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 2fsv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIAIPKERR PGEDRVAISP EVVKKLVGLG FEVIVEQGAG VGASITDDAL DATA SEQUENCE TAAGATIAST AAQALSQADV VWKVQRPMTA EEGTDEVALI KEGAVLMCHL DATA SEQUENCE GALTNRPVVE ALTKRKITAY AMELMPRISR AQSMNILSSQ SNLAGYRAVI DATA SEQUENCE DGAYEFARAF PMMMTAAGTV PPARVLVFGV GVAGLQAIAT AKRLGAVVMA DATA SEQUENCE TDVRAATKEQ VESLGGKFIT VXXXXXXXXX XXXGYAKEMG EEFRKKQAEA DATA SEQUENCE VLKELVKTDI AITTALIPGK PAPVLITEEM VTKMKPGSVI IDLAVEAGGN DATA SEQUENCE CPLSEPGKIV VKHGVKIVGH TNVPSRVAAD ASPLFAKNLL NFLTPHVDKD DATA SEQUENCE TKTLVMKLED ETVSGTCVTR DGAIVHPA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.319 176.300 0.032 0.000 1.140 1 M CA 0.000 55.249 55.300 -0.085 0.000 0.988 1 M CB 0.000 32.483 32.600 -0.196 0.000 1.302 2 K N 2.091 122.545 120.400 0.090 0.000 2.244 2 K HA 0.726 5.043 4.320 -0.005 0.000 0.260 2 K C -1.441 175.220 176.600 0.102 0.000 0.951 2 K CA -0.621 55.724 56.287 0.096 0.000 0.826 2 K CB 2.851 35.375 32.500 0.041 0.000 1.108 2 K HN 0.600 nan 8.250 nan 0.000 0.433 3 I N 1.854 122.440 120.570 0.028 0.000 2.433 3 I HA 0.472 4.639 4.170 -0.005 0.000 0.292 3 I C -1.223 174.802 176.117 -0.154 0.000 1.001 3 I CA -0.408 60.784 61.300 -0.180 0.000 1.119 3 I CB 1.321 38.971 38.000 -0.584 0.000 1.289 3 I HN 0.742 nan 8.210 nan 0.000 0.438 4 A N 7.510 130.260 122.820 -0.116 0.000 2.374 4 A HA 0.854 5.171 4.320 -0.005 0.000 0.317 4 A C -1.250 176.329 177.584 -0.008 0.000 1.094 4 A CA -0.478 51.531 52.037 -0.047 0.000 0.765 4 A CB 1.196 20.193 19.000 -0.006 0.000 1.268 4 A HN 0.594 nan 8.150 nan 0.000 0.438 5 I N 3.361 123.945 120.570 0.023 0.000 2.476 5 I HA 0.391 4.558 4.170 -0.005 0.000 0.281 5 I C -2.341 173.810 176.117 0.057 0.000 1.040 5 I CA -1.493 59.856 61.300 0.081 0.000 1.094 5 I CB 2.238 40.307 38.000 0.116 0.000 1.219 5 I HN 0.442 nan 8.210 nan 0.000 0.450 6 P HA 0.219 nan 4.420 nan 0.000 0.281 6 P C -0.760 176.557 177.300 0.028 0.000 1.281 6 P CA -0.841 62.281 63.100 0.036 0.000 0.811 6 P CB 1.095 32.816 31.700 0.034 0.000 1.154 7 K N 0.913 121.322 120.400 0.015 0.000 2.326 7 K HA 0.052 4.368 4.320 -0.005 0.000 0.275 7 K C 0.146 176.744 176.600 -0.003 0.000 1.018 7 K CA -0.146 56.144 56.287 0.004 0.000 0.962 7 K CB 0.259 32.759 32.500 0.000 0.000 0.953 7 K HN 0.340 nan 8.250 nan 0.000 0.475 8 E N 3.835 124.025 120.200 -0.018 0.000 2.299 8 E HA 0.006 4.353 4.350 -0.005 0.000 0.272 8 E C 0.456 177.040 176.600 -0.026 0.000 1.043 8 E CA 0.031 56.413 56.400 -0.030 0.000 0.895 8 E CB 0.969 30.635 29.700 -0.057 0.000 1.011 8 E HN 0.454 nan 8.360 nan 0.000 0.432 9 R N 2.045 122.532 120.500 -0.022 0.000 2.308 9 R HA 0.118 4.454 4.340 -0.005 0.000 0.202 9 R C 0.425 176.712 176.300 -0.022 0.000 0.898 9 R CA -0.000 56.089 56.100 -0.018 0.000 1.046 9 R CB 0.314 30.608 30.300 -0.010 0.000 1.026 9 R HN 0.330 nan 8.270 nan 0.000 0.512 10 R N 1.922 122.404 120.500 -0.029 0.000 2.537 10 R HA 0.127 4.464 4.340 -0.005 0.000 0.280 10 R C -2.190 174.090 176.300 -0.032 0.000 1.058 10 R CA -1.564 54.517 56.100 -0.032 0.000 1.057 10 R CB -0.176 30.099 30.300 -0.042 0.000 0.973 10 R HN -0.140 nan 8.270 nan 0.000 0.438 11 P HA -0.075 nan 4.420 nan 0.000 0.260 11 P C 0.628 177.911 177.300 -0.028 0.000 1.172 11 P CA 1.047 64.133 63.100 -0.024 0.000 0.760 11 P CB 0.522 32.211 31.700 -0.018 0.000 0.773 12 G N 1.971 110.754 108.800 -0.029 0.000 2.212 12 G HA2 -0.282 3.675 3.960 -0.005 0.000 0.266 12 G HA3 -0.282 3.675 3.960 -0.005 0.000 0.266 12 G C 0.264 175.137 174.900 -0.044 0.000 0.978 12 G CA 0.098 45.177 45.100 -0.034 0.000 0.632 12 G HN 0.615 nan 8.290 nan 0.000 0.537 13 E N 1.228 121.399 120.200 -0.048 0.000 2.070 13 E HA 0.505 4.852 4.350 -0.005 0.000 0.282 13 E C 0.468 177.033 176.600 -0.058 0.000 1.104 13 E CA -0.336 56.028 56.400 -0.061 0.000 0.876 13 E CB 0.435 30.093 29.700 -0.071 0.000 1.055 13 E HN 0.191 nan 8.360 nan 0.000 0.401 14 D N 3.318 123.682 120.400 -0.060 0.000 2.369 14 D HA 0.103 4.740 4.640 -0.005 0.000 0.211 14 D C 0.091 176.357 176.300 -0.057 0.000 1.077 14 D CA 0.054 54.023 54.000 -0.052 0.000 0.842 14 D CB 0.316 41.089 40.800 -0.046 0.000 0.947 14 D HN 0.301 nan 8.370 nan 0.000 0.509 15 R N -0.002 120.448 120.500 -0.083 0.000 2.652 15 R HA 0.552 4.889 4.340 -0.005 0.000 0.271 15 R C -0.450 175.793 176.300 -0.095 0.000 1.129 15 R CA -0.436 55.603 56.100 -0.101 0.000 1.200 15 R CB 1.371 31.568 30.300 -0.171 0.000 1.146 15 R HN -0.145 nan 8.270 nan 0.000 0.581 16 V N -0.457 119.409 119.914 -0.082 0.000 3.048 16 V HA 0.475 4.592 4.120 -0.005 0.000 0.303 16 V C -1.109 174.985 176.094 0.001 0.000 1.214 16 V CA -0.493 61.785 62.300 -0.036 0.000 0.984 16 V CB 2.163 33.989 31.823 0.004 0.000 1.054 16 V HN 0.863 nan 8.190 nan 0.000 0.430 17 A N 5.698 128.558 122.820 0.067 0.000 3.105 17 A HA 0.710 5.027 4.320 -0.005 0.000 0.272 17 A C -0.305 177.455 177.584 0.293 0.000 1.466 17 A CA 0.137 52.296 52.037 0.203 0.000 1.101 17 A CB -0.792 18.364 19.000 0.260 0.000 1.065 17 A HN 0.981 nan 8.150 nan 0.000 0.643 18 I N -0.868 119.825 120.570 0.205 0.000 2.947 18 I HA 0.533 4.700 4.170 -0.005 0.000 0.301 18 I C -0.725 175.469 176.117 0.129 0.000 1.453 18 I CA 0.099 61.522 61.300 0.205 0.000 0.984 18 I CB 2.297 40.394 38.000 0.162 0.000 1.333 18 I HN 0.212 nan 8.210 nan 0.000 0.475 19 S N 4.105 119.874 115.700 0.116 0.000 2.579 19 S HA 0.668 5.135 4.470 -0.005 0.000 0.272 19 S C -2.692 171.945 174.600 0.062 0.000 1.141 19 S CA -1.134 57.111 58.200 0.075 0.000 0.843 19 S CB 1.914 65.155 63.200 0.068 0.000 1.122 19 S HN 0.379 nan 8.310 nan 0.000 0.468 20 P HA -0.172 nan 4.420 nan 0.000 0.216 20 P C 1.424 178.745 177.300 0.036 0.000 1.157 20 P CA 1.640 64.760 63.100 0.034 0.000 0.880 20 P CB 0.077 31.792 31.700 0.025 0.000 0.791 21 E N -0.438 119.785 120.200 0.038 0.000 2.058 21 E HA -0.171 4.176 4.350 -0.005 0.000 0.194 21 E C 1.758 178.389 176.600 0.051 0.000 0.997 21 E CA 1.372 57.795 56.400 0.039 0.000 0.801 21 E CB -0.367 29.354 29.700 0.035 0.000 0.746 21 E HN -0.033 nan 8.360 nan 0.000 0.450 22 V N 0.331 120.287 119.914 0.072 0.000 2.548 22 V HA -0.189 3.927 4.120 -0.005 0.000 0.249 22 V C 2.373 178.508 176.094 0.068 0.000 1.055 22 V CA 1.066 63.426 62.300 0.101 0.000 1.065 22 V CB 0.043 31.972 31.823 0.176 0.000 0.681 22 V HN 0.206 nan 8.190 nan 0.000 0.462 23 V N 0.207 120.150 119.914 0.047 0.000 2.252 23 V HA -0.350 3.767 4.120 -0.005 0.000 0.249 23 V C 2.478 178.581 176.094 0.015 0.000 1.056 23 V CA 2.311 64.618 62.300 0.012 0.000 1.022 23 V CB -0.738 31.093 31.823 0.015 0.000 0.641 23 V HN 0.556 nan 8.190 nan 0.000 0.445 24 K N -0.282 120.134 120.400 0.026 0.000 2.063 24 K HA -0.197 4.120 4.320 -0.005 0.000 0.208 24 K C 2.256 178.878 176.600 0.036 0.000 1.048 24 K CA 1.245 57.548 56.287 0.028 0.000 0.928 24 K CB -0.262 32.253 32.500 0.026 0.000 0.713 24 K HN 0.338 nan 8.250 nan 0.000 0.442 25 K N 1.025 121.451 120.400 0.043 0.000 2.057 25 K HA -0.090 4.227 4.320 -0.005 0.000 0.207 25 K C 2.201 178.842 176.600 0.069 0.000 1.049 25 K CA 1.123 57.443 56.287 0.055 0.000 0.931 25 K CB -0.318 32.221 32.500 0.065 0.000 0.714 25 K HN 0.188 nan 8.250 nan 0.000 0.440 26 L N 0.533 121.780 121.223 0.040 0.000 2.056 26 L HA -0.135 4.202 4.340 -0.005 0.000 0.207 26 L C 2.442 179.408 176.870 0.161 0.000 1.078 26 L CA 0.577 55.443 54.840 0.043 0.000 0.749 26 L CB -0.484 41.457 42.059 -0.197 0.000 0.901 26 L HN -0.133 nan 8.230 nan 0.000 0.433 27 V N 0.266 120.230 119.914 0.083 0.000 2.343 27 V HA -0.223 3.894 4.120 -0.005 0.000 0.247 27 V C 2.579 178.711 176.094 0.064 0.000 1.051 27 V CA 2.075 64.419 62.300 0.073 0.000 1.036 27 V CB -1.217 30.629 31.823 0.038 0.000 0.654 27 V HN 0.578 nan 8.190 nan 0.000 0.451 28 G N -0.759 108.076 108.800 0.058 0.000 2.443 28 G HA2 -0.159 3.798 3.960 -0.005 0.000 0.219 28 G HA3 -0.159 3.798 3.960 -0.005 0.000 0.219 28 G C 1.526 176.454 174.900 0.048 0.000 1.131 28 G CA 0.473 45.599 45.100 0.043 0.000 0.775 28 G HN 0.482 nan 8.290 nan 0.000 0.547 29 L N -0.295 120.985 121.223 0.095 0.000 2.395 29 L HA 0.213 4.550 4.340 -0.005 0.000 0.218 29 L C 2.046 178.906 176.870 -0.017 0.000 1.130 29 L CA 0.763 55.660 54.840 0.095 0.000 0.826 29 L CB 0.118 42.328 42.059 0.251 0.000 0.941 29 L HN 0.412 nan 8.230 nan 0.000 0.451 30 G N -1.188 107.602 108.800 -0.017 0.000 2.159 30 G HA2 -0.217 3.740 3.960 -0.005 0.000 0.170 30 G HA3 -0.217 3.740 3.960 -0.005 0.000 0.170 30 G C -0.019 174.757 174.900 -0.207 0.000 1.007 30 G CA -0.732 44.291 45.100 -0.128 0.000 0.672 30 G HN 0.077 nan 8.290 nan 0.000 0.507 31 F N 1.338 121.254 119.950 -0.056 0.000 2.375 31 F HA 0.549 5.073 4.527 -0.006 0.000 0.333 31 F C 1.018 176.778 175.800 -0.067 0.000 1.104 31 F CA -0.379 57.575 58.000 -0.076 0.000 1.149 31 F CB 0.894 39.821 39.000 -0.123 0.000 1.190 31 F HN -0.002 nan 8.300 nan 0.000 0.533 32 E N 1.425 121.704 120.200 0.131 0.000 2.167 32 E HA 0.358 4.705 4.350 -0.005 0.000 0.284 32 E C -1.172 175.458 176.600 0.049 0.000 1.016 32 E CA -0.521 55.918 56.400 0.064 0.000 0.817 32 E CB 1.519 31.237 29.700 0.031 0.000 1.080 32 E HN 0.238 nan 8.360 nan 0.000 0.397 33 V N 5.591 125.512 119.914 0.011 0.000 2.350 33 V HA 0.318 4.435 4.120 -0.005 0.000 0.276 33 V C -0.239 175.839 176.094 -0.026 0.000 1.028 33 V CA -0.579 61.698 62.300 -0.039 0.000 0.860 33 V CB 0.612 32.403 31.823 -0.054 0.000 0.990 33 V HN 0.514 nan 8.190 nan 0.000 0.453 34 I N 5.457 126.007 120.570 -0.033 0.000 2.406 34 I HA 0.558 4.725 4.170 -0.005 0.000 0.290 34 I C -0.296 175.814 176.117 -0.012 0.000 0.999 34 I CA -0.374 60.917 61.300 -0.015 0.000 1.124 34 I CB 2.064 40.060 38.000 -0.007 0.000 1.289 34 I HN 0.294 nan 8.210 nan 0.000 0.441 35 V N 4.872 124.786 119.914 -0.001 0.000 2.604 35 V HA 0.354 4.471 4.120 -0.005 0.000 0.305 35 V C 0.085 176.185 176.094 0.011 0.000 1.043 35 V CA -0.939 61.367 62.300 0.010 0.000 0.888 35 V CB 1.808 33.640 31.823 0.015 0.000 0.995 35 V HN 0.745 nan 8.190 nan 0.000 0.429 36 E N 2.864 123.073 120.200 0.015 0.000 2.384 36 E HA 0.051 4.398 4.350 -0.005 0.000 0.266 36 E C 0.156 176.762 176.600 0.010 0.000 1.012 36 E CA -0.283 56.125 56.400 0.012 0.000 0.901 36 E CB 0.664 30.372 29.700 0.014 0.000 0.967 36 E HN 0.728 nan 8.360 nan 0.000 0.435 37 Q N 3.059 122.864 119.800 0.008 0.000 2.262 37 Q HA -0.036 4.301 4.340 -0.005 0.000 0.298 37 Q C 0.550 176.553 176.000 0.005 0.000 1.083 37 Q CA 1.083 56.890 55.803 0.006 0.000 0.962 37 Q CB -0.028 28.713 28.738 0.005 0.000 1.104 37 Q HN 0.887 nan 8.270 nan 0.000 0.376 38 G N 2.708 111.511 108.800 0.005 0.000 2.148 38 G HA2 -0.352 3.605 3.960 -0.005 0.000 0.254 38 G HA3 -0.352 3.605 3.960 -0.005 0.000 0.254 38 G C 0.651 175.552 174.900 0.002 0.000 0.981 38 G CA 0.436 45.538 45.100 0.003 0.000 0.670 38 G HN 0.952 nan 8.290 nan 0.000 0.528 39 A N -0.114 122.709 122.820 0.006 0.000 1.969 39 A HA 0.395 4.712 4.320 -0.005 0.000 0.218 39 A C 2.458 180.044 177.584 0.004 0.000 1.169 39 A CA 2.213 54.254 52.037 0.006 0.000 0.635 39 A CB -0.383 18.626 19.000 0.016 0.000 0.810 39 A HN 1.598 nan 8.150 nan 0.000 0.445 40 G N -1.186 107.618 108.800 0.007 0.000 3.284 40 G HA2 0.284 4.241 3.960 -0.005 0.000 0.236 40 G HA3 0.284 4.241 3.960 -0.005 0.000 0.236 40 G C 1.057 175.957 174.900 -0.000 0.000 1.158 40 G CA 0.618 45.722 45.100 0.006 0.000 0.774 40 G HN 0.202 nan 8.290 nan 0.000 0.545 41 V N 1.465 121.378 119.914 -0.003 0.000 2.287 41 V HA -0.130 3.987 4.120 -0.005 0.000 0.248 41 V C 3.027 179.115 176.094 -0.010 0.000 1.053 41 V CA 2.378 64.675 62.300 -0.006 0.000 1.027 41 V CB -0.679 31.140 31.823 -0.006 0.000 0.646 41 V HN 0.410 nan 8.190 nan 0.000 0.447 42 G N -0.859 107.932 108.800 -0.015 0.000 2.443 42 G HA2 -0.061 3.896 3.960 -0.005 0.000 0.219 42 G HA3 -0.061 3.896 3.960 -0.005 0.000 0.219 42 G C 1.352 176.240 174.900 -0.020 0.000 1.131 42 G CA 0.762 45.849 45.100 -0.021 0.000 0.775 42 G HN 0.643 nan 8.290 nan 0.000 0.547 43 A N -0.199 122.612 122.820 -0.015 0.000 2.337 43 A HA 0.516 4.833 4.320 -0.005 0.000 0.227 43 A C 1.505 179.085 177.584 -0.006 0.000 1.259 43 A CA 0.946 52.976 52.037 -0.011 0.000 0.870 43 A CB -0.170 18.825 19.000 -0.007 0.000 0.927 43 A HN 0.619 nan 8.150 nan 0.000 0.497 44 S N -1.287 114.409 115.700 -0.006 0.000 3.521 44 S HA -0.169 4.298 4.470 -0.005 0.000 0.328 44 S C 0.019 174.620 174.600 0.001 0.000 1.165 44 S CA 1.150 59.348 58.200 -0.003 0.000 0.941 44 S CB -2.037 61.160 63.200 -0.005 0.000 0.951 44 S HN 0.612 nan 8.310 nan 0.000 0.539 45 I N 2.344 122.917 120.570 0.004 0.000 2.330 45 I HA 0.277 4.444 4.170 -0.005 0.000 0.289 45 I C 0.927 177.049 176.117 0.008 0.000 1.001 45 I CA -0.405 60.901 61.300 0.009 0.000 1.193 45 I CB 1.511 39.521 38.000 0.016 0.000 1.345 45 I HN 