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 3fz6_1_A DATA FIRST_RESID 12 DATA SEQUENCE ELLDSRFGAK SISTIAESKR FPLHEMRDDV AFQIINDELY LDGNARQNLA DATA SEQUENCE TFCQTWDDEN VHKLMDLSIN KNWIDKEEYP QSAAIDLRCV NMVADLWHAP DATA SEQUENCE APKNGQAVGT NTIGSSEACM LGGMAMKWRW RKRMEAAGKP TDKPNLVCGP DATA SEQUENCE VQICWHKFAR YWDVELREIP MRPGQLFMDP KRMIEACDEN TIGVVPTFGV DATA SEQUENCE TYTGNYEFPQ PLHDALDKFQ ADTGIDIDMH IDAASGGFLA PFVAPDIVWD DATA SEQUENCE FRLPRVKSIS ASGHKFGLAP LGCGWVIWRD EEALPQELVF NVDYLGGQIG DATA SEQUENCE TFAINFSRPA GQVIAQYYEF LRLGREGYTK VQNASYQVAA YLADEIAKLG DATA SEQUENCE PYEFICTGRP DEGIPAVCFK LKDGEDPGYT LYDLSERLRL RGWQVPAFTL DATA SEQUENCE GGEATDIVVM RIMCRRGFEM DFAELLLEDY KASLKYLSDH PKLQGIAQQN DATA SEQUENCE SFKHT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 12 E HA 0.000 nan 4.350 nan 0.000 0.291 12 E C 0.000 176.605 176.600 0.009 0.000 1.382 12 E CA 0.000 56.404 56.400 0.007 0.000 0.976 12 E CB 0.000 29.703 29.700 0.005 0.000 0.812 13 L N 2.563 123.793 121.223 0.011 0.000 2.453 13 L HA 0.279 4.608 4.340 -0.018 0.000 0.272 13 L C 0.072 176.954 176.870 0.021 0.000 1.182 13 L CA 0.260 55.108 54.840 0.013 0.000 0.858 13 L CB 0.114 42.181 42.059 0.014 0.000 1.120 13 L HN 0.013 nan 8.230 nan 0.000 0.474 14 L N 2.430 123.665 121.223 0.020 0.000 2.333 14 L HA 0.483 4.812 4.340 -0.018 0.000 0.269 14 L C -0.265 176.626 176.870 0.034 0.000 1.010 14 L CA -0.660 54.198 54.840 0.030 0.000 0.818 14 L CB 2.213 44.283 42.059 0.019 0.000 1.306 14 L HN 0.540 nan 8.230 nan 0.000 0.430 15 D N -0.102 120.336 120.400 0.063 0.000 2.193 15 D HA 0.141 4.770 4.640 -0.018 0.000 0.244 15 D C 0.715 176.993 176.300 -0.035 0.000 1.064 15 D CA -0.117 53.908 54.000 0.043 0.000 0.845 15 D CB 2.058 42.971 40.800 0.189 0.000 1.148 15 D HN 0.605 nan 8.370 nan 0.000 0.464 16 S N 3.699 119.340 115.700 -0.099 0.000 2.461 16 S HA -0.064 4.395 4.470 -0.018 0.000 0.228 16 S C 1.606 176.085 174.600 -0.202 0.000 1.005 16 S CA 0.327 58.458 58.200 -0.115 0.000 0.942 16 S CB 0.130 63.269 63.200 -0.100 0.000 0.776 16 S HN 0.474 nan 8.310 nan 0.000 0.514 17 R N 0.136 120.401 120.500 -0.393 0.000 2.075 17 R HA 0.109 4.438 4.340 -0.018 0.000 0.232 17 R C 0.992 176.923 176.300 -0.616 0.000 1.126 17 R CA 1.676 57.378 56.100 -0.663 0.000 0.963 17 R CB -0.327 29.255 30.300 -1.197 0.000 0.858 17 R HN 0.544 nan 8.270 nan 0.000 0.435 18 F N -0.942 119.005 119.950 -0.004 0.000 2.678 18 F HA 0.370 4.884 4.527 -0.021 0.000 0.305 18 F C 1.202 177.001 175.800 -0.002 0.000 1.090 18 F CA -0.126 57.874 58.000 0.000 0.000 1.272 18 F CB 0.212 39.214 39.000 0.003 0.000 1.060 18 F HN 0.078 nan 8.300 nan 0.000 0.576 19 G N 1.403 110.257 108.800 0.090 0.000 2.395 19 G HA2 0.004 3.954 3.960 -0.018 0.000 0.300 19 G HA3 0.004 3.954 3.960 -0.018 0.000 0.300 19 G C 0.095 175.046 174.900 0.085 0.000 0.998 19 G CA 0.372 45.508 45.100 0.059 0.000 1.046 19 G HN 0.792 nan 8.290 nan 0.000 0.513 20 A N -0.830 122.062 122.820 0.120 0.000 2.583 20 A HA 0.851 5.161 4.320 -0.018 0.000 0.289 20 A C 0.249 177.884 177.584 0.084 0.000 1.151 20 A CA 0.008 52.101 52.037 0.094 0.000 0.695 20 A CB 0.824 19.883 19.000 0.099 0.000 1.290 20 A HN 0.962 nan 8.150 nan 0.000 0.419 21 K N 0.818 121.247 120.400 0.048 0.000 2.491 21 K HA 0.130 4.439 4.320 -0.018 0.000 0.279 21 K C 0.281 176.913 176.600 0.053 0.000 1.026 21 K CA 0.564 56.873 56.287 0.037 0.000 1.070 21 K CB 0.195 32.703 32.500 0.014 0.000 0.887 21 K HN 0.664 nan 8.250 nan 0.000 0.481 22 S N 4.452 120.185 115.700 0.056 0.000 2.525 22 S HA 0.111 4.570 4.470 -0.018 0.000 0.285 22 S C -0.031 174.599 174.600 0.051 0.000 1.283 22 S CA -0.572 57.670 58.200 0.071 0.000 1.072 22 S CB -0.025 63.206 63.200 0.052 0.000 0.867 22 S HN 0.479 nan 8.310 nan 0.000 0.492 23 I N 4.705 125.310 120.570 0.058 0.000 2.304 23 I HA 0.234 4.393 4.170 -0.018 0.000 0.291 23 I C 0.407 176.547 176.117 0.038 0.000 1.018 23 I CA -0.027 61.292 61.300 0.031 0.000 1.260 23 I CB 1.630 39.630 38.000 -0.001 0.000 1.390 23 I HN 0.537 nan 8.210 nan 0.000 0.475 24 S N 3.411 119.125 115.700 0.023 0.000 2.499 24 S HA 0.220 4.679 4.470 -0.018 0.000 0.279 24 S C 1.306 175.907 174.600 0.001 0.000 1.219 24 S CA -0.237 57.972 58.200 0.016 0.000 1.062 24 S CB 0.831 64.038 63.200 0.011 0.000 0.978 24 S HN 0.791 nan 8.310 nan 0.000 0.489 25 T N 3.307 117.859 114.554 -0.003 0.000 2.985 25 T HA 0.051 4.390 4.350 -0.018 0.000 0.266 25 T C 1.764 176.451 174.700 -0.023 0.000 1.076 25 T CA 0.659 62.747 62.100 -0.020 0.000 1.135 25 T CB -0.452 68.402 68.868 -0.024 0.000 0.890 25 T HN 0.644 nan 8.240 nan 0.000 0.480 26 I N 1.752 122.313 120.570 -0.014 0.000 2.394 26 I HA 0.070 4.229 4.170 -0.018 0.000 0.251 26 I C 1.710 177.820 176.117 -0.012 0.000 1.136 26 I CA 0.440 61.732 61.300 -0.014 0.000 1.425 26 I CB -0.373 37.621 38.000 -0.010 0.000 1.079 26 I HN 0.307 nan 8.210 nan 0.000 0.425 27 A N 0.789 123.604 122.820 -0.008 0.000 2.320 27 A HA 0.344 4.653 4.320 -0.018 0.000 0.287 27 A C 0.515 178.092 177.584 -0.012 0.000 1.181 27 A CA -0.128 51.905 52.037 -0.006 0.000 0.831 27 A CB 0.414 19.415 19.000 0.001 0.000 1.102 27 A HN 0.375 nan 8.150 nan 0.000 0.513 28 E N 0.830 121.021 120.200 -0.015 0.000 2.468 28 E HA -0.169 4.170 4.350 -0.018 0.000 0.264 28 E C 0.720 177.292 176.600 -0.046 0.000 1.069 28 E CA 1.083 57.466 56.400 -0.029 0.000 0.768 28 E CB -1.661 28.018 29.700 -0.035 0.000 1.332 28 E HN 0.985 nan 8.360 nan 0.000 0.398 29 S N -1.774 113.907 115.700 -0.033 0.000 2.539 29 S HA 0.195 4.654 4.470 -0.018 0.000 0.221 29 S C 1.477 176.062 174.600 -0.024 0.000 0.987 29 S CA -0.450 57.728 58.200 -0.037 0.000 0.929 29 S CB 0.534 63.717 63.200 -0.029 0.000 0.832 29 S HN 0.082 nan 8.310 nan 0.000 0.492 30 K N 1.530 121.921 120.400 -0.015 0.000 2.190 30 K HA 0.275 4.584 4.320 -0.018 0.000 0.202 30 K C 0.390 176.996 176.600 0.011 0.000 1.045 30 K CA 0.858 57.144 56.287 -0.002 0.000 0.976 30 K CB 0.168 32.668 32.500 -0.000 0.000 0.849 30 K HN 0.523 nan 8.250 nan 0.000 0.468 31 R N -1.093 119.415 120.500 0.014 0.000 2.892 31 R HA 0.360 4.689 4.340 -0.018 0.000 0.265 31 R C -0.490 175.846 176.300 0.060 0.000 1.025 31 R CA -0.779 55.350 56.100 0.049 0.000 0.982 31 R CB 0.012 30.341 30.300 0.048 0.000 1.185 31 R HN -0.211 nan 8.270 nan 0.000 0.484 32 F N 2.370 122.303 119.950 -0.027 0.000 2.607 32 F HA 0.204 4.720 4.527 -0.018 0.000 0.374 32 F C -1.678 174.097 175.800 -0.042 0.000 1.104 32 F CA -1.215 56.767 58.000 -0.030 0.000 1.296 32 F CB 0.460 39.441 39.000 -0.031 0.000 1.085 32 F HN 0.410 nan 8.300 nan 0.000 0.584 33 P HA 0.072 nan 4.420 nan 0.000 0.271 33 P C 0.432 177.736 177.300 0.008 0.000 1.216 33 P CA 0.069 63.118 63.100 -0.086 0.000 0.776 33 P CB 0.733 32.326 31.700 -0.179 0.000 0.881 34 L N 1.097 122.250 121.223 -0.116 0.000 2.095 34 L HA -0.000 4.329 4.340 -0.018 0.000 0.204 34 L C 1.110 177.788 176.870 -0.319 0.000 1.080 34 L CA 1.049 55.721 54.840 -0.281 0.000 0.759 34 L CB -0.441 41.272 42.059 -0.577 0.000 0.914 34 L HN 0.464 nan 8.230 nan 0.000 0.439 35 H N 0.045 119.133 119.070 0.031 0.000 2.533 35 H HA 0.329 4.874 4.556 -0.019 0.000 0.343 35 H C -0.412 174.920 175.328 0.007 0.000 1.160 35 H CA -0.832 55.226 56.048 0.017 0.000 1.218 35 H CB 0.884 30.648 29.762 0.003 0.000 1.566 35 H HN 0.086 nan 8.280 nan 0.000 0.522 36 E N 1.254 121.543 120.200 0.149 0.000 2.418 36 E HA 0.134 4.473 4.350 -0.018 0.000 0.261 36 E C -0.033 176.595 176.600 0.046 0.000 1.070 36 E CA 0.154 56.597 56.400 0.073 0.000 0.931 36 E CB 1.183 30.915 29.700 0.053 0.000 0.954 36 E HN 0.341 nan 8.360 nan 0.000 0.439 37 M N 0.868 120.473 119.600 0.007 0.000 2.691 37 M HA 0.350 4.819 4.480 -0.018 0.000 0.293 37 M C -0.848 175.430 176.300 -0.038 0.000 1.259 37 M CA -0.752 54.531 55.300 -0.029 0.000 0.827 37 M CB 1.926 34.500 32.600 -0.044 0.000 1.753 37 M HN 0.312 nan 8.290 nan 0.000 0.465 38 R N 1.248 121.708 120.500 -0.066 0.000 2.491 38 R HA 0.048 4.378 4.340 -0.018 0.000 0.283 38 R C 0.201 176.477 176.300 -0.041 0.000 1.072 38 R CA -0.291 55.776 56.100 -0.055 0.000 1.048 38 R CB 0.393 30.651 30.300 -0.070 0.000 0.983 38 R HN 0.616 nan 8.270 nan 0.000 0.450 39 D N 1.919 122.309 120.400 -0.016 0.000 2.133 39 D HA -0.188 4.441 4.640 -0.018 0.000 0.195 39 D C 0.801 177.125 176.300 0.039 0.000 0.997 39 D CA 1.567 55.572 54.000 0.008 0.000 0.840 39 D CB 0.055 40.855 40.800 -0.000 0.000 0.947 39 D HN 0.524 nan 8.370 nan 0.000 0.452 40 D N -0.175 120.238 120.400 0.022 0.000 2.224 40 D HA -0.054 4.575 4.640 -0.018 0.000 0.205 40 D C 2.258 178.620 176.300 0.102 0.000 0.965 40 D CA 0.170 54.216 54.000 0.077 0.000 0.852 40 D CB -0.052 40.773 40.800 0.042 0.000 0.947 40 D HN 0.094 nan 8.370 nan 0.000 0.494 41 V N 1.340 121.222 119.914 -0.054 0.000 2.323 41 V HA -0.185 3.924 4.120 -0.018 0.000 0.244 41 V C 2.546 178.564 176.094 -0.126 0.000 1.041 41 V CA 1.646 63.791 62.300 -0.259 0.000 1.025 41 V CB -0.778 30.751 31.823 -0.490 0.000 0.656 41 V HN 0.167 nan 8.190 nan 0.000 0.451 42 A N -0.068 122.718 122.820 -0.055 0.000 1.892 42 A HA -0.308 4.001 4.320 -0.018 0.000 0.218 42 A C 2.140 179.755 177.584 0.051 0.000 1.188 42 A CA 2.420 54.451 52.037 -0.010 0.000 0.631 42 A CB -0.854 18.151 19.000 0.009 0.000 0.822 42 A HN 0.559 nan 8.150 nan 0.000 0.447 43 F N 0.411 120.350 119.950 -0.018 0.000 2.095 43 F HA -0.211 4.307 4.527 -0.014 0.000 0.298 43 F C 2.435 178.264 175.800 0.048 0.000 1.104 43 F CA 2.341 60.346 58.000 0.009 0.000 1.232 43 F CB -0.511 38.494 39.000 0.008 0.000 0.987 43 F HN 0.322 nan 8.300 nan 0.000 0.475 44 Q N 0.330 120.165 119.800 0.058 0.000 2.084 44 Q HA -0.170 4.159 4.340 -0.018 0.000 0.202 44 Q C 2.349 178.359 176.000 0.016 0.000 0.978 44 Q CA 2.156 57.975 55.803 0.027 0.000 0.844 44 Q CB -0.268 28.670 28.738 0.332 0.000 0.898 44 Q HN 0.534 nan 8.270 nan 0.000 0.426 45 I N 0.275 120.898 120.570 0.089 0.000 2.151 45 I HA -0.344 3.815 4.170 -0.018 0.000 0.243 45 I C 2.065 178.164 176.117 -0.031 0.000 1.080 45 I CA 1.316 62.663 61.300 0.079 0.000 1.339 45 I CB -0.216 37.819 38.000 0.058 0.000 1.039 45 I HN 0.256 nan 8.210 nan 0.000 0.409 46 I N 0.342 120.844 120.570 -0.114 0.000 2.202 46 I HA -0.293 3.866 4.170 -0.018 0.000 0.242 46 I C 2.322 178.325 176.117 -0.189 0.000 1.091 46 I CA 1.528 62.745 61.300 -0.139 0.000 1.368 46 I CB -0.498 37.418 38.000 -0.140 0.000 1.058 46 I HN 0.313 nan 8.210 nan 0.000 0.410 47 N N 1.227 119.710 118.700 -0.362 0.000 2.069 47 N HA -0.250 4.479 4.740 -0.018 0.000 0.191 47 N C 1.503 176.966 175.510 -0.077 0.000 1.031 47 N CA 1.886 54.717 53.050 -0.366 0.000 0.852 47 N CB -0.091 38.006 38.487 -0.649 0.000 1.018 47 N HN 0.153 nan 8.380 nan 0.000 0.423 48 D N 0.252 120.660 120.400 0.015 0.000 2.123 48 D HA -0.147 4.482 4.640 -0.018 0.000 0.196 48 D C 1.628 178.012 176.300 0.140 0.000 0.992 48 D CA 1.030 55.121 54.000 0.151 0.000 0.833 48 D CB -0.275 40.551 40.800 0.043 0.000 0.954 48 D HN 0.539 nan 8.370 nan 0.000 0.455 49 E N -0.030 120.191 120.200 0.035 0.000 2.204 49 E HA -0.079 4.260 4.350 -0.018 0.000 0.194 49 E C 2.204 178.813 176.600 0.015 0.000 0.989 49 E CA 0.261 56.672 56.400 0.018 0.000 0.824 49 E CB -0.036 29.654 29.700 -0.016 0.000 0.756 49 E HN 0.336 nan 8.360 nan 0.000 0.477 50 L N -0.004 121.202 121.223 -0.027 0.000 2.362 50 L HA -0.128 4.201 4.340 -0.018 0.000 0.219 50 L C 1.832 178.653 176.870 -0.082 0.000 1.134 50 L CA 0.676 55.464 54.840 -0.087 0.000 0.807 50 L CB -0.309 41.652 42.059 -0.162 0.000 0.927 50 L HN 0.150 nan 8.230 nan 0.000 0.447 51 Y N -0.099 120.163 120.300 -0.063 0.000 2.421 51 Y HA -0.164 4.374 4.550 -0.020 0.000 0.292 51 Y C 2.218 178.089 175.900 -0.048 0.000 1.136 51 Y CA 0.806 58.873 58.100 -0.054 0.000 1.255 51 Y CB -0.091 38.337 38.460 -0.054 0.000 0.991 51 Y HN 0.141 nan 8.280 nan 0.000 0.552 52 L N -0.577 120.703 121.223 0.095 0.000 2.465 52 L HA -0.090 4.239 4.340 -0.018 0.000 0.224 52 L C 0.103 176.975 176.870 0.004 0.000 1.145 52 L CA 0.266 55.128 54.840 0.036 0.000 0.834 52 L CB -0.349 41.720 42.059 0.016 0.000 0.944 52 L HN 0.044 nan 8.230 nan 0.000 0.451 53 D N 0.676 121.066 120.400 -0.016 0.000 2.345 53 D HA 0.219 4.848 4.640 -0.018 0.000 0.247 53 D C 0.576 176.858 176.300 -0.029 0.000 1.108 53 D CA 0.218 54.198 54.000 -0.034 0.000 0.894 53 D CB 1.298 42.064 40.800 -0.057 0.000 1.203 53 D HN 0.046 nan 8.370 nan 0.000 0.430 54 G N 0.823 109.606 108.800 -0.028 0.000 2.699 54 G HA2 0.012 3.961 3.960 -0.018 0.000 0.246 54 G HA3 0.012 3.961 3.960 -0.018 0.000 0.246 54 G C 0.844 175.724 174.900 -0.033 0.000 1.219 54 G CA -0.402 44.683 45.100 -0.026 0.000 0.866 54 G HN 0.575 nan 8.290 nan 0.000 0.572 55 N N -0.940 117.741 118.700 -0.031 0.000 2.236 55 N HA 0.281 5.010 4.740 -0.018 0.000 0.196 55 N C 1.324 176.821 175.510 -0.022 0.000 1.114 55 N CA 0.892 53.923 53.050 -0.032 0.000 0.859 55 N CB 0.491 38.959 38.487 -0.030 0.000 0.982 55 N HN 1.260 nan 8.380 nan 0.000 0.493 56 A N -0.224 122.585 122.820 -0.018 0.000 3.413 56 A HA -0.315 3.994 4.320 -0.018 0.000 0.268 56 A C 1.699 179.281 177.584 -0.004 0.000 1.128 56 A CA 1.420 53.454 52.037 -0.006 0.000 1.062 56 A CB -1.786 17.212 19.000 -0.004 0.000 1.121 56 A HN 0.301 nan 8.150 nan 0.000 0.895 57 R N -0.357 120.136 120.500 -0.012 0.000 2.148 57 R HA -0.053 4.276 4.340 -0.018 0.000 0.227 57 R C 1.664 177.977 176.300 0.022 0.000 1.103 57 R CA 1.700 57.795 56.100 -0.009 0.000 0.983 57 R CB -0.344 29.940 30.300 -0.026 0.000 0.874 57 R HN 0.887 nan 8.270 nan 0.000 0.451 58 Q N 0.263 120.054 119.800 -0.015 0.000 2.247 58 Q HA 0.087 4.416 4.340 -0.018 0.000 0.204 58 Q C -0.069 176.031 176.000 0.167 0.000 0.872 58 Q CA -0.309 55.511 55.803 0.028 0.000 0.951 58 Q CB 0.392 28.901 28.738 -0.381 0.000 1.099 58 Q HN 0.102 nan 8.270 nan 0.000 0.501 59 N N 1.269 120.008 118.700 0.066 0.000 2.408 59 N HA 0.085 4.814 4.740 -0.018 0.000 0.257 59 N C -0.189 175.319 175.510 -0.003 0.000 1.064 59 N CA 0.131 53.216 53.050 0.058 0.000 0.952 59 N CB 0.735 39.245 38.487 0.039 0.000 1.093 59 N HN 0.202 nan 8.380 nan 0.000 0.490 60 L N 2.698 123.915 121.223 -0.011 0.000 2.965 60 L HA 0.327 4.656 4.340 -0.018 0.000 0.254 60 L C 1.516 178.326 176.870 -0.100 0.000 1.220 60 L CA -0.191 54.563 54.840 -0.143 0.000 1.023 60 L CB 0.276 42.196 42.059 -0.232 0.000 1.355 60 L HN 0.505 nan 8.230 nan 0.000 0.545 61 A N -0.779 122.031 122.820 -0.017 0.000 2.044 61 A HA 0.095 4.404 4.320 -0.018 0.000 0.213 61 A C 1.224 178.819 177.584 0.019 0.000 1.169 61 A CA 0.656 52.707 52.037 0.023 0.000 0.724 61 A CB 0.137 19.203 19.000 0.110 0.000 0.840 61 A HN 0.264 nan 8.150 nan 0.000 0.463 62 T N -2.683 111.885 114.554 0.023 0.000 2.927 62 T HA 0.526 4.866 4.350 -0.018 0.000 0.281 62 T C 0.120 174.823 174.700 0.004 0.000 0.998 62 T CA -0.354 61.819 62.100 0.122 0.000 1.019 62 T CB 0.470 69.425 68.868 0.145 0.000 1.061 62 T HN 0.137 nan 8.240 nan 0.000 0.518 63 F N 0.391 120.326 119.950 -0.025 0.000 2.653 63 F HA 0.332 4.848 4.527 -0.019 0.000 0.288 63 F C 1.452 177.192 175.800 -0.100 0.000 1.121 63 F CA -0.405 57.571 58.000 -0.040 0.000 1.384 63 F CB 0.134 39.156 39.000 0.037 0.000 1.115 63 F HN 0.451 nan 8.300 nan 0.000 0.599 64 C N 1.369 120.739 119.300 0.116 0.000 2.520 64 C HA 0.290 4.739 4.460 -0.018 0.000 0.376 64 C C 0.554 175.531 174.990 -0.021 0.000 1.268 64 C CA -1.205 57.830 59.018 0.029 0.000 2.414 64 C CB 0.191 27.887 27.740 -0.073 0.000 2.521 64 C HN 0.183 nan 8.230 nan 0.000 0.618 65 Q N 1.374 121.170 119.800 -0.007 0.000 2.300 65 Q HA 0.155 4.484 4.340 -0.018 0.000 0.280 65 Q C 1.027 177.040 176.000 0.022 0.000 1.033 65 Q CA 0.715 56.524 55.803 0.009 0.000 0.903 65 Q CB 0.761 29.529 28.738 0.050 0.000 1.195 65 Q HN 1.014 nan 8.270 nan 0.000 0.386 66 T N -2.293 112.294 114.554 0.054 0.000 3.058 66 T HA 0.128 4.467 4.350 -0.018 0.000 0.278 66 T C -0.067 174.712 174.700 0.132 0.000 0.974 66 T CA -0.546 61.589 62.100 0.058 0.000 0.893 66 T CB 0.061 68.948 68.868 0.031 0.000 1.138 66 T HN 0.439 nan 8.240 nan 0.000 0.529 67 W N 2.965 