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 2bew_1_A DATA FIRST_RESID 6 DATA SEQUENCE KPQFPGASAE FIDKLEFIQP NVISGIPIYR VMDRQGQIIN PSEDPHLPKE DATA SEQUENCE KVLKLYKSMT LLNTMDRILY ESQRQGRISF YMTNYGEEGT HVGSAAALDN DATA SEQUENCE TDLVFGQYRE AGVLMYRDYP LELFMAQCYG NISDLGKGRQ MPVHYGCKER DATA SEQUENCE HFVTISSPLA TQIPQAVGAA YAAKRANANR VVICYFGEGA ASEGDAHAGF DATA SEQUENCE NFAATLECPI IFFCRNNGYA ISTPTSEQYR GDGIAARGPG YGIMSIRVDG DATA SEQUENCE NDVFAVYNAT KEARRRAVAE NQPFLIEAMT YRIGHHSTSD DSSAYRXXXX DATA SEQUENCE XNYWDKQDHP ISRLRHYLLS QGWWDEEQEK AWRKQSRRKV MEAFEQAERK DATA SEQUENCE PKPNPNLLFS DVYQEMPAQL RKQQESLARH LQTYGEHYPL DHFDK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.523 176.600 -0.128 0.000 0.988 6 K CA 0.000 56.270 56.287 -0.029 0.000 0.838 6 K CB 0.000 32.559 32.500 0.098 0.000 1.064 7 P HA 0.058 nan 4.420 nan 0.000 0.267 7 P C -0.356 176.762 177.300 -0.302 0.000 1.200 7 P CA 0.392 63.152 63.100 -0.567 0.000 0.772 7 P CB 0.647 31.961 31.700 -0.644 0.000 0.855 8 Q N 0.681 120.221 119.800 -0.434 0.000 2.189 8 Q HA 0.219 4.559 4.340 0.001 0.000 0.223 8 Q C -0.204 175.625 176.000 -0.286 0.000 0.828 8 Q CA -0.095 55.508 55.803 -0.334 0.000 0.967 8 Q CB 0.032 28.579 28.738 -0.319 0.000 1.139 8 Q HN 0.453 nan 8.270 nan 0.000 0.497 9 F N 2.410 122.328 119.950 -0.053 0.000 2.484 9 F HA 0.120 4.648 4.527 0.001 0.000 0.360 9 F C -0.781 174.995 175.800 -0.040 0.000 1.101 9 F CA -1.502 56.477 58.000 -0.036 0.000 1.251 9 F CB 0.126 39.105 39.000 -0.034 0.000 1.132 9 F HN -0.034 nan 8.300 nan 0.000 0.570 10 P HA -0.070 nan 4.420 nan 0.000 0.218 10 P C 1.557 178.891 177.300 0.056 0.000 1.149 10 P CA 1.207 64.347 63.100 0.067 0.000 0.817 10 P CB 0.004 31.733 31.700 0.049 0.000 0.785 11 G N -0.979 107.864 108.800 0.072 0.000 2.650 11 G HA2 0.309 4.269 3.960 0.001 0.000 0.214 11 G HA3 0.309 4.269 3.960 0.001 0.000 0.214 11 G C 0.469 175.372 174.900 0.004 0.000 1.136 11 G CA 0.647 45.760 45.100 0.022 0.000 0.789 11 G HN 0.613 nan 8.290 nan 0.000 0.536 12 A N -1.043 121.789 122.820 0.019 0.000 2.612 12 A HA 0.699 5.020 4.320 0.001 0.000 0.293 12 A C -0.815 176.767 177.584 -0.002 0.000 1.075 12 A CA -0.322 51.711 52.037 -0.007 0.000 0.680 12 A CB 1.214 20.195 19.000 -0.032 0.000 1.279 12 A HN 0.392 nan 8.150 nan 0.000 0.411 13 S N 0.104 115.790 115.700 -0.023 0.000 2.498 13 S HA 0.786 5.257 4.470 0.001 0.000 0.324 13 S C -0.329 174.241 174.600 -0.049 0.000 1.071 13 S CA 0.417 58.596 58.200 -0.034 0.000 1.113 13 S CB 0.367 63.548 63.200 -0.031 0.000 0.976 13 S HN 2.320 nan 8.310 nan 0.000 0.462 14 A N 4.115 126.891 122.820 -0.074 0.000 2.566 14 A HA 0.716 5.036 4.320 0.001 0.000 0.290 14 A C -1.175 176.324 177.584 -0.141 0.000 1.071 14 A CA -0.792 51.193 52.037 -0.087 0.000 0.658 14 A CB 0.897 19.850 19.000 -0.079 0.000 1.285 14 A HN 0.620 nan 8.150 nan 0.000 0.427 15 E N -0.197 119.933 120.200 -0.116 0.000 2.280 15 E HA 0.572 4.923 4.350 0.001 0.000 0.261 15 E C -1.046 175.470 176.600 -0.141 0.000 1.088 15 E CA -0.238 56.085 56.400 -0.127 0.000 0.915 15 E CB 0.641 30.321 29.700 -0.033 0.000 1.141 15 E HN 0.418 nan 8.360 nan 0.000 0.433 16 F N 0.735 120.700 119.950 0.024 0.000 2.380 16 F HA 0.331 4.859 4.527 0.001 0.000 0.325 16 F C 0.739 176.540 175.800 0.002 0.000 1.136 16 F CA -0.228 57.786 58.000 0.022 0.000 1.171 16 F CB 0.479 39.496 39.000 0.027 0.000 1.230 16 F HN 0.192 nan 8.300 nan 0.000 0.554 17 I N 1.653 122.355 120.570 0.220 0.000 2.608 17 I HA 0.250 4.421 4.170 0.001 0.000 0.295 17 I C -0.392 175.764 176.117 0.065 0.000 1.049 17 I CA -0.650 60.710 61.300 0.100 0.000 1.063 17 I CB 1.784 39.809 38.000 0.042 0.000 1.248 17 I HN 0.681 nan 8.210 nan 0.000 0.424 18 D N 5.702 126.120 120.400 0.030 0.000 2.363 18 D HA 0.065 4.705 4.640 0.001 0.000 0.214 18 D C -0.374 175.919 176.300 -0.012 0.000 1.093 18 D CA -0.064 53.935 54.000 -0.002 0.000 0.837 18 D CB 0.181 40.976 40.800 -0.009 0.000 0.948 18 D HN 0.467 nan 8.370 nan 0.000 0.507 19 K N 0.039 120.432 120.400 -0.011 0.000 2.375 19 K HA 0.459 4.780 4.320 0.001 0.000 0.249 19 K C -0.857 175.719 176.600 -0.041 0.000 0.942 19 K CA -1.090 55.186 56.287 -0.020 0.000 0.806 19 K CB 2.352 34.847 32.500 -0.010 0.000 1.227 19 K HN 0.004 nan 8.250 nan 0.000 0.430 20 L N 1.902 123.096 121.223 -0.049 0.000 2.313 20 L HA 0.254 4.594 4.340 0.001 0.000 0.282 20 L C -0.989 175.825 176.870 -0.093 0.000 1.092 20 L CA 0.165 54.944 54.840 -0.101 0.000 0.831 20 L CB 0.430 42.446 42.059 -0.072 0.000 1.159 20 L HN 0.771 nan 8.230 nan 0.000 0.442 21 E N 4.855 124.954 120.200 -0.169 0.000 2.317 21 E HA 0.248 4.599 4.350 0.001 0.000 0.270 21 E C -1.445 175.058 176.600 -0.163 0.000 0.899 21 E CA -0.520 55.831 56.400 -0.082 0.000 0.814 21 E CB 1.518 31.195 29.700 -0.038 0.000 1.296 21 E HN 0.380 nan 8.360 nan 0.000 0.404 22 F N 2.375 122.323 119.950 -0.003 0.000 2.418 22 F HA 0.216 4.743 4.527 0.001 0.000 0.341 22 F C 0.791 176.588 175.800 -0.006 0.000 1.120 22 F CA -0.412 57.584 58.000 -0.006 0.000 1.232 22 F CB 0.587 39.583 39.000 -0.007 0.000 1.175 22 F HN 0.281 nan 8.300 nan 0.000 0.569 23 I N 2.991 123.663 120.570 0.170 0.000 2.325 23 I HA 0.158 4.329 4.170 0.001 0.000 0.291 23 I C -0.053 176.124 176.117 0.100 0.000 1.019 23 I CA -0.414 60.940 61.300 0.091 0.000 1.302 23 I CB 0.752 38.780 38.000 0.046 0.000 1.401 23 I HN 0.513 nan 8.210 nan 0.000 0.485 24 Q N 6.655 126.497 119.800 0.070 0.000 2.241 24 Q HA 0.436 4.776 4.340 0.001 0.000 0.254 24 Q C -2.102 173.917 176.000 0.032 0.000 0.917 24 Q CA -1.623 54.210 55.803 0.050 0.000 0.919 24 Q CB 1.423 30.186 28.738 0.042 0.000 1.237 24 Q HN 0.377 nan 8.270 nan 0.000 0.434 25 P HA 0.110 nan 4.420 nan 0.000 0.275 25 P C -1.251 176.061 177.300 0.020 0.000 1.227 25 P CA -0.300 62.811 63.100 0.020 0.000 0.781 25 P CB 0.469 32.180 31.700 0.019 0.000 0.906 26 N N 1.093 119.805 118.700 0.019 0.000 2.645 26 N HA 0.195 4.936 4.740 0.001 0.000 0.233 26 N C 0.440 175.964 175.510 0.024 0.000 1.058 26 N CA -0.438 52.624 53.050 0.020 0.000 0.942 26 N CB 0.735 39.233 38.487 0.018 0.000 1.210 26 N HN 0.048 nan 8.380 nan 0.000 0.512 27 V N 1.061 120.992 119.914 0.029 0.000 3.048 27 V HA 0.008 4.129 4.120 0.001 0.000 0.241 27 V C 1.826 177.944 176.094 0.040 0.000 1.129 27 V CA 0.423 62.746 62.300 0.038 0.000 1.128 27 V CB -0.143 31.708 31.823 0.047 0.000 0.849 27 V HN 0.558 nan 8.190 nan 0.000 0.475 28 I N 0.452 121.042 120.570 0.033 0.000 2.286 28 I HA -0.096 4.075 4.170 0.001 0.000 0.248 28 I C 1.115 177.251 176.117 0.032 0.000 1.115 28 I CA 1.371 62.690 61.300 0.031 0.000 1.392 28 I CB -0.983 37.031 38.000 0.024 0.000 1.065 28 I HN 0.214 nan 8.210 nan 0.000 0.418 29 S N 1.326 117.043 115.700 0.029 0.000 2.468 29 S HA 0.551 5.022 4.470 0.001 0.000 0.190 29 S C 0.639 175.257 174.600 0.029 0.000 1.445 29 S CA -0.526 57.691 58.200 0.029 0.000 1.084 29 S CB 0.603 63.818 63.200 0.025 0.000 1.175 29 S HN 0.422 nan 8.310 nan 0.000 0.484 30 G N 1.183 110.003 108.800 0.033 0.000 2.508 30 G HA2 0.540 4.500 3.960 0.001 0.000 0.278 30 G HA3 0.540 4.500 3.960 0.001 0.000 0.278 30 G C 0.042 174.959 174.900 0.028 0.000 1.389 30 G CA -0.895 44.223 45.100 0.030 0.000 1.050 30 G HN 0.574 nan 8.290 nan 0.000 0.522 31 I N 2.628 123.212 120.570 0.023 0.000 2.683 31 I HA 0.083 4.253 4.170 0.001 0.000 0.286 31 I C -1.366 174.773 176.117 0.036 0.000 1.175 31 I CA -1.080 60.234 61.300 0.022 0.000 1.429 31 I CB 0.995 39.002 38.000 0.011 0.000 1.371 31 I HN 0.279 nan 8.210 nan 0.000 0.569 32 P HA 0.196 nan 4.420 nan 0.000 0.272 32 P C -0.645 176.703 177.300 0.080 0.000 1.240 32 P CA -0.130 63.007 63.100 0.061 0.000 0.791 32 P CB 0.853 32.591 31.700 0.063 0.000 0.978 33 I N 1.380 122.007 120.570 0.096 0.000 2.307 33 I HA 0.142 4.313 4.170 0.001 0.000 0.289 33 I C 0.276 176.487 176.117 0.158 0.000 1.021 33 I CA -0.997 60.371 61.300 0.113 0.000 1.224 33 I CB 0.244 38.303 38.000 0.098 0.000 1.376 33 I HN 0.301 nan 8.210 nan 0.000 0.470 34 Y N 8.383 128.705 120.300 0.037 0.000 2.544 34 Y HA 0.271 4.821 4.550 0.001 0.000 0.330 34 Y C 0.078 176.012 175.900 0.057 0.000 1.136 34 Y CA -0.112 58.014 58.100 0.042 0.000 1.417 34 Y CB 0.301 38.782 38.460 0.035 0.000 1.229 34 Y HN 0.541 nan 8.280 nan 0.000 0.532 35 R N 4.884 125.161 120.500 -0.371 0.000 2.584 35 R HA 0.500 4.841 4.340 0.001 0.000 0.276 35 R C -1.513 174.550 176.300 -0.395 0.000 1.046 35 R CA -0.543 55.347 56.100 -0.350 0.000 0.906 35 R CB 1.490 31.732 30.300 -0.097 0.000 1.215 35 R HN 0.641 nan 8.270 nan 0.000 0.449 36 V N 3.652 123.373 119.914 -0.322 0.000 2.788 36 V HA 0.170 4.291 4.120 0.001 0.000 0.241 36 V C 0.777 176.844 176.094 -0.046 0.000 1.083 36 V CA 0.943 63.131 62.300 -0.185 0.000 1.103 36 V CB 0.164 31.917 31.823 -0.116 0.000 0.800 36 V HN 0.758 nan 8.190 nan 0.000 0.476 37 M N 0.606 120.203 119.600 -0.005 0.000 2.530 37 M HA 0.665 5.146 4.480 0.001 0.000 0.307 37 M C -0.962 175.354 176.300 0.028 0.000 1.161 37 M CA -0.887 54.439 55.300 0.043 0.000 0.903 37 M CB 2.029 34.698 32.600 0.114 0.000 1.711 37 M HN 0.171 nan 8.290 nan 0.000 0.451 38 D N 1.902 122.322 120.400 0.033 0.000 2.414 38 D HA 0.231 4.871 4.640 0.001 0.000 0.259 38 D C 0.456 176.775 176.300 0.031 0.000 1.269 38 D CA -0.344 53.670 54.000 0.023 0.000 1.028 38 D CB 0.599 41.405 40.800 0.011 0.000 1.093 38 D HN 0.766 nan 8.370 nan 0.000 0.545 39 R N -1.522 118.988 120.500 0.017 0.000 2.280 39 R HA -0.004 4.336 4.340 0.001 0.000 0.207 39 R C 1.133 177.436 176.300 0.006 0.000 1.043 39 R CA 0.697 56.810 56.100 0.021 0.000 1.006 39 R CB 0.015 30.310 30.300 -0.008 0.000 0.885 39 R HN 0.368 nan 8.270 nan 0.000 0.467 40 Q N -0.596 119.175 119.800 -0.048 0.000 2.280 40 Q HA 0.155 4.495 4.340 0.001 0.000 0.202 40 Q C 0.718 176.700 176.000 -0.030 0.000 0.903 40 Q CA 0.516 56.221 55.803 -0.163 0.000 0.948 40 Q CB 1.172 29.804 28.738 -0.177 0.000 1.058 40 Q HN 0.476 nan 8.270 nan 0.000 0.493 41 G N 1.071 109.928 108.800 0.096 0.000 2.143 41 G HA2 -0.224 3.736 3.960 0.001 0.000 0.248 41 G HA3 -0.224 3.736 3.960 0.001 0.000 0.248 41 G C -0.014 175.008 174.900 0.202 0.000 0.991 41 G CA -0.039 45.179 45.100 0.196 0.000 0.689 41 G HN 0.227 nan 8.290 nan 0.000 0.522 42 Q N 0.152 120.015 119.800 0.106 0.000 2.256 42 Q HA 0.468 4.808 4.340 0.001 0.000 0.254 42 Q C 0.782 176.833 176.000 0.086 0.000 0.916 42 Q CA -0.761 55.094 55.803 0.087 0.000 0.932 42 Q CB 1.393 30.148 28.738 0.028 0.000 1.207 42 Q HN 0.311 nan 8.270 nan 0.000 0.426 43 I N 3.794 124.417 120.570 0.089 0.000 2.598 43 I HA -0.055 4.116 4.170 0.001 0.000 0.284 43 I C 1.587 177.715 176.117 0.018 0.000 1.140 43 I CA 0.367 61.689 61.300 0.037 0.000 1.420 43 I CB 0.057 38.060 38.000 0.006 0.000 1.387 43 I HN 0.664 nan 8.210 nan 0.000 0.553 44 I N 4.820 125.394 120.570 0.007 0.000 2.400 44 I HA -0.076 4.095 4.170 0.001 0.000 0.248 44 I C 0.853 176.978 176.117 0.014 0.000 1.109 44 I CA 0.839 62.145 61.300 0.009 0.000 1.425 44 I CB -0.010 37.992 38.000 0.004 0.000 1.094 44 I HN 0.565 nan 8.210 nan 0.000 0.425 45 N N 0.395 119.102 118.700 0.012 0.000 2.576 45 N HA 0.223 4.964 4.740 0.001 0.000 0.269 45 N C -2.128 173.393 175.510 0.019 0.000 1.058 45 N CA -2.071 50.994 53.050 0.026 0.000 0.860 45 N CB 1.651 40.167 38.487 0.048 0.000 1.249 45 N HN -0.231 nan 8.380 nan 0.000 0.525 46 P HA -0.161 nan 4.420 nan 0.000 0.217 46 P C 1.200 178.526 177.300 0.044 0.000 1.148 46 P CA 1.292 64.411 63.100 0.032 0.000 0.828 46 P CB 0.265 31.999 31.700 0.058 0.000 0.783 47 S N -1.206 114.524 115.700 0.050 0.000 2.500 47 S HA -0.114 4.356 4.470 0.001 0.000 0.239 47 S C 1.508 176.142 174.600 0.056 0.000 0.989 47 S CA 0.948 59.183 58.200 0.058 0.000 0.951 47 S CB -0.719 62.513 63.200 0.054 0.000 0.759 47 S HN 0.115 nan 8.310 nan 0.000 0.523 48 E N 0.994 121.220 120.200 0.043 0.000 2.498 48 E HA 0.184 4.534 4.350 0.001 0.000 0.203 48 E C -0.376 176.207 176.600 -0.027 0.000 1.013 48 E CA -0.057 56.384 56.400 0.068 0.000 0.927 48 E CB -0.094 29.691 29.700 0.143 0.000 1.012 48 E HN 0.546 nan 8.360 nan 0.000 0.482 49 D N 2.437 122.748 120.400 -0.148 0.000 2.371 49 D HA 0.011 4.651 4.640 0.001 0.000 0.256 49 D C -1.453 174.607 176.300 -0.400 0.000 1.193 49 D CA -1.782 51.977 54.000 -0.403 0.000 0.881 49 D CB 1.422 41.831 40.800 -0.651 0.000 1.143 49 D HN -0.091 nan 8.370 nan 0.000 0.473 50 P HA -0.054 nan 4.420 nan 0.000 0.241 50 P C -0.299 176.930 177.300 -0.117 0.000 1.191 50 P CA 0.117 63.126 63.100 -0.152 0.000 0.771 50 P CB -0.007 31.641 31.700 -0.088 0.000 0.929 51 H N -0.668 118.300 119.070 -0.171 0.000 2.415 51 H HA -0.139 4.417 4.556 0.001 0.000 0.323 51 H C 0.218 175.528 175.328 -0.030 0.000 1.035 51 H CA 0.215 56.220 56.048 -0.072 0.000 1.098 51 H CB -2.183 27.577 29.762 -0.004 0.000 1.575 51 H HN 0.302 nan 8.280 nan 0.000 0.387 52 L N 1.924 123.122 121.223 -0.041 0.000 2.456 52 L HA 0.131 4.472 4.340 0.001 0.000 0.272 52 L C -1.164 175.793 176.870 0.144 0.000 1.189 52 L CA -1.593 53.243 54.840 -0.007 0.000 0.846 52 L CB 0.274 42.265 42.059 -0.112 0.000 1.111 52 L HN 0.082 nan 8.230 nan 0.000 0.475 53 P HA 0.049 nan 4.420 nan 0.000 0.272 53 P C 0.172 177.415 177.300 -0.095 0.000 1.223 53 P CA -0.472 62.651 63.100 0.039 0.000 0.784 53 P CB 0.747 32.444 31.700 -0.005 0.000 0.923 54 K N 1.435 121.567 120.400 -0.446 0.000 2.059 54 K HA -0.264 4.056 4.320 0.001 0.000 0.212 54 K C 1.836 178.166 176.600 -0.450 0.000 1.050 54 K CA 2.100 57.785 56.287 -1.003 0.000 0.927 54 K CB -0.149 31.596 32.500 -1.259 0.000 0.714 54 K HN 0.556 nan 8.250 nan 0.000 0.447 55 E N 0.429 120.465 120.200 -0.273 0.000 2.110 55 E HA -0.246 