0.242 nan 8.210 nan 0.000 0.461 46 T N 0.152 114.711 114.554 0.008 0.000 2.882 46 T HA 0.166 4.513 4.350 -0.005 0.000 0.287 46 T C 0.771 175.476 174.700 0.008 0.000 1.014 46 T CA -0.698 61.406 62.100 0.007 0.000 1.049 46 T CB 1.434 70.305 68.868 0.005 0.000 1.001 46 T HN 0.424 nan 8.240 nan 0.000 0.525 47 D N 0.741 121.145 120.400 0.007 0.000 2.144 47 D HA -0.101 4.536 4.640 -0.005 0.000 0.199 47 D C 1.644 177.948 176.300 0.008 0.000 0.984 47 D CA 1.139 55.144 54.000 0.008 0.000 0.834 47 D CB -0.219 40.585 40.800 0.006 0.000 0.955 47 D HN 0.608 nan 8.370 nan 0.000 0.465 48 D N 0.487 120.891 120.400 0.007 0.000 2.123 48 D HA -0.109 4.527 4.640 -0.005 0.000 0.196 48 D C 2.008 178.313 176.300 0.008 0.000 0.992 48 D CA 1.226 55.230 54.000 0.006 0.000 0.833 48 D CB -0.216 40.587 40.800 0.005 0.000 0.954 48 D HN 0.158 nan 8.370 nan 0.000 0.455 49 A N 0.483 123.308 122.820 0.009 0.000 1.930 49 A HA -0.088 4.229 4.320 -0.005 0.000 0.217 49 A C 2.393 179.984 177.584 0.013 0.000 1.175 49 A CA 0.813 52.856 52.037 0.010 0.000 0.627 49 A CB -0.647 18.360 19.000 0.011 0.000 0.815 49 A HN 0.191 nan 8.150 nan 0.000 0.443 50 L N -0.993 120.238 121.223 0.014 0.000 2.072 50 L HA -0.117 4.220 4.340 -0.005 0.000 0.205 50 L C 2.753 179.630 176.870 0.011 0.000 1.079 50 L CA 1.580 56.429 54.840 0.015 0.000 0.752 50 L CB -0.930 41.139 42.059 0.016 0.000 0.906 50 L HN 0.288 nan 8.230 nan 0.000 0.436 51 T N 0.170 114.730 114.554 0.009 0.000 2.652 51 T HA -0.237 4.110 4.350 -0.005 0.000 0.267 51 T C 2.014 176.719 174.700 0.008 0.000 1.039 51 T CA 1.595 63.699 62.100 0.007 0.000 1.153 51 T CB -0.303 68.569 68.868 0.006 0.000 0.863 51 T HN 0.452 nan 8.240 nan 0.000 0.428 52 A N 1.127 123.952 122.820 0.008 0.000 2.019 52 A HA 0.194 4.510 4.320 -0.005 0.000 0.219 52 A C 2.472 180.062 177.584 0.010 0.000 1.164 52 A CA 1.671 53.713 52.037 0.008 0.000 0.644 52 A CB -0.794 18.210 19.000 0.008 0.000 0.805 52 A HN 0.519 nan 8.150 nan 0.000 0.449 53 A N -1.912 120.915 122.820 0.011 0.000 2.167 53 A HA 0.402 4.719 4.320 -0.005 0.000 0.214 53 A C 1.642 179.234 177.584 0.013 0.000 1.151 53 A CA 1.311 53.357 52.037 0.014 0.000 0.735 53 A CB -0.645 18.366 19.000 0.017 0.000 0.802 53 A HN 1.857 nan 8.150 nan 0.000 0.467 54 G N -2.486 106.320 108.800 0.010 0.000 2.151 54 G HA2 0.279 4.235 3.960 -0.005 0.000 0.156 54 G HA3 0.279 4.235 3.960 -0.005 0.000 0.156 54 G C 0.082 174.986 174.900 0.008 0.000 1.017 54 G CA 0.031 45.137 45.100 0.010 0.000 0.686 54 G HN 1.412 nan 8.290 nan 0.000 0.503 55 A N -0.113 122.710 122.820 0.006 0.000 2.320 55 A HA 0.918 5.235 4.320 -0.005 0.000 0.334 55 A C 0.489 178.074 177.584 0.003 0.000 1.147 55 A CA 0.276 52.314 52.037 0.002 0.000 0.820 55 A CB 1.065 20.066 19.000 0.001 0.000 1.218 55 A HN 0.695 nan 8.150 nan 0.000 0.482 56 T N 2.095 116.649 114.554 0.001 0.000 2.922 56 T HA 0.484 4.831 4.350 -0.005 0.000 0.285 56 T C -0.106 174.596 174.700 0.003 0.000 1.005 56 T CA -0.124 61.977 62.100 0.002 0.000 1.061 56 T CB 0.558 69.427 68.868 0.002 0.000 1.007 56 T HN 0.366 nan 8.240 nan 0.000 0.502 57 I N 2.322 122.894 120.570 0.004 0.000 2.355 57 I HA 0.476 4.643 4.170 -0.005 0.000 0.288 57 I C 0.401 176.521 176.117 0.005 0.000 0.999 57 I CA -0.982 60.321 61.300 0.005 0.000 1.163 57 I CB 0.622 38.625 38.000 0.005 0.000 1.316 57 I HN 0.696 nan 8.210 nan 0.000 0.454 58 A N 4.423 127.246 122.820 0.005 0.000 2.306 58 A HA 0.502 4.819 4.320 -0.005 0.000 0.314 58 A C 1.110 178.697 177.584 0.006 0.000 1.164 58 A CA -0.243 51.797 52.037 0.006 0.000 0.822 58 A CB 0.733 19.737 19.000 0.007 0.000 1.130 58 A HN 0.799 nan 8.150 nan 0.000 0.496 59 S N 1.023 116.726 115.700 0.005 0.000 2.428 59 S HA 0.014 4.480 4.470 -0.005 0.000 0.230 59 S C 0.920 175.523 174.600 0.005 0.000 1.014 59 S CA 1.244 59.447 58.200 0.005 0.000 0.957 59 S CB -0.652 62.550 63.200 0.004 0.000 0.784 59 S HN 1.390 nan 8.310 nan 0.000 0.499 60 T N -3.319 111.238 114.554 0.006 0.000 2.865 60 T HA 0.827 5.174 4.350 -0.005 0.000 0.294 60 T C 0.989 175.694 174.700 0.009 0.000 1.119 60 T CA -0.420 61.684 62.100 0.006 0.000 1.007 60 T CB 1.390 70.262 68.868 0.006 0.000 1.225 60 T HN 0.100 nan 8.240 nan 0.000 0.515 61 A N 0.673 123.499 122.820 0.009 0.000 1.902 61 A HA 0.274 4.591 4.320 -0.005 0.000 0.217 61 A C 2.545 180.138 177.584 0.014 0.000 1.181 61 A CA 1.967 54.011 52.037 0.013 0.000 0.623 61 A CB -1.531 17.477 19.000 0.012 0.000 0.818 61 A HN 1.319 nan 8.150 nan 0.000 0.443 62 A N -0.680 122.147 122.820 0.012 0.000 1.877 62 A HA -0.228 4.089 4.320 -0.005 0.000 0.216 62 A C 2.125 179.716 177.584 0.012 0.000 1.186 62 A CA 1.690 53.734 52.037 0.012 0.000 0.620 62 A CB -0.644 18.362 19.000 0.010 0.000 0.822 62 A HN 0.640 nan 8.150 nan 0.000 0.443 63 Q N -0.778 119.028 119.800 0.010 0.000 2.170 63 Q HA -0.103 4.234 4.340 -0.005 0.000 0.203 63 Q C 2.375 178.381 176.000 0.010 0.000 0.976 63 Q CA 1.232 57.040 55.803 0.009 0.000 0.858 63 Q CB -0.357 28.386 28.738 0.007 0.000 0.907 63 Q HN 0.706 nan 8.270 nan 0.000 0.433 64 A N 0.347 123.174 122.820 0.011 0.000 1.898 64 A HA -0.131 4.186 4.320 -0.005 0.000 0.216 64 A C 1.816 179.408 177.584 0.014 0.000 1.181 64 A CA 1.075 53.119 52.037 0.011 0.000 0.620 64 A CB -0.206 18.802 19.000 0.013 0.000 0.819 64 A HN 0.232 nan 8.150 nan 0.000 0.442 65 L N 0.740 121.973 121.223 0.018 0.000 2.418 65 L HA -0.021 4.316 4.340 -0.005 0.000 0.218 65 L C 2.718 179.600 176.870 0.021 0.000 1.125 65 L CA 1.631 56.485 54.840 0.022 0.000 0.835 65 L CB -0.608 41.467 42.059 0.027 0.000 0.953 65 L HN 0.571 nan 8.230 nan 0.000 0.454 66 S N -0.464 115.246 115.700 0.017 0.000 2.365 66 S HA -0.277 4.190 4.470 -0.005 0.000 0.225 66 S C 1.593 176.203 174.600 0.016 0.000 1.039 66 S CA 1.338 59.547 58.200 0.015 0.000 1.033 66 S CB -0.401 62.806 63.200 0.012 0.000 0.887 66 S HN 0.613 nan 8.310 nan 0.000 0.447 67 Q N 0.759 120.568 119.800 0.015 0.000 2.179 67 Q HA 0.523 4.860 4.340 -0.005 0.000 0.213 67 Q C -0.092 175.920 176.000 0.021 0.000 0.833 67 Q CA -0.058 55.755 55.803 0.016 0.000 0.990 67 Q CB 0.855 29.601 28.738 0.012 0.000 1.132 67 Q HN 0.659 nan 8.270 nan 0.000 0.493 68 A N 1.035 123.869 122.820 0.024 0.000 2.404 68 A HA 0.075 4.392 4.320 -0.005 0.000 0.273 68 A C 0.369 177.978 177.584 0.041 0.000 1.144 68 A CA -0.278 51.776 52.037 0.028 0.000 0.806 68 A CB 0.322 19.334 19.000 0.021 0.000 1.080 68 A HN 0.147 nan 8.150 nan 0.000 0.509 69 D N 1.068 121.500 120.400 0.054 0.000 2.194 69 D HA -0.014 4.623 4.640 -0.005 0.000 0.204 69 D C 0.567 176.922 176.300 0.092 0.000 0.964 69 D CA 1.512 55.555 54.000 0.071 0.000 0.846 69 D CB 0.354 41.201 40.800 0.079 0.000 0.962 69 D HN 0.363 nan 8.370 nan 0.000 0.490 70 V N 0.663 120.624 119.914 0.079 0.000 2.789 70 V HA 0.438 4.555 4.120 -0.005 0.000 0.311 70 V C -1.218 174.885 176.094 0.016 0.000 1.073 70 V CA -0.607 61.735 62.300 0.070 0.000 0.921 70 V CB 2.513 34.365 31.823 0.049 0.000 1.009 70 V HN -0.234 nan 8.190 nan 0.000 0.426 71 V N 6.040 126.019 119.914 0.108 0.000 2.487 71 V HA 0.555 4.672 4.120 -0.005 0.000 0.298 71 V C -1.218 175.081 176.094 0.342 0.000 1.028 71 V CA -0.578 61.804 62.300 0.137 0.000 0.860 71 V CB 1.962 33.861 31.823 0.127 0.000 0.991 71 V HN 0.894 nan 8.190 nan 0.000 0.427 72 W N 4.080 125.410 121.300 0.050 0.000 2.429 72 W HA 0.711 5.367 4.660 -0.005 0.000 0.314 72 W C 0.098 176.667 176.519 0.083 0.000 1.062 72 W CA -1.233 56.158 57.345 0.077 0.000 1.211 72 W CB 1.335 30.829 29.460 0.057 0.000 1.305 72 W HN 0.380 nan 8.180 nan 0.000 0.476 73 K N 1.247 121.820 120.400 0.288 0.000 2.480 73 K HA 0.497 4.814 4.320 -0.005 0.000 0.258 73 K C 0.275 176.947 176.600 0.120 0.000 0.990 73 K CA -0.722 55.661 56.287 0.161 0.000 0.857 73 K CB 3.077 35.646 32.500 0.115 0.000 1.384 73 K HN 0.088 nan 8.250 nan 0.000 0.446 74 V N 0.527 120.396 119.914 -0.075 0.000 2.284 74 V HA -0.054 4.063 4.120 -0.005 0.000 0.236 74 V C 0.816 176.834 176.094 -0.126 0.000 1.044 74 V CA 0.971 63.040 62.300 -0.385 0.000 1.019 74 V CB -0.163 31.317 31.823 -0.572 0.000 0.657 74 V HN 0.623 nan 8.190 nan 0.000 0.465 75 Q N 0.570 120.306 119.800 -0.107 0.000 2.249 75 Q HA 0.317 4.653 4.340 -0.005 0.000 0.226 75 Q C 0.071 176.062 176.000 -0.015 0.000 0.983 75 Q CA -0.642 55.119 55.803 -0.070 0.000 0.930 75 Q CB 0.824 29.499 28.738 -0.105 0.000 1.193 75 Q HN 0.539 nan 8.270 nan 0.000 0.508 76 R N 1.062 121.548 120.500 -0.023 0.000 2.643 76 R HA 0.226 4.563 4.340 -0.005 0.000 0.270 76 R C -2.351 173.949 176.300 0.000 0.000 1.061 76 R CA -1.364 54.739 56.100 0.004 0.000 1.107 76 R CB -0.461 29.834 30.300 -0.008 0.000 0.999 76 R HN 0.231 nan 8.270 nan 0.000 0.460 77 P HA -0.050 nan 4.420 nan 0.000 0.268 77 P C -0.469 176.832 177.300 0.002 0.000 1.205 77 P CA 0.220 63.328 63.100 0.013 0.000 0.771 77 P CB 0.603 32.317 31.700 0.024 0.000 0.858 78 M N 2.008 121.608 119.600 -0.001 0.000 2.217 78 M HA 0.129 4.606 4.480 -0.005 0.000 0.354 78 M C 1.201 177.501 176.300 -0.000 0.000 1.225 78 M CA 0.193 55.491 55.300 -0.004 0.000 1.137 78 M CB 0.594 33.190 32.600 -0.007 0.000 1.576 78 M HN 0.414 nan 8.290 nan 0.000 0.461 79 T N 0.083 114.636 114.554 -0.002 0.000 2.847 79 T HA 0.508 4.855 4.350 -0.005 0.000 0.279 79 T C 1.122 175.822 174.700 -0.000 0.000 0.984 79 T CA -0.457 61.643 62.100 0.000 0.000 0.988 79 T CB 1.241 70.109 68.868 -0.001 0.000 1.040 79 T HN 0.696 nan 8.240 nan 0.000 0.528 80 A N 0.368 123.188 122.820 0.001 0.000 1.978 80 A HA -0.063 4.254 4.320 -0.005 0.000 0.220 80 A C 2.079 179.662 177.584 -0.001 0.000 1.170 80 A CA 1.694 53.731 52.037 0.000 0.000 0.636 80 A CB -1.072 17.929 19.000 0.001 0.000 0.810 80 A HN 0.936 nan 8.150 nan 0.000 0.448 81 E N 0.312 120.511 120.200 -0.001 0.000 2.153 81 E HA -0.149 4.198 4.350 -0.005 0.000 0.194 81 E C 1.661 178.259 176.600 -0.004 0.000 0.988 81 E CA 1.403 57.802 56.400 -0.002 0.000 0.811 81 E CB -0.156 29.542 29.700 -0.003 0.000 0.746 81 E HN 0.767 nan 8.360 nan 0.000 0.466 82 E N -0.633 119.564 120.200 -0.005 0.000 2.478 82 E HA 0.171 4.518 4.350 -0.005 0.000 0.194 82 E C 0.986 177.582 176.600 -0.006 0.000 1.045 82 E CA 0.337 56.733 56.400 -0.007 0.000 0.868 82 E CB 0.665 30.360 29.700 -0.009 0.000 0.885 82 E HN 0.283 nan 8.360 nan 0.000 0.505 83 G N 1.316 110.113 108.800 -0.004 0.000 1.781 83 G HA2 -0.209 3.748 3.960 -0.005 0.000 0.082 83 G HA3 -0.209 3.748 3.960 -0.005 0.000 0.082 83 G C -0.067 174.831 174.900 -0.002 0.000 0.919 83 G CA -0.297 44.801 45.100 -0.003 0.000 1.202 83 G HN 0.202 nan 8.290 nan 0.000 0.393 84 T N 0.575 115.128 114.554 -0.002 0.000 2.814 84 T HA 0.475 4.822 4.350 -0.005 0.000 0.297 84 T C -0.528 174.173 174.700 0.001 0.000 0.956 84 T CA 0.290 62.390 62.100 -0.000 0.000 1.123 84 T CB 1.712 70.580 68.868 -0.000 0.000 0.902 84 T HN 0.428 nan 8.240 nan 0.000 0.528 85 D N 2.432 122.834 120.400 0.003 0.000 2.402 85 D HA 0.099 4.736 4.640 -0.005 0.000 0.235 85 D C 0.916 177.220 176.300 0.007 0.000 1.226 85 D CA -0.233 53.770 54.000 0.005 0.000 0.918 85 D CB 0.526 41.329 40.800 0.005 0.000 1.043 85 D HN 0.683 nan 8.370 nan 0.000 0.506 86 E N 1.796 122.001 120.200 0.008 0.000 2.230 86 E HA -0.053 4.294 4.350 -0.005 0.000 0.192 86 E C 1.953 178.563 176.600 0.018 0.000 0.987 86 E CA 0.315 56.723 56.400 0.013 0.000 0.841 86 E CB 0.530 30.238 29.700 0.013 0.000 0.783 86 E HN 0.338 nan 8.360 nan 0.000 0.481 87 V N 1.580 121.503 119.914 0.016 0.000 2.407 87 V HA -0.254 3.863 4.120 -0.005 0.000 0.248 87 V C 2.346 178.450 176.094 0.018 0.000 1.055 87 V CA 1.861 64.172 62.300 0.018 0.000 1.049 87 V CB -0.632 31.199 31.823 0.014 0.000 0.662 87 V HN 0.284 nan 8.190 nan 0.000 0.455 88 A N -0.382 122.446 122.820 0.014 0.000 2.067 88 A HA -0.038 4.279 4.320 -0.005 0.000 0.219 88 A C 2.138 179.731 177.584 0.014 0.000 1.158 88 A CA 1.208 53.253 52.037 0.013 0.000 0.661 88 A CB -0.435 18.571 19.000 0.010 0.000 0.801 88 A HN 0.543 nan 8.150 nan 0.000 0.452 89 L N -0.452 120.780 121.223 0.016 0.000 2.217 89 L HA 0.072 4.409 4.340 -0.005 0.000 0.211 89 L C 0.416 177.300 176.870 0.022 0.000 1.107 89 L CA 0.157 55.007 54.840 0.018 0.000 0.783 89 L CB -0.456 41.613 42.059 0.018 0.000 0.919 89 L HN 0.277 nan 8.230 nan 0.000 0.442 90 I N 1.038 121.624 120.570 0.026 0.000 2.556 90 I HA -0.021 4.146 4.170 -0.005 0.000 0.284 90 I C 0.800 176.934 176.117 0.028 0.000 1.114 90 I CA 0.052 61.371 61.300 0.032 0.000 1.418 90 I CB 0.614 38.638 38.000 0.040 0.000 1.394 90 I HN 0.049 nan 8.210 nan 0.000 0.552 91 K N 6.313 126.731 120.400 0.029 0.000 2.436 91 K HA 0.071 4.388 4.320 -0.005 0.000 0.275 91 K C -0.108 176.509 176.600 0.027 0.000 0.999 91 K CA -0.265 56.038 56.287 0.026 0.000 0.980 91 K CB 0.534 33.049 32.500 0.026 0.000 0.919 91 K HN 0.498 nan 8.250 nan 0.000 0.484 92 E N 1.454 