.001 0.000 0.318 186 V C -0.845 175.238 176.094 -0.019 0.000 1.077 186 V CA -0.626 61.649 62.300 -0.041 0.000 1.000 186 V CB 2.243 34.031 31.823 -0.058 0.000 1.066 186 V HN 0.561 nan 8.190 nan 0.000 0.452 187 V N 4.905 124.806 119.914 -0.021 0.000 2.628 187 V HA 0.554 4.675 4.120 0.001 0.000 0.306 187 V C -0.275 175.801 176.094 -0.030 0.000 1.045 187 V CA -0.548 61.770 62.300 0.030 0.000 0.905 187 V CB 1.730 33.586 31.823 0.055 0.000 0.997 187 V HN 0.718 nan 8.190 nan 0.000 0.436 188 I N 3.524 124.104 120.570 0.016 0.000 2.530 188 I HA 0.684 4.854 4.170 0.001 0.000 0.297 188 I C -1.032 175.081 176.117 -0.008 0.000 1.011 188 I CA -0.295 60.952 61.300 -0.089 0.000 1.107 188 I CB 1.601 39.498 38.000 -0.172 0.000 1.285 188 I HN 0.775 nan 8.210 nan 0.000 0.436 189 C N 7.309 126.581 119.300 -0.048 0.000 2.381 189 C HA 0.573 5.034 4.460 0.001 0.000 0.328 189 C C -1.076 174.064 174.990 0.250 0.000 1.190 189 C CA -0.402 58.730 59.018 0.190 0.000 1.369 189 C CB 0.028 27.916 27.740 0.247 0.000 2.029 189 C HN 0.731 nan 8.230 nan 0.000 0.448 190 Y N 5.522 126.019 120.300 0.328 0.000 2.361 190 Y HA 0.776 5.326 4.550 0.001 0.000 0.332 190 Y C 0.262 176.368 175.900 0.342 0.000 1.101 190 Y CA -0.231 58.015 58.100 0.243 0.000 1.137 190 Y CB 1.106 39.658 38.460 0.154 0.000 1.207 190 Y HN 0.722 nan 8.280 nan 0.000 0.463 191 F N -1.324 118.826 119.950 0.333 0.000 2.719 191 F HA 0.785 5.313 4.527 0.001 0.000 0.309 191 F C -0.289 175.612 175.800 0.168 0.000 1.138 191 F CA -1.787 56.322 58.000 0.182 0.000 0.943 191 F CB 0.460 39.538 39.000 0.131 0.000 1.304 191 F HN 0.599 nan 8.300 nan 0.000 0.445 192 G N 0.262 109.199 108.800 0.228 0.000 2.547 192 G HA2 0.410 4.371 3.960 0.001 0.000 0.291 192 G HA3 0.410 4.371 3.960 0.001 0.000 0.291 192 G C 0.423 175.464 174.900 0.234 0.000 1.211 192 G CA -0.042 45.154 45.100 0.160 0.000 0.950 192 G HN 0.942 nan 8.290 nan 0.000 0.504 193 E N 0.108 120.419 120.200 0.186 0.000 2.208 193 E HA -0.045 4.305 4.350 0.001 0.000 0.193 193 E C 2.106 178.847 176.600 0.235 0.000 0.988 193 E CA 1.349 57.882 56.400 0.222 0.000 0.828 193 E CB -0.967 28.882 29.700 0.249 0.000 0.763 193 E HN 0.480 nan 8.360 nan 0.000 0.478 194 G N 1.600 110.520 108.800 0.200 0.000 2.433 194 G HA2 -0.207 3.753 3.960 0.001 0.000 0.216 194 G HA3 -0.207 3.753 3.960 0.001 0.000 0.216 194 G C 1.860 176.845 174.900 0.142 0.000 1.186 194 G CA 1.792 46.989 45.100 0.162 0.000 0.779 194 G HN 0.505 nan 8.290 nan 0.000 0.543 195 A N 1.138 124.058 122.820 0.166 0.000 1.986 195 A HA 0.185 4.506 4.320 0.001 0.000 0.220 195 A C 2.715 180.326 177.584 0.045 0.000 1.171 195 A CA 2.222 54.334 52.037 0.125 0.000 0.640 195 A CB -0.680 18.431 19.000 0.185 0.000 0.811 195 A HN 0.914 nan 8.150 nan 0.000 0.451 196 A N -0.855 122.035 122.820 0.116 0.000 2.125 196 A HA 0.016 4.337 4.320 0.001 0.000 0.219 196 A C 2.212 179.735 177.584 -0.100 0.000 1.156 196 A CA 1.651 53.663 52.037 -0.042 0.000 0.671 196 A CB -0.553 18.526 19.000 0.131 0.000 0.794 196 A HN 0.422 nan 8.150 nan 0.000 0.459 197 S N 0.032 115.724 115.700 -0.013 0.000 2.489 197 S HA 0.012 4.483 4.470 0.001 0.000 0.228 197 S C 0.684 175.246 174.600 -0.064 0.000 0.995 197 S CA 0.037 58.226 58.200 -0.020 0.000 0.934 197 S CB -0.067 63.152 63.200 0.032 0.000 0.771 197 S HN 0.586 nan 8.310 nan 0.000 0.522 198 E N 0.605 120.755 120.200 -0.084 0.000 2.404 198 E HA 0.108 4.459 4.350 0.001 0.000 0.261 198 E C 1.420 177.945 176.600 -0.124 0.000 1.074 198 E CA 0.099 56.445 56.400 -0.090 0.000 0.917 198 E CB 0.554 30.203 29.700 -0.086 0.000 0.965 198 E HN 0.294 nan 8.360 nan 0.000 0.433 199 G N 2.609 111.354 108.800 -0.092 0.000 2.442 199 G HA2 -0.278 3.683 3.960 0.001 0.000 0.219 199 G HA3 -0.278 3.683 3.960 0.001 0.000 0.219 199 G C 0.932 175.767 174.900 -0.108 0.000 1.141 199 G CA 0.538 45.593 45.100 -0.075 0.000 0.763 199 G HN 0.415 nan 8.290 nan 0.000 0.554 200 D N 0.804 121.113 120.400 -0.152 0.000 2.265 200 D HA -0.010 4.630 4.640 0.001 0.000 0.208 200 D C 2.695 178.799 176.300 -0.326 0.000 0.977 200 D CA 0.996 54.867 54.000 -0.214 0.000 0.871 200 D CB -0.253 40.433 40.800 -0.189 0.000 0.925 200 D HN 0.339 nan 8.370 nan 0.000 0.485 201 A N 0.059 122.638 122.820 -0.401 0.000 1.898 201 A HA -0.213 4.108 4.320 0.001 0.000 0.216 201 A C 2.037 179.152 177.584 -0.782 0.000 1.181 201 A CA 1.710 53.318 52.037 -0.716 0.000 0.620 201 A CB -0.733 17.789 19.000 -0.797 0.000 0.819 201 A HN 0.300 nan 8.150 nan 0.000 0.442 202 H N 0.122 118.866 119.070 -0.543 0.000 2.357 202 H HA 0.073 4.630 4.556 0.001 0.000 0.301 202 H C 2.159 177.341 175.328 -0.243 0.000 1.082 202 H CA 1.761 57.605 56.048 -0.340 0.000 1.342 202 H CB -0.321 29.379 29.762 -0.102 0.000 1.389 202 H HN 0.371 nan 8.280 nan 0.000 0.511 203 A N 0.088 122.760 122.820 -0.246 0.000 1.851 203 A HA -0.119 4.202 4.320 0.001 0.000 0.216 203 A C 2.739 180.121 177.584 -0.338 0.000 1.195 203 A CA 1.833 53.680 52.037 -0.317 0.000 0.622 203 A CB -1.524 17.238 19.000 -0.396 0.000 0.831 203 A HN 0.611 nan 8.150 nan 0.000 0.444 204 G N -1.366 107.224 108.800 -0.349 0.000 2.421 204 G HA2 -0.141 3.819 3.960 0.001 0.000 0.216 204 G HA3 -0.141 3.819 3.960 0.001 0.000 0.216 204 G C 1.352 176.237 174.900 -0.024 0.000 1.171 204 G CA 1.095 46.094 45.100 -0.168 0.000 0.775 204 G HN 0.333 nan 8.290 nan 0.000 0.543 205 F N 1.496 121.029 119.950 -0.696 0.000 2.065 205 F HA -0.103 4.425 4.527 0.001 0.000 0.298 205 F C 2.516 178.033 175.800 -0.471 0.000 1.112 205 F CA 1.241 58.692 58.000 -0.916 0.000 1.212 205 F CB -0.974 37.045 39.000 -1.636 0.000 0.975 205 F HN 0.169 nan 8.300 nan 0.000 0.476 206 N N -0.238 118.351 118.700 -0.184 0.000 2.106 206 N HA -0.172 4.568 4.740 0.001 0.000 0.188 206 N C 1.802 177.416 175.510 0.174 0.000 1.029 206 N CA 1.164 54.265 53.050 0.086 0.000 0.848 206 N CB -0.529 38.004 38.487 0.078 0.000 1.007 206 N HN 0.031 nan 8.380 nan 0.000 0.423 207 F N 1.016 120.928 119.950 -0.064 0.000 2.171 207 F HA 0.052 4.580 4.527 0.001 0.000 0.300 207 F C 2.369 178.179 175.800 0.016 0.000 1.090 207 F CA 0.878 58.858 58.000 -0.034 0.000 1.293 207 F CB -1.059 37.911 39.000 -0.050 0.000 1.013 207 F HN 0.092 nan 8.300 nan 0.000 0.486 208 A N -0.270 122.711 122.820 0.269 0.000 1.933 208 A HA -0.013 4.308 4.320 0.001 0.000 0.218 208 A C 2.434 180.092 177.584 0.124 0.000 1.175 208 A CA 1.730 53.893 52.037 0.211 0.000 0.628 208 A CB -1.156 18.045 19.000 0.334 0.000 0.814 208 A HN 0.292 nan 8.150 nan 0.000 0.444 209 A N -0.336 122.546 122.820 0.103 0.000 1.854 209 A HA -0.041 4.280 4.320 0.001 0.000 0.214 