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 3fz7_1_B 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 0.008 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 0.004 0.000 0.812 13 L N 2.419 123.649 121.223 0.010 0.000 2.367 13 L HA 0.451 4.781 4.340 -0.018 0.000 0.275 13 L C 0.095 176.976 176.870 0.019 0.000 1.129 13 L CA 0.266 55.113 54.840 0.011 0.000 0.839 13 L CB 0.580 42.646 42.059 0.012 0.000 1.133 13 L HN 0.175 nan 8.230 nan 0.000 0.453 14 L N 2.113 123.346 121.223 0.016 0.000 2.322 14 L HA 0.552 4.881 4.340 -0.018 0.000 0.269 14 L C -0.196 176.690 176.870 0.026 0.000 1.012 14 L CA -0.723 54.133 54.840 0.026 0.000 0.815 14 L CB 1.787 43.856 42.059 0.016 0.000 1.295 14 L HN 0.526 nan 8.230 nan 0.000 0.438 15 D N -0.377 120.052 120.400 0.048 0.000 2.217 15 D HA 0.159 4.788 4.640 -0.018 0.000 0.243 15 D C 0.590 176.857 176.300 -0.055 0.000 1.054 15 D CA -0.208 53.803 54.000 0.018 0.000 0.838 15 D CB 2.102 42.987 40.800 0.143 0.000 1.162 15 D HN 0.581 nan 8.370 nan 0.000 0.472 16 S N 3.561 119.192 115.700 -0.115 0.000 2.496 16 S HA -0.032 4.427 4.470 -0.018 0.000 0.224 16 S C 1.597 176.081 174.600 -0.194 0.000 0.996 16 S CA 0.224 58.352 58.200 -0.120 0.000 0.927 16 S CB 0.159 63.297 63.200 -0.103 0.000 0.774 16 S HN 0.470 nan 8.310 nan 0.000 0.524 17 R N 0.131 120.405 120.500 -0.375 0.000 2.066 17 R HA 0.127 4.456 4.340 -0.018 0.000 0.232 17 R C 1.163 177.171 176.300 -0.486 0.000 1.131 17 R CA 1.659 57.408 56.100 -0.585 0.000 0.955 17 R CB -0.344 29.284 30.300 -1.120 0.000 0.851 17 R HN 0.494 nan 8.270 nan 0.000 0.432 18 F N -0.600 119.346 119.950 -0.008 0.000 2.721 18 F HA 0.340 4.854 4.527 -0.020 0.000 0.301 18 F C 1.200 176.998 175.800 -0.004 0.000 1.096 18 F CA -0.006 57.992 58.000 -0.002 0.000 1.308 18 F CB -0.041 38.959 39.000 -0.001 0.000 1.086 18 F HN 0.119 nan 8.300 nan 0.000 0.587 19 G N 1.420 110.271 108.800 0.084 0.000 2.372 19 G HA2 0.088 4.038 3.960 -0.018 0.000 0.297 19 G HA3 0.088 4.038 3.960 -0.018 0.000 0.297 19 G C 0.003 174.952 174.900 0.082 0.000 1.005 19 G CA 0.298 45.432 45.100 0.057 0.000 1.173 19 G HN 0.852 nan 8.290 nan 0.000 0.511 20 A N -0.234 122.647 122.820 0.102 0.000 2.586 20 A HA 0.782 5.091 4.320 -0.018 0.000 0.291 20 A C 0.115 177.748 177.584 0.083 0.000 1.062 20 A CA 0.042 52.133 52.037 0.090 0.000 0.666 20 A CB 0.672 19.736 19.000 0.107 0.000 1.281 20 A HN 0.929 nan 8.150 nan 0.000 0.421 21 K N 0.758 121.188 120.400 0.050 0.000 2.550 21 K HA 0.142 4.452 4.320 -0.018 0.000 0.280 21 K C 0.479 177.115 176.600 0.061 0.000 0.987 21 K CA 0.718 57.029 56.287 0.041 0.000 1.048 21 K CB 0.243 32.754 32.500 0.019 0.000 0.879 21 K HN 0.782 nan 8.250 nan 0.000 0.491 22 S N 4.394 120.127 115.700 0.056 0.000 2.533 22 S HA 0.180 4.639 4.470 -0.018 0.000 0.282 22 S C -0.009 174.625 174.600 0.056 0.000 1.304 22 S CA -0.564 57.678 58.200 0.070 0.000 1.063 22 S CB 0.106 63.334 63.200 0.046 0.000 0.881 22 S HN 0.454 nan 8.310 nan 0.000 0.493 23 I N 4.185 124.798 120.570 0.072 0.000 2.362 23 I HA 0.285 4.444 4.170 -0.018 0.000 0.289 23 I C 0.046 176.188 176.117 0.042 0.000 0.994 23 I CA -0.447 60.876 61.300 0.038 0.000 1.158 23 I CB 1.852 39.854 38.000 0.002 0.000 1.315 23 I HN 0.553 nan 8.210 nan 0.000 0.451 24 S N 3.311 119.023 115.700 0.021 0.000 2.456 24 S HA 0.224 4.683 4.470 -0.018 0.000 0.316 24 S C 1.125 175.722 174.600 -0.004 0.000 1.089 24 S CA -0.456 57.752 58.200 0.012 0.000 1.101 24 S CB 1.169 64.373 63.200 0.007 0.000 0.995 24 S HN 0.793 nan 8.310 nan 0.000 0.468 25 T N 3.487 118.036 114.554 -0.009 0.000 2.962 25 T HA -0.028 4.312 4.350 -0.018 0.000 0.270 25 T C 1.642 176.325 174.700 -0.029 0.000 1.088 25 T CA 0.623 62.707 62.100 -0.027 0.000 1.127 25 T CB -0.309 68.540 68.868 -0.031 0.000 0.883 25 T HN 0.621 nan 8.240 nan 0.000 0.493 26 I N 1.926 122.484 120.570 -0.021 0.000 2.400 26 I HA 0.272 4.431 4.170 -0.018 0.000 0.248 26 I C 1.896 178.002 176.117 -0.018 0.000 1.109 26 I CA -0.137 61.150 61.300 -0.020 0.000 1.425 26 I CB -1.920 36.070 38.000 -0.017 0.000 1.094 26 I HN 0.308 nan 8.210 nan 0.000 0.425 27 A N 1.013 123.825 122.820 -0.013 0.000 2.511 27 A HA 0.130 4.439 4.320 -0.018 0.000 0.242 27 A C 1.046 178.618 177.584 -0.019 0.000 1.069 27 A CA 0.492 52.522 52.037 -0.011 0.000 0.763 27 A CB 0.134 19.132 19.000 -0.003 0.000 1.001 27 A HN 0.479 nan 8.150 nan 0.000 0.498 28 E N 0.321 120.509 120.200 -0.019 0.000 3.859 28 E HA -0.389 3.950 4.350 -0.018 0.000 0.218 28 E C 1.270 177.852 176.600 -0.031 0.000 1.195 28 E CA 4.194 60.578 56.400 -0.027 0.000 2.145 28 E CB -1.775 27.901 29.700 -0.041 0.000 1.807 28 E HN 2.047 nan 8.360 nan 0.000 0.338 29 S N -0.620 115.053 115.700 -0.045 0.000 2.505 29 S HA -0.458 4.001 4.470 -0.018 0.000 