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 3fz8_1_D DATA FIRST_RESID 12 DATA SEQUENCE ELLDSRFGAK SISTIAESKR FPLHEMRDDV AFQIINDELY LDGNARQNLA DATA SEQUENCE TFCQTWDDEN VHKLMDLSIN KNWIDKEEYP QSAAIDLRCV NMVADLWHAP DATA SEQUENCE APKNGQAVGT NTIGSSEACM LGGMAMKWRW RKRMEAAGKP TDKPNLVCGP DATA SEQUENCE VQICWHKFAR YWDVELREIP MRPGQLFMDP KRMIEACDEN TIGVVPTFGV DATA SEQUENCE TYTGNYEFPQ PLHDALDKFQ ADTGIDIDMH IDAASGGFLA PFVAPDIVWD DATA SEQUENCE FRLPRVKSIS ASGHKFGLAP LGCGWVIWRD EEALPQELVF NVDYLGGQIG DATA SEQUENCE TFAINFSRPA GQVIAQYYEF LRLGREGYTK VQNASYQVAA YLADEIAKLG DATA SEQUENCE PYEFICTGRP DEGIPAVCFK LKDGEDPGYT LYDLSERLRL RGWQVPAFTL DATA SEQUENCE GGEATDIVVM RIMCRRGFEM DFAELLLEDY KASLKYLSDH PKLQGIAQQN DATA SEQUENCE SFKHT 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 12 E HA 0.000 nan 4.350 nan 0.000 0.291 12 E C 0.000 176.604 176.600 0.006 0.000 1.382 12 E CA 0.000 56.403 56.400 0.004 0.000 0.976 12 E CB 0.000 29.703 29.700 0.005 0.000 0.812 13 L N 2.284 123.512 121.223 0.008 0.000 2.360 13 L HA 0.324 4.649 4.340 -0.026 0.000 0.276 13 L C -0.153 176.727 176.870 0.017 0.000 1.121 13 L CA 0.461 55.307 54.840 0.010 0.000 0.845 13 L CB 0.195 42.260 42.059 0.010 0.000 1.143 13 L HN 0.279 nan 8.230 nan 0.000 0.452 14 L N 2.635 123.867 121.223 0.015 0.000 2.334 14 L HA 0.523 4.847 4.340 -0.026 0.000 0.270 14 L C -0.219 176.665 176.870 0.023 0.000 1.018 14 L CA -0.789 54.066 54.840 0.023 0.000 0.811 14 L CB 1.708 43.776 42.059 0.014 0.000 1.271 14 L HN 0.496 nan 8.230 nan 0.000 0.443 15 D N -0.292 120.134 120.400 0.044 0.000 2.278 15 D HA 0.143 4.768 4.640 -0.026 0.000 0.245 15 D C 0.598 176.869 176.300 -0.049 0.000 1.052 15 D CA -0.241 53.769 54.000 0.016 0.000 0.834 15 D CB 2.155 43.034 40.800 0.130 0.000 1.194 15 D HN 0.555 nan 8.370 nan 0.000 0.481 16 S N 3.580 119.213 115.700 -0.112 0.000 2.496 16 S HA -0.016 4.438 4.470 -0.026 0.000 0.224 16 S C 1.516 176.000 174.600 -0.193 0.000 0.996 16 S CA 0.278 58.407 58.200 -0.120 0.000 0.927 16 S CB 0.153 63.292 63.200 -0.102 0.000 0.774 16 S HN 0.472 nan 8.310 nan 0.000 0.524 17 R N -0.202 120.072 120.500 -0.377 0.000 2.062 17 R HA 0.179 4.504 4.340 -0.026 0.000 0.226 17 R C 1.294 177.341 176.300 -0.421 0.000 1.125 17 R CA 1.531 57.290 56.100 -0.567 0.000 0.966 17 R CB -0.321 29.305 30.300 -1.124 0.000 0.861 17 R HN 0.490 nan 8.270 nan 0.000 0.433 18 F N -0.751 119.190 119.950 -0.015 0.000 2.714 18 F HA 0.331 4.840 4.527 -0.030 0.000 0.294 18 F C 1.527 177.322 175.800 -0.009 0.000 1.120 18 F CA 0.330 58.325 58.000 -0.008 0.000 1.398 18 F CB -0.190 38.806 39.000 -0.006 0.000 1.120 18 F HN 0.183 nan 8.300 nan 0.000 0.589 19 G N 0.782 109.645 108.800 0.105 0.000 2.225 19 G HA2 -0.018 3.926 3.960 -0.026 0.000 0.267 19 G HA3 -0.018 3.926 3.960 -0.026 0.000 0.267 19 G C 0.145 175.094 174.900 0.083 0.000 1.024 19 G CA 0.256 45.397 45.100 0.067 0.000 0.784 19 G HN 0.767 nan 8.290 nan 0.000 0.507 20 A N -1.143 121.750 122.820 0.122 0.000 2.530 20 A HA 0.845 5.150 4.320 -0.026 0.000 0.288 20 A C 0.254 177.887 177.584 0.081 0.000 1.172 20 A CA -0.099 51.991 52.037 0.088 0.000 0.733 20 A CB 0.883 19.929 19.000 0.077 0.000 1.320 20 A HN 0.538 nan 8.150 nan 0.000 0.419 21 K N 0.649 121.076 120.400 0.046 0.000 2.511 21 K HA 0.151 4.455 4.320 -0.026 0.000 0.280 21 K C 0.337 176.969 176.600 0.053 0.000 1.008 21 K CA 0.343 56.651 56.287 0.036 0.000 1.050 21 K CB 0.250 32.759 32.500 0.015 0.000 0.889 21 K HN 0.637 nan 8.250 nan 0.000 0.484 22 S N 3.654 119.385 115.700 0.052 0.000 2.549 22 S HA 0.206 4.660 4.470 -0.026 0.000 0.283 22 S C -0.155 174.476 174.600 0.053 0.000 1.320 22 S CA -0.536 57.703 58.200 0.066 0.000 1.058 22 S CB 0.145 63.371 63.200 0.044 0.000 0.882 22 S HN 0.423 nan 8.310 nan 0.000 0.498 23 I N 3.927 124.536 120.570 0.066 0.000 2.382 23 I HA 0.257 4.411 4.170 -0.026 0.000 0.286 23 I C 0.014 176.154 176.117 0.039 0.000 1.002 23 I CA -0.325 60.998 61.300 0.038 0.000 1.135 23 I CB 1.855 39.866 38.000 0.018 0.000 1.288 23 I HN 0.504 nan 8.210 nan 0.000 0.448 24 S N 3.548 119.261 115.700 0.023 0.000 2.410 24 S HA 0.151 4.606 4.470 -0.026 0.000 0.304 24 S C 1.393 175.994 174.600 0.002 0.000 1.095 24 S CA -0.357 57.851 58.200 0.014 0.000 1.089 24 S CB 0.656 63.861 63.200 0.009 0.000 0.968 24 S HN 0.801 nan 8.310 nan 0.000 0.480 25 T N 3.542 118.096 114.554 -0.000 0.000 2.929 25 T HA -0.051 4.284 4.350 -0.026 0.000 0.271 25 T C 1.605 176.294 174.700 -0.019 0.000 1.085 25 T CA 1.024 63.115 62.100 -0.015 0.000 1.125 25 T CB -0.423 68.435 68.868 -0.017 0.000 0.874 25 T HN 0.702 nan 8.240 nan 0.000 0.494 26 I N 1.004 121.566 120.570 -0.013 0.000 2.703 26 I HA 0.232 4.386 4.170 -0.026 0.000 0.259 26 I C 2.155 178.265 176.117 -0.011 0.000 1.151 26 I CA 0.086 61.379 61.300 -0.013 0.000 1.470 26 I CB -0.577 37.416 38.000 -0.011 0.000 1.112 26 I HN 0.334 nan 8.210 nan 0.000 0.437 27 A N 0.707 123.522 122.820 -0.008 0.000 2.261 27 A HA 0.024 4.328 4.320 -0.026 0.000 0.275 27 A C 0.766 178.343 177.584 -0.011 0.000 1.246 27 A CA -0.214 51.819 52.037 -0.006 0.000 0.810 27 A CB -0.210 18.790 19.000 -0.000 0.000 1.168 27 A HN 0.460 nan 8.150 nan 0.000 0.506 28 E N -1.070 119.124 120.200 -0.010 0.000 2.053 28 E HA -0.230 4.104 4.350 -0.026 0.000 0.198 28 E C 0.623 177.203 176.600 -0.033 0.000 1.351 28 E CA 0.637 57.026 56.400 -0.018 0.000 0.698 28 E CB -1.316 28.374 29.700 -0.017 0.000 1.066 28 E HN 0.737 nan 8.360 nan 0.000 0.327 29 S N -1.996 113.688 115.700 -0.027 0.000 2.666 29 S HA 0.212 4.667 4.470 -0.026 0.000 0.239 29 S C 1.155 175.743 174.600 -0.020 0.000 1.031 29 S CA -0.544 57.635 58.200 -0.035 0.000 1.015 29 S CB 0.633 63.815 63.200 -0.030 0.000 0.981 29 S HN 0.067 nan 8.310 nan 0.000 0.547 30 K N 1.793 122.187 120.400 -0.010 0.000 2.211 30 K HA 0.229 4.533 4.320 -0.026 0.000 0.201 30 K C 1.161 177.770 176.600 0.015 0.000 1.052 30 K CA 0.447 56.735 56.287 0.002 0.000 0.973 30 K CB 0.238 32.739 32.500 0.002 0.000 0.766 30 K HN 0.583 nan 8.250 nan 0.000 0.466 31 R N -1.372 119.138 120.500 0.017 0.000 2.960 31 R HA 0.297 4.621 4.340 -0.026 0.000 0.249 31 R C -0.832 175.509 176.300 0.068 0.000 1.192 31 R CA -0.856 55.275 56.100 0.052 0.000 1.035 31 R CB 0.123 30.451 30.300 0.047 0.000 1.234 31 R HN -0.167 nan 8.270 nan 0.000 0.493 32 F N 1.853 121.787 119.950 -0.028 0.000 2.443 32 F HA 0.308 4.820 4.527 -0.026 0.000 0.353 32 F C -1.760 174.014 175.800 -0.042 0.000 1.101 32 F CA -1.679 56.303 58.000 -0.030 0.000 1.226 32 F CB 0.669 39.651 39.000 -0.030 0.000 1.140 32 F HN 0.349 nan 8.300 nan 0.000 0.557 33 P HA 0.079 nan 4.420 nan 0.000 0.269 33 P C 0.383 177.666 177.300 -0.027 0.000 1.209 33 P CA 0.078 63.087 63.100 -0.151 0.000 0.776 33 P CB 0.714 32.277 31.700 -0.229 0.000 0.876 34 L N 0.828 121.976 121.223 -0.126 0.000 2.102 34 L HA 0.021 4.346 4.340 -0.026 0.000 0.202 34 L C 1.119 177.813 176.870 -0.294 0.000 1.076 34 L CA 0.986 55.664 54.840 -0.270 0.000 0.761 34 L CB -0.500 41.228 42.059 -0.550 0.000 0.921 34 L HN 0.456 nan 8.230 nan 0.000 0.444 35 H N 0.153 119.234 119.070 0.018 0.000 2.651 35 H HA 0.376 4.916 4.556 -0.027 0.000 0.353 35 H C -0.501 174.826 175.328 -0.002 0.000 1.178 35 H CA -0.807 55.247 56.048 0.010 0.000 1.224 35 H CB 0.911 30.672 29.762 -0.001 0.000 1.702 35 H HN 0.125 nan 8.280 nan 0.000 0.550 36 E N 0.894 121.179 120.200 0.142 0.000 2.342 36 E HA 0.421 4.755 4.350 -0.026 0.000 0.257 36 E C -0.254 176.368 176.600 0.038 0.000 1.150 36 E CA -0.570 55.868 56.400 0.063 0.000 0.926 36 E CB 1.689 31.415 29.700 0.044 0.000 1.074 36 E HN 0.316 nan 8.360 nan 0.000 0.449 37 M N 0.362 119.963 119.600 0.001 0.000 2.484 37 M HA 0.303 4.768 4.480 -0.026 0.000 0.289 37 M C -1.087 175.188 176.300 -0.042 0.000 1.206 37 M CA -0.650 54.631 55.300 -0.032 0.000 0.892 37 M CB 2.256 34.831 32.600 -0.041 0.000 1.712 37 M HN 0.390 nan 8.290 nan 0.000 0.462 38 R N 2.119 122.579 120.500 -0.067 0.000 2.538 38 R HA -0.036 4.289 4.340 -0.026 0.000 0.282 38 R C 0.234 176.504 176.300 -0.050 0.000 1.009 38 R CA 0.003 56.066 56.100 -0.062 0.000 1.063 38 R CB 0.321 30.572 30.300 -0.081 0.000 0.945 38 R HN 0.672 nan 8.270 nan 0.000 0.414 39 D N 2.272 122.658 120.400 -0.024 0.000 2.126 39 D HA -0.189 4.435 4.640 -0.026 0.000 0.190 39 D C 0.933 177.252 176.300 0.033 0.000 1.001 39 D CA 1.695 55.696 54.000 0.000 0.000 0.841 39 D CB 0.036 40.832 40.800 -0.008 0.000 0.949 39 D HN 0.527 nan 8.370 nan 0.000 0.446 40 D N -0.357 120.056 120.400 0.020 0.000 2.264 40 D HA -0.061 4.564 4.640 -0.026 0.000 0.208 40 D C 2.151 178.512 176.300 0.100 0.000 0.966 40 D CA 0.099 54.151 54.000 0.085 0.000 0.864 40 D CB -0.029 40.799 40.800 0.046 0.000 0.933 40 D HN 0.100 nan 8.370 nan 0.000 0.499 41 V N 1.017 120.898 119.914 -0.056 0.000 2.379 41 V HA -0.155 3.950 4.120 -0.026 0.000 0.245 41 V C 2.463 178.495 176.094 -0.102 0.000 1.044 41 V CA 1.558 63.709 62.300 -0.248 0.000 1.036 41 V CB -0.606 30.933 31.823 -0.473 0.000 0.664 41 V HN 0.185 nan 8.190 nan 0.000 0.453 42 A N -0.099 122.700 122.820 -0.035 0.000 1.865 42 A HA -0.289 4.016 4.320 -0.026 0.000 0.217 42 A C 2.127 179.753 177.584 0.071 0.000 1.191 42 A CA 2.290 54.333 52.037 0.010 0.000 0.623 42 A CB -0.850 18.161 19.000 0.017 0.000 0.826 42 A HN 0.534 nan 8.150 nan 0.000 0.444 43 F N 0.501 120.448 119.950 -0.005 0.000 2.065 43 F HA -0.265 4.251 4.527 -0.019 0.000 0.298 43 F C 2.487 178.324 175.800 0.062 0.000 1.112 43 F CA 2.491 60.503 58.000 0.021 0.000 1.212 43 F CB -0.529 38.482 39.000 0.017 0.000 0.975 43 F HN 0.334 nan 8.300 nan 0.000 0.476 44 Q N 0.131 119.968 119.800 0.061 0.000 2.079 44 Q HA -0.166 4.158 4.340 -0.026 0.000 0.200 44 Q C 2.369 178.394 176.000 0.042 0.000 0.974 44 Q CA 1.971 57.800 55.803 0.044 0.000 0.840 44 Q CB -0.249 28.688 28.738 0.331 0.000 0.898 44 Q HN 0.537 nan 8.270 nan 0.000 0.430 45 I N 0.241 120.888 120.570 0.128 0.000 2.163 45 I HA -0.332 3.822 4.170 -0.026 0.000 0.243 45 I C 2.026 178.137 176.117 -0.011 0.000 1.085 45 I CA 1.281 62.643 61.300 0.104 0.000 1.347 45 I CB -0.135 37.929 38.000 0.107 0.000 1.044 45 I HN 0.234 nan 8.210 nan 0.000 0.408 46 I N 0.302 120.826 120.570 -0.076 0.000 2.286 46 I HA -0.271 3.884 4.170 -0.026 0.000 0.245 46 I C 2.295 178.321 176.117 -0.152 0.000 1.104 46 I CA 1.374 62.611 61.300 -0.106 0.000 1.397 46 I CB -0.451 37.483 38.000 -0.110 0.000 1.072 46 I HN 0.304 nan 8.210 nan 0.000 0.417 47 N N 1.159 119.678 118.700 -0.302 0.000 2.069 47 N HA -0.245 4.479 4.740 -0.026 0.000 0.191 47 N C 1.526 177.043 175.510 0.011 0.000 1.031 47 N CA 1.872 54.746 53.050 -0.292 0.000 0.852 47 N CB -0.089 38.047 38.487 -0.585 0.000 1.018 47 N HN 0.161 nan 8.380 nan 0.000 0.423 48 D N 0.002 120.419 120.400 0.027 0.000 2.144 48 D HA -0.176 4.448 4.640 -0.026 0.000 0.199 48 D C 1.618 177.982 176.300 0.106 0.000 0.984 48 D CA 1.254 55.303 54.000 0.082 0.000 0.834 48 D CB -0.351 40.410 40.800 -0.065 0.000 0.955 48 D HN 0.758 nan 8.370 nan 0.000 0.465 49 E N 0.491 120.710 120.200 0.032 0.000 2.358 49 E HA -0.051 4.283 4.350 -0.026 0.000 0.195 49 E C 2.106 178.724 176.600 0.031 0.000 1.010 49 E CA 0.218 56.632 56.400 0.023 0.000 0.856 49 E CB -0.396 29.300 29.700 -0.008 0.000 0.795 49 E HN 0.245 nan 8.360 nan 0.000 0.504 50 L N 0.085 121.319 121.223 0.019 0.000 2.201 50 L HA -0.127 4.197 4.340 -0.026 0.000 0.212 50 L C 1.786 178.637 176.870 -0.031 0.000 1.105 50 L CA 0.876 55.694 54.840 -0.036 0.000 0.775 50 L CB -0.512 41.487 42.059 -0.101 0.000 0.913 50 L HN 0.114 nan 8.230 nan 0.000 0.440 51 Y N -0.001 120.257 120.300 -0.071 0.000 2.446 51 Y HA -0.223 4.310 4.550 -0.028 0.000 0.287 51 Y C 2.233 178.099 175.900 -0.056 0.000 1.159 51 Y CA 0.949 59.012 58.100 -0.061 0.000 1.297 51 Y CB -0.349 38.074 38.460 -0.061 0.000 0.974 51 Y HN 0.157 nan 8.280 nan 0.000 0.557 52 L N -0.591 120.680 121.223 0.080 0.000 2.478 52 L HA -0.072 4.253 4.340 -0.026 0.000 0.223 52 L C 0.185 177.049 176.870 -0.011 0.000 1.140 52 L CA 0.319 55.174 54.840 0.024 0.000 0.842 52 L CB -0.462 41.601 42.059 0.008 0.000 0.953 52 L HN 0.065 nan 8.230 nan 0.000 0.452 53 D N 0.748 121.130 120.400 -0.031 0.000 2.372 53 D HA 0.216 4.840 4.640 -0.026 0.000 0.243 53 D C 0.575 176.841 176.300 -0.056 0.000 1.121 53 D CA 0.259 54.227 54.000 -0.054 0.000 0.898 53 D CB 1.333 42.089 40.800 -0.074 0.000 1.202 53 D HN 0.042 nan 8.370 nan 0.000 0.428 54 G N 0.521 109.287 108.800 -0.056 0.000 2.606 54 G HA2 0.078 4.022 3.960 -0.026 0.000 0.252 54 G HA3 0.078 4.022 3.960 -0.026 0.000 0.252 54 G C 0.903 175.761 174.900 -0.070 0.000 1.206 54 G CA -0.416 44.649 45.100 -0.058 0.000 0.861 54 G HN 0.553 nan 8.290 nan 0.000 0.561 55 N N -0.955 117.701 118.700 -0.074 0.000 2.325 55 N HA 0.249 4.974 4.740 -0.026 0.000 0.182 55 N C 1.382 176.854 175.510 -0.064 0.000 1.088 55 N CA 1.131 54.136 53.050 -0.075 0.000 0.879 55 N CB 0.395 38.833 38.487 -0.082 0.000 0.983 55 N HN 1.322 nan 8.380 nan 0.000 0.471 56 A N -0.625 122.158 122.820 -0.063 0.000 3.383 56 A HA -0.271 4.033 4.320 -0.026 0.000 0.264 56 A C 1.612 179.161 177.584 -0.059 0.000 1.154 56 A CA 1.216 53.224 52.037 -0.049 0.000 1.179 56 A CB -1.911 17.069 19.000 -0.033 0.000 1.133 56 A HN 0.273 nan 8.150 nan 0.000 0.933 57 R N -0.177 120.273 120.500 -0.083 0.000 2.092 57 R HA -0.054 4.270 4.340 -0.026 0.000 0.231 57 R C 1.630 177.851 176.300 -0.132 0.000 1.119 57 R CA 1.718 57.751 56.100 -0.112 0.000 0.970 57 R CB -0.426 29.788 30.300 -0.144 0.000 0.864 57 R HN 0.864 nan 8.270 nan 0.000 0.440 58 Q N 0.707 120.402 119.800 -0.175 0.000 2.247 58 Q HA 0.073 4.397 4.340 -0.026 0.000 0.205 58 Q C -0.182 175.822 176.000 0.006 0.000 0.896 58 Q CA -0.258 55.410 55.803 -0.224 0.000 0.950 58 Q CB 0.215 28.613 28.738 -0.566 0.000 1.054 58 Q HN 0.105 nan 8.270 nan 0.000 0.482 59 N N 0.957 119.652 118.700 -0.009 0.000 2.439 59 N HA 0.122 4.846 4.740 -0.026 0.000 0.249 59 N C -0.116 175.372 175.510 -0.036 0.000 1.003 59 N CA -0.015 53.041 53.050 0.011 0.000 0.942 59 N CB 0.837 39.322 38.487 -0.002 0.000 1.115 59 N HN 0.234 nan 8.380 nan 0.000 0.505 60 L N 2.580 123.787 121.223 -0.027 0.000 2.700 60 L HA 0.269 4.593 4.340 -0.026 0.000 0.234 60 L C 1.750 178.557 176.870 -0.106 0.000 1.156 60 L CA -0.072 54.678 54.840 -0.150 0.000 0.946 60 L CB 0.154 42.094 42.059 -0.198 0.000 1.216 60 L HN 0.501 nan 8.230 nan 0.000 0.493 61 A N -0.770 122.032 122.820 -0.029 0.000 1.984 61 A HA 0.015 4.320 4.320 -0.026 0.000 0.214 61 A C 1.339 178.894 177.584 -0.049 0.000 1.173 61 A CA 0.715 52.756 52.037 0.007 0.000 0.673 61 A CB -0.009 19.064 19.000 0.121 0.000 0.830 61 A HN 0.240 nan 8.150 nan 0.000 0.453 62 T N -1.587 112.953 114.554 -0.023 0.000 2.889 62 T HA 0.451 4.786 4.350 -0.026 0.000 0.291 62 T C 0.374 175.035 174.700 -0.065 0.000 0.995 62 T CA -0.434 61.696 62.100 0.049 0.000 1.092 62 T CB 0.154 69.088 68.868 0.109 0.000 0.954 62 T HN 0.205 nan 8.240 nan 0.000 0.506 63 F N 1.796 121.779 119.950 0.056 0.000 2.456 63 F HA 0.184 4.695 4.527 -0.027 0.000 0.298 63 F C 1.763 177.545 175.800 -0.029 0.000 1.104 63 F CA -0.073 57.952 58.000 0.041 0.000 1.435 63 F CB 0.099 39.172 39.000 0.120 0.000 1.078 63 F HN 0.435 nan 8.300 nan 0.000 0.546 64 C N 1.642 121.054 119.300 0.186 0.000 2.463 64 C HA 0.247 4.691 4.460 -0.026 0.000 0.380 64 C C 0.437 175.450 174.990 0.037 0.000 1.264 64 C CA -1.418 57.671 59.018 0.118 0.000 2.161 64 C CB 0.191 27.971 27.740 0.067 0.000 2.515 64 C HN 0.183 nan 8.230 nan 0.000 0.565 65 Q N 1.724 121.549 119.800 0.041 0.000 2.304 65 Q HA 0.052 4.376 4.340 -0.026 0.000 0.315 65 Q C 1.161 177.187 176.000 0.044 0.000 1.075 65 Q CA 0.905 56.732 55.803 0.040 0.000 0.988 65 Q CB 0.337 29.120 28.738 0.074 0.000 1.146 65 Q HN 1.019 nan 8.270 nan 0.000 0.383 66 T N -2.503 112.096 114.554 0.074 0.000 3.041 66 T HA 0.101 4.436 4.350 -0.026 0.000 0.276 66 T C -0.044 174.734 174.700 0.129 0.000 0.948 66 T CA -0.552 61.586 62.100 0.064 0.000 0.885 66 T CB 0.037 68.923 68.868 0.029 0.000 1.175 66 T HN 0.457 nan 8.240 nan 0.000 0.529 67 