121.667 120.200 0.022 0.000 2.413 92 E HA 0.029 4.376 4.350 -0.005 0.000 0.263 92 E C 0.740 177.354 176.600 0.024 0.000 1.015 92 E CA 0.843 57.255 56.400 0.021 0.000 0.916 92 E CB 0.505 30.214 29.700 0.016 0.000 0.947 92 E HN 0.923 nan 8.360 nan 0.000 0.440 93 G N 1.731 110.546 108.800 0.025 0.000 2.179 93 G HA2 -0.328 3.629 3.960 -0.005 0.000 0.260 93 G HA3 -0.328 3.629 3.960 -0.005 0.000 0.260 93 G C 0.430 175.356 174.900 0.042 0.000 0.977 93 G CA 0.094 45.212 45.100 0.029 0.000 0.641 93 G HN 0.782 nan 8.290 nan 0.000 0.533 94 A N -0.697 122.152 122.820 0.048 0.000 2.280 94 A HA 0.748 5.065 4.320 -0.005 0.000 0.268 94 A C 0.518 178.156 177.584 0.091 0.000 1.111 94 A CA 0.455 52.533 52.037 0.068 0.000 0.814 94 A CB 0.902 19.940 19.000 0.064 0.000 1.093 94 A HN 1.132 nan 8.150 nan 0.000 0.498 95 V N 1.148 121.141 119.914 0.131 0.000 2.483 95 V HA 0.416 4.533 4.120 -0.005 0.000 0.295 95 V C -0.275 175.950 176.094 0.218 0.000 1.035 95 V CA -0.523 61.895 62.300 0.198 0.000 0.896 95 V CB 1.356 33.340 31.823 0.270 0.000 0.986 95 V HN 0.709 nan 8.190 nan 0.000 0.447 96 L N 6.433 127.797 121.223 0.235 0.000 2.356 96 L HA 0.674 5.011 4.340 -0.005 0.000 0.277 96 L C -1.095 175.967 176.870 0.320 0.000 0.996 96 L CA -0.438 54.545 54.840 0.238 0.000 0.822 96 L CB 1.755 43.900 42.059 0.142 0.000 1.256 96 L HN 0.706 nan 8.230 nan 0.000 0.413 97 M N 6.464 126.272 119.600 0.345 0.000 2.142 97 M HA 0.511 4.987 4.480 -0.005 0.000 0.299 97 M C -0.625 175.768 176.300 0.154 0.000 0.960 97 M CA -0.412 55.046 55.300 0.264 0.000 0.920 97 M CB 1.704 34.450 32.600 0.244 0.000 1.541 97 M HN 0.791 nan 8.290 nan 0.000 0.429 98 C N -0.574 118.803 119.300 0.128 0.000 3.249 98 C HA 0.416 4.873 4.460 -0.005 0.000 0.350 98 C C -0.544 174.571 174.990 0.208 0.000 1.431 98 C CA -1.111 58.023 59.018 0.192 0.000 1.209 98 C CB 1.421 29.269 27.740 0.181 0.000 1.546 98 C HN 0.983 nan 8.230 nan 0.000 0.450 99 H N 0.950 120.145 119.070 0.207 0.000 3.232 99 H HA 0.321 4.875 4.556 -0.004 0.000 0.254 99 H C 0.692 176.051 175.328 0.051 0.000 1.213 99 H CA -0.250 55.872 56.048 0.124 0.000 1.503 99 H CB 0.612 30.470 29.762 0.160 0.000 1.563 99 H HN 0.609 nan 8.280 nan 0.000 0.490 100 L N 4.346 125.713 121.223 0.241 0.000 2.298 100 L HA 0.218 4.555 4.340 -0.005 0.000 0.209 100 L C 1.654 178.570 176.870 0.075 0.000 1.084 100 L CA 1.500 56.405 54.840 0.110 0.000 0.816 100 L CB -0.096 41.999 42.059 0.060 0.000 0.967 100 L HN 0.954 nan 8.230 nan 0.000 0.460 101 G N -0.717 108.167 108.800 0.141 0.000 2.295 101 G HA2 -0.311 3.646 3.960 -0.005 0.000 0.287 101 G HA3 -0.311 3.646 3.960 -0.005 0.000 0.287 101 G C 1.130 176.043 174.900 0.022 0.000 1.055 101 G CA 0.750 45.891 45.100 0.069 0.000 0.922 101 G HN 0.745 nan 8.290 nan 0.000 0.503 102 A N -0.923 121.901 122.820 0.007 0.000 1.933 102 A HA 0.168 4.485 4.320 -0.005 0.000 0.218 102 A C 2.369 179.945 177.584 -0.015 0.000 1.175 102 A CA 1.985 54.010 52.037 -0.019 0.000 0.628 102 A CB -0.155 18.809 19.000 -0.061 0.000 0.814 102 A HN 0.873 nan 8.150 nan 0.000 0.444 103 L N -0.008 121.206 121.223 -0.014 0.000 2.275 103 L HA -0.061 4.276 4.340 -0.005 0.000 0.215 103 L C 2.346 179.220 176.870 0.006 0.000 1.119 103 L CA 2.200 57.041 54.840 0.002 0.000 0.790 103 L CB -0.443 41.619 42.059 0.005 0.000 0.919 103 L HN 0.631 nan 8.230 nan 0.000 0.443 104 T N -5.632 108.924 114.554 0.003 0.000 3.040 104 T HA 0.225 4.572 4.350 -0.005 0.000 0.266 104 T C 0.620 175.317 174.700 -0.004 0.000 1.005 104 T CA -0.284 61.816 62.100 0.000 0.000 0.906 104 T CB -0.071 68.796 68.868 -0.002 0.000 1.082 104 T HN 0.084 nan 8.240 nan 0.000 0.531 105 N N 1.513 120.210 118.700 -0.004 0.000 2.750 105 N HA 0.316 5.052 4.740 -0.005 0.000 0.253 105 N C 0.440 175.948 175.510 -0.003 0.000 1.408 105 N CA -0.286 52.760 53.050 -0.006 0.000 0.780 105 N CB 1.456 39.936 38.487 -0.011 0.000 1.191 105 N HN 0.200 nan 8.380 nan 0.000 0.511 106 R N 0.610 121.110 120.500 0.000 0.000 2.090 106 R HA -0.021 4.316 4.340 -0.005 0.000 0.228 106 R C -0.729 175.571 176.300 0.001 0.000 1.110 106 R CA 1.024 57.126 56.100 0.002 0.000 0.973 106 R CB -0.650 29.653 30.300 0.005 0.000 0.869 106 R HN 0.270 nan 8.270 nan 0.000 0.440 107 P HA -0.175 nan 4.420 nan 0.000 0.216 107 P C 1.506 178.806 177.300 -0.000 0.000 1.153 107 P CA 0.998 64.097 63.100 -0.000 0.000 0.858 107 P CB 0.029 31.728 31.700 -0.002 0.000 0.789 108 V N -0.627 119.286 119.914 -0.001 0.000 2.548 108 V HA -0.156 3.961 4.120 -0.005 0.000 0.249 108 V C 2.147 178.242 176.094 0.001 0.000 1.055 108 V CA 1.532 63.833 62.300 0.001 0.000 1.065 108 V CB -0.759 31.065 31.823 0.000 0.000 0.681 108 V HN -0.101 nan 8.190 nan 0.000 0.462 109 V N 0.122 120.035 119.914 -0.001 0.000 2.307 109 V HA -0.234 3.883 4.120 -0.005 0.000 0.245 109 V C 2.421 178.513 176.094 -0.002 0.000 1.045 109 V CA 2.422 64.720 62.300 -0.003 0.000 1.024 109 V CB -0.677 31.145 31.823 -0.003 0.000 0.651 109 V HN 0.629 nan 8.190 nan 0.000 0.449 110 E N 0.221 120.422 120.200 0.001 0.000 2.150 110 E HA -0.135 4.212 4.350 -0.005 0.000 0.193 110 E C 2.299 178.900 176.600 0.002 0.000 0.985 110 E CA 1.139 57.539 56.400 0.001 0.000 0.814 110 E CB -0.275 29.427 29.700 0.002 0.000 0.752 110 E HN 0.603 nan 8.360 nan 0.000 0.466 111 A N 1.126 123.948 122.820 0.002 0.000 1.930 111 A HA -0.126 4.191 4.320 -0.005 0.000 0.217 111 A C 2.158 179.745 177.584 0.005 0.000 1.175 111 A CA 0.923 52.962 52.037 0.004 0.000 0.627 111 A CB -0.487 18.515 19.000 0.004 0.000 0.815 111 A HN 0.116 nan 8.150 nan 0.000 0.443 112 L N -0.800 120.426 121.223 0.004 0.000 2.141 112 L HA -0.120 4.217 4.340 -0.005 0.000 0.209 112 L C 2.696 179.565 176.870 -0.001 0.000 1.094 112 L CA 1.563 56.405 54.840 0.004 0.000 0.763 112 L CB -0.749 41.310 42.059 0.001 0.000 0.908 112 L HN 0.305 nan 8.230 nan 0.000 0.437 113 T N -0.553 113.999 114.554 -0.004 0.000 2.746 113 T HA -0.166 4.180 4.350 -0.005 0.000 0.267 113 T C 1.921 176.621 174.700 -0.000 0.000 1.039 113 T CA 1.096 63.194 62.100 -0.004 0.000 1.142 113 T CB -0.064 68.802 68.868 -0.003 0.000 0.866 113 T HN 0.248 nan 8.240 nan 0.000 0.444 114 K N 0.770 121.171 120.400 0.002 0.000 2.147 114 K HA 0.014 4.331 4.320 -0.005 0.000 0.205 114 K C 2.062 178.665 176.600 0.005 0.000 1.049 114 K CA 0.886 57.175 56.287 0.004 0.000 0.936 114 K CB -0.057 32.445 32.500 0.004 0.000 0.722 114 K HN 0.218 nan 8.250 nan 0.000 0.446 115 R N 0.713 121.217 120.500 0.006 0.000 2.356 115 R HA 0.081 4.417 4.340 -0.005 0.000 0.234 115 R C -0.126 176.180 176.300 0.010 0.000 0.929 115 R CA 0.070 56.175 56.100 0.009 0.000 1.084 115 R CB 0.168 30.476 30.300 0.012 0.000 1.105 115 R HN 0.109 nan 8.270 nan 0.000 0.515 116 K N 0.274 120.678 120.400 0.006 0.000 3.209 116 K HA -0.186 4.131 4.320 -0.005 0.000 0.289 116 K C -0.395 176.209 176.600 0.007 0.000 1.191 116 K CA 0.709 56.999 56.287 0.006 0.000 0.851 116 K CB -1.563 30.942 32.500 0.009 0.000 1.242 116 K HN 0.279 nan 8.250 nan 0.000 0.480 117 I N 1.532 122.106 120.570 0.006 0.000 2.441 117 I HA 0.020 4.187 4.170 -0.005 0.000 0.287 117 I C 0.841 176.949 176.117 -0.014 0.000 1.049 117 I CA -0.084 61.222 61.300 0.011 0.000 1.381 117 I CB 1.215 39.226 38.000 0.020 0.000 1.409 117 I HN -0.048 nan 8.210 nan 0.000 0.523 118 T N 6.384 120.929 114.554 -0.015 0.000 2.729 118 T HA 0.466 4.813 4.350 -0.005 0.000 0.296 118 T C 0.091 174.701 174.700 -0.150 0.000 0.928 118 T CA -0.457 61.584 62.100 -0.097 0.000 1.045 118 T CB 0.604 69.442 68.868 -0.051 0.000 0.902 118 T HN 0.677 nan 8.240 nan 0.000 0.500 119 A N 4.125 126.795 122.820 -0.250 0.000 2.303 119 A HA 0.700 5.017 4.320 -0.005 0.000 0.320 119 A C -1.204 176.176 177.584 -0.340 0.000 1.192 119 A CA -0.730 51.203 52.037 -0.173 0.000 0.821 119 A CB 0.603 19.561 19.000 -0.070 0.000 1.188 119 A HN 0.834 nan 8.150 nan 0.000 0.492 120 Y N 1.417 121.761 120.300 0.074 0.000 2.334 120 Y HA 0.513 5.061 4.550 -0.004 0.000 0.336 120 Y C 0.673 176.554 175.900 -0.033 0.000 0.960 120 Y CA -0.413 57.717 58.100 0.050 0.000 1.164 120 Y CB 1.942 40.503 38.460 0.168 0.000 1.155 120 Y HN 0.780 nan 8.280 nan 0.000 0.478 121 A N 4.984 127.824 122.820 0.032 0.000 2.343 121 A HA 0.279 4.596 4.320 -0.005 0.000 0.305 121 A C 0.960 178.460 177.584 -0.140 0.000 1.308 121 A CA -0.519 51.494 52.037 -0.040 0.000 0.949 121 A CB 0.163 19.119 19.000 -0.073 0.000 1.148 121 A HN 0.875 nan 8.150 nan 0.000 0.545 122 M N 1.641 121.130 119.600 -0.186 0.000 2.374 122 M HA -0.110 4.367 4.480 -0.005 0.000 0.264 122 M C 2.062 178.159 176.300 -0.338 0.000 1.067 122 M CA 1.331 56.419 55.300 -0.353 0.000 1.103 122 M CB -0.777 31.585 32.600 -0.395 0.000 1.402 122 M HN 0.951 nan 8.290 nan 0.000 0.444 123 E N 0.838 120.857 120.200 -0.301 0.000 2.347 123 E HA -0.123 4.224 4.350 -0.005 0.000 0.196 123 E C 1.297 177.795 176.600 -0.170 0.000 1.008 123 E CA 0.806 57.027 56.400 -0.299 0.000 0.852 123 E CB -0.587 28.908 29.700 -0.342 0.000 0.783 123 E HN 0.494 nan 8.360 nan 0.000 0.505 124 L N 1.206 122.335 121.223 -0.157 0.000 2.737 124 L HA 0.253 4.590 4.340 -0.005 0.000 0.236 124 L C 0.771 177.579 176.870 -0.102 0.000 1.219 124 L CA -0.609 54.164 54.840 -0.112 0.000 1.021 124 L CB -0.282 41.687 42.059 -0.150 0.000 1.291 124 L HN 0.043 nan 8.230 nan 0.000 0.470 125 M N 2.839 122.349 119.600 -0.151 0.000 2.268 125 M HA 0.201 4.678 4.480 -0.005 0.000 0.349 125 M C -1.983 174.281 176.300 -0.060 0.000 1.485 125 M CA -1.841 53.371 55.300 -0.147 0.000 1.094 125 M CB 0.085 32.561 32.600 -0.207 0.000 1.843 125 M HN -0.161 nan 8.290 nan 0.000 0.460 126 P HA 0.020 nan 4.420 nan 0.000 0.268 126 P C -0.966 176.330 177.300 -0.007 0.000 1.205 126 P CA 0.186 63.292 63.100 0.011 0.000 0.771 126 P CB 0.288 32.008 31.700 0.033 0.000 0.858 127 R N 2.798 123.292 120.500 -0.009 0.000 4.164 127 R HA 0.240 4.576 4.340 -0.005 0.000 0.195 127 R C 0.531 176.807 176.300 -0.039 0.000 1.712 127 R CA -0.129 55.948 56.100 -0.039 0.000 1.457 127 R CB -0.895 29.359 30.300 -0.078 0.000 1.387 127 R HN 0.553 nan 8.270 nan 0.000 0.785 128 I N -3.252 117.304 120.570 -0.024 0.000 2.648 128 I HA 0.350 4.517 4.170 -0.005 0.000 0.304 128 I C 0.951 177.056 176.117 -0.021 0.000 1.009 128 I CA -0.810 60.479 61.300 -0.018 0.000 1.114 128 I CB 2.197 40.196 38.000 -0.001 0.000 1.293 128 I HN -0.067 nan 8.210 nan 0.000 0.449 129 S N 2.053 117.740 115.700 -0.020 0.000 2.382 129 S HA -0.167 4.300 4.470 -0.005 0.000 0.228 129 S C 1.732 176.323 174.600 -0.016 0.000 1.027 129 S CA 1.862 60.049 58.200 -0.021 0.000 0.991 129 S CB -0.467 62.721 63.200 -0.019 0.000 0.823 129 S HN 0.815 nan 8.310 nan 0.000 0.469 130 R N 1.191 121.687 120.500 -0.008 0.000 2.276 130 R HA 0.267 4.604 4.340 -0.005 0.000 0.203 130 R C 1.515 177.816 176.300 0.002 0.000 1.017 130 R CA 0.948 57.046 56.100 -0.003 0.000 1.010 130 R CB -0.202 30.099 30.300 0.002 0.000 0.900 130 R HN 0.286 nan 8.270 nan 0.000 0.469 131 A N 0.579 123.398 122.820 -0.000 0.000 2.345 131 A HA 0.130 4.447 4.320 -0.005 0.000 0.225 131 A C 1.530 179.095 177.584 -0.031 0.000 1.243 131 A CA -0.332 51.704 52.037 -0.001 0.000 0.875 131 A CB 0.152 19.153 19.000 0.002 0.000 0.929 131 A HN 0.177 nan 8.150 nan 0.000 0.502 132 Q N 0.506 120.287 119.800 -0.032 0.000 2.170 132 Q HA -0.146 4.191 4.340 -0.005 0.000 0.203 132 Q C 2.302 178.272 176.000 -0.050 0.000 0.976 132 Q CA 1.823 57.600 55.803 -0.042 0.000 0.858 132 Q CB -0.311 28.407 28.738 -0.034 0.000 0.907 132 Q HN 0.817 nan 8.270 nan 0.000 0.433 133 S N -0.034 115.643 115.700 -0.039 0.000 2.474 133 S HA -0.080 4.387 4.470 -0.005 0.000 0.235 133 S C 1.755 176.315 174.600 -0.067 0.000 0.997 133 S CA 0.929 59.104 58.200 -0.043 0.000 0.949 133 S CB -0.240 62.945 63.200 -0.024 0.000 0.766 133 S HN 0.491 nan 8.310 nan 0.000 0.517 134 M N -0.283 119.272 119.600 -0.075 0.000 2.412 134 M HA 0.426 4.902 4.480 -0.005 0.000 0.315 134 M C -0.038 176.136 176.300 -0.209 0.000 1.092 134 M CA -0.419 54.807 55.300 -0.123 0.000 0.974 134 M CB -0.203 32.382 32.600 -0.025 0.000 1.437 134 M HN -0.003 nan 8.290 nan 0.000 0.524 135 N N 3.230 121.830 118.700 -0.167 0.000 2.415 135 N HA 0.195 4.932 4.740 -0.005 0.000 0.250 135 N C 0.810 176.201 175.510 -0.199 0.000 1.127 135 N CA -0.184 52.761 53.050 -0.174 0.000 0.945 135 N CB 0.626 39.048 38.487 -0.109 0.000 1.196 135 N HN 0.642 nan 8.380 nan 0.000 0.499 136 I N 1.358 121.759 120.570 -0.282 0.000 2.546 136 I HA -0.132 4.034 4.170 -0.005 0.000 0.255 136 I C 1.389 177.435 176.117 -0.118 0.000 1.163 136 I CA 0.748 61.882 61.300 -0.276 0.000 1.457 136 I CB -0.020 37.710 38.000 -0.450 0.000 1.092 136 I HN 0.308 nan 8.210 nan 0.000 0.434 137 L N 1.562 122.709 121.223 -0.127 0.000 2.027 137 L HA -0.151 4.186 4.340 -0.005 0.000 0.206 137 L C 3.047 179.909 176.870 -0.013 