0.314 29 S C 1.169 175.747 174.600 -0.037 0.000 1.350 29 S CA 2.662 60.834 58.200 -0.048 0.000 1.202 29 S CB -1.003 62.174 63.200 -0.039 0.000 1.415 29 S HN 0.523 nan 8.310 nan 0.000 0.794 30 K N -0.008 120.378 120.400 -0.024 0.000 2.435 30 K HA 0.252 4.561 4.320 -0.018 0.000 0.199 30 K C 0.509 177.113 176.600 0.007 0.000 1.153 30 K CA -0.055 56.227 56.287 -0.009 0.000 0.974 30 K CB 0.514 33.010 32.500 -0.007 0.000 0.997 30 K HN 0.403 nan 8.250 nan 0.000 0.547 31 R N 0.288 120.792 120.500 0.005 0.000 2.540 31 R HA 0.237 4.566 4.340 -0.018 0.000 0.287 31 R C -0.625 175.702 176.300 0.045 0.000 0.980 31 R CA -0.759 55.364 56.100 0.038 0.000 0.966 31 R CB 0.693 31.012 30.300 0.031 0.000 1.106 31 R HN -0.123 nan 8.270 nan 0.000 0.480 32 F N 3.880 123.812 119.950 -0.031 0.000 2.623 32 F HA 0.045 4.561 4.527 -0.018 0.000 0.383 32 F C -1.536 174.237 175.800 -0.044 0.000 1.077 32 F CA -1.008 56.972 58.000 -0.033 0.000 1.268 32 F CB 0.349 39.331 39.000 -0.031 0.000 1.053 32 F HN 0.388 nan 8.300 nan 0.000 0.571 33 P HA -0.022 nan 4.420 nan 0.000 0.268 33 P C 0.755 178.065 177.300 0.017 0.000 1.208 33 P CA 0.027 63.058 63.100 -0.115 0.000 0.777 33 P CB 0.741 32.329 31.700 -0.188 0.000 0.875 34 L N 0.705 121.872 121.223 -0.093 0.000 2.102 34 L HA 0.001 4.330 4.340 -0.018 0.000 0.202 34 L C 0.865 177.611 176.870 -0.207 0.000 1.076 34 L CA 1.121 55.831 54.840 -0.216 0.000 0.761 34 L CB -0.222 41.518 42.059 -0.531 0.000 0.921 34 L HN 0.462 nan 8.230 nan 0.000 0.444 35 H N 0.267 119.355 119.070 0.030 0.000 2.499 35 H HA 0.294 4.839 4.556 -0.018 0.000 0.340 35 H C -0.415 174.917 175.328 0.007 0.000 1.148 35 H CA -0.769 55.288 56.048 0.016 0.000 1.215 35 H CB 0.958 30.721 29.762 0.002 0.000 1.529 35 H HN 0.108 nan 8.280 nan 0.000 0.510 36 E N 1.700 121.989 120.200 0.149 0.000 2.442 36 E HA 0.117 4.456 4.350 -0.018 0.000 0.260 36 E C 0.335 176.963 176.600 0.046 0.000 1.148 36 E CA 0.159 56.602 56.400 0.072 0.000 0.976 36 E CB 0.946 30.676 29.700 0.049 0.000 0.967 36 E HN 0.417 nan 8.360 nan 0.000 0.454 37 M N 0.599 120.203 119.600 0.007 0.000 2.575 37 M HA 0.379 4.849 4.480 -0.018 0.000 0.284 37 M C -1.301 174.975 176.300 -0.040 0.000 1.253 37 M CA -0.728 54.555 55.300 -0.028 0.000 0.861 37 M CB 1.895 34.470 32.600 -0.042 0.000 1.733 37 M HN 0.310 nan 8.290 nan 0.000 0.462 38 R N 2.051 122.511 120.500 -0.067 0.000 2.522 38 R HA 0.042 4.371 4.340 -0.018 0.000 0.284 38 R C 0.151 176.424 176.300 -0.046 0.000 1.032 38 R CA -0.314 55.751 56.100 -0.058 0.000 1.049 38 R CB 0.172 30.426 30.300 -0.076 0.000 0.956 38 R HN 0.634 nan 8.270 nan 0.000 0.422 39 D N 2.102 122.492 120.400 -0.016 0.000 2.133 39 D HA -0.191 4.438 4.640 -0.018 0.000 0.192 39 D C 0.875 177.204 176.300 0.049 0.000 1.001 39 D CA 1.616 55.623 54.000 0.013 0.000 0.844 39 D CB 0.037 40.841 40.800 0.006 0.000 0.944 39 D HN 0.525 nan 8.370 nan 0.000 0.447 40 D N -0.417 120.000 120.400 0.028 0.000 2.224 40 D HA -0.051 4.578 4.640 -0.018 0.000 0.205 40 D C 2.230 178.589 176.300 0.098 0.000 0.965 40 D CA 0.183 54.234 54.000 0.085 0.000 0.852 40 D CB 0.048 40.874 40.800 0.044 0.000 0.947 40 D HN 0.120 nan 8.370 nan 0.000 0.494 41 V N 1.206 121.080 119.914 -0.066 0.000 2.379 41 V HA -0.128 3.981 4.120 -0.018 0.000 0.245 41 V C 2.542 178.559 176.094 -0.129 0.000 1.044 41 V CA 1.546 63.676 62.300 -0.283 0.000 1.036 41 V CB -0.792 30.689 31.823 -0.569 0.000 0.664 41 V HN 0.150 nan 8.190 nan 0.000 0.453 42 A N -0.053 122.737 122.820 -0.051 0.000 1.902 42 A HA -0.229 4.080 4.320 -0.018 0.000 0.217 42 A C 2.116 179.720 177.584 0.033 0.000 1.181 42 A CA 2.003 54.032 52.037 -0.014 0.000 0.623 42 A CB -0.706 18.294 19.000 0.000 0.000 0.818 42 A HN 0.531 nan 8.150 nan 0.000 0.443 43 F N 0.638 120.580 119.950 -0.013 0.000 2.075 43 F HA -0.211 4.309 4.527 -0.012 0.000 0.297 43 F C 2.453 178.285 175.800 0.052 0.000 1.113 43 F CA 2.340 60.348 58.000 0.013 0.000 1.218 43 F CB -0.493 38.514 39.000 0.012 0.000 0.984 43 F HN 0.298 nan 8.300 nan 0.000 0.472 44 Q N 0.299 120.120 119.800 0.035 0.000 2.119 44 Q HA -0.163 4.166 4.340 -0.018 0.000 0.201 44 Q C 2.411 178.407 176.000 -0.006 0.000 0.972 44 Q CA 1.913 57.724 55.803 0.014 0.000 0.847 44 Q CB -0.240 28.695 28.738 0.328 0.000 0.903 44 Q HN 0.530 nan 8.270 nan 0.000 0.433 45 I N 0.356 120.971 120.570 0.075 0.000 2.151 45 I HA -0.333 3.826 4.170 -0.018 0.000 0.243 45 I C 2.080 178.169 176.117 -0.047 0.000 1.080 45 I CA 1.359 62.698 61.300 0.065 0.000 1.339 45 I CB -0.179 37.860 38.000 0.064 0.000 1.039 45 I HN 0.230 nan 8.210 nan 0.000 0.409 46 I N 0.264 120.754 120.570 -0.133 0.000 2.277 46 I HA -0.267 3.892 4.170 -0.018 0.000 0.243 46 I C 2.307 178.307 176.117 -0.196 0.000 1.094 46 I CA 1.255 62.464 61.300 -0.150 0.000 