124.246 121.300 -0.031 0.000 2.313 67 W HA 0.538 5.193 4.660 -0.009 0.000 0.328 67 W C -1.067 175.469 176.519 0.028 0.000 1.197 67 W CA -0.719 56.618 57.345 -0.013 0.000 1.235 67 W CB 0.799 30.246 29.460 -0.021 0.000 1.158 67 W HN 0.050 nan 8.180 nan 0.000 0.578 68 D N 3.832 123.903 120.400 -0.548 0.000 2.217 68 D HA 0.094 4.723 4.640 -0.018 0.000 0.243 68 D C -1.222 174.544 176.300 -0.890 0.000 1.054 68 D CA -0.225 53.516 54.000 -0.432 0.000 0.838 68 D CB 1.863 42.532 40.800 -0.219 0.000 1.162 68 D HN 0.257 nan 8.370 nan 0.000 0.472 69 D N 1.271 121.437 120.400 -0.390 0.000 2.649 69 D HA 0.047 4.676 4.640 -0.018 0.000 0.249 69 D C 0.658 176.921 176.300 -0.060 0.000 1.112 69 D CA -0.467 53.348 54.000 -0.310 0.000 0.850 69 D CB 1.959 42.754 40.800 -0.009 0.000 1.399 69 D HN 0.267 nan 8.370 nan 0.000 0.503 70 E N 2.166 122.299 120.200 -0.111 0.000 2.097 70 E HA -0.217 4.122 4.350 -0.018 0.000 0.196 70 E C 0.953 177.526 176.600 -0.044 0.000 1.000 70 E CA 1.021 57.372 56.400 -0.082 0.000 0.804 70 E CB 0.257 29.900 29.700 -0.095 0.000 0.740 70 E HN 0.433 nan 8.360 nan 0.000 0.454 71 N N 0.011 118.663 118.700 -0.080 0.000 2.188 71 N HA -0.126 4.603 4.740 -0.018 0.000 0.184 71 N C 1.888 177.215 175.510 -0.305 0.000 1.018 71 N CA 0.797 53.706 53.050 -0.235 0.000 0.858 71 N CB -0.229 38.017 38.487 -0.402 0.000 0.989 71 N HN 0.051 nan 8.380 nan 0.000 0.426 72 V N 1.594 121.391 119.914 -0.195 0.000 2.358 72 V HA -0.201 3.909 4.120 -0.018 0.000 0.246 72 V C 2.123 178.134 176.094 -0.139 0.000 1.047 72 V CA 1.372 63.577 62.300 -0.159 0.000 1.035 72 V CB -0.654 31.150 31.823 -0.031 0.000 0.658 72 V HN 0.409 nan 8.190 nan 0.000 0.452 73 H N 0.596 119.588 119.070 -0.130 0.000 2.319 73 H HA -0.179 4.367 4.556 -0.016 0.000 0.297 73 H C 2.433 177.699 175.328 -0.104 0.000 1.097 73 H CA 1.940 57.922 56.048 -0.109 0.000 1.285 73 H CB 0.029 29.725 29.762 -0.111 0.000 1.368 73 H HN 0.444 nan 8.280 nan 0.000 0.495 74 K N 0.457 120.854 120.400 -0.004 0.000 2.025 74 K HA -0.086 4.223 4.320 -0.018 0.000 0.207 74 K C 2.505 179.064 176.600 -0.069 0.000 1.049 74 K CA 0.742 57.004 56.287 -0.042 0.000 0.933 74 K CB -0.090 32.372 32.500 -0.063 0.000 0.714 74 K HN 0.143 nan 8.250 nan 0.000 0.438 75 L N 0.560 121.715 121.223 -0.113 0.000 1.989 75 L HA -0.216 4.113 4.340 -0.018 0.000 0.211 75 L C 2.628 179.451 176.870 -0.078 0.000 1.071 75 L CA 1.015 55.795 54.840 -0.101 0.000 0.749 75 L CB -0.406 41.572 42.059 -0.136 0.000 0.890 75 L HN 0.225 nan 8.230 nan 0.000 0.431 76 M N -0.524 119.020 119.600 -0.094 0.000 2.202 76 M HA -0.257 4.212 4.480 -0.018 0.000 0.262 76 M C 1.884 178.140 176.300 -0.072 0.000 1.063 76 M CA 1.771 57.016 55.300 -0.092 0.000 1.097 76 M CB -1.198 31.322 32.600 -0.133 0.000 1.382 76 M HN 0.291 nan 8.290 nan 0.000 0.413 77 D N -0.129 120.236 120.400 -0.058 0.000 2.234 77 D HA -0.061 4.568 4.640 -0.018 0.000 0.205 77 D C 1.997 178.275 176.300 -0.037 0.000 0.962 77 D CA 0.557 54.533 54.000 -0.039 0.000 0.855 77 D CB 0.129 40.916 40.800 -0.020 0.000 0.951 77 D HN 0.306 nan 8.370 nan 0.000 0.500 78 L N -0.269 120.930 121.223 -0.040 0.000 2.362 78 L HA 0.008 4.338 4.340 -0.018 0.000 0.219 78 L C 1.530 178.375 176.870 -0.041 0.000 1.134 78 L CA 0.691 55.512 54.840 -0.032 0.000 0.807 78 L CB 0.070 42.113 42.059 -0.027 0.000 0.927 78 L HN 0.001 nan 8.230 nan 0.000 0.447 79 S N -1.083 114.582 115.700 -0.057 0.000 2.578 79 S HA 0.174 4.633 4.470 -0.018 0.000 0.231 79 S C 1.586 176.130 174.600 -0.094 0.000 0.994 79 S CA -0.331 57.819 58.200 -0.082 0.000 0.956 79 S CB 0.353 63.508 63.200 -0.074 0.000 0.870 79 S HN 0.273 nan 8.310 nan 0.000 0.494 80 I N 2.090 122.619 120.570 -0.069 0.000 2.315 80 I HA -0.225 3.934 4.170 -0.018 0.000 0.251 80 I C 0.929 177.007 176.117 -0.066 0.000 1.125 80 I CA 1.305 62.570 61.300 -0.059 0.000 1.392 80 I CB 0.145 38.122 38.000 -0.038 0.000 1.065 80 I HN 0.189 nan 8.210 nan 0.000 0.424 81 N N 0.739 119.391 118.700 -0.080 0.000 2.236 81 N HA 0.098 4.827 4.740 -0.018 0.000 0.196 81 N C -0.271 175.101 175.510 -0.231 0.000 1.114 81 N CA 0.209 53.211 53.050 -0.080 0.000 0.859 81 N CB 0.262 38.743 38.487 -0.010 0.000 0.982 81 N HN 0.264 nan 8.380 nan 0.000 0.493 82 K N 1.651 121.839 120.400 -0.353 0.000 2.292 82 K HA 0.121 4.430 4.320 -0.018 0.000 0.290 82 K C -0.234 176.048 176.600 -0.529 0.000 1.083 82 K CA -0.309 55.527 56.287 -0.752 0.000 0.918 82 K CB 0.303 32.517 32.500 -0.477 0.000 1.089 82 K HN -0.085 nan 8.250 nan 0.000 0.473 83 N N 2.942 121.273 118.700 -0.616 0.000 2.406 83 N HA -0.027 4.702 4.740 -0.018 0.000 0.251 83 N C 0.367 175.902 175.510 0.042 0.000 1.069 83 N CA -0.388 52.605 53.050 -0.094 0.000 0.947 83 N CB 0.401 38.947 38.487 0.099 0.000 1.111 83 N HN 0.625 nan 8.380 nan 0.000 0.497 84 W N 5.265 126.495 121.300 -0.116 0.000 2.350 84 W HA -0.135 4.514 4.660 -0.020 0.000 0.289 84 W C 1.354 177.828 176.519 -0.075 0.000 1.215 84 W CA 0.664 57.956 57.345 -0.088 0.000 1.236 84 W CB -0.074 29.329 29.460 -0.094 0.000 1.130 84 W HN 0.612 nan 8.180 nan 0.000 0.541 85 I N 0.636 121.110 120.570 -0.161 0.000 2.617 85 I HA -0.079 4.080 4.170 -0.018 0.000 0.256 85 I C 0.726 176.698 176.117 -0.241 0.000 1.167 85 I CA 1.223 62.257 61.300 -0.442 0.000 1.469 85 I CB -0.572 37.047 38.000 -0.637 0.000 1.098 85 I HN -0.205 nan 8.210 nan 0.000 0.436 86 D N 0.461 120.826 120.400 -0.058 0.000 2.619 86 D HA 0.021 4.650 4.640 -0.018 0.000 0.224 86 D C 1.325 177.607 176.300 -0.030 0.000 1.133 86 D CA 0.036 54.075 54.000 0.064 0.000 1.017 86 D CB 0.386 41.293 40.800 0.179 0.000 1.077 86 D HN -0.045 nan 8.370 nan 0.000 0.503 87 K N 0.634 120.856 120.400 -0.296 0.000 2.218 87 K HA -0.162 4.147 4.320 -0.018 0.000 0.205 87 K C 1.655 178.057 176.600 -0.329 0.000 1.046 87 K CA 0.927 56.932 56.287 -0.470 0.000 0.933 87 K CB 0.125 32.028 32.500 -0.995 0.000 0.728 87 K HN 0.420 nan 8.250 nan 0.000 0.454 88 E N -0.217 119.848 120.200 -0.225 0.000 2.028 88 E HA -0.184 4.155 4.350 -0.018 0.000 0.190 88 E C 1.742 178.238 176.600 -0.174 0.000 0.984 88 E CA 1.060 57.388 56.400 -0.119 0.000 0.800 88 E CB 0.078 29.791 29.700 0.020 0.000 0.758 88 E HN 0.183 nan 8.360 nan 0.000 0.448 89 E N -0.594 119.437 120.200 -0.282 0.000 2.158 89 E HA -0.095 4.244 4.350 -0.018 0.000 0.191 89 E C -0.298 175.852 176.600 -0.750 0.000 0.982 89 E CA 0.847 56.906 56.400 -0.569 0.000 0.823 89 E CB 0.178 29.379 29.700 -0.832 0.000 0.766 89 E HN 0.256 nan 8.360 nan 0.000 0.468 90 Y N -0.069 120.198 120.300 -0.054 0.000 2.562 90 Y HA 0.319 4.858 4.550 -0.019 0.000 0.363 90 Y C -1.871 173.980 175.900 -0.081 0.000 0.991 90 Y CA -2.388 55.681 58.100 -0.052 0.000 1.121 90 Y CB 1.072 39.509 38.460 -0.038 0.000 1.159 90 Y HN 0.069 nan 8.280 nan 0.000 0.651 91 P HA -0.193 nan 4.420 nan 0.000 0.220 91 P C 1.316 178.603 177.300 -0.022 0.000 1.148 91 P CA 1.277 64.347 63.100 -0.050 0.000 0.803 91 P CB 0.721 32.385 31.700 -0.060 0.000 0.782 92 Q N 0.153 119.963 119.800 0.016 0.000 2.163 92 Q HA 0.021 4.350 4.340 -0.018 0.000 0.198 92 Q C 2.395 178.398 176.000 0.005 0.000 0.954 92 Q CA 1.392 57.201 55.803 0.010 0.000 0.851 92 Q CB -0.942 27.813 28.738 0.028 0.000 0.928 92 Q HN 0.068 nan 8.270 nan 0.000 0.459 93 S N 0.389 116.113 115.700 0.040 0.000 2.370 93 S HA -0.187 4.272 4.470 -0.018 0.000 0.226 93 S C 1.902 176.515 174.600 0.022 0.000 1.033 93 S CA 1.074 59.296 58.200 0.036 0.000 1.011 93 S CB -0.555 62.678 63.200 0.055 0.000 0.852 93 S HN 0.568 nan 8.310 nan 0.000 0.457 94 A N 1.658 124.469 122.820 -0.016 0.000 1.908 94 A HA 0.010 4.319 4.320 -0.018 0.000 0.218 94 A C 2.375 179.931 177.584 -0.046 0.000 1.181 94 A CA 1.879 53.872 52.037 -0.073 0.000 0.627 94 A CB -1.174 17.738 19.000 -0.147 0.000 0.818 94 A HN 0.533 nan 8.150 nan 0.000 0.445 95 A N -0.186 122.604 122.820 -0.050 0.000 1.877 95 A HA -0.096 4.213 4.320 -0.018 0.000 0.216 95 A C 2.149 179.680 177.584 -0.088 0.000 1.186 95 A CA 1.578 53.582 52.037 -0.054 0.000 0.620 95 A CB -0.636 18.335 19.000 -0.049 0.000 0.822 95 A HN 0.492 nan 8.150 nan 0.000 0.443 96 I N -0.246 120.241 120.570 -0.139 0.000 2.226 96 I HA -0.272 3.887 4.170 -0.018 0.000 0.245 96 I C 2.311 178.346 176.117 -0.136 0.000 1.100 96 I CA 1.839 62.953 61.300 -0.310 0.000 1.374 96 I CB -0.398 37.390 38.000 -0.354 0.000 1.057 96 I HN 0.419 nan 8.210 nan 0.000 0.413 97 D N 1.096 121.521 120.400 0.043 0.000 2.133 97 D HA -0.223 4.406 4.640 -0.018 0.000 0.192 97 D C 2.194 178.625 176.300 0.219 0.000 1.001 97 D CA 1.653 55.791 54.000 0.230 0.000 0.844 97 D CB -0.128 40.855 40.800 0.305 0.000 0.944 97 D HN 0.258 nan 8.370 nan 0.000 0.447 98 L N -0.322 120.968 121.223 0.111 0.000 2.093 98 L HA -0.061 4.268 4.340 -0.018 0.000 0.208 98 L C 2.737 179.646 176.870 0.065 0.000 1.085 98 L CA 0.860 55.758 54.840 0.096 0.000 0.755 98 L CB -0.312 41.775 42.059 0.046 0.000 0.904 98 L HN 0.079 nan 8.230 nan 0.000 0.435 99 R N -0.934 119.574 120.500 0.014 0.000 2.096 99 R HA -0.140 4.189 4.340 -0.018 0.000 0.235 99 R C 2.367 178.715 176.300 0.079 0.000 1.127 99 R CA 1.561 57.678 56.100 0.028 0.000 0.968 99 R CB -0.731 29.550 30.300 -0.030 0.000 0.861 99 R HN 0.407 nan 8.270 nan 0.000 0.440 100 C N 0.269 119.621 119.300 0.087 0.000 2.429 100 C HA -0.051 4.398 4.460 -0.018 0.000 0.277 100 C C 2.794 177.682 174.990 -0.170 0.000 1.262 100 C CA 0.364 59.409 59.018 0.045 0.000 1.733 100 C CB -0.667 27.091 27.740 0.030 0.000 2.010 100 C HN 0.272 nan 8.230 nan 0.000 0.483 101 V N 1.866 121.775 119.914 -0.009 0.000 2.287 101 V HA -0.240 3.869 4.120 -0.018 0.000 0.248 101 V C 2.232 178.300 176.094 -0.043 0.000 1.053 101 V CA 2.267 64.584 62.300 0.028 0.000 1.027 101 V CB -0.729 31.220 31.823 0.210 0.000 0.646 101 V HN 0.512 nan 8.190 nan 0.000 0.447 102 N N -0.285 118.410 118.700 -0.009 0.000 2.166 102 N HA -0.117 4.612 4.740 -0.018 0.000 0.186 102 N C 1.769 177.224 175.510 -0.093 0.000 1.019 102 N CA 1.592 54.623 53.050 -0.031 0.000 0.856 102 N CB -0.336 38.153 38.487 0.003 0.000 0.993 102 N HN 0.455 nan 8.380 nan 0.000 0.426 103 M N -0.513 119.026 119.600 -0.102 0.000 2.200 103 M HA -0.068 4.402 4.480 -0.018 0.000 0.265 103 M C 1.898 177.974 176.300 -0.373 0.000 1.066 103 M CA 0.893 56.079 55.300 -0.189 0.000 1.127 103 M CB -0.079 32.450 32.600 -0.117 0.000 1.379 103 M HN -0.075 nan 8.290 nan 0.000 0.420 104 V N 0.510 120.157 119.914 -0.446 0.000 2.307 104 V HA -0.204 3.905 4.120 -0.018 0.000 0.245 104 V C 2.710 178.396 176.094 -0.680 0.000 1.045 104 V CA 1.852 63.700 62.300 -0.753 0.000 1.024 104 V CB -1.326 29.937 31.823 -0.933 0.000 0.651 104 V HN 0.494 nan 8.190 nan 0.000 0.449 105 A N 0.622 123.244 122.820 -0.330 0.000 1.881 105 A HA -0.424 3.885 4.320 -0.018 0.000 0.219 105 A C 2.041 179.559 177.584 -0.111 0.000 1.215 105 A CA 2.869 54.847 52.037 -0.099 0.000 0.648 105 A CB -1.052 17.919 19.000 -0.048 0.000 0.832 105 A HN 0.660 nan 8.150 nan 0.000 0.455 106 D N -1.092 119.202 120.400 -0.175 0.000 2.104 106 D HA -0.160 4.469 4.640 -0.018 0.000 0.194 106 D C 1.784 177.922 176.300 -0.270 0.000 0.994 106 D CA 1.411 55.305 54.000 -0.176 0.000 0.830 106 D CB -0.246 40.458 40.800 -0.160 0.000 0.959 106 D HN 0.239 nan 8.370 nan 0.000 0.452 107 L N -0.190 120.810 121.223 -0.372 0.000 2.034 107 L HA -0.175 4.154 4.340 -0.018 0.000 0.217 107 L C 1.306 177.987 176.870 -0.315 0.000 1.077 107 L CA 1.546 56.124 54.840 -0.436 0.000 0.769 107 L CB -0.566 41.127 42.059 -0.611 0.000 0.890 107 L HN 0.330 nan 8.230 nan 0.000 0.435 108 W N -0.261 120.847 121.300 -0.321 0.000 3.388 108 W HA 0.189 4.838 4.660 -0.018 0.000 0.324 108 W C 0.653 177.056 176.519 -0.194 0.000 1.250 108 W CA -0.007 57.114 57.345 -0.373 0.000 1.809 108 W CB -1.113 28.131 29.460 -0.360 0.000 1.083 108 W HN 0.390 nan 8.180 nan 0.000 0.685 109 H N -1.561 117.544 119.070 0.059 0.000 2.899 109 H HA -0.154 4.391 4.556 -0.018 0.000 0.282 109 H C 0.974 176.375 175.328 0.122 0.000 1.198 109 H CA 0.851 56.911 56.048 0.020 0.000 1.140 109 H CB -1.715 27.994 29.762 -0.088 0.000 1.317 109 H HN 0.103 nan 8.280 nan 0.000 0.375 110 A N 1.253 124.242 122.820 0.281 0.000 2.531 110 A HA 0.303 4.612 4.320 -0.018 0.000 0.236 110 A C -1.519 176.024 177.584 -0.069 0.000 1.062 110 A CA -0.665 51.326 52.037 -0.077 0.000 0.760 110 A CB 0.150 18.985 19.000 -0.275 0.000 0.995 110 A HN 0.059 nan 8.150 nan 0.000 0.501 111 P HA 0.250 nan 4.420 nan 0.000 0.264 111 P C -0.079 177.183 177.300 -0.062 0.000 1.193 111 P CA 0.478 63.538 63.100 -0.068 0.000 0.763 111 P CB 0.474 32.129 31.700 -0.076 0.000 0.810 112 A N 5.912 128.711 122.820 -0.035 0.000 2.566 112 A HA 0.218 4.527 4.320 -0.018 0.000 0.245 112 A C -1.640 175.927 177.584 -0.028 0.000 1.056 112 A CA -0.587 51.434 52.037 -0.028 0.000 0.757 112 A CB -1.244 17.746 19.000 -0.016 0.000 0.979 112 A HN 0.412 nan 8.150 nan 0.000 0.508 113 P HA 0.218 nan 4.420 nan 0.000 0.275 113 P C 0.502 177.796 177.300 -0.009 0.000 1.227 113 P CA -0.441 62.649 63.100 -0.017 0.000 0.781 113 P CB 0.928 32.623 31.700 -0.008 0.000 0.906 114 K N 1.805 122.200 120.400 -0.007 0.000 2.001 114 K HA -0.177 4.132 4.320 -0.018 0.000 0.214 114 K C 1.464 178.063 176.600 -0.001 0.000 1.050 114 K CA 2.024 58.308 56.287 -0.005 0.000 0.934 114 K CB -0.214 32.284 32.500 -0.004 0.000 0.718 114 K HN 0.596 nan 8.250 nan 0.000 0.443 115 N N -0.839 117.862 118.700 0.001 0.000 2.336 115 N HA 0.012 4.741 4.740 -0.018 0.000 0.189 115 N C 0.854 176.368 175.510 0.006 0.000 1.113 115 N CA 1.020 54.072 53.050 0.004 0.000 0.858 115 N CB 0.993 39.484 38.487 0.005 0.000 0.970 115 N HN 0.341 nan 8.380 nan 0.000 0.471 116 G N -0.440 108.364 108.800 0.006 0.000 2.176 116 G HA2 -0.247 3.702 3.960 -0.018 0.000 0.232 116 G HA3 -0.247 3.702 3.960 -0.018 0.000 0.232 116 G C -0.329 174.578 174.900 0.013 0.000 0.986 116 G CA 0.146 45.250 45.100 0.007 0.000 0.643 116 G HN 0.591 nan 8.290 nan 0.000 0.522 117 Q N 0.485 120.295 119.800 0.018 0.000 2.303 117 Q HA 0.766 5.095 4.340 -0.018 0.000 0.267 117 Q C 0.122 176.146 176.000 0.040 0.000 1.011 117 Q CA 0.373 56.194 55.803 0.031 0.000 0.740 117 Q CB 1.257 30.017 28.738 0.036 0.000 1.250 117 Q HN 1.135 nan 8.270 nan 0.000 0.458 118 A N 2.726 125.572 122.820 0.044 0.000 2.386 118 A HA 0.487 4.796 4.320 -0.018 0.000 0.248 118 A C -0.461 177.194 177.584 0.118 0.000 1.082 118 A CA -0.403 51.667 52.037 0.055 0.000 0.789 118 A CB 0.597 19.616 19.000 0.031 0.000 1.025 118 A HN 0.568 nan 8.150 nan 0.000 0.490 119 V N 2.174 122.178 119.914 0.149 0.000 2.372 119 V HA 0.591 4.700 4.120 -0.018 0.000 0.261 119 V C 0.853 177.220 176.094 0.455 0.000 1.055 119 V CA 0.936 63.385 62.300 0.248 0.000 0.930 119 V CB -0.238 31.714 31.823 0.215 0.000 1.031 119 V HN 1.325 nan 8.190 nan 0.000 0.479 120 G N 2.948 112.035 108.800 0.478 0.000 2.495 120 G HA2 0.641 4.591 3.960 -0.018 0.000 0.294 120 G HA3 0.641 4.591 3.960 -0.018 0.000 0.294 120 G C -1.126 174.107 174.900 0.555 0.000 1.397 120 G CA -0.192 45.266 45.100 0.597 0.000 0.790 120 G HN 0.580 nan 8.290 nan 0.000 0.486 121 T N -0.383 114.510 114.554 0.565 0.000 2.942 121 T HA 0.425 4.764 4.350 -0.018 0.000 0.327 121 T C -0.941 173.981 174.700 0.371 0.000 1.360 121 T CA -0.711 61.688 62.100 0.498 0.000 1.055 121 T CB 1.516 70.671 68.868 0.477 0.000 1.261 121 T HN 0.755 nan 8.240 nan 0.000 0.485 122 N N 1.845 120.661 118.700 0.193 0.000 2.482 122 N HA 0.400 5.129 4.740 -0.018 0.000 0.260 122 N C -0.224 174.984 175.510 -0.504 0.000 1.236 122 N CA 0.330 53.070 53.050 -0.516 0.000 0.938 122 N CB 1.071 39.154 38.487 -0.672 0.000 1.128 122 N HN 0.860 nan 8.380 nan 0.000 0.448 123 T N -0.500 113.677 114.554 -0.628 0.000 2.812 123 T HA 0.367 4.706 4.350 -0.018 0.000 0.294 123 T C 1.432 175.841 174.700 -0.485 0.000 1.159 123 T CA -0.823 60.992 62.100 -0.474 0.000 1.008 123 T CB 0.762 69.461 68.868 -0.282 0.000 1.289 123 T HN 0.295 nan 8.240 nan 0.000 0.514 124 I N 0.765 121.132 120.570 -0.339 0.000 2.676 124 I HA 0.220 4.379 4.170 -0.018 0.000 0.259 124 I C 1.378 177.407 176.117 -0.147 