0.000 1.074 137 L CA 1.875 56.681 54.840 -0.056 0.000 0.745 137 L CB -0.726 41.299 42.059 -0.057 0.000 0.898 137 L HN 0.501 nan 8.230 nan 0.000 0.433 138 S N -0.820 114.863 115.700 -0.029 0.000 2.387 138 S HA -0.162 4.305 4.470 -0.005 0.000 0.226 138 S C 2.188 176.786 174.600 -0.003 0.000 1.026 138 S CA 0.977 59.170 58.200 -0.011 0.000 0.972 138 S CB -0.544 62.642 63.200 -0.022 0.000 0.814 138 S HN 0.518 nan 8.310 nan 0.000 0.477 139 S N 1.807 117.496 115.700 -0.019 0.000 2.368 139 S HA -0.152 4.315 4.470 -0.005 0.000 0.225 139 S C 2.049 176.669 174.600 0.032 0.000 1.030 139 S CA 0.965 59.162 58.200 -0.005 0.000 0.999 139 S CB -0.610 62.572 63.200 -0.029 0.000 0.844 139 S HN 0.472 nan 8.310 nan 0.000 0.459 140 Q N 1.545 121.379 119.800 0.057 0.000 2.137 140 Q HA 0.038 4.375 4.340 -0.005 0.000 0.198 140 Q C 2.747 178.791 176.000 0.073 0.000 0.960 140 Q CA 1.668 57.523 55.803 0.086 0.000 0.847 140 Q CB -0.858 27.960 28.738 0.133 0.000 0.915 140 Q HN 0.847 nan 8.270 nan 0.000 0.448 141 S N 0.715 116.453 115.700 0.063 0.000 2.428 141 S HA -0.124 4.342 4.470 -0.005 0.000 0.230 141 S C 1.715 176.355 174.600 0.067 0.000 1.014 141 S CA 1.115 59.354 58.200 0.065 0.000 0.957 141 S CB -0.261 62.975 63.200 0.059 0.000 0.784 141 S HN 0.324 nan 8.310 nan 0.000 0.499 142 N N 2.019 120.752 118.700 0.055 0.000 2.069 142 N HA -0.032 4.705 4.740 -0.005 0.000 0.191 142 N C 1.605 177.164 175.510 0.082 0.000 1.031 142 N CA 1.843 54.927 53.050 0.058 0.000 0.852 142 N CB -0.632 37.875 38.487 0.034 0.000 1.018 142 N HN 0.491 nan 8.380 nan 0.000 0.423 143 L N -0.440 120.828 121.223 0.073 0.000 2.201 143 L HA 0.020 4.357 4.340 -0.005 0.000 0.212 143 L C 2.402 179.365 176.870 0.156 0.000 1.105 143 L CA 0.923 55.822 54.840 0.098 0.000 0.775 143 L CB -0.520 41.572 42.059 0.054 0.000 0.913 143 L HN 0.253 nan 8.230 nan 0.000 0.440 144 A N 0.396 123.283 122.820 0.113 0.000 1.930 144 A HA -0.087 4.230 4.320 -0.005 0.000 0.217 144 A C 2.413 180.059 177.584 0.104 0.000 1.175 144 A CA 1.565 53.663 52.037 0.102 0.000 0.627 144 A CB -1.093 17.956 19.000 0.082 0.000 0.815 144 A HN 0.419 nan 8.150 nan 0.000 0.443 145 G N -1.317 107.549 108.800 0.110 0.000 2.421 145 G HA2 -0.286 3.671 3.960 -0.005 0.000 0.216 145 G HA3 -0.286 3.671 3.960 -0.005 0.000 0.216 145 G C 1.545 176.512 174.900 0.112 0.000 1.171 145 G CA 1.289 46.450 45.100 0.103 0.000 0.775 145 G HN 0.634 nan 8.290 nan 0.000 0.543 146 Y N 1.580 121.897 120.300 0.028 0.000 2.097 146 Y HA -0.175 4.372 4.550 -0.005 0.000 0.282 146 Y C 2.897 178.804 175.900 0.012 0.000 1.152 146 Y CA 2.373 60.484 58.100 0.017 0.000 1.136 146 Y CB -0.222 38.243 38.460 0.009 0.000 0.975 146 Y HN 0.153 nan 8.280 nan 0.000 0.498 147 R N 1.070 121.580 120.500 0.017 0.000 2.120 147 R HA -0.077 4.259 4.340 -0.005 0.000 0.234 147 R C 2.277 178.512 176.300 -0.109 0.000 1.123 147 R CA 1.389 57.435 56.100 -0.089 0.000 0.975 147 R CB -1.060 29.288 30.300 0.079 0.000 0.866 147 R HN 0.494 nan 8.270 nan 0.000 0.446 148 A N -0.327 122.472 122.820 -0.034 0.000 1.908 148 A HA -0.133 4.184 4.320 -0.005 0.000 0.218 148 A C 2.271 179.840 177.584 -0.027 0.000 1.181 148 A CA 1.884 53.922 52.037 0.003 0.000 0.627 148 A CB -0.736 18.287 19.000 0.037 0.000 0.818 148 A HN 0.184 nan 8.150 nan 0.000 0.445 149 V N 0.497 120.355 119.914 -0.093 0.000 2.358 149 V HA -0.223 3.894 4.120 -0.005 0.000 0.246 149 V C 2.430 178.395 176.094 -0.216 0.000 1.047 149 V CA 1.654 63.888 62.300 -0.110 0.000 1.035 149 V CB -0.641 31.095 31.823 -0.145 0.000 0.658 149 V HN 0.511 nan 8.190 nan 0.000 0.452 150 I N 0.287 120.662 120.570 -0.325 0.000 2.179 150 I HA -0.183 3.984 4.170 -0.005 0.000 0.242 150 I C 2.303 178.372 176.117 -0.080 0.000 1.088 150 I CA 1.609 62.743 61.300 -0.277 0.000 1.357 150 I CB -1.349 36.429 38.000 -0.369 0.000 1.051 150 I HN 0.333 nan 8.210 nan 0.000 0.409 151 D N 0.981 121.358 120.400 -0.037 0.000 2.117 151 D HA -0.121 4.516 4.640 -0.005 0.000 0.197 151 D C 2.281 178.673 176.300 0.153 0.000 0.987 151 D CA 1.544 55.595 54.000 0.085 0.000 0.829 151 D CB -0.498 40.376 40.800 0.124 0.000 0.961 151 D HN 0.366 nan 8.370 nan 0.000 0.460 152 G N 0.912 109.774 108.800 0.104 0.000 2.459 152 G HA2 -0.232 3.724 3.960 -0.005 0.000 0.217 152 G HA3 -0.232 3.724 3.960 -0.005 0.000 0.217 152 G C 1.734 176.781 174.900 0.244 0.000 1.183 152 G CA 1.492 46.680 45.100 0.147 0.000 0.776 152 G HN 0.405 nan 8.290 nan 0.000 0.552 153 A N -0.374 122.546 122.820 0.166 0.000 1.933 153 A HA -0.028 4.289 4.320 -0.005 0.000 0.218 153 A C 2.225 179.949 177.584 0.233 0.000 1.175 153 A CA 1.731 53.877 52.037 0.181 0.000 0.628 153 A CB -0.602 18.219 19.000 -0.298 0.000 0.814 153 A HN 0.502 nan 8.150 nan 0.000 0.444 154 Y N 0.559 120.901 120.300 0.070 0.000 2.220 154 Y HA -0.110 4.437 4.550 -0.005 0.000 0.291 154 Y C 2.133 178.100 175.900 0.112 0.000 1.129 154 Y CA 1.915 60.056 58.100 0.069 0.000 1.161 154 Y CB 0.114 38.596 38.460 0.037 0.000 0.997 154 Y HN 0.297 nan 8.280 nan 0.000 0.522 155 E N -0.328 120.026 120.200 0.257 0.000 2.358 155 E HA -0.091 4.256 4.350 -0.005 0.000 0.195 155 E C -0.177 176.545 176.600 0.202 0.000 1.010 155 E CA 0.188 56.696 56.400 0.179 0.000 0.856 155 E CB -0.354 29.467 29.700 0.202 0.000 0.795 155 E HN 0.202 nan 8.360 nan 0.000 0.504 156 F N 1.157 121.141 119.950 0.057 0.000 2.412 156 F HA 0.311 4.835 4.527 -0.005 0.000 0.348 156 F C 1.052 176.862 175.800 0.018 0.000 1.102 156 F CA -1.260 56.777 58.000 0.063 0.000 1.196 156 F CB 1.133 40.225 39.000 0.152 0.000 1.144 156 F HN -0.171 nan 8.300 nan 0.000 0.541 157 A N 6.706 129.379 122.820 -0.245 0.000 2.337 157 A HA 0.279 4.596 4.320 -0.005 0.000 0.227 157 A C 0.850 178.142 177.584 -0.486 0.000 1.259 157 A CA 0.012 51.871 52.037 -0.296 0.000 0.870 157 A CB -0.279 18.616 19.000 -0.175 0.000 0.927 157 A HN 0.725 nan 8.150 nan 0.000 0.497 158 R N -1.677 118.261 120.500 -0.937 0.000 2.930 158 R HA 0.708 5.045 4.340 -0.005 0.000 0.257 158 R C -0.405 175.695 176.300 -0.333 0.000 1.107 158 R CA -0.419 55.253 56.100 -0.714 0.000 0.999 158 R CB 1.611 31.324 30.300 -0.979 0.000 1.209 158 R HN 0.208 nan 8.270 nan 0.000 0.486 159 A N 0.535 123.297 122.820 -0.096 0.000 2.293 159 A HA 0.351 4.668 4.320 -0.005 0.000 0.302 159 A C 0.060 177.802 177.584 0.264 0.000 1.119 159 A CA -0.338 51.765 52.037 0.110 0.000 0.823 159 A CB 0.204 19.242 19.000 0.065 0.000 1.097 159 A HN 0.670 nan 8.150 nan 0.000 0.491 160 F N 1.287 121.308 119.950 0.119 0.000 2.098 160 F HA 0.069 4.593 4.527 -0.006 0.000 0.294 160 F C -1.147 174.705 175.800 0.086 0.000 1.107 160 F CA 0.886 58.967 58.000 0.134 0.000 1.234 160 F CB -0.597 38.465 39.000 0.104 0.000 1.002 160 F HN 0.318 nan 8.300 nan 0.000 0.472 161 P HA 0.070 nan 4.420 nan 0.000 0.281 161 P C -0.389 176.960 177.300 0.082 0.000 1.249 161 P CA -0.428 62.754 63.100 0.137 0.000 0.810 161 P CB 0.848 32.620 31.700 0.120 0.000 1.008 162 M N 3.127 122.762 119.600 0.057 0.000 2.246 162 M HA 0.193 4.670 4.480 -0.005 0.000 0.350 162 M C -0.781 175.540 176.300 0.035 0.000 1.406 162 M CA 0.782 56.105 55.300 0.037 0.000 1.089 162 M CB -0.349 32.268 32.600 0.028 0.000 1.782 162 M HN 0.287 nan 8.290 nan 0.000 0.457 163 M N 6.460 126.077 119.600 0.027 0.000 2.151 163 M HA 0.400 4.877 4.480 -0.005 0.000 0.290 163 M C -1.285 175.023 176.300 0.015 0.000 0.965 163 M CA -0.259 55.054 55.300 0.022 0.000 0.930 163 M CB 2.214 34.828 32.600 0.022 0.000 1.560 163 M HN 0.662 nan 8.290 nan 0.000 0.438 164 M N 2.918 122.526 119.600 0.013 0.000 2.146 164 M HA 0.472 4.948 4.480 -0.005 0.000 0.357 164 M C 0.149 176.454 176.300 0.008 0.000 1.261 164 M CA -0.165 55.141 55.300 0.009 0.000 1.106 164 M CB 1.170 33.776 32.600 0.009 0.000 1.612 164 M HN 0.734 nan 8.290 nan 0.000 0.470 165 T N -0.513 114.044 114.554 0.005 0.000 2.841 165 T HA 0.659 5.006 4.350 -0.005 0.000 0.296 165 T C 0.627 175.328 174.700 0.002 0.000 1.166 165 T CA -0.459 61.643 62.100 0.004 0.000 1.007 165 T CB 1.585 70.454 68.868 0.003 0.000 1.253 165 T HN 0.600 nan 8.240 nan 0.000 0.511 166 A N 0.621 123.442 122.820 0.002 0.000 2.019 166 A HA 0.360 4.677 4.320 -0.005 0.000 0.219 166 A C 2.212 179.795 177.584 -0.001 0.000 1.164 166 A CA 1.595 53.632 52.037 0.001 0.000 0.644 166 A CB -1.203 17.797 19.000 0.001 0.000 0.805 166 A HN 1.445 nan 8.150 nan 0.000 0.449 167 A N -1.317 121.502 122.820 -0.002 0.000 2.337 167 A HA 0.505 4.822 4.320 -0.005 0.000 0.227 167 A C 1.147 178.729 177.584 -0.004 0.000 1.259 167 A CA 0.993 53.028 52.037 -0.004 0.000 0.870 167 A CB -1.066 17.930 19.000 -0.005 0.000 0.927 167 A HN 2.028 nan 8.150 nan 0.000 0.497 168 G N -1.776 107.022 108.800 -0.002 0.000 2.479 168 G HA2 0.070 4.027 3.960 -0.005 0.000 0.686 168 G HA3 0.070 4.027 3.960 -0.005 0.000 0.686 168 G C -0.438 174.461 174.900 -0.001 0.000 1.295 168 G CA -0.482 44.617 45.100 -0.002 0.000 0.922 168 G HN 0.481 nan 8.290 nan 0.000 0.582 169 T N 0.559 115.113 114.554 -0.001 0.000 2.780 169 T HA 0.486 4.833 4.350 -0.005 0.000 0.294 169 T C 0.665 175.366 174.700 0.000 0.000 0.949 169 T CA -0.247 61.854 62.100 0.002 0.000 1.074 169 T CB 1.468 70.338 68.868 0.003 0.000 0.910 169 T HN 0.895 nan 8.240 nan 0.000 0.501 170 V N 8.211 128.127 119.914 0.002 0.000 2.427 170 V HA 0.225 4.341 4.120 -0.005 0.000 0.268 170 V C -1.654 174.445 176.094 0.008 0.000 1.046 170 V CA -1.638 60.663 62.300 0.001 0.000 0.970 170 V CB 0.365 32.190 31.823 0.004 0.000 1.001 170 V HN 0.726 nan 8.190 nan 0.000 0.476 171 P HA 0.318 nan 4.420 nan 0.000 0.276 171 P C -2.708 174.601 177.300 0.015 0.000 1.244 171 P CA -1.927 61.178 63.100 0.008 0.000 0.801 171 P CB 0.284 31.987 31.700 0.005 0.000 1.006 172 P HA 0.144 nan 4.420 nan 0.000 0.274 172 P C -0.365 176.921 177.300 -0.024 0.000 1.231 172 P CA -0.143 62.960 63.100 0.006 0.000 0.790 172 P CB 0.367 32.069 31.700 0.003 0.000 0.951 173 A N 3.870 126.640 122.820 -0.082 0.000 2.386 173 A HA 0.274 4.591 4.320 -0.005 0.000 0.248 173 A C 0.348 177.799 177.584 -0.222 0.000 1.082 173 A CA -0.294 51.632 52.037 -0.186 0.000 0.789 173 A CB -0.045 18.633 19.000 -0.538 0.000 1.025 173 A HN 0.479 nan 8.150 nan 0.000 0.490 174 R N 0.861 121.238 120.500 -0.205 0.000 2.387 174 R HA 0.530 4.866 4.340 -0.005 0.000 0.314 174 R C -1.428 174.746 176.300 -0.209 0.000 0.958 174 R CA -0.525 55.477 56.100 -0.164 0.000 0.846 174 R CB 1.750 31.991 30.300 -0.099 0.000 1.147 174 R HN 0.443 nan 8.270 nan 0.000 0.447 175 V N 4.838 124.653 119.914 -0.165 0.000 2.555 175 V HA 0.433 4.550 4.120 -0.005 0.000 0.302 175 V C -0.354 175.691 176.094 -0.082 0.000 1.038 175 V CA -0.841 61.383 62.300 -0.127 0.000 0.887 175 V CB 2.112 33.890 31.823 -0.074 0.000 0.991 175 V HN 0.604 nan 8.190 nan 0.000 0.434 176 L N 4.978 126.168 121.223 -0.055 0.000 2.343 176 L HA 0.616 4.953 4.340 -0.005 0.000 0.278 176 L C -0.999 175.843 176.870 -0.045 0.000 0.996 176 L CA -0.548 54.232 54.840 -0.101 0.000 0.831 176 L CB 1.846 43.844 42.059 -0.102 0.000 1.232 176 L HN 0.456 nan 8.230 nan 0.000 0.413 177 V N 4.828 124.675 119.914 -0.111 0.000 2.370 177 V HA 0.321 4.437 4.120 -0.005 0.000 0.279 177 V C -0.413 175.608 176.094 -0.121 0.000 1.029 177 V CA -0.284 62.008 62.300 -0.013 0.000 0.870 177 V CB 1.121 32.953 31.823 0.015 0.000 0.984 177 V HN 0.420 nan 8.190 nan 0.000 0.451 178 F N 3.123 123.072 119.950 -0.002 0.000 2.361 178 F HA 0.693 5.217 4.527 -0.005 0.000 0.364 178 F C 0.899 176.717 175.800 0.029 0.000 1.120 178 F CA -0.114 57.887 58.000 0.002 0.000 1.102 178 F CB 1.355 40.353 39.000 -0.002 0.000 1.183 178 F HN 0.779 nan 8.300 nan 0.000 0.476 179 G N 2.304 111.202 108.800 0.162 0.000 3.436 179 G HA2 -0.009 3.947 3.960 -0.005 0.000 0.685 179 G HA3 -0.009 3.947 3.960 -0.005 0.000 0.685 179 G C -1.090 173.879 174.900 0.115 0.000 1.039 179 G CA -1.032 44.154 45.100 0.142 0.000 0.879 179 G HN 0.614 nan 8.290 nan 0.000 0.478 180 V N 3.850 123.833 119.914 0.115 0.000 2.435 180 V HA 0.629 4.746 4.120 -0.005 0.000 0.263 180 V C 1.432 177.577 176.094 0.084 0.000 1.087 180 V CA 0.446 62.807 62.300 0.102 0.000 1.253 180 V CB 0.153 32.051 31.823 0.126 0.000 1.462 180 V HN 1.235 nan 8.190 nan 0.000 0.547 181 G N 0.712 109.559 108.800 0.079 0.000 2.666 181 G HA2 0.327 4.284 3.960 -0.005 0.000 0.207 181 G HA3 0.327 4.284 3.960 -0.005 0.000 0.207 181 G C 1.138 176.071 174.900 0.054 0.000 1.481 181 G CA 0.221 45.358 45.100 0.063 0.000 1.071 181 G HN 0.138 nan 8.290 nan 0.000 0.572 182 V N 1.057 120.999 119.914 0.047 0.000 2.307 182 V HA -0.103 4.014 4.120 -0.005 0.000 0.245 182 V C 3.317 179.444 176.094 0.055 0.000 1.045 182 V CA 2.424 64.749 62.300 0.042 0.000 1.024 182 V CB -1.058 30.785 31.823 0.032 0.000 0.651 182 V HN 0.711 nan 8.190 nan 0.000 0.449 183 A N 0.662 123.520 122.820 0.063 0.000 1.902 