1.393 46 I CB -0.483 37.425 38.000 -0.154 0.000 1.078 46 I HN 0.262 nan 8.210 nan 0.000 0.417 47 N N 1.327 119.796 118.700 -0.384 0.000 2.037 47 N HA -0.271 4.458 4.740 -0.018 0.000 0.196 47 N C 1.497 176.980 175.510 -0.046 0.000 1.034 47 N CA 2.093 54.938 53.050 -0.340 0.000 0.861 47 N CB -0.148 37.965 38.487 -0.624 0.000 1.039 47 N HN 0.185 nan 8.380 nan 0.000 0.427 48 D N -0.168 120.227 120.400 -0.007 0.000 2.144 48 D HA -0.172 4.457 4.640 -0.018 0.000 0.199 48 D C 1.761 178.118 176.300 0.096 0.000 0.984 48 D CA 1.249 55.299 54.000 0.084 0.000 0.834 48 D CB -0.399 40.389 40.800 -0.021 0.000 0.955 48 D HN 0.741 nan 8.370 nan 0.000 0.465 49 E N 0.574 120.786 120.200 0.019 0.000 2.208 49 E HA -0.093 4.246 4.350 -0.018 0.000 0.193 49 E C 2.116 178.727 176.600 0.018 0.000 0.988 49 E CA 0.390 56.797 56.400 0.011 0.000 0.828 49 E CB -0.492 29.198 29.700 -0.018 0.000 0.763 49 E HN 0.264 nan 8.360 nan 0.000 0.478 50 L N 0.124 121.343 121.223 -0.007 0.000 2.353 50 L HA -0.128 4.201 4.340 -0.018 0.000 0.220 50 L C 1.735 178.569 176.870 -0.060 0.000 1.133 50 L CA 0.877 55.680 54.840 -0.062 0.000 0.798 50 L CB -0.499 41.484 42.059 -0.127 0.000 0.922 50 L HN 0.136 nan 8.230 nan 0.000 0.445 51 Y N -0.063 120.195 120.300 -0.070 0.000 2.569 51 Y HA -0.157 4.381 4.550 -0.020 0.000 0.293 51 Y C 2.184 178.050 175.900 -0.056 0.000 1.144 51 Y CA 0.777 58.841 58.100 -0.060 0.000 1.321 51 Y CB -0.275 38.150 38.460 -0.058 0.000 0.982 51 Y HN 0.157 nan 8.280 nan 0.000 0.558 52 L N -0.819 120.451 121.223 0.079 0.000 2.395 52 L HA -0.071 4.258 4.340 -0.018 0.000 0.218 52 L C 0.323 177.187 176.870 -0.010 0.000 1.130 52 L CA 0.214 55.068 54.840 0.023 0.000 0.826 52 L CB -0.329 41.732 42.059 0.003 0.000 0.941 52 L HN 0.026 nan 8.230 nan 0.000 0.451 53 D N 0.595 120.976 120.400 -0.031 0.000 2.357 53 D HA 0.221 4.850 4.640 -0.018 0.000 0.242 53 D C 0.565 176.835 176.300 -0.051 0.000 1.153 53 D CA 0.231 54.200 54.000 -0.052 0.000 0.918 53 D CB 0.997 41.753 40.800 -0.073 0.000 1.181 53 D HN 0.047 nan 8.370 nan 0.000 0.435 54 G N 0.054 108.822 108.800 -0.053 0.000 2.651 54 G HA2 0.066 4.015 3.960 -0.018 0.000 0.260 54 G HA3 0.066 4.015 3.960 -0.018 0.000 0.260 54 G C 0.834 175.693 174.900 -0.068 0.000 1.216 54 G CA -0.447 44.620 45.100 -0.056 0.000 0.913 54 G HN 0.546 nan 8.290 nan 0.000 0.535 55 N N -1.012 117.646 118.700 -0.071 0.000 2.412 55 N HA 0.227 4.956 4.740 -0.018 0.000 0.184 55 N C 1.579 177.050 175.510 -0.064 0.000 1.101 55 N CA 1.176 54.183 53.050 -0.073 0.000 0.881 55 N CB 0.256 38.700 38.487 -0.072 0.000 0.969 55 N HN 1.108 nan 8.380 nan 0.000 0.459 56 A N 0.007 122.790 122.820 -0.061 0.000 4.176 56 A HA -0.378 3.931 4.320 -0.018 0.000 0.267 56 A C 1.805 179.354 177.584 -0.058 0.000 0.896 56 A CA 1.711 53.718 52.037 -0.051 0.000 1.058 56 A CB -1.768 17.208 19.000 -0.041 0.000 1.051 56 A HN 0.326 nan 8.150 nan 0.000 0.794 57 R N -0.515 119.943 120.500 -0.069 0.000 2.127 57 R HA -0.122 4.207 4.340 -0.018 0.000 0.238 57 R C 1.669 177.920 176.300 -0.082 0.000 1.134 57 R CA 1.825 57.877 56.100 -0.080 0.000 0.975 57 R CB -0.390 29.848 30.300 -0.103 0.000 0.865 57 R HN 0.892 nan 8.270 nan 0.000 0.447 58 Q N 0.355 120.085 119.800 -0.116 0.000 2.198 58 Q HA 0.066 4.395 4.340 -0.018 0.000 0.209 58 Q C -0.274 175.738 176.000 0.020 0.000 0.848 58 Q CA -0.287 55.437 55.803 -0.131 0.000 0.974 58 Q CB 0.376 28.818 28.738 -0.494 0.000 1.115 58 Q HN 0.061 nan 8.270 nan 0.000 0.494 59 N N 1.059 119.747 118.700 -0.019 0.000 2.462 59 N HA 0.110 4.839 4.740 -0.018 0.000 0.242 59 N C -0.204 175.283 175.510 -0.039 0.000 1.010 59 N CA -0.065 52.987 53.050 0.004 0.000 0.939 59 N CB 0.623 39.108 38.487 -0.005 0.000 1.127 59 N HN 0.164 nan 8.380 nan 0.000 0.509 60 L N 2.345 123.547 121.223 -0.036 0.000 2.685 60 L HA 0.301 4.630 4.340 -0.018 0.000 0.233 60 L C 1.567 178.371 176.870 -0.110 0.000 1.173 60 L CA -0.101 54.641 54.840 -0.162 0.000 0.961 60 L CB -0.067 41.862 42.059 -0.217 0.000 1.217 60 L HN 0.528 nan 8.230 nan 0.000 0.478 61 A N -0.797 122.003 122.820 -0.035 0.000 1.956 61 A HA 0.034 4.343 4.320 -0.018 0.000 0.212 61 A C 1.368 178.948 177.584 -0.006 0.000 1.188 61 A CA 0.628 52.670 52.037 0.007 0.000 0.675 61 A CB 0.036 19.093 19.000 0.095 0.000 0.845 61 A HN 0.274 nan 8.150 nan 0.000 0.455 62 T N -2.102 112.459 114.554 0.012 0.000 2.849 62 T HA 0.438 4.778 4.350 -0.018 0.000 0.284 62 T C 0.192 174.892 174.700 0.001 0.000 1.004 62 T CA -0.242 61.923 62.100 0.108 0.000 1.021 62 T CB 0.217 69.145 68.868 0.101 0.000 1.013 62 T HN 0.170 nan 8.240 nan 0.000 0.527 63 F N 0.597 120.509 119.950 -0.064 0.000 2.731 63 F HA 0.323 4.839 4.527 -0.019 0.000 0.298 63 F C 1.429 177.127 175.800 -0.171 0.000 1.106 63 F CA -0.569 57.363 