0.000 1.194 124 I CA 1.517 62.675 61.300 -0.236 0.000 1.473 124 I CB -0.904 37.006 38.000 -0.150 0.000 1.096 124 I HN 1.009 nan 8.210 nan 0.000 0.443 125 G N -1.517 107.187 108.800 -0.161 0.000 2.489 125 G HA2 0.170 4.119 3.960 -0.018 0.000 0.305 125 G HA3 0.170 4.119 3.960 -0.018 0.000 0.305 125 G C 0.201 175.037 174.900 -0.107 0.000 1.311 125 G CA 0.040 45.072 45.100 -0.112 0.000 0.813 125 G HN -0.157 nan 8.290 nan 0.000 0.480 126 S N -0.545 115.128 115.700 -0.045 0.000 2.382 126 S HA -0.091 4.369 4.470 -0.018 0.000 0.228 126 S C 2.592 177.142 174.600 -0.084 0.000 1.027 126 S CA 1.966 60.154 58.200 -0.020 0.000 0.991 126 S CB -0.275 62.946 63.200 0.034 0.000 0.823 126 S HN 0.579 nan 8.310 nan 0.000 0.469 127 S N 0.820 116.471 115.700 -0.082 0.000 2.359 127 S HA -0.189 4.270 4.470 -0.018 0.000 0.223 127 S C 1.959 176.474 174.600 -0.141 0.000 1.039 127 S CA 1.631 59.755 58.200 -0.126 0.000 1.042 127 S CB -0.346 62.820 63.200 -0.057 0.000 0.915 127 S HN 0.662 nan 8.310 nan 0.000 0.439 128 E N 0.182 120.323 120.200 -0.100 0.000 2.106 128 E HA -0.087 4.252 4.350 -0.018 0.000 0.192 128 E C 2.081 178.586 176.600 -0.158 0.000 0.984 128 E CA 0.906 57.245 56.400 -0.102 0.000 0.806 128 E CB -0.285 29.358 29.700 -0.095 0.000 0.750 128 E HN 0.523 nan 8.360 nan 0.000 0.458 129 A N 0.584 123.321 122.820 -0.140 0.000 1.902 129 A HA -0.186 4.123 4.320 -0.018 0.000 0.217 129 A C 2.479 179.961 177.584 -0.169 0.000 1.181 129 A CA 1.365 53.339 52.037 -0.105 0.000 0.623 129 A CB -0.920 18.069 19.000 -0.018 0.000 0.818 129 A HN 0.514 nan 8.150 nan 0.000 0.443 130 C N -0.578 118.555 119.300 -0.279 0.000 2.413 130 C HA -0.172 4.277 4.460 -0.018 0.000 0.277 130 C C 2.928 177.456 174.990 -0.769 0.000 1.228 130 C CA 1.388 60.028 59.018 -0.630 0.000 1.731 130 C CB -1.087 26.028 27.740 -1.042 0.000 2.042 130 C HN 0.606 nan 8.230 nan 0.000 0.468 131 M N 0.788 120.063 119.600 -0.542 0.000 2.113 131 M HA -0.201 4.268 4.480 -0.018 0.000 0.255 131 M C 2.088 178.123 176.300 -0.442 0.000 1.073 131 M CA 1.946 56.979 55.300 -0.446 0.000 1.091 131 M CB -1.756 30.762 32.600 -0.138 0.000 1.309 131 M HN 0.401 nan 8.290 nan 0.000 0.407 132 L N -0.584 120.461 121.223 -0.295 0.000 2.012 132 L HA -0.140 4.189 4.340 -0.018 0.000 0.210 132 L C 2.812 179.795 176.870 0.189 0.000 1.073 132 L CA 1.563 56.302 54.840 -0.170 0.000 0.748 132 L CB -1.604 40.277 42.059 -0.297 0.000 0.891 132 L HN 0.435 nan 8.230 nan 0.000 0.431 133 G N -0.268 108.540 108.800 0.015 0.000 2.442 133 G HA2 -0.193 3.756 3.960 -0.018 0.000 0.219 133 G HA3 -0.193 3.756 3.960 -0.018 0.000 0.219 133 G C 1.575 176.410 174.900 -0.109 0.000 1.141 133 G CA 0.779 45.883 45.100 0.008 0.000 0.763 133 G HN 0.502 nan 8.290 nan 0.000 0.554 134 G N 0.531 109.073 108.800 -0.431 0.000 2.418 134 G HA2 -0.184 3.765 3.960 -0.018 0.000 0.217 134 G HA3 -0.184 3.765 3.960 -0.018 0.000 0.217 134 G C 1.861 176.647 174.900 -0.189 0.000 1.158 134 G CA 0.941 45.614 45.100 -0.711 0.000 0.771 134 G HN 0.413 nan 8.290 nan 0.000 0.545 135 M N 0.543 120.099 119.600 -0.074 0.000 2.132 135 M HA 0.054 4.523 4.480 -0.018 0.000 0.263 135 M C 3.043 179.521 176.300 0.297 0.000 1.065 135 M CA 1.280 56.663 55.300 0.139 0.000 1.122 135 M CB -0.114 32.504 32.600 0.030 0.000 1.365 135 M HN 0.324 nan 8.290 nan 0.000 0.411 136 A N 0.155 123.151 122.820 0.294 0.000 1.933 136 A HA -0.196 4.113 4.320 -0.018 0.000 0.218 136 A C 2.103 179.905 177.584 0.363 0.000 1.175 136 A CA 1.547 53.765 52.037 0.301 0.000 0.628 136 A CB -0.610 18.660 19.000 0.449 0.000 0.814 136 A HN 0.452 nan 8.150 nan 0.000 0.444 137 M N -0.890 118.905 119.600 0.325 0.000 2.065 137 M HA -0.204 4.265 4.480 -0.018 0.000 0.259 137 M C 2.373 178.889 176.300 0.360 0.000 1.071 137 M CA 2.183 57.658 55.300 0.291 0.000 1.109 137 M CB -0.392 32.314 32.600 0.177 0.000 1.313 137 M HN 0.431 nan 8.290 nan 0.000 0.408 138 K N -0.356 120.289 120.400 0.409 0.000 2.152 138 K HA -0.212 4.097 4.320 -0.018 0.000 0.206 138 K C 1.972 178.891 176.600 0.531 0.000 1.048 138 K CA 1.404 57.965 56.287 0.456 0.000 0.933 138 K CB -0.107 32.704 32.500 0.517 0.000 0.721 138 K HN 0.500 nan 8.250 nan 0.000 0.447 139 W N 0.973 122.422 121.300 0.249 0.000 2.409 139 W HA -0.094 4.555 4.660 -0.018 0.000 0.299 139 W C 2.147 178.777 176.519 0.184 0.000 1.203 139 W CA 0.639 58.100 57.345 0.192 0.000 1.298 139 W CB -0.089 29.430 29.460 0.099 0.000 1.127 139 W HN 0.145 nan 8.180 nan 0.000 0.528 140 R N -0.713 120.042 120.500 0.424 0.000 2.091 140 R HA -0.243 4.086 4.340 -0.018 0.000 0.238 140 R C 1.981 178.443 176.300 0.271 0.000 1.136 140 R CA 2.209 58.485 56.100 0.293 0.000 0.959 140 R CB -1.140 29.321 30.300 0.268 0.000 0.856 140 R HN 0.262 nan 8.270 nan 0.000 0.437 141 W N 1.521 122.892 121.300 0.117 0.000 2.379 141 W HA -0.119 4.530 4.660 -0.018 0.000 0.307 141 W C 2.189 178.726 176.519 0.030 0.000 1.200 141 W CA 1.011 58.401 57.345 0.076 0.000 1.297 141 W CB -0.167 29.347 29.460 0.089 0.000 1.140 141 W HN -0.138 nan 8.180 nan 0.000 0.507 142 R N 0.661 121.261 120.500 0.166 0.000 2.113 142 R HA -0.216 4.113 4.340 -0.018 0.000 0.244 142 R C 2.238 178.390 176.300 -0.246 0.000 1.142 142 R CA 2.174 58.150 56.100 -0.206 0.000 0.953 142 R CB -0.469 29.719 30.300 -0.185 0.000 0.860 142 R HN 0.267 nan 8.270 nan 0.000 0.438 143 K N -0.279 120.059 120.400 -0.103 0.000 2.062 143 K HA -0.093 4.216 4.320 -0.018 0.000 0.205 143 K C 2.244 178.784 176.600 -0.100 0.000 1.051 143 K CA 0.885 57.127 56.287 -0.075 0.000 0.941 143 K CB -0.086 32.425 32.500 0.018 0.000 0.719 143 K HN 0.163 nan 8.250 nan 0.000 0.440 144 R N 0.295 120.739 120.500 -0.094 0.000 2.080 144 R HA -0.057 4.272 4.340 -0.018 0.000 0.236 144 R C 2.419 178.607 176.300 -0.187 0.000 1.137 144 R CA 1.420 57.459 56.100 -0.101 0.000 0.943 144 R CB -0.181 30.087 30.300 -0.054 0.000 0.846 144 R HN 0.163 nan 8.270 nan 0.000 0.431 145 M N 0.382 119.768 119.600 -0.357 0.000 2.108 145 M HA -0.169 4.300 4.480 -0.018 0.000 0.261 145 M C 1.961 178.092 176.300 -0.281 0.000 1.066 145 M CA 1.625 56.674 55.300 -0.418 0.000 1.107 145 M CB -0.798 31.314 32.600 -0.814 0.000 1.356 145 M HN 0.198 nan 8.290 nan 0.000 0.406 146 E N 0.175 120.221 120.200 -0.258 0.000 2.085 146 E HA -0.159 4.180 4.350 -0.018 0.000 0.194 146 E C 2.008 178.537 176.600 -0.117 0.000 0.994 146 E CA 1.395 57.693 56.400 -0.170 0.000 0.801 146 E CB -0.048 29.564 29.700 -0.147 0.000 0.743 146 E HN 0.513 nan 8.360 nan 0.000 0.453 147 A N 0.699 123.455 122.820 -0.105 0.000 2.019 147 A HA -0.046 4.263 4.320 -0.018 0.000 0.219 147 A C 2.132 179.676 177.584 -0.067 0.000 1.164 147 A CA 1.505 53.499 52.037 -0.071 0.000 0.644 147 A CB -0.244 18.722 19.000 -0.056 0.000 0.805 147 A HN 0.281 nan 8.150 nan 0.000 0.449 148 A N -1.416 121.353 122.820 -0.085 0.000 2.307 148 A HA 0.445 4.754 4.320 -0.018 0.000 0.218 148 A C 1.532 179.075 177.584 -0.068 0.000 1.228 148 A CA 0.892 52.887 52.037 -0.070 0.000 0.857 148 A CB -1.020 17.934 19.000 -0.075 0.000 0.897 148 A HN 1.827 nan 8.150 nan 0.000 0.495 149 G N 0.318 109.072 108.800 -0.077 0.000 2.338 149 G HA2 -0.253 3.696 3.960 -0.018 0.000 0.296 149 G HA3 -0.253 3.696 3.960 -0.018 0.000 0.296 149 G C -0.083 174.775 174.900 -0.070 0.000 1.040 149 G CA 0.783 45.843 45.100 -0.067 0.000 1.004 149 G HN 0.602 nan 8.290 nan 0.000 0.509 150 K N -0.303 120.036 120.400 -0.101 0.000 2.385 150 K HA 0.500 4.809 4.320 -0.018 0.000 0.248 150 K C -2.666 173.863 176.600 -0.118 0.000 0.955 150 K CA -2.232 53.999 56.287 -0.094 0.000 0.816 150 K CB 2.103 34.547 32.500 -0.094 0.000 1.250 150 K HN -0.066 nan 8.250 nan 0.000 0.434 151 P HA -0.044 nan 4.420 nan 0.000 0.262 151 P C 0.128 177.384 177.300 -0.075 0.000 1.182 151 P CA 0.251 63.328 63.100 -0.039 0.000 0.761 151 P CB 0.331 32.044 31.700 0.021 0.000 0.795 152 T N -2.563 111.949 114.554 -0.070 0.000 3.228 152 T HA 0.078 4.417 4.350 -0.018 0.000 0.278 152 T C 0.595 175.450 174.700 0.257 0.000 1.014 152 T CA -0.276 61.780 62.100 -0.073 0.000 0.904 152 T CB -0.380 68.338 68.868 -0.250 0.000 1.110 152 T HN 0.373 nan 8.240 nan 0.000 0.541 153 D N 0.883 121.410 120.400 0.212 0.000 2.389 153 D HA 0.041 4.670 4.640 -0.018 0.000 0.206 153 D C 0.796 177.198 176.300 0.170 0.000 1.055 153 D CA -0.127 53.971 54.000 0.164 0.000 0.856 153 D CB 0.155 41.008 40.800 0.088 0.000 0.957 153 D HN 0.324 nan 8.370 nan 0.000 0.509 154 K N 1.671 122.206 120.400 0.225 0.000 3.167 154 K HA 0.254 4.563 4.320 -0.018 0.000 0.208 154 K C -2.521 174.110 176.600 0.051 0.000 1.159 154 K CA -1.412 54.954 56.287 0.131 0.000 1.018 154 K CB 1.572 34.141 32.500 0.114 0.000 0.927 154 K HN 0.169 nan 8.250 nan 0.000 0.476 155 P HA -0.025 nan 4.420 nan 0.000 0.268 155 P C -1.016 176.103 177.300 -0.303 0.000 1.205 155 P CA -0.029 62.738 63.100 -0.555 0.000 0.771 155 P CB 0.637 31.917 31.700 -0.700 0.000 0.858 156 N N 1.929 120.433 118.700 -0.328 0.000 2.469 156 N HA 0.600 5.329 4.740 -0.018 0.000 0.286 156 N C -1.400 174.021 175.510 -0.148 0.000 1.275 156 N CA -1.000 51.951 53.050 -0.164 0.000 0.790 156 N CB 1.232 39.660 38.487 -0.097 0.000 1.446 156 N HN 0.213 nan 8.380 nan 0.000 0.501 157 L N 1.106 122.286 121.223 -0.072 0.000 2.386 157 L HA 0.640 4.969 4.340 -0.018 0.000 0.271 157 L C -1.491 175.324 176.870 -0.091 0.000 0.993 157 L CA -0.883 53.920 54.840 -0.062 0.000 0.819 157 L CB 1.861 43.943 42.059 0.038 0.000 1.294 157 L HN 0.548 nan 8.230 nan 0.000 0.414 158 V N 4.034 123.873 119.914 -0.124 0.000 2.495 158 V HA 0.695 4.804 4.120 -0.018 0.000 0.298 158 V C -0.084 175.916 176.094 -0.157 0.000 1.031 158 V CA -0.371 61.855 62.300 -0.122 0.000 0.871 158 V CB 1.677 33.428 31.823 -0.119 0.000 0.988 158 V HN 1.008 nan 8.190 nan 0.000 0.432 159 C N 2.228 121.444 119.300 -0.140 0.000 3.275 159 C HA 0.902 5.351 4.460 -0.018 0.000 0.340 159 C C 0.432 175.366 174.990 -0.094 0.000 1.366 159 C CA -0.160 58.756 59.018 -0.169 0.000 1.227 159 C CB 1.061 28.625 27.740 -0.292 0.000 1.512 159 C HN 1.052 nan 8.230 nan 0.000 0.461 160 G N -0.191 108.571 108.800 -0.064 0.000 2.695 160 G HA2 0.754 4.703 3.960 -0.018 0.000 0.213 160 G HA3 0.754 4.703 3.960 -0.018 0.000 0.213 160 G C -2.468 172.454 174.900 0.036 0.000 1.406 160 G CA -0.902 44.201 45.100 0.005 0.000 1.049 160 G HN 0.822 nan 8.290 nan 0.000 0.573 161 P HA 0.122 nan 4.420 nan 0.000 0.252 161 P C 0.414 177.888 177.300 0.291 0.000 1.694 161 P CA -0.082 63.105 63.100 0.145 0.000 1.163 161 P CB -0.334 31.413 31.700 0.078 0.000 1.934 162 V N 0.183 120.249 119.914 0.254 0.000 3.003 162 V HA 0.215 4.324 4.120 -0.018 0.000 0.305 162 V C 0.788 177.133 176.094 0.419 0.000 1.078 162 V CA -0.803 61.668 62.300 0.286 0.000 1.083 162 V CB 0.388 32.330 31.823 0.198 0.000 1.039 162 V HN 0.280 nan 8.190 nan 0.000 0.481 163 Q N 1.086 121.102 119.800 0.359 0.000 2.421 163 Q HA 0.177 4.506 4.340 -0.018 0.000 0.255 163 Q C 1.041 177.208 176.000 0.279 0.000 1.013 163 Q CA 0.178 56.111 55.803 0.217 0.000 0.895 163 Q CB 1.051 29.843 28.738 0.090 0.000 1.271 163 Q HN 0.920 nan 8.270 nan 0.000 0.460 164 I N 2.319 122.949 120.570 0.101 0.000 2.399 164 I HA -0.374 3.785 4.170 -0.018 0.000 0.254 164 I C 2.304 178.471 176.117 0.084 0.000 1.146 164 I CA 1.520 62.858 61.300 0.063 0.000 1.412 164 I CB -0.030 37.803 38.000 -0.278 0.000 1.076 164 I HN 0.886 nan 8.210 nan 0.000 0.432 165 C N -0.729 118.552 119.300 -0.031 0.000 2.411 165 C HA -0.192 4.257 4.460 -0.018 0.000 0.279 165 C C 2.323 177.215 174.990 -0.162 0.000 1.288 165 C CA 0.174 59.099 59.018 -0.155 0.000 1.764 165 C CB -2.117 25.435 27.740 -0.313 0.000 1.974 165 C HN 0.701 nan 8.230 nan 0.000 0.498 166 W N 0.080 121.438 121.300 0.098 0.000 2.467 166 W HA 0.054 4.703 4.660 -0.018 0.000 0.275 166 W C 2.936 179.482 176.519 0.046 0.000 1.239 166 W CA 1.107 58.499 57.345 0.078 0.000 1.266 166 W CB -0.575 28.881 29.460 -0.006 0.000 1.112 166 W HN 0.484 nan 8.180 nan 0.000 0.576 167 H N 0.292 119.488 119.070 0.211 0.000 2.395 167 H HA -0.049 4.496 4.556 -0.018 0.000 0.299 167 H C 1.883 177.186 175.328 -0.043 0.000 1.070 167 H CA 1.315 57.419 56.048 0.093 0.000 1.356 167 H CB -0.061 29.728 29.762 0.045 0.000 1.401 167 H HN 0.224 nan 8.280 nan 0.000 0.524 168 K N 0.443 120.837 120.400 -0.011 0.000 1.985 168 K HA -0.151 4.158 4.320 -0.018 0.000 0.210 168 K C 2.107 178.523 176.600 -0.307 0.000 1.047 168 K CA 1.280 57.312 56.287 -0.425 0.000 0.932 168 K CB -0.382 31.908 32.500 -0.349 0.000 0.716 168 K HN 0.057 nan 8.250 nan 0.000 0.439 169 F N 1.968 121.896 119.950 -0.036 0.000 2.087 169 F HA -0.339 4.177 4.527 -0.018 0.000 0.299 169 F C 2.154 178.156 175.800 0.337 0.000 1.100 169 F CA 1.771 59.922 58.000 0.252 0.000 1.226 169 F CB -0.620 38.442 39.000 0.102 0.000 0.983 169 F HN 0.036 nan 8.300 nan 0.000 0.479 170 A N 0.079 122.914 122.820 0.026 0.000 1.877 170 A HA -0.205 4.104 4.320 -0.018 0.000 0.216 170 A C 2.259 179.784 177.584 -0.099 0.000 1.186 170 A CA 1.888 53.869 52.037 -0.094 0.000 0.620 170 A CB -0.858 18.173 19.000 0.052 0.000 0.822 170 A HN 0.424 nan 8.150 nan 0.000 0.443 171 R N -1.381 119.065 120.500 -0.089 0.000 2.083 171 R HA -0.149 4.180 4.340 -0.018 0.000 0.237 171 R C 1.961 178.285 176.300 0.039 0.000 1.137 171 R CA 1.908 57.977 56.100 -0.051 0.000 0.951 171 R CB -0.701 29.550 30.300 -0.081 0.000 0.851 171 R HN 0.591 nan 8.270 nan 0.000 0.434 172 Y N -1.395 118.837 120.300 -0.114 0.000 2.181 172 Y HA -0.185 4.354 4.550 -0.019 0.000 0.288 172 Y C 1.481 177.083 175.900 -0.495 0.000 1.146 172 Y CA 0.424 58.305 58.100 -0.364 0.000 1.164 172 Y CB -0.477 37.657 38.460 -0.543 0.000 0.982 172 Y HN 0.223 nan 8.280 nan 0.000 0.515 173 W N 0.730 121.972 121.300 -0.098 0.000 3.102 173 W HA 0.162 4.811 4.660 -0.019 0.000 0.401 173 W C -0.370 176.066 176.519 -0.139 0.000 1.070 173 W CA -0.128 57.132 57.345 -0.142 0.000 1.921 173 W CB -0.096 29.185 29.460 -0.298 0.000 1.118 173 W HN 0.119 nan 8.180 nan 0.000 0.647 174 D N 0.786 121.196 120.400 0.017 0.000 2.697 174 D HA -0.150 4.479 4.640 -0.018 0.000 0.238 174 D C -0.340 175.960 176.300 0.000 0.000 1.152 174 D CA 0.820 54.829 54.000 0.015 0.000 0.666 174 D CB -1.603 39.220 40.800 0.039 0.000 1.037 174 D HN -0.111 nan 8.370 nan 0.000 0.423 175 V N 0.280 120.165 119.914 -0.049 0.000 2.555 175 V HA 0.252 4.361 4.120 -0.018 0.000 0.302 175 V C 0.668 176.747 176.094 -0.024 0.000 1.038 175 V CA -0.932 61.340 62.300 -0.046 0.000 0.887 175 V CB 2.241 34.043 31.823 -0.035 0.000 0.991 175 V HN 0.151 nan 8.190 nan 0.000 0.434 176 E N 4.294 124.478 120.200 -0.026 0.000 2.257 176 E HA 0.188 4.527 4.350 -0.018 0.000 0.278 176 E C -0.826 175.769 176.600 -0.009 0.000 1.049 176 E CA -0.502 55.890 56.400 -0.013 0.000 0.876 176 E CB 0.862 30.552 29.700 -0.017 0.000 1.035 176 E HN 0.557 nan 8.360 nan 0.000 0.419 177 L N 6.315 127.539 121.223 0.000 0.000 2.315 177 L HA 0.228 4.557 4.340 -0.018 0.000 0.283 177 L C -0.306 176.550 176.870 -0.024 0.000 1.089 177 L CA -0.003 54.830 54.840 -0.011 0.000 0.833 177 L CB 0.330 42.371 42.059 -0.031 0.000 1.170 177 L HN 0.716 nan 8.230 nan 0.000 0.442 178 R N 4.245 124.722 120.500 -0.039 0.000 2.755 178 R HA 0.175 4.504 4.340 -0.018 0.000 0.268 178 R C -0.268 176.003 176.300 -0.049 0.000 1.295 178 R CA -0.313 55.764 56.100 -0.038 0.000 1.379 178 R CB 0.646 30.920 30.300 -0.043 0.000 1.170 178 R HN 0.540 nan 8.270 nan 0.000 0.584 179 E N 3.049 123.227 120.200 -0.037 0.000 2.180 179 E HA 0.070 4.409 4.350 -0.018 0.000 0.283 179 E C -0.505 176.083 176.600 -0.019 0.000 1.061 179 E CA -0.714 55.666 56.400 -0.033 0.000 0.861 179 E CB 0.592 30.286 29.700 -0.010 0.000 1.056 179 E HN 0.268 nan 8.360 nan 0.000 0.407 180 I N 8.558 129.113 120.570 -0.025 0.000 2.505 180 I HA 0.094 4.253 4.170 -0.018 0.000 0.287 180 I C -1.879 174.227 176.117 -0.019 0.000 1.104 180 I CA -2.042 59.246 61.300 -0.021 0.000 1.387 180 I CB 0.473 38.463 38.000 -0.017 0.000 1.404 180 I HN 0.515 nan 8.210 nan 0.000 0.528 181 P HA 0.138 nan 4.420 nan 0.000 0.271 181 P C -0.510 176.754 