4.104 4.350 0.001 0.000 0.193 55 E C 1.942 178.497 176.600 -0.076 0.000 0.988 55 E CA 1.320 57.627 56.400 -0.155 0.000 0.804 55 E CB 0.052 29.686 29.700 -0.111 0.000 0.745 55 E HN 0.240 nan 8.360 nan 0.000 0.458 56 K N 0.013 120.394 120.400 -0.031 0.000 2.062 56 K HA -0.067 4.254 4.320 0.001 0.000 0.205 56 K C 2.027 178.684 176.600 0.096 0.000 1.051 56 K CA 1.066 57.387 56.287 0.056 0.000 0.941 56 K CB 0.165 32.709 32.500 0.073 0.000 0.719 56 K HN 0.020 nan 8.250 nan 0.000 0.440 57 V N 1.733 121.714 119.914 0.112 0.000 2.407 57 V HA -0.233 3.888 4.120 0.001 0.000 0.248 57 V C 2.211 178.380 176.094 0.125 0.000 1.055 57 V CA 1.469 63.898 62.300 0.215 0.000 1.049 57 V CB -0.369 31.754 31.823 0.501 0.000 0.662 57 V HN 0.315 nan 8.190 nan 0.000 0.455 58 L N -0.125 121.110 121.223 0.020 0.000 2.083 58 L HA -0.203 4.137 4.340 0.001 0.000 0.209 58 L C 2.570 179.390 176.870 -0.082 0.000 1.083 58 L CA 1.803 56.594 54.840 -0.082 0.000 0.752 58 L CB -0.570 41.406 42.059 -0.139 0.000 0.899 58 L HN 0.314 nan 8.230 nan 0.000 0.433 59 K N 0.621 121.006 120.400 -0.025 0.000 2.097 59 K HA -0.149 4.172 4.320 0.001 0.000 0.205 59 K C 2.133 178.803 176.600 0.116 0.000 1.050 59 K CA 1.015 57.301 56.287 -0.001 0.000 0.938 59 K CB -0.002 32.498 32.500 0.000 0.000 0.718 59 K HN 0.227 nan 8.250 nan 0.000 0.442 60 L N -0.041 121.289 121.223 0.178 0.000 2.017 60 L HA -0.214 4.126 4.340 0.001 0.000 0.208 60 L C 2.503 179.428 176.870 0.091 0.000 1.073 60 L CA 1.443 56.382 54.840 0.164 0.000 0.745 60 L CB -0.631 41.480 42.059 0.085 0.000 0.894 60 L HN 0.254 nan 8.230 nan 0.000 0.432 61 Y N 0.971 121.216 120.300 -0.091 0.000 2.163 61 Y HA -0.208 4.343 4.550 0.001 0.000 0.288 61 Y C 2.547 178.368 175.900 -0.132 0.000 1.136 61 Y CA 1.483 59.484 58.100 -0.165 0.000 1.147 61 Y CB -0.100 38.155 38.460 -0.342 0.000 0.987 61 Y HN -0.032 nan 8.280 nan 0.000 0.509 62 K N -0.428 119.809 120.400 -0.270 0.000 2.097 62 K HA -0.132 4.189 4.320 0.001 0.000 0.206 62 K C 2.230 178.855 176.600 0.042 0.000 1.049 62 K CA 1.501 57.617 56.287 -0.284 0.000 0.933 62 K CB -0.197 31.938 32.500 -0.609 0.000 0.717 62 K HN 0.208 nan 8.250 nan 0.000 0.442 63 S N 1.652 117.374 115.700 0.037 0.000 2.368 63 S HA -0.185 4.286 4.470 0.001 0.000 0.225 63 S C 1.994 176.640 174.600 0.077 0.000 1.030 63 S CA 1.816 60.085 58.200 0.114 0.000 0.999 63 S CB -0.224 63.095 63.200 0.198 0.000 0.844 63 S HN 0.426 nan 8.310 nan 0.000 0.459 64 M N 1.847 121.451 119.600 0.007 0.000 2.175 64 M HA -0.071 4.410 4.480 0.001 0.000 0.264 64 M C 2.124 178.401 176.300 -0.037 0.000 1.063 64 M CA 1.938 57.227 55.300 -0.018 0.000 1.119 64 M CB -1.491 31.082 32.600 -0.045 0.000 1.377 64 M HN 0.320 nan 8.290 nan 0.000 0.415 65 T N -0.638 113.851 114.554 -0.107 0.000 2.942 65 T HA 0.001 4.352 4.350 0.001 0.000 0.265 65 T C 1.758 176.463 174.700 0.009 0.000 1.062 65 T CA 0.851 62.912 62.100 -0.066 0.000 1.139 65 T CB -0.500 68.296 68.868 -0.119 0.000 0.883 65 T HN 0.340 nan 8.240 nan 0.000 0.468 66 L N 0.697 121.987 121.223 0.111 0.000 2.093 66 L HA 0.229 4.569 4.340 0.001 0.000 0.208 66 L C 2.233 179.098 176.870 -0.008 0.000 1.085 66 L CA 1.219 56.086 54.840 0.044 0.000 0.755 66 L CB -1.078 41.087 42.059 0.177 0.000 0.904 66 L HN 0.275 nan 8.230 nan 0.000 0.435 67 L N 0.012 121.240 121.223 0.009 0.000 2.012 67 L HA -0.253 4.088 4.340 0.001 0.000 0.210 67 L C 2.366 179.249 176.870 0.021 0.000 1.073 67 L CA 2.023 56.850 54.840 -0.023 0.000 0.748 67 L CB -1.153 40.913 42.059 0.012 0.000 0.891 67 L HN 0.497 nan 8.230 nan 0.000 0.431 68 N N -1.244 117.490 118.700 0.056 0.000 2.104 68 N HA -0.209 4.531 4.740 0.001 0.000 0.190 68 N C 1.592 177.146 175.510 0.073 0.000 1.024 68 N CA 2.062 55.185 53.050 0.121 0.000 0.853 68 N CB -0.016 38.520 38.487 0.080 0.000 1.008 68 N HN 0.471 nan 8.380 nan 0.000 0.424 69 T N 1.298 115.841 114.554 -0.019 0.000 2.746 69 T HA -0.148 4.203 4.350 0.001 0.000 0.267 69 T C 1.917 176.584 174.700 -0.055 0.000 1.039 69 T CA 1.308 63.367 62.100 -0.068 0.000 1.142 69 T CB -0.119 68.664 68.868 -0.142 0.000 0.866 69 T HN 0.320 nan 8.240 nan 0.000 0.444 70 M N 0.788 120.358 119.600 -0.050 0.000 2.156 70 M HA -0.107 4.374 4.480 0.001 0.000 0.264 70 M C 1.722 177.998 176.300 -0.040 0.000 1.067 70 M CA 1.651 56.913 55.300 -0.063 0.000 1.131 70 M CB -0.118 32.419 32.600 -0.105 0.000 1.368 70 M HN -0.011 nan 8.290 nan 0.000 0.416 71 D N 0.454 120.890 120.400 0.059 0.000 2.116 71 D HA -0.171 4.469 4.640 0.001 0.000 0.193 71 D C 2.029 178.415 176.300 0.143 0.000 0.998 71 D CA 1.441 55.544 54.000 0.173 0.000 0.836 71 D CB -0.261 40.640 40.800 0.169 0.000 0.951 71 D HN 0.409 nan 8.370 nan 0.000 0.449 72 R N -0.038 120.558 120.500 0.160 0.000 2.091 72 R HA -0.058 4.283 4.340 0.001 0.000 0.238 72 R C 2.573 178.887 176.300 0.022 0.000 1.136 72 R CA 0.814 56.991 56.100 0.129 0.000 0.959 72 R CB -0.285 30.044 30.300 0.047 0.000 0.856 72 R HN 0.250 nan 8.270 nan 0.000 0.437 73 I N 0.625 121.142 120.570 -0.088 0.000 2.202 73 I HA -0.271 3.899 4.170 0.001 0.000 0.242 73 I C 2.151 178.132 176.117 -0.228 0.000 1.091 73 I CA 1.253 62.425 61.300 -0.213 0.000 1.368 73 I CB -0.158 37.662 38.000 -0.299 0.000 1.058 73 I HN 0.129 nan 8.210 nan 0.000 0.410 74 L N -0.827 120.223 121.223 -0.289 0.000 2.093 74 L HA -0.240 4.100 4.340 0.001 0.000 0.208 74 L C 2.632 179.213 176.870 -0.481 0.000 1.085 74 L CA 1.306 55.852 54.840 -0.491 0.000 0.755 74 L CB -0.732 40.713 42.059 -1.024 0.000 0.904 74 L HN 0.249 nan 8.230 nan 0.000 0.435 75 Y N 1.374 121.431 120.300 -0.404 0.000 2.128 75 Y HA -0.347 4.204 4.550 0.001 0.000 0.284 75 Y C 2.659 178.516 175.900 -0.072 0.000 1.154 75 Y CA 2.144 60.184 58.100 -0.099 0.000 1.149 75 Y CB -0.060 38.440 38.460 0.068 0.000 0.976 75 Y HN 0.170 nan 8.280 nan 0.000 0.505 76 E N -0.278 119.949 120.200 0.046 0.000 2.118 76 E HA -0.219 4.131 4.350 0.001 0.000 0.195 76 E C 2.432 178.984 176.600 -0.079 0.000 0.992 76 E CA 1.642 58.031 56.400 -0.019 0.000 0.804 76 E CB -0.655 29.041 29.700 -0.008 0.000 0.741 76 E HN 0.365 nan 8.360 nan 0.000 0.458 77 S N -0.810 114.847 115.700 -0.070 0.000 2.383 77 S HA -0.177 4.294 4.470 0.001 0.000 0.227 77 S C 1.907 176.472 174.600 -0.057 0.000 1.026 77 S CA 1.332 59.554 58.200 0.037 0.000 0.981 77 S CB -0.315 63.020 63.200 0.225 0.000 0.818 77 S HN 0.342 nan 8.310 nan 0.000 0.472 78 Q N 1.052 120.756 119.800 -0.160 0.000 2.046 78 Q HA -0.057 4.284 4.340 0.001 0.000 0.200 78 Q C 2.189 178.076 176.000 -0.189 0.000 0.975 78 Q CA 1.200 56.892 55.803 -0.186 0.000 0.836 78 Q CB -0.345 28.245 28.738 -0.246 0.000 0.896 78 Q HN 0.446 nan 8.270 nan 0.000 0.428 79 R N 0.394 120.737 120.500 -0.262 0.000 2.170 79 R HA -0.140 4.201 4.340 0.001 0.000 0.242 79 R C 2.000 178.245 176.300 -0.092 0.000 1.145 79 R CA 1.215 57.199 56.100 -0.193 0.000 0.984 79 R CB -0.267 29.925 30.300 -0.180 0.000 0.869 79 R HN 0.519 nan 8.270 nan 0.000 0.455 80 Q N -0.898 118.865 119.800 -0.062 0.000 2.425 80 Q HA 0.108 4.449 4.340 0.001 0.000 0.204 80 Q C 0.721 176.712 176.000 -0.014 0.000 0.933 80 Q CA 0.562 56.353 55.803 -0.020 0.000 0.939 80 Q CB 0.664 29.410 28.738 0.013 0.000 1.044 80 Q HN 0.555 nan 8.270 nan 0.000 0.513 81 G N 1.337 110.117 108.800 -0.033 0.000 2.141 81 G HA2 -0.286 3.674 3.960 0.001 0.000 0.231 81 G HA3 -0.286 3.674 3.960 0.001 0.000 0.231 81 G C 0.754 175.639 174.900 -0.024 0.000 0.984 81 G CA 0.262 45.346 45.100 -0.027 0.000 0.660 81 G HN 0.276 nan 8.290 nan 0.000 0.525 82 R N -0.279 120.210 120.500 -0.018 0.000 2.127 82 R HA 0.299 4.639 4.340 0.001 0.000 0.217 82 R C 1.624 177.831 176.300 -0.155 0.000 1.074 82 R CA 1.421 57.520 56.100 -0.001 0.000 0.991 82 R CB 0.031 30.402 30.300 0.118 0.000 0.895 82 R HN 0.748 nan 8.270 nan 0.000 0.450 83 I N -3.018 117.413 120.570 -0.232 0.000 2.846 83 I HA 0.298 4.468 4.170 0.001 0.000 0.307 83 I C 1.009 177.053 176.117 -0.122 0.000 1.053 83 I CA -0.790 60.328 61.300 -0.303 0.000 1.050 83 I CB 2.196 39.934 38.000 -0.437 0.000 1.239 83 I HN -0.179 nan 8.210 nan 0.000 0.439 84 S N 2.310 117.976 115.700 -0.057 0.000 2.501 84 S HA 0.241 4.711 4.470 0.001 0.000 0.220 84 S C 0.009 174.689 174.600 0.133 0.000 0.997 84 S CA 0.157 58.370 58.200 0.022 0.000 0.919 84 S CB -0.253 62.960 63.200 0.022 0.000 0.778 84 S HN 0.722 nan 8.310 nan 0.000 0.523 85 F N -0.388 119.531 119.950 -0.051 0.000 2.725 85 F HA 0.632 5.160 4.527 0.001 0.000 0.309 85 F C -1.954 173.892 175.800 0.077 0.000 1.132 85 F CA -1.330 56.657 58.000 -0.020 0.000 0.957 85 F CB 0.891 39.866 39.000 -0.042 0.000 1.286 85 F HN 0.036 nan 8.300 nan 0.000 0.440 86 Y N 4.175 123.873 120.300 -1.004 0.000 2.624 86 Y HA 0.764 5.315 4.550 0.001 0.000 0.334 86 Y C -1.774 173.628 175.900 -0.830 0.000 1.155 86 Y CA -1.354 56.347 58.100 -0.666 0.000 1.046 86 Y CB 2.107 40.403 38.460 -0.273 0.000 1.316 86 Y HN 0.654 nan 8.280 nan 0.000 0.457 87 M N 4.189 123.088 119.600 -1.169 0.000 2.213 87 M HA 0.359 4.840 4.480 0.001 0.000 0.286 87 M C -0.601 175.224 176.300 -0.792 0.000 1.008 87 M CA -0.835 54.005 55.300 -0.766 0.000 0.937 87 M CB 2.246 34.507 32.600 -0.566 0.000 1.600 87 M HN 0.773 nan 8.290 nan 0.000 0.450 88 T N -1.618 112.655 114.554 -0.468 0.000 2.847 88 T HA 0.395 4.746 4.350 0.001 0.000 0.279 88 T C 0.448 174.914 174.700 -0.390 0.000 0.984 88 T CA -0.733 61.063 62.100 -0.508 0.000 0.988 88 T CB 0.906 69.180 68.868 -0.991 0.000 1.040 88 T HN 0.653 nan 8.240 nan 0.000 0.528 89 N N -0.218 118.267 118.700 -0.359 0.000 2.234 89 N HA 0.088 4.829 4.740 0.001 0.000 0.227 89 N C -0.855 174.627 175.510 -0.046 0.000 1.151 89 N CA -0.119 52.871 53.050 -0.100 0.000 0.865 89 N CB 0.137 38.661 38.487 0.062 0.000 1.066 89 N HN 0.552 nan 8.380 nan 0.000 0.515 90 Y N 1.107 121.405 120.300 -0.004 0.000 2.632 90 Y HA 0.194 4.744 4.550 0.001 0.000 0.329 90 Y C 1.855 177.729 175.900 -0.043 0.000 1.174 90 Y CA 0.470 58.575 58.100 0.009 0.000 1.469 90 Y CB -0.126 38.346 38.460 0.020 0.000 1.242 90 Y HN 0.304 nan 8.280 nan 0.000 0.540 91 G N 2.293 111.111 108.800 0.031 0.000 2.234 91 G HA2 -0.279 3.682 3.960 0.001 0.000 0.235 91 G HA3 -0.279 3.682 3.960 0.001 0.000 0.235 91 G C 0.743 175.540 174.900 -0.172 0.000 0.997 91 G CA 0.262 45.244 45.100 -0.197 0.000 0.623 91 G HN 0.612 nan 8.290 nan 0.000 0.514 92 E N 0.131 120.246 120.200 -0.141 0.000 2.538 92 E HA 0.260 4.611 4.350 0.001 0.000 0.207 92 E C 1.426 177.744 176.600 -0.470 0.000 1.002 92 E CA 0.131 56.415 56.400 -0.194 0.000 0.952 92 E CB 0.292 29.945 29.700 -0.080 0.000 1.031 92 E HN 0.522 nan 8.360 nan 0.000 0.476 93 E N 0.715 120.692 120.200 -0.371 0.000 2.204 93 E HA -0.105 4.246 4.350 0.001 0.000 0.194 93 E C 2.066 178.508 176.600 -0.264 0.000 0.989 93 E CA 1.129 57.280 56.400 -0.415 0.000 0.824 93 E CB -0.213 29.418 29.700 -0.115 0.000 0.756 93 E HN 0.319 nan 8.360 nan 0.000 0.477 94 G N 0.532 109.240 108.800 -0.152 0.000 2.421 94 G HA2 -0.265 3.696 3.960 0.001 0.000 0.217 94 G HA3 -0.265 3.696 3.960 0.001 0.000 0.217 94 G C 1.760 176.647 174.900 -0.021 0.000 1.143 94 G CA 1.350 46.408 45.100 -0.069 0.000 0.784 94 G HN 0.438 nan 8.290 nan 0.000 0.541 95 T N -1.544 113.005 114.554 -0.008 0.000 2.821 95 T HA -0.105 4.245 4.350 0.001 0.000 0.267 95 T C 1.950 176.688 174.700 0.064 0.000 1.046 95 T CA 1.576 63.757 62.100 0.136 0.000 1.139 95 T CB -0.658 68.378 68.868 0.279 0.000 0.871 95 T HN 0.583 nan 8.240 nan 0.000 0.454 96 H N 1.091 120.103 119.070 -0.096 0.000 2.299 96 H HA 0.059 4.616 4.556 0.001 0.000 0.302 96 H C 2.768 178.024 175.328 -0.120 0.000 1.078 96 H CA 1.269 57.215 56.048 -0.171 0.000 1.323 96 H CB -0.128 29.558 29.762 -0.127 0.000 1.381 96 H HN 0.391 nan 8.280 nan 0.000 0.498 97 V N -0.934 119.009 119.914 0.048 0.000 2.591 97 V HA 0.062 4.182 4.120 0.001 0.000 0.249 97 V C 2.384 178.396 176.094 -0.137 0.000 1.053 97 V CA 1.566 63.828 62.300 -0.063 0.000 1.068 97 V CB -1.019 30.812 31.823 0.014 0.000 0.689 97 V HN 0.433 nan 8.190 nan 0.000 0.462 98 G N 1.250 110.038 108.800 -0.021 0.000 2.418 98 G HA2 -0.270 3.690 3.960 0.001 0.000 0.217 98 G HA3 -0.270 3.690 3.960 0.001 0.000 0.217 98 G C 1.848 176.812 174.900 0.107 0.000 1.158 98 G CA 1.702 46.850 45.100 0.081 0.000 0.771 98 G HN 0.799 nan 8.290 nan 0.000 0.545 99 S N 1.077 116.799 115.700 0.036 0.000 2.371 99 S HA 0.247 4.717 4.470 0.001 0.000 0.224 99 S C 2.615 177.197 174.600 -0.030 0.000 1.029 99 S CA 1.318 59.520 58.200 0.004 0.000 0.978 99 S CB -0.457 62.650 63.200 -0.156 0.000 0.833 99 S HN 0.551 nan 8.310 nan 0.000 0.466 100 A N 2.009 124.785 122.820 -0.074 0.000 1.969 100 A HA 0.370 4.690 4.320 0.001 0.000 0.218 100 A C 2.430 179.884 177.584 -0.216 0.000 1.169 100 A CA 1.505 53.495 52.037 -0.080 0.000 0.635 100 A CB -1.320 17.648 19.000 -0.054 0.000 0.810 100 A HN 0.873 nan 8.150 nan 0.000 0.445 101 A N -0.610 121.945 122.820 -0.442 0.000 2.121 101 A HA 0.299 4.619 4.320 0.001 0.000 0.218 101 A C 2.110 179.802 177.584 0.179 0.000 1.154 101 A CA 1.539 53.416 52.037 -0.267 0.000 0.679 101 A CB -0.524 18.350 19.000 -0.210 0.000 0.795 101 A HN 0.996 nan 8.150 nan 0.000 0.458 102 A N -0.964 121.882 122.820 0.042 0.000 2.275 102 A HA 0.515 4.835 4.320 0.001 0.000 0.212 102 A C 0.737 178.274 177.584 -0.078 0.000 1.201 102 A CA -0.187 51.748 52.037 -0.170 0.000 0.843 102 A CB -0.160 18.543 19.000 -0.495 0.000 0.873 102 A HN 0.403 nan 8.150 nan 0.000 0.492 103 L N 0.347 121.569 121.223 -0.002 0.000 2.399 103 L HA 0.333 4.674 4.340 0.001 0.000 0.265 103 L C -0.591 176.309 176.870 0.051 0.000 1.089 103 L CA -1.062 53.785 54.840 0.012 0.000 0.802 103 L CB 