58.000 -0.113 0.000 1.329 63 F CB 0.016 39.003 39.000 -0.022 0.000 1.100 63 F HN 0.414 nan 8.300 nan 0.000 0.592 64 C N 1.902 121.253 119.300 0.085 0.000 2.536 64 C HA 0.258 4.707 4.460 -0.018 0.000 0.396 64 C C 0.624 175.590 174.990 -0.040 0.000 1.279 64 C CA -1.247 57.775 59.018 0.005 0.000 2.148 64 C CB 0.044 27.741 27.740 -0.071 0.000 2.584 64 C HN 0.190 nan 8.230 nan 0.000 0.579 65 Q N 1.777 121.564 119.800 -0.023 0.000 2.269 65 Q HA 0.074 4.403 4.340 -0.018 0.000 0.300 65 Q C 1.097 177.099 176.000 0.004 0.000 1.070 65 Q CA 0.864 56.666 55.803 -0.001 0.000 0.957 65 Q CB 0.460 29.223 28.738 0.041 0.000 1.131 65 Q HN 1.008 nan 8.270 nan 0.000 0.377 66 T N -2.009 112.568 114.554 0.038 0.000 3.144 66 T HA 0.135 4.474 4.350 -0.018 0.000 0.290 66 T C -0.006 174.763 174.700 0.115 0.000 0.966 66 T CA -0.615 61.508 62.100 0.038 0.000 0.907 66 T CB 0.031 68.902 68.868 0.004 0.000 1.152 66 T HN 0.437 nan 8.240 nan 0.000 0.532 67 W N 2.261 123.538 121.300 -0.037 0.000 2.089 67 W HA 0.606 5.261 4.660 -0.009 0.000 0.362 67 W C -0.921 175.614 176.519 0.026 0.000 1.362 67 W CA -0.311 57.024 57.345 -0.016 0.000 1.460 67 W CB 0.719 30.171 29.460 -0.013 0.000 1.204 67 W HN 0.016 nan 8.180 nan 0.000 0.657 68 D N 1.825 121.702 120.400 -0.872 0.000 2.879 68 D HA 0.133 4.762 4.640 -0.018 0.000 0.236 68 D C -1.800 173.882 176.300 -1.030 0.000 1.171 68 D CA -0.377 53.282 54.000 -0.568 0.000 0.868 68 D CB 2.104 42.715 40.800 -0.315 0.000 1.598 68 D HN 0.193 nan 8.370 nan 0.000 0.497 69 D N 1.278 121.405 120.400 -0.456 0.000 2.855 69 D HA 0.036 4.666 4.640 -0.018 0.000 0.241 69 D C 0.554 176.796 176.300 -0.097 0.000 1.277 69 D CA -0.384 53.413 54.000 -0.340 0.000 0.918 69 D CB 2.033 42.807 40.800 -0.043 0.000 1.462 69 D HN 0.417 nan 8.370 nan 0.000 0.559 70 E N 2.886 123.002 120.200 -0.139 0.000 2.118 70 E HA -0.215 4.124 4.350 -0.018 0.000 0.195 70 E C 0.816 177.381 176.600 -0.060 0.000 0.992 70 E CA 1.373 57.706 56.400 -0.111 0.000 0.804 70 E CB 0.184 29.814 29.700 -0.116 0.000 0.741 70 E HN 0.540 nan 8.360 nan 0.000 0.458 71 N N -0.603 118.038 118.700 -0.098 0.000 2.188 71 N HA -0.134 4.595 4.740 -0.018 0.000 0.184 71 N C 1.817 177.125 175.510 -0.336 0.000 1.018 71 N CA 1.070 53.979 53.050 -0.236 0.000 0.858 71 N CB 0.181 38.451 38.487 -0.361 0.000 0.989 71 N HN -0.004 nan 8.380 nan 0.000 0.426 72 V N 1.105 120.863 119.914 -0.259 0.000 2.358 72 V HA -0.210 3.899 4.120 -0.018 0.000 0.246 72 V C 1.913 177.918 176.094 -0.148 0.000 1.047 72 V CA 1.463 63.638 62.300 -0.210 0.000 1.035 72 V CB -0.654 31.123 31.823 -0.077 0.000 0.658 72 V HN 0.446 nan 8.190 nan 0.000 0.452 73 H N 0.418 119.396 119.070 -0.154 0.000 2.387 73 H HA -0.155 4.392 4.556 -0.015 0.000 0.299 73 H C 2.397 177.659 175.328 -0.110 0.000 1.099 73 H CA 1.750 57.724 56.048 -0.123 0.000 1.315 73 H CB 0.152 29.840 29.762 -0.123 0.000 1.380 73 H HN 0.433 nan 8.280 nan 0.000 0.513 74 K N 0.321 120.717 120.400 -0.007 0.000 2.062 74 K HA -0.046 4.263 4.320 -0.018 0.000 0.205 74 K C 2.395 178.958 176.600 -0.062 0.000 1.051 74 K CA 0.581 56.844 56.287 -0.040 0.000 0.941 74 K CB 0.106 32.569 32.500 -0.061 0.000 0.719 74 K HN 0.138 nan 8.250 nan 0.000 0.440 75 L N 0.323 121.484 121.223 -0.105 0.000 2.072 75 L HA -0.126 4.204 4.340 -0.018 0.000 0.205 75 L C 2.456 179.285 176.870 -0.068 0.000 1.079 75 L CA 0.648 55.434 54.840 -0.088 0.000 0.752 75 L CB -0.261 41.722 42.059 -0.126 0.000 0.906 75 L HN 0.216 nan 8.230 nan 0.000 0.436 76 M N -0.389 119.157 119.600 -0.090 0.000 2.108 76 M HA -0.254 4.215 4.480 -0.018 0.000 0.261 76 M C 1.921 178.180 176.300 -0.067 0.000 1.066 76 M CA 1.790 57.036 55.300 -0.089 0.000 1.107 76 M CB -1.152 31.366 32.600 -0.137 0.000 1.356 76 M HN 0.257 nan 8.290 nan 0.000 0.406 77 D N 0.205 120.573 120.400 -0.053 0.000 2.123 77 D HA -0.091 4.538 4.640 -0.018 0.000 0.200 77 D C 2.116 178.400 176.300 -0.027 0.000 0.976 77 D CA 0.820 54.800 54.000 -0.033 0.000 0.831 77 D CB -0.014 40.776 40.800 -0.016 0.000 0.974 77 D HN 0.300 nan 8.370 nan 0.000 0.469 78 L N -0.110 121.099 121.223 -0.024 0.000 2.189 78 L HA -0.132 4.197 4.340 -0.018 0.000 0.214 78 L C 1.865 178.726 176.870 -0.014 0.000 1.097 78 L CA 1.098 55.931 54.840 -0.012 0.000 0.764 78 L CB -0.166 41.889 42.059 -0.007 0.000 0.900 78 L HN 0.050 nan 8.230 nan 0.000 0.436 79 S N -0.999 114.681 115.700 -0.033 0.000 2.540 79 S HA 0.119 4.578 4.470 -0.018 0.000 0.218 79 S C 1.717 176.273 174.600 -0.073 0.000 0.977 79 S CA -0.250 57.919 58.200 -0.053 0.000 0.918 79 S CB 0.212 63.382 63.200 -0.050 0.000 0.806 79 S HN 0.311 nan 8.310 nan 0.000 0.496 80 I N 2.165 122.702 120.570 -0.054 0.000 2.315 80 I HA -0.250 3.909 4.170 -0.018 0.000 0.251 80 I C 0.624 176.703 176.117 -0.063 0.000 1.125 