209 A C 2.456 180.057 177.584 0.029 0.000 1.192 209 A CA 2.349 54.417 52.037 0.052 0.000 0.611 209 A CB -1.326 17.713 19.000 0.065 0.000 0.832 209 A HN 0.741 nan 8.150 nan 0.000 0.442 210 T N -1.887 112.673 114.554 0.010 0.000 2.951 210 T HA 0.063 4.414 4.350 0.001 0.000 0.268 210 T C 1.458 176.141 174.700 -0.029 0.000 1.073 210 T CA 1.340 63.419 62.100 -0.036 0.000 1.134 210 T CB -0.332 68.470 68.868 -0.110 0.000 0.884 210 T HN 0.246 nan 8.240 nan 0.000 0.479 211 L N 0.398 121.622 121.223 0.002 0.000 2.607 211 L HA 0.327 4.668 4.340 0.001 0.000 0.228 211 L C 0.124 177.097 176.870 0.172 0.000 1.123 211 L CA -0.083 54.799 54.840 0.070 0.000 0.890 211 L CB -0.551 41.515 42.059 0.011 0.000 1.103 211 L HN 0.305 nan 8.230 nan 0.000 0.468 212 E N 0.136 120.393 120.200 0.096 0.000 2.291 212 E HA -0.206 4.145 4.350 0.001 0.000 0.181 212 E C -0.618 176.026 176.600 0.072 0.000 1.480 212 E CA -0.091 56.348 56.400 0.065 0.000 0.674 212 E CB -1.450 28.277 29.700 0.045 0.000 1.108 212 E HN 0.368 nan 8.360 nan 0.000 0.357 213 C N 1.844 121.188 119.300 0.073 0.000 2.358 213 C HA 0.426 4.887 4.460 0.001 0.000 0.342 213 C C -1.707 173.279 174.990 -0.008 0.000 1.234 213 C CA -1.459 57.589 59.018 0.050 0.000 1.969 213 C CB 0.832 28.620 27.740 0.081 0.000 2.346 213 C HN 0.323 nan 8.230 nan 0.000 0.525 214 P HA 0.328 nan 4.420 nan 0.000 0.247 214 P C -0.693 176.565 177.300 -0.070 0.000 1.756 214 P CA 0.541 63.626 63.100 -0.024 0.000 1.117 214 P CB 0.098 31.781 31.700 -0.029 0.000 1.869 215 I N 2.827 123.322 120.570 -0.125 0.000 2.619 215 I HA 0.425 4.596 4.170 0.001 0.000 0.292 215 I C -1.000 174.929 176.117 -0.314 0.000 1.100 215 I CA -1.727 59.406 61.300 -0.278 0.000 1.043 215 I CB 2.234 39.942 38.000 -0.486 0.000 1.239 215 I HN -0.039 nan 8.210 nan 0.000 0.420 216 I N 7.348 127.755 120.570 -0.271 0.000 2.312 216 I HA 0.273 4.444 4.170 0.001 0.000 0.290 216 I C -1.008 174.972 176.117 -0.228 0.000 1.008 216 I CA -0.430 60.767 61.300 -0.171 0.000 1.226 216 I CB 0.840 38.793 38.000 -0.079 0.000 1.371 216 I HN 0.357 nan 8.210 nan 0.000 0.468 217 F N 6.558 126.533 119.950 0.042 0.000 2.424 217 F HA 0.280 4.808 4.527 0.001 0.000 0.356 217 F C -0.122 175.702 175.800 0.040 0.000 1.110 217 F CA -0.378 57.726 58.000 0.173 0.000 1.161 217 F CB 0.509 39.606 39.000 0.161 0.000 1.115 217 F HN 0.263 nan 8.300 nan 0.000 0.507 218 F N 4.762 124.669 119.950 -0.072 0.000 2.366 218 F HA 0.426 4.954 4.527 0.001 0.000 0.366 218 F C -0.476 174.962 175.800 -0.604 0.000 1.096 218 F CA -1.214 56.590 58.000 -0.326 0.000 1.060 218 F CB 0.523 39.201 39.000 -0.536 0.000 1.282 218 F HN 0.491 nan 8.300 nan 0.000 0.450 219 C N 7.349 126.235 119.300 -0.690 0.000 2.330 219 C HA 0.619 5.080 4.460 0.001 0.000 0.344 219 C C -0.075 174.716 174.990 -0.331 0.000 1.273 219 C CA -0.680 57.866 59.018 -0.787 0.000 1.879 219 C CB -0.043 27.405 27.740 -0.486 0.000 2.376 219 C HN 0.867 nan 8.230 nan 0.000 0.534 220 R N 4.610 125.034 120.500 -0.127 0.000 2.215 220 R HA 0.275 4.616 4.340 0.001 0.000 0.337 220 R C -0.485 175.830 176.300 0.025 0.000 1.010 220 R CA -0.232 55.885 56.100 0.030 0.000 0.871 220 R CB 0.366 30.752 30.300 0.143 0.000 1.134 220 R HN 0.639 nan 8.270 nan 0.000 0.477 221 N N 3.184 121.886 118.700 0.003 0.000 2.527 221 N HA 0.013 4.754 4.740 0.001 0.000 0.236 221 N C -0.446 175.098 175.510 0.058 0.000 0.999 221 N CA -0.401 52.678 53.050 0.049 0.000 0.935 221 N CB 0.777 39.285 38.487 0.035 0.000 1.132 221 N HN 0.555 nan 8.380 nan 0.000 0.511 222 N N 2.527 121.291 118.700 0.107 0.000 2.238 222 N HA 0.169 4.909 4.740 0.001 0.000 0.222 222 N C 1.021 176.651 175.510 0.200 0.000 1.133 222 N CA 0.150 53.282 53.050 0.136 0.000 0.854 222 N CB 0.094 38.683 38.487 0.170 0.000 1.041 222 N HN 0.553 nan 8.380 nan 0.000 0.510 223 G N -1.111 107.761 108.800 0.119 0.000 2.205 223 G HA2 -0.292 3.668 3.960 0.001 0.000 0.261 223 G HA3 -0.292 3.668 3.960 0.001 0.000 0.261 223 G C -0.568 174.140 174.900 -0.320 0.000 0.980 223 G CA 0.594 45.676 45.100 -0.030 0.000 0.632 223 G HN 0.442 nan 8.290 nan 0.000 0.533 224 Y N -0.492 119.861 120.300 0.089 0.000 2.544 224 Y HA 0.626 5.177 4.550 0.001 0.000 0.342 224 Y C -0.016 175.942 175.900 0.096 0.000 1.062 224 Y CA -0.378 57.767 58.100 0.076 0.000 1.023 224 Y CB 2.255 40.763 38.460 0.080 0.000 1.308 224 Y HN 0.659 nan 8.280 nan 0.000 0.457 225 A N 4.336 127.301 122.820 0.243 0.000 2.409 225 A HA 0.754 5.075 4.320 0.001 0.000 0.300 225 A C 0.258 177.957 177.584 0.192 0.000 1.273 225 A CA -0.381 51.777 52.037 0.201 0.000 0.774 225 A CB -0.352 18.736 19.000 0.147 0.000 1.144 225 A HN 0.871 nan 8.150 nan 0.000 0.472 226 I N 0.572 121.253 120.570 0.186 0.000 4.906 226 I HA -0.461 3.710 4.170 0.001 0.000 0.038 226 I C 2.128 178.336 176.117 0.152 0.000 0.635 226 I CA 2.110 63.492 61.300 0.137 0.000 0.215 226 I CB -1.162 36.899 38.000 0.102 0.000 0.324 226 I HN 0.821 nan 8.210 nan 0.000 0.150 227 S N -0.360 115.421 115.700 0.136 0.000 2.556 227 S HA 0.139 4.609 4.470 0.001 0.000 0.216 227 S C 0.507 175.244 174.600 0.229 0.000 0.970 227 S CA 0.379 58.666 58.200 0.146 0.000 0.912 227 S CB -0.013 63.239 63.200 0.087 0.000 0.790 227 S HN 0.534 nan 8.310 nan 0.000 0.504 228 T N 5.973 120.651 114.554 0.207 0.000 2.728 228 T HA 0.433 4.784 4.350 0.001 0.000 0.296 228 T C -2.601 172.119 174.700 0.034 0.000 0.940 228 T CA -1.303 60.863 62.100 0.111 0.000 1.013 228 T CB 1.395 70.300 68.868 0.061 0.000 0.912 228 T HN 0.309 nan 8.240 nan 0.000 0.484 229 P HA 0.159 nan 4.420 nan 0.000 0.276 229 P C 1.133 178.200 177.300 -0.389 0.000 1.252 229 P CA -0.425 62.369 63.100 -0.511 0.000 0.802 229 P CB 0.566 32.046 31.700 -0.366 0.000 1.035 230 T N -2.868 111.401 114.554 -0.476 0.000 2.929 230 T HA -0.145 4.206 4.350 0.001 0.000 0.271 230 T C 1.744 176.065 174.700 -0.631 0.000 1.085 230 T CA 1.565 63.314 62.100 -0.586 0.000 1.125 230 T CB -1.323 67.199 68.868 -0.576 0.000 0.874 230 T HN 0.507 nan 8.240 nan 0.000 0.494 231 S N 1.899 117.372 115.700 -0.378 0.000 2.440 231 S HA -0.115 4.355 4.470 0.001 0.000 0.238 231 S C 1.677 176.149 174.600 -0.214 0.000 1.010 231 S CA 0.978 59.021 58.200 -0.261 0.000 0.972 231 S CB -0.451 62.658 63.200 -0.153 0.000 0.774 231 S HN 0.731 nan 8.310 nan 0.000 0.501 232 E N -0.262 119.816 120.200 -0.204 0.000 2.481 232 E HA 0.151 4.502 4.350 0.001 0.000 0.198 232 E C 1.693 178.215 176.600 -0.131 0.000 1.027 232 E CA 0.033 56.356 56.400 -0.128 0.000 0.900 232 E CB 0.123 29.776 29.700 -0.078 0.000 0.993 232 E HN 0.437 nan 8.360 nan 0.000 0.482 233 Q N -0.051 119.608 