0.623 42.705 42.059 0.038 0.000 1.180 103 L HN 0.058 nan 8.230 nan 0.000 0.454 104 D N 0.683 121.098 120.400 0.025 0.000 2.341 104 D HA 0.044 4.684 4.640 0.001 0.000 0.245 104 D C 0.913 177.242 176.300 0.048 0.000 1.106 104 D CA -0.157 53.863 54.000 0.033 0.000 0.905 104 D CB 0.695 41.494 40.800 -0.002 0.000 1.202 104 D HN 0.367 nan 8.370 nan 0.000 0.426 105 N N 0.142 118.883 118.700 0.068 0.000 2.132 105 N HA -0.147 4.594 4.740 0.001 0.000 0.191 105 N C 1.344 176.883 175.510 0.049 0.000 1.015 105 N CA 1.381 54.488 53.050 0.094 0.000 0.864 105 N CB -0.163 38.380 38.487 0.093 0.000 1.006 105 N HN 0.543 nan 8.380 nan 0.000 0.430 106 T N -2.437 112.063 114.554 -0.090 0.000 3.122 106 T HA 0.123 4.474 4.350 0.001 0.000 0.250 106 T C 0.124 174.601 174.700 -0.372 0.000 1.067 106 T CA -0.479 61.366 62.100 -0.425 0.000 0.966 106 T CB 0.122 68.758 68.868 -0.386 0.000 1.002 106 T HN -0.147 nan 8.240 nan 0.000 0.542 107 D N 1.991 122.312 120.400 -0.131 0.000 2.424 107 D HA 0.229 4.869 4.640 0.001 0.000 0.244 107 D C -0.139 176.151 176.300 -0.017 0.000 1.134 107 D CA -0.379 53.581 54.000 -0.067 0.000 0.881 107 D CB 0.951 41.739 40.800 -0.019 0.000 1.191 107 D HN 0.200 nan 8.370 nan 0.000 0.445 108 L N 3.215 124.442 121.223 0.007 0.000 2.331 108 L HA 0.207 4.548 4.340 0.001 0.000 0.278 108 L C -0.790 176.110 176.870 0.049 0.000 1.106 108 L CA -0.202 54.666 54.840 0.048 0.000 0.824 108 L CB 1.195 43.300 42.059 0.077 0.000 1.142 108 L HN 0.080 nan 8.230 nan 0.000 0.443 109 V N 6.007 125.893 119.914 -0.046 0.000 2.459 109 V HA 0.443 4.563 4.120 0.001 0.000 0.295 109 V C -0.451 175.428 176.094 -0.359 0.000 1.029 109 V CA -0.403 61.848 62.300 -0.081 0.000 0.874 109 V CB 1.282 33.062 31.823 -0.072 0.000 0.985 109 V HN 0.505 nan 8.190 nan 0.000 0.438 110 F N 2.429 122.281 119.950 -0.163 0.000 2.469 110 F HA 0.853 5.380 4.527 0.001 0.000 0.332 110 F C 0.777 176.522 175.800 -0.091 0.000 1.103 110 F CA -0.207 57.689 58.000 -0.172 0.000 0.979 110 F CB 2.221 41.191 39.000 -0.051 0.000 1.137 110 F HN 0.634 nan 8.300 nan 0.000 0.463 111 G N 1.189 109.984 108.800 -0.009 0.000 3.086 111 G HA2 0.422 4.382 3.960 0.001 0.000 0.282 111 G HA3 0.422 4.382 3.960 0.001 0.000 0.282 111 G C -0.567 174.358 174.900 0.042 0.000 1.343 111 G CA -0.332 44.797 45.100 0.048 0.000 0.895 111 G HN 0.561 nan 8.290 nan 0.000 0.557 112 Q N -2.489 117.284 119.800 -0.045 0.000 2.644 112 Q HA 0.247 4.587 4.340 0.001 0.000 0.220 112 Q C 0.980 176.815 176.000 -0.276 0.000 0.866 112 Q CA 1.197 56.882 55.803 -0.197 0.000 0.915 112 Q CB 0.424 28.954 28.738 -0.346 0.000 1.191 112 Q HN 0.931 nan 8.270 nan 0.000 0.641 113 Y N -3.612 116.679 120.300 -0.015 0.000 3.221 113 Y HA 0.298 4.849 4.550 0.001 0.000 0.361 113 Y C -0.009 175.850 175.900 -0.067 0.000 0.952 113 Y CA -0.359 57.690 58.100 -0.085 0.000 0.931 113 Y CB -0.600 37.762 38.460 -0.163 0.000 1.323 113 Y HN 0.009 nan 8.280 nan 0.000 0.478 114 R N 1.504 122.013 120.500 0.015 0.000 3.135 114 R HA 0.418 4.758 4.340 0.001 0.000 0.343 114 R C -0.801 175.411 176.300 -0.148 0.000 1.227 114 R CA 0.149 56.294 56.100 0.075 0.000 1.227 114 R CB 0.205 30.605 30.300 0.166 0.000 1.436 114 R HN 0.343 nan 8.270 nan 0.000 0.595 115 E N -0.912 119.072 120.200 -0.360 0.000 3.029 115 E HA 0.179 4.529 4.350 0.001 0.000 0.196 115 E C 0.593 176.840 176.600 -0.588 0.000 0.973 115 E CA -0.009 55.832 56.400 -0.932 0.000 1.242 115 E CB 1.341 30.595 29.700 -0.743 0.000 1.056 115 E HN 0.345 nan 8.360 nan 0.000 0.469 116 A N 0.593 123.267 122.820 -0.244 0.000 2.070 116 A HA -0.031 4.290 4.320 0.001 0.000 0.220 116 A C 2.174 179.762 177.584 0.007 0.000 1.159 116 A CA 1.592 53.621 52.037 -0.014 0.000 0.656 116 A CB -0.718 18.341 19.000 0.099 0.000 0.800 116 A HN 0.366 nan 8.150 nan 0.000 0.453 117 G N -0.646 108.231 108.800 0.129 0.000 2.470 117 G HA2 -0.056 3.904 3.960 0.001 0.000 0.220 117 G HA3 -0.056 3.904 3.960 0.001 0.000 0.220 117 G C 1.399 176.391 174.900 0.154 0.000 1.121 117 G CA 1.108 46.361 45.100 0.255 0.000 0.766 117 G HN 0.315 nan 8.290 nan 0.000 0.553 118 V N 0.663 120.578 119.914 0.001 0.000 2.307 118 V HA -0.092 4.028 4.120 0.001 0.000 0.245 118 V C 2.852 178.996 176.094 0.082 0.000 1.045 118 V CA 1.267 63.604 62.300 0.062 0.000 1.024 118 V CB -0.385 31.460 31.823 0.037 0.000 0.651 118 V HN 0.344 nan 8.190 nan 0.000 0.449 119 L N -1.157 119.990 121.223 -0.127 0.000 2.046 119 L HA -0.234 4.107 4.340 0.001 0.000 0.208 119 L C 2.511 179.443 176.870 0.104 0.000 1.077 119 L CA 1.867 56.568 54.840 -0.232 0.000 0.747 119 L CB -0.418 41.246 42.059 -0.657 0.000 0.896 119 L HN 0.372 nan 8.230 nan 0.000 0.432 120 M N -1.095 118.678 119.600 0.288 0.000 2.108 120 M HA -0.294 4.186 4.480 0.001 0.000 0.261 120 M C 2.150 178.578 176.300 0.212 0.000 1.066 120 M CA 1.868 57.360 55.300 0.319 0.000 1.107 120 M CB -0.581 32.158 32.600 0.232 0.000 1.356 120 M HN 0.188 nan 8.290 nan 0.000 0.406 121 Y N 0.408 120.773 120.300 0.107 0.000 2.224 121 Y HA -0.108 4.442 4.550 0.001 0.000 0.289 121 Y C 1.633 177.584 175.900 0.085 0.000 1.146 121 Y CA 1.736 59.890 58.100 0.090 0.000 1.182 121 Y CB -0.073 38.441 38.460 0.090 0.000 0.983 121 Y HN 0.191 nan 8.280 nan 0.000 0.524 122 R N 0.779 121.365 120.500 0.142 0.000 2.325 122 R HA -0.031 4.310 4.340 0.001 0.000 0.214 122 R C -0.467 175.854 176.300 0.035 0.000 0.961 122 R CA 0.859 57.007 56.100 0.079 0.000 1.086 122 R CB -0.237 30.140 30.300 0.127 0.000 1.037 122 R HN 0.352 nan 8.270 nan 0.000 0.493 123 D N -0.809 119.608 120.400 0.028 0.000 2.947 123 D HA -0.235 4.406 4.640 0.001 0.000 0.224 123 D C -0.732 175.595 176.300 0.046 0.000 1.132 123 D CA 0.833 54.849 54.000 0.026 0.000 0.801 123 D CB -1.577 39.212 40.800 -0.019 0.000 1.097 123 D HN 0.272 nan 8.370 nan 0.000 0.431 124 Y N 1.087 121.310 120.300 -0.129 0.000 2.620 124 Y HA 0.283 4.834 4.550 0.001 0.000 0.330 124 Y C -1.847 173.913 175.900 -0.233 0.000 1.186 124 Y CA -1.418 56.503 58.100 -0.299 0.000 1.467 124 Y CB 0.531 38.610 38.460 -0.634 0.000 1.262 124 Y HN -0.119 nan 8.280 nan 0.000 0.550 125 P HA 0.065 nan 4.420 nan 0.000 0.271 125 P C 0.689 177.836 177.300 -0.254 0.000 1.216 125 P CA 0.108 63.005 63.100 -0.337 0.000 0.771 125 P CB 0.745 32.236 31.700 -0.347 0.000 0.864 126 L N 1.773 123.014 121.223 0.031 0.000 2.089 126 L HA -0.254 4.086 4.340 0.001 0.000 0.213 126 L C 2.280 179.191 176.870 0.068 0.000 1.079 126 L CA 1.768 56.709 54.840 0.170 0.000 0.758 126 L CB -0.677 41.451 42.059 0.114 0.000 0.891 126 L HN 0.543 nan 8.230 nan 0.000 0.433 127 E N 0.574 120.745 120.200 -0.049 0.000 2.160 127 E HA -0.228 4.122 4.350 0.001 0.000 0.195 127 E C 2.225 178.767 176.600 -0.097 0.000 0.991 127 E CA 1.098 57.458 56.400 -0.066 0.000 0.810 127 E CB 0.031 29.672 29.700 -0.098 0.000 0.742 127 E HN 0.540 nan 8.360 nan 0.000 0.466 128 L N -0.551 120.502 121.223 -0.283 0.000 2.249 128 L HA -0.008 4.332 4.340 0.001 0.000 0.207 128 L C 2.116 178.913 176.870 -0.121 0.000 1.090 128 L CA 0.136 54.765 54.840 -0.352 0.000 0.802 128 L CB -0.278 41.280 42.059 -0.834 0.000 0.947 128 L HN 0.124 nan 8.230 nan 0.000 0.453 129 F N 0.129 120.010 119.950 -0.114 0.000 2.102 129 F HA -0.227 4.301 4.527 0.001 0.000 0.298 129 F C 2.577 178.516 175.800 0.231 0.000 1.105 129 F CA 1.660 59.679 58.000 0.032 0.000 1.239 129 F CB -0.428 38.538 39.000 -0.057 0.000 0.991 129 F HN -0.030 nan 8.300 nan 0.000 0.474 130 M N -0.913 118.903 119.600 0.360 0.000 2.254 130 M HA -0.085 4.395 4.480 0.001 0.000 0.265 130 M C 2.328 178.827 176.300 0.332 0.000 1.066 130 M CA 1.270 56.783 55.300 0.356 0.000 1.123 130 M CB -0.290 32.465 32.600 0.257 0.000 1.388 130 M HN 0.143 nan 8.290 nan 0.000 0.425 131 A N -0.417 122.521 122.820 0.196 0.000 1.933 131 A HA -0.210 4.110 4.320 0.001 0.000 0.218 131 A C 2.083 179.794 177.584 0.212 0.000 1.175 131 A CA 1.491 53.619 52.037 0.152 0.000 0.628 131 A CB -0.653 18.387 19.000 0.065 0.000 0.814 131 A HN 0.477 nan 8.150 nan 0.000 0.444 132 Q N -0.297 119.674 119.800 0.285 0.000 2.083 132 Q HA -0.136 4.205 4.340 0.001 0.000 0.198 132 Q C 2.189 178.343 176.000 0.258 0.000 0.969 132 Q CA 1.903 57.885 55.803 0.297 0.000 0.838 132 Q CB -0.582 28.435 28.738 0.464 0.000 0.900 132 Q HN 0.659 nan 8.270 nan 0.000 0.436 133 C N -0.042 119.452 119.300 0.323 0.000 2.435 133 C HA -0.102 4.358 4.460 0.001 0.000 0.279 133 C C 2.305 177.277 174.990 -0.029 0.000 1.321 133 C CA 0.322 59.445 59.018 0.175 0.000 1.752 133 C CB -1.262 26.607 27.740 0.215 0.000 1.959 133 C HN 0.493 nan 8.230 nan 0.000 0.500 134 Y N 0.439 120.779 120.300 0.066 0.000 2.523 134 Y HA 0.218 4.769 4.550 0.001 0.000 0.279 134 Y C 2.053 177.939 175.900 -0.023 0.000 1.139 134 Y CA 0.952 59.044 58.100 -0.013 0.000 1.296 134 Y CB -0.461 37.954 38.460 -0.075 0.000 1.045 134 Y HN 0.377 nan 8.280 nan 0.000 0.538 135 G N 1.569 110.441 108.800 0.121 0.000 2.273 135 G HA2 -0.359 3.602 3.960 0.001 0.000 0.280 135 G HA3 -0.359 3.602 3.960 0.001 0.000 0.280 135 G C -0.119 174.805 174.900 0.040 0.000 1.047 135 G CA 0.418 45.559 45.100 0.069 0.000 0.869 135 G HN 0.533 nan 8.290 nan 0.000 0.502 136 N N -0.556 118.178 118.700 0.057 0.000 2.476 136 N HA 0.554 5.294 4.740 0.001 0.000 0.287 136 N C 1.806 177.314 175.510 -0.003 0.000 1.262 136 N CA -0.656 52.389 53.050 -0.008 0.000 0.980 136 N CB 0.214 38.679 38.487 -0.036 0.000 1.163 136 N HN 0.573 nan 8.380 nan 0.000 0.592 137 I N -3.608 116.948 120.570 -0.023 0.000 2.700 137 I HA -0.056 4.115 4.170 0.001 0.000 0.261 137 I C 0.908 177.027 176.117 0.003 0.000 1.219 137 I CA 0.954 62.252 61.300 -0.002 0.000 1.463 137 I CB -0.377 37.619 38.000 -0.007 0.000 1.092 137 I HN 0.296 nan 8.210 nan 0.000 0.452 138 S N -0.037 115.659 115.700 -0.007 0.000 2.562 138 S HA -0.016 4.455 4.470 0.001 0.000 0.221 138 S C 0.568 175.174 174.600 0.011 0.000 0.975 138 S CA 0.097 58.291 58.200 -0.009 0.000 0.918 138 S CB -0.620 62.561 63.200 -0.031 0.000 0.772 138 S HN 0.537 nan 8.310 nan 0.000 0.531 139 D N 1.295 121.717 120.400 0.036 0.000 2.343 139 D HA 0.136 4.777 4.640 0.001 0.000 0.255 139 D C 0.890 177.228 176.300 0.063 0.000 1.187 139 D CA -0.039 54.002 54.000 0.068 0.000 0.875 139 D CB 0.492 41.346 40.800 0.090 0.000 1.136 139 D HN 0.072 nan 8.370 nan 0.000 0.469 140 L N 3.103 124.368 121.223 0.070 0.000 2.465 140 L HA 0.101 4.442 4.340 0.001 0.000 0.224 140 L C 2.163 179.075 176.870 0.070 0.000 1.145 140 L CA 0.629 55.507 54.840 0.062 0.000 0.834 140 L CB -0.035 42.059 42.059 0.058 0.000 0.944 140 L HN 0.558 nan 8.230 nan 0.000 0.451 141 G N -0.487 108.366 108.800 0.088 0.000 2.848 141 G HA2 -0.087 3.874 3.960 0.001 0.000 0.208 141 G HA3 -0.087 3.874 3.960 0.001 0.000 0.208 141 G C 0.873 175.811 174.900 0.065 0.000 1.152 141 G CA -0.175 44.974 45.100 0.081 0.000 0.789 141 G HN 0.405 nan 8.290 nan 0.000 0.531 142 K N -1.536 118.902 120.400 0.064 0.000 3.160 142 K HA -0.216 4.104 4.320 0.001 0.000 0.280 142 K C 1.338 177.975 176.600 0.061 0.000 1.154 142 K CA 0.366 56.689 56.287 0.060 0.000 0.822 142 K CB -1.813 30.720 32.500 0.055 0.000 1.239 142 K HN 1.094 nan 8.250 nan 0.000 0.489 143 G N 0.052 108.889 108.800 0.062 0.000 2.155 143 G HA2 -0.382 3.578 3.960 0.001 0.000 0.257 143 G HA3 -0.382 3.578 3.960 0.001 0.000 0.257 143 G C 0.735 175.657 174.900 0.038 0.000 0.983 143 G CA 0.819 45.954 45.100 0.058 0.000 0.676 143 G HN 0.477 nan 8.290 nan 0.000 0.528 144 R N -0.552 119.963 120.500 0.024 0.000 2.161 144 R HA 0.151 4.492 4.340 0.001 0.000 0.213 144 R C 1.410 177.685 176.300 -0.042 0.000 1.055 144 R CA 0.786 56.882 56.100 -0.006 0.000 0.996 144 R CB 0.080 30.376 30.300 -0.007 0.000 0.901 144 R HN 0.516 nan 8.270 nan 0.000 0.456 145 Q N 0.810 120.581 119.800 -0.048 0.000 2.215 145 Q HA 0.272 4.613 4.340 0.001 0.000 0.256 145 Q C -0.138 175.736 176.000 -0.210 0.000 0.972 145 Q CA -0.630 55.084 55.803 -0.149 0.000 0.889 145 Q CB 1.970 30.642 28.738 -0.111 0.000 1.281 145 Q HN 0.102 nan 8.270 nan 0.000 0.456 146 M N -0.326 119.022 119.600 -0.419 0.000 2.232 146 M HA 0.323 4.803 4.480 0.001 0.000 0.321 146 M C -2.349 173.837 176.300 -0.191 0.000 1.101 146 M CA -1.366 53.727 55.300 -0.344 0.000 1.181 146 M CB -0.448 31.859 32.600 -0.488 0.000 1.432 146 M HN 0.122 nan 8.290 nan 0.000 0.457 147 P HA -0.029 nan 4.420 nan 0.000 0.267 147 P C 0.377 177.797 177.300 0.200 0.000 1.201 147 P CA 0.703 63.898 63.100 0.158 0.000 0.775 147 P CB 0.383 32.237 31.700 0.257 0.000 0.854 148 V N -1.023 118.819 119.914 -0.121 0.000 2.612 148 V HA -0.266 3.855 4.120 0.001 0.000 0.144 148 V C -0.269 175.444 176.094 -0.636 0.000 0.487 148 V CA 1.614 63.512 62.300 -0.671 0.000 1.265 148 V CB -3.177 28.461 31.823 -0.308 0.000 1.456 148 V HN 0.656 nan 8.190 nan 0.000 1.046 149 H N 0.761 119.574 119.070 -0.428 0.000 2.588 149 H HA 0.655 5.211 4.556 0.001 0.000 0.223 149 H C 0.037 175.335 175.328 -0.050 0.000 1.804 149 H CA -0.365 55.588 56.048 -0.158 0.000 1.269 149 H CB -0.356 29.374 29.762 -0.053 0.000 1.670 149 H HN 0.683 nan 8.280 nan 0.000 0.539 150 Y N 0.096 120.512 120.300 0.193 0.000 2.300 150 Y HA 0.523 5.073 4.550 0.001 0.000 0.328 150 Y C 1.300 177.265 175.900 0.107 0.000 1.270 150 Y CA -0.602 57.551 58.100 0.089 0.000 1.352 150 Y CB 1.186 39.596 38.460 -0.083 0.000 1.286 150 Y HN 0.499 nan 8.280 nan 0.000 0.536 151 G N -0.661 108.248 108.800 0.182 0.000 2.703 151 G HA2 0.478 4.438 3.960 0.001 0.000 0.294 151 G HA3 0.478 4.438 3.960 0.001 0.000 0.294 151 G C -2.215 172.687 174.900 0.003 0.000 1.451 151 G CA -0.716 44.484 45.100 0.165 0.000 0.869 151 G HN 0.829 nan 8.290 nan 0.000 0.516 152 