W N 3.217 124.508 121.300 -0.016 0.000 2.315 67 W HA 0.556 5.209 4.660 -0.010 0.000 0.316 67 W C -1.346 175.197 176.519 0.040 0.000 1.211 67 W CA -0.578 56.769 57.345 0.003 0.000 1.201 67 W CB 0.617 30.081 29.460 0.005 0.000 1.184 67 W HN 0.035 nan 8.180 nan 0.000 0.544 68 D N 3.412 123.468 120.400 -0.573 0.000 2.177 68 D HA 0.150 4.774 4.640 -0.026 0.000 0.247 68 D C -1.050 174.657 176.300 -0.988 0.000 1.063 68 D CA -0.051 53.679 54.000 -0.449 0.000 0.867 68 D CB 1.257 41.908 40.800 -0.248 0.000 1.168 68 D HN 0.147 nan 8.370 nan 0.000 0.445 69 D N 0.893 121.026 120.400 -0.445 0.000 2.505 69 D HA 0.065 4.689 4.640 -0.026 0.000 0.249 69 D C 0.414 176.643 176.300 -0.119 0.000 1.082 69 D CA -0.510 53.286 54.000 -0.340 0.000 0.839 69 D CB 1.623 42.460 40.800 0.061 0.000 1.317 69 D HN 0.360 nan 8.370 nan 0.000 0.497 70 E N 2.538 122.638 120.200 -0.167 0.000 2.204 70 E HA -0.177 4.157 4.350 -0.026 0.000 0.195 70 E C 0.649 177.206 176.600 -0.072 0.000 0.990 70 E CA 0.667 56.977 56.400 -0.149 0.000 0.821 70 E CB 0.350 29.964 29.700 -0.143 0.000 0.750 70 E HN 0.387 nan 8.360 nan 0.000 0.477 71 N N -0.097 118.555 118.700 -0.079 0.000 2.250 71 N HA -0.097 4.628 4.740 -0.026 0.000 0.181 71 N C 1.882 177.214 175.510 -0.297 0.000 1.017 71 N CA 0.690 53.614 53.050 -0.210 0.000 0.866 71 N CB -0.090 38.222 38.487 -0.291 0.000 0.985 71 N HN 0.025 nan 8.380 nan 0.000 0.429 72 V N 1.559 121.365 119.914 -0.181 0.000 2.407 72 V HA -0.222 3.883 4.120 -0.026 0.000 0.248 72 V C 2.091 178.135 176.094 -0.084 0.000 1.055 72 V CA 1.433 63.662 62.300 -0.118 0.000 1.049 72 V CB -0.669 31.167 31.823 0.021 0.000 0.662 72 V HN 0.433 nan 8.190 nan 0.000 0.455 73 H N 0.565 119.559 119.070 -0.128 0.000 2.319 73 H HA -0.140 4.398 4.556 -0.029 0.000 0.299 73 H C 2.446 177.714 175.328 -0.100 0.000 1.092 73 H CA 1.834 57.819 56.048 -0.106 0.000 1.302 73 H CB 0.065 29.762 29.762 -0.109 0.000 1.373 73 H HN 0.447 nan 8.280 nan 0.000 0.497 74 K N 0.551 120.960 120.400 0.015 0.000 2.026 74 K HA -0.113 4.191 4.320 -0.026 0.000 0.208 74 K C 2.446 179.010 176.600 -0.060 0.000 1.048 74 K CA 0.904 57.171 56.287 -0.033 0.000 0.929 74 K CB -0.110 32.356 32.500 -0.057 0.000 0.713 74 K HN 0.178 nan 8.250 nan 0.000 0.439 75 L N 0.534 121.696 121.223 -0.101 0.000 1.994 75 L HA -0.200 4.124 4.340 -0.026 0.000 0.208 75 L C 2.660 179.489 176.870 -0.068 0.000 1.071 75 L CA 0.925 55.712 54.840 -0.089 0.000 0.745 75 L CB -0.447 41.538 42.059 -0.123 0.000 0.892 75 L HN 0.226 nan 8.230 nan 0.000 0.431 76 M N -0.391 119.159 119.600 -0.084 0.000 2.082 76 M HA -0.296 4.168 4.480 -0.026 0.000 0.258 76 M C 1.960 178.217 176.300 -0.071 0.000 1.069 76 M CA 1.956 57.203 55.300 -0.088 0.000 1.102 76 M CB -1.277 31.243 32.600 -0.133 0.000 1.336 76 M HN 0.258 nan 8.290 nan 0.000 0.404 77 D N 0.220 120.585 120.400 -0.057 0.000 2.144 77 D HA -0.100 4.524 4.640 -0.026 0.000 0.199 77 D C 2.138 178.418 176.300 -0.035 0.000 0.984 77 D CA 0.878 54.854 54.000 -0.039 0.000 0.834 77 D CB 0.053 40.840 40.800 -0.021 0.000 0.955 77 D HN 0.301 nan 8.370 nan 0.000 0.465 78 L N -0.256 120.947 121.223 -0.033 0.000 2.201 78 L HA -0.055 4.269 4.340 -0.026 0.000 0.212 78 L C 1.607 178.457 176.870 -0.035 0.000 1.105 78 L CA 0.831 55.657 54.840 -0.025 0.000 0.775 78 L CB -0.102 41.946 42.059 -0.019 0.000 0.913 78 L HN 0.015 nan 8.230 nan 0.000 0.440 79 S N -0.550 115.119 115.700 -0.052 0.000 2.597 79 S HA 0.118 4.572 4.470 -0.026 0.000 0.224 79 S C 1.677 176.220 174.600 -0.095 0.000 0.955 79 S CA -0.218 57.935 58.200 -0.079 0.000 0.933 79 S CB 0.214 63.371 63.200 -0.072 0.000 0.788 79 S HN 0.294 nan 8.310 nan 0.000 0.488 80 I N 2.129 122.657 120.570 -0.070 0.000 2.264 80 I HA -0.203 3.951 4.170 -0.026 0.000 0.248 80 I C 0.685 176.759 176.117 -0.072 0.000 1.111 80 I CA 1.307 62.569 61.300 -0.063 0.000 1.382 80 I CB 0.083 38.057 38.000 -0.042 0.000 1.060 80 I HN 0.244 nan 8.210 nan 0.000 0.418 81 N N 0.751 119.401 118.700 -0.083 0.000 2.205 81 N HA 0.094 4.818 4.740 -0.026 0.000 0.201 81 N C -0.173 175.196 175.510 -0.235 0.000 1.128 81 N CA 0.100 53.099 53.050 -0.084 0.000 0.867 81 N CB 0.251 38.733 38.487 -0.008 0.000 0.996 81 N HN 0.245 nan 8.380 nan 0.000 0.503 82 K N 1.815 121.980 120.400 -0.390 0.000 2.336 82 K HA 0.070 4.374 4.320 -0.026 0.000 0.290 82 K C -0.048 176.140 176.600 -0.687 0.000 1.067 82 K CA -0.216 55.510 56.287 -0.936 0.000 0.962 82 K CB 0.177 32.306 32.500 -0.618 0.000 1.008 82 K HN -0.051 nan 8.250 nan 0.000 0.467 83 N N 2.683 120.930 118.700 -0.756 0.000 2.420 83 N HA -0.059 4.665 4.740 -0.026 0.000 0.262 83 N C 0.356 175.831 175.510 -0.058 0.000 1.144 83 N CA -0.238 52.712 53.050 -0.168 0.000 0.952 83 N CB 0.399 38.929 38.487 0.072 0.000 1.081 83 N HN 0.602 nan 8.380 nan 0.000 0.480 84 W N 5.264 126.454 121.300 -0.183 0.000 2.363 84 W HA -0.109 4.534 4.660 -0.028 0.000 0.296 84 W C 1.496 177.923 176.519 -0.154 0.000 1.212 84 W CA 0.667 57.921 57.345 -0.152 0.000 1.260 84 W CB -0.170 29.202 29.460 -0.147 0.000 1.131 84 W HN 0.611 nan 8.180 nan 0.000 0.530 85 I N 0.752 121.181 120.570 -0.235 0.000 2.830 85 I HA -0.092 4.063 4.170 -0.026 0.000 0.263 85 I C 0.429 176.273 176.117 -0.455 0.000 1.230 85 I CA 1.146 62.103 61.300 -0.573 0.000 1.480 85 I CB -0.681 36.853 38.000 -0.778 0.000 1.095 85 I HN -0.208 nan 8.210 nan 0.000 0.455 86 D N 0.383 120.650 120.400 -0.223 0.000 2.494 86 D HA 0.061 4.686 4.640 -0.026 0.000 0.217 86 D C 1.043 177.265 176.300 -0.131 0.000 1.153 86 D CA -0.018 53.918 54.000 -0.106 0.000 0.954 86 D CB 0.690 41.552 40.800 0.104 0.000 1.034 86 D HN -0.099 nan 8.370 nan 0.000 0.518 87 K N 1.268 121.472 120.400 -0.327 0.000 2.486 87 K HA 0.020 4.324 4.320 -0.026 0.000 0.194 87 K C 1.481 177.887 176.600 -0.322 0.000 1.033 87 K CA 0.443 56.483 56.287 -0.411 0.000 1.004 87 K CB 0.326 32.392 32.500 -0.724 0.000 0.798 87 K HN 0.429 nan 8.250 nan 0.000 0.495 88 E N -0.470 119.591 120.200 -0.232 0.000 2.079 88 E HA -0.087 4.248 4.350 -0.026 0.000 0.191 88 E C 1.345 177.854 176.600 -0.151 0.000 0.961 88 E CA 0.412 56.748 56.400 -0.107 0.000 0.823 88 E CB 0.235 29.920 29.700 -0.024 0.000 0.789 88 E HN 0.098 nan 8.360 nan 0.000 0.459 89 E N -0.408 119.620 120.200 -0.285 0.000 2.216 89 E HA -0.090 4.244 4.350 -0.026 0.000 0.192 89 E C -0.343 175.876 176.600 -0.635 0.000 0.988 89 E CA 0.829 56.909 56.400 -0.533 0.000 0.834 89 E CB 0.179 29.389 29.700 -0.816 0.000 0.772 89 E HN 0.217 nan 8.360 nan 0.000 0.479 90 Y N -0.124 120.138 120.300 -0.064 0.000 2.638 90 Y HA 0.317 4.852 4.550 -0.026 0.000 0.367 90 Y C -1.860 173.995 175.900 -0.076 0.000 1.001 90 Y CA -2.381 55.684 58.100 -0.057 0.000 1.133 90 Y CB 1.096 39.524 38.460 -0.054 0.000 1.199 90 Y HN 0.075 nan 8.280 nan 0.000 0.642 91 P HA -0.150 nan 4.420 nan 0.000 0.223 91 P C 1.353 178.657 177.300 0.007 0.000 1.151 91 P CA 1.095 64.189 63.100 -0.010 0.000 0.787 91 P CB 0.724 32.421 31.700 -0.004 0.000 0.788 92 Q N 0.252 120.072 119.800 0.033 0.000 2.123 92 Q HA 0.013 4.338 4.340 -0.026 0.000 0.196 92 Q C 2.419 178.427 176.000 0.013 0.000 0.958 92 Q CA 1.470 57.288 55.803 0.025 0.000 0.841 92 Q CB -1.035 27.728 28.738 0.041 0.000 0.915 92 Q HN 0.034 nan 8.270 nan 0.000 0.455 93 S N 0.276 116.000 115.700 0.041 0.000 2.359 93 S HA -0.185 4.270 4.470 -0.026 0.000 0.224 93 S C 1.868 176.476 174.600 0.013 0.000 1.035 93 S CA 1.149 59.367 58.200 0.030 0.000 1.018 93 S CB -0.559 62.666 63.200 0.042 0.000 0.876 93 S HN 0.578 nan 8.310 nan 0.000 0.448 94 A N 1.517 124.327 122.820 -0.016 0.000 1.908 94 A HA -0.005 4.300 4.320 -0.026 0.000 0.218 94 A C 2.345 179.909 177.584 -0.034 0.000 1.181 94 A CA 1.938 53.934 52.037 -0.068 0.000 0.627 94 A CB -1.178 17.741 19.000 -0.135 0.000 0.818 94 A HN 0.538 nan 8.150 nan 0.000 0.445 95 A N 0.065 122.865 122.820 -0.032 0.000 1.845 95 A HA -0.121 4.183 4.320 -0.026 0.000 0.215 95 A C 2.130 179.671 177.584 -0.071 0.000 1.195 95 A CA 1.575 53.592 52.037 -0.033 0.000 0.616 95 A CB -0.730 18.255 19.000 -0.026 0.000 0.832 95 A HN 0.495 nan 8.150 nan 0.000 0.443 96 I N -0.120 120.368 120.570 -0.137 0.000 2.194 96 I HA -0.328 3.827 4.170 -0.026 0.000 0.246 96 I C 2.328 178.352 176.117 -0.154 0.000 1.093 96 I CA 2.130 63.235 61.300 -0.325 0.000 1.355 96 I CB -0.562 37.225 38.000 -0.355 0.000 1.046 96 I HN 0.520 nan 8.210 nan 0.000 0.413 97 D N 1.182 121.600 120.400 0.029 0.000 2.092 97 D HA -0.202 4.422 4.640 -0.026 0.000 0.193 97 D C 2.266 178.684 176.300 0.197 0.000 0.994 97 D CA 1.509 55.634 54.000 0.209 0.000 0.828 97 D CB -0.114 40.861 40.800 0.292 0.000 0.963 97 D HN 0.235 nan 8.370 nan 0.000 0.450 98 L N -0.266 121.023 121.223 0.111 0.000 2.083 98 L HA -0.133 4.192 4.340 -0.026 0.000 0.209 98 L C 2.804 179.722 176.870 0.081 0.000 1.083 98 L CA 1.027 55.931 54.840 0.106 0.000 0.752 98 L CB -0.390 41.706 42.059 0.063 0.000 0.899 98 L HN 0.095 nan 8.230 nan 0.000 0.433 99 R N -0.823 119.697 120.500 0.034 0.000 2.082 99 R HA -0.200 4.124 4.340 -0.026 0.000 0.234 99 R C 2.442 178.795 176.300 0.088 0.000 1.136 99 R CA 1.974 58.100 56.100 0.044 0.000 0.935 99 R CB -0.862 29.433 30.300 -0.008 0.000 0.842 99 R HN 0.401 nan 8.270 nan 0.000 0.430 100 C N 0.115 119.483 119.300 0.114 0.000 2.385 100 C HA -0.137 4.307 4.460 -0.026 0.000 0.275 100 C C 2.739 177.664 174.990 -0.108 0.000 1.207 100 C CA 0.736 59.803 59.018 0.081 0.000 1.760 100 C CB -0.890 26.891 27.740 0.068 0.000 2.051 100 C HN 0.351 nan 8.230 nan 0.000 0.467 101 V N 2.013 121.946 119.914 0.031 0.000 2.250 101 V HA -0.307 3.797 4.120 -0.026 0.000 0.250 101 V C 2.265 178.322 176.094 -0.061 0.000 1.060 101 V CA 2.419 64.750 62.300 0.052 0.000 1.030 101 V CB -0.756 31.187 31.823 0.201 0.000 0.643 101 V HN 0.561 nan 8.190 nan 0.000 0.445 102 N N -0.066 118.616 118.700 -0.030 0.000 2.043 102 N HA -0.177 4.548 4.740 -0.026 0.000 0.193 102 N C 1.838 177.259 175.510 -0.148 0.000 1.037 102 N CA 2.009 55.019 53.050 -0.067 0.000 0.851 102 N CB -0.406 38.067 38.487 -0.023 0.000 1.027 102 N HN 0.470 nan 8.380 nan 0.000 0.422 103 M N 0.384 119.900 119.600 -0.140 0.000 2.117 103 M HA -0.104 4.360 4.480 -0.026 0.000 0.262 103 M C 2.184 178.217 176.300 -0.444 0.000 1.065 103 M CA 1.097 56.259 55.300 -0.230 0.000 1.114 103 M CB -0.342 32.176 32.600 -0.137 0.000 1.361 103 M HN -0.087 nan 8.290 nan 0.000 0.408 104 V N 0.611 120.212 119.914 -0.522 0.000 2.307 104 V HA -0.233 3.872 4.120 -0.026 0.000 0.245 104 V C 2.752 178.329 176.094 -0.861 0.000 1.045 104 V CA 1.936 63.720 62.300 -0.861 0.000 1.024 104 V CB -1.340 29.917 31.823 -0.942 0.000 0.651 104 V HN 0.515 nan 8.190 nan 0.000 0.449 105 A N 0.434 122.973 122.820 -0.468 0.000 1.884 105 A HA -0.385 3.919 4.320 -0.026 0.000 0.219 105 A C 2.052 179.481 177.584 -0.259 0.000 1.197 105 A CA 2.654 54.534 52.037 -0.262 0.000 0.637 105 A CB -0.915 17.982 19.000 -0.173 0.000 0.827 105 A HN 0.628 nan 8.150 nan 0.000 0.450 106 D N -0.811 119.415 120.400 -0.289 0.000 2.104 106 D HA -0.154 4.471 4.640 -0.026 0.000 0.194 106 D C 1.708 177.782 176.300 -0.376 0.000 0.994 106 D CA 1.345 55.179 54.000 -0.277 0.000 0.830 106 D CB -0.282 40.379 40.800 -0.232 0.000 0.959 106 D HN 0.239 nan 8.370 nan 0.000 0.452 107 L N -0.512 120.424 121.223 -0.480 0.000 2.263 107 L HA -0.102 4.222 4.340 -0.026 0.000 0.216 107 L C 0.926 177.598 176.870 -0.329 0.000 1.111 107 L CA 1.136 55.669 54.840 -0.512 0.000 0.773 107 L CB -0.214 41.432 42.059 -0.689 0.000 0.906 107 L HN 0.293 nan 8.230 nan 0.000 0.439 108 W N -1.166 119.899 121.300 -0.392 0.000 3.132 108 W HA 0.262 4.907 4.660 -0.026 0.000 0.364 108 W C 0.545 176.985 176.519 -0.132 0.000 1.129 108 W CA -0.434 56.716 57.345 -0.325 0.000 1.815 108 W CB -0.664 28.702 29.460 -0.156 0.000 1.099 108 W HN 0.254 nan 8.180 nan 0.000 0.605 109 H N -1.082 118.011 119.070 0.039 0.000 2.839 109 H HA -0.141 4.399 4.556 -0.026 0.000 0.298 109 H C 0.843 176.159 175.328 -0.019 0.000 1.224 109 H CA 0.877 56.912 56.048 -0.022 0.000 1.144 109 H CB -1.745 27.970 29.762 -0.079 0.000 1.372 109 H HN 0.085 nan 8.280 nan 0.000 0.408 110 A N 1.582 124.347 122.820 -0.093 0.000 2.511 110 A HA 0.334 4.638 4.320 -0.026 0.000 0.242 110 A C -1.377 176.061 177.584 -0.244 0.000 1.069 110 A CA -0.836 50.891 52.037 -0.516 0.000 0.763 110 A CB 0.226 18.808 19.000 -0.698 0.000 1.001 110 A HN 0.069 nan 8.150 nan 0.000 0.498 111 P HA 0.115 nan 4.420 nan 0.000 0.264 111 P C 0.108 177.346 177.300 -0.104 0.000 1.179 111 P CA 0.619 63.653 63.100 -0.111 0.000 0.763 111 P CB 0.215 31.862 31.700 -0.089 0.000 0.806 112 A N 5.615 128.396 122.820 -0.066 0.000 2.573 112 A HA 0.192 4.496 4.320 -0.026 0.000 0.250 112 A C -1.651 175.902 177.584 -0.051 0.000 1.049 112 A CA -0.547 51.457 52.037 -0.055 0.000 0.767 112 A CB -1.432 17.547 19.000 -0.036 0.000 0.965 112 A HN 0.401 nan 8.150 nan 0.000 0.514 113 P HA 0.237 nan 4.420 nan 0.000 0.275 113 P C 0.428 177.717 177.300 -0.019 0.000 1.228 113 P CA -0.453 62.627 63.100 -0.034 0.000 0.786 113 P CB 0.773 32.457 31.700 -0.026 0.000 0.927 114 K N 1.733 122.126 120.400 -0.013 0.000 2.020 114 K HA -0.194 4.110 4.320 -0.026 0.000 0.212 114 K C 1.339 177.937 176.600 -0.004 0.000 1.050 114 K CA 2.153 58.435 56.287 -0.008 0.000 0.929 114 K CB -0.283 32.214 32.500 -0.005 0.000 0.714 114 K HN 0.576 nan 8.250 nan 0.000 0.443 115 N N -1.514 117.186 118.700 0.000 0.000 2.205 115 N HA 0.097 4.822 4.740 -0.026 0.000 0.201 115 N C 0.880 176.393 175.510 0.006 0.000 1.128 115 N CA 0.736 53.788 53.050 0.004 0.000 0.867 115 N CB 1.208 39.700 38.487 0.008 0.000 0.996 115 N HN 0.310 nan 8.380 nan 0.000 0.503 116 G N -0.520 108.282 108.800 0.003 0.000 2.238 116 G HA2 -0.246 3.699 3.960 -0.026 0.000 0.217 116 G HA3 -0.246 3.699 3.960 -0.026 0.000 0.217 116 G C -0.297 174.608 174.900 0.008 0.000 0.996 116 G CA 0.010 45.112 45.100 0.004 0.000 0.632 116 G HN 0.550 nan 8.290 nan 0.000 0.503 117 Q N 1.171 120.980 119.800 0.016 0.000 2.341 117 Q HA 0.791 5.115 4.340 -0.026 0.000 0.268 117 Q C 0.208 176.228 176.000 0.033 0.000 1.013 117 Q CA 0.387 56.207 55.803 0.029 0.000 0.798 117 Q CB 1.256 30.018 28.738 0.042 0.000 1.253 117 Q HN 1.050 nan 8.270 nan 0.000 0.457 118 A N 3.026 125.865 122.820 0.032 0.000 2.386 118 A HA 0.454 4.759 4.320 -0.026 0.000 0.248 118 A C -0.510 177.135 177.584 0.102 0.000 1.082 118 A CA -0.484 51.573 52.037 0.034 0.000 0.789 118 A CB 0.592 19.588 19.000 -0.006 0.000 1.025 118 A HN 0.592 nan 8.150 nan 0.000 0.490 119 V N 2.354 122.346 119.914 0.130 0.000 2.338 119 V HA 0.577 4.681 4.120 -0.026 0.000 0.255 119 V C 0.858 177.206 176.094 0.423 0.000 1.082 119 V CA 0.838 63.282 62.300 0.239 0.000 0.951 119 V CB -0.450 31.505 31.823 0.219 0.000 1.102 119 V HN 1.274 nan 8.190 nan 0.000 0.489 120 G N 2.702 111.766 108.800 0.441 0.000 2.550 120 G HA2 0.651 4.595 3.960 -0.026 0.000 0.293 120 G HA3 0.651 4.595 3.960 -0.026 0.000 0.293 120 G C -1.162 174.044 174.900 0.509 0.000 1.402 120 G CA -0.208 45.210 45.100 0.530 0.000 0.784 120 G HN 0.544 nan 8.290 nan 0.000 0.482 121 T N -0.651 114.209 114.554 0.510 0.000 2.894 121 T HA 0.465 4.799 4.350 -0.026 0.000 0.309 121 T C -0.636 174.283 174.700 0.364 0.000 1.208 121 T CA -0.711 61.668 62.100 0.465 0.000 1.016 121 T CB 1.612 70.761 68.868 0.469 0.000 1.192 121 T HN 0.701 nan 8.240 nan 0.000 0.491 122 N N 1.173 120.012 118.700 0.233 0.000 2.444 122 N HA 0.397 5.121 4.740 -0.026 0.000 0.255 122 N C -0.243 175.013 175.510 -0.423 0.000 1.255 122 N CA 0.400 53.226 53.050 -0.373 0.000 0.933 122 N CB 0.874 39.001 38.487 -0.600 0.000 1.143 122 N HN 0.873 nan 8.380 nan 0.000 0.453 123 T N -1.033 113.168 114.554 -0.587 0.000 2.754 123 T HA 0.337 4.671 4.350 -0.026 0.000 0.296 123 T C 1.214 175.640 174.700 -0.456 0.000 1.205 123 T CA -0.811 61.025 62.100 -0.440 0.000 1.009 123 T CB 0.603 69.331 68.868 -0.233 0.000 1.368 123 T HN 0.236 nan 8.240 nan 0.000 0.509 124 I N 0.686 121.075 120.570 -0.302 0.000 2.500 124 I HA 0.298 4.452 4.170 -0.026 0.000 0.252 124 I C 1.473 177.541 176.117 -0.080 0.000 1.142 124 I CA 1.436 62.614 61.300 -0.204 0.000 1.451 124 I CB -1.142 36.777 38.000 -0.135 0.000 1.093 124 I HN 1.013 nan 8.210 nan 0.000 0.430 125 G N -1.220 107.527 108.800 -0.088 0.000 2.489 125 G HA2 0.234 4.179 3.960 -0.026 0.000 0.305 125 G HA3 0.234 4.179 3.960 -0.026 0.000 0.305 125 G C 0.108 174.968 174.900 -0.066 0.000 1.311 125 G CA 0.046 45.134 45.100 -0.021 0.000 0.813 125 G HN -0.149 nan 8.290 nan 0.000 0.480 126 S N -0.416 115.265 115.700 -0.032 0.000 2.406 126 S HA -0.030 4.424 4.470 -0.026 0.000 0.228 126 S C 2.622 177.177 174.600 -0.074 0.000 1.020 126 S CA 1.640 59.830 58.200 -0.018 0.000 0.965 126 S CB -0.241 62.974 63.200 0.025 0.000 0.798 126 S HN 0.532 nan 8.310 nan 0.000 0.488 127 S N 1.150 116.816 115.700 -0.057 0.000 2.368 127 S HA -0.230 4.225 4.470 -0.026 0.000 0.226 127 S C 1.947 176.475 174.600 -0.120 0.000 1.044 127 S CA 1.617 59.760 58.200 -0.095 0.000 1.062 127 S CB -0.361 62.828 63.200 -0.019 0.000 0.931 127 S HN 0.630 nan 8.310 nan 0.000 0.440 128 E N 0.510 120.662 120.200 -0.080 0.000 2.047 128 E HA -0.125 4.209 4.350 -0.026 0.000 0.191 128 E C 2.201 178.723 176.600 -0.130 0.000 0.987 128 E CA 0.944 57.292 56.400 -0.087 0.000 0.799 128 E CB -0.277 29.373 29.700 -0.083 0.000 0.752 128 E HN 0.475 nan 8.360 nan 0.000 0.449 129 A N 0.601 123.356 122.820 -0.109 0.000 1.948 129 A HA -0.233 4.072 4.320 -0.026 0.000 0.220 129 A C 2.471 179.960 177.584 -0.157 0.000 1.177 129 A CA 1.617 53.608 52.037 -0.076 0.000 0.636 129 A CB -0.960 18.042 19.000 0.004 0.000 0.815 129 A HN 0.513 nan 8.150 nan 0.000 0.449 130 C N -0.419 118.705 119.300 -0.292 0.000 2.489 130 C HA -0.107 4.337 4.460 -0.026 0.000 0.279 130 C C 3.006 177.507 174.990 -0.815 0.000 1.266 130 C CA 1.257 59.893 59.018 -0.637 0.000 1.707 130 C CB -1.034 26.084 27.740 -1.035 0.000 2.059 130 C HN 0.675 nan 8.230 nan 0.000 0.481 131 M N 0.788 120.015 119.600 -0.622 0.000 2.082 131 M HA -0.163 4.301 4.480 -0.026 0.000 0.258 131 M C 2.101 178.117 176.300 -0.474 0.000 1.069 131 M CA 1.922 56.862 55.300 -0.601 0.000 1.102 131 M CB -1.576 30.838 32.600 -0.310 0.000 1.336 131 M HN 0.368 nan 8.290 nan 0.000 0.404 132 L N 0.391 121.457 121.223 -0.262 0.000 2.012 132 L HA -0.159 4.166 4.340 -0.026 0.000 0.210 132 L C 2.932 179.973 176.870 0.285 0.000 1.073 132 L CA 1.585 56.409 54.840 -0.027 0.000 0.748 132 L CB -1.541 40.495 42.059 -0.040 0.000 0.891 132 L HN 0.446 nan 8.230 nan 0.000 0.431 133 G N -0.371 108.425 108.800 -0.006 0.000 2.421 133 G HA2 -0.200 3.744 3.960 -0.026 0.000 0.216 133 G HA3 -0.200 3.744 3.960 -0.026 0.000 0.216 133 G C 1.572 176.377 174.900 -0.159 0.000 1.171 133 G CA 0.772 45.809 45.100 -0.105 0.000 0.775 133 G HN 0.493 nan 8.290 nan 0.000 0.543 134 G N 0.537 109.030 108.800 -0.511 0.000 2.418 134 G HA2 -0.209 3.735 3.960 -0.026 0.000 0.217 134 G HA3 -0.209 3.735 3.960 -0.026 0.000 0.217 134 G C 1.894 176.740 174.900 -0.089 0.000 1.158 134 G CA 0.998 45.676 45.100 -0.703 0.000 0.771 134 G HN 0.391 nan 8.290 nan 0.000 0.545 135 M N 0.607 120.192 119.600 -0.025 0.000 2.117 135 M HA -0.037 4.427 4.480 -0.026 0.000 0.262 135 M C 3.044 179.563 176.300 0.366 0.000 1.065 135 M CA 1.442 56.870 55.300 0.214 0.000 1.114 135 M CB -0.199 32.487 32.600 0.145 0.000 1.361 135 M HN 0.352 nan 8.290 nan 0.000 0.408 136 A N -0.083 122.907 122.820 0.282 0.000 1.898 136 A HA -0.160 4.145 4.320 -0.026 0.000 0.216 136 A C 2.121 179.895 177.584 0.316 0.000 1.181 136 A CA 1.297 53.462 52.037 0.213 0.000 0.620 136 A CB -0.586 18.490 19.000 0.127 0.000 0.819 136 A HN 0.429 nan 8.150 nan 0.000 0.442 137 M N -0.760 119.025 119.600 0.308 0.000 2.082 137 M HA -0.228 4.236 4.480 -0.026 0.000 0.258 137 M C 2.342 178.843 176.300 0.334 0.000 1.069 137 M CA 2.260 57.728 55.300 0.281 0.000 1.102 137 M CB -0.357 32.356 32.600 0.190 0.000 1.336 137 M HN 0.514 nan 8.290 nan 0.000 0.404 138 K N -0.489 120.148 120.400 0.396 0.000 2.057 138 K HA -0.203 4.102 4.320 -0.026 0.000 0.206 138 K C 1.995 178.865 176.600 0.449 0.000 1.050 138 K CA 1.240 57.786 56.287 0.431 0.000 0.935 138 K CB -0.141 32.646 32.500 0.479 0.000 0.715 138 K HN 0.454 nan 8.250 nan 0.000 0.439 139 W N 1.436 122.873 121.300 0.228 0.000 2.381 139 W HA -0.131 4.514 4.660 -0.025 0.000 0.301 139 W C 2.084 178.686 176.519 0.138 0.000 1.205 139 W CA 1.036 58.476 57.345 0.159 0.000 1.285 139 W CB -0.045 29.456 29.460 0.069 0.000 1.133 139 W HN 0.180 nan 8.180 nan 0.000 0.521 140 R N -0.886 119.816 120.500 0.336 0.000 2.070 140 R HA -0.226 4.098 4.340 -0.026 0.000 0.233 140 R C 1.981 178.402 176.300 0.203 0.000 1.137 140 R CA 2.098 58.333 56.100 0.225 0.000 0.945 140 R CB -1.348 29.081 30.300 0.214 0.000 0.845 140 R HN 0.163 nan 8.270 nan 0.000 0.430 141 W N 2.000 123.352 121.300 0.086 0.000 2.301 141 W HA -0.258 4.386 4.660 -0.026 0.000 0.325 141 W C 2.262 178.787 176.519 0.010 0.000 1.250 141 W CA 1.488 58.866 57.345 0.055 0.000 1.261 141 W CB -0.277 29.225 29.460 0.070 0.000 1.157 141 W HN -0.077 nan 8.180 nan 0.000 0.473 142 R N 0.456 120.964 120.500 0.014 0.000 2.112 142 R HA -0.233 4.091 4.340 -0.026 0.000 0.242 142 R C 2.360 178.470 176.300 -0.317 0.000 1.137 142 R CA 2.318 58.230 56.100 -0.313 0.000 0.944 142 R CB -0.765 29.394 30.300 -0.235 0.000 0.857 142 R HN 0.265 nan 8.270 nan 0.000 0.435 143 K N -0.018 120.280 120.400 -0.171 0.000 2.009 143 K HA -0.176 4.128 4.320 -0.026 0.000 0.210 143 K C 2.227 178.743 176.600 -0.140 0.000 1.049 143 K CA 1.271 57.487 56.287 -0.119 0.000 0.929 143 K CB -0.229 32.256 32.500 -0.025 0.000 0.714 143 K HN 0.137 nan 8.250 nan 0.000 0.440 144 R N 0.082 120.503 120.500 -0.131 0.000 2.119 144 R HA -0.148 4.176 4.340 -0.026 0.000 0.246 144 R C 2.276 178.447 176.300 -0.215 0.000 1.146 144 R CA 1.587 57.607 56.100 -0.134 0.000 0.962 144 R CB -0.080 30.163 30.300 -0.095 0.000 0.863 144 R HN 0.206 nan 8.270 nan 0.000 0.442 145 M N -0.200 119.171 119.600 -0.382 0.000 2.254 145 M HA -0.086 4.378 4.480 -0.026 0.000 0.265 145 M C 1.701 177.824 176.300 -0.294 0.000 1.066 145 M CA 1.496 56.526 55.300 -0.449 0.000 1.123 145 M CB -0.501 31.566 32.600 -0.888 0.000 1.388 145 M HN 0.141 nan 8.290 nan 0.000 0.425 146 E N 0.379 120.428 120.200 -0.251 0.000 2.072 146 E HA -0.055 4.279 4.350 -0.026 0.000 0.190 146 E C 2.132 178.662 176.600 -0.117 0.000 0.982 146 E CA 1.033 57.336 56.400 -0.163 0.000 0.803 146 E CB -0.118 29.499 29.700 -0.139 0.000 0.755 146 E HN 0.448 nan 8.360 nan 0.000 0.453 147 A N 1.824 124.578 122.820 -0.110 0.000 1.870 147 A HA -0.319 3.985 4.320 -0.026 0.000 0.219 147 A C 2.438 179.979 177.584 -0.072 0.000 1.224 147 A CA 2.434 54.425 52.037 -0.077 0.000 0.650 147 A CB -1.159 17.800 19.000 -0.068 0.000 0.836 147 A HN 0.337 nan 8.150 nan 0.000 0.454 148 A N -2.299 120.469 122.820 -0.086 0.000 2.070 148 A HA 0.313 4.618 4.320 -0.026 0.000 0.220 148 A C 2.101 179.646 177.584 -0.066 0.000 1.159 148 A CA 1.642 53.636 52.037 -0.072 0.000 0.656 148 A CB -1.124 17.828 19.000 -0.079 0.000 0.800 148 A HN 2.321 nan 8.150 nan 0.000 0.453 149 G N -1.323 107.429 108.800 -0.079 0.000 2.132 149 G HA2 -0.218 3.727 3.960 -0.026 0.000 0.228 149 G HA3 -0.218 3.727 3.960 -0.026 0.000 0.228 149 G C 0.043 174.905 174.900 -0.063 0.000 1.000 149 G CA 0.492 45.554 45.100 -0.064 0.000 0.693 149 G HN 0.625 nan 8.290 nan 0.000 0.515 150 K N 0.166 120.513 120.400 -0.087 0.000 2.185 150 K HA 0.595 4.899 4.320 -0.026 0.000 0.240 150 K C -2.353 174.197 176.600 -0.083 0.000 0.983 150 K CA -2.108 54.136 56.287 -0.072 0.000 0.873 150 K CB 1.239 33.698 32.500 -0.068 0.000 1.118 150 K HN -0.012 nan 8.250 nan 0.000 0.441 151 P HA 0.010 nan 4.420 nan 0.000 0.269 151 P C -0.303 176.982 177.300 -0.026 0.000 1.209 151 P CA -0.050 63.041 63.100 -0.014 0.000 0.776 151 P CB 0.469 32.187 31.700 0.031 0.000 0.876 152 T N -3.246 111.300 114.554 -0.013 0.000 3.516 152 T HA 0.129 4.463 4.350 -0.026 0.000 0.300 152 T C 0.267 175.095 174.700 0.213 0.000 0.995 152 T CA -0.404 61.686 62.100 -0.017 0.000 0.982 152 T CB -0.546 68.176 68.868 -0.243 0.000 1.199 152 T HN 0.398 nan 8.240 nan 0.000 0.481 153 D N 0.780 121.300 120.400 0.199 0.000 2.407 153 D HA 0.071 4.695 4.640 -0.026 0.000 0.208 153 D C 0.491 176.887 176.300 0.159 0.000 1.083 153 D CA -0.291 53.802 54.000 0.155 0.000 0.844 153 D CB 0.318 41.169 40.800 0.086 0.000 0.967 153 D HN 0.357 nan 8.370 nan 0.000 0.506 154 K N 1.830 122.357 120.400 0.212 0.000 3.022 154 K HA 0.287 4.591 4.320 -0.026 0.000 0.178 154 K C -2.677 173.922 176.600 -0.001 0.000 1.089 154 K CA -1.384 54.967 56.287 0.107 0.000 0.916 154 K CB 1.816 34.372 32.500 0.094 0.000 1.159 154 K HN 0.113 nan 8.250 nan 0.000 0.592 155 P HA 0.081 nan 4.420 nan 0.000 0.279 155 P C -1.137 175.976 177.300 -0.311 0.000 1.239 155 P CA -0.398 62.350 63.100 -0.586 0.000 0.789 155 P CB 0.808 32.119 31.700 -0.648 0.000 0.933 156 N N 2.023 120.522 118.700 -0.335 0.000 2.380 156 N HA 0.549 5.274 4.740 -0.026 0.000 0.290 156 N C -1.403 174.009 175.510 -0.163 0.000 1.236 156 N CA -0.953 51.994 53.050 -0.172 0.000 0.780 156 N CB 1.066 39.488 38.487 -0.108 0.000 1.438 156 N HN 0.177 nan 8.380 nan 0.000 0.491 157 L N 1.337 122.518 121.223 -0.070 0.000 2.362 157 L HA 0.617 4.942 4.340 -0.026 0.000 0.275 157 L C -1.394 175.426 176.870 -0.084 0.000 0.998 157 L CA -0.883 53.927 54.840 -0.050 0.000 0.820 157 L CB 1.664 43.768 42.059 0.075 0.000 1.270 157 L HN 0.545 nan 8.230 nan 0.000 0.415 158 V N 4.804 124.647 119.914 -0.119 0.000 2.435 158 V HA 0.665 4.770 4.120 -0.026 0.000 0.290 158 V C 0.226 176.222 176.094 -0.164 0.000 1.030 158 V CA -0.314 61.912 62.300 -0.123 0.000 0.881 158 V CB 1.434 33.184 31.823 -0.122 0.000 0.983 158 V HN 1.023 nan 8.190 nan 0.000 0.445 159 C N 2.460 121.670 119.300 -0.150 0.000 3.284 159 C HA 0.948 5.392 4.460 -0.026 0.000 0.348 159 C C 0.498 175.429 174.990 -0.098 0.000 1.448 159 C CA -0.151 58.755 59.018 -0.186 0.000 1.223 159 C CB 1.141 28.691 27.740 -0.317 0.000 1.588 159 C HN 0.996 nan 8.230 nan 0.000 0.451 160 G N -0.307 108.446 108.800 -0.078 0.000 2.641 160 G HA2 0.723 4.667 3.960 -0.026 0.000 0.239 160 G HA3 0.723 4.667 3.960 -0.026 0.000 0.239 160 G C -2.467 172.473 174.900 0.068 0.000 1.402 160 G CA -0.927 44.187 45.100 0.023 0.000 1.046 160 G HN 0.830 nan 8.290 nan 0.000 0.565 161 P HA 0.105 nan 4.420 nan 0.000 0.252 161 P C 0.462 177.933 177.300 0.285 0.000 1.635 161 P CA -0.057 63.216 63.100 0.289 0.000 1.206 161 P CB -0.405 31.518 31.700 0.373 0.000 1.911 162 V N 0.033 120.061 119.914 0.189 0.000 3.003 162 V HA 0.229 4.334 4.120 -0.026 0.000 0.305 162 V C 0.754 176.987 176.094 0.232 0.000 1.078 162 V CA -0.804 61.575 62.300 0.132 0.000 1.083 162 V CB 0.452 32.288 31.823 0.021 0.000 1.039 162 V HN 0.280 nan 8.190 nan 0.000 0.481 163 Q N 1.176 121.090 119.800 0.191 0.000 2.417 163 Q HA 0.174 4.498 4.340 -0.026 0.000 0.241 163 Q C 1.124 177.321 176.000 0.329 0.000 1.008 163 Q CA 0.014 55.905 55.803 0.147 0.000 0.901 163 Q CB 1.085 29.849 28.738 0.042 0.000 1.259 163 Q HN 0.946 nan 8.270 nan 0.000 0.489 164 I N 2.355 123.144 120.570 0.364 0.000 2.229 164 I HA -0.413 3.741 4.170 -0.026 0.000 0.250 164 I C 2.249 178.509 176.117 0.239 0.000 1.096 164 I CA 2.030 63.536 61.300 0.344 0.000 1.358 164 I CB -0.108 37.937 38.000 0.074 0.000 1.047 164 I HN 0.909 nan 8.210 nan 0.000 0.422 165 C N -0.579 118.784 119.300 0.104 0.000 2.411 165 C HA -0.197 4.247 4.460 -0.026 0.000 0.279 165 C C 2.357 177.312 174.990 -0.058 0.000 1.288 165 C CA 0.187 59.191 59.018 -0.022 0.000 1.764 165 C CB -2.142 25.506 27.740 -0.154 0.000 1.974 165 C HN 0.704 nan 8.230 nan 0.000 0.498 166 W N 0.461 121.806 121.300 0.075 0.000 2.350 166 W HA -0.056 4.589 4.660 -0.026 0.000 0.289 166 W C 2.972 179.521 176.519 0.049 0.000 1.215 166 W CA 1.634 59.005 57.345 0.044 0.000 1.236 166 W CB -0.635 28.785 29.460 -0.066 0.000 1.130 166 W HN 0.499 nan 8.180 nan 0.000 0.541 167 H N 0.302 119.535 119.070 0.272 0.000 2.357 167 H HA -0.085 4.455 4.556 -0.026 0.000 0.301 167 H C 1.982 177.313 175.328 0.004 0.000 1.082 167 H CA 1.549 57.680 56.048 0.139 0.000 1.342 167 H CB -0.300 29.516 29.762 0.090 0.000 1.389 167 H HN 0.231 nan 8.280 nan 0.000 0.511 168 K N 0.422 120.837 120.400 0.025 0.000 1.987 168 K HA -0.197 4.108 4.320 -0.026 0.000 0.216 168 K C 2.140 178.627 176.600 -0.188 0.000 1.051 168 K CA 1.692 57.753 56.287 -0.377 0.000 0.942 168 K CB -0.600 31.759 32.500 -0.234 0.000 0.722 168 K HN 0.077 nan 8.250 nan 0.000 0.444 169 F N 1.926 121.931 119.950 0.092 0.000 2.045 169 F HA -0.371 4.140 4.527 -0.026 0.000 0.297 169 F C 2.265 178.308 175.800 0.405 0.000 1.114 169 F CA 1.825 60.053 58.000 0.379 0.000 1.207 169 F CB -0.837 38.215 39.000 0.086 0.000 0.964 169 F HN 0.116 nan 8.300 nan 0.000 0.486 170 A N 0.305 123.195 122.820 0.118 0.000 1.870 170 A HA -0.359 3.946 4.320 -0.026 0.000 0.219 170 A C 2.269 179.819 177.584 -0.056 0.000 1.224 170 A CA 2.712 54.745 52.037 -0.007 0.000 0.650 170 A CB -1.203 17.874 19.000 0.127 0.000 0.836 170 A HN 0.502 nan 8.150 nan 0.000 0.454 171 R N -1.684 118.782 120.500 -0.056 0.000 2.080 171 R HA -0.148 4.176 4.340 -0.026 0.000 0.236 171 R C 2.032 178.326 176.300 -0.009 0.000 1.137 171 R CA 2.030 58.091 56.100 -0.066 0.000 0.943 171 R CB -0.781 29.434 30.300 -0.141 0.000 0.846 171 R HN 0.619 nan 8.270 nan 0.000 0.431 172 Y N -1.559 118.707 120.300 -0.057 0.000 2.384 172 Y HA -0.206 4.328 4.550 -0.026 0.000 0.289 172 Y C 1.505 177.086 175.900 -0.533 0.000 1.152 172 Y CA 0.367 58.297 58.100 -0.284 0.000 1.258 172 Y CB -0.300 37.959 38.460 -0.335 0.000 0.979 172 Y HN 0.269 nan 8.280 nan 0.000 0.549 173 W N -0.111 121.130 121.300 -0.099 0.000 3.127 173 W HA 0.143 4.787 4.660 -0.027 0.000 0.344 173 W C -0.238 176.203 176.519 -0.130 0.000 1.151 173 W CA 0.105 57.348 57.345 -0.170 0.000 1.765 173 W CB 0.229 29.417 29.460 -0.454 0.000 1.085 173 W HN 0.057 nan 8.180 nan 0.000 0.596 174 D N 0.727 121.134 120.400 0.012 0.000 2.723 174 D HA -0.144 4.480 4.640 -0.026 0.000 0.236 174 D C -0.340 175.961 176.300 0.001 0.000 1.138 174 D CA 0.749 54.757 54.000 0.012 0.000 0.676 174 D CB -1.624 39.195 40.800 0.032 0.000 1.069 174 D HN -0.136 nan 8.370 nan 0.000 0.430 175 V N 0.483 120.370 119.914 -0.044 0.000 2.483 175 V HA 0.189 4.294 4.120 -0.026 0.000 0.295 175 V C 0.784 176.867 176.094 -0.018 0.000 1.035 175 V CA -0.730 61.543 62.300 -0.045 0.000 0.896 175 V CB 2.218 34.015 31.823 -0.043 0.000 0.986 175 V HN 0.071 nan 8.190 nan 0.000 0.447 176 E N 3.424 123.609 120.200 -0.025 0.000 2.217 176 E HA 0.186 4.520 4.350 -0.026 0.000 0.279 176 E C -1.105 175.495 176.600 0.001 0.000 1.068 176 E CA -0.665 55.730 56.400 -0.008 0.000 0.882 176 E CB 1.109 30.798 29.700 -0.018 0.000 1.039 176 E HN 0.491 nan 8.360 nan 0.000 0.418 177 L N 6.121 127.361 121.223 0.027 0.000 2.261 177 L HA 0.225 4.550 4.340 -0.026 0.000 0.289 177 L C -0.364 176.514 176.870 0.013 0.000 1.059 177 L CA 0.001 54.859 54.840 0.030 0.000 0.816 177 L CB 0.496 42.587 42.059 0.055 0.000 1.191 177 L HN 0.423 nan 8.230 nan 0.000 0.431 178 R N 4.489 124.981 120.500 -0.015 0.000 2.522 178 R HA 0.209 4.533 4.340 -0.026 0.000 0.290 178 R C -0.429 175.856 176.300 -0.026 0.000 1.216 178 R CA -0.188 55.902 56.100 -0.017 0.000 1.250 178 R CB 0.328 30.609 30.300 -0.031 0.000 1.143 178 R HN 0.602 nan 8.270 nan 0.000 0.553 179 E N 3.853 124.052 120.200 -0.002 0.000 2.152 179 E HA 0.079 4.413 4.350 -0.026 0.000 0.285 179 E C -0.550 176.058 176.600 0.014 0.000 1.043 179 E CA -0.775 55.625 56.400 -0.000 0.000 0.839 179 E CB 0.640 30.365 29.700 0.042 0.000 1.069 179 E HN 0.322 nan 8.360 nan 0.000 0.399 180 I N 8.147 128.718 120.570 0.001 0.000 2.581 180 I HA 0.040 4.195 4.170 -0.026 0.000 0.285 180 I C -1.800 174.327 176.117 0.016 0.000 1.129 180 I CA -1.328 59.975 61.300 0.005 0.000 1.397 180 I CB 0.326 38.327 38.000 0.001 0.000 1.399 180 I HN 0.480 nan 8.210 nan 0.000 0.537 181 P HA 0.142 nan 4.420 nan 0.000 0.275 181 P C -0.408 176.879 177.300 -0.022 0.000 1.227 181 P CA -0.497 62.604 63.100 0.003 0.000 0.781 181 P CB 0.718 32.418 31.700 -0.001 0.000 0.906 182 M N 3.304 122.881 119.600 -0.038 0.000 2.248 182 M HA 0.135 4.599 4.480 -0.026 0.000 0.337 182 M C 1.060 177.309 176.300 -0.085 0.000 1.121 182 M CA 0.845 56.092 55.300 -0.088 0.000 1.155 182 M CB 0.210 32.747 32.600 -0.105 0.000 1.514 182 M HN 0.414 nan 8.290 nan 0.000 0.452 183 R N 2.180 122.615 120.500 -0.108 0.000 2.680 183 R HA 0.607 4.931 4.340 -0.026 0.000 0.269 183 R C -3.290 172.955 176.300 -0.091 0.000 1.026 183 R CA -2.072 53.980 56.100 -0.080 0.000 0.889 183 R CB 0.532 30.801 30.300 -0.052 0.000 1.241 183 R HN 0.237 nan 8.270 nan 0.000 0.463 184 P HA 0.009 nan 4.420 nan 0.000 0.262 184 P C 0.576 177.845 177.300 -0.051 0.000 1.182 184 P CA 1.573 64.638 63.100 -0.059 0.000 0.761 184 P CB 0.519 32.195 31.700 -0.040 0.000 0.795 185 G N 2.383 111.154 108.800 -0.048 0.000 2.269 185 G HA2 -0.298 3.647 3.960 -0.026 0.000 0.277 185 G HA3 -0.298 3.647 3.960 -0.026 0.000 0.277 185 G C 0.218 175.099 174.900 -0.032 0.000 1.008 185 G CA 0.745 45.830 45.100 -0.025 0.000 0.774 185 G HN 0.684 nan 8.290 nan 0.000 0.511 186 Q N -1.144 118.607 119.800 -0.081 0.000 3.966 186 Q HA 0.512 4.836 4.340 -0.026 0.000 0.198 186 Q C 0.967 176.844 176.000 -0.205 0.000 0.872 186 Q CA -0.538 55.215 55.803 -0.083 0.000 0.767 186 Q CB -0.110 28.605 28.738 -0.038 0.000 1.516 186 Q HN 0.212 nan 8.270 nan 0.000 0.434 187 L N 1.220 122.169 121.223 -0.457 0.000 2.446 187 L HA 0.292 4.617 4.340 -0.026 0.000 0.219 187 L C -0.260 176.022 176.870 -0.981 0.000 1.116 187 L CA 0.548 54.874 54.840 -0.857 0.000 0.844 187 L CB 0.173 41.526 42.059 -1.177 0.000 0.970 187 L HN 0.381 nan 8.230 nan 0.000 0.457 188 F N -2.144 117.838 119.950 0.053 0.000 2.782 188 F HA 0.370 4.881 4.527 -0.026 0.000 0.366 188 F C 0.236 176.058 175.800 0.036 0.000 1.171 188 F CA -1.297 56.733 58.000 0.050 0.000 1.064 188 F CB 0.637 39.672 39.000 0.058 0.000 1.449 188 F HN -0.366 nan 8.300 nan 0.000 0.520 189 M N 3.242 122.990 119.600 0.247 0.000 2.156 189 M HA 0.215 4.679 4.480 -0.026 0.000 0.345 189 M C -0.909 175.469 176.300 0.130 0.000 1.398 189 M CA -0.385 54.988 55.300 0.123 0.000 1.148 189 M CB -0.141 32.497 32.600 0.064 0.000 1.663 189 M HN 0.617 nan 8.290 nan 0.000 0.464 190 D N 5.414 125.874 120.400 0.100 0.000 2.332 190 D HA 0.360 4.984 4.640 -0.026 0.000 0.252 190 D C -2.396 173.934 176.300 0.051 0.000 1.050 190 D CA -1.674 52.381 54.000 0.092 0.000 0.970 190 D CB 0.487 41.337 40.800 0.083 0.000 1.141 190 D HN 0.272 nan 8.370 nan 0.000 0.485 191 P HA -0.236 nan 4.420 nan 0.000 0.216 191 P C 1.458 178.762 177.300 0.006 0.000 1.167 191 P CA 1.804 64.918 63.100 0.023 0.000 0.914 191 P CB 0.146 31.865 31.700 0.033 0.000 0.793 192 K N -0.483 119.926 120.400 0.016 0.000 2.009 192 K HA -0.166 4.138 4.320 -0.026 0.000 0.210 192 K C 2.170 178.768 176.600 -0.004 0.000 1.049 192 K CA 1.697 57.991 56.287 0.011 0.000 0.929 192 K CB -0.235 32.276 32.500 0.019 0.000 0.714 192 K HN -0.031 nan 8.250 nan 0.000 0.440 193 R N 0.113 120.612 120.500 -0.001 0.000 2.235 193 R HA -0.016 4.308 4.340 -0.026 0.000 0.213 193 R C 2.200 178.479 176.300 -0.034 0.000 1.059 193 R CA 0.840 56.934 56.100 -0.011 0.000 0.997 193 R CB -0.108 30.191 30.300 -0.002 0.000 0.884 193 R HN 0.324 nan 8.270 nan 0.000 0.462 194 M N 0.464 120.037 119.600 -0.045 0.000 2.062 194 M HA -0.158 4.306 4.480 -0.026 0.000 0.259 194 M C 1.587 177.802 176.300 -0.143 0.000 1.076 194 M CA 1.717 56.966 55.300 -0.085 0.000 1.122 194 M CB 0.048 32.600 32.600 -0.081 0.000 1.312 194 M HN 0.051 nan 8.290 nan 0.000 0.412 195 I N 1.093 121.570 120.570 -0.155 0.000 2.300 195 I HA -0.307 3.847 4.170 -0.026 0.000 0.252 195 I C 2.072 178.095 176.117 -0.157 0.000 1.119 195 I CA 1.747 62.904 61.300 -0.239 0.000 1.384 195 I CB -1.530 36.407 38.000 -0.105 0.000 1.062 195 I HN 0.490 nan 8.210 nan 0.000 0.426 196 E N 0.633 120.790 120.200 -0.073 0.000 2.150 196 E HA -0.100 4.235 4.350 -0.026 0.000 0.193 196 E C 1.999 178.572 176.600 -0.044 0.000 0.985 196 E CA 1.140 57.521 56.400 -0.031 0.000 0.814 196 E CB -0.059 29.634 29.700 -0.011 0.000 0.752 196 E HN 0.480 nan 8.360 nan 0.000 0.466 197 A N 0.256 123.030 122.820 -0.077 0.000 2.251 197 A HA 0.078 4.382 4.320 -0.026 0.000 0.209 197 A C 0.604 178.128 177.584 -0.099 0.000 1.187 197 A CA -0.120 51.874 52.037 -0.071 0.000 0.823 197 A CB -0.038 18.923 19.000 -0.066 0.000 0.846 197 A HN 0.166 nan 8.150 nan 0.000 0.486 198 C N 0.979 120.179 119.300 -0.167 0.000 2.358 198 C HA 0.707 5.152 4.460 -0.026 0.000 0.342 198 C C -0.133 174.845 174.990 -0.020 0.000 1.234 198 C CA -0.464 58.437 59.018 -0.194 0.000 1.969 198 C CB 0.882 28.320 27.740 -0.504 0.000 2.346 198 C HN 0.775 nan 8.230 nan 0.000 0.525 199 D N 0.192 120.639 120.400 0.079 0.000 2.946 199 D HA 0.226 4.851 4.640 -0.026 0.000 0.337 199 D C 0.060 176.492 176.300 0.219 0.000 1.332 199 D CA -0.635 53.484 54.000 0.198 0.000 0.935 199 D CB 0.124 41.007 40.800 0.138 0.000 1.440 199 D HN 0.381 nan 8.370 nan 0.000 0.540 200 E N -0.611 119.726 120.200 0.227 0.000 2.338 200 E HA 0.008 4.342 4.350 -0.026 0.000 0.197 200 E C 0.715 177.592 176.600 0.463 0.000 1.007 200 E CA 0.682 57.255 56.400 0.289 0.000 0.849 200 E CB -0.372 29.457 29.700 0.214 0.000 0.774 200 E HN 0.260 nan 8.360 nan 0.000 0.506 201 N N 0.497 119.386 118.700 0.315 0.000 2.383 201 N HA 0.005 4.729 4.740 -0.026 0.000 0.192 201 N C -0.444 174.919 175.510 -0.245 0.000 1.141 201 N CA 0.348 53.550 53.050 0.252 0.000 0.851 201 N CB 0.436 39.009 38.487 0.142 0.000 0.976 201 N HN 0.040 nan 8.380 nan 0.000 0.465 202 T N 1.925 116.410 114.554 -0.115 0.000 2.737 202 T HA 0.164 4.498 4.350 -0.026 0.000 0.296 202 T C 1.974 176.451 174.700 -0.371 0.000 0.922 202 T CA -0.393 61.571 62.100 -0.227 0.000 1.079 202 T CB 0.632 69.450 68.868 -0.084 0.000 0.892 202 T HN 0.210 nan 8.240 nan 0.000 0.514 203 I N 1.084 121.316 120.570 -0.563 0.000 2.394 203 I HA 0.332 4.486 4.170 -0.026 0.000 0.251 203 I C 0.997 177.102 176.117 -0.020 0.000 1.136 203 I CA 0.365 61.470 61.300 -0.324 0.000 1.425 203 I CB -0.121 37.747 38.000 -0.219 0.000 1.079 203 I HN 0.662 nan 8.210 nan 0.000 0.425 204 G N -0.034 108.734 108.800 -0.054 0.000 2.328 204 G HA2 0.434 4.379 3.960 -0.026 0.000 0.295 204 G HA3 0.434 4.379 3.960 -0.026 0.000 0.295 204 G C -1.785 173.069 174.900 -0.076 0.000 1.413 204 G CA -0.446 44.642 45.100 -0.019 0.000 0.817 204 G HN -0.067 nan 8.290 nan 0.000 0.546 205 V N -0.001 119.864 119.914 -0.081 0.000 2.459 205 V HA 0.612 4.716 4.120 -0.026 0.000 0.295 205 V C -0.185 175.814 176.094 -0.157 0.000 1.029 205 V CA -0.617 61.608 62.300 -0.126 0.000 0.874 205 V CB 1.694 33.450 31.823 -0.111 0.000 0.985 205 V HN 0.725 nan 8.190 nan 0.000 0.438 206 V N 7.348 127.109 119.914 -0.256 0.000 2.266 206 V HA 0.334 4.438 4.120 -0.026 0.000 0.271 206 V C -2.386 173.529 176.094 -0.298 0.000 1.032 206 V CA -1.683 60.400 62.300 -0.361 0.000 0.806 206 V CB 1.283 32.610 31.823 -0.826 0.000 1.052 206 V HN 0.729 nan 8.190 nan 0.000 0.449 207 P HA 0.274 nan 4.420 nan 0.000 0.279 207 P C -0.125 177.107 177.300 -0.113 0.000 1.239 207 P CA -0.023 63.003 63.100 -0.122 0.000 0.789 207 P CB 0.643 32.299 31.700 -0.073 0.000 0.933 208 T N 3.437 117.942 114.554 -0.082 0.000 2.762 208 T HA 0.238 4.572 4.350 -0.026 0.000 0.303 208 T C -0.254 174.425 174.700 -0.036 0.000 0.977 208 T CA -0.003 62.066 62.100 -0.051 0.000 0.961 208 T CB -0.565 68.276 68.868 -0.044 0.000 0.944 208 T HN 0.164 nan 8.240 nan 0.000 0.481 209 F N 3.732 123.539 119.950 -0.237 0.000 2.605 209 F HA 0.492 5.003 4.527 -0.027 0.000 0.352 209 F C 1.059 176.780 175.800 -0.132 0.000 1.236 209 F CA -0.650 57.153 58.000 -0.328 0.000 1.267 209 F CB -0.516 38.109 39.000 -0.626 0.000 1.632 209 F HN 0.843 nan 8.300 nan 0.000 0.639 210 G N 3.423 112.091 108.800 -0.221 0.000 2.859 210 G HA2 -0.078 3.867 3.960 -0.026 0.000 0.251 210 G HA3 -0.078 3.867 3.960 -0.026 0.000 0.251 210 G C -0.882 173.935 174.900 -0.139 0.000 0.978 210 G CA -0.635 44.332 45.100 -0.222 0.000 1.270 210 G HN 0.460 nan 8.290 nan 0.000 0.601 211 V N 1.882 121.712 119.914 -0.140 0.000 2.540 211 V HA 0.130 4.235 4.120 -0.026 0.000 0.297 211 V C 2.139 178.199 176.094 -0.056 0.000 1.024 211 V CA 1.124 63.384 62.300 -0.067 0.000 1.105 211 V CB 0.680 32.538 31.823 0.058 0.000 0.938 211 V HN 0.762 nan 8.190 nan 0.000 0.482 212 T N 3.997 118.419 114.554 -0.220 0.000 2.652 212 T HA -0.208 4.127 4.350 -0.026 0.000 0.267 212 T C 1.493 176.155 174.700 -0.063 0.000 1.039 212 T CA 2.207 64.167 62.100 -0.234 0.000 1.153 212 T CB -0.383 68.126 68.868 -0.598 0.000 0.863 212 T HN 0.708 nan 8.240 nan 0.000 0.428 213 Y N 1.849 122.219 120.300 0.117 0.000 2.224 213 Y HA -0.087 4.447 4.550 -0.026 0.000 0.289 213 Y C 2.993 179.054 175.900 0.268 0.000 1.146 213 Y CA 1.213 59.404 58.100 0.153 0.000 1.182 213 Y CB -1.100 37.431 38.460 0.118 0.000 0.983 213 Y HN 0.449 nan 8.280 nan 0.000 0.524 214 T N -6.290 108.464 114.554 0.332 0.000 2.964 214 T HA 0.496 4.830 4.350 -0.026 0.000 0.250 214 T C 1.792 176.587 174.700 0.159 0.000 0.982 214 T CA 0.586 62.851 62.100 0.275 0.000 0.959 214 T CB 0.389 69.475 68.868 0.363 0.000 1.141 214 T HN 0.407 nan 8.240 nan 0.000 0.494 215 G N 1.861 110.716 108.800 0.092 0.000 2.232 215 G HA2 -0.212 3.732 3.960 -0.026 0.000 0.226 215 G HA3 -0.212 3.732 3.960 -0.026 0.000 0.226 215 G C -0.048 174.720 174.900 -0.221 0.000 0.996 215 G CA -0.164 44.918 45.100 -0.031 0.000 0.626 215 G HN 0.626 nan 8.290 nan 0.000 0.509 216 N N 0.596 119.172 118.700 -0.206 0.000 2.492 216 N HA 0.354 5.079 4.740 -0.026 0.000 0.260 216 N C -0.127 175.031 175.510 -0.587 0.000 1.215 216 N CA 0.080 52.877 53.050 -0.422 0.000 0.923 216 N CB 0.216 38.385 38.487 -0.530 0.000 1.092 216 N HN 0.179 nan 8.380 nan 0.000 0.448 217 Y N 0.702 120.576 120.300 -0.709 0.000 2.411 217 Y HA 0.056 4.590 4.550 -0.027 0.000 0.333 217 Y C 1.160 176.486 175.900 -0.956 0.000 1.186 217 Y CA 0.043 57.548 58.100 -0.992 0.000 1.381 217 Y CB 0.340 37.957 38.460 -1.405 0.000 1.273 217 Y HN 0.319 nan 8.280 nan 0.000 0.546 218 E N 2.977 122.899 120.200 -0.463 0.000 2.167 218 E HA 0.222 4.556 4.350 -0.026 0.000 0.284 218 E C -1.344 175.136 176.600 -0.201 0.000 1.016 218 E CA -0.504 55.725 56.400 -0.285 0.000 0.817 218 E CB 0.600 30.232 29.700 -0.113 0.000 1.080 218 E HN 0.345 nan 8.360 nan 0.000 0.397 219 F N 4.596 124.575 119.950 0.049 0.000 2.413 219 F HA 0.214 4.726 4.527 -0.026 0.000 0.359 219 F C -1.486 174.338 175.800 0.039 0.000 1.122 219 F CA -2.157 55.887 58.000 0.073 0.000 1.160 219 F CB 0.994 40.026 39.000 0.053 0.000 1.146 219 F HN 0.415 nan 8.300 nan 0.000 0.514 220 P HA -0.179 nan 4.420 nan 0.000 0.226 220 P C 1.496 178.857 177.300 0.102 0.000 1.153 220 P CA 0.891 64.033 63.100 0.070 0.000 0.777 220 P CB 0.200 31.881 31.700 -0.032 0.000 0.794 221 Q N 0.138 120.008 119.800 0.117 0.000 2.049 221 Q HA -0.054 4.271 4.340 -0.026 0.000 0.198 221 Q C -0.690 175.365 176.000 0.091 0.000 0.971 221 Q CA 2.061 57.905 55.803 0.069 0.000 0.833 221 Q CB -1.544 27.204 28.738 0.016 0.000 0.896 221 Q HN 0.160 nan 8.270 nan 0.000 0.434 222 P HA -0.150 nan 4.420 nan 0.000 0.216 222 P C 0.881 178.228 177.300 0.078 0.000 1.150 222 P CA 1.151 64.292 63.100 0.069 0.000 0.837 222 P CB -0.035 31.704 31.700 0.064 0.000 0.786 223 L N -1.814 119.462 121.223 0.089 0.000 2.093 223 L HA -0.187 4.137 4.340 -0.026 0.000 0.208 223 L C 2.720 179.624 176.870 0.057 0.000 1.085 223 L CA 1.330 56.205 54.840 0.058 0.000 0.755 223 L CB -1.075 41.012 42.059 0.047 0.000 0.904 223 L HN 0.174 nan 8.230 nan 0.000 0.435 224 H N 0.614 119.683 119.070 -0.002 0.000 2.321 224 H HA -0.182 4.359 4.556 -0.026 0.000 0.300 224 H C 1.682 177.016 175.328 0.009 0.000 1.087 224 H CA 1.882 57.926 56.048 -0.007 0.000 1.319 224 H CB 0.161 29.909 29.762 -0.023 0.000 1.379 224 H HN 0.292 nan 8.280 nan 0.000 0.501 225 D N 0.589 121.091 120.400 0.171 0.000 2.126 225 D HA -0.157 4.467 4.640 -0.026 0.000 0.190 225 D C 2.192 178.527 176.300 0.058 0.000 1.001 225 D CA 1.583 55.648 54.000 0.108 0.000 0.841 225 D CB -0.574 40.275 40.800 0.081 0.000 0.949 225 D HN 0.485 nan 8.370 nan 0.000 0.446 226 A N 0.171 123.018 122.820 0.045 0.000 2.015 226 A HA -0.074 4.231 4.320 -0.026 0.000 0.219 226 A C 2.359 179.976 177.584 0.055 0.000 1.163 226 A CA 0.726 52.790 52.037 0.045 0.000 0.646 226 A CB -0.512 18.502 19.000 0.022 0.000 0.806 226 A HN 0.234 nan 8.150 nan 0.000 0.448 227 L N -1.076 120.146 121.223 -0.002 0.000 2.270 227 L HA -0.061 4.264 4.340 -0.026 0.000 0.210 227 L C 1.715 178.612 176.870 0.045 0.000 1.104 227 L CA 0.726 55.568 54.840 0.004 0.000 0.804 227 L CB -0.348 41.644 42.059 -0.112 0.000 0.937 227 L HN 0.241 nan 8.230 nan 0.000 0.450 228 D N 0.265 120.661 120.400 -0.008 0.000 2.123 228 D HA -0.159 4.466 4.640 -0.026 0.000 0.200 228 D C 2.101 178.433 176.300 0.054 0.000 0.976 228 D CA 1.017 55.027 54.000 0.015 0.000 0.831 228 D CB 0.163 40.979 40.800 0.026 0.000 0.974 228 D HN 0.103 nan 8.370 nan 0.000 0.469 229 K N -0.476 119.968 120.400 0.074 0.000 2.097 229 K HA -0.138 4.167 4.320 -0.026 0.000 0.206 229 K C 2.066 178.723 176.600 0.095 0.000 1.049 229 K CA 0.561 56.891 56.287 0.072 0.000 0.933 229 K CB -0.191 32.356 32.500 0.078 0.000 0.717 229 K HN -0.010 nan 8.250 nan 0.000 0.442 230 F N 2.222 122.165 119.950 -0.011 0.000 2.069 230 F HA -0.259 4.252 4.527 -0.026 0.000 0.298 230 F C 2.535 178.333 175.800 -0.004 0.000 1.113 230 F CA 1.874 59.870 58.000 -0.007 0.000 1.214 230 F CB -0.456 38.538 39.000 -0.011 0.000 0.978 230 F HN 0.152 nan 8.300 nan 0.000 0.474 231 Q N -0.055 119.771 119.800 0.043 0.000 2.030 231 Q HA -0.251 4.074 4.340 -0.026 0.000 0.204 231 Q C 2.374 178.318 176.000 -0.093 0.000 0.986 231 Q CA 1.887 57.664 55.803 -0.043 0.000 0.843 231 Q CB -0.508 28.243 28.738 0.021 0.000 0.904 231 Q HN 0.500 nan 8.270 nan 0.000 0.420 232 A N 1.237 124.027 122.820 -0.050 0.000 1.869 232 A HA -0.295 4.009 4.320 -0.026 0.000 0.218 232 A C 1.780 179.309 177.584 -0.092 0.000 1.203 232 A CA 2.182 54.189 52.037 -0.051 0.000 0.638 232 A CB -1.072 17.914 19.000 -0.022 0.000 0.831 232 A HN 0.492 nan 8.150 nan 0.000 0.450 233 D N -1.225 119.101 120.400 -0.123 0.000 2.116 233 D HA -0.115 4.510 4.640 -0.026 0.000 0.193 233 D C 2.036 178.201 176.300 -0.226 0.000 0.998 233 D CA 2.339 56.244 54.000 -0.158 0.000 0.836 233 D CB -0.235 40.473 40.800 -0.153 0.000 0.951 233 D HN 0.657 nan 8.370 nan 0.000 0.449 234 T N -4.899 109.433 114.554 -0.370 0.000 3.043 234 T HA 0.378 4.712 4.350 -0.026 0.000 0.272 234 T C 1.511 176.067 174.700 -0.240 0.000 0.990 234 T CA 0.635 62.512 62.100 -0.371 0.000 0.897 234 T CB 0.800 69.263 68.868 -0.675 0.000 1.111 234 T HN 0.160 nan 8.240 nan 0.000 0.529 235 G N 2.089 110.777 108.800 -0.187 0.000 2.187 235 G HA2 -0.241 3.703 3.960 -0.026 0.000 0.261 235 G HA3 -0.241 3.703 3.960 -0.026 0.000 0.261 235 G C 0.034 174.897 174.900 -0.062 0.000 1.000 235 G CA 0.495 45.537 45.100 -0.097 0.000 0.718 235 G HN 0.716 nan 8.290 nan 0.000 0.519 236 I N 1.085 121.602 120.570 -0.089 0.000 2.297 236 I HA 0.235 4.389 4.170 -0.026 0.000 0.291 236 I C -0.101 176.101 176.117 0.141 0.000 1.033 236 I CA -0.767 60.566 61.300 0.055 0.000 1.253 236 I CB 1.062 39.156 38.000 0.156 0.000 1.396 236 I HN -0.052 nan 8.210 nan 0.000 0.476 237 D N 7.854 128.326 120.400 0.119 0.000 2.308 237 D HA 0.412 5.036 4.640 -0.026 0.000 0.251 237 D C -0.536 175.852 176.300 0.146 0.000 1.127 237 D CA 0.047 54.117 54.000 0.116 0.000 0.876 237 D CB 1.196 42.044 40.800 0.081 0.000 1.176 237 D HN 0.329 nan 8.370 nan 0.000 0.446 238 I N 3.074 123.715 120.570 0.118 0.000 2.498 238 I HA 0.177 4.331 4.170 -0.026 0.000 0.290 238 I C -0.123 176.022 176.117 0.047 0.000 1.032 238 I CA -0.898 60.458 61.300 0.092 0.000 1.073 238 I CB 2.009 40.049 38.000 0.067 0.000 1.251 238 I HN 0.180 nan 8.210 nan 0.000 0.426 239 D N 6.094 126.535 