177.300 -0.060 0.000 1.218 181 P CA -0.418 62.662 63.100 -0.033 0.000 0.780 181 P CB 0.592 32.276 31.700 -0.028 0.000 0.901 182 M N 2.672 122.224 119.600 -0.080 0.000 2.243 182 M HA 0.283 4.752 4.480 -0.018 0.000 0.341 182 M C 0.878 177.116 176.300 -0.103 0.000 1.130 182 M CA 0.521 55.755 55.300 -0.110 0.000 1.162 182 M CB 0.291 32.814 32.600 -0.128 0.000 1.497 182 M HN 0.386 nan 8.290 nan 0.000 0.456 183 R N 1.114 121.539 120.500 -0.124 0.000 2.643 183 R HA 0.635 4.964 4.340 -0.018 0.000 0.269 183 R C -3.235 173.000 176.300 -0.107 0.000 1.037 183 R CA -1.931 54.110 56.100 -0.099 0.000 0.894 183 R CB 0.232 30.483 30.300 -0.083 0.000 1.238 183 R HN 0.208 nan 8.270 nan 0.000 0.459 184 P HA 0.031 nan 4.420 nan 0.000 0.265 184 P C 0.720 177.975 177.300 -0.076 0.000 1.187 184 P CA 1.534 64.594 63.100 -0.066 0.000 0.766 184 P CB 0.743 32.416 31.700 -0.043 0.000 0.820 185 G N 1.887 110.645 108.800 -0.069 0.000 2.284 185 G HA2 -0.325 3.624 3.960 -0.018 0.000 0.261 185 G HA3 -0.325 3.624 3.960 -0.018 0.000 0.261 185 G C 0.313 175.121 174.900 -0.153 0.000 0.997 185 G CA 0.477 45.539 45.100 -0.064 0.000 0.621 185 G HN 0.650 nan 8.290 nan 0.000 0.534 186 Q N -0.122 119.529 119.800 -0.249 0.000 3.090 186 Q HA 0.653 4.982 4.340 -0.018 0.000 0.241 186 Q C 1.083 176.754 176.000 -0.549 0.000 0.958 186 Q CA -0.460 55.044 55.803 -0.499 0.000 0.715 186 Q CB 0.275 28.814 28.738 -0.331 0.000 1.298 186 Q HN 0.350 nan 8.270 nan 0.000 0.468 187 L N 2.417 123.241 121.223 -0.665 0.000 2.591 187 L HA 0.231 4.560 4.340 -0.018 0.000 0.228 187 L C -0.071 176.686 176.870 -0.188 0.000 1.133 187 L CA 0.164 54.816 54.840 -0.314 0.000 0.880 187 L CB -0.151 41.853 42.059 -0.092 0.000 1.033 187 L HN 0.412 nan 8.230 nan 0.000 0.450 188 F N -2.622 117.341 119.950 0.022 0.000 2.661 188 F HA 0.528 5.044 4.527 -0.018 0.000 0.347 188 F C 0.038 175.848 175.800 0.018 0.000 1.086 188 F CA -1.790 56.225 58.000 0.025 0.000 1.016 188 F CB 0.713 39.739 39.000 0.043 0.000 1.368 188 F HN -0.329 nan 8.300 nan 0.000 0.505 189 M N 3.051 122.821 119.600 0.284 0.000 2.143 189 M HA 0.223 4.692 4.480 -0.018 0.000 0.348 189 M C -1.200 175.255 176.300 0.259 0.000 1.375 189 M CA -0.280 55.124 55.300 0.174 0.000 1.124 189 M CB 0.099 32.749 32.600 0.083 0.000 1.669 189 M HN 0.781 nan 8.290 nan 0.000 0.469 190 D N 5.521 126.051 120.400 0.216 0.000 2.269 190 D HA 0.397 5.026 4.640 -0.018 0.000 0.244 190 D C -2.593 173.772 176.300 0.108 0.000 0.992 190 D CA -1.802 52.331 54.000 0.222 0.000 0.894 190 D CB 1.078 42.018 40.800 0.232 0.000 1.248 190 D HN 0.281 nan 8.370 nan 0.000 0.468 191 P HA -0.166 nan 4.420 nan 0.000 0.218 191 P C 1.387 178.704 177.300 0.029 0.000 1.148 191 P CA 1.307 64.435 63.100 0.048 0.000 0.822 191 P CB 0.281 32.013 31.700 0.053 0.000 0.784 192 K N 0.025 120.450 120.400 0.042 0.000 1.985 192 K HA -0.125 4.184 4.320 -0.018 0.000 0.210 192 K C 2.223 178.829 176.600 0.010 0.000 1.047 192 K CA 1.486 57.791 56.287 0.029 0.000 0.932 192 K CB -0.216 32.305 32.500 0.034 0.000 0.716 192 K HN -0.061 nan 8.250 nan 0.000 0.439 193 R N 0.383 120.889 120.500 0.010 0.000 2.092 193 R HA -0.062 4.267 4.340 -0.018 0.000 0.231 193 R C 2.377 178.661 176.300 -0.027 0.000 1.119 193 R CA 1.496 57.592 56.100 -0.006 0.000 0.970 193 R CB -0.233 30.065 30.300 -0.004 0.000 0.864 193 R HN 0.326 nan 8.270 nan 0.000 0.440 194 M N 0.464 120.047 119.600 -0.028 0.000 2.073 194 M HA -0.241 4.228 4.480 -0.018 0.000 0.258 194 M C 1.659 177.884 176.300 -0.124 0.000 1.070 194 M CA 1.841 57.101 55.300 -0.066 0.000 1.103 194 M CB -0.063 32.504 32.600 -0.055 0.000 1.321 194 M HN 0.107 nan 8.290 nan 0.000 0.405 195 I N 0.623 121.118 120.570 -0.126 0.000 2.286 195 I HA -0.271 3.888 4.170 -0.018 0.000 0.248 195 I C 2.110 178.140 176.117 -0.145 0.000 1.115 195 I CA 1.658 62.835 61.300 -0.206 0.000 1.392 195 I CB -1.483 36.460 38.000 -0.094 0.000 1.065 195 I HN 0.441 nan 8.210 nan 0.000 0.418 196 E N 0.589 120.754 120.200 -0.058 0.000 2.209 196 E HA -0.177 4.163 4.350 -0.018 0.000 0.196 196 E C 2.081 178.660 176.600 -0.035 0.000 0.993 196 E CA 1.362 57.750 56.400 -0.021 0.000 0.819 196 E CB -0.052 29.645 29.700 -0.005 0.000 0.745 196 E HN 0.497 nan 8.360 nan 0.000 0.477 197 A N -0.282 122.496 122.820 -0.070 0.000 2.238 197 A HA 0.058 4.367 4.320 -0.018 0.000 0.210 197 A C 0.761 178.291 177.584 -0.090 0.000 1.179 197 A CA -0.132 51.867 52.037 -0.065 0.000 0.827 197 A CB 0.136 19.097 19.000 -0.065 0.000 0.856 197 A HN 0.201 nan 8.150 nan 0.000 0.488 198 C N 1.521 120.718 119.300 -0.171 0.000 2.463 198 C HA 0.605 5.054 4.460 -0.018 0.000 0.380 198 C C 0.169 175.119 174.990 -0.066 0.000 1.264 198 C CA -0.174 58.705 59.018 -0.231 0.000 2.161 198 C CB 0.276 27.665 27.740 -0.584 0.000 2.515 198 C HN 0.784 nan 8.230 nan 0.000 0.565 199 D N 0.327 120.753 120.400 0.043 0.000 2.921 199 D HA 0.222 4.851 4.640 -0.018 0.000 0.329 199 D C -0.019 176.414 176.300 0.221 0.000 1.293 199 D CA -0.622 53.492 54.000 0.189 0.000 0.964 199 D CB 0.112 40.997 40.800 0.142 0.000 1.435 199 D HN 0.393 nan 8.370 nan 0.000 0.548 200 E N -0.695 119.644 120.200 0.232 0.000 2.478 200 E HA 0.086 4.425 4.350 -0.018 0.000 0.198 200 E C 0.562 177.422 176.600 0.434 0.000 1.046 200 E CA 0.511 57.077 56.400 0.276 0.000 0.870 200 E CB -0.370 29.448 29.700 0.197 0.000 0.818 200 E HN 0.257 nan 8.360 nan 0.000 0.527 201 N N 0.262 119.156 118.700 0.323 0.000 2.205 201 N HA 0.024 4.753 4.740 -0.018 0.000 0.201 201 N C -0.410 175.009 175.510 -0.151 0.000 1.128 201 N CA 0.207 53.448 53.050 0.318 0.000 0.867 201 N CB 0.711 39.322 38.487 0.207 0.000 0.996 201 N HN 0.014 nan 8.380 nan 0.000 0.503 202 T N 2.178 116.703 114.554 -0.047 0.000 2.769 202 T HA 0.119 4.458 4.350 -0.018 0.000 0.293 202 T C 1.940 176.491 174.700 -0.248 0.000 0.931 202 T CA -0.207 61.802 62.100 -0.152 0.000 1.139 202 T CB 0.400 69.235 68.868 -0.056 0.000 0.881 202 T HN 0.236 nan 8.240 nan 0.000 0.532 203 I N 1.056 121.385 120.570 -0.401 0.000 2.761 203 I HA 0.426 4.585 4.170 -0.018 0.000 0.261 203 I C 0.988 177.081 176.117 -0.041 0.000 1.198 203 I CA 0.116 61.222 61.300 -0.323 0.000 1.482 203 I CB -0.001 37.820 38.000 -0.299 0.000 1.100 203 I HN 0.648 nan 8.210 nan 0.000 0.445 204 G N 0.074 108.836 108.800 -0.062 0.000 2.325 204 G HA2 0.419 4.368 3.960 -0.018 0.000 0.297 204 G HA3 0.419 4.368 3.960 -0.018 0.000 0.297 204 G C -1.681 173.168 174.900 -0.084 0.000 1.448 204 G CA -0.531 44.552 45.100 -0.029 0.000 0.838 204 G HN -0.076 nan 8.290 nan 0.000 0.579 205 V N 0.010 119.875 119.914 -0.082 0.000 2.472 205 V HA 0.604 4.713 4.120 -0.018 0.000 0.290 205 V C 0.002 176.004 176.094 -0.153 0.000 1.037 205 V CA -0.649 61.578 62.300 -0.122 0.000 0.908 205 V CB 1.642 33.406 31.823 -0.098 0.000 0.985 205 V HN 0.668 nan 8.190 nan 0.000 0.454 206 V N 7.261 127.025 119.914 -0.251 0.000 2.284 206 V HA 0.326 4.435 4.120 -0.018 0.000 0.274 206 V C -2.317 173.630 176.094 -0.245 0.000 1.023 206 V CA -1.747 60.356 62.300 -0.328 0.000 0.808 206 V CB 1.402 32.773 31.823 -0.754 0.000 1.035 206 V HN 0.761 nan 8.190 nan 0.000 0.445 207 P HA 0.235 nan 4.420 nan 0.000 0.271 207 P C -0.135 177.134 177.300 -0.051 0.000 1.218 207 P CA 0.042 63.098 63.100 -0.073 0.000 0.780 207 P CB 0.538 32.216 31.700 -0.037 0.000 0.901 208 T N 3.235 117.790 114.554 0.001 0.000 2.743 208 T HA 0.280 4.619 4.350 -0.018 0.000 0.292 208 T C -0.421 174.337 174.700 0.096 0.000 0.972 208 T CA 0.031 62.163 62.100 0.053 0.000 0.967 208 T CB -0.309 68.602 68.868 0.071 0.000 0.926 208 T HN 0.152 nan 8.240 nan 0.000 0.459 209 F N 3.655 123.542 119.950 -0.105 0.000 2.606 209 F HA 0.520 5.036 4.527 -0.019 0.000 0.347 209 F C 0.969 176.803 175.800 0.056 0.000 1.207 209 F CA -0.832 57.067 58.000 -0.168 0.000 1.306 209 F CB -0.398 38.313 39.000 -0.480 0.000 1.657 209 F HN 0.814 nan 8.300 nan 0.000 0.606 210 G N 2.490 111.257 108.800 -0.056 0.000 2.499 210 G HA2 -0.030 3.919 3.960 -0.018 0.000 0.474 210 G HA3 -0.030 3.919 3.960 -0.018 0.000 0.474 210 G C -1.151 173.748 174.900 -0.003 0.000 1.044 210 G CA -0.801 44.228 45.100 -0.119 0.000 1.316 210 G HN 0.312 nan 8.290 nan 0.000 0.617 211 V N 2.093 122.012 119.914 0.008 0.000 2.585 211 V HA 0.203 4.312 4.120 -0.018 0.000 0.296 211 V C 2.074 178.236 176.094 0.114 0.000 1.035 211 V CA 1.127 63.484 62.300 0.095 0.000 1.084 211 V CB 1.007 32.921 31.823 0.153 0.000 0.953 211 V HN 0.781 nan 8.190 nan 0.000 0.483 212 T N 4.178 118.751 114.554 0.031 0.000 2.684 212 T HA -0.205 4.134 4.350 -0.018 0.000 0.267 212 T C 1.470 176.165 174.700 -0.008 0.000 1.036 212 T CA 2.140 64.174 62.100 -0.110 0.000 1.148 212 T CB -0.359 68.230 68.868 -0.464 0.000 0.863 212 T HN 0.713 nan 8.240 nan 0.000 0.436 213 Y N 1.729 122.065 120.300 0.059 0.000 2.274 213 Y HA -0.097 4.442 4.550 -0.018 0.000 0.290 213 Y C 2.921 178.953 175.900 0.221 0.000 1.145 213 Y CA 1.239 59.404 58.100 0.108 0.000 1.203 213 Y CB -0.531 37.992 38.460 0.104 0.000 0.984 213 Y HN 0.419 nan 8.280 nan 0.000 0.533 214 T N -6.698 108.036 114.554 0.299 0.000 2.980 214 T HA 0.472 4.811 4.350 -0.018 0.000 0.252 214 T C 1.766 176.529 174.700 0.105 0.000 0.962 214 T CA 0.460 62.675 62.100 0.192 0.000 0.932 214 T CB 0.456 69.422 68.868 0.164 0.000 1.188 214 T HN 0.343 nan 8.240 nan 0.000 0.500 215 G N 2.103 110.951 108.800 0.080 0.000 2.217 215 G HA2 -0.233 3.716 3.960 -0.018 0.000 0.246 215 G HA3 -0.233 3.716 3.960 -0.018 0.000 0.246 215 G C 0.005 174.794 174.900 -0.184 0.000 0.990 215 G CA -0.083 44.997 45.100 -0.034 0.000 0.627 215 G HN 0.641 nan 8.290 nan 0.000 0.522 216 N N 0.179 118.808 118.700 -0.119 0.000 2.482 216 N HA 0.384 5.113 4.740 -0.018 0.000 0.260 216 N C -0.525 174.788 175.510 -0.328 0.000 1.236 216 N CA 0.093 53.013 53.050 -0.217 0.000 0.938 216 N CB 0.364 38.824 38.487 -0.045 0.000 1.128 216 N HN 0.121 nan 8.380 nan 0.000 0.448 217 Y N 0.679 120.687 120.300 -0.487 0.000 2.336 217 Y HA 0.104 4.642 4.550 -0.019 0.000 0.335 217 Y C 0.906 176.387 175.900 -0.698 0.000 1.046 217 Y CA -0.362 57.275 58.100 -0.772 0.000 1.198 217 Y CB 0.362 38.060 38.460 -1.270 0.000 1.182 217 Y HN 0.320 nan 8.280 nan 0.000 0.502 218 E N 3.700 123.778 120.200 -0.203 0.000 2.217 218 E HA 0.123 4.462 4.350 -0.018 0.000 0.279 218 E C -1.148 175.373 176.600 -0.133 0.000 1.068 218 E CA -0.269 56.045 56.400 -0.143 0.000 0.882 218 E CB 0.307 30.012 29.700 0.008 0.000 1.039 218 E HN 0.339 nan 8.360 nan 0.000 0.418 219 F N 5.159 125.137 119.950 0.046 0.000 2.471 219 F HA 0.148 4.664 4.527 -0.018 0.000 0.365 219 F C -1.406 174.406 175.800 0.020 0.000 1.095 219 F CA -2.058 55.978 58.000 0.060 0.000 1.174 219 F CB 0.676 39.680 39.000 0.008 0.000 1.105 219 F HN 0.447 nan 8.300 nan 0.000 0.535 220 P HA -0.209 nan 4.420 nan 0.000 0.216 220 P C 1.687 179.032 177.300 0.075 0.000 1.153 220 P CA 1.118 64.249 63.100 0.052 0.000 0.848 220 P CB 0.148 31.814 31.700 -0.056 0.000 0.787 221 Q N -0.143 119.695 119.800 0.064 0.000 2.061 221 Q HA -0.157 4.172 4.340 -0.018 0.000 0.204 221 Q C -0.688 175.358 176.000 0.077 0.000 0.984 221 Q CA 2.721 58.544 55.803 0.033 0.000 0.846 221 Q CB -1.658 27.066 28.738 -0.022 0.000 0.902 221 Q HN 0.198 nan 8.270 nan 0.000 0.421 222 P HA -0.147 nan 4.420 nan 0.000 0.218 222 P C 0.828 178.174 177.300 0.077 0.000 1.149 222 P CA 1.195 64.332 63.100 0.062 0.000 0.817 222 P CB -0.067 31.665 31.700 0.052 0.000 0.785 223 L N -1.697 119.577 121.223 0.085 0.000 2.056 223 L HA -0.202 4.127 4.340 -0.018 0.000 0.207 223 L C 2.730 179.641 176.870 0.068 0.000 1.078 223 L CA 1.455 56.332 54.840 0.062 0.000 0.749 223 L CB -1.444 40.643 42.059 0.046 0.000 0.901 223 L HN 0.132 nan 8.230 nan 0.000 0.433 224 H N 0.759 119.827 119.070 -0.002 0.000 2.390 224 H HA -0.197 4.348 4.556 -0.018 0.000 0.298 224 H C 1.625 176.960 175.328 0.012 0.000 1.106 224 H CA 2.071 58.117 56.048 -0.003 0.000 1.297 224 H CB 0.184 29.935 29.762 -0.020 0.000 1.375 224 H HN 0.386 nan 8.280 nan 0.000 0.509 225 D N 0.238 120.718 120.400 0.133 0.000 2.117 225 D HA -0.073 4.556 4.640 -0.018 0.000 0.198 225 D C 2.288 178.614 176.300 0.043 0.000 0.982 225 D CA 1.075 55.124 54.000 0.083 0.000 0.828 225 D CB -0.460 40.384 40.800 0.074 0.000 0.967 225 D HN 0.436 nan 8.370 nan 0.000 0.464 226 A N 0.967 123.811 122.820 0.041 0.000 1.908 226 A HA -0.135 4.174 4.320 -0.018 0.000 0.218 226 A C 2.389 180.003 177.584 0.050 0.000 1.181 226 A CA 0.964 53.026 52.037 0.041 0.000 0.627 226 A CB -0.810 18.204 19.000 0.023 0.000 0.818 226 A HN 0.203 nan 8.150 nan 0.000 0.445 227 L N -0.743 120.476 121.223 -0.008 0.000 2.141 227 L HA -0.161 4.168 4.340 -0.018 0.000 0.209 227 L C 2.027 178.912 176.870 0.025 0.000 1.094 227 L CA 1.177 56.014 54.840 -0.004 0.000 0.763 227 L CB -0.589 41.410 42.059 -0.099 0.000 0.908 227 L HN 0.299 nan 8.230 nan 0.000 0.437 228 D N 0.247 120.617 120.400 -0.050 0.000 2.097 228 D HA -0.188 4.441 4.640 -0.018 0.000 0.195 228 D C 2.143 178.464 176.300 0.034 0.000 0.989 228 D CA 1.152 55.138 54.000 -0.023 0.000 0.827 228 D CB 0.019 40.805 40.800 -0.024 0.000 0.966 228 D HN 0.127 nan 8.370 nan 0.000 0.456 229 K N -0.580 119.853 120.400 0.056 0.000 2.103 229 K HA -0.156 4.153 4.320 -0.018 0.000 0.207 229 K C 2.065 178.721 176.600 0.094 0.000 1.048 229 K CA 0.709 57.035 56.287 0.065 0.000 0.930 229 K CB -0.209 32.336 32.500 0.075 0.000 0.716 229 K HN 0.047 nan 8.250 nan 0.000 0.444 230 F N 1.757 121.697 119.950 -0.016 0.000 2.113 230 F HA -0.195 4.321 4.527 -0.018 0.000 0.297 230 F C 2.513 178.310 175.800 -0.006 0.000 1.103 230 F CA 1.858 59.853 58.000 -0.008 0.000 1.248 230 F CB -0.325 38.670 39.000 -0.009 0.000 0.999 230 F HN 0.105 nan 8.300 nan 0.000 0.475 231 Q N 0.304 120.137 119.800 0.055 0.000 2.170 231 Q HA -0.160 4.169 4.340 -0.018 0.000 0.203 231 Q C 2.129 178.074 176.000 -0.092 0.000 0.976 231 Q CA 1.533 57.313 55.803 -0.039 0.000 0.858 231 Q CB -0.350 28.408 28.738 0.033 0.000 0.907 231 Q HN 0.461 nan 8.270 nan 0.000 0.433 232 A N 0.968 123.752 122.820 -0.061 0.000 1.898 232 A HA -0.190 4.119 4.320 -0.018 0.000 0.216 232 A C 1.603 179.131 177.584 -0.093 0.000 1.181 232 A CA 1.684 53.687 52.037 -0.056 0.000 0.620 232 A CB -0.486 18.499 19.000 -0.025 0.000 0.819 232 A HN 0.504 nan 8.150 nan 0.000 0.442 233 D N -1.035 119.282 120.400 -0.138 0.000 2.183 233 D HA -0.063 4.566 4.640 -0.018 0.000 0.203 233 D C 1.967 178.144 176.300 -0.205 0.000 0.969 233 D CA 2.021 55.929 54.000 -0.152 0.000 0.842 233 D CB -0.181 40.531 40.800 -0.147 0.000 0.957 233 D HN 0.637 nan 8.370 nan 0.000 0.484 234 T N -4.984 109.377 114.554 -0.321 0.000 2.958 234 T HA 0.393 4.732 4.350 -0.018 0.000 0.256 234 T C 1.659 176.234 174.700 -0.209 0.000 0.983 234 T CA 0.767 62.673 62.100 -0.322 0.000 0.924 234 T CB 1.026 69.553 68.868 -0.567 0.000 1.136 234 T HN 0.160 nan 8.240 nan 0.000 0.506 235 G N 1.833 110.528 108.800 -0.175 0.000 2.199 235 G HA2 -0.195 3.754 3.960 -0.018 0.000 0.254 235 G HA3 -0.195 3.754 3.960 -0.018 0.000 0.254 235 G C 0.026 174.898 174.900 -0.047 0.000 0.982 235 G CA 0.051 45.099 45.100 -0.086 0.000 0.632 235 G HN 0.682 nan 8.290 nan 0.000 0.529 236 I N 1.836 122.366 120.570 -0.067 0.000 2.452 236 I HA 0.264 4.424 4.170 -0.018 0.000 0.287 236 I C -0.204 176.002 176.117 0.148 0.000 1.079 236 I CA -0.314 61.033 61.300 0.078 0.000 1.387 236 I CB 0.922 39.045 38.000 0.205 0.000 1.404 236 I HN -0.023 nan 8.210 nan 0.000 0.522 237 D N 8.369 128.850 120.400 0.134 0.000 2.412 237 D HA 0.421 5.050 4.640 -0.018 0.000 0.224 237 D C -0.535 175.850 176.300 0.143 0.000 1.093 237 D CA -0.218 53.855 54.000 0.121 0.000 0.850 237 D CB 0.767 41.617 40.800 0.084 0.000 1.046 237 D HN 0.292 nan 8.370 nan 0.000 0.507 238 I N 3.176 123.821 120.570 0.125 0.000 2.362 238 I HA 0.192 4.351 4.170 -0.018 0.000 0.289 238 I C 0.223 176.376 176.117 0.060 0.000 0.994 238 I CA -0.898 60.461 61.300 0.098 0.000 1.158 238 I CB 1.622 39.657 38.000 0.057 0.000 1.315 238 I HN 0.133 nan 8.210 nan 0.000 0.451 239 D N 6.522 126.973 120.400 0.086 