119.800 -0.235 0.000 2.349 233 Q HA 0.042 4.382 4.340 0.001 0.000 0.209 233 Q C -0.569 175.403 176.000 -0.046 0.000 0.920 233 Q CA 0.704 56.417 55.803 -0.150 0.000 0.901 233 Q CB 0.490 29.121 28.738 -0.178 0.000 1.021 233 Q HN 0.255 nan 8.270 nan 0.000 0.519 234 Y N -4.589 115.701 120.300 -0.017 0.000 2.713 234 Y HA 0.638 5.189 4.550 0.001 0.000 0.335 234 Y C -0.262 175.629 175.900 -0.015 0.000 1.222 234 Y CA -1.185 56.907 58.100 -0.014 0.000 1.061 234 Y CB 0.470 38.928 38.460 -0.004 0.000 1.314 234 Y HN -0.354 nan 8.280 nan 0.000 0.453 235 R N 0.591 121.248 120.500 0.262 0.000 2.531 235 R HA 0.345 4.685 4.340 0.001 0.000 0.316 235 R C 0.398 176.806 176.300 0.180 0.000 0.955 235 R CA 0.277 56.477 56.100 0.168 0.000 1.120 235 R CB 1.248 31.585 30.300 0.063 0.000 1.361 235 R HN 1.002 nan 8.270 nan 0.000 0.534 236 G N 0.388 109.308 108.800 0.199 0.000 2.525 236 G HA2 0.006 3.967 3.960 0.001 0.000 0.287 236 G HA3 0.006 3.967 3.960 0.001 0.000 0.287 236 G C -0.595 174.349 174.900 0.073 0.000 1.350 236 G CA -0.278 44.870 45.100 0.080 0.000 1.039 236 G HN -0.006 nan 8.290 nan 0.000 0.513 237 D N -0.130 120.270 120.400 -0.000 0.000 2.600 237 D HA 0.420 5.060 4.640 0.001 0.000 0.226 237 D C 1.296 177.524 176.300 -0.119 0.000 1.119 237 D CA 1.170 55.165 54.000 -0.009 0.000 1.051 237 D CB -0.795 40.003 40.800 -0.004 0.000 1.106 237 D HN 0.867 nan 8.370 nan 0.000 0.491 238 G N 2.010 110.640 108.800 -0.284 0.000 2.598 238 G HA2 -0.328 3.633 3.960 0.001 0.000 0.269 238 G HA3 -0.328 3.633 3.960 0.001 0.000 0.269 238 G C 0.756 175.320 174.900 -0.559 0.000 1.289 238 G CA 0.022 44.758 45.100 -0.607 0.000 0.926 238 G HN 0.370 nan 8.290 nan 0.000 0.567 239 I N 1.346 121.712 120.570 -0.340 0.000 2.703 239 I HA 0.205 4.375 4.170 0.001 0.000 0.259 239 I C 3.143 179.252 176.117 -0.014 0.000 1.151 239 I CA 1.868 63.093 61.300 -0.126 0.000 1.470 239 I CB -1.036 36.977 38.000 0.022 0.000 1.112 239 I HN 0.811 nan 8.210 nan 0.000 0.437 240 A N 0.601 123.390 122.820 -0.052 0.000 1.940 240 A HA -0.128 4.192 4.320 0.001 0.000 0.219 240 A C 2.443 180.019 177.584 -0.014 0.000 1.176 240 A CA 1.787 53.806 52.037 -0.031 0.000 0.631 240 A CB -0.885 18.085 19.000 -0.050 0.000 0.814 240 A HN 0.365 nan 8.150 nan 0.000 0.446 241 A N -0.459 122.343 122.820 -0.031 0.000 2.119 241 A HA -0.059 4.262 4.320 0.001 0.000 0.217 241 A C 2.113 179.704 177.584 0.011 0.000 1.153 241 A CA 1.082 53.108 52.037 -0.018 0.000 0.692 241 A CB -0.373 18.608 19.000 -0.032 0.000 0.799 241 A HN 0.586 nan 8.150 nan 0.000 0.458 242 R N -0.759 119.776 120.500 0.059 0.000 2.153 242 R HA -0.007 4.334 4.340 0.001 0.000 0.218 242 R C 2.339 178.784 176.300 0.242 0.000 1.072 242 R CA 0.733 56.925 56.100 0.153 0.000 0.990 242 R CB -0.442 30.028 30.300 0.284 0.000 0.889 242 R HN 0.481 nan 8.270 nan 0.000 0.452 243 G N 2.537 111.435 108.800 0.164 0.000 2.491 243 G HA2 -0.207 3.753 3.960 0.001 0.000 0.218 243 G HA3 -0.207 3.753 3.960 0.001 0.000 0.218 243 G C -0.895 174.056 174.900 0.084 0.000 1.180 243 G CA 0.614 45.767 45.100 0.089 0.000 0.774 243 G HN 0.250 nan 8.290 nan 0.000 0.562 244 P HA 0.000 nan 4.420 nan 0.000 0.220 244 P C 2.016 179.301 177.300 -0.024 0.000 1.148 244 P CA 1.516 64.607 63.100 -0.015 0.000 0.803 244 P CB -0.332 31.352 31.700 -0.027 0.000 0.782 245 G N -1.748 107.022 108.800 -0.050 0.000 2.470 245 G HA2 -0.235 3.726 3.960 0.001 0.000 0.220 245 G HA3 -0.235 3.726 3.960 0.001 0.000 0.220 245 G C 0.773 175.536 174.900 -0.229 0.000 1.121 245 G CA 0.496 45.500 45.100 -0.159 0.000 0.766 245 G HN 0.284 nan 8.290 nan 0.000 0.553 246 Y N -0.176 120.130 120.300 0.010 0.000 2.457 246 Y HA 0.349 4.900 4.550 0.001 0.000 0.263 246 Y C 2.015 177.893 175.900 -0.036 0.000 1.164 246 Y CA -0.055 58.048 58.100 0.004 0.000 1.274 246 Y CB 0.496 38.973 38.460 0.029 0.000 1.097 246 Y HN 0.248 nan 8.280 nan 0.000 0.523 247 G N 0.898 109.735 108.800 0.061 0.000 2.132 247 G HA2 -0.272 3.689 3.960 0.001 0.000 0.228 247 G HA3 -0.272 3.689 3.960 0.001 0.000 0.228 247 G C -0.099 174.770 174.900 -0.052 0.000 1.000 247 G CA -0.107 44.990 45.100 -0.004 0.000 0.693 247 G HN 0.292 nan 8.290 nan 0.000 0.515 248 I N 1.761 122.297 120.570 -0.055 0.000 2.336 248 I HA 0.346 4.516 4.170 0.001 0.000 0.292 248 I C 0.922 176.910 176.117 -0.213 0.000 0.991 248 I CA -1.042 60.160 61.300 -0.164 0.000 1.227 248 I CB 1.181 39.076 38.000 -0.176 0.000 1.366 248 I HN -0.026 nan 8.210 nan 0.000 0.466 249 M N 4.855 124.225 119.600 -0.383 0.000 2.269 249 M HA 0.143 4.624 4.480 0.001 0.000 0.350 249 M C -0.092 176.095 176.300 -0.189 0.000 1.429 249 M CA 0.761 55.857 55.300 -0.340 0.000 1.063 249 M CB 0.031 32.246 32.600 -0.641 0.000 1.841 249 M HN 0.486 nan 8.290 nan 0.000 0.455 250 S N 3.864 119.520 115.700 -0.074 0.000 2.548 250 S HA 0.837 5.307 4.470 0.001 0.000 0.286 250 S C -0.726 173.861 174.600 -0.021 0.000 1.098 250 S CA -0.778 57.396 58.200 -0.043 0.000 0.930 250 S CB 2.789 65.957 63.200 -0.054 0.000 1.070 250 S HN 0.734 nan 8.310 nan 0.000 0.480 251 I N 1.217 121.767 120.570 -0.033 0.000 2.913 251 I HA 0.558 4.729 4.170 0.001 0.000 0.302 251 I C -1.315 174.764 176.117 -0.063 0.000 1.246 251 I CA -0.781 60.493 61.300 -0.044 0.000 1.010 251 I CB 2.039 40.008 38.000 -0.052 0.000 1.259 251 I HN 0.608 nan 8.210 nan 0.000 0.434 252 R N 5.434 125.911 120.500 -0.037 0.000 2.562 252 R HA 0.804 5.145 4.340 0.001 0.000 0.298 252 R C -1.714 174.596 176.300 0.016 0.000 0.961 252 R CA -0.530 55.545 56.100 -0.043 0.000 0.881 252 R CB 1.950 32.233 30.300 -0.028 0.000 1.159 252 R HN 0.481 nan 8.270 nan 0.000 0.450 253 V N -0.136 119.768 119.914 -0.016 0.000 3.040 253 V HA 0.445 4.565 4.120 0.001 0.000 0.312 253 V C -0.878 175.203 176.094 -0.022 0.000 1.115 253 V CA -1.089 61.237 62.300 0.044 0.000 0.998 253 V CB 1.937 33.812 31.823 0.086 0.000 1.042 253 V HN 0.780 nan 8.190 nan 0.000 0.433 254 D N 2.285 122.666 120.400 -0.032 0.000 2.344 254 D HA 0.334 4.974 4.640 0.001 0.000 0.253 254 D C 1.239 177.501 176.300 -0.063 0.000 1.255 254 D CA 0.806 54.766 54.000 -0.066 0.000 0.894 254 D CB 1.267 42.022 40.800 -0.075 0.000 1.067 254 D HN 0.920 nan 8.370 nan 0.000 0.492 255 G N 3.690 112.443 108.800 -0.078 0.000 2.679 255 G HA2 -0.199 3.762 3.960 0.001 0.000 0.212 255 G HA3 -0.199 3.762 3.960 0.001 0.000 0.212 255 G C 1.189 176.049 174.900 -0.067 0.000 1.137 255 G CA -0.117 44.957 45.100 -0.044 0.000 0.787 255 G HN 0.444 nan 8.290 nan 0.000 0.534 256 N N 0.733 119.378 118.700 -0.093 0.000 2.398 256 N HA 0.019 4.760 4.740 0.001 0.000 0.188 256 N C -0.414 