120.400 0.069 0.000 2.387 239 D HA 0.641 5.265 4.640 -0.026 0.000 0.255 239 D C -0.326 175.994 176.300 0.034 0.000 1.081 239 D CA -0.234 53.806 54.000 0.066 0.000 0.994 239 D CB 1.624 42.497 40.800 0.122 0.000 1.127 239 D HN 0.291 nan 8.370 nan 0.000 0.513 240 M N -0.037 119.583 119.600 0.035 0.000 2.591 240 M HA 0.331 4.795 4.480 -0.026 0.000 0.306 240 M C -1.023 175.298 176.300 0.034 0.000 1.190 240 M CA -0.745 54.555 55.300 0.001 0.000 0.889 240 M CB 2.743 35.321 32.600 -0.037 0.000 1.728 240 M HN 0.342 nan 8.290 nan 0.000 0.458 241 H N 1.671 120.682 119.070 -0.098 0.000 2.689 241 H HA 0.538 5.078 4.556 -0.026 0.000 0.346 241 H C -1.641 173.599 175.328 -0.147 0.000 1.037 241 H CA -0.677 55.312 56.048 -0.098 0.000 1.234 241 H CB 1.174 30.924 29.762 -0.019 0.000 1.572 241 H HN 0.507 nan 8.280 nan 0.000 0.524 242 I N 4.126 124.313 120.570 -0.637 0.000 2.312 242 I HA 0.085 4.239 4.170 -0.026 0.000 0.291 242 I C 0.178 176.091 176.117 -0.341 0.000 1.031 242 I CA -0.464 60.588 61.300 -0.414 0.000 1.293 242 I CB 0.744 38.503 38.000 -0.403 0.000 1.403 242 I HN 0.728 nan 8.210 nan 0.000 0.484 243 D N 6.515 126.891 120.400 -0.039 0.000 2.453 243 D HA 0.300 4.925 4.640 -0.026 0.000 0.223 243 D C 0.435 176.744 176.300 0.016 0.000 1.183 243 D CA -0.183 53.894 54.000 0.129 0.000 0.933 243 D CB 0.776 41.759 40.800 0.305 0.000 1.038 243 D HN 0.600 nan 8.370 nan 0.000 0.513 244 A N 3.494 126.278 122.820 -0.060 0.000 3.012 244 A HA 0.512 4.816 4.320 -0.026 0.000 0.295 244 A C 1.751 179.368 177.584 0.055 0.000 1.338 244 A CA 0.236 52.224 52.037 -0.082 0.000 0.981 244 A CB -0.232 18.565 19.000 -0.338 0.000 1.091 244 A HN 0.564 nan 8.150 nan 0.000 0.602 245 A N 0.568 123.435 122.820 0.079 0.000 1.903 245 A HA -0.188 4.116 4.320 -0.026 0.000 0.219 245 A C 2.368 180.064 177.584 0.187 0.000 1.191 245 A CA 2.636 54.740 52.037 0.111 0.000 0.638 245 A CB -0.472 18.540 19.000 0.020 0.000 0.823 245 A HN 1.086 nan 8.150 nan 0.000 0.451 246 S N -2.177 113.613 115.700 0.150 0.000 2.564 246 S HA 0.274 4.728 4.470 -0.026 0.000 0.231 246 S C 2.038 176.741 174.600 0.171 0.000 1.067 246 S CA 0.819 59.181 58.200 0.271 0.000 0.908 246 S CB -0.782 62.599 63.200 0.301 0.000 0.809 246 S HN 0.702 nan 8.310 nan 0.000 0.491 247 G N 2.339 111.164 108.800 0.042 0.000 2.529 247 G HA2 -0.088 3.857 3.960 -0.026 0.000 0.219 247 G HA3 -0.088 3.857 3.960 -0.026 0.000 0.219 247 G C 1.479 176.389 174.900 0.017 0.000 1.177 247 G CA 0.915 45.997 45.100 -0.031 0.000 0.773 247 G HN 0.665 nan 8.290 nan 0.000 0.573 248 G N -0.266 108.530 108.800 -0.006 0.000 2.499 248 G HA2 -0.119 3.825 3.960 -0.026 0.000 0.221 248 G HA3 -0.119 3.825 3.960 -0.026 0.000 0.221 248 G C 1.072 176.031 174.900 0.099 0.000 1.109 248 G CA 0.662 45.761 45.100 -0.001 0.000 0.749 248 G HN 0.421 nan 8.290 nan 0.000 0.568 249 F N -0.840 119.363 119.950 0.423 0.000 2.698 249 F HA 0.482 4.995 4.527 -0.023 0.000 0.304 249 F C 1.581 177.730 175.800 0.582 0.000 1.108 249 F CA -0.339 57.964 58.000 0.506 0.000 1.263 249 F CB 0.539 39.881 39.000 0.570 0.000 1.013 249 F HN -0.010 nan 8.300 nan 0.000 0.532 250 L N -1.176 120.345 121.223 0.497 0.000 2.590 250 L HA 0.275 4.600 4.340 -0.026 0.000 0.181 250 L C 2.511 179.598 176.870 0.361 0.000 1.134 250 L CA 0.856 55.967 54.840 0.453 0.000 0.850 250 L CB -0.759 41.447 42.059 0.245 0.000 1.172 250 L HN 0.041 nan 8.230 nan 0.000 0.498 251 A N 0.911 123.864 122.820 0.223 0.000 1.883 251 A HA -0.119 4.185 4.320 -0.026 0.000 0.217 251 A C -0.354 177.324 177.584 0.158 0.000 1.186 251 A CA 1.837 53.978 52.037 0.173 0.000 0.624 251 A CB -1.898 17.121 19.000 0.031 0.000 0.822 251 A HN 0.233 nan 8.150 nan 0.000 0.444 252 P HA -0.144 nan 4.420 nan 0.000 0.218 252 P C 0.679 177.826 177.300 -0.255 0.000 1.146 252 P CA 1.237 64.224 63.100 -0.188 0.000 0.813 252 P CB -0.100 31.253 31.700 -0.579 0.000 0.778 253 F N -1.874 118.189 119.950 0.188 0.000 2.419 253 F HA 0.031 4.542 4.527 -0.025 0.000 0.283 253 F C 2.134 178.017 175.800 0.138 0.000 1.044 253 F CA 0.564 58.662 58.000 0.163 0.000 1.376 253 F CB -1.352 37.779 39.000 0.219 0.000 1.131 253 F HN -0.274 nan 8.300 nan 0.000 0.585 254 V N -2.466 117.637 119.914 0.314 0.000 3.471 254 V HA 0.589 4.693 4.120 -0.026 0.000 0.258 254 V C 0.661 176.799 176.094 0.073 0.000 1.192 254 V CA 0.604 62.997 62.300 0.154 0.000 1.116 254 V CB -0.418 31.441 31.823 0.059 0.000 0.792 254 V HN 0.160 nan 8.190 nan 0.000 0.459 255 A N 1.277 124.163 122.820 0.110 0.000 3.300 255 A HA 0.671 4.976 4.320 -0.026 0.000 0.300 255 A C -1.730 175.933 177.584 0.131 0.000 1.099 255 A CA -0.599 51.498 52.037 0.101 0.000 0.846 255 A CB 0.473 19.536 19.000 0.106 0.000 1.255 255 A HN 0.279 nan 8.150 nan 0.000 0.519 256 P HA -0.074 nan 4.420 nan 0.000 0.230 256 P C 0.114 177.468 177.300 0.091 0.000 1.158 256 P CA 1.281 64.449 63.100 0.114 0.000 0.769 256 P CB 0.085 31.841 31.700 0.094 0.000 0.807 257 D N -1.115 119.329 120.400 0.075 0.000 2.363 257 D HA 0.068 4.692 4.640 -0.026 0.000 0.214 257 D C 0.651 176.988 176.300 0.062 0.000 1.093 257 D CA -0.293 53.731 54.000 0.040 0.000 0.837 257 D CB -0.698 40.112 40.800 0.017 0.000 0.948 257 D HN 0.169 nan 8.370 nan 0.000 0.507 258 I N 1.591 122.242 120.570 0.135 0.000 2.494 258 I HA 0.050 4.204 4.170 -0.026 0.000 0.289 258 I C -0.156 176.086 176.117 0.207 0.000 1.106 258 I CA -0.528 60.893 61.300 0.201 0.000 1.369 258 I CB 0.924 39.096 38.000 0.287 0.000 1.410 258 I HN -0.155 nan 8.210 nan 0.000 0.523 259 V N 8.124 128.084 119.914 0.076 0.000 2.385 259 V HA 0.159 4.263 4.120 -0.026 0.000 0.269 259 V C 0.491 176.549 176.094 -0.060 0.000 1.043 259 V CA -0.051 62.203 62.300 -0.076 0.000 0.906 259 V CB 0.460 32.197 31.823 -0.143 0.000 0.995 259 V HN 0.996 nan 8.190 nan 0.000 0.467 260 W N 3.524 124.603 121.300 -0.369 0.000 2.350 260 W HA 0.142 4.786 4.660 -0.027 0.000 0.175 260 W C 0.106 176.252 176.519 -0.620 0.000 0.875 260 W CA 0.394 57.407 57.345 -0.553 0.000 1.094 260 W CB -0.324 28.542 29.460 -0.990 0.000 0.715 260 W HN 0.631 nan 8.180 nan 0.000 0.706 261 D N 1.347 120.802 120.400 -1.576 0.000 2.301 261 D HA 0.099 4.724 4.640 -0.026 0.000 0.287 261 D C 0.956 176.736 176.300 -0.866 0.000 1.179 261 D CA 0.059 53.064 54.000 -1.658 0.000 1.060 261 D CB -0.515 39.213 40.800 -1.786 0.000 1.135 261 D HN -0.185 nan 8.370 nan 0.000 0.531 262 F N -0.782 118.872 119.950 -0.494 0.000 2.604 262 F HA 0.172 4.684 4.527 -0.027 0.000 0.298 262 F C 2.380 178.043 175.800 -0.228 0.000 1.131 262 F CA 0.291 58.133 58.000 -0.263 0.000 1.457 262 F CB -0.289 38.628 39.000 -0.139 0.000 1.095 262 F HN 0.019 nan 8.300 nan 0.000 0.574 263 R N -0.027 120.375 120.500 -0.162 0.000 2.200 263 R HA -0.084 4.240 4.340 -0.026 0.000 0.234 263 R C 0.350 176.515 176.300 -0.225 0.000 1.127 263 R CA 0.594 56.563 56.100 -0.219 0.000 0.989 263 R CB -0.289 29.795 30.300 -0.359 0.000 0.869 263 R HN 0.223 nan 8.270 nan 0.000 0.459 264 L N 2.383 123.443 121.223 -0.271 0.000 2.260 264 L HA 0.174 4.499 4.340 -0.026 0.000 0.289 264 L C -1.384 175.434 176.870 -0.086 0.000 1.057 264 L CA -1.828 52.804 54.840 -0.347 0.000 0.811 264 L CB 1.498 43.303 42.059 -0.423 0.000 1.184 264 L HN -0.096 nan 8.230 nan 0.000 0.429 265 P HA -0.126 nan 4.420 nan 0.000 0.225 265 P C 1.093 178.520 177.300 0.212 0.000 1.148 265 P CA 1.110 64.296 63.100 0.143 0.000 0.779 265 P CB 0.198 31.978 31.700 0.133 0.000 0.780 266 R N -0.455 120.271 120.500 0.377 0.000 2.193 266 R HA 0.086 4.410 4.340 -0.026 0.000 0.213 266 R C 0.534 176.897 176.300 0.105 0.000 1.055 266 R CA 0.136 56.334 56.100 0.163 0.000 0.995 266 R CB -0.249 30.012 30.300 -0.065 0.000 0.893 266 R HN 0.056 nan 8.270 nan 0.000 0.459 267 V N 2.235 122.188 119.914 0.065 0.000 2.479 267 V HA -0.018 4.086 4.120 -0.026 0.000 0.281 267 V C 0.740 176.862 176.094 0.048 0.000 1.031 267 V CA 0.634 62.890 62.300 -0.073 0.000 1.038 267 V CB 1.237 32.861 31.823 -0.331 0.000 0.981 267 V HN 0.071 nan 8.190 nan 0.000 0.478 268 K N 2.437 122.905 120.400 0.114 0.000 2.354 268 K HA 0.216 4.521 4.320 -0.026 0.000 0.194 268 K C 0.333 177.168 176.600 0.392 0.000 1.038 268 K CA 0.284 56.751 56.287 0.300 0.000 1.052 268 K CB 0.567 33.251 32.500 0.306 0.000 0.861 268 K HN 0.893 nan 8.250 nan 0.000 0.535 269 S N -1.046 114.713 115.700 0.097 0.000 2.578 269 S HA 0.602 5.057 4.470 -0.026 0.000 0.272 269 S C -0.988 173.272 174.600 -0.566 0.000 1.145 269 S CA -1.087 57.058 58.200 -0.090 0.000 0.835 269 S CB 1.231 64.270 63.200 -0.268 0.000 1.104 269 S HN -0.037 nan 8.310 nan 0.000 0.458 270 I N 1.827 122.100 120.570 -0.495 0.000 2.619 270 I HA 0.629 4.783 4.170 -0.026 0.000 0.292 270 I C -0.361 175.600 176.117 -0.261 0.000 1.100 270 I CA -0.488 60.401 61.300 -0.684 0.000 1.043 270 I CB 2.604 39.987 38.000 -1.028 0.000 1.239 270 I HN 0.943 nan 8.210 nan 0.000 0.420 271 S N 3.915 119.498 115.700 -0.196 0.000 2.634 271 S HA 1.002 5.457 4.470 -0.026 0.000 0.296 271 S C -0.753 173.957 174.600 0.183 0.000 1.104 271 S CA -0.758 57.530 58.200 0.147 0.000 0.920 271 S CB 2.620 65.947 63.200 0.213 0.000 1.111 271 S HN 0.968 nan 8.310 nan 0.000 0.493 272 A N 0.742 123.791 122.820 0.381 0.000 2.594 272 A HA 0.702 5.006 4.320 -0.026 0.000 0.296 272 A C -0.788 177.049 177.584 0.421 0.000 1.056 272 A CA -0.822 51.486 52.037 0.452 0.000 0.693 272 A CB 1.011 20.443 19.000 0.720 0.000 1.278 272 A HN 0.861 nan 8.150 nan 0.000 0.408 273 S N 0.883 116.755 115.700 0.286 0.000 2.439 273 S HA 0.430 4.884 4.470 -0.026 0.000 0.282 273 S C 1.431 176.089 174.600 0.097 0.000 1.170 273 S CA 0.124 58.322 58.200 -0.003 0.000 1.054 273 S CB 1.319 64.432 63.200 -0.144 0.000 0.956 273 S HN 1.340 nan 8.310 nan 0.000 0.490 274 G N 1.903 110.710 108.800 0.012 0.000 2.443 274 G HA2 -0.173 3.771 3.960 -0.026 0.000 0.219 274 G HA3 -0.173 3.771 3.960 -0.026 0.000 0.219 274 G C 1.006 175.898 174.900 -0.012 0.000 1.131 274 G CA 0.262 45.395 45.100 0.055 0.000 0.775 274 G HN 0.937 nan 8.290 nan 0.000 0.547 275 H N -0.574 118.544 119.070 0.080 0.000 2.533 275 H HA 0.349 4.890 4.556 -0.026 0.000 0.271 275 H C 1.119 176.492 175.328 0.074 0.000 1.000 275 H CA 0.050 56.127 56.048 0.049 0.000 1.149 275 H CB 0.294 30.065 29.762 0.016 0.000 1.375 275 H HN 0.241 nan 8.280 nan 0.000 0.582 276 K N 0.592 121.128 120.400 0.227 0.000 4.047 276 K HA 0.150 4.454 4.320 -0.026 0.000 0.172 276 K C 0.776 177.466 176.600 0.150 0.000 1.146 276 K CA -0.496 55.939 56.287 0.246 0.000 1.760 276 K CB -0.069 32.660 32.500 0.382 0.000 2.442 276 K HN 0.038 nan 8.250 nan 0.000 0.539 277 F N 1.454 121.573 119.950 0.282 0.000 2.802 277 F HA 0.046 4.559 4.527 -0.024 0.000 0.300 277 F C 1.828 177.798 175.800 0.284 0.000 1.168 277 F CA 0.340 58.513 58.000 0.289 0.000 1.433 277 F CB -0.086 39.117 39.000 0.339 0.000 1.115 277 F HN 0.486 nan 8.300 nan 0.000 0.582 278 G N -0.524 108.391 108.800 0.192 0.000 2.848 278 G HA2 0.053 3.997 3.960 -0.026 0.000 0.208 278 G HA3 0.053 3.997 3.960 -0.026 0.000 0.208 278 G C 1.144 176.072 174.900 0.046 0.000 1.152 278 G CA 0.180 45.115 45.100 -0.275 0.000 0.789 278 G HN 0.472 nan 8.290 nan 0.000 0.531 279 L N -2.406 118.876 121.223 0.099 0.000 4.884 279 L HA -0.210 4.114 4.340 -0.026 0.000 0.430 279 L C 1.361 178.286 176.870 0.093 0.000 1.087 279 L CA 0.024 54.917 54.840 0.088 0.000 1.033 279 L CB -2.275 39.817 42.059 0.054 0.000 2.030 279 L HN 0.365 nan 8.230 nan 0.000 0.762 280 A N 0.470 123.335 122.820 0.075 0.000 2.351 280 A HA 0.651 4.955 4.320 -0.026 0.000 0.257 280 A C -1.754 175.888 177.584 0.096 0.000 1.087 280 A CA -0.837 51.245 52.037 0.077 0.000 0.798 280 A CB 0.039 19.074 19.000 0.059 0.000 1.033 280 A HN 0.073 nan 8.150 nan 0.000 0.488 281 P HA 0.104 nan 4.420 nan 0.000 0.270 281 P C -0.237 177.093 177.300 0.049 0.000 1.223 281 P CA -0.134 62.984 63.100 0.030 0.000 0.785 281 P CB 0.302 31.985 31.700 -0.028 0.000 0.923 282 L N 1.112 122.327 121.223 -0.013 0.000 2.640 282 L HA 0.048 4.372 4.340 -0.026 0.000 0.280 282 L C 1.592 178.431 176.870 -0.052 0.000 1.229 282 L CA 1.546 56.318 54.840 -0.113 0.000 0.919 282 L CB -1.030 40.919 42.059 -0.185 0.000 1.168 282 L HN 0.903 nan 8.230 nan 0.000 0.496 283 G N 2.184 111.023 108.800 0.065 0.000 2.151 283 G HA2 -0.175 3.769 3.960 -0.026 0.000 0.140 283 G HA3 -0.175 3.769 3.960 -0.026 0.000 0.140 283 G C -0.423 174.472 174.900 -0.009 0.000 1.020 283 G CA -0.267 44.842 45.100 0.016 0.000 0.688 283 G HN 0.688 nan 8.290 nan 0.000 0.500 284 C N 0.939 120.310 119.300 0.119 0.000 2.397 284 C HA 0.913 5.357 4.460 -0.026 0.000 0.325 284 C C 0.618 175.352 174.990 -0.426 0.000 1.201 284 C CA 0.644 59.522 59.018 -0.235 0.000 1.377 284 C CB 0.485 28.124 27.740 -0.167 0.000 2.038 284 C HN 1.320 nan 8.230 nan 0.000 0.457 285 G N 3.766 112.196 108.800 -0.616 0.000 2.660 285 G HA2 0.781 4.726 3.960 -0.026 0.000 0.294 285 G HA3 0.781 4.726 3.960 -0.026 0.000 0.294 285 G C -2.093 172.402 174.900 -0.675 0.000 1.369 285 G CA -0.518 44.293 45.100 -0.482 0.000 0.912 285 G HN 0.744 nan 8.290 nan 0.000 0.479 286 W N -0.334 121.040 121.300 0.125 0.000 3.032 286 W HA 0.622 5.265 4.660 -0.028 0.000 0.335 286 W C -0.815 175.812 176.519 0.179 0.000 1.154 286 W CA -0.974 56.471 57.345 0.166 0.000 1.204 286 W CB 2.595 32.198 29.460 0.238 0.000 1.416 286 W HN 0.425 nan 8.180 nan 0.000 0.521 287 V N 5.289 125.420 119.914 0.362 0.000 2.686 287 V HA 0.641 4.745 4.120 -0.026 0.000 0.306 287 V C -1.357 174.794 176.094 0.095 0.000 1.065 287 V CA -0.899 61.489 62.300 0.146 0.000 0.894 287 V CB 1.413 33.166 31.823 -0.117 0.000 1.004 287 V HN 0.435 nan 8.190 nan 0.000 0.424 288 I N 6.211 126.855 120.570 0.124 0.000 2.466 288 I HA 0.431 4.585 4.170 -0.026 0.000 0.289 288 I C -0.539 175.689 176.117 0.186 0.000 1.026 288 I CA -0.479 60.956 61.300 0.226 0.000 1.078 288 I CB 1.862 40.103 38.000 0.402 0.000 1.249 288 I HN 0.599 nan 8.210 nan 0.000 0.429 289 W N 5.028 126.513 121.300 0.310 0.000 2.449 289 W HA 0.331 4.975 4.660 -0.026 0.000 0.331 289 W C 1.546 178.098 176.519 0.055 0.000 1.119 289 W CA -0.539 56.969 57.345 0.272 0.000 1.240 289 W CB 1.574 31.150 29.460 0.193 0.000 1.251 289 W HN 0.699 nan 8.180 nan 0.000 0.576 290 R N 1.115 121.814 120.500 0.332 0.000 2.133 290 R HA -0.248 4.076 4.340 -0.026 0.000 0.245 290 R C -0.254 176.007 176.300 -0.066 0.000 1.137 290 R CA 2.571 58.640 56.100 -0.051 0.000 0.947 290 R CB -0.082 30.356 30.300 0.230 0.000 0.865 290 R HN 0.637 nan 8.270 nan 0.000 0.437 291 D N -3.484 116.965 120.400 0.082 0.000 2.692 291 D HA 0.053 4.677 4.640 -0.026 0.000 0.290 291 D C -0.129 176.206 176.300 0.057 0.000 1.281 291 D CA -0.707 53.318 54.000 0.042 0.000 0.804 291 D CB 0.200 41.009 40.800 0.016 0.000 1.331 291 D HN -0.130 nan 8.370 nan 0.000 0.432 292 E N -0.013 120.199 120.200 0.020 0.000 2.253 292 E HA -0.237 4.097 4.350 -0.026 0.000 0.202 292 E C 0.868 177.448 176.600 -0.034 0.000 1.014 292 E CA 1.504 57.897 56.400 -0.012 0.000 0.823 292 E CB 0.024 29.715 29.700 -0.015 0.000 0.736 292 E HN 0.620 nan 8.360 nan 0.000 0.478 293 E N -0.276 119.922 120.200 -0.002 0.000 2.400 293 E HA 0.080 4.414 4.350 -0.026 0.000 0.195 293 E C 1.904 178.507 176.600 0.006 0.000 1.012 293 E CA 0.452 56.850 56.400 -0.004 0.000 0.875 293 E CB 0.161 29.873 29.700 0.020 0.000 0.859 293 E HN 0.178 nan 8.360 nan 0.000 0.498 294 A N 1.011 123.860 122.820 0.048 0.000 1.969 294 A HA -0.057 4.247 4.320 -0.026 0.000 0.218 294 A C 1.182 178.697 177.584 -0.115 0.000 1.169 294 A CA 0.520 52.623 52.037 0.111 0.000 0.635 294 A CB -0.048 19.161 19.000 0.348 0.000 0.810 294 A HN 0.179 nan 8.150 nan 0.000 0.445 295 L N 1.428 122.449 121.223 -0.336 0.000 2.270 295 L HA 0.432 4.756 4.340 -0.026 0.000 0.286 295 L C -2.655 173.950 176.870 -0.442 0.000 1.059 295 L CA -2.504 51.935 54.840 -0.668 0.000 0.839 295 L CB 0.708 42.230 42.059 -0.895 0.000 1.221 295 L HN -0.092 nan 8.230 nan 0.000 0.431 296 P HA 0.003 nan 4.420 nan 0.000 0.262 296 P C 0.130 177.222 177.300 -0.347 0.000 1.182 296 P CA 0.041 62.989 63.100 -0.254 