0.000 2.383 239 D HA 0.542 5.171 4.640 -0.018 0.000 0.248 239 D C -0.234 176.104 176.300 0.063 0.000 1.170 239 D CA -0.008 54.047 54.000 0.091 0.000 0.977 239 D CB 1.296 42.179 40.800 0.139 0.000 1.120 239 D HN 0.299 nan 8.370 nan 0.000 0.481 240 M N 0.227 119.870 119.600 0.072 0.000 2.530 240 M HA 0.301 4.770 4.480 -0.018 0.000 0.307 240 M C -0.883 175.456 176.300 0.064 0.000 1.161 240 M CA -0.776 54.545 55.300 0.036 0.000 0.903 240 M CB 2.507 35.113 32.600 0.010 0.000 1.711 240 M HN 0.326 nan 8.290 nan 0.000 0.451 241 H N 2.080 121.107 119.070 -0.072 0.000 2.529 241 H HA 0.549 5.094 4.556 -0.019 0.000 0.348 241 H C -1.529 173.721 175.328 -0.131 0.000 1.079 241 H CA -0.655 55.346 56.048 -0.079 0.000 1.198 241 H CB 1.084 30.822 29.762 -0.041 0.000 1.521 241 H HN 0.497 nan 8.280 nan 0.000 0.514 242 I N 3.939 124.141 120.570 -0.614 0.000 2.331 242 I HA 0.094 4.253 4.170 -0.018 0.000 0.292 242 I C 0.231 176.132 176.117 -0.360 0.000 0.998 242 I CA -0.530 60.531 61.300 -0.399 0.000 1.267 242 I CB 0.999 38.776 38.000 -0.372 0.000 1.386 242 I HN 0.730 nan 8.210 nan 0.000 0.476 243 D N 6.370 126.758 120.400 -0.020 0.000 2.402 243 D HA 0.329 4.958 4.640 -0.018 0.000 0.235 243 D C 0.224 176.558 176.300 0.057 0.000 1.226 243 D CA -0.097 54.000 54.000 0.163 0.000 0.918 243 D CB 0.824 41.834 40.800 0.350 0.000 1.043 243 D HN 0.624 nan 8.370 nan 0.000 0.506 244 A N 3.502 126.303 122.820 -0.032 0.000 2.965 244 A HA 0.525 4.834 4.320 -0.018 0.000 0.304 244 A C 1.601 179.228 177.584 0.071 0.000 1.214 244 A CA 0.171 52.176 52.037 -0.053 0.000 0.977 244 A CB 0.036 18.833 19.000 -0.339 0.000 1.127 244 A HN 0.539 nan 8.150 nan 0.000 0.572 245 A N 0.614 123.517 122.820 0.139 0.000 1.927 245 A HA -0.178 4.131 4.320 -0.018 0.000 0.220 245 A C 2.425 180.191 177.584 0.303 0.000 1.185 245 A CA 2.727 54.884 52.037 0.200 0.000 0.639 245 A CB -0.441 18.639 19.000 0.132 0.000 0.820 245 A HN 1.245 nan 8.150 nan 0.000 0.451 246 S N -2.372 113.493 115.700 0.274 0.000 2.591 246 S HA 0.265 4.724 4.470 -0.018 0.000 0.235 246 S C 2.113 176.854 174.600 0.234 0.000 1.074 246 S CA 1.004 59.443 58.200 0.398 0.000 0.925 246 S CB -1.016 62.464 63.200 0.467 0.000 0.818 246 S HN 0.725 nan 8.310 nan 0.000 0.535 247 G N 1.564 110.408 108.800 0.073 0.000 2.485 247 G HA2 -0.003 3.946 3.960 -0.018 0.000 0.221 247 G HA3 -0.003 3.946 3.960 -0.018 0.000 0.221 247 G C 1.389 176.247 174.900 -0.069 0.000 1.115 247 G CA 0.812 45.889 45.100 -0.038 0.000 0.751 247 G HN 0.705 nan 8.290 nan 0.000 0.567 248 G N -0.069 108.696 108.800 -0.058 0.000 2.448 248 G HA2 -0.056 3.893 3.960 -0.018 0.000 0.219 248 G HA3 -0.056 3.893 3.960 -0.018 0.000 0.219 248 G C 0.923 175.855 174.900 0.053 0.000 1.127 248 G CA 0.318 45.335 45.100 -0.138 0.000 0.766 248 G HN 0.387 nan 8.290 nan 0.000 0.552 249 F N -0.323 119.882 119.950 0.424 0.000 2.772 249 F HA 0.514 5.031 4.527 -0.016 0.000 0.302 249 F C 1.319 177.472 175.800 0.588 0.000 1.136 249 F CA -0.318 58.003 58.000 0.536 0.000 1.322 249 F CB 0.506 39.864 39.000 0.596 0.000 0.967 249 F HN -0.019 nan 8.300 nan 0.000 0.513 250 L N -1.365 120.132 121.223 0.456 0.000 2.738 250 L HA 0.307 4.636 4.340 -0.018 0.000 0.175 250 L C 2.421 179.487 176.870 0.326 0.000 1.125 250 L CA 0.757 55.853 54.840 0.428 0.000 0.857 250 L CB -0.808 41.379 42.059 0.214 0.000 1.300 250 L HN 0.023 nan 8.230 nan 0.000 0.499 251 A N 1.044 123.961 122.820 0.161 0.000 1.908 251 A HA -0.103 4.206 4.320 -0.018 0.000 0.218 251 A C -0.479 177.171 177.584 0.111 0.000 1.181 251 A CA 1.888 53.995 52.037 0.117 0.000 0.627 251 A CB -1.900 17.082 19.000 -0.030 0.000 0.818 251 A HN 0.273 nan 8.150 nan 0.000 0.445 252 P HA -0.129 nan 4.420 nan 0.000 0.221 252 P C 0.692 177.797 177.300 -0.325 0.000 1.145 252 P CA 1.091 64.073 63.100 -0.196 0.000 0.795 252 P CB -0.139 31.278 31.700 -0.472 0.000 0.775 253 F N -1.384 118.677 119.950 0.185 0.000 2.383 253 F HA 0.033 4.549 4.527 -0.017 0.000 0.287 253 F C 2.075 177.954 175.800 0.131 0.000 1.069 253 F CA 0.599 58.695 58.000 0.160 0.000 1.402 253 F CB -1.229 37.898 39.000 0.211 0.000 1.116 253 F HN -0.247 nan 8.300 nan 0.000 0.549 254 V N -2.907 117.180 119.914 0.288 0.000 3.578 254 V HA 0.671 4.780 4.120 -0.018 0.000 0.290 254 V C 0.584 176.713 176.094 0.057 0.000 1.376 254 V CA 0.478 62.863 62.300 0.142 0.000 1.083 254 V CB -0.163 31.699 31.823 0.064 0.000 0.911 254 V HN 0.152 nan 8.190 nan 0.000 0.433 255 A N 1.091 123.966 122.820 0.092 0.000 3.448 255 A HA 0.605 4.914 4.320 -0.018 0.000 0.232 255 A C -1.665 175.990 177.584 0.118 0.000 1.018 255 A CA -0.217 51.870 52.037 0.084 0.000 0.996 255 A CB 0.195 19.250 19.000 0.092 0.000 1.283 255 A HN 0.306 nan 8.150 nan 0.000 0.586 256 P HA -0.074 nan 4.420 nan 0.000 0.234 256 P C 0.242 177.600 177.300 0.097 0.000 1.167 256 P CA 0.942 64.112 63.100 0.116 0.000 0.763 256 P CB 0.332 32.087 31.700 0.092 0.000 0.835 257 D N -0.020 120.424 120.400 0.074 0.000 2.249 257 D HA 0.051 4.680 4.640 -0.018 0.000 0.205 257 D C 1.085 177.413 176.300 0.047 0.000 0.962 257 D CA 0.244 54.266 54.000 0.037 0.000 0.860 257 D CB -0.017 40.794 40.800 0.019 0.000 0.955 257 D HN 0.268 nan 8.370 nan 0.000 0.505 258 I N 2.003 122.644 120.570 0.119 0.000 2.664 258 I HA -0.083 4.076 4.170 -0.018 0.000 0.284 258 I C 0.100 176.320 176.117 0.172 0.000 1.154 258 I CA -0.024 61.382 61.300 0.177 0.000 1.402 258 I CB 0.769 38.940 38.000 0.285 0.000 1.395 258 I HN -0.334 nan 8.210 nan 0.000 0.545 259 V N 8.282 128.222 119.914 0.044 0.000 2.339 259 V HA 0.090 4.199 4.120 -0.018 0.000 0.261 259 V C 0.551 176.579 176.094 -0.111 0.000 1.058 259 V CA -0.107 62.127 62.300 -0.109 0.000 0.897 259 V CB 0.085 31.814 31.823 -0.157 0.000 1.052 259 V HN 0.950 nan 8.190 nan 0.000 0.480 260 W N 3.569 124.628 121.300 -0.403 0.000 2.520 260 W HA 0.254 4.903 4.660 -0.019 0.000 0.272 260 W C -0.012 176.118 176.519 -0.648 0.000 0.984 260 W CA 0.287 57.265 57.345 -0.612 0.000 1.314 260 W CB -0.056 28.709 29.460 -1.158 0.000 0.945 260 W HN 0.627 nan 8.180 nan 0.000 0.596 261 D N 0.723 120.287 120.400 -1.394 0.000 2.443 261 D HA 0.192 4.821 4.640 -0.018 0.000 0.249 261 D C 0.835 176.631 176.300 -0.841 0.000 1.218 261 D CA -0.457 52.607 54.000 -1.560 0.000 1.108 261 D CB -0.568 39.052 40.800 -1.968 0.000 1.197 261 D HN -0.240 nan 8.370 nan 0.000 0.600 262 F N -0.273 119.389 119.950 -0.481 0.000 2.641 262 F HA 0.174 4.690 4.527 -0.019 0.000 0.298 262 F C 2.298 177.957 175.800 -0.235 0.000 1.146 262 F CA 0.287 58.131 58.000 -0.260 0.000 1.464 262 F CB -0.518 38.403 39.000 -0.132 0.000 1.101 262 F HN 0.036 nan 8.300 nan 0.000 0.585 263 R N -0.057 120.330 120.500 -0.189 0.000 2.152 263 R HA -0.041 4.288 4.340 -0.018 0.000 0.232 263 R C 0.422 176.582 176.300 -0.232 0.000 1.117 263 R CA 0.573 56.531 56.100 -0.235 0.000 0.981 263 R CB -0.298 29.777 30.300 -0.375 0.000 0.870 263 R HN 0.214 nan 8.270 nan 0.000 0.451 264 L N 2.274 123.319 121.223 -0.297 0.000 2.281 264 L HA 0.158 4.487 4.340 -0.018 0.000 0.285 264 L C -1.531 175.256 176.870 -0.139 0.000 1.074 264 L CA -1.817 52.780 54.840 -0.405 0.000 0.817 264 L CB 1.155 42.863 42.059 -0.586 0.000 1.168 264 L HN -0.117 nan 8.230 nan 0.000 0.434 265 P HA -0.099 nan 4.420 nan 0.000 0.220 265 P C 1.186 178.612 177.300 0.210 0.000 1.148 265 P CA 1.147 64.322 63.100 0.125 0.000 0.803 265 P CB 0.154 31.932 31.700 0.130 0.000 0.782 266 R N -0.597 120.145 120.500 0.405 0.000 2.236 266 R HA 0.071 4.400 4.340 -0.018 0.000 0.208 266 R C 0.339 176.741 176.300 0.170 0.000 1.036 266 R CA 0.110 56.351 56.100 0.236 0.000 1.001 266 R CB -0.336 30.032 30.300 0.113 0.000 0.896 266 R HN 0.060 nan 8.270 nan 0.000 0.464 267 V N 2.242 122.237 119.914 0.135 0.000 2.450 267 V HA -0.043 4.066 4.120 -0.018 0.000 0.281 267 V C 0.822 177.042 176.094 0.210 0.000 1.019 267 V CA 0.752 63.089 62.300 0.061 0.000 1.062 267 V CB 1.104 32.843 31.823 -0.141 0.000 0.979 267 V HN 0.069 nan 8.190 nan 0.000 0.477 268 K N 2.443 122.973 120.400 0.217 0.000 2.367 268 K HA 0.219 4.528 4.320 -0.018 0.000 0.195 268 K C 0.392 177.225 176.600 0.389 0.000 1.060 268 K CA 0.413 56.885 56.287 0.308 0.000 1.022 268 K CB 0.662 33.330 32.500 0.280 0.000 0.894 268 K HN 0.880 nan 8.250 nan 0.000 0.540 269 S N -0.944 114.902 115.700 0.243 0.000 2.552 269 S HA 0.638 5.097 4.470 -0.018 0.000 0.272 269 S C -0.890 173.502 174.600 -0.347 0.000 1.150 269 S CA -1.051 57.171 58.200 0.037 0.000 0.849 269 S CB 1.284 64.406 63.200 -0.130 0.000 1.113 269 S HN -0.039 nan 8.310 nan 0.000 0.458 270 I N 1.756 122.084 120.570 -0.403 0.000 2.769 270 I HA 0.686 4.845 4.170 -0.018 0.000 0.298 270 I C -0.573 175.351 176.117 -0.321 0.000 1.128 270 I CA -0.636 60.254 61.300 -0.683 0.000 1.031 270 I CB 2.661 40.047 38.000 -1.025 0.000 1.235 270 I HN 0.953 nan 8.210 nan 0.000 0.423 271 S N 3.552 119.084 115.700 -0.279 0.000 2.549 271 S HA 0.981 5.440 4.470 -0.018 0.000 0.280 271 S C -0.923 173.756 174.600 0.132 0.000 1.109 271 S CA -0.666 57.599 58.200 0.109 0.000 0.905 271 S CB 2.489 65.827 63.200 0.230 0.000 1.081 271 S HN 0.955 nan 8.310 nan 0.000 0.477 272 A N 1.302 124.342 122.820 0.366 0.000 2.606 272 A HA 0.819 5.128 4.320 -0.018 0.000 0.293 272 A C -0.628 177.233 177.584 0.462 0.000 1.082 272 A CA -0.851 51.441 52.037 0.424 0.000 0.685 272 A CB 1.412 20.748 19.000 0.561 0.000 1.284 272 A HN 0.875 nan 8.150 nan 0.000 0.408 273 S N 0.495 116.443 115.700 0.414 0.000 2.452 273 S HA 0.436 4.895 4.470 -0.018 0.000 0.284 273 S C 1.429 176.242 174.600 0.354 0.000 1.171 273 S CA 0.088 58.408 58.200 0.200 0.000 1.064 273 S CB 1.387 64.666 63.200 0.131 0.000 0.967 273 S HN 1.214 nan 8.310 nan 0.000 0.484 274 G N 2.062 110.957 108.800 0.157 0.000 2.402 274 G HA2 -0.192 3.757 3.960 -0.018 0.000 0.216 274 G HA3 -0.192 3.757 3.960 -0.018 0.000 0.216 274 G C 1.010 175.937 174.900 0.047 0.000 1.162 274 G CA 0.407 45.590 45.100 0.138 0.000 0.777 274 G HN 0.945 nan 8.290 nan 0.000 0.539 275 H N -0.291 118.835 119.070 0.092 0.000 2.543 275 H HA 0.348 4.892 4.556 -0.019 0.000 0.269 275 H C 1.384 176.743 175.328 0.051 0.000 1.005 275 H CA 0.201 56.276 56.048 0.044 0.000 1.146 275 H CB 0.225 29.992 29.762 0.008 0.000 1.353 275 H HN 0.268 nan 8.280 nan 0.000 0.595 276 K N 0.531 121.106 120.400 0.292 0.000 3.860 276 K HA 0.161 4.470 4.320 -0.018 0.000 0.165 276 K C 0.742 177.357 176.600 0.024 0.000 1.146 276 K CA -0.305 56.093 56.287 0.185 0.000 1.673 276 K CB 0.070 32.803 32.500 0.388 0.000 2.306 276 K HN 0.019 nan 8.250 nan 0.000 0.504 277 F N 1.226 121.365 119.950 0.314 0.000 2.811 277 F HA 0.078 4.595 4.527 -0.017 0.000 0.301 277 F C 1.909 177.892 175.800 0.305 0.000 1.151 277 F CA 0.422 58.605 58.000 0.304 0.000 1.412 277 F CB -0.246 38.962 39.000 0.347 0.000 1.113 277 F HN 0.461 nan 8.300 nan 0.000 0.579 278 G N -0.341 108.588 108.800 0.215 0.000 2.509 278 G HA2 -0.070 3.879 3.960 -0.018 0.000 0.218 278 G HA3 -0.070 3.879 3.960 -0.018 0.000 0.218 278 G C 1.216 176.132 174.900 0.027 0.000 1.124 278 G CA 0.766 45.640 45.100 -0.378 0.000 0.776 278 G HN 0.465 nan 8.290 nan 0.000 0.547 279 L N -2.570 118.700 121.223 0.078 0.000 4.892 279 L HA -0.174 4.155 4.340 -0.018 0.000 0.403 279 L C 1.387 178.298 176.870 0.069 0.000 0.913 279 L CA -0.080 54.799 54.840 0.066 0.000 1.653 279 L CB -2.188 39.890 42.059 0.032 0.000 1.780 279 L HN 0.395 nan 8.230 nan 0.000 0.597 280 A N 1.070 123.923 122.820 0.056 0.000 2.425 280 A HA 0.566 4.875 4.320 -0.018 0.000 0.242 280 A C -1.661 175.973 177.584 0.082 0.000 1.077 280 A CA -0.507 51.564 52.037 0.058 0.000 0.781 280 A CB -0.118 18.905 19.000 0.038 0.000 1.020 280 A HN 0.118 nan 8.150 nan 0.000 0.494 281 P HA 0.149 nan 4.420 nan 0.000 0.273 281 P C -0.266 177.072 177.300 0.064 0.000 1.250 281 P CA -0.239 62.875 63.100 0.024 0.000 0.793 281 P CB 0.353 32.028 31.700 -0.042 0.000 1.011 282 L N 0.406 121.627 121.223 -0.003 0.000 2.559 282 L HA 0.156 4.485 4.340 -0.018 0.000 0.282 282 L C 1.496 178.400 176.870 0.057 0.000 1.232 282 L CA 1.366 56.169 54.840 -0.062 0.000 0.885 282 L CB -0.949 41.010 42.059 -0.166 0.000 1.131 282 L HN 0.876 nan 8.230 nan 0.000 0.498 283 G N 2.218 111.185 108.800 0.278 0.000 2.309 283 G HA2 -0.181 3.768 3.960 -0.018 0.000 0.183 283 G HA3 -0.181 3.768 3.960 -0.018 0.000 0.183 283 G C -0.536 174.350 174.900 -0.023 0.000 1.063 283 G CA -0.305 44.856 45.100 0.102 0.000 0.768 283 G HN 0.768 nan 8.290 nan 0.000 0.490 284 C N 0.605 119.869 119.300 -0.061 0.000 2.599 284 C HA 0.870 5.319 4.460 -0.018 0.000 0.354 284 C C 0.585 175.230 174.990 -0.574 0.000 1.092 284 C CA 0.638 59.435 59.018 -0.369 0.000 1.280 284 C CB 0.554 28.151 27.740 -0.239 0.000 1.829 284 C HN 1.541 nan 8.230 nan 0.000 0.454 285 G N 3.358 111.762 108.800 -0.660 0.000 2.680 285 G HA2 0.814 4.763 3.960 -0.018 0.000 0.290 285 G HA3 0.814 4.763 3.960 -0.018 0.000 0.290 285 G C -2.022 172.430 174.900 -0.746 0.000 1.355 285 G CA -0.587 44.215 45.100 -0.497 0.000 0.903 285 G HN 0.727 nan 8.290 nan 0.000 0.474 286 W N -0.581 120.801 121.300 0.137 0.000 2.915 286 W HA 0.610 5.258 4.660 -0.020 0.000 0.337 286 W C -0.786 175.843 176.519 0.183 0.000 1.102 286 W CA -0.939 56.513 57.345 0.178 0.000 1.224 286 W CB 2.625 32.235 29.460 0.251 0.000 1.416 286 W HN 0.401 nan 8.180 nan 0.000 0.503 287 V N 5.564 125.700 119.914 0.371 0.000 2.686 287 V HA 0.619 4.728 4.120 -0.018 0.000 0.306 287 V C -1.355 174.820 176.094 0.136 0.000 1.065 287 V CA -0.853 61.538 62.300 0.153 0.000 0.894 287 V CB 1.347 33.108 31.823 -0.105 0.000 1.004 287 V HN 0.418 nan 8.190 nan 0.000 0.424 288 I N 6.154 126.806 120.570 0.137 0.000 2.465 288 I HA 0.460 4.619 4.170 -0.018 0.000 0.291 288 I C -0.352 175.844 176.117 0.131 0.000 1.014 288 I CA -0.524 60.942 61.300 0.276 0.000 1.093 288 I CB 1.912 40.212 38.000 0.500 0.000 1.267 288 I HN 0.602 nan 8.210 nan 0.000 0.431 289 W N 4.656 126.132 121.300 0.293 0.000 2.359 289 W HA 0.346 4.995 4.660 -0.019 0.000 0.344 289 W C 1.532 177.968 176.519 -0.138 0.000 1.170 289 W CA -0.543 56.917 57.345 0.191 0.000 1.296 289 W CB 1.497 31.051 29.460 0.157 0.000 1.197 289 W HN 0.659 nan 8.180 nan 0.000 0.618 290 R N 0.521 120.983 120.500 -0.063 0.000 2.081 290 R HA -0.166 4.163 4.340 -0.018 0.000 0.235 290 R C -0.389 175.776 176.300 -0.225 0.000 1.131 290 R CA 2.185 57.991 56.100 -0.491 0.000 0.960 290 R CB 0.004 30.196 30.300 -0.180 0.000 0.856 290 R HN 0.632 nan 8.270 nan 0.000 0.436 291 D N -3.192 117.201 120.400 -0.012 0.000 2.725 291 D HA 0.043 4.672 4.640 -0.018 0.000 0.292 291 D C 0.047 176.374 176.300 0.044 0.000 1.288 291 D CA -0.711 53.291 54.000 0.003 0.000 0.784 291 D CB 0.231 41.020 40.800 -0.017 0.000 1.308 291 D HN -0.221 nan 8.370 nan 0.000 0.429 292 E N 0.479 120.688 120.200 0.015 0.000 2.136 292 E HA -0.292 4.047 4.350 -0.018 0.000 0.208 292 E C 1.294 177.881 176.600 -0.022 0.000 1.035 292 E CA 2.013 58.407 56.400 -0.011 0.000 0.838 292 E CB -0.216 29.476 29.700 -0.014 0.000 0.748 292 E HN 0.688 nan 8.360 nan 0.000 0.459 293 E N 0.256 120.459 120.200 0.005 0.000 2.268 293 E HA -0.035 4.304 4.350 -0.018 0.000 0.195 293 E C 1.904 178.526 176.600 0.037 0.000 0.995 293 E CA 0.645 57.053 56.400 0.013 0.000 0.836 293 E CB -0.070 29.646 29.700 0.026 0.000 0.763 293 E HN 0.244 nan 8.360 nan 0.000 0.491 294 A N 0.954 123.820 122.820 0.078 0.000 2.121 294 A HA -0.050 4.259 4.320 -0.018 0.000 0.218 294 A C 1.109 178.717 177.584 0.039 0.000 1.154 294 A CA 0.501 52.644 52.037 0.177 0.000 0.679 294 A CB -0.010 19.211 19.000 0.368 0.000 0.795 294 A HN 0.173 nan 8.150 nan 0.000 0.458 295 L N 0.669 121.779 121.223 -0.188 0.000 2.366 295 L HA 0.489 4.818 4.340 -0.018 0.000 0.266 295 L C -2.894 173.774 176.870 -0.336 0.000 1.010 295 L CA -2.397 52.147 54.840 -0.493 0.000 0.879 295 L CB 1.388 42.959 42.059 -0.813 0.000 1.228 295 L HN -0.165 nan 8.230 nan 0.000 0.439 296 P HA 0.068 nan 4.420 nan 0.000 0.262 296 P C 0.104 177.226 177.300 -0.297 0.000 1.199 296 P CA -0.043 62.953 63.100 -0.174 0.000 