80 I CA 1.312 62.581 61.300 -0.052 0.000 1.392 80 I CB 0.088 38.069 38.000 -0.032 0.000 1.065 80 I HN 0.210 nan 8.210 nan 0.000 0.424 81 N N 0.950 119.609 118.700 -0.069 0.000 2.214 81 N HA 0.121 4.850 4.740 -0.018 0.000 0.214 81 N C -0.440 174.920 175.510 -0.250 0.000 1.132 81 N CA 0.148 53.153 53.050 -0.076 0.000 0.856 81 N CB 0.338 38.833 38.487 0.014 0.000 1.020 81 N HN 0.284 nan 8.380 nan 0.000 0.509 82 K N 1.446 121.624 120.400 -0.369 0.000 2.284 82 K HA 0.149 4.458 4.320 -0.018 0.000 0.287 82 K C -0.206 175.981 176.600 -0.689 0.000 1.081 82 K CA -0.425 55.361 56.287 -0.835 0.000 0.910 82 K CB 0.514 32.748 32.500 -0.445 0.000 1.088 82 K HN -0.094 nan 8.250 nan 0.000 0.478 83 N N 2.780 120.907 118.700 -0.955 0.000 2.401 83 N HA -0.040 4.689 4.740 -0.018 0.000 0.255 83 N C 0.332 175.763 175.510 -0.131 0.000 1.110 83 N CA -0.276 52.595 53.050 -0.299 0.000 0.949 83 N CB 0.391 38.846 38.487 -0.053 0.000 1.110 83 N HN 0.659 nan 8.380 nan 0.000 0.490 84 W N 5.128 126.296 121.300 -0.220 0.000 2.392 84 W HA -0.112 4.536 4.660 -0.020 0.000 0.279 84 W C 1.341 177.762 176.519 -0.164 0.000 1.225 84 W CA 0.533 57.778 57.345 -0.167 0.000 1.233 84 W CB 0.031 29.400 29.460 -0.153 0.000 1.122 84 W HN 0.605 nan 8.180 nan 0.000 0.561 85 I N 0.378 120.850 120.570 -0.163 0.000 2.852 85 I HA -0.021 4.138 4.170 -0.018 0.000 0.264 85 I C 0.586 176.466 176.117 -0.396 0.000 1.179 85 I CA 0.971 61.986 61.300 -0.474 0.000 1.480 85 I CB -0.460 37.138 38.000 -0.670 0.000 1.111 85 I HN -0.230 nan 8.210 nan 0.000 0.441 86 D N 0.554 120.846 120.400 -0.180 0.000 2.558 86 D HA 0.023 4.652 4.640 -0.018 0.000 0.221 86 D C 1.236 177.521 176.300 -0.024 0.000 1.143 86 D CA 0.039 54.010 54.000 -0.049 0.000 1.010 86 D CB 0.379 41.252 40.800 0.122 0.000 1.068 86 D HN -0.108 nan 8.370 nan 0.000 0.511 87 K N 1.117 121.397 120.400 -0.201 0.000 2.152 87 K HA -0.165 4.145 4.320 -0.018 0.000 0.206 87 K C 1.628 178.165 176.600 -0.104 0.000 1.048 87 K CA 0.789 56.934 56.287 -0.237 0.000 0.933 87 K CB -0.019 32.177 32.500 -0.506 0.000 0.721 87 K HN 0.521 nan 8.250 nan 0.000 0.447 88 E N 0.239 120.415 120.200 -0.039 0.000 2.028 88 E HA -0.189 4.150 4.350 -0.018 0.000 0.190 88 E C 1.783 178.363 176.600 -0.034 0.000 0.984 88 E CA 1.042 57.500 56.400 0.097 0.000 0.800 88 E CB 0.057 29.863 29.700 0.175 0.000 0.758 88 E HN 0.175 nan 8.360 nan 0.000 0.448 89 E N -0.467 119.648 120.200 -0.143 0.000 2.152 89 E HA -0.120 4.219 4.350 -0.018 0.000 0.192 89 E C -0.236 175.987 176.600 -0.629 0.000 0.983 89 E CA 0.990 57.131 56.400 -0.433 0.000 0.818 89 E CB 0.077 29.409 29.700 -0.613 0.000 0.758 89 E HN 0.304 nan 8.360 nan 0.000 0.467 90 Y N -0.169 120.113 120.300 -0.031 0.000 2.562 90 Y HA 0.307 4.845 4.550 -0.019 0.000 0.363 90 Y C -1.848 174.021 175.900 -0.051 0.000 0.991 90 Y CA -2.059 56.020 58.100 -0.034 0.000 1.121 90 Y CB 1.229 39.667 38.460 -0.036 0.000 1.159 90 Y HN 0.082 nan 8.280 nan 0.000 0.651 91 P HA -0.191 nan 4.420 nan 0.000 0.221 91 P C 1.366 178.676 177.300 0.017 0.000 1.150 91 P CA 1.236 64.347 63.100 0.018 0.000 0.800 91 P CB 0.694 32.408 31.700 0.023 0.000 0.787 92 Q N 0.361 120.184 119.800 0.038 0.000 2.137 92 Q HA -0.024 4.305 4.340 -0.018 0.000 0.198 92 Q C 2.389 178.395 176.000 0.010 0.000 0.960 92 Q CA 1.525 57.342 55.803 0.024 0.000 0.847 92 Q CB -0.942 27.819 28.738 0.039 0.000 0.915 92 Q HN 0.064 nan 8.270 nan 0.000 0.448 93 S N 0.232 115.957 115.700 0.041 0.000 2.359 93 S HA -0.201 4.258 4.470 -0.018 0.000 0.224 93 S C 1.915 176.508 174.600 -0.013 0.000 1.035 93 S CA 1.119 59.335 58.200 0.026 0.000 1.018 93 S CB -0.684 62.542 63.200 0.043 0.000 0.876 93 S HN 0.602 nan 8.310 nan 0.000 0.448 94 A N 1.671 124.462 122.820 -0.048 0.000 1.892 94 A HA -0.059 4.250 4.320 -0.018 0.000 0.218 94 A C 2.376 179.921 177.584 -0.066 0.000 1.188 94 A CA 2.041 54.014 52.037 -0.107 0.000 0.631 94 A CB -1.241 17.674 19.000 -0.141 0.000 0.822 94 A HN 0.555 nan 8.150 nan 0.000 0.447 95 A N -0.490 122.300 122.820 -0.049 0.000 1.933 95 A HA -0.055 4.254 4.320 -0.018 0.000 0.218 95 A C 2.139 179.669 177.584 -0.091 0.000 1.175 95 A CA 1.511 53.519 52.037 -0.049 0.000 0.628 95 A CB -0.556 18.424 19.000 -0.032 0.000 0.814 95 A HN 0.521 nan 8.150 nan 0.000 0.444 96 I N -0.577 119.910 120.570 -0.137 0.000 2.252 96 I HA -0.205 3.954 4.170 -0.018 0.000 0.245 96 I C 2.296 178.318 176.117 -0.160 0.000 1.102 96 I CA 1.555 62.670 61.300 -0.309 0.000 1.385 96 I CB -0.351 37.452 38.000 -0.328 0.000 1.064 96 I HN 0.312 nan 8.210 nan 0.000 0.414 97 D N 1.314 121.726 120.400 0.019 0.000 2.106 97 D HA -0.205 4.425 4.640 -0.018 0.000 0.191 97 D C 2.264 178.669 176.300 0.175 0.000 0.997 97 D CA 1.660 55.783 54.000 0.205 0.000 0.834 97 D CB -0.218 40.715 