183 A HA -0.069 4.248 4.320 -0.005 0.000 0.217 183 A C 2.428 180.058 177.584 0.077 0.000 1.181 183 A CA 1.916 53.997 52.037 0.073 0.000 0.623 183 A CB -1.280 17.765 19.000 0.075 0.000 0.818 183 A HN 0.521 nan 8.150 nan 0.000 0.443 184 G N -0.158 108.688 108.800 0.077 0.000 2.418 184 G HA2 -0.171 3.785 3.960 -0.005 0.000 0.217 184 G HA3 -0.171 3.785 3.960 -0.005 0.000 0.217 184 G C 1.557 176.501 174.900 0.073 0.000 1.158 184 G CA 1.068 46.215 45.100 0.079 0.000 0.771 184 G HN 0.430 nan 8.290 nan 0.000 0.545 185 L N -0.323 120.940 121.223 0.067 0.000 2.046 185 L HA -0.118 4.218 4.340 -0.005 0.000 0.208 185 L C 2.938 179.848 176.870 0.067 0.000 1.077 185 L CA 1.441 56.318 54.840 0.061 0.000 0.747 185 L CB -0.308 41.780 42.059 0.049 0.000 0.896 185 L HN 0.228 nan 8.230 nan 0.000 0.432 186 Q N -0.063 119.782 119.800 0.074 0.000 2.172 186 Q HA -0.100 4.237 4.340 -0.005 0.000 0.200 186 Q C 2.157 178.218 176.000 0.103 0.000 0.964 186 Q CA 1.658 57.517 55.803 0.093 0.000 0.855 186 Q CB -0.172 28.630 28.738 0.108 0.000 0.918 186 Q HN 0.431 nan 8.270 nan 0.000 0.444 187 A N 0.243 123.116 122.820 0.089 0.000 1.877 187 A HA -0.166 4.151 4.320 -0.005 0.000 0.216 187 A C 2.100 179.733 177.584 0.082 0.000 1.186 187 A CA 1.535 53.619 52.037 0.079 0.000 0.620 187 A CB -0.776 18.269 19.000 0.076 0.000 0.822 187 A HN 0.456 nan 8.150 nan 0.000 0.443 188 I N -0.189 120.426 120.570 0.075 0.000 2.127 188 I HA -0.326 3.841 4.170 -0.005 0.000 0.241 188 I C 3.008 179.172 176.117 0.078 0.000 1.075 188 I CA 1.271 62.614 61.300 0.070 0.000 1.334 188 I CB -0.397 37.640 38.000 0.061 0.000 1.040 188 I HN 0.363 nan 8.210 nan 0.000 0.405 189 A N 0.114 122.980 122.820 0.077 0.000 1.908 189 A HA -0.212 4.105 4.320 -0.005 0.000 0.218 189 A C 2.379 180.018 177.584 0.091 0.000 1.181 189 A CA 2.561 54.645 52.037 0.078 0.000 0.627 189 A CB -1.096 17.948 19.000 0.074 0.000 0.818 189 A HN 0.426 nan 8.150 nan 0.000 0.445 190 T N -0.030 114.585 114.554 0.103 0.000 2.857 190 T HA 0.118 4.465 4.350 -0.005 0.000 0.266 190 T C 2.229 176.975 174.700 0.077 0.000 1.048 190 T CA 1.240 63.398 62.100 0.097 0.000 1.139 190 T CB -0.361 68.559 68.868 0.087 0.000 0.874 190 T HN 0.575 nan 8.240 nan 0.000 0.455 191 A N 1.644 124.537 122.820 0.122 0.000 1.902 191 A HA -0.094 4.223 4.320 -0.005 0.000 0.217 191 A C 2.216 179.933 177.584 0.221 0.000 1.181 191 A CA 1.832 54.020 52.037 0.252 0.000 0.623 191 A CB -0.470 18.685 19.000 0.258 0.000 0.818 191 A HN 0.330 nan 8.150 nan 0.000 0.443 192 K N -0.033 120.449 120.400 0.136 0.000 2.026 192 K HA -0.093 4.224 4.320 -0.005 0.000 0.208 192 K C 2.176 178.838 176.600 0.104 0.000 1.048 192 K CA 1.600 57.950 56.287 0.105 0.000 0.929 192 K CB -0.289 32.256 32.500 0.076 0.000 0.713 192 K HN 0.457 nan 8.250 nan 0.000 0.439 193 R N -0.176 120.380 120.500 0.094 0.000 2.113 193 R HA -0.144 4.193 4.340 -0.005 0.000 0.244 193 R C 2.079 178.432 176.300 0.088 0.000 1.142 193 R CA 1.788 57.936 56.100 0.080 0.000 0.953 193 R CB -0.501 29.844 30.300 0.075 0.000 0.860 193 R HN 0.215 nan 8.270 nan 0.000 0.438 194 L N -0.530 120.760 121.223 0.112 0.000 2.610 194 L HA 0.060 4.397 4.340 -0.005 0.000 0.232 194 L C 1.110 178.116 176.870 0.227 0.000 1.149 194 L CA 0.573 55.495 54.840 0.136 0.000 0.872 194 L CB 0.209 42.288 42.059 0.033 0.000 0.992 194 L HN 0.596 nan 8.230 nan 0.000 0.447 195 G N -0.572 108.340 108.800 0.186 0.000 2.159 195 G HA2 -0.236 3.721 3.960 -0.005 0.000 0.227 195 G HA3 -0.236 3.721 3.960 -0.005 0.000 0.227 195 G C 0.371 175.346 174.900 0.125 0.000 0.986 195 G CA -0.067 45.117 45.100 0.140 0.000 0.651 195 G HN 0.474 nan 8.290 nan 0.000 0.523 196 A N -0.181 122.736 122.820 0.162 0.000 2.386 196 A HA 0.678 4.995 4.320 -0.005 0.000 0.248 196 A C 0.745 178.335 177.584 0.009 0.000 1.082 196 A CA 0.311 52.360 52.037 0.020 0.000 0.789 196 A CB 0.847 19.809 19.000 -0.063 0.000 1.025 196 A HN 1.179 nan 8.150 nan 0.000 0.490 197 V N 2.484 122.377 119.914 -0.035 0.000 2.488 197 V HA 0.290 4.407 4.120 -0.005 0.000 0.277 197 V C -0.036 176.035 176.094 -0.038 0.000 1.046 197 V CA -0.126 62.158 62.300 -0.026 0.000 0.986 197 V CB 0.893 32.696 31.823 -0.033 0.000 0.989 197 V HN 0.544 nan 8.190 nan 0.000 0.475 198 V N 6.524 126.428 119.914 -0.016 0.000 2.409 198 V HA 0.513 4.630 4.120 -0.005 0.000 0.291 198 V C -0.000 176.074 176.094 -0.032 0.000 1.020 198 V CA -0.604 61.685 62.300 -0.019 0.000 0.848 198 V CB 1.609 33.441 31.823 0.016 0.000 0.990 198 V HN 0.719 nan 8.190 nan 0.000 0.430 199 M N 3.739 123.297 119.600 -0.069 0.000 2.537 199 M HA 0.884 5.360 4.480 -0.005 0.000 0.324 199 M C -0.103 176.107 176.300 -0.149 0.000 1.187 199 M CA -0.427 54.808 55.300 -0.107 0.000 0.993 199 M CB 1.798 34.311 32.600 -0.146 0.000 1.666 199 M HN 0.754 nan 8.290 nan 0.000 0.461 200 A N 0.971 123.679 122.820 -0.186 0.000 2.587 200 A HA 0.860 5.177 4.320 -0.005 0.000 0.293 200 A C -0.925 176.392 177.584 -0.444 0.000 1.087 200 A CA -0.570 51.331 52.037 -0.225 0.000 0.692 200 A CB 2.080 21.060 19.000 -0.033 0.000 1.291 200 A HN 0.733 nan 8.150 nan 0.000 0.407 201 T N -0.002 114.280 114.554 -0.454 0.000 2.923 201 T HA 0.638 4.985 4.350 -0.005 0.000 0.311 201 T C -2.226 172.387 174.700 -0.145 0.000 1.183 201 T CA -0.324 61.420 62.100 -0.592 0.000 1.020 201 T CB 1.695 70.220 68.868 -0.572 0.000 1.165 201 T HN 0.849 nan 8.240 nan 0.000 0.482 202 D N 0.857 121.295 120.400 0.064 0.000 2.622 202 D HA 0.252 4.889 4.640 -0.005 0.000 0.255 202 D C 1.189 177.670 176.300 0.302 0.000 1.246 202 D CA -0.265 53.873 54.000 0.230 0.000 0.795 202 D CB 2.063 43.028 40.800 0.275 0.000 1.369 202 D HN 0.422 nan 8.370 nan 0.000 0.425 203 V N 0.043 120.085 119.914 0.214 0.000 2.951 203 V HA 0.298 4.415 4.120 -0.005 0.000 0.255 203 V C 0.981 177.137 176.094 0.103 0.000 1.088 203 V CA 0.519 62.908 62.300 0.148 0.000 1.109 203 V CB -0.415 31.404 31.823 -0.007 0.000 0.724 203 V HN 0.273 nan 8.190 nan 0.000 0.471 204 R N 0.510 121.073 120.500 0.104 0.000 2.390 204 R HA 0.597 4.934 4.340 -0.005 0.000 0.291 204 R C 1.353 177.669 176.300 0.027 0.000 1.070 204 R CA 0.364 56.495 56.100 0.051 0.000 1.014 204 R CB 1.370 31.692 30.300 0.036 0.000 1.007 204 R HN 0.379 nan 8.270 nan 0.000 0.466 205 A N 2.898 125.708 122.820 -0.017 0.000 1.968 205 A HA -0.093 4.224 4.320 -0.005 0.000 0.217 205 A C 2.022 179.517 177.584 -0.148 0.000 1.169 205 A CA 1.525 53.513 52.037 -0.080 0.000 0.638 205 A CB -0.310 18.661 19.000 -0.049 0.000 0.812 205 A HN 0.811 nan 8.150 nan 0.000 0.446 206 A N -1.119 121.644 122.820 -0.096 0.000 2.121 206 A HA -0.021 4.296 4.320 -0.005 0.000 0.218 206 A C 2.115 179.628 177.584 -0.118 0.000 1.154 206 A CA 1.940 53.919 52.037 -0.097 0.000 0.679 206 A CB -0.959 18.004 19.000 -0.061 0.000 0.795 206 A HN 0.388 nan 8.150 nan 0.000 0.458 207 T N -0.475 114.001 114.554 -0.129 0.000 2.867 207 T HA -0.105 4.242 4.350 -0.005 0.000 0.268 207 T C 1.946 176.500 174.700 -0.243 0.000 1.057 207 T CA 1.523 63.559 62.100 -0.106 0.000 1.136 207 T CB -0.140 68.742 68.868 0.023 0.000 0.874 207 T HN 0.662 nan 8.240 nan 0.000 0.466 208 K N 1.093 121.138 120.400 -0.591 0.000 2.044 208 K HA -0.202 4.115 4.320 -0.005 0.000 0.210 208 K C 2.229 178.648 176.600 -0.302 0.000 1.049 208 K CA 1.814 57.605 56.287 -0.828 0.000 0.927 208 K CB -0.111 31.802 32.500 -0.978 0.000 0.713 208 K HN 0.371 nan 8.250 nan 0.000 0.443 209 E N 0.077 120.152 120.200 -0.207 0.000 2.150 209 E HA -0.186 4.161 4.350 -0.005 0.000 0.193 209 E C 2.046 178.609 176.600 -0.061 0.000 0.985 209 E CA 0.971 57.308 56.400 -0.106 0.000 0.814 209 E CB 0.173 29.821 29.700 -0.087 0.000 0.752 209 E HN 0.413 nan 8.360 nan 0.000 0.466 210 Q N -0.275 119.490 119.800 -0.059 0.000 2.079 210 Q HA -0.126 4.210 4.340 -0.005 0.000 0.200 210 Q C 2.290 178.295 176.000 0.009 0.000 0.974 210 Q CA 1.403 57.195 55.803 -0.019 0.000 0.840 210 Q CB 0.162 28.893 28.738 -0.012 0.000 0.898 210 Q HN 0.205 nan 8.270 nan 0.000 0.430 211 V N 1.300 121.229 119.914 0.025 0.000 2.343 211 V HA -0.259 3.857 4.120 -0.005 0.000 0.247 211 V C 1.853 177.979 176.094 0.053 0.000 1.051 211 V CA 1.972 64.315 62.300 0.072 0.000 1.036 211 V CB -0.440 31.488 31.823 0.174 0.000 0.654 211 V HN 0.356 nan 8.190 nan 0.000 0.451 212 E N 0.582 120.801 120.200 0.032 0.000 2.106 212 E HA -0.163 4.184 4.350 -0.005 0.000 0.192 212 E C 2.300 178.910 176.600 0.017 0.000 0.984 212 E CA 1.451 57.866 56.400 0.025 0.000 0.806 212 E CB -0.221 29.485 29.700 0.009 0.000 0.750 212 E HN 0.738 nan 8.360 nan 0.000 0.458 213 S N 0.481 116.187 115.700 0.009 0.000 2.481 213 S HA -0.038 4.429 4.470 -0.005 0.000 0.231 213 S C 1.774 176.384 174.600 0.017 0.000 0.996 213 S CA 0.517 58.722 58.200 0.008 0.000 0.942 213 S CB -0.126 63.074 63.200 0.001 0.000 0.768 213 S HN 0.171 nan 8.310 nan 0.000 0.520 214 L N 0.822 122.060 121.223 0.025 0.000 2.592 214 L HA 0.350 4.686 4.340 -0.005 0.000 0.227 214 L C 1.773 178.664 176.870 0.035 0.000 1.127 214 L CA 0.350 55.210 54.840 0.032 0.000 0.884 214 L CB -0.342 41.740 42.059 0.040 0.000 1.065 214 L HN 0.586 nan 8.230 nan 0.000 0.457 215 G N -0.091 108.728 108.800 0.031 0.000 2.141 215 G HA2 -0.219 3.738 3.960 -0.005 0.000 0.242 215 G HA3 -0.219 3.738 3.960 -0.005 0.000 0.242 215 G C 0.503 175.423 174.900 0.033 0.000 0.982 215 G CA -0.107 45.011 45.100 0.030 0.000 0.662 215 G HN 0.500 nan 8.290 nan 0.000 0.527 216 G N -0.624 108.200 108.800 0.039 0.000 2.528 216 G HA2 0.590 4.547 3.960 -0.005 0.000 0.289 216 G HA3 0.590 4.547 3.960 -0.005 0.000 0.289 216 G C -0.245 174.684 174.900 0.049 0.000 1.192 216 G CA -0.587 44.536 45.100 0.040 0.000 0.921 216 G HN 0.339 nan 8.290 nan 0.000 0.512 217 K N 0.036 120.459 120.400 0.039 0.000 2.323 217 K HA 0.276 4.593 4.320 -0.005 0.000 0.259 217 K C -1.383 175.260 176.600 0.072 0.000 0.947 217 K CA -0.532 55.787 56.287 0.055 0.000 0.819 217 K CB 2.211 34.723 32.500 0.020 0.000 1.109 217 K HN 0.361 nan 8.250 nan 0.000 0.429 218 F N 3.876 123.805 119.950 -0.034 0.000 2.412 218 F HA 0.279 4.805 4.527 -0.003 0.000 0.348 218 F C 0.057 175.829 175.800 -0.046 0.000 1.102 218 F CA -0.510 57.466 58.000 -0.040 0.000 1.196 218 F CB 0.484 39.470 39.000 -0.023 0.000 1.144 218 F HN 0.360 nan 8.300 nan 0.000 0.541 219 I N 5.863 126.060 120.570 -0.622 0.000 2.301 219 I HA 0.135 4.302 4.170 -0.005 0.000 0.292 219 I C 0.050 175.887 176.117 -0.466 0.000 1.046 219 I CA -0.376 60.666 61.300 -0.431 0.000 1.282 219 I CB 0.604 38.362 38.000 -0.402 0.000 1.409 219 I HN 0.523 nan 8.210 nan 0.000 0.484 220 T N 5.859 120.361 114.554 -0.086 0.000 2.907 220 T HA 0.361 4.708 4.350 -0.005 0.000 0.298 220 T C -0.037 174.665 174.700 0.003 0.000 1.017 220 T CA -0.283 61.869 62.100 0.087 0.000 1.118 220 T CB 1.990 70.941 68.868 0.137 0.000 0.948 220 T HN 0.399 nan 8.240 nan 0.000 0.531 235 Y N -0.253 120.048 120.300 0.001 0.000 2.654 235 Y HA 0.910 5.459 4.550 -0.003 0.000 0.327 235 Y C 0.568 176.468 175.900 -0.001 0.000 1.122 235 Y CA -1.795 56.307 58.100 0.005 0.000 1.227 235 Y CB 0.220 38.683 38.460 0.006 0.000 1.370 235 Y HN 0.841 nan 8.280 nan 0.000 0.528 236 A N 0.592 123.549 122.820 0.227 0.000 2.261 236 A HA 0.777 5.094 4.320 -0.005 0.000 0.323 236 A C -0.426 177.189 177.584 0.052 0.000 1.107 236 A CA -0.941 51.157 52.037 0.102 0.000 0.883 236 A CB 0.874 19.912 19.000 0.062 0.000 1.251 236 A HN 0.612 nan 8.150 nan 0.000 0.502 237 K N 0.276 120.678 120.400 0.003 0.000 2.313 237 K HA 0.374 4.691 4.320 -0.005 0.000 0.235 237 K C -0.767 175.813 176.600 -0.035 0.000 1.035 237 K CA -0.579 55.694 56.287 -0.022 0.000 0.868 237 K CB 0.958 33.442 32.500 -0.027 0.000 1.232 237 K HN 0.754 nan 8.250 nan 0.000 0.459 238 E N 1.769 121.951 120.200 -0.031 0.000 2.166 238 E HA 0.034 4.381 4.350 -0.005 0.000 0.279 238 E C 0.836 177.417 176.600 -0.032 0.000 1.095 238 E CA -0.094 56.294 56.400 -0.020 0.000 0.888 238 E CB 0.499 30.192 29.700 -0.011 0.000 1.041 238 E HN 0.237 nan 8.360 nan 0.000 0.414 239 M N 1.701 121.280 119.600 -0.036 0.000 2.349 239 M HA 0.060 4.537 4.480 -0.005 0.000 0.266 239 M C 1.056 177.372 176.300 0.026 0.000 1.076 239 M CA 0.870 56.122 55.300 -0.080 0.000 1.126 239 M CB -1.009 31.490 32.600 -0.169 0.000 1.392 239 M HN 0.743 nan 8.290 nan 0.000 0.440 240 G N 0.565 109.402 108.800 0.061 0.000 2.655 240 G HA2 -0.202 3.755 3.960 -0.005 0.000 0.680 240 G HA3 -0.202 3.755 3.960 -0.005 0.000 0.680 240 G C 0.155 175.117 174.900 0.104 0.000 1.302 240 G CA 0.056 45.198 45.100 0.069 0.000 0.872 240 G HN 0.288 nan 8.290 nan 0.000 0.540 241 E N -0.371 119.874 120.200 0.074 0.000 2.112 241 E HA 0.005 4.352 4.350 -0.005 0.000 0.190 241 E C 2.137 178.779 176.600 0.070 0.000 0.979 241 E CA 1.984 58.421 56.400 0.063 0.000 0.814 241 E CB -0.120 29.602 29.700 0.037 0.000 