0.763 296 P CB 0.561 32.227 31.700 -0.056 0.000 0.790 297 Q N 2.336 122.008 119.800 -0.213 0.000 2.297 297 Q HA -0.200 4.130 4.340 -0.018 0.000 0.208 297 Q C 1.262 177.085 176.000 -0.295 0.000 0.981 297 Q CA 1.544 57.203 55.803 -0.240 0.000 0.876 297 Q CB -0.231 28.414 28.738 -0.154 0.000 0.921 297 Q HN 0.559 nan 8.270 nan 0.000 0.446 298 E N 0.524 120.577 120.200 -0.245 0.000 2.160 298 E HA -0.130 4.209 4.350 -0.018 0.000 0.195 298 E C 1.835 178.134 176.600 -0.503 0.000 0.991 298 E CA 0.757 57.002 56.400 -0.259 0.000 0.810 298 E CB -0.224 29.484 29.700 0.013 0.000 0.742 298 E HN 0.325 nan 8.360 nan 0.000 0.466 299 L N 0.043 120.854 121.223 -0.686 0.000 2.478 299 L HA 0.049 4.378 4.340 -0.018 0.000 0.223 299 L C 0.158 176.606 176.870 -0.703 0.000 1.140 299 L CA -0.096 54.215 54.840 -0.881 0.000 0.842 299 L CB 0.190 41.362 42.059 -1.479 0.000 0.953 299 L HN -0.061 nan 8.230 nan 0.000 0.452 300 V N 0.068 119.634 119.914 -0.580 0.000 2.465 300 V HA 0.222 4.331 4.120 -0.018 0.000 0.279 300 V C -0.380 175.498 176.094 -0.359 0.000 1.045 300 V CA -0.339 61.779 62.300 -0.304 0.000 0.938 300 V CB 1.273 32.951 31.823 -0.242 0.000 0.986 300 V HN -0.088 nan 8.190 nan 0.000 0.467 301 F N 3.074 123.038 119.950 0.022 0.000 2.458 301 F HA 0.472 4.988 4.527 -0.018 0.000 0.336 301 F C 0.623 176.455 175.800 0.054 0.000 1.114 301 F CA -0.710 57.315 58.000 0.042 0.000 0.987 301 F CB 1.344 40.392 39.000 0.080 0.000 1.130 301 F HN 0.393 nan 8.300 nan 0.000 0.458 302 N N 3.195 121.991 118.700 0.160 0.000 2.414 302 N HA 0.349 5.078 4.740 -0.018 0.000 0.256 302 N C -0.863 174.706 175.510 0.099 0.000 1.029 302 N CA -0.170 52.946 53.050 0.111 0.000 0.948 302 N CB 1.773 40.288 38.487 0.046 0.000 1.102 302 N HN 0.383 nan 8.380 nan 0.000 0.496 303 V N -0.558 119.386 119.914 0.050 0.000 2.547 303 V HA 0.447 4.556 4.120 -0.018 0.000 0.299 303 V C 0.146 176.061 176.094 -0.299 0.000 1.040 303 V CA -1.034 61.193 62.300 -0.122 0.000 0.913 303 V CB 1.887 33.597 31.823 -0.188 0.000 0.992 303 V HN 0.320 nan 8.190 nan 0.000 0.449 304 D N 2.738 122.970 120.400 -0.281 0.000 2.348 304 D HA 0.451 5.080 4.640 -0.018 0.000 0.253 304 D C -0.669 175.376 176.300 -0.426 0.000 1.161 304 D CA 0.662 54.526 54.000 -0.227 0.000 0.876 304 D CB 0.887 41.624 40.800 -0.105 0.000 1.160 304 D HN 0.660 nan 8.370 nan 0.000 0.459 305 Y N 0.362 120.665 120.300 0.005 0.000 2.686 305 Y HA 0.281 4.821 4.550 -0.018 0.000 0.330 305 Y C 1.378 177.272 175.900 -0.011 0.000 1.082 305 Y CA -0.958 57.136 58.100 -0.009 0.000 1.158 305 Y CB 0.717 39.161 38.460 -0.026 0.000 1.333 305 Y HN 0.123 nan 8.280 nan 0.000 0.519 306 L N 0.379 121.699 121.223 0.161 0.000 2.072 306 L HA -0.019 4.310 4.340 -0.018 0.000 0.205 306 L C 2.023 178.930 176.870 0.062 0.000 1.079 306 L CA 1.587 56.473 54.840 0.077 0.000 0.752 306 L CB -0.458 41.627 42.059 0.044 0.000 0.906 306 L HN 0.966 nan 8.230 nan 0.000 0.436 307 G N -0.874 107.962 108.800 0.060 0.000 3.155 307 G HA2 0.386 4.335 3.960 -0.018 0.000 0.213 307 G HA3 0.386 4.335 3.960 -0.018 0.000 0.213 307 G C 0.637 175.560 174.900 0.039 0.000 1.196 307 G CA 0.552 45.669 45.100 0.028 0.000 0.846 307 G HN 0.566 nan 8.290 nan 0.000 0.516 308 G N -0.538 108.302 108.800 0.067 0.000 2.337 308 G HA2 0.162 4.112 3.960 -0.018 0.000 0.197 308 G HA3 0.162 4.112 3.960 -0.018 0.000 0.197 308 G C -0.676 174.301 174.900 0.128 0.000 1.238 308 G CA -0.209 44.934 45.100 0.071 0.000 1.119 308 G HN 1.042 nan 8.290 nan 0.000 0.514 309 Q N -0.881 118.995 119.800 0.126 0.000 2.397 309 Q HA 0.810 5.139 4.340 -0.018 0.000 0.275 309 Q C -1.142 174.977 176.000 0.200 0.000 1.090 309 Q CA -1.079 54.831 55.803 0.178 0.000 0.809 309 Q CB 2.536 31.319 28.738 0.076 0.000 1.362 309 Q HN 0.736 nan 8.270 nan 0.000 0.431 310 I N 0.897 121.660 120.570 0.322 0.000 2.646 310 I HA 0.535 4.694 4.170 -0.018 0.000 0.299 310 I C 0.104 176.334 176.117 0.189 0.000 1.036 310 I CA -1.152 60.283 61.300 0.226 0.000 1.074 310 I CB 2.322 40.409 38.000 0.146 0.000 1.258 310 I HN 0.857 nan 8.210 nan 0.000 0.430 311 G N 2.637 111.510 108.800 0.122 0.000 2.320 311 G HA2 0.519 4.468 3.960 -0.018 0.000 0.300 311 G HA3 0.519 4.468 3.960 -0.018 0.000 0.300 311 G C -0.268 174.726 174.900 0.156 0.000 1.126 311 G CA -0.235 44.937 45.100 0.120 0.000 0.896 311 G HN 0.593 nan 8.290 nan 0.000 0.436 312 T N -0.342 114.347 114.554 0.224 0.000 2.824 312 T HA 0.562 4.901 4.350 -0.018 0.000 0.280 312 T C -0.961 173.992 174.700 0.421 0.000 0.995 312 T CA -0.813 61.458 62.100 0.286 0.000 1.009 312 T CB 1.836 70.866 68.868 0.270 0.000 0.955 312 T HN 0.261 nan 8.240 nan 0.000 0.452 313 F N 3.014 123.095 119.950 0.217 0.000 2.359 313 F HA 0.729 5.246 4.527 -0.018 0.000 0.370 313 F C -0.509 175.452 175.800 0.270 0.000 1.077 313 F CA -1.878 56.243 58.000 0.202 0.000 1.136 313 F CB -0.118 38.917 39.000 0.059 0.000 1.387 313 F HN 1.038 nan 8.300 nan 0.000 0.468 314 A N 5.374 128.360 122.820 0.278 0.000 2.572 314 A HA 0.615 4.924 4.320 -0.018 0.000 0.295 314 A C 0.079 177.737 177.584 0.122 0.000 1.072 314 A CA -0.579 51.534 52.037 0.128 0.000 0.691 314 A CB 0.953 20.159 19.000 0.342 0.000 1.291 314 A HN 0.571 nan 8.150 nan 0.000 0.404 315 I N 0.651 121.249 120.570 0.047 0.000 2.277 315 I HA -0.065 4.094 4.170 -0.018 0.000 0.243 315 I C 0.927 177.121 176.117 0.127 0.000 1.094 315 I CA 0.493 61.853 61.300 0.100 0.000 1.393 315 I CB -0.078 37.978 38.000 0.093 0.000 1.078 315 I HN 0.597 nan 8.210 nan 0.000 0.417 316 N N 0.095 118.862 118.700 0.112 0.000 2.381 316 N HA 0.099 4.828 4.740 -0.018 0.000 0.254 316 N C 0.069 175.772 175.510 0.322 0.000 1.264 316 N CA 0.090 53.232 53.050 0.153 0.000 0.942 316 N CB 1.442 39.962 38.487 0.055 0.000 1.190 316 N HN -0.004 nan 8.380 nan 0.000 0.495 317 F N 0.083 120.116 119.950 0.138 0.000 2.053 317 F HA 0.273 4.789 4.527 -0.018 0.000 0.213 317 F C 0.619 176.556 175.800 0.229 0.000 1.216 317 F CA -0.192 57.916 58.000 0.181 0.000 1.287 317 F CB -0.361 38.695 39.000 0.093 0.000 1.781 317 F HN 0.200 nan 8.300 nan 0.000 0.297 318 S N 2.266 118.094 115.700 0.214 0.000 2.549 318 S HA 0.471 4.930 4.470 -0.018 0.000 0.286 318 S C -0.763 173.910 174.600 0.122 0.000 1.314 318 S CA -0.162 58.104 58.200 0.110 0.000 1.062 318 S CB -0.233 63.068 63.200 0.168 0.000 0.865 318 S HN 0.481 nan 8.310 nan 0.000 0.498 319 R N 1.746 122.311 120.500 0.109 0.000 2.753 319 R HA 0.399 4.728 4.340 -0.018 0.000 0.272 319 R C -3.578 172.739 176.300 0.028 0.000 1.034 319 R CA -1.786 54.341 56.100 0.045 0.000 0.869 319 R CB 0.243 30.534 30.300 -0.015 0.000 1.264 319 R HN 0.264 nan 8.270 nan 0.000 0.481 320 P HA 0.042 nan 4.420 nan 0.000 0.268 320 P C -0.107 177.161 177.300 -0.052 0.000 1.205 320 P CA -0.072 62.996 63.100 -0.054 0.000 0.771 320 P CB 1.310 32.969 31.700 -0.067 0.000 0.858 321 A N 3.101 125.897 122.820 -0.041 0.000 2.275 321 A HA 0.188 4.497 4.320 -0.018 0.000 0.212 321 A C 2.198 179.762 177.584 -0.034 0.000 1.201 321 A CA 0.938 52.975 52.037 0.001 0.000 0.843 321 A CB -1.165 17.861 19.000 0.044 0.000 0.873 321 A HN 0.599 nan 8.150 nan 0.000 0.492 322 G N 0.190 108.952 108.800 -0.062 0.000 2.513 322 G HA2 -0.332 3.617 3.960 -0.018 0.000 0.219 322 G HA3 -0.332 3.617 3.960 -0.018 0.000 0.219 322 G C 1.471 176.344 174.900 -0.045 0.000 1.160 322 G CA 1.412 46.478 45.100 -0.057 0.000 0.767 322 G HN 0.560 nan 8.290 nan 0.000 0.571 323 Q N -0.406 119.354 119.800 -0.067 0.000 2.123 323 Q HA 0.076 4.405 4.340 -0.018 0.000 0.199 323 Q C 2.836 178.819 176.000 -0.029 0.000 0.966 323 Q CA 0.878 56.646 55.803 -0.060 0.000 0.845 323 Q CB -0.293 28.390 28.738 -0.093 0.000 0.907 323 Q HN 0.358 nan 8.270 nan 0.000 0.439 324 V N 0.518 120.414 119.914 -0.030 0.000 2.295 324 V HA -0.274 3.835 4.120 -0.018 0.000 0.246 324 V C 2.009 178.175 176.094 0.121 0.000 1.049 324 V CA 1.688 64.031 62.300 0.072 0.000 1.024 324 V CB -0.470 31.408 31.823 0.093 0.000 0.648 324 V HN 0.358 nan 8.190 nan 0.000 0.447 325 I N 0.463 121.087 120.570 0.091 0.000 2.118 325 I HA -0.317 3.842 4.170 -0.018 0.000 0.241 325 I C 2.668 178.877 176.117 0.154 0.000 1.070 325 I CA 1.846 63.222 61.300 0.126 0.000 1.327 325 I CB -0.659 37.382 38.000 0.068 0.000 1.034 325 I HN 0.302 nan 8.210 nan 0.000 0.405 326 A N -0.066 122.804 122.820 0.083 0.000 1.940 326 A HA -0.309 4.000 4.320 -0.018 0.000 0.219 326 A C 2.228 179.881 177.584 0.114 0.000 1.176 326 A CA 2.128 54.224 52.037 0.100 0.000 0.631 326 A CB -0.694 18.328 19.000 0.037 0.000 0.814 326 A HN 0.485 nan 8.150 nan 0.000 0.446 327 Q N -1.397 118.424 119.800 0.034 0.000 2.061 327 Q HA -0.232 4.097 4.340 -0.018 0.000 0.204 327 Q C 1.874 177.672 176.000 -0.335 0.000 0.984 327 Q CA 2.298 58.013 55.803 -0.148 0.000 0.846 327 Q CB -0.663 28.032 28.738 -0.072 0.000 0.902 327 Q HN 0.659 nan 8.270 nan 0.000 0.421 328 Y N -0.024 120.130 120.300 -0.243 0.000 2.102 328 Y HA -0.343 4.196 4.550 -0.020 0.000 0.280 328 Y C 2.134 178.064 175.900 0.049 0.000 1.178 328 Y CA 2.089 60.123 58.100 -0.110 0.000 1.146 328 Y CB -1.044 37.439 38.460 0.039 0.000 0.968 328 Y HN 0.423 nan 8.280 nan 0.000 0.504 329 Y N 1.188 121.453 120.300 -0.057 0.000 2.128 329 Y HA -0.246 4.296 4.550 -0.012 0.000 0.284 329 Y C 2.223 178.093 175.900 -0.050 0.000 1.154 329 Y CA 2.297 60.347 58.100 -0.084 0.000 1.149 329 Y CB -0.502 37.952 38.460 -0.009 0.000 0.976 329 Y HN 0.161 nan 8.280 nan 0.000 0.505 330 E N -0.140 119.970 120.200 -0.150 0.000 2.077 330 E HA -0.182 4.157 4.350 -0.018 0.000 0.193 330 E C 2.152 178.807 176.600 0.092 0.000 0.989 330 E CA 1.249 57.553 56.400 -0.160 0.000 0.800 330 E CB -0.686 29.019 29.700 0.008 0.000 0.746 330 E HN 0.448 nan 8.360 nan 0.000 0.452 331 F N 1.081 121.044 119.950 0.021 0.000 2.051 331 F HA -0.123 4.394 4.527 -0.017 0.000 0.296 331 F C 2.550 178.311 175.800 -0.066 0.000 1.122 331 F CA 0.542 58.584 58.000 0.070 0.000 1.201 331 F CB -1.276 37.736 39.000 0.020 0.000 0.978 331 F HN -0.007 nan 8.300 nan 0.000 0.472 332 L N 0.261 121.471 121.223 -0.023 0.000 2.012 332 L HA -0.252 4.077 4.340 -0.018 0.000 0.210 332 L C 2.783 179.576 176.870 -0.128 0.000 1.073 332 L CA 2.012 56.756 54.840 -0.159 0.000 0.748 332 L CB -0.514 41.333 42.059 -0.353 0.000 0.891 332 L HN 0.191 nan 8.230 nan 0.000 0.431 333 R N -0.157 120.209 120.500 -0.223 0.000 2.115 333 R HA -0.123 4.206 4.340 -0.018 0.000 0.226 333 R C 1.922 178.125 176.300 -0.161 0.000 1.100 333 R CA 1.162 57.121 56.100 -0.234 0.000 0.980 333 R CB -0.237 29.785 30.300 -0.464 0.000 0.875 333 R HN 0.345 nan 8.270 nan 0.000 0.445 334 L N 0.151 121.293 121.223 -0.135 0.000 2.265 334 L HA 0.272 4.601 4.340 -0.018 0.000 0.195 334 L C 1.233 178.100 176.870 -0.004 0.000 1.083 334 L CA 0.670 55.437 54.840 -0.122 0.000 0.798 334 L CB -0.533 41.329 42.059 -0.327 0.000 0.989 334 L HN 0.573 nan 8.230 nan 0.000 0.472 335 G N 0.012 108.874 108.800 0.104 0.000 2.750 335 G HA2 -0.298 3.651 3.960 -0.018 0.000 0.228 335 G HA3 -0.298 3.651 3.960 -0.018 0.000 0.228 335 G C 0.393 175.376 174.900 0.139 0.000 1.367 335 G CA 0.215 45.372 45.100 0.095 0.000 0.871 335 G HN 0.193 nan 8.290 nan 0.000 0.560 336 R N 0.166 120.741 120.500 0.125 0.000 2.096 336 R HA -0.060 4.269 4.340 -0.018 0.000 0.235 336 R C 2.594 178.976 176.300 0.136 0.000 1.127 336 R CA 1.803 58.026 56.100 0.206 0.000 0.968 336 R CB -0.221 30.200 30.300 0.202 0.000 0.861 336 R HN 0.742 nan 8.270 nan 0.000 0.440 337 E N -0.103 120.145 120.200 0.080 0.000 2.107 337 E HA -0.105 4.234 4.350 -0.018 0.000 0.191 337 E C 1.908 178.513 176.600 0.009 0.000 0.982 337 E CA 1.155 57.586 56.400 0.052 0.000 0.809 337 E CB -0.068 29.653 29.700 0.036 0.000 0.756 337 E HN 0.363 nan 8.360 nan 0.000 0.459 338 G N -0.170 108.615 108.800 -0.024 0.000 2.402 338 G HA2 -0.248 3.701 3.960 -0.018 0.000 0.216 338 G HA3 -0.248 3.701 3.960 -0.018 0.000 0.216 338 G C 1.184 175.980 174.900 -0.175 0.000 1.162 338 G CA 0.672 45.711 45.100 -0.103 0.000 0.777 338 G HN 0.275 nan 8.290 nan 0.000 0.539 339 Y N 1.474 121.587 120.300 -0.312 0.000 2.181 339 Y HA -0.117 4.423 4.550 -0.018 0.000 0.288 339 Y C 3.372 179.060 175.900 -0.353 0.000 1.146 339 Y CA 1.822 59.583 58.100 -0.566 0.000 1.164 339 Y CB -0.426 37.139 38.460 -1.492 0.000 0.982 339 Y HN 0.145 nan 8.280 nan 0.000 0.515 340 T N -0.188 114.353 114.554 -0.022 0.000 2.699 340 T HA -0.243 4.096 4.350 -0.018 0.000 0.268 340 T C 1.773 176.522 174.700 0.082 0.000 1.036 340 T CA 1.890 64.069 62.100 0.132 0.000 1.147 340 T CB -0.213 68.755 68.868 0.167 0.000 0.862 340 T HN 0.241 nan 8.240 nan 0.000 0.446 341 K N 0.303 120.712 120.400 0.015 0.000 2.025 341 K HA 0.015 4.324 4.320 -0.018 0.000 0.207 341 K C 2.361 178.952 176.600 -0.015 0.000 1.049 341 K CA 0.721 57.006 56.287 -0.002 0.000 0.933 341 K CB -0.487 31.995 32.500 -0.031 0.000 0.714 341 K HN 0.083 nan 8.250 nan 0.000 0.438 342 V N 1.746 121.617 119.914 -0.071 0.000 2.233 342 V HA -0.294 3.815 4.120 -0.018 0.000 0.247 342 V C 2.334 178.441 176.094 0.023 0.000 1.050 342 V CA 1.725 63.973 62.300 -0.088 0.000 1.010 342 V CB -0.501 31.196 31.823 -0.210 0.000 0.637 342 V HN 0.368 nan 8.190 nan 0.000 0.444 343 Q N -0.088 119.775 119.800 0.104 0.000 2.135 343 Q HA -0.226 4.103 4.340 -0.018 0.000 0.204 343 Q C 1.992 178.167 176.000 0.292 0.000 0.981 343 Q CA 1.888 57.835 55.803 0.239 0.000 0.856 343 Q CB -0.872 28.096 28.738 0.384 0.000 0.902 343 Q HN 0.740 nan 8.270 nan 0.000 0.425 344 N N 0.533 119.373 118.700 0.234 0.000 2.188 344 N HA -0.095 4.634 4.740 -0.018 0.000 0.184 344 N C 1.704 177.320 175.510 0.176 0.000 1.018 344 N CA 1.097 54.286 53.050 0.231 0.000 0.858 344 N CB -0.084 38.480 38.487 0.128 0.000 0.989 344 N HN 0.297 nan 8.380 nan 0.000 0.426 345 A N -0.025 122.851 122.820 0.095 0.000 1.933 345 A HA -0.119 4.190 4.320 -0.018 0.000 0.218 345 A C 2.280 179.897 177.584 0.055 0.000 1.175 345 A CA 1.543 53.606 52.037 0.044 0.000 0.628 345 A CB -0.559 18.436 19.000 -0.009 0.000 0.814 345 A HN 0.206 nan 8.150 nan 0.000 0.444 346 S N -1.700 114.038 115.700 0.064 0.000 2.371 346 S HA -0.081 4.379 4.470 -0.018 0.000 0.224 346 S C 1.786 176.391 174.600 0.009 0.000 1.029 346 S CA 1.162 59.381 58.200 0.032 0.000 0.978 346 S CB -0.490 62.725 63.200 0.025 0.000 0.833 346 S HN 0.658 nan 8.310 nan 0.000 0.466 347 Y N 2.257 122.591 120.300 0.057 0.000 2.224 347 Y HA -0.133 4.406 4.550 -0.018 0.000 0.289 347 Y C 2.595 178.516 175.900 0.034 0.000 1.146 347 Y CA 1.099 59.218 58.100 0.031 0.000 1.182 347 Y CB -0.482 37.990 38.460 0.020 0.000 0.983 347 Y HN 0.317 nan 8.280 nan 0.000 0.524 348 Q N -0.801 119.107 119.800 0.179 0.000 2.084 348 Q HA -0.168 4.161 4.340 -0.018 0.000 0.202 348 Q C 2.365 178.425 176.000 0.100 0.000 0.978 348 Q CA 1.879 57.745 55.803 0.105 0.000 0.844 348 Q CB -0.373 28.395 28.738 0.051 0.000 0.898 348 Q HN 0.312 nan 8.270 nan 0.000 0.426 349 V N 0.775 120.742 119.914 0.088 0.000 2.295 349 V HA -0.282 3.827 4.120 -0.018 0.000 0.246 349 V C 2.214 178.407 176.094 0.165 0.000 1.049 349 V CA 1.921 64.287 62.300 0.110 0.000 1.024 349 V CB -0.924 30.949 31.823 0.085 0.000 0.648 349 V HN 0.419 nan 8.190 nan 0.000 0.447 350 A N -0.234 122.662 122.820 0.127 0.000 1.930 350 A HA -0.031 4.278 4.320 -0.018 0.000 0.217 350 A C 2.399 180.030 177.584 0.077 0.000 1.175 350 A CA 1.816 53.913 52.037 0.100 0.000 0.627 350 A CB -0.691 18.338 19.000 0.048 0.000 0.815 350 A HN 0.561 nan 8.150 nan 0.000 0.443 351 A N -1.308 121.570 122.820 0.098 0.000 1.902 351 A HA -0.124 4.186 4.320 -0.018 0.000 0.217 351 A C 2.133 179.742 177.584 0.041 0.000 1.181 351 A CA 1.717 53.786 52.037 0.054 0.000 0.623 351 A CB -0.774 18.270 19.000 0.074 0.000 0.818 351 A HN 0.719 nan 8.150 nan 0.000 0.443 352 Y N 0.361 120.640 120.300 -0.035 0.000 2.133 352 Y HA -0.119 4.420 4.550 -0.018 0.000 0.287 352 Y C 1.997 177.854 175.900 -0.071 0.000 1.134 352 Y CA 1.641 59.709 58.100 -0.052 0.000 1.133 352 Y CB -0.428 38.007 38.460 -0.041 0.000 0.987 352 Y HN 0.199 nan 8.280 nan 0.000 0.502 353 L N -0.281 120.884 121.223 -0.097 0.000 2.043 353 L HA -0.298 4.031 4.340 -0.018 0.000 0.212 353 L C 2.714 179.434 176.870 -0.250 0.000 1.075 353 L CA 1.384 56.106 54.840 -0.197 0.000 0.752 353 L CB -0.977 41.078 42.059 -0.005 0.000 0.891 353 L HN 0.395 nan 8.230 nan 0.000 0.432 354 A N -0.329 122.369 122.820 -0.202 0.000 1.898 354 A HA -0.213 4.096 4.320 -0.018 0.000 0.216 354 A C 1.869 179.172 177.584 -0.467 0.000 1.181 354 A CA 1.898 53.725 52.037 -0.349 0.000 0.620 354 A CB -0.423 18.365 19.000 -0.353 0.000 0.819 354 A HN 0.375 nan 8.150 nan 0.000 0.442 355 D N -0.314 119.878 120.400 -0.346 0.000 2.183 355 D HA -0.083 4.546 4.640 -0.018 0.000 0.203 355 D C 1.865 177.990 176.300 -0.292 0.000 0.969 355 D CA 1.004 54.826 54.000 -0.296 0.000 0.842 355 D CB -0.186 40.493 40.800 -0.202 0.000 0.957 355 D HN 0.458 nan 8.370 nan 0.000 0.484 356 E N 0.327 120.287 120.200 -0.399 0.000 2.086 356 E HA 0.032 4.371 4.350 -0.018 0.000 0.190 356 E C 2.478 178.908 176.600 -0.284 0.000 0.975 356 E CA 0.058 56.227 56.400 -0.386 0.000 0.813 356 E CB 0.077 29.406 29.700 -0.618 0.000 0.768 356 E HN 0.347 nan 8.360 nan 0.000 0.457 357 I N 1.502 121.882 120.570 -0.317 0.000 2.286 357 I HA -0.243 3.916 4.170 -0.018 0.000 0.248 357 I C 2.494 178.613 176.117 0.002 0.000 1.115 357 I CA 0.943 62.052 61.300 -0.317 0.000 1.392 357 I CB -0.359 37.321 38.000 -0.535 0.000 1.065 357 I HN -0.018 nan 8.210 nan 0.000 0.418 358 A N 0.913 123.781 122.820 0.081 0.000 1.986 358 A HA -0.243 4.066 4.320 -0.018 0.000 0.220 358 A C 2.175 179.816 177.584 0.095 0.000 1.171 358 A CA 1.705 53.887 52.037 0.242 0.000 0.640 358 A CB -0.470 18.559 19.000 0.050 0.000 0.811 358 A HN 0.399 nan 8.150 nan 0.000 0.451 359 K N -0.756 119.645 120.400 0.002 0.000 2.487 359 K HA 0.243 4.552 4.320 -0.018 0.000 0.192 359 K C 0.935 177.530 176.600 -0.009 0.000 1.027 359 K CA 0.331 56.605 56.287 -0.020 0.000 1.054 359 K CB -0.019 32.454 32.500 -0.046 0.000 0.824 359 K HN 0.472 nan 8.250 nan 0.000 0.510 360 L N -0.654 120.591 121.223 0.036 0.000 2.616 360 L HA 0.221 4.550 4.340 -0.018 0.000 0.229 360 L C 0.885 177.771 176.870 0.027 0.000 1.110 360 L CA -0.356 54.539 54.840 0.093 0.000 0.884 360 L CB 0.803 42.980 42.059 0.197 0.000 1.115 360 L HN 0.139 nan 8.230 nan 0.000 0.481 361 G N -0.484 108.117 108.800 -0.331 0.000 2.488 361 G HA2 0.311 4.260 3.960 -0.018 0.000 0.301 361 G HA3 0.311 4.260 3.960 -0.018 0.000 0.301 361 G C -2.949 171.411 174.900 -0.900 0.000 1.339 361 G CA -0.452 44.233 45.100 -0.691 0.000 0.803 361 G HN -0.328 nan 8.290 nan 0.000 0.482 362 P HA 0.336 nan 4.420 nan 0.000 0.238 362 P C -1.375 175.726 177.300 -0.333 0.000 1.794 362 P CA -0.089 62.774 63.100 -0.394 0.000 1.088 362 P CB -0.472 31.091 31.700 -0.228 0.000 1.923 363 Y N -0.263 120.000 120.300 -0.062 0.000 2.420 363 Y HA 0.505 5.045 4.550 -0.018 0.000 0.334 363 Y C 0.946 176.757 175.900 -0.149 0.000 1.094 363 Y CA -1.594 56.414 58.100 -0.154 0.000 1.126 363 Y CB 1.589 39.797 38.460 -0.420 0.000 1.217 363 Y HN 0.226 nan 8.280 nan 0.000 0.462 364 E N 2.062 122.272 120.200 0.017 0.000 2.176 364 E HA 0.437 4.776 4.350 -0.018 0.000 0.267 364 E C -1.816 174.753 176.600 -0.051 0.000 0.893 364 E CA -0.579 55.840 56.400 0.032 0.000 0.761 364 E CB 0.843 30.570 29.700 0.045 0.000 1.133 364 E HN 0.489 nan 8.360 nan 0.000 0.409 365 F N 4.394 124.420 119.950 0.126 0.000 2.408 365 F HA 0.314 4.830 4.527 -0.019 0.000 0.344 365 F C 1.175 177.034 175.800 0.098 0.000 1.112 365 F CA -0.420 57.659 58.000 0.131 0.000 1.096 365 F CB 0.979 40.031 39.000 0.086 0.000 1.129 365 F HN 0.538 nan 8.300 nan 0.000 0.486 366 I N 1.218 121.934 120.570 0.243 0.000 3.228 366 I HA 0.047 4.206 4.170 -0.018 0.000 0.279 366 I C 0.231 176.455 176.117 0.178 0.000 1.221 366 I CA 0.623 62.026 61.300 0.172 0.000 1.458 366 I CB 0.412 38.472 38.000 0.101 0.000 1.105 366 I HN 0.463 nan 8.210 nan 0.000 0.445 367 C N 0.942 120.374 119.300 0.219 0.000 2.871 367 C HA 0.365 4.814 4.460 -0.018 0.000 0.378 367 C C 0.781 175.869 174.990 0.164 0.000 1.052 367 C CA -0.264 58.841 59.018 0.144 0.000 1.250 367 C CB 0.763 28.555 27.740 0.087 0.000 1.689 367 C HN 0.462 nan 8.230 nan 0.000 0.506 368 T N 0.379 114.973 114.554 0.065 0.000 3.200 368 T HA 0.447 4.786 4.350 -0.018 0.000 0.284 368 T C 1.132 175.829 174.700 -0.006 0.000 1.009 368 T CA 0.724 62.809 62.100 -0.027 0.000 0.907 368 T CB 0.165 68.930 68.868 -0.172 0.000 1.120 368 T HN 2.403 nan 8.240 nan 0.000 0.534 369 G N 2.494 111.316 108.800 0.037 0.000 2.182 369 G HA2 -0.222 3.728 3.960 -0.018 0.000 0.248 369 G HA3 -0.222 3.728 3.960 -0.018 0.000 0.248 369 G C -0.084 174.932 174.900 0.193 0.000 1.042 369 G CA -0.642 44.522 45.100 0.105 0.000 0.775 369 G HN 0.568 nan 8.290 nan 0.000 0.501 370 R N -0.562 119.984 120.500 0.078 0.000 2.349 370 R HA 0.337 4.666 4.340 -0.018 0.000 0.299 370 R C -1.442 174.793 176.300 -0.109 0.000 1.027 370 R CA -2.010 54.088 56.100 -0.004 0.000 0.958 370 R CB 1.026 31.316 30.300 -0.017 0.000 1.047 370 R HN 0.020 nan 8.270 nan 0.000 0.468 371 P HA -0.160 nan 4.420 nan 0.000 0.217 371 P C 0.389 177.612 177.300 -0.128 0.000 1.148 371 P CA 1.325 64.038 63.100 -0.644 0.000 0.828 371 P CB 0.209 31.546 31.700 -0.606 0.000 0.783 372 D N -1.513 118.874 120.400 -0.022 0.000 2.325 372 D HA -0.012 4.618 4.640 -0.018 0.000 0.225 372 D C 1.088 177.566 176.300 0.296 0.000 1.096 372 D CA 0.339 54.422 54.000 0.139 0.000 0.844 372 D CB -0.109 40.731 40.800 0.067 0.000 0.925 372 D HN 0.251 nan 8.370 nan 0.000 0.513 373 E N -0.582 119.717 120.200 0.164 0.000 2.535 373 E HA 0.332 4.671 4.350 -0.018 0.000 0.216 373 E C 0.705 177.128 176.600 -0.295 0.000 0.845 373 E CA 0.070 56.546 56.400 0.125 0.000 1.306 373 E CB 1.641 31.376 29.700 0.058 0.000 1.291 373 E HN 0.293 nan 8.360 nan 0.000 0.635 374 G N 1.137 109.526 108.800 -0.685 0.000 2.335 374 G HA2 0.269 4.218 3.960 -0.018 0.000 0.291 374 G HA3 0.269 4.218 3.960 -0.018 0.000 0.291 374 G C -1.336 173.074 174.900 -0.817 0.000 1.261 374 G CA -0.632 43.757 45.100 -1.185 0.000 0.871 374 G HN 0.087 nan 8.290 nan 0.000 0.491 375 I N -1.655 118.561 120.570 -0.591 0.000 3.062 375 I HA 0.716 4.875 4.170 -0.018 0.000 0.318 375 I C -2.438 173.432 176.117 -0.412 0.000 1.026 375 I CA -2.749 58.264 61.300 -0.479 0.000 1.096 375 I CB 2.122 39.847 38.000 -0.459 0.000 1.348 375 I HN 0.121 nan 8.210 nan 0.000 0.543 376 P HA 0.271 nan 4.420 nan 0.000 0.249 376 P C -1.111 176.074 177.300 -0.192 0.000 1.737 376 P CA 0.139 62.933 63.100 -0.510 0.000 1.128 376 P CB -0.027 31.315 31.700 -0.596 0.000 1.942 377 A N 1.827 124.573 122.820 -0.123 0.000 2.449 377 A HA 0.631 4.940 4.320 -0.018 0.000 0.302 377 A C -0.910 176.682 177.584 0.013 0.000 1.048 377 A CA -0.633 51.364 52.037 -0.067 0.000 0.708 377 A CB 1.560 20.504 19.000 -0.093 0.000 1.274 377 A HN 0.089 nan 8.150 nan 0.000 0.410 378 V N 0.631 120.583 119.914 0.063 0.000 2.370 378 V HA 0.547 4.656 4.120 -0.018 0.000 0.283 378 V C -0.295 175.916 176.094 0.195 0.000 1.023 378 V CA -0.576 61.835 62.300 0.184 0.000 0.857 378 V CB 0.937 32.910 31.823 0.249 0.000 0.985 378 V HN 1.035 nan 8.190 nan 0.000 0.443 379 C N 8.026 127.468 119.300 0.237 0.000 2.397 379 C HA 0.914 5.363 4.460 -0.018 0.000 0.325 379 C C -0.733 174.324 174.990 0.111 0.000 1.201 379 C CA -0.735 58.319 59.018 0.060 0.000 1.377 379 C CB -0.161 27.595 27.740 0.026 0.000 2.038 379 C HN 0.860 nan 8.230 nan 0.000 0.457 380 F N 3.999 123.806 119.950 -0.237 0.000 2.643 380 F HA 0.847 5.363 4.527 -0.019 0.000 0.314 380 F C -0.915 174.669 175.800 -0.359 0.000 1.096 380 F CA -0.974 56.764 58.000 -0.437 0.000 0.953 380 F CB 1.166 39.559 39.000 -1.012 0.000 1.345 380 F HN 0.632 nan 8.300 nan 0.000 0.468 381 K N 1.435 121.770 120.400 -0.108 0.000 2.444 381 K HA 0.673 4.982 4.320 -0.018 0.000 0.252 381 K C -1.456 175.191 176.600 0.079 0.000 0.993 381 K CA -0.983 55.241 56.287 -0.106 0.000 0.847 381 K CB 2.402 34.834 32.500 -0.113 0.000 1.340 381 K HN 0.833 nan 8.250 nan 0.000 0.446 382 L N 2.197 123.469 121.223 0.082 0.000 2.490 382 L HA 0.099 4.428 4.340 -0.018 0.000 0.274 382 L C 0.385 177.281 176.870 0.043 0.000 1.201 382 L CA -0.112 54.806 54.840 0.129 0.000 0.869 382 L CB 0.312 42.392 42.059 0.036 0.000 1.123 382 L HN 0.620 nan 8.230 nan 0.000 0.484 383 K N 2.481 122.896 120.400 0.025 0.000 2.511 383 K HA -0.038 4.271 4.320 -0.018 0.000 0.280 383 K C -0.383 176.204 176.600 -0.021 0.000 1.008 383 K CA -0.379 55.904 56.287 -0.006 0.000 1.050 383 K CB 0.209 32.693 32.500 -0.027 0.000 0.889 383 K HN 0.419 nan 8.250 nan 0.000 0.484 384 D N 1.659 122.050 120.400 -0.016 0.000 2.548 384 D HA -0.041 4.588 4.640 -0.018 0.000 0.231 384 D C 0.794 177.078 176.300 -0.025 0.000 1.142 384 D CA 1.015 55.004 54.000 -0.019 0.000 0.866 384 D CB 0.298 41.090 40.800 -0.014 0.000 1.190 384 D HN 0.731 nan 8.370 nan 0.000 0.469 385 G N 1.634 110.419 108.800 -0.026 0.000 2.306 385 G HA2 -0.214 3.735 3.960 -0.018 0.000 0.274 385 G HA3 -0.214 3.735 3.960 -0.018 0.000 0.274 385 G C 0.050 174.927 174.900 -0.038 0.000 0.890 385 G CA 0.984 46.067 45.100 -0.028 0.000 1.298 385 G HN 0.587 nan 8.290 nan 0.000 0.445 386 E N -0.343 119.826 120.200 -0.051 0.000 2.354 386 E HA 0.500 4.839 4.350 -0.018 0.000 0.283 386 E C -1.790 174.754 176.600 -0.094 0.000 0.938 386 E CA -0.833 55.526 56.400 -0.069 0.000 0.777 386 E CB 1.629 31.283 29.700 -0.076 0.000 1.222 386 E HN 0.094 nan 8.360 nan 0.000 0.423 387 D N 4.538 124.873 120.400 -0.107 0.000 2.336 387 D HA 0.298 4.927 4.640 -0.018 0.000 0.248 387 D C -1.924 174.278 176.300 -0.164 0.000 1.326 387 D CA -1.689 52.230 54.000 -0.135 0.000 0.973 387 D CB 1.539 42.288 40.800 -0.084 0.000 1.255 387 D HN 0.281 nan 8.370 nan 0.000 0.558 388 P HA 0.237 nan 4.420 nan 0.000 0.245 388 P C 0.764 177.967 177.300 -0.162 0.000 1.212 388 P CA 0.445 63.387 63.100 -0.263 0.000 0.774 388 P CB 0.380 31.804 31.700 -0.460 0.000 0.999 389 G N -0.261 108.435 108.800 -0.173 0.000 2.140 389 G HA2 -0.166 3.784 3.960 -0.018 0.000 0.211 389 G HA3 -0.166 3.784 3.960 -0.018 0.000 0.211 389 G C -0.298 174.685 174.900 0.139 0.000 1.013 389 G CA -0.055 45.048 45.100 0.005 0.000 0.705 389 G HN 0.562 nan 8.290 nan 0.000 0.508 390 Y N -2.398 117.932 120.300 0.050 0.000 2.641 390 Y HA 0.767 5.306 4.550 -0.018 0.000 0.333 390 Y C -0.055 175.884 175.900 0.066 0.000 1.174 390 Y CA -0.926 57.211 58.100 0.062 0.000 1.057 390 Y CB 0.382 38.881 38.460 0.066 0.000 1.322 390 Y HN 0.723 nan 8.280 nan 0.000 0.457 391 T N -0.891 113.811 114.554 0.247 0.000 2.936 391 T HA 0.445 4.784 4.350 -0.018 0.000 0.282 391 T C 0.643 175.486 174.700 0.239 0.000 1.003 391 T CA -0.930 61.275 62.100 0.175 0.000 1.005 391 T CB 1.104 70.080 68.868 0.180 0.000 1.097 391 T HN 0.855 nan 8.240 nan 0.000 0.532 392 L N -0.127 121.128 121.223 0.053 0.000 2.131 392 L HA -0.042 4.287 4.340 -0.018 0.000 0.210 392 L C 2.389 179.221 176.870 -0.064 0.000 1.092 392 L CA 1.307 56.119 54.840 -0.046 0.000 0.759 392 L CB -0.703 41.199 42.059 -0.261 0.000 0.903 392 L HN 0.703 nan 8.230 nan 0.000 0.435 393 Y N 0.689 121.004 120.300 0.025 0.000 2.097 393 Y HA -0.289 4.250 4.550 -0.019 0.000 0.282 393 Y C 2.560 178.480 175.900 0.033 0.000 1.152 393 Y CA 1.338 59.450 58.100 0.021 0.000 1.136 393 Y CB -0.692 37.784 38.460 0.027 0.000 0.975 393 Y HN 0.253 nan 8.280 nan 0.000 0.498 394 D N -0.193 120.349 120.400 0.236 0.000 2.106 394 D HA -0.193 4.436 4.640 -0.018 0.000 0.191 394 D C 2.251 178.592 176.300 0.068 0.000 0.997 394 D CA 1.343 55.435 54.000 0.153 0.000 0.834 394 D CB -0.717 40.196 40.800 0.189 0.000 0.956 394 D HN 0.220 nan 8.370 nan 0.000 0.448 395 L N 0.933 122.174 121.223 0.030 0.000 2.042 395 L HA -0.145 4.184 4.340 -0.018 0.000 0.210 395 L C 2.375 179.190 176.870 -0.093 0.000 1.076 395 L CA 1.603 56.368 54.840 -0.124 0.000 0.749 395 L CB -1.012 40.936 42.059 -0.186 0.000 0.893 395 L HN -0.068 nan 8.230 nan 0.000 0.432 396 S N -1.086 114.597 115.700 -0.027 0.000 2.383 396 S HA -0.275 4.184 4.470 -0.018 0.000 0.229 396 S C 2.062 176.684 174.600 0.036 0.000 1.030 396 S CA 1.688 59.892 58.200 0.007 0.000 1.002 396 S CB -0.345 62.877 63.200 0.036 0.000 0.829 396 S HN 0.666 nan 8.310 nan 0.000 0.467 397 E N 0.074 120.303 120.200 0.047 0.000 2.046 397 E HA -0.132 4.207 4.350 -0.018 0.000 0.190 397 E C 2.337 178.941 176.600 0.006 0.000 0.982 397 E CA 0.592 57.016 56.400 0.041 0.000 0.800 397 E CB -0.111 29.619 29.700 0.051 0.000 0.756 397 E HN 0.256 nan 8.360 nan 0.000 0.449 398 R N 0.594 121.082 120.500 -0.020 0.000 2.113 398 R HA -0.182 4.147 4.340 -0.018 0.000 0.244 398 R C 2.515 178.797 176.300 -0.030 0.000 1.142 398 R CA 1.130 57.193 56.100 -0.063 0.000 0.953 398 R CB -1.166 29.084 30.300 -0.083 0.000 0.860 398 R HN 0.357 nan 8.270 nan 0.000 0.438 399 L N 0.042 121.263 121.223 -0.003 0.000 2.046 399 L HA -0.133 4.196 4.340 -0.018 0.000 0.208 399 L C 2.792 179.765 176.870 0.172 0.000 1.077 399 L CA 1.198 56.094 54.840 0.094 0.000 0.747 399 L CB -0.339 41.758 42.059 0.064 0.000 0.896 399 L HN 0.180 nan 8.230 nan 0.000 0.432 400 R N -0.060 120.505 120.500 0.109 0.000 2.103 400 R HA -0.204 4.125 4.340 -0.018 0.000 0.242 400 R C 2.286 178.614 176.300 0.046 0.000 1.142 400 R CA 1.404 57.557 56.100 0.088 0.000 0.960 400 R CB -0.409 29.928 30.300 0.060 0.000 0.858 400 R HN 0.339 nan 8.270 nan 0.000 0.439 401 L N -0.087 121.144 121.223 0.013 0.000 2.187 401 L HA -0.189 4.140 4.340 -0.018 0.000 0.213 401 L C 1.602 178.463 176.870 -0.015 0.000 1.100 401 L CA 1.386 56.210 54.840 -0.026 0.000 0.765 401 L CB -0.103 41.905 42.059 -0.085 0.000 0.904 401 L HN 0.123 nan 8.230 nan 0.000 0.437 402 R N -0.735 119.788 120.500 0.038 0.000 2.515 402 R HA 0.188 4.517 4.340 -0.018 0.000 0.294 402 R C 1.070 177.345 176.300 -0.041 0.000 1.021 402 R CA 0.526 56.655 56.100 0.049 0.000 1.081 402 R CB 0.460 30.852 30.300 0.153 0.000 1.263 402 R HN 0.346 nan 8.270 nan 0.000 0.557 403 G N -0.223 108.535 108.800 -0.070 0.000 2.195 403 G HA2 -0.259 3.690 3.960 -0.018 0.000 0.246 403 G HA3 -0.259 3.690 3.960 -0.018 0.000 0.246 403 G C -0.322 174.467 174.900 -0.185 0.000 0.984 403 G CA -0.289 44.696 45.100 -0.193 0.000 0.633 403 G HN 0.301 nan 8.290 nan 0.000 0.525 404 W N 0.238 121.561 121.300 0.039 0.000 2.512 404 W HA 0.698 5.347 4.660 -0.017 0.000 0.335 404 W C 0.397 176.931 176.519 0.025 0.000 1.088 404 W CA -0.950 56.420 57.345 0.043 0.000 1.236 404 W CB 1.284 30.782 29.460 0.064 0.000 1.307 404 W HN 0.107 nan 8.180 nan 0.000 0.567 405 Q N 2.322 122.296 119.800 0.289 0.000 2.431 405 Q HA 0.463 4.792 4.340 -0.018 0.000 0.249 405 Q C -1.597 174.489 176.000 0.143 0.000 1.025 405 Q CA -0.279 55.630 55.803 0.176 0.000 0.835 405 Q CB 0.917 29.731 28.738 0.126 0.000 1.207 405 Q HN 0.360 nan 8.270 nan 0.000 0.490 406 V N 7.710 127.693 119.914 0.114 0.000 2.349 406 V HA 0.472 4.581 4.120 -0.018 0.000 0.284 406 V C -2.209 173.908 176.094 0.038 0.000 1.014 406 V CA -1.736 60.595 62.300 0.050 0.000 0.826 406 V CB 1.407 33.246 31.823 0.027 0.000 1.009 406 V HN 0.763 nan 8.190 nan 0.000 0.431 407 P HA 0.334 nan 4.420 nan 0.000 0.276 407 P C -0.619 176.672 177.300 -0.015 0.000 1.235 407 P CA 0.065 63.239 63.100 0.123 0.000 0.772 407 P CB 1.396 33.245 31.700 0.248 0.000 0.871 408 A N 4.554 127.354 122.820 -0.033 0.000 2.303 408 A HA 0.794 5.103 4.320 -0.018 0.000 0.320 408 A C -0.566 176.949 177.584 -0.114 0.000 1.192 408 A CA -0.477 51.376 52.037 -0.307 0.000 0.821 408 A CB 0.151 18.919 19.000 -0.387 0.000 1.188 408 A HN 0.546 nan 8.150 nan 0.000 0.492 409 F N -0.266 119.577 119.950 -0.178 0.000 2.715 409 F HA 0.822 5.338 4.527 -0.018 0.000 0.318 409 F C 0.002 175.760 175.800 -0.069 0.000 1.141 409 F CA -0.659 57.319 58.000 -0.037 0.000 0.950 409 F CB 1.090 40.088 39.000 -0.004 0.000 1.374 409 F HN 0.470 nan 8.300 nan 0.000 0.477 410 T N 0.142 114.879 114.554 0.305 0.000 2.867 410 T HA 0.722 5.061 4.350 -0.018 0.000 0.282 410 T C -0.399 174.447 174.700 0.244 0.000 1.000 410 T CA -0.787 61.416 62.100 