40.800 0.223 0.000 0.956 97 D HN 0.209 nan 8.370 nan 0.000 0.448 98 L N -0.155 121.115 121.223 0.079 0.000 2.043 98 L HA -0.186 4.143 4.340 -0.018 0.000 0.212 98 L C 2.802 179.701 176.870 0.050 0.000 1.075 98 L CA 1.336 56.217 54.840 0.069 0.000 0.752 98 L CB -0.408 41.667 42.059 0.027 0.000 0.891 98 L HN 0.046 nan 8.230 nan 0.000 0.432 99 R N -0.929 119.573 120.500 0.004 0.000 2.091 99 R HA -0.173 4.156 4.340 -0.018 0.000 0.238 99 R C 2.401 178.750 176.300 0.082 0.000 1.136 99 R CA 1.724 57.842 56.100 0.030 0.000 0.959 99 R CB -0.804 29.497 30.300 0.002 0.000 0.856 99 R HN 0.417 nan 8.270 nan 0.000 0.437 100 C N -0.055 119.300 119.300 0.091 0.000 2.425 100 C HA -0.059 4.391 4.460 -0.018 0.000 0.277 100 C C 2.696 177.586 174.990 -0.165 0.000 1.280 100 C CA 0.415 59.465 59.018 0.053 0.000 1.744 100 C CB -0.609 27.137 27.740 0.010 0.000 1.989 100 C HN 0.309 nan 8.230 nan 0.000 0.491 101 V N 1.787 121.687 119.914 -0.023 0.000 2.343 101 V HA -0.196 3.913 4.120 -0.018 0.000 0.247 101 V C 2.222 178.284 176.094 -0.052 0.000 1.051 101 V CA 1.994 64.302 62.300 0.013 0.000 1.036 101 V CB -0.629 31.311 31.823 0.195 0.000 0.654 101 V HN 0.541 nan 8.190 nan 0.000 0.451 102 N N -0.211 118.473 118.700 -0.027 0.000 2.188 102 N HA -0.080 4.649 4.740 -0.018 0.000 0.184 102 N C 1.775 177.214 175.510 -0.119 0.000 1.018 102 N CA 1.493 54.514 53.050 -0.048 0.000 0.858 102 N CB -0.254 38.227 38.487 -0.012 0.000 0.989 102 N HN 0.454 nan 8.380 nan 0.000 0.426 103 M N -0.268 119.250 119.600 -0.138 0.000 2.236 103 M HA -0.035 4.434 4.480 -0.018 0.000 0.266 103 M C 2.014 178.056 176.300 -0.430 0.000 1.070 103 M CA 0.785 55.944 55.300 -0.236 0.000 1.137 103 M CB -0.056 32.430 32.600 -0.190 0.000 1.378 103 M HN -0.125 nan 8.290 nan 0.000 0.426 104 V N 0.675 120.286 119.914 -0.505 0.000 2.358 104 V HA -0.229 3.880 4.120 -0.018 0.000 0.246 104 V C 2.720 178.347 176.094 -0.779 0.000 1.047 104 V CA 1.967 63.766 62.300 -0.834 0.000 1.035 104 V CB -1.348 29.922 31.823 -0.922 0.000 0.658 104 V HN 0.497 nan 8.190 nan 0.000 0.452 105 A N 0.608 123.207 122.820 -0.369 0.000 1.873 105 A HA -0.367 3.942 4.320 -0.018 0.000 0.218 105 A C 2.066 179.575 177.584 -0.126 0.000 1.193 105 A CA 2.547 54.513 52.037 -0.119 0.000 0.629 105 A CB -0.886 18.076 19.000 -0.062 0.000 0.826 105 A HN 0.659 nan 8.150 nan 0.000 0.447 106 D N -0.973 119.306 120.400 -0.203 0.000 2.144 106 D HA -0.151 4.478 4.640 -0.018 0.000 0.199 106 D C 1.722 177.836 176.300 -0.309 0.000 0.984 106 D CA 1.245 55.122 54.000 -0.205 0.000 0.834 106 D CB -0.205 40.484 40.800 -0.185 0.000 0.955 106 D HN 0.229 nan 8.370 nan 0.000 0.465 107 L N -0.352 120.619 121.223 -0.420 0.000 2.127 107 L HA -0.083 4.246 4.340 -0.018 0.000 0.211 107 L C 0.943 177.643 176.870 -0.283 0.000 1.089 107 L CA 1.284 55.840 54.840 -0.475 0.000 0.757 107 L CB -0.429 41.228 42.059 -0.670 0.000 0.899 107 L HN 0.298 nan 8.230 nan 0.000 0.434 108 W N -0.303 120.811 121.300 -0.310 0.000 3.223 108 W HA 0.258 4.907 4.660 -0.017 0.000 0.389 108 W C 0.502 176.968 176.519 -0.088 0.000 1.118 108 W CA -0.465 56.691 57.345 -0.316 0.000 1.902 108 W CB -1.143 28.138 29.460 -0.298 0.000 1.094 108 W HN 0.317 nan 8.180 nan 0.000 0.666 109 H N -1.002 118.101 119.070 0.054 0.000 2.791 109 H HA -0.160 4.385 4.556 -0.018 0.000 0.302 109 H C 0.984 176.371 175.328 0.099 0.000 1.198 109 H CA 0.856 56.912 56.048 0.013 0.000 1.145 109 H CB -1.623 28.092 29.762 -0.079 0.000 1.385 109 H HN 0.118 nan 8.280 nan 0.000 0.409 110 A N 1.177 124.124 122.820 0.210 0.000 2.520 110 A HA 0.313 4.622 4.320 -0.018 0.000 0.235 110 A C -1.506 176.027 177.584 -0.085 0.000 1.065 110 A CA -0.748 51.230 52.037 -0.098 0.000 0.764 110 A CB 0.194 19.035 19.000 -0.265 0.000 1.002 110 A HN 0.077 nan 8.150 nan 0.000 0.502 111 P HA 0.291 nan 4.420 nan 0.000 0.268 111 P C -0.111 177.149 177.300 -0.068 0.000 1.205 111 P CA 0.314 63.371 63.100 -0.071 0.000 0.771 111 P CB 0.529 32.185 31.700 -0.073 0.000 0.858 112 A N 5.106 127.903 122.820 -0.039 0.000 2.573 112 A HA 0.187 4.496 4.320 -0.018 0.000 0.250 112 A C -1.681 175.884 177.584 -0.031 0.000 1.049 112 A CA -0.464 51.554 52.037 -0.032 0.000 0.767 112 A CB -1.410 17.578 19.000 -0.020 0.000 0.965 112 A HN 0.400 nan 8.150 nan 0.000 0.514 113 P HA 0.270 nan 4.420 nan 0.000 0.280 113 P C 0.438 177.732 177.300 -0.011 0.000 1.244 113 P CA -0.520 62.569 63.100 -0.020 0.000 0.784 113 P CB 0.992 32.684 31.700 -0.013 0.000 0.913 114 K N 2.026 122.420 120.400 -0.009 0.000 2.063 114 K HA -0.159 4.150 4.320 -0.018 0.000 0.208 114 K C 1.252 177.851 176.600 -0.002 0.000 1.048 114 K CA 1.688 57.972 56.287 -0.005 0.000 0.928 114 K CB -0.230 32.267 32.500 -0.005 0.000 0.713 114 K HN 0.545 nan 8.250 nan 0.000 0.442 115 N N -0.279 118.421 118.700 0.000 0.000 2.322 115 N HA -0.001 4.729 4.740 -0.018 0.000 0.194 115 N C 0.951 176.465 175.510 0.006 0.000 1.126 115 N CA 0.913 53.966 53.050 0.004 0.000 0.845 115 N CB 0.624 39.115 38.487 0.006 0.000 0.976 115 N HN 0.289 nan 8.380 nan 0.000 0.475 116 G N -0.495 108.307 108.800 0.004 0.000 2.184 116 G HA2 -0.319 3.630 3.960 -0.018 0.000 0.264 116 G HA3 -0.319 3.630 3.960 -0.018 0.000 0.264 116 G C -0.170 174.735 174.900 0.009 0.000 0.975 116 G CA 0.562 45.665 45.100 0.005 0.000 0.642 116 G HN 0.676 nan 8.290 nan 0.000 0.536 117 Q N 0.697 120.505 119.800 0.014 0.000 2.333 117 Q HA 0.783 5.113 4.340 -0.018 0.000 0.268 117 Q C 0.301 176.319 176.000 0.030 0.000 1.007 117 Q CA 0.324 56.142 55.803 0.025 0.000 0.810 117 Q CB 1.267 30.024 28.738 0.032 0.000 1.264 117 Q HN 1.091 nan 8.270 nan 0.000 0.452 118 A N 2.924 125.763 122.820 0.032 0.000 2.448 118 A HA 0.433 4.742 4.320 -0.018 0.000 0.239 118 A C -0.534 177.108 177.584 0.097 0.000 1.080 118 A CA -0.361 51.700 52.037 0.039 0.000 0.779 118 A CB 0.453 19.468 19.000 0.025 0.000 1.026 118 A HN 0.593 nan 8.150 nan 0.000 0.499 119 V N 1.622 121.616 119.914 0.132 0.000 2.364 119 V HA 0.673 4.782 4.120 -0.018 0.000 0.272 119 V C 0.802 177.157 176.094 0.434 0.000 1.036 119 V CA 0.841 63.277 62.300 0.227 0.000 0.880 119 V CB -0.019 31.929 31.823 0.208 0.000 0.991 119 V HN 1.616 nan 8.190 nan 0.000 0.460 120 G N 3.119 112.209 108.800 0.483 0.000 2.324 120 G HA2 0.495 4.445 3.960 -0.018 0.000 0.293 120 G HA3 0.495 4.445 3.960 -0.018 0.000 0.293 120 G C -0.987 174.247 174.900 0.556 0.000 1.297 120 G CA 0.089 45.591 45.100 0.670 0.000 0.853 120 G HN 0.760 nan 8.290 nan 0.000 0.535 121 T N -0.506 114.394 114.554 0.577 0.000 2.889 121 T HA 0.504 4.843 4.350 -0.018 0.000 0.315 121 T C -0.730 174.260 174.700 0.483 0.000 1.291 121 T CA -0.542 61.876 62.100 0.530 0.000 1.028 121 T CB 1.587 70.755 68.868 0.499 0.000 1.235 121 T HN 0.807 nan 8.240 nan 0.000 0.491 122 N N 1.547 120.486 118.700 0.398 0.000 2.482 122 N HA 0.351 5.080 4.740 -0.018 0.000 0.260 122 N C -0.296 174.996 175.510 -0.363 0.000 1.236 122 N CA 0.372 53.275 53.050 -0.244 0.000 0.938 122 N CB 0.866 39.160 38.487 -0.321 0.000 1.128 122 N HN 0.838 nan 8.380 nan 0.000 0.448 123 T N -0.166 114.054 114.554 -0.556 0.000 2.812 123 T HA 0.354 4.693 4.350 -0.018 0.000 0.294 123 T C 1.450 175.837 174.700 -0.522 0.000 1.159 123 T CA -0.833 60.975 62.100 -0.487 0.000 1.008 123 T CB 0.853 69.548 68.868 -0.288 0.000 1.289 123 T HN 0.265 nan 8.240 nan 0.000 0.514 124 I N 0.793 121.125 120.570 -0.396 0.000 2.493 124 I HA 0.199 4.359 4.170 -0.018 0.000 0.254 124 I C 1.385 177.392 176.117 -0.183 0.000 1.160 124 I CA 1.556 62.686 61.300 -0.283 0.000 1.445 124 I CB -1.100 36.782 38.000 -0.197 0.000 1.086 124 I HN 1.009 nan 8.210 nan 0.000 0.433 125 G N -1.738 106.942 108.800 -0.200 0.000 2.548 125 G HA2 0.230 4.179 3.960 -0.018 0.000 0.301 125 G HA3 0.230 4.179 3.960 -0.018 0.000 0.301 125 G C 0.265 175.075 174.900 -0.150 0.000 1.349 125 G CA 0.062 45.065 45.100 -0.163 0.000 0.792 125 G HN -0.147 nan 8.290 nan 0.000 0.481 126 S N -0.545 115.096 115.700 -0.098 0.000 2.383 126 S HA -0.143 4.317 4.470 -0.018 0.000 0.229 126 S C 2.629 177.153 174.600 -0.126 0.000 1.030 126 S CA 2.142 60.306 58.200 -0.060 0.000 1.002 126 S CB -0.306 62.886 63.200 -0.014 0.000 0.829 126 S HN 0.718 nan 8.310 nan 0.000 0.467 127 S N 1.101 116.732 115.700 -0.115 0.000 2.359 127 S HA -0.235 4.225 4.470 -0.018 0.000 0.222 127 S C 1.962 176.464 174.600 -0.164 0.000 1.038 127 S CA 2.016 60.128 58.200 -0.148 0.000 1.051 127 S CB -0.515 62.644 63.200 -0.068 0.000 0.944 127 S HN 0.682 nan 8.310 nan 0.000 0.433 128 E N 0.442 120.568 120.200 -0.124 0.000 2.051 128 E HA -0.129 4.210 4.350 -0.018 0.000 0.192 128 E C 2.146 178.632 176.600 -0.189 0.000 0.991 128 E CA 1.157 57.477 56.400 -0.133 0.000 0.799 128 E CB -0.562 29.059 29.700 -0.132 0.000 0.748 128 E HN 0.573 nan 8.360 nan 0.000 0.449 129 A N 0.560 123.281 122.820 -0.165 0.000 1.948 129 A HA -0.247 4.063 4.320 -0.018 0.000 0.220 129 A C 2.476 179.932 177.584 -0.213 0.000 1.177 129 A CA 1.667 53.626 52.037 -0.129 0.000 0.636 129 A CB -1.038 17.946 19.000 -0.027 0.000 0.815 129 A HN 0.572 nan 8.150 nan 0.000 0.449 130 C N -0.859 118.235 119.300 -0.344 0.000 2.453 130 C HA -0.101 4.348 4.460 -0.018 0.000 0.277 130 C C 2.906 177.430 174.990 -0.777 0.000 1.262 130 C CA 1.213 59.797 59.018 -0.723 0.000 1.718 130 C CB -0.987 26.036 27.740 -1.194 0.000 2.031 130 C HN 0.616 nan 8.230 nan 0.000 0.480 131 M N 1.033 120.319 119.600 -0.523 0.000 2.082 131 M HA -0.148 4.321 4.480 -0.018 0.000 0.258 131 M C 2.023 178.056 176.300 -0.446 0.000 1.069 131 M CA 1.827 56.859 55.300 -0.446 