0.762 241 E HN 0.599 nan 8.360 nan 0.000 0.460 242 E N -0.466 119.784 120.200 0.083 0.000 2.038 242 E HA -0.203 4.144 4.350 -0.005 0.000 0.195 242 E C 1.742 178.406 176.600 0.106 0.000 1.000 242 E CA 1.605 58.054 56.400 0.082 0.000 0.803 242 E CB -0.561 29.192 29.700 0.088 0.000 0.750 242 E HN 0.390 nan 8.360 nan 0.000 0.448 243 F N 0.829 120.788 119.950 0.014 0.000 2.234 243 F HA -0.014 4.510 4.527 -0.005 0.000 0.299 243 F C 2.364 178.175 175.800 0.019 0.000 1.087 243 F CA 1.367 59.378 58.000 0.019 0.000 1.340 243 F CB -0.045 38.970 39.000 0.024 0.000 1.031 243 F HN -0.072 nan 8.300 nan 0.000 0.500 244 R N 0.564 121.129 120.500 0.107 0.000 2.096 244 R HA -0.150 4.187 4.340 -0.005 0.000 0.235 244 R C 2.254 178.513 176.300 -0.067 0.000 1.127 244 R CA 1.438 57.555 56.100 0.029 0.000 0.968 244 R CB -0.151 30.194 30.300 0.074 0.000 0.861 244 R HN 0.272 nan 8.270 nan 0.000 0.440 245 K N 0.266 120.633 120.400 -0.056 0.000 2.026 245 K HA -0.144 4.172 4.320 -0.005 0.000 0.208 245 K C 2.077 178.607 176.600 -0.118 0.000 1.048 245 K CA 1.501 57.748 56.287 -0.067 0.000 0.929 245 K CB 0.013 32.490 32.500 -0.038 0.000 0.713 245 K HN 0.136 nan 8.250 nan 0.000 0.439 246 K N 0.699 120.990 120.400 -0.182 0.000 2.148 246 K HA -0.171 4.146 4.320 -0.005 0.000 0.204 246 K C 2.272 178.683 176.600 -0.316 0.000 1.050 246 K CA 1.028 57.177 56.287 -0.230 0.000 0.942 246 K CB 0.024 32.377 32.500 -0.245 0.000 0.724 246 K HN 0.204 nan 8.250 nan 0.000 0.446 247 Q N 0.709 120.229 119.800 -0.465 0.000 2.016 247 Q HA -0.142 4.194 4.340 -0.005 0.000 0.200 247 Q C 2.101 178.006 176.000 -0.158 0.000 0.978 247 Q CA 1.520 57.093 55.803 -0.384 0.000 0.833 247 Q CB -0.123 28.380 28.738 -0.392 0.000 0.895 247 Q HN 0.309 nan 8.270 nan 0.000 0.427 248 A N 0.610 123.367 122.820 -0.104 0.000 1.940 248 A HA -0.261 4.056 4.320 -0.005 0.000 0.219 248 A C 1.843 179.397 177.584 -0.050 0.000 1.176 248 A CA 1.886 53.898 52.037 -0.041 0.000 0.631 248 A CB -0.678 18.299 19.000 -0.039 0.000 0.814 248 A HN 0.564 nan 8.150 nan 0.000 0.446 249 E N 0.202 120.355 120.200 -0.077 0.000 2.031 249 E HA -0.062 4.285 4.350 -0.005 0.000 0.193 249 E C 2.019 178.578 176.600 -0.068 0.000 0.994 249 E CA 1.713 58.073 56.400 -0.067 0.000 0.800 249 E CB -0.466 29.191 29.700 -0.072 0.000 0.752 249 E HN 0.457 nan 8.360 nan 0.000 0.447 250 A N 0.007 122.772 122.820 -0.092 0.000 1.969 250 A HA -0.076 4.241 4.320 -0.005 0.000 0.218 250 A C 2.471 180.000 177.584 -0.092 0.000 1.169 250 A CA 1.373 53.354 52.037 -0.093 0.000 0.635 250 A CB -0.570 18.360 19.000 -0.117 0.000 0.810 250 A HN 0.227 nan 8.150 nan 0.000 0.445 251 V N -0.486 119.380 119.914 -0.081 0.000 2.548 251 V HA -0.180 3.937 4.120 -0.005 0.000 0.249 251 V C 2.426 178.508 176.094 -0.020 0.000 1.055 251 V CA 1.735 64.001 62.300 -0.057 0.000 1.065 251 V CB -0.475 31.375 31.823 0.046 0.000 0.681 251 V HN 0.574 nan 8.190 nan 0.000 0.462 252 L N 0.293 121.506 121.223 -0.016 0.000 2.131 252 L HA -0.171 4.165 4.340 -0.005 0.000 0.210 252 L C 2.371 179.229 176.870 -0.020 0.000 1.092 252 L CA 2.033 56.867 54.840 -0.010 0.000 0.759 252 L CB -0.645 41.402 42.059 -0.020 0.000 0.903 252 L HN 0.239 nan 8.230 nan 0.000 0.435 253 K N -0.978 119.402 120.400 -0.033 0.000 2.097 253 K HA -0.173 4.144 4.320 -0.005 0.000 0.206 253 K C 1.883 178.462 176.600 -0.035 0.000 1.049 253 K CA 1.413 57.680 56.287 -0.033 0.000 0.933 253 K CB 0.088 32.566 32.500 -0.038 0.000 0.717 253 K HN 0.299 nan 8.250 nan 0.000 0.442 254 E N 0.398 120.570 120.200 -0.046 0.000 2.122 254 E HA -0.117 4.230 4.350 -0.005 0.000 0.190 254 E C 1.906 178.488 176.600 -0.031 0.000 0.977 254 E CA 0.457 56.826 56.400 -0.052 0.000 0.820 254 E CB -0.136 29.510 29.700 -0.090 0.000 0.770 254 E HN 0.196 nan 8.360 nan 0.000 0.462 255 L N 1.365 122.586 121.223 -0.004 0.000 2.141 255 L HA -0.122 4.215 4.340 -0.005 0.000 0.209 255 L C 2.356 179.230 176.870 0.007 0.000 1.094 255 L CA 1.143 56.002 54.840 0.032 0.000 0.763 255 L CB -0.459 41.648 42.059 0.080 0.000 0.908 255 L HN 0.041 nan 8.230 nan 0.000 0.437 256 V N -3.651 116.260 119.914 -0.005 0.000 2.759 256 V HA -0.151 3.966 4.120 -0.005 0.000 0.256 256 V C 1.994 178.081 176.094 -0.010 0.000 1.080 256 V CA 1.547 63.841 62.300 -0.010 0.000 1.101 256 V CB -0.960 30.856 31.823 -0.013 0.000 0.698 256 V HN 0.467 nan 8.190 nan 0.000 0.477 257 K N 0.274 120.664 120.400 -0.016 0.000 2.367 257 K HA 0.205 4.522 4.320 -0.005 0.000 0.194 257 K C 0.568 177.150 176.600 -0.029 0.000 1.027 257 K CA 0.130 56.405 56.287 -0.019 0.000 1.075 257 K CB 0.282 32.767 32.500 -0.025 0.000 0.845 257 K HN 0.448 nan 8.250 nan 0.000 0.529 258 T N 1.925 116.459 114.554 -0.034 0.000 2.884 258 T HA 0.048 4.395 4.350 -0.005 0.000 0.298 258 T C 0.506 175.154 174.700 -0.087 0.000 0.998 258 T CA -0.132 61.932 62.100 -0.059 0.000 1.124 258 T CB 1.167 70.016 68.868 -0.031 0.000 0.931 258 T HN 0.067 nan 8.240 nan 0.000 0.531 259 D N 1.207 121.505 120.400 -0.171 0.000 2.269 259 D HA 0.091 4.728 4.640 -0.005 0.000 0.220 259 D C 0.428 176.449 176.300 -0.465 0.000 0.962 259 D CA 0.727 54.538 54.000 -0.314 0.000 0.884 259 D CB 0.498 41.052 40.800 -0.411 0.000 1.023 259 D HN 0.317 nan 8.370 nan 0.000 0.484 260 I N 1.269 121.604 120.570 -0.393 0.000 2.418 260 I HA 0.418 4.584 4.170 -0.005 0.000 0.287 260 I C -0.350 175.711 176.117 -0.093 0.000 1.008 260 I CA -1.077 60.062 61.300 -0.268 0.000 1.104 260 I CB 1.301 39.156 38.000 -0.241 0.000 1.264 260 I HN -0.233 nan 8.210 nan 0.000 0.438 261 A N 8.100 130.906 122.820 -0.024 0.000 2.258 261 A HA 0.754 5.071 4.320 -0.005 0.000 0.316 261 A C -0.383 177.256 177.584 0.092 0.000 1.279 261 A CA -0.487 51.606 52.037 0.092 0.000 0.876 261 A CB 0.616 19.678 19.000 0.103 0.000 1.170 261 A HN 0.534 nan 8.150 nan 0.000 0.520 262 I N 3.482 124.143 120.570 0.151 0.000 2.330 262 I HA 0.318 4.485 4.170 -0.005 0.000 0.289 262 I C 0.392 176.623 176.117 0.190 0.000 1.001 262 I CA -0.053 61.322 61.300 0.125 0.000 1.193 262 I CB 1.070 39.131 38.000 0.102 0.000 1.345 262 I HN 0.682 nan 8.210 nan 0.000 0.461 263 T N 1.122 115.740 114.554 0.106 0.000 2.770 263 T HA 0.458 4.804 4.350 -0.005 0.000 0.283 263 T C 0.573 175.320 174.700 0.080 0.000 0.988 263 T CA -0.472 61.685 62.100 0.095 0.000 0.957 263 T CB 1.435 70.261 68.868 -0.069 0.000 0.930 263 T HN 0.744 nan 8.240 nan 0.000 0.443 264 T N -0.416 114.205 114.554 0.111 0.000 3.111 264 T HA 0.520 4.867 4.350 -0.005 0.000 0.284 264 T C 0.732 175.484 174.700 0.086 0.000 0.983 264 T CA -0.009 62.145 62.100 0.090 0.000 0.900 264 T CB -0.010 68.916 68.868 0.096 0.000 1.132 264 T HN 0.964 nan 8.240 nan 0.000 0.531 265 A N 1.960 124.836 122.820 0.092 0.000 2.409 265 A HA 0.723 5.040 4.320 -0.005 0.000 0.262 265 A C -0.224 177.398 177.584 0.063 0.000 1.113 265 A CA -0.385 51.706 52.037 0.090 0.000 0.790 265 A CB 0.058 19.123 19.000 0.109 0.000 1.046 265 A HN 0.628 nan 8.150 nan 0.000 0.496 266 L N 2.067 123.327 121.223 0.063 0.000 2.333 266 L HA 0.659 4.996 4.340 -0.005 0.000 0.263 266 L C -0.746 176.145 176.870 0.035 0.000 1.014 266 L CA -0.591 54.275 54.840 0.044 0.000 0.820 266 L CB 2.164 44.250 42.059 0.045 0.000 1.352 266 L HN 0.579 nan 8.230 nan 0.000 0.421 267 I N 2.497 123.070 120.570 0.005 0.000 2.468 267 I HA 0.304 4.471 4.170 -0.005 0.000 0.285 267 I C -2.283 173.789 176.117 -0.074 0.000 1.039 267 I CA -1.800 59.481 61.300 -0.031 0.000 1.074 267 I CB 2.438 40.423 38.000 -0.025 0.000 1.228 267 I HN 0.302 nan 8.210 nan 0.000 0.436 268 P HA 0.045 nan 4.420 nan 0.000 0.264 268 P C 0.811 178.033 177.300 -0.130 0.000 1.193 268 P CA 0.598 63.592 63.100 -0.177 0.000 0.763 268 P CB 0.662 32.129 31.700 -0.389 0.000 0.810 269 G N 1.557 110.311 108.800 -0.077 0.000 2.153 269 G HA2 -0.214 3.743 3.960 -0.005 0.000 0.252 269 G HA3 -0.214 3.743 3.960 -0.005 0.000 0.252 269 G C 0.046 174.922 174.900 -0.040 0.000 0.994 269 G CA 0.175 45.244 45.100 -0.052 0.000 0.698 269 G HN 0.605 nan 8.290 nan 0.000 0.521 270 K N -0.398 119.980 120.400 -0.038 0.000 2.482 270 K HA 0.538 4.855 4.320 -0.005 0.000 0.257 270 K C -2.696 173.894 176.600 -0.016 0.000 0.969 270 K CA -1.912 54.359 56.287 -0.026 0.000 0.842 270 K CB 1.636 34.118 32.500 -0.031 0.000 1.359 270 K HN -0.043 nan 8.250 nan 0.000 0.441 271 P HA 0.081 nan 4.420 nan 0.000 0.269 271 P C -0.789 176.509 177.300 -0.003 0.000 1.215 271 P CA -0.214 62.882 63.100 -0.006 0.000 0.780 271 P CB 0.360 32.057 31.700 -0.005 0.000 0.898 272 A N 4.175 126.996 122.820 0.000 0.000 2.498 272 A HA 0.337 4.653 4.320 -0.005 0.000 0.239 272 A C -1.908 175.680 177.584 0.006 0.000 1.068 272 A CA -0.886 51.154 52.037 0.006 0.000 0.766 272 A CB -1.117 17.886 19.000 0.006 0.000 1.003 272 A HN 0.428 nan 8.150 nan 0.000 0.497 273 P HA 0.193 nan 4.420 nan 0.000 0.271 273 P C -0.529 176.775 177.300 0.007 0.000 1.216 273 P CA -0.117 62.997 63.100 0.023 0.000 0.776 273 P CB 0.694 32.423 31.700 0.049 0.000 0.881 274 V N 4.642 124.556 119.914 0.001 0.000 2.439 274 V HA -0.021 4.096 4.120 -0.005 0.000 0.271 274 V C 1.387 177.461 176.094 -0.033 0.000 1.040 274 V CA 0.344 62.629 62.300 -0.027 0.000 1.002 274 V CB 0.327 32.136 31.823 -0.023 0.000 1.000 274 V HN 0.457 nan 8.190 nan 0.000 0.477 275 L N 5.701 126.866 121.223 -0.098 0.000 2.577 275 L HA 0.461 4.797 4.340 -0.005 0.000 0.225 275 L C 0.467 177.172 176.870 -0.275 0.000 1.053 275 L CA 0.999 55.750 54.840 -0.149 0.000 0.866 275 L CB 0.239 42.172 42.059 -0.210 0.000 1.132 275 L HN 0.461 nan 8.230 nan 0.000 0.486 276 I N 0.179 120.569 120.570 -0.301 0.000 2.448 276 I HA 0.238 4.405 4.170 -0.005 0.000 0.281 276 I C 0.164 176.194 176.117 -0.146 0.000 1.027 276 I CA -0.439 60.708 61.300 -0.256 0.000 1.111 276 I CB 1.496 39.292 38.000 -0.339 0.000 1.236 276 I HN 0.055 nan 8.210 nan 0.000 0.452 277 T N 0.073 114.566 114.554 -0.102 0.000 2.788 277 T HA 0.150 4.497 4.350 -0.005 0.000 0.287 277 T C 1.022 175.679 174.700 -0.071 0.000 1.007 277 T CA -0.395 61.662 62.100 -0.072 0.000 1.005 277 T CB 1.726 70.560 68.868 -0.057 0.000 1.012 277 T HN 0.707 nan 8.240 nan 0.000 0.530 278 E N -0.092 120.075 120.200 -0.054 0.000 2.153 278 E HA -0.213 4.134 4.350 -0.005 0.000 0.194 278 E C 1.989 178.513 176.600 -0.127 0.000 0.988 278 E CA 1.255 57.623 56.400 -0.055 0.000 0.811 278 E CB -0.076 29.620 29.700 -0.007 0.000 0.746 278 E HN 0.853 nan 8.360 nan 0.000 0.466 279 E N -0.043 120.095 120.200 -0.104 0.000 2.110 279 E HA -0.208 4.139 4.350 -0.005 0.000 0.193 279 E C 2.010 178.540 176.600 -0.115 0.000 0.988 279 E CA 1.124 57.453 56.400 -0.117 0.000 0.804 279 E CB -0.014 29.641 29.700 -0.076 0.000 0.745 279 E HN 0.386 nan 8.360 nan 0.000 0.458 280 M N 0.397 119.941 119.600 -0.093 0.000 2.254 280 M HA -0.115 4.362 4.480 -0.005 0.000 0.265 280 M C 2.475 178.725 176.300 -0.082 0.000 1.066 280 M CA 1.053 56.306 55.300 -0.078 0.000 1.123 280 M CB 0.001 32.559 32.600 -0.069 0.000 1.388 280 M HN 0.184 nan 8.290 nan 0.000 0.425 281 V N -2.676 117.180 119.914 -0.096 0.000 2.667 281 V HA -0.122 3.994 4.120 -0.005 0.000 0.252 281 V C 1.880 177.912 176.094 -0.103 0.000 1.065 281 V CA 1.971 64.228 62.300 -0.071 0.000 1.083 281 V CB -1.215 30.595 31.823 -0.023 0.000 0.692 281 V HN 0.335 nan 8.190 nan 0.000 0.468 282 T N 0.712 115.130 114.554 -0.227 0.000 2.737 282 T HA -0.167 4.180 4.350 -0.005 0.000 0.269 282 T C 1.713 176.347 174.700 -0.110 0.000 1.040 282 T CA 2.221 64.161 62.100 -0.267 0.000 1.142 282 T CB -0.324 68.350 68.868 -0.325 0.000 0.861 282 T HN 0.615 nan 8.240 nan 0.000 0.456 283 K N 0.029 120.379 120.400 -0.082 0.000 2.444 283 K HA 0.230 4.547 4.320 -0.005 0.000 0.193 283 K C 0.501 177.086 176.600 -0.025 0.000 1.024 283 K CA 0.082 56.341 56.287 -0.046 0.000 1.077 283 K CB 0.071 32.545 32.500 -0.043 0.000 0.833 283 K HN 0.406 nan 8.250 nan 0.000 0.517 284 M N 1.236 120.823 119.600 -0.021 0.000 2.255 284 M HA 0.118 4.594 4.480 -0.005 0.000 0.336 284 M C 0.044 176.350 176.300 0.010 0.000 1.135 284 M CA -0.088 55.209 55.300 -0.004 0.000 1.145 284 M CB 0.735 33.332 32.600 -0.004 0.000 1.473 284 M HN -0.186 nan 8.290 nan 0.000 0.462 285 K N 1.839 122.249 120.400 0.017 0.000 2.355 285 K HA 0.172 4.489 4.320 -0.005 0.000 0.270 285 K C -2.371 174.257 176.600 0.047 0.000 1.003 285 K CA -1.173 55.133 56.287 0.031 0.000 0.957 285 K CB -0.218 32.305 32.500 0.038 0.000 0.939 285 K HN 0.246 nan 8.250 nan 0.000 0.482 286 P HA -0.009 nan 4.420 nan 0.000 0.268 286 P C 0.472 177.820 177.300 0.080 0.000 1.205 286 P CA 0.528 63.661 63.100 0.055 0.000 0.771 286 P CB 0.722 32.446 31.700 0.040 0.000 0.858 287 G N 1.292 110.147 108.800 0.091 0.000 2.176 287 G HA2 -0.239 3.718 3.960 -0.005 0.000 0.253 287 G HA3 -0.239 3.718 3.960 -0.005 0.000 0.253 287 G C 0.470 175.507 174.900 0.229 0.000 0.979 287 