C N 2.620 121.920 119.300 0.001 0.000 2.727 152 C HA 0.571 5.031 4.460 0.001 0.000 0.369 152 C C 1.229 176.194 174.990 -0.041 0.000 1.067 152 C CA -0.724 58.272 59.018 -0.037 0.000 1.273 152 C CB 0.836 28.476 27.740 -0.166 0.000 1.778 152 C HN 1.029 nan 8.230 nan 0.000 0.467 153 K N 2.743 123.113 120.400 -0.048 0.000 2.103 153 K HA -0.135 4.185 4.320 0.001 0.000 0.204 153 K C 1.789 178.248 176.600 -0.236 0.000 1.052 153 K CA 2.142 58.363 56.287 -0.109 0.000 0.945 153 K CB -0.015 32.449 32.500 -0.060 0.000 0.722 153 K HN 0.887 nan 8.250 nan 0.000 0.443 154 E N 0.593 120.696 120.200 -0.161 0.000 2.153 154 E HA -0.185 4.166 4.350 0.001 0.000 0.194 154 E C 1.149 177.584 176.600 -0.276 0.000 0.988 154 E CA 1.079 57.367 56.400 -0.187 0.000 0.811 154 E CB 0.169 29.831 29.700 -0.064 0.000 0.746 154 E HN 0.246 nan 8.360 nan 0.000 0.466 155 R N -0.538 119.856 120.500 -0.176 0.000 2.466 155 R HA 0.143 4.484 4.340 0.001 0.000 0.279 155 R C -0.387 175.934 176.300 0.035 0.000 0.976 155 R CA 0.131 56.208 56.100 -0.038 0.000 1.081 155 R CB 0.230 30.543 30.300 0.021 0.000 1.215 155 R HN 0.258 nan 8.270 nan 0.000 0.546 156 H N -0.903 118.196 119.070 0.049 0.000 2.826 156 H HA -0.226 4.331 4.556 0.001 0.000 0.306 156 H C -1.045 174.296 175.328 0.022 0.000 1.235 156 H CA 0.842 56.901 56.048 0.019 0.000 1.150 156 H CB -1.856 27.921 29.762 0.024 0.000 1.409 156 H HN 0.224 nan 8.280 nan 0.000 0.420 157 F N 0.830 120.718 119.950 -0.103 0.000 2.434 157 F HA 0.416 4.943 4.527 0.001 0.000 0.355 157 F C -0.113 175.568 175.800 -0.199 0.000 1.115 157 F CA -0.735 57.180 58.000 -0.142 0.000 1.010 157 F CB 0.846 39.745 39.000 -0.168 0.000 1.234 157 F HN -0.105 nan 8.300 nan 0.000 0.439 158 V N 4.614 124.232 119.914 -0.493 0.000 2.637 158 V HA 0.075 4.195 4.120 0.001 0.000 0.296 158 V C 0.603 176.572 176.094 -0.208 0.000 1.046 158 V CA -0.264 61.781 62.300 -0.426 0.000 1.066 158 V CB 0.969 32.237 31.823 -0.924 0.000 0.968 158 V HN 0.775 nan 8.190 nan 0.000 0.483 159 T N 6.687 121.218 114.554 -0.039 0.000 2.849 159 T HA 0.041 4.392 4.350 0.001 0.000 0.289 159 T C 0.314 175.050 174.700 0.059 0.000 1.010 159 T CA -0.059 62.083 62.100 0.071 0.000 1.161 159 T CB -0.235 68.677 68.868 0.073 0.000 0.989 159 T HN 0.271 nan 8.240 nan 0.000 0.523 160 I N 3.607 124.245 120.570 0.114 0.000 2.692 160 I HA 0.151 4.321 4.170 0.001 0.000 0.284 160 I C 1.068 177.237 176.117 0.088 0.000 1.159 160 I CA 0.258 61.594 61.300 0.061 0.000 1.423 160 I CB 0.427 38.434 38.000 0.012 0.000 1.380 160 I HN 0.807 nan 8.210 nan 0.000 0.580 161 S N 3.012 118.763 115.700 0.085 0.000 2.570 161 S HA 0.448 4.919 4.470 0.001 0.000 0.286 161 S C 0.589 175.278 174.600 0.148 0.000 1.099 161 S CA -0.634 57.664 58.200 0.164 0.000 0.913 161 S CB 1.824 65.096 63.200 0.120 0.000 1.085 161 S HN 0.494 nan 8.310 nan 0.000 0.480 162 S N 1.014 116.855 115.700 0.235 0.000 2.383 162 S HA 0.100 4.570 4.470 0.001 0.000 0.227 162 S C -1.887 172.802 174.600 0.149 0.000 1.026 162 S CA 0.495 58.828 58.200 0.221 0.000 0.981 162 S CB -1.606 61.715 63.200 0.202 0.000 0.818 162 S HN 0.672 nan 8.310 nan 0.000 0.472 163 P HA 0.133 nan 4.420 nan 0.000 0.262 163 P C -0.584 176.757 177.300 0.067 0.000 1.199 163 P CA 0.209 63.349 63.100 0.066 0.000 0.763 163 P CB 0.205 31.927 31.700 0.036 0.000 0.790 164 L N 2.691 123.955 121.223 0.068 0.000 2.426 164 L HA 0.252 4.593 4.340 0.001 0.000 0.271 164 L C 1.385 178.256 176.870 0.002 0.000 1.169 164 L CA 0.319 55.196 54.840 0.061 0.000 0.836 164 L CB 0.006 42.111 42.059 0.076 0.000 1.112 164 L HN 0.624 nan 8.230 nan 0.000 0.465 165 A N 0.901 123.713 122.820 -0.013 0.000 3.661 165 A HA -0.268 4.053 4.320 0.001 0.000 0.269 165 A C 1.657 179.178 177.584 -0.104 0.000 1.056 165 A CA 1.587 53.567 52.037 -0.095 0.000 1.159 165 A CB -2.371 16.527 19.000 -0.171 0.000 1.105 165 A HN 0.914 nan 8.150 nan 0.000 0.907 166 T N -0.811 113.711 114.554 -0.052 0.000 2.929 166 T HA -0.155 4.196 4.350 0.001 0.000 0.271 166 T C 1.702 176.362 174.700 -0.067 0.000 1.085 166 T CA 1.606 63.670 62.100 -0.061 0.000 1.125 166 T CB -0.393 68.462 68.868 -0.022 0.000 0.874 166 T HN 1.080 nan 8.240 nan 0.000 0.494 167 Q N 1.294 121.078 119.800 -0.026 0.000 2.435 167 Q HA 0.098 4.438 4.340 0.001 0.000 0.207 167 Q C 2.051 177.945 176.000 -0.177 0.000 0.956 167 Q CA 0.583 56.367 55.803 -0.032 0.000 0.917 167 Q CB -0.748 28.089 28.738 0.164 0.000 0.997 167 Q HN 0.593 nan 8.270 nan 0.000 0.497 168 I N 2.287 122.771 120.570 -0.144 0.000 2.133 168 I HA -0.154 4.016 4.170 0.001 0.000 0.238 168 I C -0.400 175.630 176.117 -0.145 0.000 1.074 168 I CA 1.230 62.453 61.300 -0.129 0.000 1.342 168 I CB -1.543 36.286 38.000 -0.285 0.000 1.053 168 I HN 0.138 nan 8.210 nan 0.000 0.404 169 P HA -0.142 nan 4.420 nan 0.000 0.221 169 P C 1.365 178.518 177.300 -0.246 0.000 1.150 169 P CA 1.384 64.332 63.100 -0.255 0.000 0.800 169 P CB -0.070 31.409 31.700 -0.368 0.000 0.787 170 Q N 0.095 119.728 119.800 -0.278 0.000 2.084 170 Q HA -0.106 4.235 4.340 0.001 0.000 0.202 170 Q C 2.424 178.064 176.000 -0.599 0.000 0.978 170 Q CA 1.778 57.388 55.803 -0.322 0.000 0.844 170 Q CB -0.754 27.838 28.738 -0.243 0.000 0.898 170 Q HN 0.189 nan 8.270 nan 0.000 0.426 171 A N 0.427 122.668 122.820 -0.965 0.000 1.940 171 A HA -0.152 4.169 4.320 0.001 0.000 0.219 171 A C 2.339 179.697 177.584 -0.377 0.000 1.176 171 A CA 1.394 52.793 52.037 -1.064 0.000 0.631 171 A CB -0.698 17.817 19.000 -0.809 0.000 0.814 171 A HN 0.219 nan 8.150 nan 0.000 0.446 172 V N -0.118 119.672 119.914 -0.207 0.000 2.343 172 V HA -0.183 3.937 4.120 0.001 0.000 0.247 172 V C 2.809 178.912 176.094 0.014 0.000 1.051 172 V CA 1.938 64.210 62.300 -0.047 0.000 1.036 172 V CB -1.466 30.393 31.823 0.060 0.000 0.654 172 V HN 0.610 nan 8.190 nan 0.000 0.451 173 G N -0.380 108.410 108.800 -0.018 0.000 2.422 173 G HA2 -0.196 3.764 3.960 0.001 0.000 0.218 173 G HA3 -0.196 3.764 3.960 0.001 0.000 0.218 173 G C 1.742 176.705 174.900 0.106 0.000 1.146 173 G CA 0.999 46.136 45.100 0.060 0.000 0.769 173 G HN 0.611 nan 8.290 nan 0.000 0.547 174 A N 0.998 123.853 122.820 0.059 0.000 1.969 174 A HA 0.339 4.659 4.320 0.001 0.000 0.218 174 A C 2.755 180.401 177.584 0.102 0.000 1.169 174 A CA 2.033 54.149 52.037 0.132 0.000 0.635 174 A CB -0.579 18.586 19.000 0.275 0.000 0.810 174 A HN 0.710 nan 8.150 nan 0.000 0.445 175 A N -1.657 121.199 122.820 0.059 0.000 1.930 175 A HA -0.060 4.260 4.320 0.001 0.000 0.217 175 A C 2.092 179.708 177.584 0.053 0.000 1.175 175 A CA 1.473 53.530 52.037 0.033 0.000 0.627 175 A CB -0.734 18.253 19.000 -0.021 0.000 0.815 175 A HN 0.664 nan 8.150 nan 0.000 0.443 176 Y N 0.639 120.942 120.300 0.005 0.000 2.181 176 Y HA -0.107 4.443 4.550 0.001 0.000 0.288 176 Y C 2.619 178.530 175.900 0.019 0.000 1.146 176 Y CA 1.276 59.385 58.100 0.016 0.000 1.164 176 Y CB -0.348 38.130 38.460 0.031 0.000 0.982 176 Y HN 0.312 nan 8.280 nan 0.000 0.515 177 A N 0.137 123.025 122.820 0.113 0.000 1.930 177 A HA -0.075 4.246 4.320 0.001 0.000 0.217 177 A C 2.380 179.950 177.584 -0.023 0.000 1.175 177 A CA 1.631 53.700 52.037 0.055 0.000 0.627 177 A CB -1.379 17.685 19.000 0.107 0.000 0.815 177 A HN 0.561 nan 8.150 nan 0.000 0.443 178 A N 0.026 122.838 122.820 -0.014 0.000 1.930 178 A HA -0.148 4.173 4.320 0.001 0.000 0.217 178 A C 2.108 179.647 177.584 -0.076 0.000 1.175 178 A CA 1.963 53.982 52.037 -0.030 0.000 0.627 178 A CB -0.446 18.546 19.000 -0.013 0.000 0.815 178 A HN 0.586 nan 8.150 nan 0.000 0.443 179 K N -0.318 120.003 120.400 -0.130 0.000 2.032 179 K HA -0.172 4.149 4.320 0.001 0.000 0.209 179 K C 2.239 178.727 176.600 -0.185 0.000 1.048 179 K CA 1.463 57.648 56.287 -0.170 0.000 0.927 179 K CB -0.236 32.115 32.500 -0.248 0.000 0.712 179 K HN 0.394 nan 8.250 nan 0.000 0.441 180 R N -0.147 120.202 120.500 -0.252 0.000 2.105 180 R HA -0.100 4.240 4.340 0.001 0.000 0.239 180 R C 2.160 178.406 176.300 -0.090 0.000 1.135 180 R CA 1.285 57.277 56.100 -0.181 0.000 0.967 180 R CB -0.328 29.873 30.300 -0.164 0.000 0.861 180 R HN 0.285 nan 8.270 nan 0.000 0.442 181 A N 0.826 123.606 122.820 -0.067 0.000 2.235 181 A HA -0.041 4.280 4.320 0.001 0.000 0.208 181 A C 0.126 177.690 177.584 -0.034 0.000 1.172 181 A CA 0.333 52.350 52.037 -0.034 0.000 0.786 181 A CB -0.498 18.493 19.000 -0.016 0.000 0.804 181 A HN 0.570 nan 8.150 nan 0.000 0.479 182 N N -2.266 116.405 118.700 -0.049 0.000 2.740 182 N HA -0.245 4.495 4.740 0.001 0.000 0.248 182 N C 0.802 176.292 175.510 -0.033 0.000 1.062 182 N CA 0.297 53.323 53.050 -0.041 0.000 0.704 182 N CB -1.007 37.462 38.487 -0.030 0.000 0.968 182 N HN 0.614 nan 8.380 nan 0.000 0.547 183 A N 0.775 123.573 122.820 -0.036 0.000 1.969 183 A HA -0.089 4.231 4.320 0.001 0.000 0.218 183 A C 1.194 178.758 177.584 -0.032 0.000 1.169 183 A CA 1.210 53.228 52.037 -0.030 0.000 0.635 183 A CB 0.027 19.009 19.000 -0.030 0.000 0.810 183 A HN 0.582 nan 8.150 nan 0.000 0.445 184 N N -1.093 117.587 118.700 -0.035 0.000 2.727 184 N HA -0.180 4.561 4.740 0.001 0.000 0.249 184 N C -0.020 175.466 175.510 -0.040 0.000 1.048 184 N CA 1.570 54.600 53.050 -0.034 0.000 0.714 184 N CB -1.037 37.433 38.487 -0.028 0.000 0.959 184 N HN 0.868 nan 8.380 nan 0.000 0.544 185 R N -0.779 119.695 120.500 -0.043 0.000 2.750 185 R HA 0.713 5.053 4.340 0.001 0.000 0.281 185 R C -1.051 175.223 176.300 -0.044 0.000 0.972 185 R CA -0.671 55.400 56.100 -0.049 0.000 0.912 185 R CB 1.968 32.235 30.300 -0.054 0.000 1.187 185 R HN -0.051 nan 8.270 nan 0.000 0.464 186 V N 3.564 123.450 119.914 -0.046 0.000 2.994 186 V HA 0.602 4.722 4.120 0.001 0.000 0.318 186 V C -0.895 175.180 176.094 -0.031 0.000 1.085 186 V CA -0.661 61.610 62.300 -0.048 0.000 0.998 186 V CB 2.231 34.014 31.823 -0.066 0.000 1.063 186 V HN 0.607 nan 8.190 nan 0.000 0.447 187 V N 5.315 125.208 119.914 -0.034 0.000 2.581 187 V HA 0.548 4.669 4.120 0.001 0.000 0.303 187 V C -0.239 175.823 176.094 -0.052 0.000 1.041 187 V CA -0.520 61.786 62.300 0.011 0.000 0.907 187 V CB 1.690 33.536 31.823 0.038 0.000 0.994 187 V HN 0.724 nan 8.190 nan 0.000 0.442 188 I N 3.751 124.309 120.570 -0.019 0.000 2.530 188 I HA 0.672 4.843 4.170 0.001 0.000 0.297 188 I C -0.984 175.101 176.117 -0.053 0.000 1.011 188 I CA -0.277 60.949 61.300 -0.123 0.000 1.107 188 I CB 1.571 39.442 38.000 -0.215 0.000 1.285 188 I HN 0.766 nan 8.210 nan 0.000 0.436 189 C N 7.409 126.661 119.300 -0.079 0.000 2.383 189 C HA 0.562 5.023 4.460 0.001 0.000 0.330 189 C C -1.052 174.074 174.990 0.227 0.000 1.168 189 C CA -0.407 58.703 59.018 0.154 0.000 1.374 189 C CB -0.149 27.723 27.740 0.219 0.000 2.014 189 C HN 0.727 nan 8.230 nan 0.000 0.439 190 Y N 5.550 126.002 120.300 0.254 0.000 2.334 190 Y HA 0.761 5.312 4.550 0.001 0.000 0.328 190 Y C 0.295 176.345 175.900 0.249 0.000 1.130 190 Y CA -0.167 58.031 58.100 0.163 0.000 1.163 190 Y CB 1.020 39.482 38.460 0.004 0.000 1.207 190 Y HN 0.722 nan 8.280 nan 0.000 0.471 191 F N -1.280 118.841 119.950 0.285 0.000 2.741 191 F HA 0.830 5.358 4.527 0.001 0.000 0.311 191 F C -0.311 175.563 175.800 0.124 0.000 1.149 191 F CA -1.718 56.359 58.000 0.128 0.000 0.930 191 F CB 0.564 39.623 39.000 0.098 0.000 1.312 191 F HN 0.590 nan 8.300 nan 0.000 0.450 192 G N -0.049 108.861 108.800 0.183 0.000 2.531 192 G HA2 0.435 4.395 3.960 0.001 0.000 0.313 192 G HA3 0.435 4.395 3.960 0.001 0.000 0.313 192 G C 0.251 175.276 174.900 0.208 0.000 1.238 192 G CA -0.098 45.073 45.100 0.118 0.000 0.994 192 G HN 0.917 nan 8.290 nan 0.000 0.493 193 E N -0.299 119.994 120.200 0.156 0.000 2.208 193 E HA -0.020 4.330 4.350 0.001 0.000 0.193 193 E C 2.059 178.777 176.600 0.197 0.000 0.988 193 E CA 1.335 57.854 56.400 0.198 0.000 0.828 193 E CB -0.884 28.942 29.700 0.210 0.000 0.763 193 E HN 0.475 nan 8.360 nan 0.000 0.478 194 G N 1.513 110.401 108.800 0.147 0.000 2.404 194 G HA2 -0.164 3.796 3.960 0.001 0.000 0.215 194 G HA3 -0.164 3.796 3.960 0.001 0.000 0.215 194 G C 1.844 176.802 174.900 0.097 0.000 1.174 194 G CA 1.591 46.754 45.100 0.105 0.000 0.780 194 G HN 0.488 nan 8.290 nan 0.000 0.537 195 A N 1.143 124.036 122.820 0.122 0.000 2.032 195 A HA 0.187 4.507 4.320 0.001 0.000 0.221 195 A C 2.681 180.270 177.584 0.009 0.000 1.165 195 A CA 2.192 54.278 52.037 0.081 0.000 0.645 195 A CB -0.622 18.455 19.000 0.128 0.000 0.807 195 A HN 0.862 nan 8.150 nan 0.000 0.453 196 A N -0.975 121.894 122.820 0.082 0.000 2.172 196 A HA 0.072 4.392 4.320 0.001 0.000 0.216 196 A C 2.161 179.677 177.584 -0.112 0.000 1.154 196 A CA 1.491 53.494 52.037 -0.056 0.000 0.701 196 A CB -0.505 18.594 19.000 0.164 0.000 0.789 196 A HN 0.403 nan 8.150 nan 0.000 0.465 197 S N 0.152 115.832 115.700 -0.032 0.000 2.522 197 S HA 0.019 4.490 4.470 0.001 0.000 0.227 197 S C 0.641 175.188 174.600 -0.088 0.000 0.986 197 S CA 0.051 58.227 58.200 -0.040 0.000 0.929 197 S CB -0.067 63.136 63.200 0.006 0.000 0.769 197 S HN 0.567 nan 8.310 nan 0.000 0.529 198 E N 0.556 120.687 120.200 -0.115 0.000 2.390 198 E HA 0.138 4.489 4.350 0.001 0.000 0.261 198 E C 1.407 177.913 176.600 -0.156 0.000 1.076 198 E CA 0.044 56.371 56.400 -0.121 0.000 0.905 198 E CB 0.595 30.223 29.700 -0.119 0.000 0.984 198 E HN 0.279 nan 8.360 nan 0.000 0.427 199 G N 2.402 111.130 108.800 -0.120 0.000 2.450 199 G HA2 -0.270 3.690 3.960 0.001 0.000 0.220 199 G HA3 -0.270 3.690 3.960 0.001 0.000 0.220 199 G C 0.925 175.744 174.900 -0.135 0.000 1.130 199 G CA 0.499 45.538 45.100 -0.103 0.000 0.760 199 G HN 0.401 nan 8.290 nan 0.000 0.557 200 D N 0.717 121.009 120.400 -0.180 0.000 2.263 200 D HA 0.017 4.658 4.640 