0.000 0.761 296 P CB 0.542 32.149 31.700 -0.156 0.000 0.795 297 Q N 2.142 121.806 119.800 -0.227 0.000 2.224 297 Q HA -0.155 4.169 4.340 -0.026 0.000 0.203 297 Q C 1.208 177.041 176.000 -0.279 0.000 0.970 297 Q CA 1.559 57.224 55.803 -0.229 0.000 0.865 297 Q CB -0.177 28.477 28.738 -0.141 0.000 0.922 297 Q HN 0.551 nan 8.270 nan 0.000 0.445 298 E N -0.007 120.041 120.200 -0.253 0.000 2.409 298 E HA -0.063 4.272 4.350 -0.026 0.000 0.198 298 E C 1.603 177.908 176.600 -0.493 0.000 1.024 298 E CA 0.438 56.672 56.400 -0.278 0.000 0.861 298 E CB -0.034 29.631 29.700 -0.057 0.000 0.788 298 E HN 0.287 nan 8.360 nan 0.000 0.521 299 L N -0.254 120.604 121.223 -0.609 0.000 2.416 299 L HA 0.109 4.434 4.340 -0.026 0.000 0.216 299 L C 0.225 176.837 176.870 -0.430 0.000 1.098 299 L CA -0.103 54.335 54.840 -0.669 0.000 0.840 299 L CB 0.370 41.723 42.059 -1.177 0.000 0.981 299 L HN -0.073 nan 8.230 nan 0.000 0.462 300 V N 0.733 120.382 119.914 -0.442 0.000 2.455 300 V HA 0.092 4.196 4.120 -0.026 0.000 0.273 300 V C -0.384 175.552 176.094 -0.262 0.000 1.045 300 V CA -0.035 62.143 62.300 -0.204 0.000 0.976 300 V CB 0.393 32.110 31.823 -0.177 0.000 0.993 300 V HN -0.029 nan 8.190 nan 0.000 0.475 301 F N 3.757 123.751 119.950 0.074 0.000 2.388 301 F HA 0.422 4.933 4.527 -0.026 0.000 0.358 301 F C 0.845 176.693 175.800 0.080 0.000 1.122 301 F CA -0.563 57.481 58.000 0.074 0.000 1.056 301 F CB 1.048 40.107 39.000 0.099 0.000 1.155 301 F HN 0.452 nan 8.300 nan 0.000 0.461 302 N N 3.947 122.776 118.700 0.214 0.000 2.411 302 N HA 0.259 4.983 4.740 -0.026 0.000 0.259 302 N C -0.748 174.871 175.510 0.181 0.000 1.103 302 N CA -0.133 53.014 53.050 0.161 0.000 0.954 302 N CB 1.854 40.399 38.487 0.097 0.000 1.085 302 N HN 0.358 nan 8.380 nan 0.000 0.485 303 V N -0.451 119.572 119.914 0.181 0.000 2.472 303 V HA 0.392 4.496 4.120 -0.026 0.000 0.290 303 V C 0.137 176.338 176.094 0.179 0.000 1.037 303 V CA -1.039 61.366 62.300 0.176 0.000 0.908 303 V CB 1.655 33.591 31.823 0.189 0.000 0.985 303 V HN 0.323 nan 8.190 nan 0.000 0.454 304 D N 3.399 123.883 120.400 0.140 0.000 2.389 304 D HA 0.453 5.078 4.640 -0.026 0.000 0.247 304 D C -0.362 176.049 176.300 0.186 0.000 1.128 304 D CA 0.613 54.678 54.000 0.109 0.000 0.884 304 D CB 0.996 41.828 40.800 0.053 0.000 1.194 304 D HN 0.839 nan 8.370 nan 0.000 0.441 305 Y N -0.743 119.561 120.300 0.005 0.000 2.876 305 Y HA 0.401 4.936 4.550 -0.025 0.000 0.317 305 Y C 0.511 176.404 175.900 -0.011 0.000 1.369 305 Y CA -1.004 57.092 58.100 -0.007 0.000 1.101 305 Y CB 0.235 38.682 38.460 -0.023 0.000 1.346 305 Y HN 0.163 nan 8.280 nan 0.000 0.505 306 L N 0.714 121.943 121.223 0.010 0.000 2.017 306 L HA 0.066 4.390 4.340 -0.026 0.000 0.208 306 L C 1.629 178.359 176.870 -0.233 0.000 1.073 306 L CA 1.738 56.531 54.840 -0.079 0.000 0.745 306 L CB -0.399 41.681 42.059 0.035 0.000 0.894 306 L HN 1.019 nan 8.230 nan 0.000 0.432 307 G N -0.743 107.826 108.800 -0.385 0.000 4.294 307 G HA2 0.484 4.428 3.960 -0.026 0.000 0.301 307 G HA3 0.484 4.428 3.960 -0.026 0.000 0.301 307 G C 0.252 174.850 174.900 -0.504 0.000 1.321 307 G CA 0.375 45.295 45.100 -0.299 0.000 1.190 307 G HN 0.524 nan 8.290 nan 0.000 0.600 308 G N 0.060 108.488 108.800 -0.620 0.000 2.447 308 G HA2 0.166 4.110 3.960 -0.026 0.000 0.220 308 G HA3 0.166 4.110 3.960 -0.026 0.000 0.220 308 G C -0.591 173.906 174.900 -0.672 0.000 1.261 308 G CA -0.245 44.561 45.100 -0.489 0.000 1.000 308 G HN 1.207 nan 8.290 nan 0.000 0.515 309 Q N -0.753 118.917 119.800 -0.217 0.000 2.269 309 Q HA 0.700 5.024 4.340 -0.026 0.000 0.263 309 Q C -1.077 175.052 176.000 0.214 0.000 0.983 309 Q CA -0.986 54.846 55.803 0.049 0.000 0.777 309 Q CB 1.573 30.324 28.738 0.022 0.000 1.273 309 Q HN 0.718 nan 8.270 nan 0.000 0.440 310 I N 2.462 123.248 120.570 0.360 0.000 2.331 310 I HA 0.472 4.627 4.170 -0.026 0.000 0.292 310 I C 0.573 176.762 176.117 0.120 0.000 0.998 310 I CA -0.795 60.614 61.300 0.182 0.000 1.267 310 I CB 1.623 39.664 38.000 0.070 0.000 1.386 310 I HN 0.825 nan 8.210 nan 0.000 0.476 311 G N 3.701 112.563 108.800 0.102 0.000 2.356 311 G HA2 0.536 4.481 3.960 -0.026 0.000 0.298 311 G HA3 0.536 4.481 3.960 -0.026 0.000 0.298 311 G C -0.231 174.746 174.900 0.128 0.000 1.145 311 G CA -0.236 44.932 45.100 0.113 0.000 0.850 311 G HN 0.610 nan 8.290 nan 0.000 0.487 312 T N -0.898 113.769 114.554 0.187 0.000 2.863 312 T HA 0.622 4.956 4.350 -0.026 0.000 0.285 312 T C -1.175 173.747 174.700 0.370 0.000 1.009 312 T CA -0.819 61.426 62.100 0.242 0.000 0.989 312 T CB 1.858 70.852 68.868 0.210 0.000 1.004 312 T HN 0.368 nan 8.240 nan 0.000 0.455 313 F N 2.787 122.848 119.950 0.185 0.000 2.443 313 F HA 0.755 5.267 4.527 -0.025 0.000 0.369 313 F C -0.555 175.391 175.800 0.242 0.000 1.090 313 F CA -1.169 56.934 58.000 0.172 0.000 1.129 313 F CB 0.111 39.140 39.000 0.048 0.000 1.367 313 F HN 1.115 nan 8.300 nan 0.000 0.465 314 A N 5.362 128.213 122.820 0.051 0.000 2.594 314 A HA 0.584 4.889 4.320 -0.026 0.000 0.295 314 A C -0.083 177.516 177.584 0.024 0.000 1.071 314 A CA -0.620 51.415 52.037 -0.004 0.000 0.685 314 A CB 0.849 19.985 19.000 0.228 0.000 1.285 314 A HN 0.578 nan 8.150 nan 0.000 0.405 315 I N 0.533 121.095 120.570 -0.013 0.000 2.296 315 I HA -0.055 4.099 4.170 -0.026 0.000 0.242 315 I C 0.677 176.850 176.117 0.093 0.000 1.087 315 I CA 0.465 61.791 61.300 0.043 0.000 1.393 315 I CB -0.103 37.919 38.000 0.037 0.000 1.093 315 I HN 0.588 nan 8.210 nan 0.000 0.421 316 N N 0.708 119.457 118.700 0.081 0.000 2.508 316 N HA 0.057 4.781 4.740 -0.026 0.000 0.264 316 N C 0.091 175.767 175.510 0.278 0.000 1.216 316 N CA 0.118 53.242 53.050 0.123 0.000 0.943 316 N CB 1.570 40.072 38.487 0.025 0.000 1.113 316 N HN -0.011 nan 8.380 nan 0.000 0.447 317 F N 0.787 120.797 119.950 0.099 0.000 2.480 317 F HA 0.218 4.729 4.527 -0.025 0.000 0.212 317 F C 0.875 176.781 175.800 0.177 0.000 1.113 317 F CA -0.114 57.965 58.000 0.132 0.000 0.970 317 F CB -0.544 38.492 39.000 0.060 0.000 1.177 317 F HN 0.235 nan 8.300 nan 0.000 0.663 318 S N 2.001 117.801 115.700 0.166 0.000 2.572 318 S HA 0.501 4.956 4.470 -0.026 0.000 0.279 318 S C -0.730 173.924 174.600 0.090 0.000 1.341 318 S CA -0.389 57.848 58.200 0.061 0.000 1.043 318 S CB 0.315 63.584 63.200 0.114 0.000 0.887 318 S HN 0.505 nan 8.310 nan 0.000 0.516 319 R N 0.147 120.690 120.500 0.072 0.000 2.825 319 R HA 0.354 4.678 4.340 -0.026 0.000 0.274 319 R C -3.718 172.583 176.300 0.002 0.000 1.026 319 R CA -1.727 54.382 56.100 0.016 0.000 0.867 319 R CB 0.046 30.323 30.300 -0.039 0.000 1.268 319 R HN 0.299 nan 8.270 nan 0.000 0.491 320 P HA 0.084 nan 4.420 nan 0.000 0.271 320 P C -0.056 177.200 177.300 -0.073 0.000 1.216 320 P CA -0.131 62.925 63.100 -0.074 0.000 0.776 320 P CB 1.321 32.970 31.700 -0.085 0.000 0.881 321 A N 3.038 125.824 122.820 -0.057 0.000 2.251 321 A HA 0.181 4.485 4.320 -0.026 0.000 0.209 321 A C 2.190 179.746 177.584 -0.046 0.000 1.187 321 A CA 0.953 52.984 52.037 -0.009 0.000 0.823 321 A CB -1.231 17.789 19.000 0.034 0.000 0.846 321 A HN 0.598 nan 8.150 nan 0.000 0.486 322 G N 0.318 109.074 108.800 -0.074 0.000 2.574 322 G HA2 -0.369 3.575 3.960 -0.026 0.000 0.220 322 G HA3 -0.369 3.575 3.960 -0.026 0.000 0.220 322 G C 1.458 176.328 174.900 -0.049 0.000 1.173 322 G CA 1.527 46.588 45.100 -0.065 0.000 0.772 322 G HN 0.559 nan 8.290 nan 0.000 0.585 323 Q N -0.387 119.367 119.800 -0.075 0.000 2.119 323 Q HA 0.085 4.409 4.340 -0.026 0.000 0.201 323 Q C 2.835 178.815 176.000 -0.034 0.000 0.972 323 Q CA 0.878 56.642 55.803 -0.066 0.000 0.847 323 Q CB -0.391 28.283 28.738 -0.107 0.000 0.903 323 Q HN 0.353 nan 8.270 nan 0.000 0.433 324 V N 0.536 120.422 119.914 -0.047 0.000 2.287 324 V HA -0.280 3.824 4.120 -0.026 0.000 0.248 324 V C 1.987 178.158 176.094 0.127 0.000 1.053 324 V CA 1.729 64.066 62.300 0.062 0.000 1.027 324 V CB -0.442 31.431 31.823 0.084 0.000 0.646 324 V HN 0.364 nan 8.190 nan 0.000 0.447 325 I N 0.194 120.821 120.570 0.094 0.000 2.163 325 I HA -0.273 3.882 4.170 -0.026 0.000 0.243 325 I C 2.628 178.858 176.117 0.189 0.000 1.085 325 I CA 1.601 62.985 61.300 0.141 0.000 1.347 325 I CB -0.604 37.444 38.000 0.080 0.000 1.044 325 I HN 0.293 nan 8.210 nan 0.000 0.408 326 A N 0.145 123.034 122.820 0.115 0.000 1.858 326 A HA -0.313 3.991 4.320 -0.026 0.000 0.216 326 A C 2.256 179.931 177.584 0.151 0.000 1.190 326 A CA 2.138 54.260 52.037 0.142 0.000 0.617 326 A CB -0.788 18.254 19.000 0.070 0.000 0.827 326 A HN 0.452 nan 8.150 nan 0.000 0.443 327 Q N -1.539 118.296 119.800 0.059 0.000 2.096 327 Q HA -0.244 4.080 4.340 -0.026 0.000 0.204 327 Q C 1.868 177.689 176.000 -0.300 0.000 0.982 327 Q CA 2.395 58.125 55.803 -0.121 0.000 0.850 327 Q CB -0.630 28.084 28.738 -0.040 0.000 0.901 327 Q HN 0.694 nan 8.270 nan 0.000 0.422 328 Y N -0.183 120.001 120.300 -0.195 0.000 2.128 328 Y HA -0.310 4.223 4.550 -0.028 0.000 0.284 328 Y C 2.082 178.029 175.900 0.078 0.000 1.154 328 Y CA 2.021 60.075 58.100 -0.078 0.000 1.149 328 Y CB -0.898 37.599 38.460 0.061 0.000 0.976 328 Y HN 0.403 nan 8.280 nan 0.000 0.505 329 Y N 1.116 121.414 120.300 -0.002 0.000 2.128 329 Y HA -0.242 4.298 4.550 -0.017 0.000 0.284 329 Y C 2.214 178.109 175.900 -0.009 0.000 1.154 329 Y CA 2.210 60.287 58.100 -0.039 0.000 1.149 329 Y CB -0.462 38.015 38.460 0.029 0.000 0.976 329 Y HN 0.127 nan 8.280 nan 0.000 0.505 330 E N 0.257 120.381 120.200 -0.127 0.000 2.023 330 E HA -0.204 4.130 4.350 -0.026 0.000 0.196 330 E C 2.132 178.797 176.600 0.108 0.000 1.003 330 E CA 1.471 57.797 56.400 -0.123 0.000 0.809 330 E CB -0.939 28.802 29.700 0.068 0.000 0.755 330 E HN 0.432 nan 8.360 nan 0.000 0.449 331 F N 1.226 121.207 119.950 0.052 0.000 2.032 331 F HA -0.232 4.280 4.527 -0.024 0.000 0.297 331 F C 2.629 178.381 175.800 -0.079 0.000 1.125 331 F CA 0.781 58.818 58.000 0.061 0.000 1.202 331 F CB -1.395 37.609 39.000 0.005 0.000 0.958 331 F HN 0.028 nan 8.300 nan 0.000 0.491 332 L N 0.132 121.320 121.223 -0.059 0.000 2.013 332 L HA -0.274 4.051 4.340 -0.026 0.000 0.212 332 L C 2.744 179.534 176.870 -0.133 0.000 1.073 332 L CA 2.286 57.017 54.840 -0.181 0.000 0.753 332 L CB -0.537 41.301 42.059 -0.368 0.000 0.890 332 L HN 0.266 nan 8.230 nan 0.000 0.432 333 R N -0.237 120.131 120.500 -0.220 0.000 2.093 333 R HA -0.106 4.218 4.340 -0.026 0.000 0.224 333 R C 2.065 178.279 176.300 -0.143 0.000 1.101 333 R CA 1.038 57.004 56.100 -0.223 0.000 0.979 333 R CB -0.355 29.684 30.300 -0.436 0.000 0.877 333 R HN 0.309 nan 8.270 nan 0.000 0.441 334 L N 0.560 121.708 121.223 -0.124 0.000 2.130 334 L HA 0.223 4.548 4.340 -0.026 0.000 0.200 334 L C 1.324 178.200 176.870 0.010 0.000 1.075 334 L CA 0.703 55.486 54.840 -0.096 0.000 0.768 334 L CB -0.842 41.072 42.059 -0.242 0.000 0.933 334 L HN 0.607 nan 8.230 nan 0.000 0.451 335 G N 0.036 108.895 108.800 0.099 0.000 2.749 335 G HA2 -0.320 3.625 3.960 -0.026 0.000 0.242 335 G HA3 -0.320 3.625 3.960 -0.026 0.000 0.242 335 G C 0.475 175.439 174.900 0.108 0.000 1.364 335 G CA 0.356 45.505 45.100 0.082 0.000 0.888 335 G HN 0.205 nan 8.290 nan 0.000 0.566 336 R N -0.006 120.554 120.500 0.099 0.000 2.113 336 R HA -0.124 4.200 4.340 -0.026 0.000 0.231 336 R C 2.623 178.982 176.300 0.099 0.000 1.129 336 R CA 2.097 58.303 56.100 0.178 0.000 0.915 336 R CB -0.652 29.761 30.300 0.188 0.000 0.837 336 R HN 0.793 nan 8.270 nan 0.000 0.430 337 E N -0.446 119.799 120.200 0.075 0.000 2.149 337 E HA -0.263 4.071 4.350 -0.026 0.000 0.215 337 E C 1.912 178.515 176.600 0.005 0.000 1.055 337 E CA 1.975 58.401 56.400 0.043 0.000 0.870 337 E CB -0.368 29.349 29.700 0.027 0.000 0.764 337 E HN 0.502 nan 8.360 nan 0.000 0.463 338 G N -1.134 107.653 108.800 -0.020 0.000 2.402 338 G HA2 -0.245 3.700 3.960 -0.026 0.000 0.216 338 G HA3 -0.245 3.700 3.960 -0.026 0.000 0.216 338 G C 1.187 175.984 174.900 -0.173 0.000 1.162 338 G CA 0.883 45.931 45.100 -0.087 0.000 0.777 338 G HN 0.310 nan 8.290 nan 0.000 0.539 339 Y N 1.479 121.576 120.300 -0.338 0.000 2.097 339 Y HA -0.148 4.387 4.550 -0.026 0.000 0.282 339 Y C 3.389 179.078 175.900 -0.352 0.000 1.152 339 Y CA 1.923 59.693 58.100 -0.551 0.000 1.136 339 Y CB -0.715 36.865 38.460 -1.467 0.000 0.975 339 Y HN 0.138 nan 8.280 nan 0.000 0.498 340 T N -0.142 114.358 114.554 -0.089 0.000 2.714 340 T HA -0.290 4.044 4.350 -0.026 0.000 0.268 340 T C 1.811 176.551 174.700 0.065 0.000 1.036 340 T CA 2.057 64.214 62.100 0.096 0.000 1.148 340 T CB -0.253 68.701 68.868 0.144 0.000 0.856 340 T HN 0.229 nan 8.240 nan 0.000 0.462 341 K N 0.146 120.547 120.400 0.001 0.000 2.031 341 K HA 0.035 4.340 4.320 -0.026 0.000 0.205 341 K C 2.328 178.918 176.600 -0.017 0.000 1.049 341 K CA 0.620 56.903 56.287 -0.007 0.000 0.939 341 K CB -0.423 32.056 32.500 -0.034 0.000 0.717 341 K HN 0.092 nan 8.250 nan 0.000 0.438 342 V N 1.760 121.630 119.914 -0.074 0.000 2.231 342 V HA -0.333 3.771 4.120 -0.026 0.000 0.248 342 V C 2.339 178.459 176.094 0.044 0.000 1.054 342 V CA 1.797 64.051 62.300 -0.078 0.000 1.015 342 V CB -0.584 31.121 31.823 -0.197 0.000 0.638 342 V HN 0.373 nan 8.190 nan 0.000 0.444 343 Q N 0.070 119.950 119.800 0.133 0.000 2.084 343 Q HA -0.205 4.119 4.340 -0.026 0.000 0.202 343 Q C 2.042 178.233 176.000 0.318 0.000 0.978 343 Q CA 1.949 57.919 55.803 0.278 0.000 0.844 343 Q CB -0.939 28.057 28.738 0.431 0.000 0.898 343 Q HN 0.766 nan 8.270 nan 0.000 0.426 344 N N 0.791 119.647 118.700 0.260 0.000 2.149 344 N HA -0.151 4.573 4.740 -0.026 0.000 0.188 344 N C 1.756 177.368 175.510 0.170 0.000 1.019 344 N CA 1.251 54.443 53.050 0.238 0.000 0.857 344 N CB -0.168 38.402 38.487 0.137 0.000 0.997 344 N HN 0.305 nan 8.380 nan 0.000 0.426 345 A N 0.381 123.257 122.820 0.093 0.000 1.903 345 A HA -0.233 4.071 4.320 -0.026 0.000 0.219 345 A C 2.345 179.966 177.584 0.062 0.000 1.191 345 A CA 2.023 54.086 52.037 0.043 0.000 0.638 345 A CB -0.907 18.088 19.000 -0.009 0.000 0.823 345 A HN 0.252 nan 8.150 nan 0.000 0.451 346 S N -1.753 113.995 115.700 0.079 0.000 2.355 346 S HA -0.113 4.341 4.470 -0.026 0.000 0.222 346 S C 1.830 176.447 174.600 0.029 0.000 1.031 346 S CA 1.425 59.660 58.200 0.059 0.000 0.993 346 S CB -0.564 62.680 63.200 0.074 0.000 0.859 346 S HN 0.635 nan 8.310 nan 0.000 0.453 347 Y N 2.396 122.749 120.300 0.088 0.000 2.193 347 Y HA -0.201 4.333 4.550 -0.026 0.000 0.285 347 Y C 2.668 178.597 175.900 0.048 0.000 1.166 347 Y CA 1.309 59.441 58.100 0.053 0.000 1.181 347 Y CB -0.529 37.952 38.460 0.035 0.000 0.976 347 Y HN 0.340 nan 8.280 nan 0.000 0.520 348 Q N -0.717 119.193 119.800 0.183 0.000 2.096 348 Q HA -0.180 4.145 4.340 -0.026 0.000 0.204 348 Q C 2.387 178.449 176.000 0.103 0.000 0.982 348 Q CA 2.001 57.868 55.803 0.107 0.000 0.850 348 Q CB -0.465 28.304 28.738 0.052 0.000 0.901 348 Q HN 0.369 nan 8.270 nan 0.000 0.422 349 V N 0.957 120.927 119.914 0.092 0.000 2.270 349 V HA -0.263 3.842 4.120 -0.026 0.000 0.245 349 V C 2.343 178.545 176.094 0.181 0.000 1.043 349 V CA 1.707 64.078 62.300 0.118 0.000 1.014 349 V CB -1.124 30.750 31.823 0.086 0.000 0.645 349 V HN 0.382 nan 8.190 nan 0.000 0.447 350 A N 0.432 123.338 122.820 0.144 0.000 1.859 350 A HA -0.276 4.029 4.320 -0.026 0.000 0.218 350 A C 2.475 180.108 177.584 0.081 0.000 1.209 350 A CA 2.912 55.014 52.037 0.108 0.000 0.639 350 A CB -1.221 17.811 19.000 0.054 0.000 0.835 350 A HN 0.622 nan 8.150 nan 0.000 0.450 351 A N -1.592 121.285 122.820 0.094 0.000 1.892 351 A HA -0.205 4.100 4.320 -0.026 0.000 0.218 351 A C 2.200 179.806 177.584 0.037 0.000 1.188 351 A CA 2.072 54.139 52.037 0.050 0.000 0.631 351 A CB -1.034 18.009 19.000 0.073 0.000 0.822 351 A HN 0.934 nan 8.150 nan 0.000 0.447 352 Y N 0.475 120.752 120.300 -0.038 0.000 2.128 352 Y HA -0.192 4.342 4.550 -0.026 0.000 0.284 352 Y C 1.970 177.822 175.900 -0.080 0.000 1.154 352 Y CA 1.948 60.013 58.100 -0.058 0.000 1.149 352 Y CB -0.403 38.028 38.460 -0.048 0.000 0.976 352 Y HN 0.222 nan 8.280 nan 0.000 0.505 353 L N -0.073 121.084 