G CA 0.025 45.213 45.100 0.146 0.000 0.641 287 G HN 0.584 nan 8.290 nan 0.000 0.530 288 S N -0.773 115.006 115.700 0.131 0.000 2.593 288 S HA 0.553 5.020 4.470 -0.005 0.000 0.269 288 S C 0.388 174.995 174.600 0.011 0.000 1.334 288 S CA 0.172 58.397 58.200 0.040 0.000 1.015 288 S CB 1.936 65.136 63.200 0.001 0.000 0.912 288 S HN 0.857 nan 8.310 nan 0.000 0.541 289 V N 2.917 122.783 119.914 -0.081 0.000 2.588 289 V HA 0.482 4.599 4.120 -0.005 0.000 0.304 289 V C -0.508 175.554 176.094 -0.054 0.000 1.042 289 V CA -0.559 61.714 62.300 -0.046 0.000 0.877 289 V CB 1.511 33.313 31.823 -0.036 0.000 0.996 289 V HN 0.709 nan 8.190 nan 0.000 0.425 290 I N 5.206 125.757 120.570 -0.032 0.000 2.378 290 I HA 0.447 4.613 4.170 -0.005 0.000 0.291 290 I C -0.684 175.417 176.117 -0.027 0.000 0.992 290 I CA -0.482 60.797 61.300 -0.035 0.000 1.154 290 I CB 1.668 39.636 38.000 -0.054 0.000 1.315 290 I HN 0.354 nan 8.210 nan 0.000 0.448 291 I N 5.203 125.767 120.570 -0.010 0.000 2.330 291 I HA 0.176 4.343 4.170 -0.005 0.000 0.286 291 I C -0.239 175.876 176.117 -0.004 0.000 1.025 291 I CA -0.174 61.125 61.300 -0.001 0.000 1.197 291 I CB 0.970 38.988 38.000 0.030 0.000 1.358 291 I HN 0.517 nan 8.210 nan 0.000 0.467 292 D N 7.213 127.599 120.400 -0.024 0.000 2.468 292 D HA 0.197 4.834 4.640 -0.005 0.000 0.218 292 D C 1.106 177.406 176.300 0.000 0.000 1.155 292 D CA -0.179 53.807 54.000 -0.023 0.000 0.924 292 D CB 0.817 41.591 40.800 -0.044 0.000 1.029 292 D HN 0.439 nan 8.370 nan 0.000 0.515 293 L N 1.862 123.099 121.223 0.023 0.000 2.465 293 L HA -0.000 4.337 4.340 -0.005 0.000 0.224 293 L C 1.814 178.705 176.870 0.035 0.000 1.145 293 L CA 0.432 55.296 54.840 0.039 0.000 0.834 293 L CB -0.009 42.083 42.059 0.055 0.000 0.944 293 L HN 0.325 nan 8.230 nan 0.000 0.451 294 A N -0.957 121.877 122.820 0.023 0.000 2.415 294 A HA 0.093 4.410 4.320 -0.005 0.000 0.248 294 A C 1.940 179.529 177.584 0.008 0.000 1.299 294 A CA 0.055 52.104 52.037 0.020 0.000 0.899 294 A CB -0.082 18.929 19.000 0.018 0.000 0.997 294 A HN 0.129 nan 8.150 nan 0.000 0.506 295 V N 0.098 120.014 119.914 0.003 0.000 2.407 295 V HA -0.248 3.869 4.120 -0.005 0.000 0.248 295 V C 2.098 178.191 176.094 -0.002 0.000 1.055 295 V CA 2.696 64.992 62.300 -0.006 0.000 1.049 295 V CB -0.361 31.455 31.823 -0.013 0.000 0.662 295 V HN 0.747 nan 8.190 nan 0.000 0.455 296 E N 0.181 120.384 120.200 0.005 0.000 2.204 296 E HA -0.061 4.285 4.350 -0.005 0.000 0.194 296 E C 1.850 178.451 176.600 0.001 0.000 0.989 296 E CA 1.073 57.475 56.400 0.002 0.000 0.824 296 E CB -0.256 29.447 29.700 0.005 0.000 0.756 296 E HN 0.656 nan 8.360 nan 0.000 0.477 297 A N -0.092 122.731 122.820 0.005 0.000 2.370 297 A HA 0.379 4.696 4.320 -0.005 0.000 0.238 297 A C 1.456 179.040 177.584 -0.001 0.000 1.289 297 A CA 0.677 52.716 52.037 0.004 0.000 0.885 297 A CB -0.158 18.848 19.000 0.011 0.000 0.961 297 A HN 0.321 nan 8.150 nan 0.000 0.499 298 G N -2.082 106.715 108.800 -0.005 0.000 2.259 298 G HA2 0.286 4.243 3.960 -0.005 0.000 0.217 298 G HA3 0.286 4.243 3.960 -0.005 0.000 0.217 298 G C 1.270 176.162 174.900 -0.013 0.000 1.001 298 G CA 0.343 45.438 45.100 -0.008 0.000 0.627 298 G HN 2.458 nan 8.290 nan 0.000 0.501 299 G N -0.662 108.131 108.800 -0.013 0.000 2.719 299 G HA2 0.046 4.003 3.960 -0.005 0.000 0.686 299 G HA3 0.046 4.003 3.960 -0.005 0.000 0.686 299 G C 0.096 174.978 174.900 -0.030 0.000 1.201 299 G CA 0.411 45.498 45.100 -0.022 0.000 0.768 299 G HN 1.033 nan 8.290 nan 0.000 0.629 300 N N -0.914 117.759 118.700 -0.045 0.000 2.463 300 N HA 0.204 4.941 4.740 -0.005 0.000 0.181 300 N C 0.566 176.009 175.510 -0.112 0.000 1.078 300 N CA 0.831 53.837 53.050 -0.073 0.000 0.902 300 N CB 0.601 39.033 38.487 -0.091 0.000 0.970 300 N HN 0.667 nan 8.380 nan 0.000 0.451 301 C N 0.736 119.980 119.300 -0.094 0.000 2.364 301 C HA 0.393 4.849 4.460 -0.005 0.000 0.324 301 C C -1.670 173.286 174.990 -0.057 0.000 1.234 301 C CA -2.007 56.956 59.018 -0.093 0.000 1.417 301 C CB 1.147 28.825 27.740 -0.104 0.000 2.101 301 C HN 0.196 nan 8.230 nan 0.000 0.466 302 P HA -0.029 nan 4.420 nan 0.000 0.222 302 P C 1.145 178.433 177.300 -0.021 0.000 1.147 302 P CA 1.206 64.289 63.100 -0.029 0.000 0.790 302 P CB 0.084 31.770 31.700 -0.023 0.000 0.780 303 L N -1.154 120.057 121.223 -0.020 0.000 2.492 303 L HA 0.034 4.371 4.340 -0.005 0.000 0.223 303 L C 1.141 177.998 176.870 -0.023 0.000 1.132 303 L CA 0.079 54.912 54.840 -0.012 0.000 0.850 303 L CB -0.587 41.476 42.059 0.006 0.000 0.966 303 L HN 0.020 nan 8.230 nan 0.000 0.454 304 S N -0.017 115.664 115.700 -0.032 0.000 2.580 304 S HA 0.303 4.770 4.470 -0.005 0.000 0.274 304 S C -0.202 174.379 174.600 -0.032 0.000 1.329 304 S CA -0.558 57.618 58.200 -0.039 0.000 1.036 304 S CB 1.336 64.509 63.200 -0.046 0.000 0.919 304 S HN 0.182 nan 8.310 nan 0.000 0.515 305 E N 1.686 121.864 120.200 -0.036 0.000 2.275 305 E HA 0.363 4.709 4.350 -0.005 0.000 0.270 305 E C -2.935 173.648 176.600 -0.027 0.000 0.882 305 E CA -2.508 53.875 56.400 -0.027 0.000 0.758 305 E CB 1.890 31.576 29.700 -0.023 0.000 1.195 305 E HN 0.408 nan 8.360 nan 0.000 0.419 306 P HA -0.011 nan 4.420 nan 0.000 0.261 306 P C 0.590 177.890 177.300 0.001 0.000 1.183 306 P CA 0.919 64.015 63.100 -0.008 0.000 0.761 306 P CB 0.353 32.051 31.700 -0.004 0.000 0.785 307 G N 1.867 110.677 108.800 0.015 0.000 2.143 307 G HA2 -0.256 3.701 3.960 -0.005 0.000 0.248 307 G HA3 -0.256 3.701 3.960 -0.005 0.000 0.248 307 G C -0.028 174.893 174.900 0.035 0.000 0.991 307 G CA -0.042 45.087 45.100 0.049 0.000 0.689 307 G HN 0.553 nan 8.290 nan 0.000 0.522 308 K N -0.831 119.556 120.400 -0.021 0.000 2.435 308 K HA 0.704 5.021 4.320 -0.005 0.000 0.251 308 K C -0.469 176.072 176.600 -0.098 0.000 0.954 308 K CA -1.047 55.219 56.287 -0.034 0.000 0.820 308 K CB 2.041 34.527 32.500 -0.023 0.000 1.292 308 K HN 0.099 nan 8.250 nan 0.000 0.436 309 I N 2.331 122.859 120.570 -0.069 0.000 2.330 309 I HA 0.218 4.385 4.170 -0.005 0.000 0.289 309 I C -0.574 175.521 176.117 -0.037 0.000 1.001 309 I CA -0.973 60.283 61.300 -0.073 0.000 1.193 309 I CB 1.538 39.516 38.000 -0.037 0.000 1.345 309 I HN 0.127 nan 8.210 nan 0.000 0.461 310 V N 7.463 127.353 119.914 -0.040 0.000 2.427 310 V HA 0.351 4.468 4.120 -0.005 0.000 0.286 310 V C 0.038 176.118 176.094 -0.023 0.000 1.034 310 V CA -0.626 61.656 62.300 -0.030 0.000 0.893 310 V CB 1.966 33.770 31.823 -0.031 0.000 0.982 310 V HN 0.374 nan 8.190 nan 0.000 0.452 311 V N 5.363 125.262 119.914 -0.025 0.000 2.357 311 V HA 0.585 4.702 4.120 -0.005 0.000 0.284 311 V C -0.142 175.919 176.094 -0.056 0.000 1.018 311 V CA -0.619 61.666 62.300 -0.024 0.000 0.841 311 V CB 1.347 33.160 31.823 -0.016 0.000 0.991 311 V HN 0.879 nan 8.190 nan 0.000 0.437 312 K N 2.603 122.967 120.400 -0.059 0.000 2.543 312 K HA 0.456 4.772 4.320 -0.005 0.000 0.255 312 K C -0.330 176.212 176.600 -0.097 0.000 0.934 312 K CA -0.721 55.462 56.287 -0.174 0.000 0.810 312 K CB 0.986 33.370 32.500 -0.192 0.000 1.315 312 K HN 0.838 nan 8.250 nan 0.000 0.433 313 H N 1.028 120.094 119.070 -0.007 0.000 2.862 313 H HA -0.191 4.362 4.556 -0.005 0.000 0.290 313 H C 0.643 175.971 175.328 -0.001 0.000 1.211 313 H CA 1.388 57.433 56.048 -0.005 0.000 1.140 313 H CB -1.428 28.328 29.762 -0.010 0.000 1.341 313 H HN 1.134 nan 8.280 nan 0.000 0.392 314 G N -1.210 107.624 108.800 0.057 0.000 2.162 314 G HA2 -0.282 3.675 3.960 -0.005 0.000 0.260 314 G HA3 -0.282 3.675 3.960 -0.005 0.000 0.260 314 G C 0.194 175.126 174.900 0.054 0.000 0.976 314 G CA 0.328 45.457 45.100 0.048 0.000 0.655 314 G HN 0.518 nan 8.290 nan 0.000 0.533 315 V N 0.623 120.570 119.914 0.055 0.000 2.495 315 V HA 0.458 4.574 4.120 -0.005 0.000 0.298 315 V C 0.400 176.512 176.094 0.031 0.000 1.031 315 V CA -1.089 61.240 62.300 0.048 0.000 0.871 315 V CB 1.856 33.710 31.823 0.051 0.000 0.988 315 V HN 0.262 nan 8.190 nan 0.000 0.432 316 K N 4.436 124.854 120.400 0.031 0.000 2.312 316 K HA 0.515 4.832 4.320 -0.005 0.000 0.287 316 K C -1.049 175.551 176.600 -0.001 0.000 1.062 316 K CA -0.263 56.036 56.287 0.019 0.000 0.934 316 K CB 0.908 33.432 32.500 0.039 0.000 1.027 316 K HN 0.463 nan 8.250 nan 0.000 0.478 317 I N 3.639 124.199 120.570 -0.017 0.000 2.359 317 I HA 0.115 4.282 4.170 -0.005 0.000 0.284 317 I C -0.440 175.638 176.117 -0.066 0.000 1.018 317 I CA -0.667 60.611 61.300 -0.036 0.000 1.173 317 I CB 1.440 39.420 38.000 -0.033 0.000 1.326 317 I HN 0.166 nan 8.210 nan 0.000 0.462 318 V N 5.050 124.913 119.914 -0.085 0.000 2.407 318 V HA 0.679 4.796 4.120 -0.005 0.000 0.278 318 V C 0.847 176.830 176.094 -0.184 0.000 1.037 318 V CA -0.365 61.831 62.300 -0.174 0.000 0.900 318 V CB 1.323 33.053 31.823 -0.154 0.000 0.983 318 V HN 0.905 nan 8.190 nan 0.000 0.459 319 G N 2.958 111.607 108.800 -0.251 0.000 4.849 319 G HA2 0.227 4.184 3.960 -0.005 0.000 0.247 319 G HA3 0.227 4.184 3.960 -0.005 0.000 0.247 319 G C -0.116 174.715 174.900 -0.115 0.000 1.128 319 G CA -0.462 44.555 45.100 -0.139 0.000 0.864 319 G HN 0.672 nan 8.290 nan 0.000 0.567 320 H N 1.530 120.602 119.070 0.002 0.000 2.972 320 H HA 0.121 4.674 4.556 -0.005 0.000 0.343 320 H C 1.113 176.439 175.328 -0.004 0.000 1.054 320 H CA 0.798 56.844 56.048 -0.003 0.000 1.412 320 H CB 0.949 30.708 29.762 -0.006 0.000 1.385 320 H HN 0.411 nan 8.280 nan 0.000 0.600 321 T N -0.126 114.505 114.554 0.127 0.000 2.882 321 T HA 0.047 4.394 4.350 -0.005 0.000 0.287 321 T C 0.749 175.477 174.700 0.046 0.000 1.014 321 T CA -0.932 61.204 62.100 0.060 0.000 1.049 321 T CB 0.696 69.582 68.868 0.030 0.000 1.001 321 T HN 0.640 nan 8.240 nan 0.000 0.525 322 N N 0.606 119.320 118.700 0.023 0.000 2.667 322 N HA -0.156 4.581 4.740 -0.005 0.000 0.263 322 N C 0.661 176.178 175.510 0.011 0.000 1.038 322 N CA 0.683 53.736 53.050 0.005 0.000 0.749 322 N CB -1.442 37.032 38.487 -0.021 0.000 0.892 322 N HN 0.565 nan 8.380 nan 0.000 0.546 323 V N 0.868 120.804 119.914 0.035 0.000 2.407 323 V HA -0.141 3.975 4.120 -0.005 0.000 0.248 323 V C -0.458 175.654 176.094 0.029 0.000 1.055 323 V CA 2.074 64.397 62.300 0.038 0.000 1.049 323 V CB -0.897 30.965 31.823 0.065 0.000 0.662 323 V HN 0.398 nan 8.190 nan 0.000 0.455 324 P HA -0.185 nan 4.420 nan 0.000 0.216 324 P C 2.021 179.325 177.300 0.005 0.000 1.150 324 P CA 2.030 65.151 63.100 0.035 0.000 0.843 324 P CB -0.105 31.623 31.700 0.047 0.000 0.787 325 S N -1.209 114.481 115.700 -0.018 0.000 2.481 325 S HA -0.065 4.402 4.470 -0.005 0.000 0.231 325 S C 1.680 176.255 174.600 -0.042 0.000 0.996 325 S CA 0.589 58.765 58.200 -0.039 0.000 0.942 325 S CB -0.608 62.560 63.200 -0.053 0.000 0.768 325 S HN 0.061 nan 8.310 nan 0.000 0.520 326 R N 0.171 120.646 120.500 -0.040 0.000 2.316 326 R HA 0.078 4.415 4.340 -0.005 0.000 0.202 326 R C 0.196 176.485 176.300 -0.018 0.000 1.029 326 R CA 0.630 56.695 56.100 -0.057 0.000 1.018 326 R CB 0.137 30.383 30.300 -0.090 0.000 0.888 326 R HN 0.283 nan 8.270 nan 0.000 0.471 327 V N -0.259 119.659 119.914 0.006 0.000 2.727 327 V HA 0.272 4.389 4.120 -0.005 0.000 0.336 327 V C 0.934 177.026 176.094 -0.003 0.000 1.228 327 V CA -0.117 62.194 62.300 0.018 0.000 1.270 327 V CB 0.665 32.518 31.823 0.051 0.000 1.486 327 V HN 0.153 nan 8.190 nan 0.000 0.638 328 A N 1.178 123.988 122.820 -0.016 0.000 1.969 328 A HA 0.045 4.362 4.320 -0.005 0.000 0.218 328 A C 2.230 179.805 177.584 -0.016 0.000 1.169 328 A CA 1.952 53.974 52.037 -0.024 0.000 0.635 328 A CB -0.047 18.933 19.000 -0.035 0.000 0.810 328 A HN 0.826 nan 8.150 nan 0.000 0.445 329 A N -0.993 121.819 122.820 -0.014 0.000 2.119 329 A HA 0.023 4.339 4.320 -0.005 0.000 0.216 329 A C 1.615 179.193 177.584 -0.010 0.000 1.152 329 A CA 1.451 53.482 52.037 -0.010 0.000 0.708 329 A CB -0.181 18.812 19.000 -0.012 0.000 0.805 329 A HN 0.393 nan 8.150 nan 0.000 0.460 330 D N -0.478 119.912 120.400 -0.016 0.000 2.262 330 D HA 0.180 4.817 4.640 -0.005 0.000 0.212 330 D C 2.235 178.537 176.300 0.003 0.000 0.964 330 D CA 1.111 55.099 54.000 -0.020 0.000 0.875 330 D CB -0.152 40.616 40.800 -0.053 0.000 0.996 330 D HN 0.312 nan 8.370 nan 0.000 0.497 331 A N 0.540 123.367 122.820 0.011 0.000 1.902 331 A HA -0.142 4.175 4.320 -0.005 0.000 0.217 331 A C 2.363 179.989 177.584 0.071 0.000 1.181 331 A CA 1.803 53.864 52.037 0.040 0.000 0.623 331 A CB -0.512 18.502 19.000 0.024 0.000 0.818 331 A HN 0.145 nan 8.150 nan 0.000 0.443 332 S N 0.271 115.994 115.700 0.038 0.000 2.343 332 S HA -0.089 4.378 4.470 -0.005 0.000 0.219 332 S C -0.240 174.416 174.600 0.094 0.000 1.033 332 S CA 1.587 59.820 58.200 0.055 0.000 1.014 332 S CB -1.180 62.031 63.200 0.018 0.000 0.915 332 S HN 0.579 nan 8.310 nan 0.000 0.435 333 P HA -0.052 nan 4.420 nan 0.000 0.218 333 P C 1.289 178.622 177.300 