0.001 0.000 0.208 200 D C 2.693 178.770 176.300 -0.372 0.000 0.971 200 D CA 0.963 54.817 54.000 -0.244 0.000 0.867 200 D CB -0.202 40.471 40.800 -0.211 0.000 0.929 200 D HN 0.335 nan 8.370 nan 0.000 0.492 201 A N -0.020 122.519 122.820 -0.469 0.000 1.929 201 A HA -0.200 4.121 4.320 0.001 0.000 0.216 201 A C 2.019 179.042 177.584 -0.934 0.000 1.176 201 A CA 1.602 53.133 52.037 -0.842 0.000 0.628 201 A CB -0.716 17.740 19.000 -0.906 0.000 0.816 201 A HN 0.290 nan 8.150 nan 0.000 0.444 202 H N 0.137 118.836 119.070 -0.618 0.000 2.389 202 H HA 0.078 4.635 4.556 0.001 0.000 0.299 202 H C 2.132 177.301 175.328 -0.264 0.000 1.081 202 H CA 1.648 57.465 56.048 -0.386 0.000 1.345 202 H CB -0.261 29.425 29.762 -0.127 0.000 1.393 202 H HN 0.380 nan 8.280 nan 0.000 0.520 203 A N 0.077 122.743 122.820 -0.256 0.000 1.851 203 A HA -0.116 4.205 4.320 0.001 0.000 0.216 203 A C 2.746 180.120 177.584 -0.351 0.000 1.195 203 A CA 1.798 53.643 52.037 -0.320 0.000 0.622 203 A CB -1.531 17.230 19.000 -0.399 0.000 0.831 203 A HN 0.602 nan 8.150 nan 0.000 0.444 204 G N -1.382 107.195 108.800 -0.372 0.000 2.418 204 G HA2 -0.148 3.812 3.960 0.001 0.000 0.217 204 G HA3 -0.148 3.812 3.960 0.001 0.000 0.217 204 G C 1.346 176.241 174.900 -0.009 0.000 1.158 204 G CA 1.123 46.117 45.100 -0.178 0.000 0.771 204 G HN 0.339 nan 8.290 nan 0.000 0.545 205 F N 1.419 120.972 119.950 -0.662 0.000 2.095 205 F HA -0.067 4.460 4.527 0.001 0.000 0.298 205 F C 2.490 178.029 175.800 -0.436 0.000 1.104 205 F CA 1.053 58.546 58.000 -0.845 0.000 1.232 205 F CB -1.025 37.053 39.000 -1.536 0.000 0.987 205 F HN 0.170 nan 8.300 nan 0.000 0.475 206 N N -0.105 118.509 118.700 -0.143 0.000 2.142 206 N HA -0.171 4.569 4.740 0.001 0.000 0.186 206 N C 1.797 177.422 175.510 0.192 0.000 1.023 206 N CA 1.092 54.210 53.050 0.114 0.000 0.852 206 N CB -0.521 38.027 38.487 0.102 0.000 0.998 206 N HN 0.026 nan 8.380 nan 0.000 0.424 207 F N 1.056 120.977 119.950 -0.048 0.000 2.171 207 F HA 0.025 4.553 4.527 0.001 0.000 0.300 207 F C 2.387 178.204 175.800 0.028 0.000 1.090 207 F CA 0.976 58.962 58.000 -0.022 0.000 1.293 207 F CB -1.047 37.928 39.000 -0.042 0.000 1.013 207 F HN 0.092 nan 8.300 nan 0.000 0.486 208 A N -0.288 122.704 122.820 0.286 0.000 1.933 208 A HA -0.012 4.308 4.320 0.001 0.000 0.218 208 A C 2.429 180.095 177.584 0.136 0.000 1.175 208 A CA 1.691 53.860 52.037 0.220 0.000 0.628 208 A CB -1.179 18.020 19.000 0.331 0.000 0.814 208 A HN 0.296 nan 8.150 nan 0.000 0.444 209 A N -0.343 122.550 122.820 0.122 0.000 1.854 209 A HA -0.063 4.258 4.320 0.001 0.000 0.214 209 A C 2.479 180.088 177.584 0.042 0.000 1.192 209 A CA 2.429 54.507 52.037 0.067 0.000 0.611 209 A CB -1.319 17.729 19.000 0.080 0.000 0.832 209 A HN 0.763 nan 8.150 nan 0.000 0.442 210 T N -1.906 112.662 114.554 0.024 0.000 2.951 210 T HA 0.069 4.419 4.350 0.001 0.000 0.268 210 T C 1.474 176.161 174.700 -0.021 0.000 1.073 210 T CA 1.330 63.415 62.100 -0.025 0.000 1.134 210 T CB -0.371 68.441 68.868 -0.093 0.000 0.884 210 T HN 0.249 nan 8.240 nan 0.000 0.479 211 L N 0.538 121.766 121.223 0.007 0.000 2.592 211 L HA 0.333 4.674 4.340 0.001 0.000 0.227 211 L C 0.091 177.061 176.870 0.166 0.000 1.127 211 L CA -0.065 54.820 54.840 0.076 0.000 0.884 211 L CB -0.657 41.419 42.059 0.027 0.000 1.065 211 L HN 0.322 nan 8.230 nan 0.000 0.457 212 E N -0.131 120.128 120.200 0.098 0.000 2.302 212 E HA -0.197 4.153 4.350 0.001 0.000 0.186 212 E C -0.679 175.965 176.600 0.074 0.000 1.444 212 E CA -0.109 56.332 56.400 0.068 0.000 0.671 212 E CB -1.592 28.136 29.700 0.047 0.000 1.122 212 E HN 0.349 nan 8.360 nan 0.000 0.366 213 C N 1.946 121.289 119.300 0.073 0.000 2.411 213 C HA 0.464 4.924 4.460 0.001 0.000 0.330 213 C C -1.837 173.152 174.990 -0.002 0.000 1.224 213 C CA -1.499 57.551 59.018 0.054 0.000 1.770 213 C CB 1.040 28.831 27.740 0.084 0.000 2.297 213 C HN 0.328 nan 8.230 nan 0.000 0.507 214 P HA 0.323 nan 4.420 nan 0.000 0.247 214 P C -0.726 176.530 177.300 -0.074 0.000 1.756 214 P CA 0.527 63.612 63.100 -0.025 0.000 1.117 214 P CB 0.110 31.793 31.700 -0.028 0.000 1.869 215 I N 3.038 123.528 120.570 -0.133 0.000 2.619 215 I HA 0.416 4.587 4.170 0.001 0.000 0.292 215 I C -0.953 174.964 176.117 -0.334 0.000 1.100 215 I CA -1.708 59.416 61.300 -0.293 0.000 1.043 215 I CB 2.119 39.830 38.000 -0.482 0.000 1.239 215 I HN -0.033 nan 8.210 nan 0.000 0.420 216 I N 7.340 127.742 120.570 -0.280 0.000 2.321 216 I HA 0.272 4.443 4.170 0.001 0.000 0.291 216 I C -0.983 174.980 176.117 -0.255 0.000 0.998 216 I CA -0.428 60.758 61.300 -0.188 0.000 1.227 216 I CB 0.822 38.771 38.000 -0.085 0.000 1.368 216 I HN 0.366 nan 8.210 nan 0.000 0.466 217 F N 6.514 126.483 119.950 0.031 0.000 2.411 217 F HA 0.314 4.842 4.527 0.001 0.000 0.355 217 F C -0.170 175.655 175.800 0.042 0.000 1.117 217 F CA -0.431 57.658 58.000 0.148 0.000 1.139 217 F CB 0.603 39.662 39.000 0.098 0.000 1.120 217 F HN 0.255 nan 8.300 nan 0.000 0.493 218 F N 4.640 124.569 119.950 -0.036 0.000 2.434 218 F HA 0.430 4.957 4.527 0.001 0.000 0.355 218 F C -0.660 174.806 175.800 -0.556 0.000 1.115 218 F CA -1.320 56.519 58.000 -0.268 0.000 1.010 218 F CB 0.665 39.399 39.000 -0.443 0.000 1.234 218 F HN 0.476 nan 8.300 nan 0.000 0.439 219 C N 7.634 126.564 119.300 -0.616 0.000 2.273 219 C HA 0.556 5.016 4.460 0.001 0.000 0.328 219 C C 0.203 175.056 174.990 -0.228 0.000 1.275 219 C CA -0.688 57.916 59.018 -0.689 0.000 1.704 219 C CB -0.270 27.196 27.740 -0.455 0.000 2.326 219 C HN 0.858 nan 8.230 nan 0.000 0.517 220 R N 4.599 125.087 120.500 -0.020 0.000 2.248 220 R HA 0.173 4.514 4.340 0.001 0.000 0.337 220 R C -0.170 176.149 176.300 0.032 0.000 1.085 220 R CA -0.004 56.155 56.100 0.099 0.000 0.934 220 R CB 0.182 30.580 30.300 0.164 0.000 1.034 220 R HN 0.650 nan 8.270 nan 0.000 0.465 221 N N 3.175 121.883 118.700 0.014 0.000 2.527 221 N HA 0.004 4.744 4.740 0.001 0.000 0.236 221 N C -0.341 175.171 175.510 0.002 0.000 0.999 221 N CA -0.334 52.732 53.050 0.027 0.000 0.935 221 N CB 0.712 39.218 38.487 0.032 0.000 1.132 221 N HN 0.529 nan 8.380 nan 0.000 0.511 222 N N 2.787 121.480 118.700 -0.013 0.000 2.204 222 N HA 0.167 4.908 4.740 0.001 0.000 0.219 222 N C 0.985 176.405 175.510 -0.150 0.000 1.151 222 N CA 0.254 53.250 53.050 -0.089 0.000 0.867 222 N CB 0.154 38.604 38.487 -0.062 0.000 1.043 222 N HN 0.574 nan 8.380 nan 0.000 0.516 223 G N -0.949 107.778 108.800 -0.123 0.000 2.241 223 G HA2 -0.265 3.695 3.960 0.001 0.000 0.244 223 G HA3 -0.265 3.695 3.960 0.001 0.000 0.244 223 G C -0.572 173.973 174.900 -0.592 0.000 0.998 223 G CA 0.438 45.368 45.100 -0.284 0.000 0.621 223 G HN 0.402 nan 8.290 nan 0.000 0.519 224 Y N -0.190 120.061 120.300 -0.083 0.000 2.544 224 Y HA 0.662 5.213 4.550 0.001 0.000 0.342 224 Y C 0.026 175.898 175.900 -0.047 0.000 1.062 224 Y CA -0.443 57.613 58.100 -0.074 0.000 1.023 224 Y CB 2.273 40.694 38.460 -0.065 0.000 1.308 224 Y HN 0.670 nan 8.280 nan 0.000 0.457 225 A N 4.114 126.989 122.820 0.091 0.000 2.409 225 A HA 0.753 5.074 4.320 0.001 0.000 0.300 225 A C 0.304 177.828 177.584 -0.099 0.000 1.273 225 A CA -0.419 51.637 52.037 0.033 0.000 0.774 225 A CB -0.405 18.602 19.000 0.013 0.000 1.144 225 A HN 0.867 nan 8.150 nan 0.000 0.472 226 I N 0.643 121.096 120.570 -0.196 0.000 4.906 226 I HA -0.466 3.705 4.170 0.001 0.000 0.038 226 I C 2.145 177.932 176.117 -0.550 0.000 0.635 226 I CA 2.119 63.195 61.300 -0.373 0.000 0.215 226 I CB -1.211 36.508 38.000 -0.469 0.000 0.324 226 I HN 0.815 nan 8.210 nan 0.000 0.150 227 S N -0.318 114.947 115.700 -0.725 0.000 2.548 227 S HA 0.130 4.601 4.470 0.001 0.000 0.215 227 S C 0.538 174.878 174.600 -0.433 0.000 0.976 227 S CA 0.412 57.891 58.200 -1.203 0.000 0.908 227 S CB -0.050 62.665 63.200 -0.809 0.000 0.781 227 S HN 0.542 nan 8.310 nan 0.000 0.519 228 T N 5.932 120.369 114.554 -0.195 0.000 2.728 228 T HA 0.434 4.785 4.350 0.001 0.000 0.296 228 T C -2.568 172.104 174.700 -0.047 0.000 0.940 228 T CA -1.301 60.747 62.100 -0.086 0.000 1.013 228 T CB 1.423 70.232 68.868 -0.099 0.000 0.912 228 T HN 0.314 nan 8.240 nan 0.000 0.484 229 P HA 0.151 nan 4.420 nan 0.000 0.274 229 P C 1.067 178.179 177.300 -0.313 0.000 1.256 229 P CA -0.400 62.519 63.100 -0.302 0.000 0.795 229 P CB 0.521 32.120 31.700 -0.170 0.000 1.038 230 T N -3.367 110.949 114.554 -0.396 0.000 3.007 230 T HA -0.109 4.241 4.350 0.001 0.000 0.270 230 T C 1.675 176.020 174.700 -0.592 0.000 1.107 230 T CA 1.326 63.110 62.100 -0.527 0.000 1.118 230 T CB -1.192 67.389 68.868 -0.478 0.000 0.889 230 T HN 0.498 nan 8.240 nan 0.000 0.506 231 S N 1.638 117.135 115.700 -0.338 0.000 2.474 231 S HA -0.021 4.450 4.470 0.001 0.000 0.235 231 S C 1.580 176.054 174.600 -0.210 0.000 0.997 231 S CA 0.539 58.593 58.200 -0.244 0.000 0.949 231 S CB -0.348 62.773 63.200 -0.131 0.000 0.766 231 S HN 0.695 nan 8.310 nan 0.000 0.517 232 E N -0.215 119.860 120.200 -0.209 0.000 2.481 232 E HA 0.173 4.523 4.350 0.001 0.000 0.198 232 E C 1.554 178.058 176.600 -0.160 0.000 1.027 232 E CA -0.065 56.246 56.400 -0.147 0.000 0.900 232 E CB 0.186 29.825 29.700 -0.102 0.000 0.993 232 E HN 0.422 nan 8.360 nan 0.000 0.482 233 Q N -0.030 119.608 119.800 -0.269 0.000 2.349 233 Q HA 0.041 4.381 4.340 0.001 0.000 0.209 233 Q C -0.522 175.429 176.000 -0.081 0.000 0.920 233 Q CA 0.726 56.410 55.803 -0.199 0.000 0.901 233 Q CB 0.471 29.071 28.738 -0.230 0.000 1.021 233 Q HN 0.259 nan 8.270 nan 0.000 0.519 234 Y N -4.878 115.407 120.300 -0.025 0.000 2.713 234 Y HA 0.655 5.205 4.550 0.001 0.000 0.335 234 Y C -0.205 175.686 175.900 -0.016 0.000 1.222 234 Y CA -1.176 56.913 58.100 -0.018 0.000 1.061 234 Y CB 0.445 38.901 38.460 -0.007 0.000 1.314 234 Y HN -0.377 nan 8.280 nan 0.000 0.453 235 R N 0.367 121.024 120.500 0.263 0.000 2.541 235 R HA 0.341 4.682 4.340 0.001 0.000 0.332 235 R C 0.441 176.840 176.300 0.166 0.000 0.951 235 R CA 0.243 56.436 56.100 0.156 0.000 1.136 235 R CB 1.174 31.511 30.300 0.062 0.000 1.449 235 R HN 1.029 nan 8.270 nan 0.000 0.531 236 G N 0.318 109.226 108.800 0.181 0.000 2.508 236 G HA2 -0.008 3.953 3.960 0.001 0.000 0.278 236 G HA3 -0.008 3.953 3.960 0.001 0.000 0.278 236 G C -0.559 174.385 174.900 0.073 0.000 1.389 236 G CA -0.218 44.930 45.100 0.080 0.000 1.050 236 G HN 0.019 nan 8.290 nan 0.000 0.522 237 D N -0.270 120.131 120.400 0.002 0.000 2.713 237 D HA 0.433 5.073 4.640 0.001 0.000 0.229 237 D C 1.212 177.448 176.300 -0.107 0.000 1.136 237 D CA 1.092 55.091 54.000 -0.003 0.000 1.010 237 D CB -0.740 40.063 40.800 0.005 0.000 1.084 237 D HN 0.890 nan 8.370 nan 0.000 0.495 238 G N 1.600 110.234 108.800 -0.277 0.000 2.601 238 G HA2 -0.324 3.637 3.960 0.001 0.000 0.252 238 G HA3 -0.324 3.637 3.960 0.001 0.000 0.252 238 G C 0.728 175.312 174.900 -0.527 0.000 1.294 238 G CA -0.013 44.738 45.100 -0.582 0.000 0.912 238 G HN 0.353 nan 8.290 nan 0.000 0.574 239 I N 1.350 121.730 120.570 -0.316 0.000 2.703 239 I HA 0.228 4.398 4.170 0.001 0.000 0.259 239 I C 3.116 179.226 176.117 -0.011 0.000 1.151 239 I CA 2.116 63.354 61.300 -0.103 0.000 1.470 239 I CB -0.734 37.286 38.000 0.033 0.000 1.112 239 I HN 0.833 nan 8.210 nan 0.000 0.437 240 A N 0.505 123.299 122.820 -0.043 0.000 1.933 240 A HA -0.128 4.193 4.320 0.001 0.000 0.218 240 A C 2.421 180.001 177.584 -0.008 0.000 1.175 240 A CA 1.751 53.774 52.037 -0.024 0.000 0.628 240 A CB -0.937 18.043 19.000 -0.033 0.000 0.814 240 A HN 0.366 nan 8.150 nan 0.000 0.444 241 A N -0.642 122.165 122.820 -0.020 0.000 2.172 241 A HA -0.039 4.281 4.320 0.001 0.000 0.216 241 A C 2.096 179.691 177.584 0.020 0.000 1.154 241 A CA 1.057 53.089 52.037 -0.008 0.000 0.701 241 A CB -0.378 18.610 19.000 -0.021 0.000 0.789 241 A HN 0.571 nan 8.150 nan 0.000 0.465 242 R N -0.873 119.666 120.500 0.066 0.000 2.161 242 R HA -0.002 4.338 4.340 0.001 0.000 0.213 242 R C 2.344 178.801 176.300 0.261 0.000 1.055 242 R CA 0.741 56.942 56.100 0.168 0.000 0.996 242 R CB -0.353 30.120 30.300 0.288 0.000 0.901 242 R HN 0.493 nan 8.270 nan 0.000 0.456 243 G N 2.288 111.185 108.800 0.161 0.000 2.433 243 G HA2 -0.183 3.778 3.960 0.001 0.000 0.216 243 G HA3 -0.183 3.778 3.960 0.001 0.000 0.216 243 G C -0.943 174.021 174.900 0.107 0.000 1.186 243 G CA 0.493 45.652 45.100 0.098 0.000 0.779 243 G HN 0.228 nan 8.290 nan 0.000 0.543 244 P HA -0.048 nan 4.420 nan 0.000 0.218 244 P C 2.101 179.396 177.300 -0.008 0.000 1.148 244 P CA 1.632 64.731 63.100 -0.002 0.000 0.822 244 P CB -0.419 31.270 31.700 -0.018 0.000 0.784 245 G N -1.456 107.322 108.800 -0.037 0.000 2.475 245 G HA2 -0.262 3.698 3.960 0.001 0.000 0.220 245 G HA3 -0.262 3.698 3.960 0.001 0.000 0.220 245 G C 0.810 175.586 174.900 -0.207 0.000 1.125 245 G CA 0.697 45.705 45.100 -0.153 0.000 0.755 245 G HN 0.300 nan 8.290 nan 0.000 0.565 246 Y N 0.011 120.318 120.300 0.011 0.000 2.457 246 Y HA 0.365 4.915 4.550 0.001 0.000 0.263 246 Y C 1.981 177.867 175.900 -0.025 0.000 1.164 246 Y CA -0.122 57.983 58.100 0.008 0.000 1.274 246 Y CB 0.347 38.830 38.460 0.038 0.000 1.097 246 Y HN 0.259 nan 8.280 nan 0.000 0.523 247 G N 1.144 109.990 108.800 0.078 0.000 2.160 247 G HA2 -0.290 3.670 3.960 0.001 0.000 0.244 247 G HA3 -0.290 3.670 3.960 0.001 0.000 0.244 247 G C -0.111 174.768 174.900 -0.034 0.000 1.022 247 G CA -0.022 45.084 45.100 0.009 0.000 0.741 247 G HN 0.334 nan 8.290 nan 0.000 0.508 248 I N 1.507 122.055 120.570 -0.037 0.000 2.336 248 I HA 0.326 4.497 4.170 0.001 0.000 0.292 248 I C 1.030 177.025 176.117 -0.204 0.000 0.991 248 I CA -1.036 60.179 61.300 -0.142 0.000 1.227 248 I CB 1.141 39.061 