175.058 175.510 -0.063 0.000 1.122 256 N CA 0.283 53.289 53.050 -0.073 0.000 0.866 256 N CB 0.520 38.986 38.487 -0.035 0.000 0.970 256 N HN 0.193 nan 8.380 nan 0.000 0.462 257 D N 0.805 121.160 120.400 -0.075 0.000 2.464 257 D HA 0.073 4.713 4.640 0.001 0.000 0.243 257 D C 1.498 177.723 176.300 -0.124 0.000 1.104 257 D CA -0.472 53.465 54.000 -0.105 0.000 0.883 257 D CB 1.159 41.900 40.800 -0.098 0.000 1.050 257 D HN -0.136 nan 8.370 nan 0.000 0.524 258 V N 2.066 121.842 119.914 -0.230 0.000 2.380 258 V HA -0.213 3.908 4.120 0.001 0.000 0.251 258 V C 1.905 177.918 176.094 -0.135 0.000 1.063 258 V CA 1.188 63.347 62.300 -0.236 0.000 1.055 258 V CB -1.112 30.484 31.823 -0.378 0.000 0.657 258 V HN 0.298 nan 8.190 nan 0.000 0.455 259 F N 1.812 121.721 119.950 -0.067 0.000 2.186 259 F HA 0.221 4.749 4.527 0.001 0.000 0.299 259 F C 2.723 178.536 175.800 0.023 0.000 1.090 259 F CA 0.799 58.767 58.000 -0.054 0.000 1.307 259 F CB -1.449 37.444 39.000 -0.179 0.000 1.019 259 F HN 0.222 nan 8.300 nan 0.000 0.489 260 A N 0.067 122.938 122.820 0.086 0.000 1.902 260 A HA -0.108 4.212 4.320 0.001 0.000 0.217 260 A C 2.437 180.137 177.584 0.192 0.000 1.181 260 A CA 1.887 53.909 52.037 -0.025 0.000 0.623 260 A CB -1.225 17.608 19.000 -0.278 0.000 0.818 260 A HN 0.165 nan 8.150 nan 0.000 0.443 261 V N -1.326 118.680 119.914 0.153 0.000 2.295 261 V HA -0.298 3.823 4.120 0.001 0.000 0.246 261 V C 2.345 178.567 176.094 0.213 0.000 1.049 261 V CA 2.219 64.640 62.300 0.201 0.000 1.024 261 V CB -1.042 30.889 31.823 0.179 0.000 0.648 261 V HN 0.721 nan 8.190 nan 0.000 0.447 262 Y N 1.820 122.182 120.300 0.103 0.000 2.097 262 Y HA -0.273 4.277 4.550 0.001 0.000 0.282 262 Y C 2.555 178.514 175.900 0.099 0.000 1.152 262 Y CA 2.243 60.395 58.100 0.087 0.000 1.136 262 Y CB -0.426 38.107 38.460 0.122 0.000 0.975 262 Y HN 0.279 nan 8.280 nan 0.000 0.498 263 N N 0.455 119.313 118.700 0.262 0.000 2.069 263 N HA -0.199 4.542 4.740 0.001 0.000 0.191 263 N C 1.952 177.472 175.510 0.017 0.000 1.031 263 N CA 1.677 54.822 53.050 0.158 0.000 0.852 263 N CB -0.872 37.820 38.487 0.342 0.000 1.018 263 N HN 0.556 nan 8.380 nan 0.000 0.423 264 A N 0.053 122.928 122.820 0.092 0.000 1.898 264 A HA -0.085 4.235 4.320 0.001 0.000 0.216 264 A C 2.345 179.883 177.584 -0.076 0.000 1.181 264 A CA 1.916 53.949 52.037 -0.007 0.000 0.620 264 A CB -1.012 18.024 19.000 0.059 0.000 0.819 264 A HN 0.316 nan 8.150 nan 0.000 0.442 265 T N -0.297 114.228 114.554 -0.048 0.000 2.777 265 T HA -0.120 4.231 4.350 0.001 0.000 0.266 265 T C 2.026 176.595 174.700 -0.218 0.000 1.040 265 T CA 1.792 63.841 62.100 -0.085 0.000 1.141 265 T CB -0.154 68.693 68.868 -0.034 0.000 0.868 265 T HN 0.515 nan 8.240 nan 0.000 0.444 266 K N 1.320 121.519 120.400 -0.334 0.000 2.057 266 K HA -0.110 4.211 4.320 0.001 0.000 0.207 266 K C 2.238 178.679 176.600 -0.265 0.000 1.049 266 K CA 1.438 57.507 56.287 -0.363 0.000 0.931 266 K CB -0.192 31.999 32.500 -0.515 0.000 0.714 266 K HN 0.196 nan 8.250 nan 0.000 0.440 267 E N -0.038 120.013 120.200 -0.247 0.000 2.072 267 E HA -0.017 4.334 4.350 0.001 0.000 0.190 267 E C 1.692 178.031 176.600 -0.434 0.000 0.982 267 E CA 1.417 57.657 56.400 -0.265 0.000 0.803 267 E CB -0.413 29.159 29.700 -0.214 0.000 0.755 267 E HN 0.326 nan 8.360 nan 0.000 0.453 268 A N 1.309 123.847 122.820 -0.469 0.000 1.908 268 A HA -0.226 4.095 4.320 0.001 0.000 0.218 268 A C 2.322 179.545 177.584 -0.602 0.000 1.181 268 A CA 1.827 53.408 52.037 -0.759 0.000 0.627 268 A CB -0.666 18.118 19.000 -0.360 0.000 0.818 268 A HN 0.242 nan 8.150 nan 0.000 0.445 269 R N -0.466 119.831 120.500 -0.338 0.000 2.073 269 R HA -0.145 4.196 4.340 0.001 0.000 0.234 269 R C 2.465 178.631 176.300 -0.222 0.000 1.134 269 R CA 1.641 57.603 56.100 -0.230 0.000 0.952 269 R CB -0.385 29.815 30.300 -0.168 0.000 0.850 269 R HN 0.581 nan 8.270 nan 0.000 0.433 270 R N 0.373 120.733 120.500 -0.234 0.000 2.083 270 R HA -0.146 4.194 4.340 0.001 0.000 0.237 270 R C 2.293 178.485 176.300 -0.181 0.000 1.137 270 R CA 1.880 57.873 56.100 -0.179 0.000 0.951 270 R CB -0.075 30.127 30.300 -0.163 0.000 0.851 270 R HN 0.243 nan 8.270 nan 0.000 0.434 271 R N -0.605 119.713 120.500 -0.304 0.000 2.093 271 R HA 0.052 4.392 4.340 0.001 0.000 0.224 271 R C 2.320 178.595 176.300 -0.041 0.000 1.101 271 R CA 0.878 56.852 56.100 -0.210 0.000 0.979 271 R CB -0.147 29.945 30.300 -0.346 0.000 0.877 271 R HN 0.234 nan 8.270 nan 0.000 0.441 272 A N 0.875 123.610 122.820 -0.141 0.000 1.877 272 A HA -0.116 4.205 4.320 0.001 0.000 0.216 272 A C 2.303 179.905 177.584 0.031 0.000 1.186 272 A CA 1.397 53.500 52.037 0.109 0.000 0.620 272 A CB -0.522 18.518 19.000 0.067 0.000 0.822 272 A HN 0.096 nan 8.150 nan 0.000 0.443 273 V N -0.348 119.545 119.914 -0.035 0.000 2.358 273 V HA -0.174 3.946 4.120 0.001 0.000 0.246 273 V C 2.996 179.077 176.094 -0.020 0.000 1.047 273 V CA 1.823 64.104 62.300 -0.033 0.000 1.035 273 V CB -1.080 30.713 31.823 -0.050 0.000 0.658 273 V HN 0.606 nan 8.190 nan 0.000 0.452 274 A N -0.369 122.439 122.820 -0.020 0.000 1.968 274 A HA -0.151 4.170 4.320 0.001 0.000 0.217 274 A C 2.071 179.659 177.584 0.008 0.000 1.169 274 A CA 1.622 53.652 52.037 -0.011 0.000 0.638 274 A CB -0.237 18.753 19.000 -0.018 0.000 0.812 274 A HN 0.633 nan 8.150 nan 0.000 0.446 275 E N -1.349 118.872 120.200 0.036 0.000 2.473 275 E HA 0.104 4.455 4.350 0.001 0.000 0.204 275 E C -0.545 176.077 176.600 0.037 0.000 0.994 275 E CA -0.106 56.323 56.400 0.048 0.000 0.945 275 E CB 0.081 29.838 29.700 0.094 0.000 0.990 275 E HN 0.668 nan 8.360 nan 0.000 0.493 276 N N 2.331 121.052 118.700 0.034 0.000 2.696 276 N HA -0.216 4.524 4.740 0.001 0.000 0.256 276 N C -0.988 174.538 175.510 0.027 0.000 1.031 276 N CA 0.596 53.656 53.050 0.016 0.000 0.730 276 N CB -0.782 37.699 38.487 -0.011 0.000 0.894 276 N HN 0.333 nan 8.380 nan 0.000 0.544 277 Q N -1.347 118.488 119.800 0.059 0.000 2.379 277 Q HA 0.645 4.986 4.340 0.001 0.000 0.278 277 Q C -3.248 172.755 176.000 0.005 0.000 1.068 277 Q CA -2.051 53.753 55.803 0.001 0.000 0.816 277 Q CB 3.126 31.825 28.738 -0.064 0.000 1.387 277 Q HN -0.125 nan 8.270 nan 0.000 0.413 278 P HA 0.238 nan 4.420 nan 0.000 0.274 278 P C -1.252 175.885 177.300 -0.272 0.000 1.231 278 P CA -0.045 62.998 63.100 -0.095 0.000 0.790 278 P CB 0.435 32.124 31.700 -0.019 0.000 0.951 279 F N 0.927 120.823 119.950 -0.089 0.000 2.563 279 F HA 0.461 4.988 4.527 0.001 0.000 0.316 279 F C -0.052 175.732 175.800 -0.027 0.000 1.076 279 F CA -0.948 57.014 58.000 -0.064 0.000 0.921 279 F