0.172 0.000 1.042 410 T CB 1.234 70.189 68.868 0.143 0.000 0.973 410 T HN 0.749 nan 8.240 nan 0.000 0.465 411 L N 2.216 123.503 121.223 0.107 0.000 2.436 411 L HA 0.523 4.852 4.340 -0.018 0.000 0.265 411 L C 1.659 178.481 176.870 -0.081 0.000 1.168 411 L CA -0.805 54.033 54.840 -0.003 0.000 0.815 411 L CB -0.035 41.989 42.059 -0.060 0.000 1.109 411 L HN 0.992 nan 8.230 nan 0.000 0.462 412 G N 0.397 109.058 108.800 -0.231 0.000 2.418 412 G HA2 0.340 4.289 3.960 -0.018 0.000 0.276 412 G HA3 0.340 4.289 3.960 -0.018 0.000 0.276 412 G C 0.817 175.661 174.900 -0.094 0.000 1.442 412 G CA 0.045 45.056 45.100 -0.149 0.000 1.066 412 G HN 1.036 nan 8.290 nan 0.000 0.553 413 G N -0.284 108.480 108.800 -0.059 0.000 2.700 413 G HA2 -0.369 3.580 3.960 -0.018 0.000 0.350 413 G HA3 -0.369 3.580 3.960 -0.018 0.000 0.350 413 G C 0.934 175.815 174.900 -0.032 0.000 1.250 413 G CA 1.160 46.237 45.100 -0.038 0.000 0.978 413 G HN 0.733 nan 8.290 nan 0.000 0.551 414 E N 1.205 121.381 120.200 -0.041 0.000 2.465 414 E HA 0.500 4.839 4.350 -0.018 0.000 0.195 414 E C 1.465 178.041 176.600 -0.040 0.000 1.028 414 E CA 0.370 56.750 56.400 -0.034 0.000 0.899 414 E CB 0.512 30.192 29.700 -0.034 0.000 1.032 414 E HN 0.628 nan 8.360 nan 0.000 0.468 415 A N 0.630 123.420 122.820 -0.050 0.000 2.610 415 A HA 0.083 4.392 4.320 -0.018 0.000 0.286 415 A C 1.561 179.125 177.584 -0.033 0.000 1.306 415 A CA -0.168 51.840 52.037 -0.048 0.000 0.942 415 A CB -0.119 18.842 19.000 -0.066 0.000 1.112 415 A HN 0.102 nan 8.150 nan 0.000 0.527 416 T N -0.739 113.803 114.554 -0.020 0.000 2.962 416 T HA -0.109 4.230 4.350 -0.018 0.000 0.270 416 T C 1.293 176.000 174.700 0.011 0.000 1.088 416 T CA 1.783 63.883 62.100 0.000 0.000 1.127 416 T CB -0.419 68.452 68.868 0.005 0.000 0.883 416 T HN 0.424 nan 8.240 nan 0.000 0.493 417 D N 0.446 120.846 120.400 -0.000 0.000 2.351 417 D HA 0.087 4.716 4.640 -0.018 0.000 0.216 417 D C 0.294 176.589 176.300 -0.008 0.000 0.968 417 D CA 0.510 54.510 54.000 0.001 0.000 0.899 417 D CB -0.067 40.729 40.800 -0.007 0.000 0.907 417 D HN 0.490 nan 8.370 nan 0.000 0.514 418 I N 0.671 121.229 120.570 -0.021 0.000 2.354 418 I HA 0.171 4.330 4.170 -0.018 0.000 0.292 418 I C -0.443 175.624 176.117 -0.083 0.000 0.989 418 I CA -0.838 60.431 61.300 -0.052 0.000 1.188 418 I CB 2.195 40.158 38.000 -0.062 0.000 1.342 418 I HN -0.390 nan 8.210 nan 0.000 0.457 419 V N 6.985 126.813 119.914 -0.143 0.000 2.398 419 V HA 0.445 4.554 4.120 -0.018 0.000 0.286 419 V C 0.073 175.938 176.094 -0.382 0.000 1.026 419 V CA -0.659 61.474 62.300 -0.279 0.000 0.868 419 V CB 1.572 33.177 31.823 -0.363 0.000 0.982 419 V HN 0.542 nan 8.190 nan 0.000 0.443 420 V N 2.408 121.981 119.914 -0.568 0.000 2.864 420 V HA 0.716 4.825 4.120 -0.018 0.000 0.314 420 V C -0.400 175.137 176.094 -0.928 0.000 1.073 420 V CA -0.953 60.927 62.300 -0.700 0.000 0.956 420 V CB 2.001 33.446 31.823 -0.630 0.000 1.023 420 V HN 0.843 nan 8.190 nan 0.000 0.435 421 M N 3.297 122.305 119.600 -0.987 0.000 2.363 421 M HA 0.593 5.062 4.480 -0.018 0.000 0.343 421 M C -0.390 175.434 176.300 -0.792 0.000 1.165 421 M CA -0.558 54.187 55.300 -0.926 0.000 1.046 421 M CB 1.238 33.176 32.600 -1.103 0.000 1.648 421 M HN 0.919 nan 8.290 nan 0.000 0.452 422 R N 5.545 125.786 120.500 -0.432 0.000 2.483 422 R HA 0.517 4.846 4.340 -0.018 0.000 0.303 422 R C -2.074 174.179 176.300 -0.079 0.000 0.987 422 R CA -0.422 55.575 56.100 -0.173 0.000 0.881 422 R CB 1.044 31.375 30.300 0.052 0.000 1.177 422 R HN 0.795 nan 8.270 nan 0.000 0.451 423 I N 5.133 125.668 120.570 -0.059 0.000 2.321 423 I HA 0.285 4.444 4.170 -0.018 0.000 0.291 423 I C 0.117 176.162 176.117 -0.119 0.000 0.998 423 I CA -0.629 60.627 61.300 -0.074 0.000 1.227 423 I CB 1.701 39.691 38.000 -0.016 0.000 1.368 423 I HN 0.399 nan 8.210 nan 0.000 0.466 424 M N 5.605 125.080 119.600 -0.208 0.000 2.144 424 M HA 0.255 4.724 4.480 -0.018 0.000 0.356 424 M C -0.925 175.246 176.300 -0.216 0.000 1.217 424 M CA -0.312 54.826 55.300 -0.271 0.000 1.087 424 M CB 1.053 33.371 32.600 -0.470 0.000 1.609 424 M HN 0.545 nan 8.290 nan 0.000 0.467 425 C N 5.644 124.892 119.300 -0.086 0.000 2.203 425 C HA 0.547 4.996 4.460 -0.018 0.000 0.325 425 C C 0.785 175.815 174.990 0.067 0.000 1.156 425 C CA -0.819 58.222 59.018 0.039 0.000 1.597 425 C CB -0.486 27.335 27.740 0.135 0.000 2.148 425 C HN 0.878 nan 8.230 nan 0.000 0.472 426 R N 2.465 122.964 120.500 -0.002 0.000 2.893 426 R HA 0.628 4.957 4.340 -0.018 0.000 0.245 426 R C -0.081 176.196 176.300 -0.039 0.000 1.192 426 R CA -0.861 55.186 56.100 -0.088 0.000 1.077 426 R CB 0.827 30.979 30.300 -0.248 0.000 1.253 426 R HN 0.629 nan 8.270 nan 0.000 0.505 427 R N -0.405 120.028 120.500 -0.112 0.000 2.522 427 R HA 0.163 4.492 4.340 -0.018 0.000 0.284 427 R C 0.299 176.471 176.300 -0.214 0.000 1.032 427 R CA 1.723 57.720 56.100 -0.171 0.000 1.049 427 R CB 0.053 30.227 30.300 -0.209 0.000 0.956 427 R HN 0.964 nan 8.270 nan 0.000 0.422 428 G N 3.643 112.241 108.800 -0.336 0.000 2.232 428 G HA2 -0.279 3.670 3.960 -0.018 0.000 0.226 428 G HA3 -0.279 3.670 3.960 -0.018 0.000 0.226 428 G C -0.167 174.611 174.900 -0.202 0.000 0.996 428 G CA 0.014 44.898 45.100 -0.360 0.000 0.626 428 G HN 0.587 nan 8.290 nan 0.000 0.509 429 F N 3.973 123.789 119.950 -0.222 0.000 2.541 429 F HA 0.584 5.100 4.527 -0.019 0.000 0.351 429 F C 0.369 176.182 175.800 0.021 0.000 1.209 429 F CA -1.171 56.748 58.000 -0.134 0.000 1.277 429 F CB 0.131 39.105 39.000 -0.044 0.000 1.632 429 F HN 0.024 nan 8.300 nan 0.000 0.619 430 E N 3.326 123.481 120.200 -0.075 0.000 2.314 430 E HA 0.065 4.404 4.350 -0.018 0.000 0.262 430 E C 1.265 177.808 176.600 -0.095 0.000 1.093 430 E CA -0.425 55.966 56.400 -0.015 0.000 0.908 430 E CB 0.904 30.673 29.700 0.114 0.000 1.091 430 E HN 0.594 nan 8.360 nan 0.000 0.425 431 M N 1.630 121.154 119.600 -0.127 0.000 2.270 431 M HA -0.293 4.176 4.480 -0.018 0.000 0.254 431 M C 0.988 177.177 176.300 -0.185 0.000 1.072 431 M CA 1.978 57.165 55.300 -0.188 0.000 1.077 431 M CB -0.501 31.974 32.600 -0.208 0.000 1.288 431 M HN 0.434 nan 8.290 nan 0.000 0.424 432 D N -0.948 119.349 120.400 -0.172 0.000 2.172 432 D HA -0.188 4.441 4.640 -0.018 0.000 0.196 432 D C 1.853 177.964 176.300 -0.315 0.000 0.999 432 D CA 1.694 55.531 54.000 -0.271 0.000 0.856 432 D CB -0.423 40.137 40.800 -0.401 0.000 0.934 432 D HN 0.506 nan 8.370 nan 0.000 0.453 433 F N 0.824 120.662 119.950 -0.186 0.000 2.293 433 F HA 0.100 4.615 4.527 -0.019 0.000 0.297 433 F C 2.492 178.183 175.800 -0.181 0.000 1.089 433 F CA 0.517 58.463 58.000 -0.090 0.000 1.377 433 F CB -0.481 38.482 39.000 -0.061 0.000 1.051 433 F HN -0.107 nan 8.300 nan 0.000 0.511 434 A N 0.138 122.743 122.820 -0.357 0.000 1.883 434 A HA -0.200 4.109 4.320 -0.018 0.000 0.217 434 A C 2.236 179.851 177.584 0.053 0.000 1.186 434 A CA 1.708 53.666 52.037 -0.132 0.000 0.624 434 A CB -0.628 18.341 19.000 -0.051 0.000 0.822 434 A HN 0.229 nan 8.150 nan 0.000 0.444 435 E N -0.608 119.622 120.200 0.050 0.000 2.097 435 E HA -0.206 4.133 4.350 -0.018 0.000 0.196 435 E C 1.949 178.602 176.600 0.090 0.000 1.000 435 E CA 1.499 57.950 56.400 0.085 0.000 0.804 435 E CB -0.412 29.294 29.700 0.010 0.000 0.740 435 E HN 0.522 nan 8.360 nan 0.000 0.454 436 L N 0.768 122.064 121.223 0.123 0.000 2.131 436 L HA -0.024 4.305 4.340 -0.018 0.000 0.206 436 L C 2.199 179.239 176.870 0.284 0.000 1.087 436 L CA 1.137 56.113 54.840 0.225 0.000 0.767 436 L CB -0.637 41.593 42.059 0.286 0.000 0.917 436 L HN 0.124 nan 8.230 nan 0.000 0.441 437 L N -1.005 120.295 121.223 0.129 0.000 2.079 437 L HA -0.240 4.089 4.340 -0.018 0.000 0.210 437 L C 2.443 179.261 176.870 -0.086 0.000 1.081 437 L CA 1.745 56.386 54.840 -0.330 0.000 0.752 437 L CB -0.261 41.407 42.059 -0.652 0.000 0.896 437 L HN 0.366 nan 8.230 nan 0.000 0.433 438 L N -0.388 120.829 121.223 -0.009 0.000 2.093 438 L HA -0.243 4.086 4.340 -0.018 0.000 0.208 438 L C 2.487 179.408 176.870 0.086 0.000 1.085 438 L CA 1.240 56.081 54.840 0.000 0.000 0.755 438 L CB -0.305 41.737 42.059 -0.028 0.000 0.904 438 L HN 0.324 nan 8.230 nan 0.000 0.435 439 E N -0.170 120.092 120.200 0.103 0.000 2.077 439 E HA -0.237 4.102 4.350 -0.018 0.000 0.193 439 E C 1.646 178.332 176.600 0.144 0.000 0.989 439 E CA 1.295 57.766 56.400 0.118 0.000 0.800 439 E CB 0.119 29.890 29.700 0.117 0.000 0.746 439 E HN 0.437 nan 8.360 nan 0.000 0.452 440 D N -0.595 119.913 120.400 0.179 0.000 2.183 440 D HA -0.135 4.494 4.640 -0.018 0.000 0.203 440 D C 1.581 177.960 176.300 0.132 0.000 0.969 440 D CA 0.646 54.761 54.000 0.193 0.000 0.842 440 D CB -0.179 40.835 40.800 0.356 0.000 0.957 440 D HN 0.205 nan 8.370 nan 0.000 0.484 441 Y N 1.898 122.186 120.300 -0.021 0.000 2.145 441 Y HA -0.194 4.345 4.550 -0.019 0.000 0.286 441 Y C 2.150 178.044 175.900 -0.010 0.000 1.145 441 Y CA 1.650 59.726 58.100 -0.040 0.000 1.148 441 Y CB 0.147 38.566 38.460 -0.068 0.000 0.981 441 Y HN -0.158 nan 8.280 nan 0.000 0.507 442 K N -0.523 120.015 120.400 0.230 0.000 2.057 442 K HA -0.094 4.215 4.320 -0.018 0.000 0.206 442 K C 2.317 178.972 176.600 0.093 0.000 1.050 442 K CA 1.016 57.398 56.287 0.160 0.000 0.935 442 K CB -0.357 32.218 32.500 0.125 0.000 0.715 442 K HN 0.336 nan 8.250 nan 0.000 0.439 443 A N 1.030 123.904 122.820 0.091 0.000 1.972 443 A HA -0.155 4.154 4.320 -0.018 0.000 0.219 443 A C 2.131 179.760 177.584 0.074 0.000 1.169 443 A CA 1.847 53.937 52.037 0.087 0.000 0.635 443 A CB -0.445 18.609 19.000 0.090 0.000 0.810 443 A HN 0.177 nan 8.150 nan 0.000 0.446 444 S N -0.081 115.623 115.700 0.006 0.000 2.371 444 S HA -0.023 4.436 4.470 -0.018 0.000 0.224 444 S C 1.786 176.355 174.600 -0.052 0.000 1.029 444 S CA 1.216 59.392 58.200 -0.039 0.000 0.978 444 S CB -0.426 62.682 63.200 -0.153 0.000 0.833 444 S HN 0.520 nan 8.310 nan 0.000 0.466 445 L N 1.247 122.389 121.223 -0.135 0.000 2.079 445 L HA -0.124 4.205 4.340 -0.018 0.000 0.210 445 L C 2.582 179.451 176.870 -0.003 0.000 1.081 445 L CA 1.219 55.963 54.840 -0.160 0.000 0.752 445 L CB -0.404 41.594 42.059 -0.102 0.000 0.896 445 L HN 0.269 nan 8.230 nan 0.000 0.433 446 K N -0.708 119.727 120.400 0.057 0.000 2.057 446 K HA -0.221 4.088 4.320 -0.018 0.000 0.206 446 K C 2.234 178.911 176.600 0.129 0.000 1.050 446 K CA 1.384 57.723 56.287 0.086 0.000 0.935 446 K CB -0.171 32.385 32.500 0.092 0.000 0.715 446 K HN 0.108 nan 8.250 nan 0.000 0.439 447 Y N 1.455 121.792 120.300 0.062 0.000 2.114 447 Y HA -0.228 4.312 4.550 -0.018 0.000 0.284 447 Y C 1.854 177.864 175.900 0.183 0.000 1.143 447 Y CA 1.589 59.779 58.100 0.150 0.000 1.135 447 Y CB -0.158 38.344 38.460 0.071 0.000 0.980 447 Y HN -0.012 nan 8.280 nan 0.000 0.499 448 L N -0.955 120.404 121.223 0.227 0.000 2.127 448 L HA -0.280 4.049 4.340 -0.018 0.000 0.211 448 L C 2.793 179.723 176.870 0.101 0.000 1.089 448 L CA 1.693 56.621 54.840 0.147 0.000 0.757 448 L CB -0.795 41.300 42.059 0.061 0.000 0.899 448 L HN 0.237 nan 8.230 nan 0.000 0.434 449 S N -0.353 115.389 115.700 0.069 0.000 2.355 449 S HA -0.186 4.273 4.470 -0.018 0.000 0.222 449 S C 1.633 176.204 174.600 -0.049 0.000 1.031 449 S CA 1.466 59.690 58.200 0.039 0.000 0.993 449 S CB -0.188 63.036 63.200 0.042 0.000 0.859 449 S HN 0.399 nan 8.310 nan 0.000 0.453 450 D N 0.356 120.678 120.400 -0.129 0.000 2.350 450 D HA 0.032 4.661 4.640 -0.018 0.000 0.216 450 D C -0.147 175.764 176.300 -0.648 0.000 0.968 450 D CA 0.833 54.610 54.000 -0.372 0.000 0.894 450 D CB -0.147 40.364 40.800 -0.481 0.000 0.909 450 D HN 0.606 nan 8.370 nan 0.000 0.520 451 H N -1.595 117.360 119.070 -0.192 0.000 2.429 451 H HA 0.222 4.767 4.556 -0.018 0.000 0.231 451 H C -1.851 173.441 175.328 -0.059 0.000 1.416 451 H CA -1.227 54.716 56.048 -0.174 0.000 1.443 451 H CB 1.351 30.914 29.762 -0.331 0.000 1.591 451 H HN -0.089 nan 8.280 nan 0.000 0.507 452 P HA -0.127 nan 4.420 nan 0.000 0.222 452 P C 1.231 178.569 177.300 0.062 0.000 1.147 452 P CA 1.005 64.133 63.100 0.047 0.000 0.790 452 P CB 0.430 32.139 31.700 0.015 0.000 0.780 453 K N -0.422 120.016 120.400 0.063 0.000 2.147 453 K HA -0.081 4.228 4.320 -0.018 0.000 0.205 453 K C 1.916 178.560 176.600 0.073 0.000 1.049 453 K CA 0.956 57.279 56.287 0.060 0.000 0.936 453 K CB -0.671 31.862 32.500 0.055 0.000 0.722 453 K HN 0.201 nan 8.250 nan 0.000 0.446 454 L N 1.269 122.550 121.223 0.097 0.000 2.187 454 L HA -0.179 4.150 4.340 -0.018 0.000 0.213 454 L C 1.448 178.381 176.870 0.106 0.000 1.100 454 L CA 0.649 55.553 54.840 0.107 0.000 0.765 454 L CB -0.294 41.851 42.059 0.143 0.000 0.904 454 L HN 0.316 nan 8.230 nan 0.000 0.437 455 Q N 0.009 119.874 119.800 0.108 0.000 2.263 455 Q HA 0.132 4.461 4.340 -0.018 0.000 0.289 455 Q C 1.090 177.142 176.000 0.087 0.000 1.061 455 Q CA 0.849 56.721 55.803 0.114 0.000 0.927 455 Q CB 0.460 29.258 28.738 0.100 0.000 1.154 455 Q HN 0.355 nan 8.270 nan 0.000 0.378 456 G N 3.794 112.653 108.800 0.099 0.000 2.199 456 G HA2 -0.299 3.650 3.960 -0.018 0.000 0.254 456 G HA3 -0.299 3.650 3.960 -0.018 0.000 0.254 456 G C 0.596 175.530 174.900 0.056 0.000 0.982 456 G CA 0.380 45.527 45.100 0.078 0.000 0.632 456 G HN 0.705 nan 8.290 nan 0.000 0.529 457 I N 1.502 122.106 120.570 0.057 0.000 2.202 457 I HA 0.153 4.312 4.170 -0.018 0.000 0.242 457 I C 2.133 178.255 176.117 0.007 0.000 1.091 457 I CA 1.129 62.448 61.300 0.032 0.000 1.368 457 I CB -0.330 37.693 38.000 0.039 0.000 1.058 457 I HN 0.427 nan 8.210 nan 0.000 0.410 458 A N 1.534 124.370 122.820 0.026 0.000 2.401 458 A HA 0.244 4.553 4.320 -0.018 0.000 0.259 458 A C 0.555 178.049 177.584 -0.151 0.000 1.103 458 A CA -0.163 51.867 52.037 -0.013 0.000 0.789 458 A CB 0.111 19.149 19.000 0.064 0.000 1.035 458 A HN 0.532 nan 8.150 nan 0.000 0.491 459 Q N 1.140 120.763 119.800 -0.295 0.000 1.989 459 Q HA 0.189 4.518 4.340 -0.018 0.000 0.215 459 Q C -0.362 175.252 176.000 -0.643 0.000 0.809 459 Q CA -0.419 54.978 55.803 -0.675 0.000 1.024 459 Q CB 0.020 28.519 28.738 -0.398 0.000 1.236 459 Q HN 0.612 nan 8.270 nan 0.000 0.429 460 Q N 1.939 121.524 119.800 -0.359 0.000 2.274 460 Q HA 0.294 4.623 4.340 -0.018 0.000 0.256 460 Q C -0.858 175.151 176.000 0.015 0.000 0.927 460 Q CA -0.127 55.592 55.803 -0.141 0.000 0.939 460 Q CB 0.984 29.700 28.738 -0.036 0.000 1.201 460 Q HN 0.109 nan 8.270 nan 0.000 0.426 461 N N 1.363 120.136 118.700 0.121 0.000 2.458 461 N HA 0.090 4.819 4.740 -0.018 0.000 0.258 461 N C -0.754 174.904 175.510 0.247 0.000 1.219 461 N CA 0.299 53.532 53.050 0.306 0.000 0.902 461 N CB 0.624 39.263 38.487 0.254 0.000 1.076 461 N HN 0.518 nan 8.380 nan 0.000 0.455 462 S N 1.135 117.009 115.700 0.290 0.000 2.632 462 S HA 0.218 4.677 4.470 -0.018 0.000 0.267 462 S C 0.111 174.836 174.600 0.207 0.000 1.276 462 S CA -0.623 57.720 58.200 0.238 0.000 0.998 462 S CB 0.310 63.653 63.200 0.238 0.000 0.953 462 S HN 0.440 nan 8.310 nan 0.000 0.547 463 F N 2.911 122.885 119.950 0.041 0.000 2.612 463 F HA 0.086 4.602 4.527 -0.019 0.000 0.389 463 F C 1.356 177.097 175.800 -0.099 0.000 1.055 463 F CA 0.004 57.995 58.000 -0.014 0.000 1.232 463 F CB 0.296 39.306 39.000 0.018 0.000 1.044 463 F HN 0.631 nan 8.300 nan 0.000 0.560 464 K N 4.176 124.072 120.400 -0.840 0.000 2.477 464 K HA 0.113 4.422 4.320 -0.018 0.000 0.208 464 K C 0.533 176.475 176.600 -1.097 0.000 1.117 464 K CA -0.048 55.620 56.287 -1.031 0.000 1.039 464 K CB 0.020 31.614 32.500 -1.509 0.000 0.937 464 K HN 0.621 nan 8.250 nan 0.000 0.570 465 H N 0.447 118.788 119.070 -1.216 0.000 2.547 465 H HA 0.175 4.720 4.556 -0.019 0.000 0.272 465 H C 0.151 175.086 175.328 -0.655 0.000 0.971 465 H CA 0.958 56.520 56.048 -0.809 0.000 1.245 465 H CB 1.302 30.753 29.762 -0.518 0.000 1.440 465 H HN 0.238 nan 8.280 nan 0.000 0.540 466 T N 0.000 114.259 114.554 -0.491 0.000 3.816 466 T HA 0.000 4.339 4.350 -0.018 0.000 0.228 466 T CA 0.000 61.978 62.100 -0.203 0.000 1.349 466 T CB 0.000 68.814 68.868 -0.090 0.000 0.612 466 T HN 0.000 nan 8.240 nan 0.000 0.658