38.000 -0.133 0.000 1.366 248 I HN -0.013 nan 8.210 nan 0.000 0.466 249 M N 4.944 124.313 119.600 -0.383 0.000 2.269 249 M HA 0.141 4.621 4.480 0.001 0.000 0.350 249 M C -0.089 176.092 176.300 -0.197 0.000 1.429 249 M CA 0.768 55.859 55.300 -0.348 0.000 1.063 249 M CB -0.142 32.062 32.600 -0.661 0.000 1.841 249 M HN 0.497 nan 8.290 nan 0.000 0.455 250 S N 3.932 119.588 115.700 -0.073 0.000 2.570 250 S HA 0.854 5.325 4.470 0.001 0.000 0.286 250 S C -0.660 173.936 174.600 -0.007 0.000 1.099 250 S CA -0.802 57.379 58.200 -0.033 0.000 0.913 250 S CB 2.839 66.012 63.200 -0.045 0.000 1.085 250 S HN 0.743 nan 8.310 nan 0.000 0.480 251 I N 1.134 121.695 120.570 -0.013 0.000 2.918 251 I HA 0.518 4.688 4.170 0.001 0.000 0.301 251 I C -1.416 174.682 176.117 -0.032 0.000 1.312 251 I CA -0.723 60.566 61.300 -0.018 0.000 1.007 251 I CB 2.019 40.006 38.000 -0.022 0.000 1.281 251 I HN 0.611 nan 8.210 nan 0.000 0.440 252 R N 5.849 126.347 120.500 -0.002 0.000 2.494 252 R HA 0.779 5.120 4.340 0.001 0.000 0.305 252 R C -1.638 174.701 176.300 0.066 0.000 0.959 252 R CA -0.514 55.588 56.100 0.003 0.000 0.864 252 R CB 1.830 32.140 30.300 0.017 0.000 1.159 252 R HN 0.481 nan 8.270 nan 0.000 0.446 253 V N -0.055 119.890 119.914 0.052 0.000 3.074 253 V HA 0.449 4.570 4.120 0.001 0.000 0.314 253 V C -0.670 175.475 176.094 0.086 0.000 1.117 253 V CA -1.086 61.289 62.300 0.125 0.000 1.014 253 V CB 1.896 33.816 31.823 0.162 0.000 1.057 253 V HN 0.766 nan 8.190 nan 0.000 0.438 254 D N 1.979 122.428 120.400 0.082 0.000 2.344 254 D HA 0.305 4.945 4.640 0.001 0.000 0.253 254 D C 1.206 177.555 176.300 0.082 0.000 1.255 254 D CA 0.803 54.850 54.000 0.078 0.000 0.894 254 D CB 1.229 42.060 40.800 0.053 0.000 1.067 254 D HN 0.912 nan 8.370 nan 0.000 0.492 255 G N 3.645 112.498 108.800 0.089 0.000 2.744 255 G HA2 -0.189 3.771 3.960 0.001 0.000 0.211 255 G HA3 -0.189 3.771 3.960 0.001 0.000 0.211 255 G C 1.119 176.066 174.900 0.078 0.000 1.143 255 G CA -0.145 45.019 45.100 0.107 0.000 0.788 255 G HN 0.421 nan 8.290 nan 0.000 0.534 256 N N 0.778 119.524 118.700 0.076 0.000 2.322 256 N HA 0.061 4.802 4.740 0.001 0.000 0.194 256 N C -0.490 175.039 175.510 0.031 0.000 1.126 256 N CA 0.127 53.212 53.050 0.059 0.000 0.845 256 N CB 0.566 39.127 38.487 0.122 0.000 0.976 256 N HN 0.180 nan 8.380 nan 0.000 0.475 257 D N 0.705 121.115 120.400 0.017 0.000 2.461 257 D HA 0.062 4.703 4.640 0.001 0.000 0.240 257 D C 1.449 177.710 176.300 -0.065 0.000 1.094 257 D CA -0.472 53.504 54.000 -0.039 0.000 0.868 257 D CB 1.269 42.054 40.800 -0.025 0.000 1.062 257 D HN -0.091 nan 8.370 nan 0.000 0.530 258 V N 2.235 122.034 119.914 -0.191 0.000 2.469 258 V HA -0.175 3.945 4.120 0.001 0.000 0.251 258 V C 1.754 177.807 176.094 -0.067 0.000 1.064 258 V CA 1.150 63.341 62.300 -0.182 0.000 1.066 258 V CB -1.057 30.565 31.823 -0.336 0.000 0.667 258 V HN 0.301 nan 8.190 nan 0.000 0.461 259 F N 1.722 121.656 119.950 -0.026 0.000 2.206 259 F HA 0.316 4.844 4.527 0.001 0.000 0.298 259 F C 2.691 178.529 175.800 0.064 0.000 1.090 259 F CA 0.656 58.647 58.000 -0.016 0.000 1.323 259 F CB -1.353 37.556 39.000 -0.151 0.000 1.028 259 F HN 0.238 nan 8.300 nan 0.000 0.492 260 A N 0.041 122.947 122.820 0.144 0.000 1.898 260 A HA -0.090 4.231 4.320 0.001 0.000 0.216 260 A C 2.409 180.146 177.584 0.255 0.000 1.181 260 A CA 1.809 53.885 52.037 0.065 0.000 0.620 260 A CB -1.180 17.725 19.000 -0.157 0.000 0.819 260 A HN 0.155 nan 8.150 nan 0.000 0.442 261 V N -1.366 118.679 119.914 0.220 0.000 2.295 261 V HA -0.287 3.833 4.120 0.001 0.000 0.246 261 V C 2.343 178.601 176.094 0.274 0.000 1.049 261 V CA 2.142 64.606 62.300 0.272 0.000 1.024 261 V CB -1.054 30.934 31.823 0.275 0.000 0.648 261 V HN 0.710 nan 8.190 nan 0.000 0.447 262 Y N 1.821 122.217 120.300 0.160 0.000 2.097 262 Y HA -0.268 4.282 4.550 0.001 0.000 0.282 262 Y C 2.544 178.523 175.900 0.133 0.000 1.152 262 Y CA 2.226 60.406 58.100 0.133 0.000 1.136 262 Y CB -0.333 38.221 38.460 0.157 0.000 0.975 262 Y HN 0.280 nan 8.280 nan 0.000 0.498 263 N N 0.332 119.199 118.700 0.278 0.000 2.120 263 N HA -0.165 4.576 4.740 0.001 0.000 0.188 263 N C 1.917 177.447 175.510 0.033 0.000 1.024 263 N CA 1.518 54.669 53.050 0.169 0.000 0.852 263 N CB -0.771 37.925 38.487 0.348 0.000 1.003 263 N HN 0.540 nan 8.380 nan 0.000 0.424 264 A N 0.010 122.895 122.820 0.107 0.000 1.898 264 A HA -0.065 4.255 4.320 0.001 0.000 0.216 264 A C 2.310 179.862 177.584 -0.052 0.000 1.181 264 A CA 1.771 53.817 52.037 0.015 0.000 0.620 264 A CB -0.940 18.107 19.000 0.079 0.000 0.819 264 A HN 0.291 nan 8.150 nan 0.000 0.442 265 T N -0.261 114.279 114.554 -0.023 0.000 2.821 265 T HA -0.113 4.237 4.350 0.001 0.000 0.267 265 T C 2.023 176.604 174.700 -0.198 0.000 1.046 265 T CA 1.784 63.846 62.100 -0.063 0.000 1.139 265 T CB -0.135 68.734 68.868 0.001 0.000 0.871 265 T HN 0.503 nan 8.240 nan 0.000 0.454 266 K N 1.365 121.578 120.400 -0.312 0.000 2.097 266 K HA -0.073 4.247 4.320 0.001 0.000 0.205 266 K C 2.197 178.649 176.600 -0.247 0.000 1.050 266 K CA 1.328 57.409 56.287 -0.343 0.000 0.938 266 K CB -0.175 32.016 32.500 -0.515 0.000 0.718 266 K HN 0.202 nan 8.250 nan 0.000 0.442 267 E N -0.060 120.003 120.200 -0.229 0.000 2.072 267 E HA 0.015 4.365 4.350 0.001 0.000 0.190 267 E C 1.681 178.037 176.600 -0.407 0.000 0.982 267 E CA 1.334 57.590 56.400 -0.241 0.000 0.803 267 E CB -0.376 29.212 29.700 -0.187 0.000 0.755 267 E HN 0.310 nan 8.360 nan 0.000 0.453 268 A N 1.302 123.846 122.820 -0.460 0.000 1.908 268 A HA -0.216 4.104 4.320 0.001 0.000 0.218 268 A C 2.301 179.511 177.584 -0.623 0.000 1.181 268 A CA 1.725 53.283 52.037 -0.798 0.000 0.627 268 A CB -0.627 18.118 19.000 -0.425 0.000 0.818 268 A HN 0.204 nan 8.150 nan 0.000 0.445 269 R N -0.383 119.912 120.500 -0.341 0.000 2.073 269 R HA -0.137 4.203 4.340 0.001 0.000 0.234 269 R C 2.463 178.635 176.300 -0.213 0.000 1.134 269 R CA 1.669 57.632 56.100 -0.229 0.000 0.952 269 R CB -0.393 29.809 30.300 -0.164 0.000 0.850 269 R HN 0.606 nan 8.270 nan 0.000 0.433 270 R N 0.398 120.768 120.500 -0.218 0.000 2.083 270 R HA -0.128 4.212 4.340 0.001 0.000 0.237 270 R C 2.280 178.484 176.300 -0.159 0.000 1.137 270 R CA 1.724 57.728 56.100 -0.159 0.000 0.951 270 R CB -0.071 30.145 30.300 -0.139 0.000 0.851 270 R HN 0.217 nan 8.270 nan 0.000 0.434 271 R N -0.434 119.908 120.500 -0.264 0.000 2.093 271 R HA 0.042 4.382 4.340 0.001 0.000 0.224 271 R C 2.336 178.617 176.300 -0.032 0.000 1.101 271 R CA 0.939 56.938 56.100 -0.168 0.000 0.979 271 R CB -0.187 29.980 30.300 -0.222 0.000 0.877 271 R HN 0.237 nan 8.270 nan 0.000 0.441 272 A N 0.918 123.659 122.820 -0.132 0.000 1.902 272 A HA -0.113 4.208 4.320 0.001 0.000 0.217 272 A C 2.296 179.894 177.584 0.022 0.000 1.181 272 A CA 1.410 53.499 52.037 0.088 0.000 0.623 272 A CB -0.435 18.593 19.000 0.048 0.000 0.818 272 A HN 0.104 nan 8.150 nan 0.000 0.443 273 V N -0.440 119.452 119.914 -0.037 0.000 2.453 273 V HA -0.138 3.982 4.120 0.001 0.000 0.247 273 V C 2.942 179.023 176.094 -0.021 0.000 1.048 273 V CA 1.689 63.969 62.300 -0.034 0.000 1.049 273 V CB -1.136 30.657 31.823 -0.049 0.000 0.672 273 V HN 0.590 nan 8.190 nan 0.000 0.457 274 A N -0.179 122.630 122.820 -0.018 0.000 1.929 274 A HA -0.133 4.187 4.320 0.001 0.000 0.216 274 A C 2.088 179.676 177.584 0.008 0.000 1.176 274 A CA 1.572 53.603 52.037 -0.009 0.000 0.628 274 A CB -0.227 18.767 19.000 -0.011 0.000 0.816 274 A HN 0.607 nan 8.150 nan 0.000 0.444 275 E N -1.242 118.977 120.200 0.032 0.000 2.489 275 E HA 0.102 4.453 4.350 0.001 0.000 0.204 275 E C -0.642 175.980 176.600 0.037 0.000 1.006 275 E CA -0.167 56.260 56.400 0.044 0.000 0.936 275 E CB 0.085 29.837 29.700 0.087 0.000 1.002 275 E HN 0.673 nan 8.360 nan 0.000 0.488 276 N N 2.485 121.205 118.700 0.032 0.000 2.696 276 N HA -0.233 4.507 4.740 0.001 0.000 0.256 276 N C -0.831 174.697 175.510 0.031 0.000 1.031 276 N CA 0.606 53.667 53.050 0.019 0.000 0.730 276 N CB -0.801 37.682 38.487 -0.006 0.000 0.894 276 N HN 0.335 nan 8.380 nan 0.000 0.544 277 Q N -1.066 118.772 119.800 0.064 0.000 2.389 277 Q HA 0.655 4.996 4.340 0.001 0.000 0.277 277 Q C -3.231 172.788 176.000 0.032 0.000 1.082 277 Q CA -2.044 53.771 55.803 0.020 0.000 0.810 277 Q CB 3.162 31.885 28.738 -0.025 0.000 1.374 277 Q HN -0.119 nan 8.270 nan 0.000 0.422 278 P HA 0.279 nan 4.420 nan 0.000 0.277 278 P C -1.258 175.910 177.300 -0.220 0.000 1.240 278 P CA -0.111 62.947 63.100 -0.070 0.000 0.798 278 P CB 0.496 32.187 31.700 -0.015 0.000 0.979 279 F N 0.704 120.598 119.950 -0.092 0.000 2.563 279 F HA 0.488 5.016 4.527 0.001 0.000 0.316 279 F C -0.096 175.689 175.800 -0.026 0.000 1.076 279 F CA -0.943 57.021 58.000 -0.061 0.000 0.921 279 F CB 1.835 40.788 39.000 -0.078 0.000 1.209 279 F HN 0.061 nan 8.300 nan 0.000 0.462 280 L N 4.142 125.418 121.223 0.088 0.000 2.356 280 L HA 0.701 5.042 4.340 0.001 0.000 0.277 280 L C -1.358 175.501 176.870 -0.018 0.000 0.996 280 L CA -0.451 54.408 54.840 0.031 0.000 0.822 280 L CB 1.226 43.212 42.059 -0.121 0.000 1.256 280 L HN 0.474 nan 8.230 nan 0.000 0.413 281 I N 4.257 124.758 120.570 -0.115 0.000 2.389 281 I HA 0.403 4.573 4.170 0.001 0.000 0.288 281 I C -0.417 175.440 176.117 -0.433 0.000 0.999 281 I CA -0.493 60.639 61.300 -0.280 0.000 1.129 281 I CB 1.874 39.624 38.000 -0.417 0.000 1.288 281 I HN 0.628 nan 8.210 nan 0.000 0.444 282 E N 5.839 125.866 120.200 -0.289 0.000 2.092 282 E HA 0.603 4.954 4.350 0.001 0.000 0.271 282 E C -0.933 175.521 176.600 -0.243 0.000 0.919 282 E CA -0.693 55.548 56.400 -0.265 0.000 0.760 282 E CB 1.369 30.995 29.700 -0.123 0.000 1.106 282 E HN 0.725 nan 8.360 nan 0.000 0.408 283 A N 6.301 128.943 122.820 -0.295 0.000 2.252 283 A HA 0.421 4.742 4.320 0.001 0.000 0.309 283 A C -0.285 177.290 177.584 -0.015 0.000 1.285 283 A CA -0.721 51.246 52.037 -0.116 0.000 0.900 283 A CB 0.436 19.438 19.000 0.005 0.000 1.157 283 A HN 0.615 nan 8.150 nan 0.000 0.536 284 M N 2.455 122.065 119.600 0.016 0.000 2.146 284 M HA 0.451 4.931 4.480 0.001 0.000 0.357 284 M C 0.457 176.770 176.300 0.022 0.000 1.261 284 M CA 0.347 55.663 55.300 0.027 0.000 1.106 284 M CB 0.260 32.895 32.600 0.058 0.000 1.612 284 M HN 0.818 nan 8.290 nan 0.000 0.470 285 T N 1.890 116.423 114.554 -0.036 0.000 2.612 285 T HA 0.654 5.005 4.350 0.001 0.000 0.296 285 T C -2.226 172.339 174.700 -0.225 0.000 1.148 285 T CA -0.388 61.657 62.100 -0.091 0.000 1.077 285 T CB 1.424 70.281 68.868 -0.019 0.000 1.591 285 T HN 0.584 nan 8.240 nan 0.000 0.479 286 Y N 0.947 121.000 120.300 -0.411 0.000 2.399 286 Y HA 0.573 5.123 4.550 0.001 0.000 0.327 286 Y C -0.526 175.247 175.900 -0.211 0.000 1.111 286 Y CA -0.823 56.971 58.100 -0.510 0.000 1.047 286 Y CB 1.386 39.061 38.460 -1.307 0.000 1.259 286 Y HN 0.642 nan 8.280 nan 0.000 0.434 287 R N 6.855 126.972 120.500 -0.637 0.000 2.309 287 R HA 0.270 4.611 4.340 0.001 0.000 0.331 287 R C 0.345 176.521 176.300 -0.206 0.000 1.116 287 R CA 0.328 56.254 56.100 -0.289 0.000 0.970 287 R CB 0.058 30.251 30.300 -0.178 0.000 1.024 287 R HN 0.999 nan 8.270 nan 0.000 0.472 288 I N 2.629 123.245 120.570 0.076 0.000 2.406 288 I HA -0.062 4.109 4.170 0.001 0.000 0.249 288 I C 1.592 177.775 176.117 0.110 0.000 1.122 288 I CA 0.780 62.210 61.300 0.216 0.000 1.431 288 I CB -0.237 37.917 38.000 0.256 0.000 1.087 288 I HN 0.636 nan 8.210 nan 0.000 0.424 289 G N -0.132 108.736 108.800 0.114 0.000 2.653 289 G HA2 0.111 4.072 3.960 0.001 0.000 0.265 289 G HA3 0.111 4.072 3.960 0.001 0.000 0.265 289 G C -0.170 174.656 174.900 -0.123 0.000 1.237 289 G CA -0.411 44.693 45.100 0.007 0.000 0.946 289 G HN 0.154 nan 8.290 nan 0.000 0.522 290 H N -0.906 118.178 119.070 0.024 0.000 2.822 290 H HA -0.016 4.540 4.556 0.001 0.000 0.373 290 H C 1.485 176.856 175.328 0.070 0.000 1.223 290 H CA 0.435 56.517 56.048 0.056 0.000 1.436 290 H CB 0.482 30.295 29.762 0.086 0.000 1.439 290 H HN 0.732 nan 8.280 nan 0.000 0.618 291 H N 0.844 120.040 119.070 0.210 0.000 2.387 291 H HA -0.105 4.452 4.556 0.001 0.000 0.299 291 H C 0.101 175.464 175.328 0.059 0.000 1.090 291 H CA 1.298 57.423 56.048 0.128 0.000 1.332 291 H CB 0.593 30.442 29.762 0.145 0.000 1.386 291 H HN 0.586 nan 8.280 nan 0.000 0.516 292 S N -1.791 113.885 115.700 -0.040 0.000 2.683 292 S HA 0.061 4.532 4.470 0.001 0.000 0.269 292 S C 0.908 175.494 174.600 -0.022 0.000 1.165 292 S CA -0.123 57.960 58.200 -0.195 0.000 0.840 292 S CB 0.796 63.874 63.200 -0.203 0.000 1.169 292 S HN 0.232 nan 8.310 nan 0.000 0.490 293 T N -0.481 113.955 114.554 -0.197 0.000 3.051 293 T HA 0.071 4.422 4.350 0.001 0.000 0.269 293 T C 1.316 175.993 174.700 -0.038 0.000 1.127 293 T CA 1.281 63.310 62.100 -0.119 0.000 1.107 293 T CB -0.707 67.987 68.868 -0.291 0.000 0.898 293 T HN 0.531 nan 8.240 nan 0.000 0.517 294 S N 1.095 116.830 115.700 0.059 0.000 2.593 294 S HA 0.170 4.641 4.470 0.001 0.000 0.217 294 S C 0.199 174.851 174.600 0.087 0.000 0.966 294 S CA -0.286 57.974 58.200 0.100 0.000 0.914 294 S CB -0.120 63.189 63.200 0.182 0.000 0.776 294 S HN 0.655 nan 8.310 nan 0.000 0.523 295 D N 1.850 122.304 120.400 0.089 0.000 2.278 295 D HA 0.310 4.950 4.640 0.001 0.000 0.245 295 D C -1.409 174.849 176.300 -0.071 0.000 1.052 295 D CA -0.524 53.545 54.000 0.116 0.000 0.834 295 D CB 1.172 42.142 40.800 0.283 0.000 1.194 295 D HN -0.154 nan 8.370 nan 0.000 0.481 296 D N 1.943 122.307 120.400 -0.060 0.000 2.473 296 D HA 0.105 4.746 4.640 0.001 0.000 0.226 296 D C 0.779 177.025 176.300 -0.091 0.000 1.089 296 D CA -0.455 53.436 54.000 -0.181 0.000 0.883 