CB 1.885 40.834 39.000 -0.084 0.000 1.209 279 F HN 0.069 nan 8.300 nan 0.000 0.462 280 L N 4.559 125.826 121.223 0.074 0.000 2.333 280 L HA 0.697 5.037 4.340 0.001 0.000 0.280 280 L C -1.333 175.518 176.870 -0.032 0.000 1.004 280 L CA -0.360 54.495 54.840 0.025 0.000 0.820 280 L CB 1.029 43.015 42.059 -0.122 0.000 1.247 280 L HN 0.482 nan 8.230 nan 0.000 0.416 281 I N 4.357 124.847 120.570 -0.133 0.000 2.406 281 I HA 0.406 4.577 4.170 0.001 0.000 0.290 281 I C -0.420 175.408 176.117 -0.482 0.000 0.999 281 I CA -0.473 60.641 61.300 -0.309 0.000 1.124 281 I CB 1.884 39.611 38.000 -0.455 0.000 1.289 281 I HN 0.635 nan 8.210 nan 0.000 0.441 282 E N 5.850 125.844 120.200 -0.343 0.000 2.113 282 E HA 0.636 4.987 4.350 0.001 0.000 0.273 282 E C -1.060 175.347 176.600 -0.322 0.000 0.924 282 E CA -0.722 55.483 56.400 -0.326 0.000 0.764 282 E CB 1.435 31.035 29.700 -0.167 0.000 1.104 282 E HN 0.712 nan 8.360 nan 0.000 0.406 283 A N 6.140 128.727 122.820 -0.388 0.000 2.260 283 A HA 0.445 4.765 4.320 0.001 0.000 0.314 283 A C -0.327 177.185 177.584 -0.120 0.000 1.257 283 A CA -0.768 51.132 52.037 -0.228 0.000 0.871 283 A CB 0.524 19.434 19.000 -0.149 0.000 1.166 283 A HN 0.622 nan 8.150 nan 0.000 0.522 284 M N 3.227 122.762 119.600 -0.108 0.000 2.146 284 M HA 0.353 4.834 4.480 0.001 0.000 0.357 284 M C 0.582 176.770 176.300 -0.186 0.000 1.261 284 M CA 0.158 55.387 55.300 -0.117 0.000 1.106 284 M CB 0.043 32.576 32.600 -0.112 0.000 1.612 284 M HN 0.863 nan 8.290 nan 0.000 0.470 285 T N -0.058 114.381 114.554 -0.191 0.000 2.693 285 T HA 0.771 5.121 4.350 0.001 0.000 0.278 285 T C -0.937 173.548 174.700 -0.359 0.000 0.994 285 T CA -0.690 61.234 62.100 -0.292 0.000 1.033 285 T CB 1.279 70.096 68.868 -0.085 0.000 1.342 285 T HN 0.390 nan 8.240 nan 0.000 0.538 286 Y N -0.443 119.899 120.300 0.070 0.000 2.487 286 Y HA 0.756 5.306 4.550 0.001 0.000 0.337 286 Y C 0.859 176.825 175.900 0.111 0.000 1.076 286 Y CA -1.344 56.815 58.100 0.097 0.000 1.115 286 Y CB 1.403 39.909 38.460 0.077 0.000 1.235 286 Y HN 0.593 nan 8.280 nan 0.000 0.468 314 H N 0.677 119.829 119.070 0.138 0.000 2.821 314 H HA 0.417 4.974 4.556 0.001 0.000 0.373 314 H C -2.049 173.338 175.328 0.098 0.000 1.165 314 H CA -1.728 54.396 56.048 0.126 0.000 1.154 314 H CB 2.699 32.514 29.762 0.089 0.000 1.765 314 H HN -0.111 nan 8.280 nan 0.000 0.549 315 P HA -0.094 nan 4.420 nan 0.000 0.218 315 P C 1.626 179.039 177.300 0.189 0.000 1.148 315 P CA 1.031 64.135 63.100 0.006 0.000 0.822 315 P CB 0.716 32.354 31.700 -0.104 0.000 0.784 316 I N -0.355 120.516 120.570 0.502 0.000 2.233 316 I HA -0.180 3.991 4.170 0.001 0.000 0.243 316 I C 2.508 178.777 176.117 0.253 0.000 1.093 316 I CA 1.276 62.761 61.300 0.309 0.000 1.380 316 I CB -0.734 37.370 38.000 0.173 0.000 1.067 316 I HN -0.069 nan 8.210 nan 0.000 0.413 317 S N 0.381 116.213 115.700 0.220 0.000 2.365 317 S HA -0.259 4.212 4.470 0.001 0.000 0.225 317 S C 2.083 176.755 174.600 0.120 0.000 1.039 317 S CA 1.544 59.809 58.200 0.109 0.000 1.033 317 S CB -0.384 62.922 63.200 0.178 0.000 0.887 317 S HN 0.339 nan 8.310 nan 0.000 0.447 318 R N 0.366 120.992 120.500 0.210 0.000 2.073 318 R HA -0.077 4.264 4.340 0.001 0.000 0.234 318 R C 2.313 178.702 176.300 0.149 0.000 1.134 318 R CA 1.309 57.539 56.100 0.217 0.000 0.952 318 R CB -0.467 29.907 30.300 0.125 0.000 0.850 318 R HN 0.307 nan 8.270 nan 0.000 0.433 319 L N 1.417 122.686 121.223 0.077 0.000 2.083 319 L HA -0.152 4.188 4.340 0.001 0.000 0.209 319 L C 2.466 179.347 176.870 0.018 0.000 1.083 319 L CA 1.729 56.591 54.840 0.037 0.000 0.752 319 L CB -0.615 41.460 42.059 0.026 0.000 0.899 319 L HN 0.150 nan 8.230 nan 0.000 0.433 320 R N -1.583 118.898 120.500 -0.031 0.000 2.083 320 R HA -0.209 4.132 4.340 0.001 0.000 0.237 320 R C 2.332 178.544 176.300 -0.147 0.000 1.137 320 R CA 1.700 57.660 56.100 -0.234 0.000 0.951 320 R CB -0.386 29.842 30.300 -0.120 0.000 0.851 320 R HN 0.531 nan 8.270 nan 0.000 0.434 321 H N -0.982 118.126 119.070 0.063 0.000 2.352 321 H HA -0.206 4.351 4.556 0.001 0.000 0.299 321 H C 1.854 177.205 175.328 0.039 0.000 1.097 321 H CA 1.837 57.918 56.048 0.055 0.000 1.311 321 H CB -0.715 29.087 29.762 0.067 0.000 1.377 321 H HN 0.345 nan 8.280 nan 0.000 0.504 322 Y N 1.583 121.932 120.300 0.081 0.000 2.097 322 Y HA -0.218 4.332 4.550 0.001 0.000 0.282 322 Y C 2.610 178.479 175.900 -0.050 0.000 1.152 322 Y CA 1.270 59.386 58.100 0.027 0.000 1.136 322 Y CB -0.653 37.860 38.460 0.087 0.000 0.975 322 Y HN 0.007 nan 8.280 nan 0.000 0.498 323 L N -0.483 120.721 121.223 -0.033 0.000 2.043 323 L HA -0.293 4.048 4.340 0.001 0.000 0.212 323 L C 2.443 179.256 176.870 -0.094 0.000 1.075 323 L CA 1.577 56.378 54.840 -0.064 0.000 0.752 323 L CB -0.824 41.181 42.059 -0.089 0.000 0.891 323 L HN 0.311 nan 8.230 nan 0.000 0.432 324 L N -0.310 120.888 121.223 -0.041 0.000 2.012 324 L HA -0.226 4.115 4.340 0.001 0.000 0.210 324 L C 2.866 179.656 176.870 -0.133 0.000 1.073 324 L CA 1.709 56.539 54.840 -0.017 0.000 0.748 324 L CB -0.865 41.216 42.059 0.038 0.000 0.891 324 L HN 0.385 nan 8.230 nan 0.000 0.431 325 S N -1.046 114.517 115.700 -0.229 0.000 2.442 325 S HA -0.188 4.283 4.470 0.001 0.000 0.236 325 S C 1.885 176.232 174.600 -0.422 0.000 1.007 325 S CA 0.862 58.894 58.200 -0.281 0.000 0.965 325 S CB -0.225 62.794 63.200 -0.301 0.000 0.773 325 S HN 0.420 nan 8.310 nan 0.000 0.504 326 Q N 0.591 119.990 119.800 -0.669 0.000 2.424 326 Q HA 0.270 4.610 4.340 0.001 0.000 0.204 326 Q C 1.484 177.167 176.000 -0.530 0.000 0.933 326 Q CA 0.719 55.966 55.803 -0.926 0.000 0.929 326 Q CB -0.313 27.166 28.738 -2.100 0.000 1.037 326 Q HN 0.817 nan 8.270 nan 0.000 0.511 327 G N 0.270 108.930 108.800 -0.234 0.000 2.182 327 G HA2 -0.187 3.774 3.960 0.001 0.000 0.248 327 G HA3 -0.187 3.774 3.960 0.001 0.000 0.248 327 G C -0.015 175.057 174.900 0.288 0.000 1.042 327 G CA 0.282 45.401 45.100 0.032 0.000 0.775 327 G HN 0.287 nan 8.290 nan 0.000 0.501 328 W N -0.861 120.456 121.300 0.028 0.000 3.220 328 W HA 0.565 5.226 4.660 0.002 0.000 0.328 328 W C 0.981 177.651 176.519 0.252 0.000 1.205 328 W CA -1.131 56.266 57.345 0.087 0.000 1.773 328 W CB -0.204 29.280 29.460 0.041 0.000 1.086 328 W HN 0.381 nan 8.180 nan 0.000 0.622 329 W N 1.401 122.757 121.300 0.094 0.000 3.059 329 W HA 0.298 4.959 4.660 0.001 0.000 0.329 329 W C -1.588 174.927 176.519 -0.007 0.000 1.246 329 W CA -0.634 56.712 57.345 0.001 0.000 1.190 329 W CB 1.508 30.906 29.460 -0.103 0.000 1.423 329 W HN -0.116 nan 8.180 nan 0.000 0.571 330 D N -0.303 