0.054 0.000 1.148 333 P CA 0.982 64.117 63.100 0.058 0.000 0.822 333 P CB -0.190 31.530 31.700 0.033 0.000 0.784 334 L N -2.400 118.855 121.223 0.053 0.000 2.109 334 L HA -0.076 4.261 4.340 -0.005 0.000 0.207 334 L C 2.659 179.545 176.870 0.027 0.000 1.086 334 L CA 1.092 55.950 54.840 0.030 0.000 0.760 334 L CB -0.890 41.185 42.059 0.026 0.000 0.910 334 L HN -0.138 nan 8.230 nan 0.000 0.437 335 F N 0.730 120.642 119.950 -0.062 0.000 2.146 335 F HA -0.198 4.327 4.527 -0.004 0.000 0.298 335 F C 2.467 178.175 175.800 -0.154 0.000 1.096 335 F CA 1.255 59.196 58.000 -0.098 0.000 1.275 335 F CB -0.082 38.875 39.000 -0.072 0.000 1.008 335 F HN -0.005 nan 8.300 nan 0.000 0.480 336 A N -0.411 122.476 122.820 0.112 0.000 1.969 336 A HA -0.210 4.107 4.320 -0.005 0.000 0.218 336 A C 2.176 179.704 177.584 -0.094 0.000 1.169 336 A CA 1.784 53.831 52.037 0.017 0.000 0.635 336 A CB -0.648 18.443 19.000 0.152 0.000 0.810 336 A HN 0.416 nan 8.150 nan 0.000 0.445 337 K N -0.283 120.083 120.400 -0.056 0.000 2.167 337 K HA -0.057 4.260 4.320 -0.005 0.000 0.203 337 K C 1.741 178.264 176.600 -0.129 0.000 1.052 337 K CA 1.237 57.493 56.287 -0.053 0.000 0.956 337 K CB -0.204 32.283 32.500 -0.020 0.000 0.735 337 K HN 0.644 nan 8.250 nan 0.000 0.451 338 N N 0.307 118.872 118.700 -0.224 0.000 2.069 338 N HA -0.175 4.562 4.740 -0.005 0.000 0.191 338 N C 1.640 176.947 175.510 -0.338 0.000 1.031 338 N CA 1.234 54.105 53.050 -0.298 0.000 0.852 338 N CB -0.060 38.149 38.487 -0.463 0.000 1.018 338 N HN 0.066 nan 8.380 nan 0.000 0.423 339 L N 0.229 121.123 121.223 -0.549 0.000 2.046 339 L HA -0.146 4.191 4.340 -0.005 0.000 0.208 339 L C 2.270 178.905 176.870 -0.393 0.000 1.077 339 L CA 0.595 54.987 54.840 -0.746 0.000 0.747 339 L CB -0.351 40.705 42.059 -1.672 0.000 0.896 339 L HN 0.241 nan 8.230 nan 0.000 0.432 340 L N 0.156 121.258 121.223 -0.202 0.000 2.017 340 L HA -0.205 4.132 4.340 -0.005 0.000 0.208 340 L C 2.279 179.212 176.870 0.105 0.000 1.073 340 L CA 1.792 56.739 54.840 0.180 0.000 0.745 340 L CB -0.695 41.481 42.059 0.194 0.000 0.894 340 L HN 0.260 nan 8.230 nan 0.000 0.432 341 N N -0.970 117.751 118.700 0.034 0.000 2.223 341 N HA -0.216 4.520 4.740 -0.005 0.000 0.185 341 N C 1.750 177.311 175.510 0.084 0.000 1.016 341 N CA 1.440 54.513 53.050 0.038 0.000 0.863 341 N CB -0.463 38.028 38.487 0.006 0.000 0.983 341 N HN 0.432 nan 8.380 nan 0.000 0.429 342 F N 1.205 121.117 119.950 -0.063 0.000 2.234 342 F HA 0.093 4.616 4.527 -0.007 0.000 0.296 342 F C 2.038 177.884 175.800 0.078 0.000 1.089 342 F CA 0.489 58.469 58.000 -0.033 0.000 1.343 342 F CB -0.253 38.670 39.000 -0.128 0.000 1.040 342 F HN -0.049 nan 8.300 nan 0.000 0.498 343 L N -0.913 120.307 121.223 -0.005 0.000 2.209 343 L HA -0.028 4.308 4.340 -0.005 0.000 0.207 343 L C 2.078 178.993 176.870 0.075 0.000 1.094 343 L CA 1.339 56.186 54.840 0.012 0.000 0.790 343 L CB -0.714 41.496 42.059 0.251 0.000 0.932 343 L HN 0.032 nan 8.230 nan 0.000 0.447 344 T N 0.981 115.570 114.554 0.059 0.000 2.746 344 T HA -0.060 4.287 4.350 -0.005 0.000 0.267 344 T C -0.771 173.892 174.700 -0.061 0.000 1.039 344 T CA 1.643 63.767 62.100 0.039 0.000 1.142 344 T CB -1.006 67.885 68.868 0.038 0.000 0.866 344 T HN 0.337 nan 8.240 nan 0.000 0.444 345 P HA 0.017 nan 4.420 nan 0.000 0.239 345 P C 0.132 177.100 177.300 -0.553 0.000 1.184 345 P CA 1.016 63.882 63.100 -0.390 0.000 0.760 345 P CB -0.172 31.217 31.700 -0.518 0.000 0.884 346 H N -3.040 115.977 119.070 -0.088 0.000 2.893 346 H HA 0.196 4.749 4.556 -0.004 0.000 0.270 346 H C 0.038 175.346 175.328 -0.032 0.000 1.095 346 H CA -0.315 55.684 56.048 -0.082 0.000 1.186 346 H CB 0.408 30.076 29.762 -0.156 0.000 1.562 346 H HN -0.154 nan 8.280 nan 0.000 0.536 347 V N 1.970 121.926 119.914 0.070 0.000 2.427 347 V HA -0.010 4.107 4.120 -0.005 0.000 0.268 347 V C 0.145 176.239 176.094 -0.001 0.000 1.046 347 V CA -0.309 62.025 62.300 0.057 0.000 0.970 347 V CB 0.863 32.749 31.823 0.105 0.000 1.001 347 V HN 0.322 nan 8.190 nan 0.000 0.476 348 D N 4.974 125.361 120.400 -0.021 0.000 2.563 348 D HA 0.139 4.776 4.640 -0.005 0.000 0.222 348 D C 0.331 176.598 176.300 -0.056 0.000 1.145 348 D CA -0.110 53.871 54.000 -0.031 0.000 1.001 348 D CB 0.174 40.961 40.800 -0.022 0.000 1.049 348 D HN 0.462 nan 8.370 nan 0.000 0.515 349 K N 1.437 121.805 120.400 -0.054 0.000 2.258 349 K HA 0.072 4.389 4.320 -0.005 0.000 0.264 349 K C 0.010 176.582 176.600 -0.047 0.000 1.007 349 K CA 0.016 56.266 56.287 -0.062 0.000 0.941 349 K CB 0.547 33.018 32.500 -0.048 0.000 0.966 349 K HN 0.230 nan 8.250 nan 0.000 0.480 350 D N -0.085 120.286 120.400 -0.049 0.000 2.748 350 D HA -0.145 4.492 4.640 -0.005 0.000 0.189 350 D C 0.078 176.354 176.300 -0.040 0.000 0.982 350 D CA 2.047 56.024 54.000 -0.039 0.000 1.017 350 D CB -0.844 39.938 40.800 -0.029 0.000 1.076 350 D HN 0.724 nan 8.370 nan 0.000 0.446 351 T N -0.878 113.646 114.554 -0.049 0.000 2.986 351 T HA 0.069 4.415 4.350 -0.005 0.000 0.264 351 T C 0.390 175.047 174.700 -0.072 0.000 0.964 351 T CA 0.096 62.167 62.100 -0.049 0.000 0.895 351 T CB 0.435 69.280 68.868 -0.038 0.000 1.163 351 T HN 0.441 nan 8.240 nan 0.000 0.517 352 K N 2.810 123.150 120.400 -0.099 0.000 3.356 352 K HA -0.211 4.106 4.320 -0.005 0.000 0.270 352 K C -0.446 176.052 176.600 -0.170 0.000 0.901 352 K CA 0.949 57.141 56.287 -0.159 0.000 0.688 352 K CB -2.720 29.683 32.500 -0.161 0.000 1.460 352 K HN 0.525 nan 8.250 nan 0.000 0.458 353 T N -1.846 112.629 114.554 -0.132 0.000 2.901 353 T HA 0.573 4.920 4.350 -0.005 0.000 0.293 353 T C -0.418 174.244 174.700 -0.064 0.000 1.084 353 T CA -1.279 60.763 62.100 -0.096 0.000 1.008 353 T CB 2.033 70.872 68.868 -0.047 0.000 1.170 353 T HN 0.286 nan 8.240 nan 0.000 0.509 354 L N 2.214 123.430 121.223 -0.012 0.000 2.277 354 L HA 0.563 4.900 4.340 -0.005 0.000 0.284 354 L C -1.127 175.771 176.870 0.047 0.000 1.028 354 L CA -0.876 53.993 54.840 0.049 0.000 0.835 354 L CB 0.951 43.080 42.059 0.117 0.000 1.215 354 L HN 0.575 nan 8.230 nan 0.000 0.425 355 V N 5.518 125.461 119.914 0.049 0.000 2.275 355 V HA 0.272 4.389 4.120 -0.005 0.000 0.272 355 V C 0.449 176.576 176.094 0.055 0.000 1.028 355 V CA -0.512 61.816 62.300 0.047 0.000 0.810 355 V CB 1.202 33.049 31.823 0.040 0.000 1.043 355 V HN 0.673 nan 8.190 nan 0.000 0.453 356 M N 3.792 123.381 119.600 -0.018 0.000 2.341 356 M HA 0.237 4.714 4.480 -0.005 0.000 0.336 356 M C 0.322 176.581 176.300 -0.067 0.000 1.489 356 M CA -0.380 54.794 55.300 -0.209 0.000 1.278 356 M CB -0.262 32.179 32.600 -0.264 0.000 1.657 356 M HN 0.417 nan 8.290 nan 0.000 0.455 357 K N 2.559 123.005 120.400 0.077 0.000 2.440 357 K HA -0.071 4.246 4.320 -0.005 0.000 0.275 357 K C 1.141 177.776 176.600 0.058 0.000 1.082 357 K CA 0.171 56.520 56.287 0.104 0.000 1.135 357 K CB 0.091 32.698 32.500 0.179 0.000 0.864 357 K HN 0.601 nan 8.250 nan 0.000 0.479 358 L N 2.711 123.969 121.223 0.058 0.000 2.291 358 L HA -0.150 4.187 4.340 -0.005 0.000 0.214 358 L C 1.186 178.097 176.870 0.068 0.000 1.120 358 L CA 1.163 56.042 54.840 0.065 0.000 0.799 358 L CB 0.102 42.196 42.059 0.058 0.000 0.925 358 L HN 0.659 nan 8.230 nan 0.000 0.446 359 E N -0.377 119.861 120.200 0.063 0.000 2.347 359 E HA -0.118 4.229 4.350 -0.005 0.000 0.196 359 E C 0.465 177.108 176.600 0.071 0.000 1.008 359 E CA 0.195 56.630 56.400 0.058 0.000 0.852 359 E CB -0.132 29.596 29.700 0.046 0.000 0.783 359 E HN 0.270 nan 8.360 nan 0.000 0.505 360 D N 0.557 121.013 120.400 0.094 0.000 2.425 360 D HA -0.046 4.591 4.640 -0.005 0.000 0.247 360 D C 0.585 176.955 176.300 0.117 0.000 1.147 360 D CA 0.260 54.330 54.000 0.117 0.000 0.879 360 D CB 0.845 41.762 40.800 0.195 0.000 1.179 360 D HN 0.093 nan 8.370 nan 0.000 0.456 361 E N 1.057 121.319 120.200 0.105 0.000 2.110 361 E HA -0.170 4.177 4.350 -0.005 0.000 0.193 361 E C 1.788 178.469 176.600 0.135 0.000 0.988 361 E CA 1.496 57.956 56.400 0.101 0.000 0.804 361 E CB 0.184 29.929 29.700 0.075 0.000 0.745 361 E HN 0.667 nan 8.360 nan 0.000 0.458 362 T N -1.762 112.899 114.554 0.179 0.000 2.951 362 T HA -0.050 4.296 4.350 -0.005 0.000 0.268 362 T C 2.000 176.926 174.700 0.377 0.000 1.073 362 T CA 0.746 63.003 62.100 0.263 0.000 1.134 362 T CB -0.209 68.890 68.868 0.385 0.000 0.884 362 T HN -0.067 nan 8.240 nan 0.000 0.479 363 V N 2.574 122.662 119.914 0.291 0.000 2.346 363 V HA -0.091 4.026 4.120 -0.005 0.000 0.244 363 V C 3.195 179.457 176.094 0.281 0.000 1.037 363 V CA 1.806 64.261 62.300 0.258 0.000 1.029 363 V CB -0.735 31.104 31.823 0.026 0.000 0.663 363 V HN 0.745 nan 8.190 nan 0.000 0.454 364 S N 1.044 116.861 115.700 0.194 0.000 2.402 364 S HA -0.070 4.397 4.470 -0.005 0.000 0.229 364 S C 2.040 176.756 174.600 0.193 0.000 1.021 364 S CA 1.334 59.636 58.200 0.169 0.000 0.974 364 S CB -0.748 62.521 63.200 0.115 0.000 0.800 364 S HN 0.532 nan 8.310 nan 0.000 0.484 365 G N 1.584 110.491 108.800 0.179 0.000 2.421 365 G HA2 -0.046 3.911 3.960 -0.005 0.000 0.217 365 G HA3 -0.046 3.911 3.960 -0.005 0.000 0.217 365 G C 1.611 176.598 174.900 0.145 0.000 1.143 365 G CA 1.310 46.514 45.100 0.174 0.000 0.784 365 G HN 0.714 nan 8.290 nan 0.000 0.541 366 T N -3.348 111.285 114.554 0.132 0.000 3.023 366 T HA 0.096 4.443 4.350 -0.005 0.000 0.249 366 T C 1.288 176.056 174.700 0.114 0.000 1.050 366 T CA 0.036 62.169 62.100 0.054 0.000 1.088 366 T CB -0.475 68.372 68.868 -0.036 0.000 0.946 366 T HN 0.103 nan 8.240 nan 0.000 0.480 367 C N 2.968 122.406 119.300 0.229 0.000 2.651 367 C HA 0.457 4.914 4.460 -0.005 0.000 0.410 367 C C 1.881 176.876 174.990 0.008 0.000 1.372 367 C CA -0.414 58.629 59.018 0.043 0.000 1.707 367 C CB -0.943 26.841 27.740 0.075 0.000 2.501 367 C HN 0.461 nan 8.230 nan 0.000 0.598 368 V N 4.515 124.377 119.914 -0.086 0.000 2.922 368 V HA 0.242 4.358 4.120 -0.005 0.000 0.242 368 V C 1.095 177.177 176.094 -0.020 0.000 1.094 368 V CA 1.219 63.502 62.300 -0.030 0.000 1.106 368 V CB -0.248 31.531 31.823 -0.073 0.000 0.799 368 V HN 0.913 nan 8.190 nan 0.000 0.474 369 T N 1.092 115.594 114.554 -0.088 0.000 2.932 369 T HA 0.663 5.009 4.350 -0.005 0.000 0.318 369 T C -1.525 173.106 174.700 -0.115 0.000 1.265 369 T CA -0.732 61.327 62.100 -0.068 0.000 1.036 369 T CB 1.935 70.777 68.868 -0.043 0.000 1.209 369 T HN 0.590 nan 8.240 nan 0.000 0.484 370 R N 1.990 122.449 120.500 -0.069 0.000 2.604 370 R HA 0.606 4.943 4.340 -0.005 0.000 0.270 370 R C -1.310 174.976 176.300 -0.022 0.000 1.052 370 R CA -0.785 55.278 56.100 -0.061 0.000 0.902 370 R CB 0.772 31.036 30.300 -0.060 0.000 1.233 370 R HN 0.518 nan 8.270 nan 0.000 0.455 371 D N 1.685 122.079 120.400 -0.011 0.000 2.751 371 D HA -0.188 4.449 4.640 -0.005 0.000 0.233 371 D C 0.882 177.182 176.300 0.000 0.000 1.149 371 D CA 2.183 56.183 54.000 0.001 0.000 0.682 371 D CB -1.262 39.542 40.800 0.007 0.000 1.068 371 D HN 1.213 nan 8.370 nan 0.000 0.429 372 G N -1.684 107.114 108.800 -0.003 0.000 2.159 372 G HA2 0.008 3.965 3.960 -0.005 0.000 0.256 372 G HA3 0.008 3.965 3.960 -0.005 0.000 0.256 372 G C 0.266 175.165 174.900 -0.002 0.000 0.977 372 G CA 0.491 45.591 45.100 -0.001 0.000 0.652 372 G HN 1.396 nan 8.290 nan 0.000 0.531 373 A N -0.230 122.588 122.820 -0.004 0.000 2.374 373 A HA 0.790 5.106 4.320 -0.005 0.000 0.305 373 A C -0.039 177.543 177.584 -0.003 0.000 1.053 373 A CA -0.659 51.377 52.037 -0.002 0.000 0.726 373 A CB 1.097 20.097 19.000 0.001 0.000 1.229 373 A HN 0.687 nan 8.150 nan 0.000 0.431 374 I N 3.276 123.847 120.570 0.002 0.000 2.452 374 I HA 0.097 4.264 4.170 -0.005 0.000 0.287 374 I C 0.893 177.020 176.117 0.018 0.000 1.079 374 I CA -0.019 61.287 61.300 0.009 0.000 1.387 374 I CB 1.181 39.190 38.000 0.016 0.000 1.404 374 I HN 0.486 nan 8.210 nan 0.000 0.522 375 V N 4.989 124.920 119.914 0.028 0.000 2.581 375 V HA -0.058 4.059 4.120 -0.005 0.000 0.240 375 V C 1.143 177.271 176.094 0.056 0.000 1.054 375 V CA 0.475 62.796 62.300 0.035 0.000 1.076 375 V CB -0.440 31.403 31.823 0.033 0.000 0.748 375 V HN 0.681 nan 8.190 nan 0.000 0.474 376 H N 3.773 122.839 119.070 -0.006 0.000 2.886 376 H HA 0.112 4.665 4.556 -0.006 0.000 0.329 376 H C -2.204 173.126 175.328 0.003 0.000 1.044 376 H CA -1.509 54.540 56.048 0.003 0.000 1.456 376 H CB 1.455 31.218 29.762 0.002 0.000 1.464 376 H HN 0.197 nan 8.280 nan 0.000 0.573 377 P HA 0.218 nan 4.420 nan 0.000 0.267 377 P C -1.180 176.074 177.300 -0.076 0.000 1.328 377 P CA -0.053 62.939 63.100 -0.181 0.000 0.990 377 P CB 0.153 31.727 31.700 -0.211 0.000 1.168 378 A N 0.000 122.849 122.820 0.048 0.000 2.254 378 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 378 A CA 0.000 52.091 52.037 0.090 0.000 0.836 378 A CB 0.000 19.113 19.000 0.189 0.000 0.831 378 A HN 0.000 nan 8.150 nan 0.000 0.486