296 D CB 0.839 41.567 40.800 -0.120 0.000 1.029 296 D HN 0.241 nan 8.370 nan 0.000 0.517 297 S N 1.639 117.356 115.700 0.028 0.000 2.474 297 S HA -0.189 4.282 4.470 0.001 0.000 0.235 297 S C 1.787 175.946 174.600 -0.735 0.000 0.997 297 S CA 0.911 58.789 58.200 -0.536 0.000 0.949 297 S CB -0.441 62.651 63.200 -0.180 0.000 0.766 297 S HN 0.393 nan 8.310 nan 0.000 0.517 298 S N 1.794 117.337 115.700 -0.263 0.000 2.507 298 S HA 0.199 4.669 4.470 0.001 0.000 0.235 298 S C 1.829 176.316 174.600 -0.189 0.000 0.988 298 S CA 0.479 58.567 58.200 -0.187 0.000 0.944 298 S CB -0.644 62.528 63.200 -0.046 0.000 0.762 298 S HN 0.747 nan 8.310 nan 0.000 0.526 299 A N 0.823 123.509 122.820 -0.223 0.000 2.172 299 A HA 0.134 4.455 4.320 0.001 0.000 0.216 299 A C 1.563 179.167 177.584 0.034 0.000 1.154 299 A CA 0.996 52.997 52.037 -0.059 0.000 0.701 299 A CB -0.671 18.352 19.000 0.039 0.000 0.789 299 A HN 1.045 nan 8.150 nan 0.000 0.465 300 Y N -2.347 117.967 120.300 0.023 0.000 2.729 300 Y HA 0.451 5.002 4.550 0.001 0.000 0.266 300 Y C 0.065 175.986 175.900 0.035 0.000 1.064 300 Y CA -0.586 57.531 58.100 0.029 0.000 1.251 300 Y CB -0.176 38.297 38.460 0.022 0.000 1.379 300 Y HN 0.331 nan 8.280 nan 0.000 0.569 308 Y N 0.777 121.000 120.300 -0.129 0.000 2.207 308 Y HA -0.144 4.407 4.550 0.001 0.000 0.287 308 Y C 1.526 177.231 175.900 -0.325 0.000 1.156 308 Y CA 1.930 59.858 58.100 -0.286 0.000 1.182 308 Y CB -0.090 38.085 38.460 -0.475 0.000 0.979 308 Y HN 0.666 nan 8.280 nan 0.000 0.521 309 W N 0.572 121.818 121.300 -0.090 0.000 2.381 309 W HA -0.103 4.557 4.660 0.001 0.000 0.301 309 W C 2.329 178.802 176.519 -0.076 0.000 1.205 309 W CA 1.467 58.725 57.345 -0.144 0.000 1.285 309 W CB -0.637 28.734 29.460 -0.148 0.000 1.133 309 W HN 0.126 nan 8.180 nan 0.000 0.521 310 D N -0.017 120.506 120.400 0.205 0.000 2.144 310 D HA -0.168 4.472 4.640 0.001 0.000 0.200 310 D C 1.973 178.323 176.300 0.083 0.000 0.978 310 D CA 1.280 55.403 54.000 0.204 0.000 0.833 310 D CB -0.064 40.814 40.800 0.130 0.000 0.961 310 D HN -0.046 nan 8.370 nan 0.000 0.470 311 K N -0.780 119.601 120.400 -0.031 0.000 2.308 311 K HA 0.077 4.397 4.320 0.001 0.000 0.197 311 K C 1.306 177.816 176.600 -0.150 0.000 1.049 311 K CA 0.430 56.670 56.287 -0.078 0.000 0.991 311 K CB 0.369 32.824 32.500 -0.075 0.000 0.836 311 K HN 0.136 nan 8.250 nan 0.000 0.500 312 Q N -0.941 118.657 119.800 -0.337 0.000 2.179 312 Q HA 0.071 4.412 4.340 0.001 0.000 0.244 312 Q C -0.730 174.970 176.000 -0.500 0.000 0.808 312 Q CA 0.006 55.513 55.803 -0.492 0.000 0.955 312 Q CB 1.413 29.695 28.738 -0.760 0.000 1.141 312 Q HN -0.028 nan 8.270 nan 0.000 0.485 313 D N 0.511 120.668 120.400 -0.404 0.000 2.586 313 D HA 0.077 4.718 4.640 0.001 0.000 0.254 313 D C -1.698 174.689 176.300 0.145 0.000 1.248 313 D CA -0.162 53.769 54.000 -0.114 0.000 0.843 313 D CB 0.315 41.023 40.800 -0.154 0.000 1.332 313 D HN 0.092 nan 8.370 nan 0.000 0.523 314 H N 2.424 121.529 119.070 0.059 0.000 2.469 314 H HA 0.353 4.909 4.556 0.001 0.000 0.342 314 H C -1.858 173.514 175.328 0.073 0.000 1.115 314 H CA -1.863 54.240 56.048 0.092 0.000 1.204 314 H CB 2.532 32.322 29.762 0.048 0.000 1.492 314 H HN 0.049 nan 8.280 nan 0.000 0.499 315 P HA -0.091 nan 4.420 nan 0.000 0.218 315 P C 1.594 179.012 177.300 0.197 0.000 1.149 315 P CA 0.949 64.110 63.100 0.102 0.000 0.817 315 P CB 0.699 32.394 31.700 -0.009 0.000 0.785 316 I N -0.432 120.397 120.570 0.431 0.000 2.286 316 I HA -0.158 4.012 4.170 0.001 0.000 0.245 316 I C 2.354 178.561 176.117 0.149 0.000 1.104 316 I CA 1.193 62.633 61.300 0.233 0.000 1.397 316 I CB -0.588 37.483 38.000 0.119 0.000 1.072 316 I HN -0.065 nan 8.210 nan 0.000 0.417 317 S N 0.407 116.162 115.700 0.092 0.000 2.368 317 S HA -0.183 4.288 4.470 0.001 0.000 0.225 317 S C 2.063 176.631 174.600 -0.054 0.000 1.030 317 S CA 1.144 59.312 58.200 -0.053 0.000 0.999 317 S CB -0.321 62.883 63.200 0.006 0.000 0.844 317 S HN 0.348 nan 8.310 nan 0.000 0.459 318 R N 0.523 121.093 120.500 0.117 0.000 2.073 318 R HA -0.077 4.264 4.340 0.001 0.000 0.234 318 R C 2.300 178.655 176.300 0.092 0.000 1.134 318 R CA 1.223 57.421 56.100 0.162 0.000 0.952 318 R CB -0.436 29.926 30.300 0.104 0.000 0.850 318 R HN 0.309 nan 8.270 nan 0.000 0.433 319 L N 1.340 122.577 121.223 0.023 0.000 2.046 319 L HA -0.152 4.189 4.340 0.001 0.000 0.208 319 L C 2.436 179.273 176.870 -0.056 0.000 1.077 319 L CA 1.762 56.593 54.840 -0.015 0.000 0.747 319 L CB -0.635 41.424 42.059 0.000 0.000 0.896 319 L HN 0.122 nan 8.230 nan 0.000 0.432 320 R N -1.619 118.792 120.500 -0.148 0.000 2.091 320 R HA -0.210 4.131 4.340 0.001 0.000 0.238 320 R C 2.326 178.516 176.300 -0.183 0.000 1.136 320 R CA 1.680 57.572 56.100 -0.348 0.000 0.959 320 R CB -0.361 29.782 30.300 -0.262 0.000 0.856 320 R HN 0.538 nan 8.270 nan 0.000 0.437 321 H N -1.061 118.009 119.070 0.001 0.000 2.387 321 H HA -0.179 4.378 4.556 0.001 0.000 0.299 321 H C 1.765 177.094 175.328 0.002 0.000 1.090 321 H CA 1.634 57.687 56.048 0.009 0.000 1.332 321 H CB -0.603 29.174 29.762 0.025 0.000 1.386 321 H HN 0.335 nan 8.280 nan 0.000 0.516 322 Y N 1.633 121.968 120.300 0.059 0.000 2.097 322 Y HA -0.213 4.337 4.550 0.001 0.000 0.282 322 Y C 2.529 178.384 175.900 -0.075 0.000 1.152 322 Y CA 1.233 59.336 58.100 0.006 0.000 1.136 322 Y CB -0.663 37.840 38.460 0.073 0.000 0.975 322 Y HN 0.006 nan 8.280 nan 0.000 0.498 323 L N -0.473 120.703 121.223 -0.078 0.000 2.012 323 L HA -0.292 4.048 4.340 0.001 0.000 0.210 323 L C 2.496 179.292 176.870 -0.122 0.000 1.073 323 L CA 1.628 56.410 54.840 -0.098 0.000 0.748 323 L CB -0.862 41.148 42.059 -0.082 0.000 0.891 323 L HN 0.292 nan 8.230 nan 0.000 0.431 324 L N -0.264 120.930 121.223 -0.049 0.000 2.079 324 L HA -0.230 4.111 4.340 0.001 0.000 0.210 324 L C 2.864 179.654 176.870 -0.132 0.000 1.081 324 L CA 1.618 56.447 54.840 -0.017 0.000 0.752 324 L CB -0.745 41.342 42.059 0.047 0.000 0.896 324 L HN 0.421 nan 8.230 nan 0.000 0.433 325 S N -1.223 114.331 115.700 -0.243 0.000 2.402 325 S HA -0.159 4.311 4.470 0.001 0.000 0.229 325 S C 1.875 176.227 174.600 -0.414 0.000 1.021 325 S CA 0.601 58.631 58.200 -0.283 0.000 0.974 325 S CB -0.189 62.840 63.200 -0.286 0.000 0.800 325 S HN 0.399 nan 8.310 nan 0.000 0.484 326 Q N 0.800 120.181 119.800 -0.699 0.000 2.424 326 Q HA 0.254 4.595 4.340 0.001 0.000 0.204 326 Q C 1.441 177.122 176.000 -0.531 0.000 0.933 326 Q CA 0.739 55.987 55.803 -0.925 0.000 0.929 326 Q CB -0.250 27.183 28.738 -2.175 0.000 1.037 326 Q HN 0.836 nan 8.270 nan 0.000 0.511 327 G N 0.012 108.669 108.800 -0.239 0.000 2.149 327 G HA2 -0.179 3.782 3.960 0.001 0.000 0.235 327 G HA3 -0.179 3.782 3.960 0.001 0.000 0.235 327 G C 0.022 175.105 174.900 0.305 0.000 1.018 327 G CA 0.209 45.333 45.100 0.040 0.000 0.728 327 G HN 0.285 nan 8.290 nan 0.000 0.508 328 W N -0.758 120.558 121.300 0.027 0.000 3.220 328 W HA 0.561 5.222 4.660 0.001 0.000 0.328 328 W C 1.011 177.682 176.519 0.254 0.000 1.205 328 W CA -1.092 56.306 57.345 0.088 0.000 1.773 328 W CB -0.117 29.368 29.460 0.042 0.000 1.086 328 W HN 0.359 nan 8.180 nan 0.000 0.622 329 W N 1.515 122.879 121.300 0.107 0.000 3.066 329 W HA 0.308 4.969 4.660 0.001 0.000 0.330 329 W C -1.506 175.015 176.519 0.004 0.000 1.253 329 W CA -0.618 56.738 57.345 0.019 0.000 1.187 329 W CB 1.690 31.107 29.460 -0.072 0.000 1.434 329 W HN -0.134 nan 8.180 nan 0.000 0.572 330 D N -0.552 119.674 120.400 -0.290 0.000 2.692 330 D HA 0.139 4.780 4.640 0.001 0.000 0.303 330 D C 0.247 176.367 176.300 -0.301 0.000 1.278 330 D CA -0.412 53.472 54.000 -0.193 0.000 0.852 330 D CB 0.702 41.424 40.800 -0.131 0.000 1.375 330 D HN 0.261 nan 8.370 nan 0.000 0.453 331 E N -0.090 120.021 120.200 -0.148 0.000 2.150 331 E HA -0.171 4.180 4.350 0.001 0.000 0.193 331 E C 1.355 177.868 176.600 -0.146 0.000 0.985 331 E CA 1.092 57.428 56.400 -0.106 0.000 0.814 331 E CB 0.112 29.785 29.700 -0.046 0.000 0.752 331 E HN 0.705 nan 8.360 nan 0.000 0.466 332 E N 1.240 121.338 120.200 -0.170 0.000 2.051 332 E HA -0.215 4.135 4.350 0.001 0.000 0.192 332 E C 2.080 178.543 176.600 -0.228 0.000 0.991 332 E CA 1.174 57.481 56.400 -0.155 0.000 0.799 332 E CB 0.096 29.720 29.700 -0.126 0.000 0.748 332 E HN 0.224 nan 8.360 nan 0.000 0.449 333 Q N -0.007 119.529 119.800 -0.441 0.000 2.096 333 Q HA -0.242 4.098 4.340 0.001 0.000 0.204 333 Q C 2.148 177.792 176.000 -0.594 0.000 0.982 333 Q CA 1.654 57.019 55.803 -0.730 0.000 0.850 333 Q CB -0.121 27.752 28.738 -1.443 0.000 0.901 333 Q HN 0.228 nan 8.270 nan 0.000 0.422 334 E N 1.460 121.361 120.200 -0.498 0.000 2.051 334 E HA -0.222 4.129 4.350 0.001 0.000 0.192 334 E C 1.816 178.525 176.600 0.183 0.000 0.991 334 E CA 1.597 58.092 56.400 0.159 0.000 0.799 334 E CB -0.056 29.794 29.700 0.251 0.000 0.748 334 E HN 0.190 nan 8.360 nan 0.000 0.449 335 K N -0.267 120.158 120.400 0.041 0.000 2.032 335 K HA -0.162 4.158 4.320 0.001 0.000 0.209 335 K C 2.083 178.714 176.600 0.051 0.000 1.048 335 K CA 1.460 57.769 56.287 0.037 0.000 0.927 335 K CB -0.373 32.124 32.500 -0.005 0.000 0.712 335 K HN 0.185 nan 8.250 nan 0.000 0.441 336 A N 1.421 124.268 122.820 0.045 0.000 1.908 336 A HA -0.212 4.108 4.320 0.001 0.000 0.218 336 A C 2.057 179.755 177.584 0.189 0.000 1.181 336 A CA 1.438 53.523 52.037 0.080 0.000 0.627 336 A CB -1.192 17.838 19.000 0.051 0.000 0.818 336 A HN 0.804 nan 8.150 nan 0.000 0.445 337 W N 0.833 122.189 121.300 0.093 0.000 2.418 337 W HA -0.145 4.516 4.660 0.001 0.000 0.292 337 W C 2.288 178.883 176.519 0.127 0.000 1.213 337 W CA 1.276 58.730 57.345 0.181 0.000 1.283 337 W CB -0.194 29.522 29.460 0.427 0.000 1.119 337 W HN 0.429 nan 8.180 nan 0.000 0.542 338 R N 1.624 122.118 120.500 -0.011 0.000 2.091 338 R HA -0.252 4.088 4.340 0.001 0.000 0.238 338 R C 2.353 178.529 176.300 -0.207 0.000 1.136 338 R CA 2.290 58.283 56.100 -0.179 0.000 0.959 338 R CB -0.693 29.591 30.300 -0.027 0.000 0.856 338 R HN 0.113 nan 8.270 nan 0.000 0.437 339 K N 0.212 120.548 120.400 -0.106 0.000 2.057 339 K HA -0.208 4.113 4.320 0.001 0.000 0.206 339 K C 2.213 178.741 176.600 -0.120 0.000 1.050 339 K CA 1.675 57.907 56.287 -0.091 0.000 0.935 339 K CB -0.101 32.377 32.500 -0.036 0.000 0.715 339 K HN 0.321 nan 8.250 nan 0.000 0.439 340 Q N 0.559 120.291 119.800 -0.114 0.000 2.079 340 Q HA -0.140 4.201 4.340 0.001 0.000 0.200 340 Q C 2.008 177.852 176.000 -0.261 0.000 0.974 340 Q CA 1.994 57.739 55.803 -0.097 0.000 0.840 340 Q CB -0.050 28.731 28.738 0.072 0.000 0.898 340 Q HN 0.490 nan 8.270 nan 0.000 0.430 341 S N 0.309 115.642 115.700 -0.610 0.000 2.368 341 S HA -0.131 4.340 4.470 0.001 0.000 0.224 341 S C 1.888 176.275 174.600 -0.355 0.000 1.029 341 S CA 0.762 58.539 58.200 -0.706 0.000 0.988 341 S CB -0.393 62.064 63.200 -1.239 0.000 0.838 341 S HN 0.363 nan 8.310 nan 0.000 0.462 342 R N 1.354 121.678 120.500 -0.292 0.000 2.081 342 R HA -0.039 4.302 4.340 0.001 0.000 0.235 342 R C 2.755 178.975 176.300 -0.134 0.000 1.131 342 R CA 1.490 57.478 56.100 -0.187 0.000 0.960 342 R CB -0.519 29.689 30.300 -0.154 0.000 0.856 342 R HN 0.575 nan 8.270 nan 0.000 0.436 343 R N 1.828 122.257 120.500 -0.118 0.000 2.073 343 R HA -0.142 4.199 4.340 0.001 0.000 0.234 343 R C 1.888 178.157 176.300 -0.052 0.000 1.134 343 R CA 1.698 57.756 56.100 -0.070 0.000 0.952 343 R CB -0.055 30.215 30.300 -0.050 0.000 0.850 343 R HN 0.103 nan 8.270 nan 0.000 0.433 344 K N -0.083 120.278 120.400 -0.066 0.000 2.057 344 K HA -0.084 4.237 4.320 0.001 0.000 0.207 344 K C 2.033 178.622 176.600 -0.018 0.000 1.049 344 K CA 1.533 57.801 56.287 -0.031 0.000 0.931 344 K CB 0.009 32.492 32.500 -0.028 0.000 0.714 344 K HN 0.051 nan 8.250 nan 0.000 0.440 345 V N 1.067 120.953 119.914 -0.046 0.000 2.379 345 V HA -0.212 3.909 4.120 0.001 0.000 0.245 345 V C 2.220 178.330 176.094 0.027 0.000 1.044 345 V CA 1.312 63.602 62.300 -0.017 0.000 1.036 345 V CB -0.253 31.529 31.823 -0.069 0.000 0.664 345 V HN 0.337 nan 8.190 nan 0.000 0.453 346 M N -0.282 119.310 119.600 -0.014 0.000 2.159 346 M HA -0.152 4.329 4.480 0.001 0.000 0.263 346 M C 2.162 178.513 176.300 0.085 0.000 1.063 346 M CA 1.576 56.890 55.300 0.024 0.000 1.110 346 M CB -1.208 31.369 32.600 -0.039 0.000 1.374 346 M HN 0.560 nan 8.290 nan 0.000 0.411 347 E N 0.155 120.378 120.200 0.038 0.000 2.077 347 E HA -0.171 4.179 4.350 0.001 0.000 0.193 347 E C 1.905 178.523 176.600 0.030 0.000 0.989 347 E CA 1.549 57.965 56.400 0.027 0.000 0.800 347 E CB 0.073 29.777 29.700 0.007 0.000 0.746 347 E HN 0.411 nan 8.360 nan 0.000 0.452 348 A N 0.465 123.313 122.820 0.047 0.000 1.929 348 A HA -0.106 4.215 4.320 0.001 0.000 0.216 348 A C 1.975 179.580 177.584 0.034 0.000 1.176 348 A CA 1.006 53.062 52.037 0.033 0.000 0.628 348 A CB -0.835 18.198 19.000 0.056 0.000 0.816 348 A HN 0.496 nan 8.150 nan 0.000 0.444 349 F N 1.118 121.036 119.950 -0.053 0.000 2.069 349 F HA -0.200 4.327 4.527 0.001 0.000 0.298 349 F C 2.232 177.943 175.800 -0.148 0.000 1.113 349 F CA 2.365 60.323 58.000 -0.070 0.000 1.214 349 F CB -0.341 38.641 39.000 -0.031 0.000 0.978 349 F HN 0.365 nan 8.300 nan 0.000 0.474 350 E N -0.357 119.857 120.200 0.023 0.000 2.058 350 E HA -0.328 4.022 4.350 0.001 0.000 0.194 350 E C 2.227 178.707 176.600 -0.200 0.000 0.997 350 E CA 1.468 57.810 56.400 -0.097 0.000 0.801 350 E CB -0.444 29.265 29.700 0.014 0.000 0.746 350 E HN 0.594 nan 8.360 nan 0.000 0.450 351 Q N 0.624 120.334 119.800 -0.151 0.000 2.096 351 Q HA -0.219 4.122 4.340 0.001 0.000 0.204 351 Q C 2.158 178.002 176.000 -0.260 0.000 0.982 351 Q CA 1.628 