119.933 120.400 -0.273 0.000 2.713 330 D HA 0.125 4.765 4.640 0.001 0.000 0.306 330 D C 0.220 176.336 176.300 -0.306 0.000 1.299 330 D CA -0.431 53.459 54.000 -0.183 0.000 0.823 330 D CB 0.610 41.334 40.800 -0.126 0.000 1.353 330 D HN 0.123 nan 8.370 nan 0.000 0.447 331 E N 0.004 120.115 120.200 -0.149 0.000 2.153 331 E HA -0.168 4.183 4.350 0.001 0.000 0.194 331 E C 1.389 177.897 176.600 -0.153 0.000 0.988 331 E CA 1.171 57.505 56.400 -0.111 0.000 0.811 331 E CB 0.010 29.685 29.700 -0.043 0.000 0.746 331 E HN 0.702 nan 8.360 nan 0.000 0.466 332 E N 0.536 120.629 120.200 -0.178 0.000 2.047 332 E HA -0.192 4.159 4.350 0.001 0.000 0.191 332 E C 2.000 178.453 176.600 -0.246 0.000 0.987 332 E CA 1.028 57.331 56.400 -0.163 0.000 0.799 332 E CB 0.108 29.730 29.700 -0.130 0.000 0.752 332 E HN 0.267 nan 8.360 nan 0.000 0.449 333 Q N 0.013 119.530 119.800 -0.472 0.000 2.124 333 Q HA -0.218 4.123 4.340 0.001 0.000 0.202 333 Q C 2.058 177.659 176.000 -0.666 0.000 0.977 333 Q CA 1.480 56.831 55.803 -0.752 0.000 0.850 333 Q CB -0.061 27.843 28.738 -1.389 0.000 0.901 333 Q HN 0.191 nan 8.270 nan 0.000 0.429 334 E N 1.448 121.311 120.200 -0.561 0.000 2.051 334 E HA -0.181 4.170 4.350 0.001 0.000 0.192 334 E C 1.558 178.275 176.600 0.195 0.000 0.991 334 E CA 1.455 57.942 56.400 0.146 0.000 0.799 334 E CB 0.122 29.960 29.700 0.231 0.000 0.748 334 E HN 0.169 nan 8.360 nan 0.000 0.449 335 K N -0.150 120.273 120.400 0.040 0.000 2.026 335 K HA -0.079 4.242 4.320 0.001 0.000 0.208 335 K C 2.203 178.835 176.600 0.053 0.000 1.048 335 K CA 1.265 57.575 56.287 0.039 0.000 0.929 335 K CB -0.277 32.219 32.500 -0.005 0.000 0.713 335 K HN 0.212 nan 8.250 nan 0.000 0.439 336 A N 1.251 124.097 122.820 0.043 0.000 1.902 336 A HA -0.196 4.125 4.320 0.001 0.000 0.217 336 A C 1.943 179.639 177.584 0.187 0.000 1.181 336 A CA 1.192 53.275 52.037 0.077 0.000 0.623 336 A CB -0.929 18.100 19.000 0.048 0.000 0.818 336 A HN 0.668 nan 8.150 nan 0.000 0.443 337 W N 0.510 121.867 121.300 0.094 0.000 2.381 337 W HA -0.132 4.529 4.660 0.001 0.000 0.301 337 W C 2.261 178.866 176.519 0.143 0.000 1.205 337 W CA 1.319 58.782 57.345 0.196 0.000 1.285 337 W CB -0.246 29.488 29.460 0.458 0.000 1.133 337 W HN 0.302 nan 8.180 nan 0.000 0.521 338 R N 0.777 121.276 120.500 -0.002 0.000 2.096 338 R HA -0.255 4.086 4.340 0.001 0.000 0.240 338 R C 2.449 178.628 176.300 -0.201 0.000 1.139 338 R CA 2.385 58.391 56.100 -0.157 0.000 0.952 338 R CB -0.546 29.752 30.300 -0.003 0.000 0.854 338 R HN 0.140 nan 8.270 nan 0.000 0.436 339 K N 0.573 120.910 120.400 -0.105 0.000 2.002 339 K HA -0.236 4.084 4.320 0.001 0.000 0.209 339 K C 2.160 178.682 176.600 -0.131 0.000 1.048 339 K CA 1.788 58.019 56.287 -0.093 0.000 0.930 339 K CB -0.132 32.345 32.500 -0.038 0.000 0.714 339 K HN 0.160 nan 8.250 nan 0.000 0.438 340 Q N 0.604 120.329 119.800 -0.125 0.000 2.084 340 Q HA -0.164 4.177 4.340 0.001 0.000 0.202 340 Q C 1.957 177.786 176.000 -0.285 0.000 0.978 340 Q CA 2.241 57.971 55.803 -0.122 0.000 0.844 340 Q CB -0.105 28.653 28.738 0.033 0.000 0.898 340 Q HN 0.503 nan 8.270 nan 0.000 0.426 341 S N -0.003 115.335 115.700 -0.603 0.000 2.371 341 S HA -0.151 4.319 4.470 0.001 0.000 0.224 341 S C 2.006 176.398 174.600 -0.347 0.000 1.029 341 S CA 0.840 58.631 58.200 -0.683 0.000 0.978 341 S CB -0.424 62.042 63.200 -1.223 0.000 0.833 341 S HN 0.390 nan 8.310 nan 0.000 0.466 342 R N 1.564 121.893 120.500 -0.286 0.000 2.073 342 R HA -0.058 4.283 4.340 0.001 0.000 0.234 342 R C 2.729 178.948 176.300 -0.134 0.000 1.134 342 R CA 1.443 57.434 56.100 -0.183 0.000 0.952 342 R CB -0.338 29.871 30.300 -0.151 0.000 0.850 342 R HN 0.527 nan 8.270 nan 0.000 0.433 343 R N 0.843 121.271 120.500 -0.121 0.000 2.083 343 R HA -0.164 4.177 4.340 0.001 0.000 0.237 343 R C 2.056 178.320 176.300 -0.059 0.000 1.137 343 R CA 2.060 58.115 56.100 -0.076 0.000 0.951 343 R CB -0.075 30.190 30.300 -0.058 0.000 0.851 343 R HN 0.180 nan 8.270 nan 0.000 0.434 344 K N -0.291 120.065 120.400 -0.074 0.000 2.063 344 K HA -0.106 4.214 4.320 0.001 0.000 0.208 344 K C 2.021 178.605 176.600 -0.026 0.000 1.048 344 K CA 1.631 57.893 56.287 -0.042 0.000 0.928 344 K CB -0.037 32.438 32.500 -0.042 0.000 0.713 344 K HN 0.067 nan 8.250 nan 0.000 0.442 345 V N 1.242 121.125 119.914 -0.052 0.000 2.358 345 V HA -0.227 3.894 4.120 0.001 0.000 0.246 345 V C 2.271 178.379 176.094 0.024 0.000 1.047 345 V CA 1.339 63.628 62.300 -0.019 0.000 1.035 345 V CB -0.313 31.473 31.823 -0.062 0.000 0.658 345 V HN 0.337 nan 8.190 nan 0.000 0.452 346 M N -0.215 119.376 119.600 -0.016 0.000 2.117 346 M HA -0.175 4.306 4.480 0.001 0.000 0.262 346 M C 2.198 178.542 176.300 0.074 0.000 1.065 346 M CA 1.755 57.064 55.300 0.016 0.000 1.114 346 M CB -1.187 31.388 32.600 -0.041 0.000 1.361 346 M HN 0.566 nan 8.290 nan 0.000 0.408 347 E N 0.205 120.424 120.200 0.031 0.000 2.051 347 E HA -0.160 4.191 4.350 0.001 0.000 0.192 347 E C 1.965 178.580 176.600 0.026 0.000 0.991 347 E CA 1.471 57.883 56.400 0.021 0.000 0.799 347 E CB 0.050 29.750 29.700 0.001 0.000 0.748 347 E HN 0.402 nan 8.360 nan 0.000 0.449 348 A N 0.633 123.476 122.820 0.039 0.000 1.902 348 A HA -0.157 4.164 4.320 0.001 0.000 0.217 348 A C 2.020 179.625 177.584 0.035 0.000 1.181 348 A CA 1.282 53.337 52.037 0.030 0.000 0.623 348 A CB -0.934 18.097 19.000 0.052 0.000 0.818 348 A HN 0.517 nan 8.150 nan 0.000 0.443 349 F N 0.953 120.870 119.950 -0.055 0.000 2.069 349 F HA -0.190 4.338 4.527 0.001 0.000 0.298 349 F C 2.255 177.964 175.800 -0.151 0.000 1.113 349 F CA 2.352 60.309 58.000 -0.072 0.000 1.214 349 F CB -0.329 38.648 39.000 -0.037 0.000 0.978 349 F HN 0.365 nan 8.300 nan 0.000 0.474 350 E N -0.325 119.910 120.200 0.058 0.000 2.058 350 E HA -0.329 4.021 4.350 0.001 0.000 0.194 350 E C 2.213 178.696 176.600 -0.194 0.000 0.997 350 E CA 1.481 57.840 56.400 -0.068 0.000 0.801 350 E CB -0.439 29.279 29.700 0.030 0.000 0.746 350 E HN 0.593 nan 8.360 nan 0.000 0.450 351 Q N 0.622 120.334 119.800 -0.146 0.000 2.096 351 Q HA -0.213 4.128 4.340 0.001 0.000 0.204 351 Q C 2.123 177.970 176.000 -0.256 0.000 0.982 351 Q CA 1.632 57.340 55.803 -0.158 0.000 0.850 351 Q CB -0.144 28.533 28.738 -0.101 0.000 0.901 351 Q HN 0.257 nan 8.270 nan 0.000 0.422 352 A N 0.735 123.340 122.820 -0.359 0.000 1.930 352 A HA -0.176 4.145 4.320 0.001 0.000 0.217 352 A C 1.794 178.904 177.584 -0.791 0.000 1.175 352 A CA 1.450 53.191 52.037 -0.494 0.000 0.627 352 A CB -0.443 18.262 19.000 -0.493 0.000 0.815 352 A HN 0.518 nan 8.150 nan 0.000 0.443 353 E N -0.595 