121.223 -0.110 0.000 2.042 353 L HA -0.261 4.063 4.340 -0.026 0.000 0.210 353 L C 2.854 179.563 176.870 -0.269 0.000 1.076 353 L CA 1.259 55.966 54.840 -0.221 0.000 0.749 353 L CB -1.114 40.936 42.059 -0.015 0.000 0.893 353 L HN 0.381 nan 8.230 nan 0.000 0.432 354 A N 0.098 122.790 122.820 -0.213 0.000 1.892 354 A HA -0.277 4.027 4.320 -0.026 0.000 0.218 354 A C 1.897 179.207 177.584 -0.456 0.000 1.188 354 A CA 2.333 54.156 52.037 -0.356 0.000 0.631 354 A CB -0.669 18.115 19.000 -0.361 0.000 0.822 354 A HN 0.380 nan 8.150 nan 0.000 0.447 355 D N -0.555 119.637 120.400 -0.347 0.000 2.178 355 D HA -0.085 4.540 4.640 -0.026 0.000 0.202 355 D C 1.953 178.082 176.300 -0.285 0.000 0.974 355 D CA 1.124 54.948 54.000 -0.292 0.000 0.841 355 D CB -0.138 40.541 40.800 -0.201 0.000 0.953 355 D HN 0.437 nan 8.370 nan 0.000 0.478 356 E N -0.076 119.891 120.200 -0.389 0.000 2.170 356 E HA 0.052 4.386 4.350 -0.026 0.000 0.191 356 E C 2.297 178.706 176.600 -0.319 0.000 0.981 356 E CA 0.129 56.297 56.400 -0.386 0.000 0.830 356 E CB 0.112 29.454 29.700 -0.597 0.000 0.775 356 E HN 0.378 nan 8.360 nan 0.000 0.470 357 I N 1.028 121.386 120.570 -0.352 0.000 2.676 357 I HA -0.145 4.010 4.170 -0.026 0.000 0.259 357 I C 2.311 178.412 176.117 -0.026 0.000 1.194 357 I CA 0.600 61.670 61.300 -0.385 0.000 1.473 357 I CB -0.165 37.454 38.000 -0.635 0.000 1.096 357 I HN -0.043 nan 8.210 nan 0.000 0.443 358 A N 0.926 123.799 122.820 0.087 0.000 1.969 358 A HA -0.182 4.123 4.320 -0.026 0.000 0.218 358 A C 2.228 179.873 177.584 0.101 0.000 1.169 358 A CA 1.331 53.528 52.037 0.266 0.000 0.635 358 A CB -0.344 18.758 19.000 0.170 0.000 0.810 358 A HN 0.301 nan 8.150 nan 0.000 0.445 359 K N -0.393 120.007 120.400 -0.000 0.000 2.362 359 K HA 0.073 4.377 4.320 -0.026 0.000 0.200 359 K C 1.256 177.848 176.600 -0.013 0.000 1.046 359 K CA 0.725 56.998 56.287 -0.023 0.000 0.952 359 K CB -0.153 32.314 32.500 -0.054 0.000 0.753 359 K HN 0.476 nan 8.250 nan 0.000 0.466 360 L N -0.948 120.289 121.223 0.022 0.000 2.463 360 L HA 0.184 4.508 4.340 -0.026 0.000 0.219 360 L C 1.054 177.944 176.870 0.034 0.000 1.088 360 L CA -0.045 54.836 54.840 0.068 0.000 0.849 360 L CB 0.443 42.564 42.059 0.104 0.000 1.012 360 L HN 0.117 nan 8.230 nan 0.000 0.468 361 G N -0.246 108.409 108.800 -0.242 0.000 2.645 361 G HA2 0.438 4.382 3.960 -0.026 0.000 0.292 361 G HA3 0.438 4.382 3.960 -0.026 0.000 0.292 361 G C -2.928 171.482 174.900 -0.817 0.000 1.415 361 G CA -0.488 44.206 45.100 -0.677 0.000 0.785 361 G HN -0.317 nan 8.290 nan 0.000 0.483 362 P HA 0.361 nan 4.420 nan 0.000 0.256 362 P C -1.495 175.601 177.300 -0.339 0.000 1.689 362 P CA -0.143 62.741 63.100 -0.360 0.000 1.124 362 P CB -0.148 31.418 31.700 -0.222 0.000 1.766 363 Y N 0.008 120.287 120.300 -0.035 0.000 2.549 363 Y HA 0.520 5.055 4.550 -0.026 0.000 0.339 363 Y C 0.852 176.646 175.900 -0.177 0.000 1.053 363 Y CA -1.433 56.592 58.100 -0.126 0.000 1.105 363 Y CB 1.807 40.074 38.460 -0.322 0.000 1.258 363 Y HN 0.269 nan 8.280 nan 0.000 0.478 364 E N 1.677 121.860 120.200 -0.028 0.000 2.176 364 E HA 0.453 4.787 4.350 -0.026 0.000 0.267 364 E C -1.888 174.641 176.600 -0.118 0.000 0.893 364 E CA -0.586 55.801 56.400 -0.021 0.000 0.761 364 E CB 0.814 30.527 29.700 0.023 0.000 1.133 364 E HN 0.476 nan 8.360 nan 0.000 0.409 365 F N 4.802 124.831 119.950 0.131 0.000 2.405 365 F HA 0.305 4.816 4.527 -0.026 0.000 0.355 365 F C 1.022 176.888 175.800 0.109 0.000 1.121 365 F CA -0.410 57.667 58.000 0.127 0.000 1.112 365 F CB 0.851 39.897 39.000 0.078 0.000 1.126 365 F HN 0.556 nan 8.300 nan 0.000 0.481 366 I N 1.422 122.141 120.570 0.249 0.000 3.226 366 I HA -0.017 4.137 4.170 -0.026 0.000 0.277 366 I C 0.354 176.615 176.117 0.239 0.000 1.243 366 I CA 0.763 62.193 61.300 0.216 0.000 1.459 366 I CB 0.212 38.309 38.000 0.163 0.000 1.093 366 I HN 0.470 nan 8.210 nan 0.000 0.453 367 C N 0.715 120.173 119.300 0.263 0.000 2.928 367 C HA 0.254 4.698 4.460 -0.026 0.000 0.396 367 C C 1.064 176.152 174.990 0.162 0.000 1.052 367 C CA -0.486 58.637 59.018 0.176 0.000 1.251 367 C CB 0.316 28.133 27.740 0.129 0.000 1.684 367 C HN 0.460 nan 8.230 nan 0.000 0.501 368 T N 0.324 114.912 114.554 0.057 0.000 3.145 368 T HA 0.392 4.727 4.350 -0.026 0.000 0.255 368 T C 1.149 175.831 174.700 -0.031 0.000 1.039 368 T CA 0.662 62.724 62.100 -0.063 0.000 0.928 368 T CB 0.091 68.854 68.868 -0.175 0.000 1.029 368 T HN 2.149 nan 8.240 nan 0.000 0.554 369 G N 2.081 110.895 108.800 0.023 0.000 2.324 369 G HA2 -0.240 3.705 3.960 -0.026 0.000 0.292 369 G HA3 -0.240 3.705 3.960 -0.026 0.000 0.292 369 G C -0.260 174.740 174.900 0.167 0.000 1.079 369 G CA -0.645 44.502 45.100 0.078 0.000 1.026 369 G HN 0.638 nan 8.290 nan 0.000 0.506 370 R N 0.075 120.628 120.500 0.088 0.000 2.494 370 R HA 0.411 4.735 4.340 -0.026 0.000 0.305 370 R C -1.549 174.672 176.300 -0.132 0.000 0.959 370 R CA -2.103 53.997 56.100 0.001 0.000 0.864 370 R CB 1.938 32.227 30.300 -0.020 0.000 1.159 370 R HN 0.029 nan 8.270 nan 0.000 0.446 371 P HA -0.213 nan 4.420 nan 0.000 0.218 371 P C 0.324 177.512 177.300 -0.186 0.000 1.146 371 P CA 1.341 64.001 63.100 -0.733 0.000 0.813 371 P CB 0.212 31.515 31.700 -0.662 0.000 0.778 372 D N -0.977 119.391 120.400 -0.053 0.000 2.354 372 D HA -0.046 4.578 4.640 -0.026 0.000 0.209 372 D C 1.222 177.682 176.300 0.266 0.000 1.015 372 D CA 0.549 54.622 54.000 0.122 0.000 0.867 372 D CB -0.198 40.646 40.800 0.073 0.000 0.933 372 D HN 0.242 nan 8.370 nan 0.000 0.520 373 E N 0.104 120.362 120.200 0.097 0.000 2.447 373 E HA 0.370 4.705 4.350 -0.026 0.000 0.204 373 E C 0.911 177.321 176.600 -0.317 0.000 0.977 373 E CA 0.148 56.609 56.400 0.102 0.000 0.950 373 E CB 1.340 31.071 29.700 0.051 0.000 0.975 373 E HN 0.321 nan 8.360 nan 0.000 0.496 374 G N 1.075 109.417 108.800 -0.763 0.000 2.336 374 G HA2 0.191 4.135 3.960 -0.026 0.000 0.286 374 G HA3 0.191 4.135 3.960 -0.026 0.000 0.286 374 G C -1.076 173.218 174.900 -1.009 0.000 1.269 374 G CA -0.677 43.531 45.100 -1.488 0.000 0.873 374 G HN 0.104 nan 8.290 nan 0.000 0.494 375 I N -1.230 118.896 120.570 -0.740 0.000 3.156 375 I HA 0.611 4.766 4.170 -0.026 0.000 0.306 375 I C -2.270 173.629 176.117 -0.364 0.000 1.048 375 I CA -2.125 58.882 61.300 -0.488 0.000 1.207 375 I CB 1.553 39.268 38.000 -0.476 0.000 1.456 375 I HN 0.112 nan 8.210 nan 0.000 0.616 376 P HA 0.279 nan 4.420 nan 0.000 0.241 376 P C -1.163 176.038 177.300 -0.165 0.000 1.760 376 P CA 0.134 62.902 63.100 -0.553 0.000 1.081 376 P CB -0.038 31.269 31.700 -0.654 0.000 1.975 377 A N 1.695 124.460 122.820 -0.092 0.000 2.488 377 A HA 0.548 4.852 4.320 -0.026 0.000 0.298 377 A C -0.864 176.741 177.584 0.034 0.000 1.044 377 A CA -0.595 51.427 52.037 -0.025 0.000 0.693 377 A CB 1.460 20.436 19.000 -0.039 0.000 1.272 377 A HN 0.062 nan 8.150 nan 0.000 0.402 378 V N 0.917 120.878 119.914 0.079 0.000 2.407 378 V HA 0.514 4.619 4.120 -0.026 0.000 0.278 378 V C -0.087 176.153 176.094 0.244 0.000 1.037 378 V CA -0.415 61.990 62.300 0.174 0.000 0.900 378 V CB 0.828 32.755 31.823 0.174 0.000 0.983 378 V HN 1.070 nan 8.190 nan 0.000 0.459 379 C N 8.365 127.849 119.300 0.305 0.000 2.446 379 C HA 0.876 5.320 4.460 -0.026 0.000 0.329 379 C C -0.835 174.297 174.990 0.235 0.000 1.166 379 C CA -0.765 58.376 59.018 0.203 0.000 1.341 379 C CB -0.054 27.753 27.740 0.113 0.000 1.970 379 C HN 0.842 nan 8.230 nan 0.000 0.452 380 F N 4.166 124.002 119.950 -0.190 0.000 2.626 380 F HA 0.866 5.378 4.527 -0.027 0.000 0.311 380 F C -0.877 174.732 175.800 -0.320 0.000 1.088 380 F CA -1.017 56.754 58.000 -0.381 0.000 0.949 380 F CB 1.182 39.663 39.000 -0.866 0.000 1.322 380 F HN 0.684 nan 8.300 nan 0.000 0.461 381 K N 1.839 122.131 120.400 -0.181 0.000 2.444 381 K HA 0.703 5.007 4.320 -0.026 0.000 0.252 381 K C -1.550 175.053 176.600 0.005 0.000 0.993 381 K CA -0.976 55.205 56.287 -0.178 0.000 0.847 381 K CB 2.414 34.830 32.500 -0.141 0.000 1.340 381 K HN 0.836 nan 8.250 nan 0.000 0.446 382 L N 2.185 123.413 121.223 0.008 0.000 2.410 382 L HA 0.183 4.507 4.340 -0.026 0.000 0.273 382 L C 0.349 177.225 176.870 0.010 0.000 1.152 382 L CA -0.411 54.471 54.840 0.071 0.000 0.855 382 L CB 0.462 42.528 42.059 0.012 0.000 1.129 382 L HN 0.622 nan 8.230 nan 0.000 0.463 383 K N 2.121 122.525 120.400 0.007 0.000 2.511 383 K HA -0.055 4.249 4.320 -0.026 0.000 0.280 383 K C -0.504 176.079 176.600 -0.028 0.000 1.008 383 K CA -0.203 56.075 56.287 -0.014 0.000 1.050 383 K CB 0.197 32.682 32.500 -0.026 0.000 0.889 383 K HN 0.411 nan 8.250 nan 0.000 0.484 384 D N 1.799 122.185 120.400 -0.023 0.000 2.531 384 D HA 0.029 4.654 4.640 -0.026 0.000 0.239 384 D C 1.117 177.399 176.300 -0.029 0.000 1.144 384 D CA 1.349 55.333 54.000 -0.026 0.000 0.869 384 D CB 0.446 41.234 40.800 -0.020 0.000 1.160 384 D HN 0.717 nan 8.370 nan 0.000 0.484 385 G N 2.044 110.825 108.800 -0.032 0.000 2.233 385 G HA2 -0.348 3.597 3.960 -0.026 0.000 0.270 385 G HA3 -0.348 3.597 3.960 -0.026 0.000 0.270 385 G C 0.313 175.188 174.900 -0.042 0.000 1.011 385 G CA 0.641 45.721 45.100 -0.033 0.000 0.762 385 G HN 0.547 nan 8.290 nan 0.000 0.511 386 E N -0.085 120.082 120.200 -0.055 0.000 2.191 386 E HA 0.565 4.899 4.350 -0.026 0.000 0.274 386 E C -0.881 175.659 176.600 -0.100 0.000 0.948 386 E CA -0.846 55.511 56.400 -0.072 0.000 0.802 386 E CB 1.094 30.747 29.700 -0.078 0.000 1.137 386 E HN 0.113 nan 8.360 nan 0.000 0.397 387 D N 4.286 124.620 120.400 -0.111 0.000 2.389 387 D HA 0.277 4.901 4.640 -0.026 0.000 0.256 387 D C -1.899 174.295 176.300 -0.177 0.000 1.239 387 D CA -1.606 52.309 54.000 -0.143 0.000 0.925 387 D CB 1.216 41.959 40.800 -0.094 0.000 1.145 387 D HN 0.294 nan 8.370 nan 0.000 0.542 388 P HA 0.261 nan 4.420 nan 0.000 0.249 388 P C 0.727 177.871 177.300 -0.259 0.000 1.229 388 P CA 0.325 63.244 63.100 -0.301 0.000 0.788 388 P CB 0.530 31.959 31.700 -0.452 0.000 1.072 389 G N -0.322 108.326 108.800 -0.253 0.000 2.154 389 G HA2 -0.130 3.814 3.960 -0.026 0.000 0.186 389 G HA3 -0.130 3.814 3.960 -0.026 0.000 0.186 389 G C -0.313 174.644 174.900 0.095 0.000 1.000 389 G CA -0.161 44.920 45.100 -0.032 0.000 0.664 389 G HN 0.538 nan 8.290 nan 0.000 0.513 390 Y N -1.708 118.620 120.300 0.045 0.000 2.573 390 Y HA 0.697 5.231 4.550 -0.026 0.000 0.328 390 Y C -0.129 175.808 175.900 0.062 0.000 1.170 390 Y CA -0.960 57.175 58.100 0.059 0.000 1.078 390 Y CB 0.214 38.715 38.460 0.068 0.000 1.341 390 Y HN 0.726 nan 8.280 nan 0.000 0.459 391 T N -0.323 114.382 114.554 0.251 0.000 2.881 391 T HA 0.446 4.780 4.350 -0.026 0.000 0.278 391 T C 0.681 175.527 174.700 0.243 0.000 0.982 391 T CA -0.775 61.441 62.100 0.194 0.000 0.989 391 T CB 1.020 70.011 68.868 0.206 0.000 1.058 391 T HN 0.839 nan 8.240 nan 0.000 0.529 392 L N 0.026 121.281 121.223 0.052 0.000 2.217 392 L HA 0.016 4.341 4.340 -0.026 0.000 0.211 392 L C 2.352 179.173 176.870 -0.082 0.000 1.107 392 L CA 0.898 55.704 54.840 -0.057 0.000 0.783 392 L CB -0.754 41.134 42.059 -0.285 0.000 0.919 392 L HN 0.687 nan 8.230 nan 0.000 0.442 393 Y N 0.710 121.000 120.300 -0.017 0.000 2.053 393 Y HA -0.330 4.204 4.550 -0.026 0.000 0.277 393 Y C 2.562 178.469 175.900 0.011 0.000 1.159 393 Y CA 1.506 59.602 58.100 -0.006 0.000 1.125 393 Y CB -0.800 37.665 38.460 0.009 0.000 0.969 393 Y HN 0.224 nan 8.280 nan 0.000 0.492 394 D N -0.245 120.289 120.400 0.223 0.000 2.133 394 D HA -0.186 4.438 4.640 -0.026 0.000 0.195 394 D C 2.214 178.549 176.300 0.059 0.000 0.997 394 D CA 1.444 55.530 54.000 0.143 0.000 0.840 394 D CB -0.503 40.404 40.800 0.179 0.000 0.947 394 D HN 0.240 nan 8.370 nan 0.000 0.452 395 L N 0.801 122.029 121.223 0.009 0.000 2.072 395 L HA -0.099 4.225 4.340 -0.026 0.000 0.205 395 L C 2.401 179.200 176.870 -0.117 0.000 1.079 395 L CA 1.509 56.266 54.840 -0.137 0.000 0.752 395 L CB -1.000 40.931 42.059 -0.214 0.000 0.906 395 L HN -0.096 nan 8.230 nan 0.000 0.436 396 S N -0.821 114.841 115.700 -0.063 0.000 2.380 396 S HA -0.319 4.135 4.470 -0.026 0.000 0.229 396 S C 2.093 176.702 174.600 0.015 0.000 1.043 396 S CA 1.967 60.153 58.200 -0.023 0.000 1.038 396 S CB -0.461 62.747 63.200 0.013 0.000 0.872 396 S HN 0.644 nan 8.310 nan 0.000 0.456 397 E N -0.276 119.944 120.200 0.032 0.000 2.047 397 E HA -0.156 4.178 4.350 -0.026 0.000 0.191 397 E C 2.333 178.940 176.600 0.012 0.000 0.987 397 E CA 0.787 57.209 56.400 0.036 0.000 0.799 397 E CB -0.052 29.677 29.700 0.048 0.000 0.752 397 E HN 0.275 nan 8.360 nan 0.000 0.449 398 R N 0.546 121.041 120.500 -0.008 0.000 2.083 398 R HA -0.099 4.226 4.340 -0.026 0.000 0.237 398 R C 2.453 178.740 176.300 -0.022 0.000 1.137 398 R CA 0.846 56.924 56.100 -0.036 0.000 0.951 398 R CB -1.141 29.133 30.300 -0.044 0.000 0.851 398 R HN 0.306 nan 8.270 nan 0.000 0.434 399 L N 0.006 121.223 121.223 -0.010 0.000 2.083 399 L HA -0.087 4.238 4.340 -0.026 0.000 0.209 399 L C 2.700 179.666 176.870 0.161 0.000 1.083 399 L CA 1.133 56.019 54.840 0.076 0.000 0.752 399 L CB -0.315 41.757 42.059 0.022 0.000 0.899 399 L HN 0.168 nan 8.230 nan 0.000 0.433 400 R N 0.341 120.898 120.500 0.096 0.000 2.091 400 R HA -0.155 4.170 4.340 -0.026 0.000 0.238 400 R C 2.177 178.501 176.300 0.040 0.000 1.136 400 R CA 1.205 57.353 56.100 0.081 0.000 0.959 400 R CB -0.264 30.070 30.300 0.057 0.000 0.856 400 R HN 0.337 nan 8.270 nan 0.000 0.437 401 L N 0.036 121.267 121.223 0.015 0.000 2.551 401 L HA -0.143 4.182 4.340 -0.026 0.000 0.230 401 L C 1.663 178.527 176.870 -0.010 0.000 1.163 401 L CA 1.090 55.919 54.840 -0.019 0.000 0.826 401 L CB -0.138 41.883 42.059 -0.063 0.000 0.943 401 L HN 0.136 nan 8.230 nan 0.000 0.452 402 R N -0.990 119.537 120.500 0.046 0.000 2.437 402 R HA 0.209 4.533 4.340 -0.026 0.000 0.257 402 R C 1.255 177.507 176.300 -0.080 0.000 0.927 402 R CA 0.539 56.675 56.100 0.059 0.000 1.078 402 R CB 0.843 31.273 30.300 0.216 0.000 1.161 402 R HN 0.291 nan 8.270 nan 0.000 0.529 403 G N -0.122 108.620 108.800 -0.095 0.000 2.201 403 G HA2 -0.224 3.720 3.960 -0.026 0.000 0.212 403 G HA3 -0.224 3.720 3.960 -0.026 0.000 0.212 403 G C -0.460 174.303 174.900 -0.229 0.000 0.994 403 G CA -0.603 44.362 45.100 -0.225 0.000 0.644 403 G HN 0.221 nan 8.290 nan 0.000 0.508 404 W N 1.223 122.531 121.300 0.013 0.000 2.331 404 W HA 0.665 5.311 4.660 -0.024 0.000 0.306 404 W C 0.487 177.005 176.519 -0.002 0.000 1.162 404 W CA -0.849 56.503 57.345 0.012 0.000 1.232 404 W CB 1.317 30.794 29.460 0.030 0.000 1.235 404 W HN 0.131 nan 8.180 nan 0.000 0.479 405 Q N 3.407 123.350 119.800 0.240 0.000 2.456 405 Q HA 0.384 4.708 4.340 -0.026 0.000 0.234 405 Q C -1.357 174.724 176.000 0.136 0.000 1.061 405 Q CA -0.149 55.745 55.803 0.151 0.000 0.896 405 Q CB 0.592 29.388 28.738 0.096 0.000 1.233 405 Q HN 0.353 nan 8.270 nan 0.000 0.506 406 V N 7.661 127.641 119.914 0.110 0.000 2.407 406 V HA 0.539 4.643 4.120 -0.026 0.000 0.291 406 V C -2.199 173.917 176.094 0.037 0.000 1.018 406 V CA -1.717 60.613 62.300 0.050 0.000 0.842 406 V CB 1.536 33.367 31.823 0.014 0.000 0.996 406 V HN 0.760 nan 8.190 nan 0.000 0.426 407 P HA 0.538 nan 4.420 nan 0.000 0.284 407 P C -0.835 176.428 177.300 -0.060 0.000 1.253 407 P CA -0.230 62.934 63.100 0.107 0.000 0.800 407 P CB 1.930 33.788 31.700 0.263 0.000 0.961 408 A N 3.604 126.380 122.820 -0.074 0.000 2.350 408 A HA 0.902 5.207 4.320 -0.026 0.000 0.324 408 A C -0.746 176.732 177.584 -0.178 0.000 1.118 408 A CA -0.477 51.334 52.037 -0.378 0.000 0.783 408 A CB 0.594 19.309 19.000 -0.474 0.000 1.236 408 A HN 0.574 nan 8.150 nan 0.000 0.457 409 F N -1.082 118.729 119.950 -0.232 0.000 2.831 409 F HA 0.771 5.283 4.527 -0.026 0.000 0.318 409 F C -0.141 175.579 175.800 -0.134 0.000 1.174 409 F CA -0.526 57.421 58.000 -0.088 0.000 0.918 409 F CB 0.907 39.894 39.000 -0.022 0.000 1.364 409 F HN 0.572 nan 8.300 nan 0.000 0.475 410 T N 0.216 114.945 114.554 0.291 0.000 2.902 410 T HA 0.749 5.084 4.350 -0.026 0.000 0.283 410 T C -0.406 174.375 174.700 0.134 0.000 1.009 410 T CA -0.781 61.399 