57.333 55.803 -0.162 0.000 0.850 351 Q CB -0.152 28.523 28.738 -0.106 0.000 0.901 351 Q HN 0.257 nan 8.270 nan 0.000 0.422 352 A N 0.873 123.473 122.820 -0.367 0.000 1.902 352 A HA -0.195 4.126 4.320 0.001 0.000 0.217 352 A C 1.819 178.927 177.584 -0.794 0.000 1.181 352 A CA 1.545 53.268 52.037 -0.522 0.000 0.623 352 A CB -0.498 18.156 19.000 -0.576 0.000 0.818 352 A HN 0.521 nan 8.150 nan 0.000 0.443 353 E N -0.480 119.146 120.200 -0.957 0.000 2.150 353 E HA -0.202 4.149 4.350 0.001 0.000 0.193 353 E C 2.206 178.555 176.600 -0.417 0.000 0.985 353 E CA 1.270 57.180 56.400 -0.817 0.000 0.814 353 E CB -0.168 29.117 29.700 -0.692 0.000 0.752 353 E HN 0.824 nan 8.360 nan 0.000 0.466 354 R N 1.410 121.720 120.500 -0.317 0.000 2.240 354 R HA 0.065 4.406 4.340 0.001 0.000 0.203 354 R C 0.551 176.754 176.300 -0.162 0.000 1.011 354 R CA 0.257 56.242 56.100 -0.193 0.000 1.007 354 R CB -0.114 30.103 30.300 -0.139 0.000 0.911 354 R HN -0.159 nan 8.270 nan 0.000 0.468 355 K N 2.876 123.163 120.400 -0.188 0.000 2.382 355 K HA 0.155 4.475 4.320 0.001 0.000 0.275 355 K C -2.080 174.441 176.600 -0.131 0.000 1.009 355 K CA -1.688 54.517 56.287 -0.137 0.000 0.970 355 K CB 0.483 32.905 32.500 -0.131 0.000 0.934 355 K HN 0.087 nan 8.250 nan 0.000 0.479 356 P HA 0.063 nan 4.420 nan 0.000 0.274 356 P C -0.855 176.354 177.300 -0.151 0.000 1.256 356 P CA -0.336 62.700 63.100 -0.108 0.000 0.795 356 P CB 0.630 32.303 31.700 -0.045 0.000 1.038 357 K N 0.433 120.663 120.400 -0.284 0.000 2.098 357 K HA 0.446 4.767 4.320 0.001 0.000 0.244 357 K C -2.166 174.369 176.600 -0.109 0.000 1.014 357 K CA -2.208 53.878 56.287 -0.336 0.000 0.917 357 K CB -1.004 30.948 32.500 -0.913 0.000 1.072 357 K HN 0.303 nan 8.250 nan 0.000 0.477 358 P HA 0.044 nan 4.420 nan 0.000 0.274 358 P C -0.213 177.240 177.300 0.254 0.000 1.246 358 P CA -0.500 62.673 63.100 0.122 0.000 0.795 358 P CB 0.366 32.133 31.700 0.112 0.000 1.006 359 N N 1.742 120.556 118.700 0.190 0.000 2.412 359 N HA -0.022 4.718 4.740 0.001 0.000 0.258 359 N C -1.538 174.087 175.510 0.192 0.000 1.236 359 N CA -1.017 52.150 53.050 0.194 0.000 0.882 359 N CB -0.038 38.523 38.487 0.125 0.000 1.066 359 N HN 0.165 nan 8.380 nan 0.000 0.465 360 P HA -0.076 nan 4.420 nan 0.000 0.221 360 P C 0.758 178.129 177.300 0.119 0.000 1.145 360 P CA 0.828 63.956 63.100 0.046 0.000 0.795 360 P CB 0.279 31.923 31.700 -0.093 0.000 0.775 361 N N -0.515 118.282 118.700 0.161 0.000 2.192 361 N HA -0.123 4.618 4.740 0.001 0.000 0.188 361 N C 1.453 177.113 175.510 0.249 0.000 1.013 361 N CA 0.978 54.175 53.050 0.245 0.000 0.863 361 N CB -0.742 37.833 38.487 0.146 0.000 0.990 361 N HN 0.254 nan 8.380 nan 0.000 0.430 362 L N 0.953 122.267 121.223 0.151 0.000 2.633 362 L HA -0.025 4.316 4.340 0.001 0.000 0.235 362 L C 2.115 179.016 176.870 0.053 0.000 1.163 362 L CA 0.151 55.057 54.840 0.111 0.000 0.859 362 L CB -0.361 41.755 42.059 0.095 0.000 0.973 362 L HN 0.215 nan 8.230 nan 0.000 0.451 363 L N -1.281 119.928 121.223 -0.023 0.000 2.362 363 L HA -0.140 4.201 4.340 0.001 0.000 0.219 363 L C 1.749 178.414 176.870 -0.341 0.000 1.134 363 L CA 1.309 56.002 54.840 -0.246 0.000 0.807 363 L CB -0.030 41.752 42.059 -0.461 0.000 0.927 363 L HN 0.125 nan 8.230 nan 0.000 0.447 364 F N -0.414 119.549 119.950 0.022 0.000 2.694 364 F HA 0.159 4.687 4.527 0.001 0.000 0.292 364 F C 1.773 177.596 175.800 0.038 0.000 1.121 364 F CA 0.021 58.037 58.000 0.027 0.000 1.352 364 F CB -0.086 38.928 39.000 0.024 0.000 1.107 364 F HN 0.070 nan 8.300 nan 0.000 0.597 365 S N -0.360 115.457 115.700 0.196 0.000 2.603 365 S HA 0.203 4.673 4.470 0.001 0.000 0.268 365 S C 0.266 174.919 174.600 0.089 0.000 1.317 365 S CA -0.370 57.912 58.200 0.138 0.000 1.012 365 S CB 1.039 64.307 63.200 0.112 0.000 0.926 365 S HN 0.356 nan 8.310 nan 0.000 0.539 366 D N -0.864 119.586 120.400 0.084 0.000 3.028 366 D HA -0.140 4.500 4.640 0.001 0.000 0.207 366 D C 0.926 177.232 176.300 0.011 0.000 1.100 366 D CA 0.933 54.964 54.000 0.052 0.000 0.995 366 D CB -1.957 38.864 40.800 0.036 0.000 1.108 366 D HN 0.337 nan 8.370 nan 0.000 0.421 367 V N -0.800 119.123 119.914 0.015 0.000 2.295 367 V HA -0.171 3.949 4.120 0.001 0.000 0.246 367 V C 1.180 177.077 176.094 -0.328 0.000 1.049 367 V CA 1.776 64.008 62.300 -0.113 0.000 1.024 367 V CB -0.266 31.539 31.823 -0.031 0.000 0.648 367 V HN 0.230 nan 8.190 nan 0.000 0.447 368 Y N -1.537 118.787 120.300 0.041 0.000 2.621 368 Y HA 0.327 4.878 4.550 0.001 0.000 0.334 368 Y C 1.363 177.285 175.900 0.036 0.000 1.074 368 Y CA -0.592 57.529 58.100 0.035 0.000 1.149 368 Y CB 1.022 39.501 38.460 0.033 0.000 1.302 368 Y HN -0.166 nan 8.280 nan 0.000 0.501 369 Q N 0.544 120.466 119.800 0.203 0.000 2.002 369 Q HA -0.152 4.189 4.340 0.001 0.000 0.204 369 Q C 0.565 176.637 176.000 0.120 0.000 0.988 369 Q CA 1.613 57.490 55.803 0.123 0.000 0.843 369 Q CB -0.052 28.744 28.738 0.097 0.000 0.908 369 Q HN 0.753 nan 8.270 nan 0.000 0.420 370 E N 0.294 120.568 120.200 0.123 0.000 2.351 370 E HA 0.058 4.409 4.350 0.001 0.000 0.255 370 E C -0.597 176.074 176.600 0.117 0.000 1.188 370 E CA -0.247 56.206 56.400 0.089 0.000 0.940 370 E CB 0.515 30.242 29.700 0.046 0.000 1.094 370 E HN 0.288 nan 8.360 nan 0.000 0.474 371 M N 1.457 121.105 119.600 0.079 0.000 2.101 371 M HA 0.317 4.798 4.480 0.001 0.000 0.340 371 M C -2.381 173.937 176.300 0.030 0.000 1.057 371 M CA -2.057 53.298 55.300 0.091 0.000 0.984 371 M CB 1.561 34.205 32.600 0.074 0.000 1.560 371 M HN 0.239 nan 8.290 nan 0.000 0.435 372 P HA 0.117 nan 4.420 nan 0.000 0.269 372 P C -0.108 177.174 177.300 -0.030 0.000 1.209 372 P CA 0.022 63.083 63.100 -0.066 0.000 0.776 372 P CB 0.724 32.339 31.700 -0.142 0.000 0.876 373 A N 2.463 125.258 122.820 -0.041 0.000 1.940 373 A HA -0.226 4.095 4.320 0.001 0.000 0.219 373 A C 1.894 179.459 177.584 -0.031 0.000 1.176 373 A CA 1.407 53.424 52.037 -0.034 0.000 0.631 373 A CB -0.869 18.111 19.000 -0.034 0.000 0.814 373 A HN 0.542 nan 8.150 nan 0.000 0.446 374 Q N -1.278 118.507 119.800 -0.024 0.000 2.297 374 Q HA -0.058 4.282 4.340 0.001 0.000 0.204 374 Q C 1.868 177.871 176.000 0.004 0.000 0.962 374 Q CA 0.875 56.671 55.803 -0.011 0.000 0.879 374 Q CB -0.211 28.526 28.738 -0.002 0.000 0.947 374 Q HN 0.596 nan 8.270 nan 0.000 0.462 375 L N 0.316 121.553 121.223 0.023 0.000 2.209 375 L HA 0.013 4.353 4.340 0.001 0.000 0.207 375 L C 2.359 179.196 176.870 -0.054 0.000 1.094 375 L CA 1.313 56.192 54.840 0.065 0.000 0.790 375 L CB -0.320 41.834 42.059 0.159 0.000 0.932 375 L HN -0.029 nan 8.230 nan 0.000 0.447 376 R N -0.235 120.224 120.500 -0.068 0.000 2.105 376 R HA -0.221 4.120 4.340 0.001 0.000 0.239 376 R C 2.367 178.560 176.300 -0.177 0.000 1.135 376 R CA 1.735 57.751 56.100 -0.139 0.000 0.967 376 R CB -0.174 30.079 30.300 -0.077 0.000 0.861 376 R HN 0.335 nan 8.270 nan 0.000 0.442 377 K N 0.245 120.577 120.400 -0.114 0.000 2.097 377 K HA -0.202 4.118 4.320 0.001 0.000 0.206 377 K C 1.939 178.458 176.600 -0.134 0.000 1.049 377 K CA 1.696 57.924 56.287 -0.099 0.000 0.933 377 K CB 0.056 32.524 32.500 -0.053 0.000 0.717 377 K HN 0.325 nan 8.250 nan 0.000 0.442 378 Q N 0.198 119.910 119.800 -0.147 0.000 2.079 378 Q HA -0.200 4.140 4.340 0.001 0.000 0.200 378 Q C 2.237 177.958 176.000 -0.465 0.000 0.974 378 Q CA 1.522 57.237 55.803 -0.146 0.000 0.840 378 Q CB -0.021 28.756 28.738 0.065 0.000 0.898 378 Q HN 0.424 nan 8.270 nan 0.000 0.430 379 Q N 0.960 120.164 119.800 -0.993 0.000 2.050 379 Q HA -0.232 4.109 4.340 0.001 0.000 0.202 379 Q C 1.617 177.321 176.000 -0.495 0.000 0.980 379 Q CA 1.488 56.499 55.803 -1.320 0.000 0.840 379 Q CB 0.127 28.213 28.738 -1.086 0.000 0.898 379 Q HN 0.403 nan 8.270 nan 0.000 0.424 380 E N -0.249 119.765 120.200 -0.310 0.000 2.110 380 E HA -0.177 4.174 4.350 0.001 0.000 0.193 380 E C 2.027 178.568 176.600 -0.099 0.000 0.988 380 E CA 1.175 57.481 56.400 -0.156 0.000 0.804 380 E CB -0.122 29.511 29.700 -0.111 0.000 0.745 380 E HN 0.226 nan 8.360 nan 0.000 0.458 381 S N 0.659 116.300 115.700 -0.099 0.000 2.368 381 S HA -0.161 4.309 4.470 0.001 0.000 0.225 381 S C 1.995 176.602 174.600 0.013 0.000 1.030 381 S CA 0.854 59.036 58.200 -0.029 0.000 0.999 381 S CB -0.171 63.012 63.200 -0.028 0.000 0.844 381 S HN 0.205 nan 8.310 nan 0.000 0.459 382 L N 2.041 123.260 121.223 -0.007 0.000 2.012 382 L HA 0.041 4.382 4.340 0.001 0.000 0.210 382 L C 2.588 179.482 176.870 0.041 0.000 1.073 382 L CA 2.227 57.096 54.840 0.049 0.000 0.748 382 L CB -1.387 40.755 42.059 0.137 0.000 0.891 382 L HN 0.366 nan 8.230 nan 0.000 0.431 383 A N -0.581 122.234 122.820 -0.008 0.000 1.908 383 A HA -0.237 4.084 4.320 0.001 0.000 0.218 383 A C 2.436 180.024 177.584 0.007 0.000 1.181 383 A CA 1.882 53.913 52.037 -0.011 0.000 0.627 383 A CB -0.574 18.406 19.000 -0.033 0.000 0.818 383 A HN 0.507 nan 8.150 nan 0.000 0.445 384 R N -1.835 118.677 120.500 0.021 0.000 2.081 384 R HA -0.180 4.161 4.340 0.001 0.000 0.235 384 R C 2.266 178.614 176.300 0.080 0.000 1.131 384 R CA 1.712 57.835 56.100 0.038 0.000 0.960 384 R CB -0.566 29.762 30.300 0.046 0.000 0.856 384 R HN 0.798 nan 8.270 nan 0.000 0.436 385 H N 0.842 119.934 119.070 0.037 0.000 2.352 385 H HA -0.067 4.490 4.556 0.001 0.000 0.299 385 H C 1.867 177.260 175.328 0.109 0.000 1.097 385 H CA 1.672 57.786 56.048 0.112 0.000 1.311 385 H CB -0.138 29.635 29.762 0.019 0.000 1.377 385 H HN 0.072 nan 8.280 nan 0.000 0.504 386 L N -0.172 121.032 121.223 -0.033 0.000 2.217 386 L HA -0.123 4.217 4.340 0.001 0.000 0.211 386 L C 2.549 179.374 176.870 -0.074 0.000 1.107 386 L CA 0.833 55.604 54.840 -0.115 0.000 0.783 386 L CB -0.404 41.585 42.059 -0.117 0.000 0.919 386 L HN 0.407 nan 8.230 nan 0.000 0.442 387 Q N -0.367 119.399 119.800 -0.057 0.000 2.135 387 Q HA -0.186 4.154 4.340 0.001 0.000 0.204 387 Q C 2.059 177.993 176.000 -0.111 0.000 0.981 387 Q CA 2.128 57.893 55.803 -0.064 0.000 0.856 387 Q CB -0.056 28.654 28.738 -0.047 0.000 0.902 387 Q HN 0.503 nan 8.270 nan 0.000 0.425 388 T N -1.000 113.455 114.554 -0.166 0.000 2.939 388 T HA -0.036 4.315 4.350 0.001 0.000 0.254 388 T C 0.697 175.127 174.700 -0.451 0.000 1.041 388 T CA 0.791 62.676 62.100 -0.359 0.000 1.142 388 T CB -0.037 68.523 68.868 -0.513 0.000 0.874 388 T HN 0.262 nan 8.240 nan 0.000 0.452 389 Y N 0.534 120.749 120.300 -0.142 0.000 2.584 389 Y HA 0.438 4.988 4.550 0.001 0.000 0.254 389 Y C 2.132 178.118 175.900 0.144 0.000 1.177 389 Y CA -0.914 57.201 58.100 0.025 0.000 1.216 389 Y CB -0.048 38.370 38.460 -0.069 0.000 1.172 389 Y HN 0.207 nan 8.280 nan 0.000 0.529 390 G N 0.786 109.655 108.800 0.116 0.000 2.498 390 G HA2 -0.271 3.689 3.960 0.001 0.000 0.219 390 G HA3 -0.271 3.689 3.960 0.001 0.000 0.219 390 G C 1.433 176.420 174.900 0.146 0.000 1.119 390 G CA 1.017 46.212 45.100 0.158 0.000 0.766 390 G HN 0.642 nan 8.290 nan 0.000 0.552 391 E N -0.131 120.041 120.200 -0.047 0.000 2.409 391 E HA -0.140 4.211 4.350 0.001 0.000 0.198 391 E C 1.230 177.700 176.600 -0.217 0.000 1.024 391 E CA 0.743 57.035 56.400 -0.179 0.000 0.861 391 E CB -0.345 29.171 29.700 -0.307 0.000 0.788 391 E HN 0.498 nan 8.360 nan 0.000 0.521 392 H N -0.774 118.356 119.070 0.102 0.000 2.526 392 H HA 0.181 4.738 4.556 0.001 0.000 0.274 392 H C -0.547 174.547 175.328 -0.390 0.000 0.999 392 H CA 0.217 56.196 56.048 -0.115 0.000 1.157 392 H CB -0.095 29.575 29.762 -0.154 0.000 1.407 392 H HN 0.189 nan 8.280 nan 0.000 0.568 393 Y N 0.652 121.001 120.300 0.083 0.000 2.536 393 Y HA 0.290 4.841 4.550 0.001 0.000 0.347 393 Y C -1.828 174.080 175.900 0.013 0.000 1.000 393 Y CA -2.916 55.212 58.100 0.047 0.000 1.051 393 Y CB 1.430 39.904 38.460 0.024 0.000 1.259 393 Y HN -0.108 nan 8.280 nan 0.000 0.468 394 P HA 0.111 nan 4.420 nan 0.000 0.238 394 P C 0.476 177.872 177.300 0.160 0.000 1.714 394 P CA 0.470 63.656 63.100 0.142 0.000 0.908 394 P CB -0.222 31.694 31.700 0.360 0.000 1.893 395 L N -0.308 120.970 121.223 0.091 0.000 2.191 395 L HA -0.128 4.213 4.340 0.001 0.000 0.212 395 L C 1.419 178.374 176.870 0.142 0.000 1.103 395 L CA 1.263 56.171 54.840 0.113 0.000 0.769 395 L CB -0.466 41.628 42.059 0.058 0.000 0.908 395 L HN 0.043 nan 8.230 nan 0.000 0.438 396 D N -1.481 118.911 120.400 -0.013 0.000 2.363 396 D HA -0.075 4.565 4.640 0.001 0.000 0.226 396 D C 1.587 177.936 176.300 0.082 0.000 1.020 396 D CA 0.802 54.792 54.000 -0.017 0.000 0.892 396 D CB 0.035 40.777 40.800 -0.097 0.000 0.900 396 D HN 0.437 nan 8.370 nan 0.000 0.531 397 H N -2.002 117.179 119.070 0.185 0.000 2.648 397 H HA 0.185 4.741 4.556 0.001 0.000 0.265 397 H C -0.125 175.142 175.328 -0.102 0.000 0.961 397 H CA -0.322 55.752 56.048 0.043 0.000 1.185 397 H CB 0.611 30.401 29.762 0.047 0.000 1.449 397 H HN -0.019 nan 8.280 nan 0.000 0.523 398 F N 1.097 121.134 119.950 0.145 0.000 2.458 398 F HA 0.155 4.682 4.527 0.001 0.000 0.330 398 F C 0.370 176.210 175.800 0.066 0.000 1.082 398 F CA -1.376 56.683 58.000 0.099 0.000 0.995 398 F CB 1.117 40.172 39.000 0.092 0.000 1.170 398 F HN -0.043 nan 8.300 nan 0.000 0.478 399 D N 2.537 123.054 120.400 0.195 0.000 2.423 399 D HA 0.242 4.883 4.640 0.001 0.000 0.238 399 D C -0.366 176.015 176.300 0.135 0.000 1.142 399 D CA 0.725 54.800 54.000 0.125 0.000 0.884 399 D CB 0.446 41.300 40.800 0.089 0.000 1.199 399 D HN 0.531 nan 8.370 nan 0.000 0.438 400 K N 0.000 120.454 120.400 0.090 0.000 2.780 400 K HA 0.000 4.321 4.320 0.001 0.000 0.191 400 K CA 0.000 56.328 56.287 0.068 0.000 0.838 400 K CB 0.000 32.538 32.500 0.063 0.000 1.064 400 K HN 0.000 nan 8.250 nan 0.000 0.543