119.017 120.200 -0.979 0.000 2.204 353 E HA -0.135 4.216 4.350 0.001 0.000 0.194 353 E C 2.067 178.371 176.600 -0.494 0.000 0.989 353 E CA 0.805 56.654 56.400 -0.917 0.000 0.824 353 E CB -0.069 29.161 29.700 -0.784 0.000 0.756 353 E HN 0.552 nan 8.360 nan 0.000 0.477 354 R N 0.697 120.981 120.500 -0.360 0.000 2.246 354 R HA 0.078 4.418 4.340 0.001 0.000 0.199 354 R C 0.517 176.718 176.300 -0.165 0.000 0.984 354 R CA 0.184 56.151 56.100 -0.221 0.000 1.015 354 R CB 0.225 30.436 30.300 -0.148 0.000 0.930 354 R HN -0.099 nan 8.270 nan 0.000 0.475 355 K N 2.041 122.329 120.400 -0.188 0.000 2.295 355 K HA 0.098 4.419 4.320 0.001 0.000 0.270 355 K C -2.166 174.372 176.600 -0.103 0.000 1.011 355 K CA -1.524 54.692 56.287 -0.119 0.000 0.953 355 K CB 0.336 32.764 32.500 -0.120 0.000 0.956 355 K HN -0.089 nan 8.250 nan 0.000 0.477 356 P HA 0.028 nan 4.420 nan 0.000 0.272 356 P C -0.879 176.353 177.300 -0.114 0.000 1.240 356 P CA -0.219 62.858 63.100 -0.037 0.000 0.791 356 P CB 0.627 32.334 31.700 0.011 0.000 0.978 357 K N 0.726 120.977 120.400 -0.249 0.000 2.102 357 K HA 0.434 4.755 4.320 0.001 0.000 0.244 357 K C -2.173 174.376 176.600 -0.085 0.000 1.021 357 K CA -2.140 53.960 56.287 -0.312 0.000 0.913 357 K CB -0.942 31.034 32.500 -0.873 0.000 1.062 357 K HN 0.311 nan 8.250 nan 0.000 0.485 358 P HA 0.035 nan 4.420 nan 0.000 0.274 358 P C -0.208 177.251 177.300 0.265 0.000 1.246 358 P CA -0.480 62.700 63.100 0.132 0.000 0.795 358 P CB 0.353 32.123 31.700 0.117 0.000 1.006 359 N N 1.924 120.740 118.700 0.194 0.000 2.412 359 N HA -0.018 4.723 4.740 0.001 0.000 0.258 359 N C -1.534 174.087 175.510 0.186 0.000 1.236 359 N CA -1.102 52.064 53.050 0.194 0.000 0.882 359 N CB -0.015 38.547 38.487 0.125 0.000 1.066 359 N HN 0.164 nan 8.380 nan 0.000 0.465 360 P HA -0.077 nan 4.420 nan 0.000 0.221 360 P C 0.796 178.163 177.300 0.111 0.000 1.145 360 P CA 0.794 63.916 63.100 0.036 0.000 0.795 360 P CB 0.286 31.912 31.700 -0.124 0.000 0.775 361 N N -0.410 118.385 118.700 0.158 0.000 2.184 361 N HA -0.142 4.599 4.740 0.001 0.000 0.190 361 N C 1.487 177.153 175.510 0.261 0.000 1.011 361 N CA 1.024 54.222 53.050 0.247 0.000 0.867 361 N CB -0.839 37.736 38.487 0.146 0.000 0.993 361 N HN 0.242 nan 8.380 nan 0.000 0.433 362 L N 0.686 122.000 121.223 0.153 0.000 2.549 362 L HA -0.037 4.304 4.340 0.001 0.000 0.229 362 L C 2.142 179.041 176.870 0.049 0.000 1.158 362 L CA 0.077 54.983 54.840 0.111 0.000 0.842 362 L CB -0.283 41.833 42.059 0.095 0.000 0.952 362 L HN 0.203 nan 8.230 nan 0.000 0.452 363 L N -1.012 120.196 121.223 -0.026 0.000 2.191 363 L HA -0.199 4.142 4.340 0.001 0.000 0.212 363 L C 1.883 178.526 176.870 -0.377 0.000 1.103 363 L CA 1.492 56.172 54.840 -0.267 0.000 0.769 363 L CB -0.034 41.731 42.059 -0.489 0.000 0.908 363 L HN 0.129 nan 8.230 nan 0.000 0.438 364 F N -0.929 119.033 119.950 0.020 0.000 2.678 364 F HA 0.134 4.662 4.527 0.001 0.000 0.291 364 F C 1.761 177.582 175.800 0.036 0.000 1.123 364 F CA 0.093 58.108 58.000 0.025 0.000 1.395 364 F CB -0.253 38.761 39.000 0.023 0.000 1.121 364 F HN 0.055 nan 8.300 nan 0.000 0.592 365 S N -0.510 115.302 115.700 0.186 0.000 2.632 365 S HA 0.212 4.682 4.470 0.001 0.000 0.267 365 S C 0.237 174.887 174.600 0.083 0.000 1.276 365 S CA -0.442 57.839 58.200 0.135 0.000 0.998 365 S CB 1.067 64.334 63.200 0.112 0.000 0.953 365 S HN 0.343 nan 8.310 nan 0.000 0.547 366 D N -0.974 119.473 120.400 0.079 0.000 3.079 366 D HA -0.136 4.505 4.640 0.001 0.000 0.214 366 D C 0.888 177.190 176.300 0.003 0.000 1.145 366 D CA 0.900 54.929 54.000 0.048 0.000 0.958 366 D CB -1.943 38.878 40.800 0.034 0.000 1.117 366 D HN 0.329 nan 8.370 nan 0.000 0.416 367 V N -0.965 118.952 119.914 0.004 0.000 2.307 367 V HA -0.147 3.974 4.120 0.001 0.000 0.245 367 V C 1.157 177.042 176.094 -0.347 0.000 1.045 367 V CA 1.670 63.889 62.300 -0.133 0.000 1.024 367 V CB -0.223 31.564 31.823 -0.060 0.000 0.651 367 V HN 0.216 nan 8.190 nan 0.000 0.449 368 Y N -1.383 118.943 120.300 0.042 0.000 2.602 368 Y HA 0.323 4.874 4.550 0.001 0.000 0.330 368 Y C 1.401 177.323 175.900 0.038 0.000 1.114 368 Y CA -0.575 57.547 58.100 0.037 0.000 1.182 368 Y CB 0.992 39.473 38.460 0.035 0.000 1.305 368 Y HN -0.163 nan 8.280 nan 0.000 0.502 369 Q N 0.523 120.445 119.800 0.204 0.000 2.002 369 Q HA -0.145 4.195 4.340 0.001 0.000 0.204 369 Q C 0.564 176.637 176.000 0.122 0.000 0.988 369 Q CA 1.595 57.473 55.803 0.125 0.000 0.843 369 Q CB -0.060 28.737 28.738 0.098 0.000 0.908 369 Q HN 0.761 nan 8.270 nan 0.000 0.420 370 E N 0.249 120.524 120.200 0.125 0.000 2.385 370 E HA 0.062 4.413 4.350 0.001 0.000 0.254 370 E C -0.546 176.129 176.600 0.124 0.000 1.228 370 E CA -0.300 56.155 56.400 0.091 0.000 0.956 370 E CB 0.485 30.215 29.700 0.051 0.000 1.116 370 E HN 0.295 nan 8.360 nan 0.000 0.507 371 M N 1.230 120.881 119.600 0.085 0.000 2.114 371 M HA 0.329 4.810 4.480 0.001 0.000 0.332 371 M C -2.466 173.857 176.300 0.039 0.000 1.014 371 M CA -2.161 53.198 55.300 0.099 0.000 0.956 371 M CB 1.746 34.397 32.600 0.085 0.000 1.551 371 M HN 0.179 nan 8.290 nan 0.000 0.427 372 P HA 0.060 nan 4.420 nan 0.000 0.267 372 P C -0.104 177.183 177.300 -0.021 0.000 1.200 372 P CA 0.157 63.222 63.100 -0.057 0.000 0.772 372 P CB 0.694 32.330 31.700 -0.107 0.000 0.855 373 A N 2.993 125.793 122.820 -0.034 0.000 1.917 373 A HA -0.267 4.054 4.320 0.001 0.000 0.219 373 A C 1.947 179.516 177.584 -0.024 0.000 1.182 373 A CA 1.590 53.610 52.037 -0.028 0.000 0.633 373 A CB -0.995 17.987 19.000 -0.029 0.000 0.819 373 A HN 0.531 nan 8.150 nan 0.000 0.448 374 Q N -1.329 118.461 119.800 -0.017 0.000 2.230 374 Q HA -0.074 4.266 4.340 0.001 0.000 0.202 374 Q C 2.009 178.015 176.000 0.010 0.000 0.963 374 Q CA 0.993 56.792 55.803 -0.005 0.000 0.866 374 Q CB -0.359 28.381 28.738 0.003 0.000 0.931 374 Q HN 0.590 nan 8.270 nan 0.000 0.452 375 L N 0.724 121.968 121.223 0.034 0.000 2.072 375 L HA -0.069 4.272 4.340 0.001 0.000 0.205 375 L C 2.436 179.284 176.870 -0.036 0.000 1.079 375 L CA 1.568 56.455 54.840 0.079 0.000 0.752 375 L CB -0.447 41.712 42.059 0.168 0.000 0.906 375 L HN 0.029 nan 8.230 nan 0.000 0.436 376 R N -0.398 120.068 120.500 -0.057 0.000 2.105 376 R HA -0.224 4.117 4.340 0.001 0.000 0.239 376 R C 2.405 178.602 176.300 -0.173 0.000 1.135 376 R CA 1.757 57.780 56.100 -0.129 0.000 0.967 376 R CB -0.185 30.073 30.300 -0.070 0.000 0.861 376 R HN 0.326 nan 8.270 nan 0.000 0.442 377 K N 0.279 120.613 120.400 -0.109 0.000 2.063 377 K HA -0.218 4.103 4.320 0.001 0.000 0.208 377 K C 2.070 178.590 176.600 -0.135 0.000 1.048 377 K CA 1.906 58.135 56.287 -0.096 0.000 0.928 377 K CB 0.018 32.488 32.500 -0.050 0.000 0.713 377 K HN 0.333 nan 8.250 nan 0.000 0.442 378 Q N 0.147 119.865 119.800 -0.137 0.000 2.084 378 Q HA -0.236 4.105 4.340 0.001 0.000 0.202 378 Q C 2.242 177.956 176.000 -0.477 0.000 0.978 378 Q CA 1.722 57.444 55.803 -0.135 0.000 0.844 378 Q CB -0.074 28.714 28.738 0.083 0.000 0.898 378 Q HN 0.429 nan 8.270 nan 0.000 0.426 379 Q N 1.000 120.191 119.800 -1.015 0.000 2.096 379 Q HA -0.230 4.111 4.340 0.001 0.000 0.204 379 Q C 1.573 177.259 176.000 -0.523 0.000 0.982 379 Q CA 1.525 56.491 55.803 -1.395 0.000 0.850 379 Q CB 0.129 28.163 28.738 -1.173 0.000 0.901 379 Q HN 0.411 nan 8.270 nan 0.000 0.422 380 E N -0.285 119.723 120.200 -0.319 0.000 2.106 380 E HA -0.156 4.195 4.350 0.001 0.000 0.192 380 E C 2.038 178.576 176.600 -0.104 0.000 0.984 380 E CA 1.008 57.311 56.400 -0.161 0.000 0.806 380 E CB -0.090 29.542 29.700 -0.114 0.000 0.750 380 E HN 0.224 nan 8.360 nan 0.000 0.458 381 S N 0.855 116.492 115.700 -0.105 0.000 2.348 381 S HA -0.170 4.301 4.470 0.001 0.000 0.221 381 S C 2.001 176.606 174.600 0.009 0.000 1.033 381 S CA 0.993 59.174 58.200 -0.032 0.000 1.010 381 S CB -0.194 62.990 63.200 -0.027 0.000 0.891 381 S HN 0.217 nan 8.310 nan 0.000 0.442 382 L N 1.870 123.084 121.223 -0.015 0.000 2.042 382 L HA 0.034 4.374 4.340 0.001 0.000 0.210 382 L C 2.471 179.363 176.870 0.036 0.000 1.076 382 L CA 2.207 57.074 54.840 0.045 0.000 0.749 382 L CB -1.222 40.922 42.059 0.142 0.000 0.893 382 L HN 0.349 nan 8.230 nan 0.000 0.432 383 A N -0.532 122.280 122.820 -0.014 0.000 1.877 383 A HA -0.210 4.111 4.320 0.001 0.000 0.216 383 A C 2.443 180.029 177.584 0.003 0.000 1.186 383 A CA 1.761 53.789 52.037 -0.015 0.000 0.620 383 A CB -0.552 18.425 19.000 -0.038 0.000 0.822 383 A HN 0.496 nan 8.150 nan 0.000 0.443 384 R N -1.769 118.741 120.500 0.018 0.000 2.073 384 R HA -0.176 4.165 4.340 0.001 0.000 0.234 384 R C 2.263 178.609 176.300 0.077 0.000 1.134 384 R CA 1.734 57.854 56.100 0.034 0.000 0.952 384 R CB -0.592 29.733 30.300 0.042 0.000 0.850 384 R HN 0.797 nan 8.270 nan 0.000 0.433 385 H N 0.925 120.019 119.070 0.039 0.000 2.319 385 H HA -0.092 4.465 4.556 0.001 0.000 0.297 385 H C 1.940 177.330 175.328 0.103 0.000 1.097 385 H CA 1.820 57.941 56.048 0.121 0.000 1.285 385 H CB -0.209 29.577 29.762 0.039 0.000 1.368 385 H HN 0.068 nan 8.280 nan 0.000 0.495 386 L N -0.076 121.139 121.223 -0.015 0.000 2.141 386 L HA -0.183 4.158 4.340 0.001 0.000 0.209 386 L C 2.601 179.427 176.870 -0.074 0.000 1.094 386 L CA 1.206 55.982 54.840 -0.107 0.000 0.763 386 L CB -0.486 41.505 42.059 -0.113 0.000 0.908 386 L HN 0.448 nan 8.230 nan 0.000 0.437 387 Q N -0.545 119.219 119.800 -0.059 0.000 2.112 387 Q HA -0.208 4.133 4.340 0.001 0.000 0.206 387 Q C 2.116 178.044 176.000 -0.120 0.000 0.987 387 Q CA 2.224 57.985 55.803 -0.069 0.000 0.858 387 Q CB -0.177 28.528 28.738 -0.055 0.000 0.905 387 Q HN 0.494 nan 8.270 nan 0.000 0.420 388 T N -0.953 113.488 114.554 -0.188 0.000 2.939 388 T HA -0.039 4.312 4.350 0.001 0.000 0.254 388 T C 0.607 175.011 174.700 -0.493 0.000 1.041 388 T CA 0.854 62.717 62.100 -0.394 0.000 1.142 388 T CB 0.000 68.531 68.868 -0.562 0.000 0.874 388 T HN 0.258 nan 8.240 nan 0.000 0.452 389 Y N 0.522 120.737 120.300 -0.142 0.000 2.584 389 Y HA 0.439 4.990 4.550 0.001 0.000 0.254 389 Y C 2.096 178.102 175.900 0.176 0.000 1.177 389 Y CA -0.996 57.126 58.100 0.036 0.000 1.216 389 Y CB -0.150 38.260 38.460 -0.084 0.000 1.172 389 Y HN 0.195 nan 8.280 nan 0.000 0.529 390 G N 0.927 109.803 108.800 0.127 0.000 2.462 390 G HA2 -0.307 3.653 3.960 0.001 0.000 0.220 390 G HA3 -0.307 3.653 3.960 0.001 0.000 0.220 390 G C 1.525 176.520 174.900 0.158 0.000 1.121 390 G CA 1.196 46.390 45.100 0.157 0.000 0.758 390 G HN 0.631 nan 8.290 nan 0.000 0.559 391 E N 0.022 120.204 120.200 -0.030 0.000 2.219 391 E HA -0.235 4.116 4.350 0.001 0.000 0.198 391 E C 1.421 177.905 176.600 -0.193 0.000 0.998 391 E CA 1.193 57.490 56.400 -0.171 0.000 0.818 391 E CB -0.516 28.983 29.700 -0.336 0.000 0.741 391 E HN 0.545 nan 8.360 nan 0.000 0.477 392 H N -0.988 118.150 119.070 0.114 0.000 2.526 392 H HA 0.161 4.718 4.556 0.001 0.000 0.274 392 H C -0.385 174.699 175.328 -0.406 0.000 0.999 392 H CA 0.270 56.248 56.048 -0.117 0.000 1.157 392 H CB -0.101 29.563 29.762 -0.163 0.000 1.407 392 H HN 0.191 nan 8.280 nan 0.000 0.568 393 Y N 1.047 121.413 120.300 0.109 0.000 2.468 393 Y HA 0.298 4.849 4.550 0.001 0.000 0.342 393 Y C -1.853 174.083 175.900 0.059 0.000 1.021 393 Y CA -2.993 55.151 58.100 0.073 0.000 1.079 393 Y CB 1.455 39.942 38.460 0.044 0.000 1.226 393 Y HN -0.086 nan 8.280 nan 0.000 0.460 394 P HA 0.173 nan 4.420 nan 0.000 0.220 394 P C 0.138 177.619 177.300 0.302 0.000 1.806 394 P CA 0.294 63.527 63.100 0.222 0.000 0.976 394 P CB -0.116 31.739 31.700 0.260 0.000 1.952 395 L N -0.220 121.133 121.223 0.217 0.000 2.395 395 L HA -0.082 4.259 4.340 0.001 0.000 0.218 395 L C 1.884 178.887 176.870 0.222 0.000 1.130 395 L CA 0.604 55.572 54.840 0.212 0.000 0.826 395 L CB -0.590 41.536 42.059 0.112 0.000 0.941 395 L HN 0.071 nan 8.230 nan 0.000 0.451 396 D N 0.077 120.558 120.400 0.134 0.000 2.268 396 D HA -0.271 4.370 4.640 0.001 0.000 0.189 396 D C 1.600 177.834 176.300 -0.111 0.000 1.010 396 D CA 1.694 55.677 54.000 -0.028 0.000 0.862 396 D CB -0.115 40.650 40.800 -0.059 0.000 0.943 396 D HN 0.352 nan 8.370 nan 0.000 0.451 397 H N -1.844 117.306 119.070 0.133 0.000 2.528 397 H HA 0.180 4.736 4.556 0.001 0.000 0.282 397 H C -0.305 174.949 175.328 -0.123 0.000 1.097 397 H CA -0.265 55.776 56.048 -0.011 0.000 1.121 397 H CB -0.108 29.601 29.762 -0.088 0.000 1.590 397 H HN 0.046 nan 8.280 nan 0.000 0.553 398 F N 1.111 121.124 119.950 0.105 0.000 2.399 398 F HA 0.142 4.670 4.527 0.001 0.000 0.334 398 F C 0.964 176.797 175.800 0.055 0.000 1.097 398 F CA -1.004 57.045 58.000 0.082 0.000 1.076 398 F CB 0.980 40.026 39.000 0.077 0.000 1.162 398 F HN -0.012 nan 8.300 nan 0.000 0.495 399 D N 2.523 123.046 120.400 0.204 0.000 2.449 399 D HA 0.126 4.767 4.640 0.001 0.000 0.236 399 D C -0.414 175.969 176.300 0.137 0.000 1.149 399 D CA 0.501 54.579 54.000 0.130 0.000 0.878 399 D CB 0.694 41.553 40.800 0.098 0.000 1.198 399 D HN 0.483 nan 8.370 nan 0.000 0.446 400 K N 0.000 120.453 120.400 0.088 0.000 2.780 400 K HA 0.000 4.321 4.320 0.001 0.000 0.191 400 K CA 0.000 56.329 56.287 0.070 0.000 0.838 400 K CB 0.000 32.531 32.500 0.052 0.000 1.064 400 K HN 0.000 nan 8.250 nan 0.000 0.543