62.100 0.134 0.000 1.051 410 T CB 1.385 70.313 68.868 0.101 0.000 0.999 410 T HN 0.757 nan 8.240 nan 0.000 0.474 411 L N 1.695 122.932 121.223 0.023 0.000 2.456 411 L HA 0.573 4.897 4.340 -0.026 0.000 0.257 411 L C 1.583 178.354 176.870 -0.166 0.000 1.162 411 L CA -0.998 53.786 54.840 -0.094 0.000 0.808 411 L CB 0.192 42.204 42.059 -0.077 0.000 1.136 411 L HN 0.982 nan 8.230 nan 0.000 0.466 412 G N -0.514 108.111 108.800 -0.291 0.000 2.529 412 G HA2 0.401 4.345 3.960 -0.026 0.000 0.277 412 G HA3 0.401 4.345 3.960 -0.026 0.000 0.277 412 G C 0.629 175.464 174.900 -0.108 0.000 1.383 412 G CA 0.175 45.154 45.100 -0.201 0.000 1.050 412 G HN 1.031 nan 8.290 nan 0.000 0.526 413 G N -0.449 108.312 108.800 -0.065 0.000 2.629 413 G HA2 -0.326 3.618 3.960 -0.026 0.000 0.313 413 G HA3 -0.326 3.618 3.960 -0.026 0.000 0.313 413 G C 0.892 175.770 174.900 -0.037 0.000 1.217 413 G CA 0.909 45.986 45.100 -0.039 0.000 0.994 413 G HN 0.740 nan 8.290 nan 0.000 0.549 414 E N 0.953 121.130 120.200 -0.039 0.000 2.481 414 E HA 0.471 4.805 4.350 -0.026 0.000 0.198 414 E C 1.706 178.282 176.600 -0.040 0.000 1.027 414 E CA 0.466 56.846 56.400 -0.033 0.000 0.900 414 E CB 0.594 30.278 29.700 -0.027 0.000 0.993 414 E HN 0.703 nan 8.360 nan 0.000 0.482 415 A N 0.907 123.695 122.820 -0.054 0.000 2.610 415 A HA 0.090 4.395 4.320 -0.026 0.000 0.286 415 A C 1.624 179.176 177.584 -0.054 0.000 1.306 415 A CA -0.125 51.877 52.037 -0.058 0.000 0.942 415 A CB -0.230 18.723 19.000 -0.078 0.000 1.112 415 A HN 0.065 nan 8.150 nan 0.000 0.527 416 T N -0.325 114.202 114.554 -0.045 0.000 2.869 416 T HA -0.175 4.159 4.350 -0.026 0.000 0.270 416 T C 1.597 176.289 174.700 -0.014 0.000 1.082 416 T CA 2.071 64.152 62.100 -0.031 0.000 1.123 416 T CB -0.404 68.450 68.868 -0.025 0.000 0.856 416 T HN 0.521 nan 8.240 nan 0.000 0.499 417 D N 0.235 120.624 120.400 -0.019 0.000 2.144 417 D HA 0.043 4.667 4.640 -0.026 0.000 0.200 417 D C 0.585 176.875 176.300 -0.017 0.000 0.978 417 D CA 0.551 54.543 54.000 -0.012 0.000 0.833 417 D CB -0.111 40.678 40.800 -0.019 0.000 0.961 417 D HN 0.451 nan 8.370 nan 0.000 0.470 418 I N 0.870 121.418 120.570 -0.038 0.000 2.395 418 I HA 0.082 4.236 4.170 -0.026 0.000 0.289 418 I C -0.206 175.853 176.117 -0.096 0.000 1.023 418 I CA -0.626 60.635 61.300 -0.066 0.000 1.350 418 I CB 1.934 39.889 38.000 -0.075 0.000 1.409 418 I HN -0.335 nan 8.210 nan 0.000 0.507 419 V N 7.106 126.926 119.914 -0.157 0.000 2.394 419 V HA 0.449 4.553 4.120 -0.026 0.000 0.282 419 V C 0.121 175.977 176.094 -0.398 0.000 1.031 419 V CA -0.625 61.495 62.300 -0.299 0.000 0.881 419 V CB 1.296 32.879 31.823 -0.401 0.000 0.982 419 V HN 0.563 nan 8.190 nan 0.000 0.451 420 V N 2.700 122.283 119.914 -0.551 0.000 3.046 420 V HA 0.770 4.874 4.120 -0.026 0.000 0.316 420 V C -0.515 175.034 176.094 -0.908 0.000 1.104 420 V CA -1.003 60.910 62.300 -0.645 0.000 1.006 420 V CB 2.123 33.663 31.823 -0.472 0.000 1.058 420 V HN 0.860 nan 8.190 nan 0.000 0.440 421 M N 3.252 122.271 119.600 -0.968 0.000 2.364 421 M HA 0.657 5.122 4.480 -0.026 0.000 0.334 421 M C -0.596 175.338 176.300 -0.609 0.000 1.107 421 M CA -0.649 54.109 55.300 -0.902 0.000 0.988 421 M CB 1.420 33.318 32.600 -1.170 0.000 1.673 421 M HN 0.963 nan 8.290 nan 0.000 0.441 422 R N 5.563 125.864 120.500 -0.332 0.000 2.502 422 R HA 0.610 4.935 4.340 -0.026 0.000 0.300 422 R C -2.067 174.216 176.300 -0.027 0.000 0.984 422 R CA -0.465 55.583 56.100 -0.088 0.000 0.882 422 R CB 1.188 31.516 30.300 0.048 0.000 1.180 422 R HN 0.817 nan 8.270 nan 0.000 0.444 423 I N 4.698 125.276 120.570 0.013 0.000 2.377 423 I HA 0.351 4.505 4.170 -0.026 0.000 0.293 423 I C -0.133 175.938 176.117 -0.076 0.000 0.987 423 I CA -0.875 60.409 61.300 -0.026 0.000 1.185 423 I CB 1.906 39.922 38.000 0.027 0.000 1.341 423 I HN 0.453 nan 8.210 nan 0.000 0.455 424 M N 5.393 124.895 119.600 -0.164 0.000 2.114 424 M HA 0.271 4.735 4.480 -0.026 0.000 0.332 424 M C -1.110 175.088 176.300 -0.170 0.000 1.014 424 M CA -0.419 54.765 55.300 -0.193 0.000 0.956 424 M CB 1.359 33.743 32.600 -0.361 0.000 1.551 424 M HN 0.558 nan 8.290 nan 0.000 0.427 425 C N 5.607 124.894 119.300 -0.022 0.000 2.158 425 C HA 0.407 4.851 4.460 -0.026 0.000 0.350 425 C C 0.934 175.991 174.990 0.112 0.000 1.064 425 C CA -0.726 58.359 59.018 0.113 0.000 1.507 425 C CB -1.349 26.500 27.740 0.181 0.000 1.934 425 C HN 0.789 nan 8.230 nan 0.000 0.479 426 R N 1.465 121.969 120.500 0.007 0.000 2.719 426 R HA 0.642 4.966 4.340 -0.026 0.000 0.233 426 R C 0.043 176.327 176.300 -0.025 0.000 1.257 426 R CA -0.968 55.062 56.100 -0.116 0.000 1.109 426 R CB 0.814 30.948 30.300 -0.277 0.000 1.447 426 R HN 0.468 nan 8.270 nan 0.000 0.537 427 R N -0.392 120.047 120.500 -0.102 0.000 2.489 427 R HA 0.189 4.513 4.340 -0.026 0.000 0.287 427 R C 0.319 176.539 176.300 -0.132 0.000 1.053 427 R CA 1.577 57.598 56.100 -0.132 0.000 1.036 427 R CB 0.162 30.357 30.300 -0.176 0.000 0.966 427 R HN 0.938 nan 8.270 nan 0.000 0.432 428 G N 3.591 112.259 108.800 -0.220 0.000 2.195 428 G HA2 -0.272 3.672 3.960 -0.026 0.000 0.224 428 G HA3 -0.272 3.672 3.960 -0.026 0.000 0.224 428 G C -0.218 174.708 174.900 0.044 0.000 0.990 428 G CA -0.037 44.960 45.100 -0.172 0.000 0.639 428 G HN 0.575 nan 8.290 nan 0.000 0.514 429 F N 3.764 123.683 119.950 -0.053 0.000 2.541 429 F HA 0.603 5.114 4.527 -0.028 0.000 0.351 429 F C 0.472 176.391 175.800 0.198 0.000 1.209 429 F CA -1.294 56.734 58.000 0.047 0.000 1.277 429 F CB 0.119 39.141 39.000 0.036 0.000 1.632 429 F HN 0.035 nan 8.300 nan 0.000 0.619 430 E N 2.847 123.156 120.200 0.181 0.000 2.351 430 E HA 0.055 4.389 4.350 -0.026 0.000 0.255 430 E C 1.260 177.757 176.600 -0.172 0.000 1.188 430 E CA -0.402 56.011 56.400 0.021 0.000 0.940 430 E CB 0.600 30.347 29.700 0.078 0.000 1.094 430 E HN 0.581 nan 8.360 nan 0.000 0.474 431 M N 1.243 120.728 119.600 -0.192 0.000 2.082 431 M HA -0.197 4.267 4.480 -0.026 0.000 0.258 431 M C 0.922 177.065 176.300 -0.261 0.000 1.069 431 M CA 1.817 56.966 55.300 -0.251 0.000 1.102 431 M CB -0.423 32.023 32.600 -0.256 0.000 1.336 431 M HN 0.341 nan 8.290 nan 0.000 0.404 432 D N -0.920 119.301 120.400 -0.297 0.000 2.178 432 D HA -0.138 4.486 4.640 -0.026 0.000 0.201 432 D C 1.821 177.933 176.300 -0.313 0.000 0.980 432 D CA 1.349 55.145 54.000 -0.340 0.000 0.842 432 D CB -0.310 40.215 40.800 -0.459 0.000 0.948 432 D HN 0.404 nan 8.370 nan 0.000 0.472 433 F N 1.367 121.238 119.950 -0.130 0.000 2.149 433 F HA 0.084 4.594 4.527 -0.027 0.000 0.294 433 F C 2.555 178.325 175.800 -0.049 0.000 1.095 433 F CA 0.500 58.508 58.000 0.014 0.000 1.276 433 F CB -0.947 38.083 39.000 0.049 0.000 1.023 433 F HN -0.118 nan 8.300 nan 0.000 0.480 434 A N 0.378 123.018 122.820 -0.300 0.000 1.909 434 A HA -0.294 4.011 4.320 -0.026 0.000 0.221 434 A C 2.276 179.909 177.584 0.081 0.000 1.223 434 A CA 2.249 54.211 52.037 -0.126 0.000 0.658 434 A CB -0.868 18.059 19.000 -0.121 0.000 0.831 434 A HN 0.330 nan 8.150 nan 0.000 0.462 435 E N -0.784 119.453 120.200 0.062 0.000 2.049 435 E HA -0.196 4.139 4.350 -0.026 0.000 0.198 435 E C 2.038 178.707 176.600 0.115 0.000 1.007 435 E CA 1.151 57.610 56.400 0.098 0.000 0.809 435 E CB -0.595 29.117 29.700 0.020 0.000 0.749 435 E HN 0.436 nan 8.360 nan 0.000 0.450 436 L N 1.606 122.929 121.223 0.167 0.000 1.971 436 L HA -0.204 4.120 4.340 -0.026 0.000 0.215 436 L C 2.470 179.498 176.870 0.263 0.000 1.072 436 L CA 1.447 56.458 54.840 0.285 0.000 0.758 436 L CB -1.393 40.957 42.059 0.485 0.000 0.889 436 L HN 0.230 nan 8.230 nan 0.000 0.433 437 L N -0.767 120.519 121.223 0.105 0.000 1.991 437 L HA -0.319 4.005 4.340 -0.026 0.000 0.221 437 L C 2.664 179.459 176.870 -0.124 0.000 1.079 437 L CA 2.158 56.746 54.840 -0.421 0.000 0.778 437 L CB -0.605 41.121 42.059 -0.555 0.000 0.893 437 L HN 0.319 nan 8.230 nan 0.000 0.437 438 L N -0.287 120.924 121.223 -0.021 0.000 2.043 438 L HA -0.285 4.039 4.340 -0.026 0.000 0.212 438 L C 2.577 179.492 176.870 0.075 0.000 1.075 438 L CA 1.599 56.441 54.840 0.002 0.000 0.752 438 L CB -0.471 41.557 42.059 -0.051 0.000 0.891 438 L HN 0.363 nan 8.230 nan 0.000 0.432 439 E N -0.204 120.051 120.200 0.092 0.000 2.058 439 E HA -0.242 4.092 4.350 -0.026 0.000 0.194 439 E C 1.791 178.469 176.600 0.130 0.000 0.997 439 E CA 1.358 57.823 56.400 0.109 0.000 0.801 439 E CB -0.025 29.743 29.700 0.113 0.000 0.746 439 E HN 0.449 nan 8.360 nan 0.000 0.450 440 D N -0.398 120.097 120.400 0.158 0.000 2.178 440 D HA -0.165 4.459 4.640 -0.026 0.000 0.201 440 D C 1.617 177.977 176.300 0.101 0.000 0.980 440 D CA 0.813 54.909 54.000 0.160 0.000 0.842 440 D CB -0.138 40.828 40.800 0.276 0.000 0.948 440 D HN 0.213 nan 8.370 nan 0.000 0.472 441 Y N 1.700 121.975 120.300 -0.043 0.000 2.220 441 Y HA -0.115 4.419 4.550 -0.027 0.000 0.291 441 Y C 2.090 177.981 175.900 -0.016 0.000 1.129 441 Y CA 1.389 59.456 58.100 -0.055 0.000 1.161 441 Y CB 0.106 38.514 38.460 -0.086 0.000 0.997 441 Y HN -0.165 nan 8.280 nan 0.000 0.522 442 K N -0.237 120.330 120.400 0.278 0.000 2.025 442 K HA -0.101 4.203 4.320 -0.026 0.000 0.207 442 K C 2.363 179.035 176.600 0.121 0.000 1.049 442 K CA 1.124 57.525 56.287 0.190 0.000 0.933 442 K CB -0.466 32.110 32.500 0.126 0.000 0.714 442 K HN 0.310 nan 8.250 nan 0.000 0.438 443 A N 1.283 124.166 122.820 0.104 0.000 1.917 443 A HA -0.233 4.071 4.320 -0.026 0.000 0.219 443 A C 2.225 179.859 177.584 0.082 0.000 1.182 443 A CA 2.183 54.275 52.037 0.092 0.000 0.633 443 A CB -0.698 18.351 19.000 0.081 0.000 0.819 443 A HN 0.209 nan 8.150 nan 0.000 0.448 444 S N -0.418 115.298 115.700 0.025 0.000 2.368 444 S HA -0.044 4.410 4.470 -0.026 0.000 0.224 444 S C 1.803 176.384 174.600 -0.032 0.000 1.029 444 S CA 1.343 59.526 58.200 -0.027 0.000 0.988 444 S CB -0.404 62.703 63.200 -0.155 0.000 0.838 444 S HN 0.523 nan 8.310 nan 0.000 0.462 445 L N 1.165 122.360 121.223 -0.048 0.000 2.056 445 L HA -0.091 4.234 4.340 -0.026 0.000 0.207 445 L C 2.555 179.451 176.870 0.044 0.000 1.078 445 L CA 1.206 56.012 54.840 -0.057 0.000 0.749 445 L CB -0.400 41.682 42.059 0.038 0.000 0.901 445 L HN 0.249 nan 8.230 nan 0.000 0.433 446 K N -0.546 119.908 120.400 0.089 0.000 2.057 446 K HA -0.247 4.058 4.320 -0.026 0.000 0.207 446 K C 2.282 178.971 176.600 0.149 0.000 1.049 446 K CA 1.560 57.911 56.287 0.107 0.000 0.931 446 K CB -0.200 32.364 32.500 0.108 0.000 0.714 446 K HN 0.126 nan 8.250 nan 0.000 0.440 447 Y N 1.260 121.603 120.300 0.071 0.000 2.200 447 Y HA -0.153 4.382 4.550 -0.025 0.000 0.290 447 Y C 1.746 177.765 175.900 0.198 0.000 1.137 447 Y CA 1.390 59.581 58.100 0.152 0.000 1.163 447 Y CB -0.040 38.475 38.460 0.093 0.000 0.988 447 Y HN 0.000 nan 8.280 nan 0.000 0.518 448 L N -1.281 120.061 121.223 0.197 0.000 2.131 448 L HA -0.230 4.094 4.340 -0.026 0.000 0.210 448 L C 2.758 179.685 176.870 0.094 0.000 1.092 448 L CA 1.509 56.422 54.840 0.121 0.000 0.759 448 L CB -0.731 41.354 42.059 0.042 0.000 0.903 448 L HN 0.165 nan 8.230 nan 0.000 0.435 449 S N -0.215 115.531 115.700 0.078 0.000 2.368 449 S HA -0.186 4.268 4.470 -0.026 0.000 0.225 449 S C 1.468 176.043 174.600 -0.041 0.000 1.030 449 S CA 1.621 59.851 58.200 0.050 0.000 0.999 449 S CB -0.143 63.089 63.200 0.053 0.000 0.844 449 S HN 0.424 nan 8.310 nan 0.000 0.459 450 D N -0.043 120.282 120.400 -0.124 0.000 2.347 450 D HA 0.067 4.692 4.640 -0.026 0.000 0.215 450 D C -0.207 175.693 176.300 -0.667 0.000 0.976 450 D CA 0.715 54.497 54.000 -0.364 0.000 0.884 450 D CB -0.069 40.476 40.800 -0.427 0.000 0.915 450 D HN 0.542 nan 8.370 nan 0.000 0.526 451 H N -1.339 117.610 119.070 -0.202 0.000 2.448 451 H HA 0.242 4.782 4.556 -0.026 0.000 0.237 451 H C -1.878 173.401 175.328 -0.082 0.000 1.391 451 H CA -1.399 54.538 56.048 -0.183 0.000 1.477 451 H CB 1.332 30.898 29.762 -0.326 0.000 1.520 451 H HN -0.113 nan 8.280 nan 0.000 0.502 452 P HA -0.133 nan 4.420 nan 0.000 0.222 452 P C 1.068 178.399 177.300 0.051 0.000 1.147 452 P CA 1.007 64.130 63.100 0.039 0.000 0.790 452 P CB 0.406 32.113 31.700 0.012 0.000 0.780 453 K N -0.411 120.018 120.400 0.048 0.000 2.281 453 K HA -0.069 4.236 4.320 -0.026 0.000 0.203 453 K C 1.842 178.475 176.600 0.055 0.000 1.046 453 K CA 0.811 57.125 56.287 0.045 0.000 0.938 453 K CB -0.589 31.936 32.500 0.041 0.000 0.737 453 K HN 0.240 nan 8.250 nan 0.000 0.458 454 L N 1.235 122.502 121.223 0.072 0.000 2.362 454 L HA -0.115 4.209 4.340 -0.026 0.000 0.219 454 L C 1.273 178.199 176.870 0.093 0.000 1.134 454 L CA 0.364 55.253 54.840 0.081 0.000 0.807 454 L CB -0.262 41.856 42.059 0.098 0.000 0.927 454 L HN 0.333 nan 8.230 nan 0.000 0.447 455 Q N -0.040 119.818 119.800 0.096 0.000 2.286 455 Q HA 0.102 4.426 4.340 -0.026 0.000 0.290 455 Q C 1.169 177.215 176.000 0.076 0.000 1.049 455 Q CA 1.020 56.884 55.803 0.102 0.000 0.923 455 Q CB 0.550 29.337 28.738 0.082 0.000 1.183 455 Q HN 0.348 nan 8.270 nan 0.000 0.383 456 G N 3.619 112.472 108.800 0.087 0.000 2.212 456 G HA2 -0.307 3.637 3.960 -0.026 0.000 0.266 456 G HA3 -0.307 3.637 3.960 -0.026 0.000 0.266 456 G C 0.571 175.493 174.900 0.037 0.000 0.978 456 G CA 0.584 45.722 45.100 0.063 0.000 0.632 456 G HN 0.708 nan 8.290 nan 0.000 0.537 457 I N 1.144 121.739 120.570 0.041 0.000 2.193 457 I HA 0.230 4.385 4.170 -0.026 0.000 0.240 457 I C 2.130 178.240 176.117 -0.012 0.000 1.084 457 I CA 0.965 62.275 61.300 0.016 0.000 1.365 457 I CB -0.521 37.495 38.000 0.026 0.000 1.064 457 I HN 0.398 nan 8.210 nan 0.000 0.410 458 A N 1.447 124.272 122.820 0.007 0.000 2.407 458 A HA 0.269 4.573 4.320 -0.026 0.000 0.248 458 A C 0.621 178.092 177.584 -0.188 0.000 1.082 458 A CA -0.021 51.995 52.037 -0.035 0.000 0.785 458 A CB 0.226 19.251 19.000 0.041 0.000 1.020 458 A HN 0.565 nan 8.150 nan 0.000 0.489 459 Q N 0.135 119.704 119.800 -0.384 0.000 1.820 459 Q HA 0.146 4.470 4.340 -0.026 0.000 0.179 459 Q C -0.528 175.057 176.000 -0.690 0.000 0.798 459 Q CA -0.376 54.902 55.803 -0.875 0.000 0.887 459 Q CB -0.183 28.268 28.738 -0.477 0.000 1.240 459 Q HN 0.568 nan 8.270 nan 0.000 0.394 460 Q N 2.105 121.715 119.800 -0.315 0.000 2.296 460 Q HA 0.317 4.641 4.340 -0.026 0.000 0.257 460 Q C -0.906 175.171 176.000 0.128 0.000 0.942 460 Q CA -0.055 55.705 55.803 -0.072 0.000 0.939 460 Q CB 0.908 29.645 28.738 -0.002 0.000 1.198 460 Q HN 0.149 nan 8.270 nan 0.000 0.429 461 N N 1.626 120.440 118.700 0.191 0.000 2.454 461 N HA 0.085 4.809 4.740 -0.026 0.000 0.260 461 N C -0.700 174.961 175.510 0.251 0.000 1.218 461 N CA 0.299 53.537 53.050 0.315 0.000 0.904 461 N CB 0.679 39.314 38.487 0.246 0.000 1.065 461 N HN 0.488 nan 8.380 nan 0.000 0.462 462 S N 1.065 116.943 115.700 0.296 0.000 2.681 462 S HA 0.299 4.754 4.470 -0.026 0.000 0.270 462 S C 0.030 174.779 174.600 0.247 0.000 1.209 462 S CA -0.634 57.724 58.200 0.263 0.000 0.988 462 S CB 0.437 63.795 63.200 0.264 0.000 1.006 462 S HN 0.452 nan 8.310 nan 0.000 0.558 463 F N 2.781 122.796 119.950 0.109 0.000 2.557 463 F HA 0.142 4.653 4.527 -0.026 0.000 0.384 463 F C 1.380 177.216 175.800 0.060 0.000 1.057 463 F CA -0.105 57.953 58.000 0.096 0.000 1.169 463 F CB 0.183 39.240 39.000 0.096 0.000 1.070 463 F HN 0.614 nan 8.300 nan 0.000 0.554 464 K N 3.768 123.856 120.400 -0.520 0.000 2.391 464 K HA 0.080 4.384 4.320 -0.026 0.000 0.197 464 K C 1.021 177.275 176.600 -0.578 0.000 1.087 464 K CA 0.182 56.108 56.287 -0.601 0.000 1.012 464 K CB -0.092 31.752 32.500 -1.093 0.000 0.925 464 K HN 0.601 nan 8.250 nan 0.000 0.547 465 H N 0.515 119.127 119.070 -0.763 0.000 2.529 465 H HA 0.105 4.645 4.556 -0.026 0.000 0.277 465 H C 0.224 175.379 175.328 -0.288 0.000 0.999 465 H CA 1.115 56.869 56.048 -0.490 0.000 1.256 465 H CB 0.860 30.349 29.762 -0.456 0.000 1.402 465 H HN 0.252 nan 8.280 nan 0.000 0.566 466 T N 0.000 114.521 114.554 -0.056 0.000 3.816 466 T HA 0.000 4.334 4.350 -0.026 0.000 0.228 466 T CA 0.000 62.297 62.100 0.328 0.000 1.349 466 T CB 0.000 68.989 68.868 0.202 0.000 0.612 466 T HN 0.000 nan 8.240 nan 0.000 0.658