0.000 1.102 131 M CB -1.656 30.838 32.600 -0.177 0.000 1.336 131 M HN 0.394 nan 8.290 nan 0.000 0.404 132 L N -0.679 120.335 121.223 -0.348 0.000 2.056 132 L HA -0.078 4.252 4.340 -0.018 0.000 0.207 132 L C 2.816 179.784 176.870 0.164 0.000 1.078 132 L CA 1.334 56.003 54.840 -0.285 0.000 0.749 132 L CB -1.607 40.197 42.059 -0.425 0.000 0.901 132 L HN 0.384 nan 8.230 nan 0.000 0.433 133 G N 0.060 108.833 108.800 -0.044 0.000 2.418 133 G HA2 -0.185 3.764 3.960 -0.018 0.000 0.217 133 G HA3 -0.185 3.764 3.960 -0.018 0.000 0.217 133 G C 1.593 176.430 174.900 -0.106 0.000 1.158 133 G CA 0.793 45.849 45.100 -0.073 0.000 0.771 133 G HN 0.475 nan 8.290 nan 0.000 0.545 134 G N 0.713 109.257 108.800 -0.426 0.000 2.433 134 G HA2 -0.218 3.732 3.960 -0.018 0.000 0.216 134 G HA3 -0.218 3.732 3.960 -0.018 0.000 0.216 134 G C 1.894 176.705 174.900 -0.148 0.000 1.186 134 G CA 1.020 45.658 45.100 -0.769 0.000 0.779 134 G HN 0.384 nan 8.290 nan 0.000 0.543 135 M N 0.737 120.312 119.600 -0.041 0.000 2.108 135 M HA -0.082 4.387 4.480 -0.018 0.000 0.261 135 M C 3.053 179.555 176.300 0.336 0.000 1.066 135 M CA 1.501 56.906 55.300 0.177 0.000 1.107 135 M CB -0.285 32.338 32.600 0.038 0.000 1.356 135 M HN 0.353 nan 8.290 nan 0.000 0.406 136 A N -0.033 122.999 122.820 0.354 0.000 1.930 136 A HA -0.165 4.144 4.320 -0.018 0.000 0.217 136 A C 2.107 179.932 177.584 0.402 0.000 1.175 136 A CA 1.426 53.689 52.037 0.377 0.000 0.627 136 A CB -0.566 18.799 19.000 0.609 0.000 0.815 136 A HN 0.443 nan 8.150 nan 0.000 0.443 137 M N -0.808 119.001 119.600 0.348 0.000 2.065 137 M HA -0.203 4.266 4.480 -0.018 0.000 0.259 137 M C 2.377 178.916 176.300 0.398 0.000 1.069 137 M CA 2.219 57.705 55.300 0.309 0.000 1.110 137 M CB -0.321 32.388 32.600 0.180 0.000 1.328 137 M HN 0.469 nan 8.290 nan 0.000 0.405 138 K N -0.309 120.374 120.400 0.471 0.000 2.057 138 K HA -0.202 4.107 4.320 -0.018 0.000 0.207 138 K C 1.990 178.949 176.600 0.598 0.000 1.049 138 K CA 1.407 58.021 56.287 0.545 0.000 0.931 138 K CB -0.157 32.710 32.500 0.612 0.000 0.714 138 K HN 0.483 nan 8.250 nan 0.000 0.440 139 W N 1.251 122.718 121.300 0.278 0.000 2.381 139 W HA -0.123 4.527 4.660 -0.017 0.000 0.301 139 W C 2.151 178.777 176.519 0.177 0.000 1.205 139 W CA 0.752 58.218 57.345 0.202 0.000 1.285 139 W CB -0.056 29.474 29.460 0.116 0.000 1.133 139 W HN 0.182 nan 8.180 nan 0.000 0.521 140 R N -0.817 119.930 120.500 0.411 0.000 2.081 140 R HA -0.229 4.100 4.340 -0.018 0.000 0.235 140 R C 1.982 178.438 176.300 0.261 0.000 1.131 140 R CA 2.089 58.356 56.100 0.280 0.000 0.960 140 R CB -1.226 29.232 30.300 0.264 0.000 0.856 140 R HN 0.254 nan 8.270 nan 0.000 0.436 141 W N 1.788 123.167 121.300 0.131 0.000 2.379 141 W HA -0.116 4.533 4.660 -0.018 0.000 0.307 141 W C 2.178 178.723 176.519 0.044 0.000 1.200 141 W CA 1.035 58.433 57.345 0.089 0.000 1.297 141 W CB -0.106 29.416 29.460 0.103 0.000 1.140 141 W HN -0.145 nan 8.180 nan 0.000 0.507 142 R N 0.624 121.145 120.500 0.036 0.000 2.083 142 R HA -0.182 4.147 4.340 -0.018 0.000 0.237 142 R C 2.265 178.378 176.300 -0.312 0.000 1.137 142 R CA 2.076 57.980 56.100 -0.326 0.000 0.951 142 R CB -0.504 29.677 30.300 -0.197 0.000 0.851 142 R HN 0.255 nan 8.270 nan 0.000 0.434 143 K N -0.145 120.169 120.400 -0.144 0.000 2.057 143 K HA -0.134 4.175 4.320 -0.018 0.000 0.206 143 K C 2.181 178.709 176.600 -0.121 0.000 1.050 143 K CA 0.687 56.913 56.287 -0.103 0.000 0.935 143 K CB -0.201 32.295 32.500 -0.007 0.000 0.715 143 K HN 0.081 nan 8.250 nan 0.000 0.439 144 R N 0.946 121.375 120.500 -0.118 0.000 2.081 144 R HA -0.081 4.249 4.340 -0.018 0.000 0.235 144 R C 2.074 178.255 176.300 -0.197 0.000 1.131 144 R CA 1.347 57.379 56.100 -0.113 0.000 0.960 144 R CB -0.046 30.226 30.300 -0.048 0.000 0.856 144 R HN 0.164 nan 8.270 nan 0.000 0.436 145 M N 0.265 119.642 119.600 -0.372 0.000 2.156 145 M HA -0.073 4.396 4.480 -0.018 0.000 0.264 145 M C 1.933 178.067 176.300 -0.277 0.000 1.067 145 M CA 1.385 56.442 55.300 -0.405 0.000 1.131 145 M CB -0.749 31.402 32.600 -0.749 0.000 1.368 145 M HN 0.150 nan 8.290 nan 0.000 0.416 146 E N 0.657 120.697 120.200 -0.267 0.000 2.085 146 E HA -0.158 4.181 4.350 -0.018 0.000 0.194 146 E C 1.942 178.468 176.600 -0.122 0.000 0.994 146 E CA 1.458 57.752 56.400 -0.176 0.000 0.801 146 E CB -0.110 29.494 29.700 -0.160 0.000 0.743 146 E HN 0.501 nan 8.360 nan 0.000 0.453 147 A N 0.538 123.290 122.820 -0.113 0.000 2.119 147 A HA 0.105 4.414 4.320 -0.018 0.000 0.217 147 A C 2.011 179.553 177.584 -0.070 0.000 1.153 147 A CA 1.152 53.144 52.037 -0.076 0.000 0.692 147 A CB -0.022 18.943 19.000 -0.059 0.000 0.799 147 A HN 0.239 nan 8.150 nan 0.000 0.458 148 A N -1.710 121.057 122.820 -0.088 0.000 2.387 148 A HA 0.463 4.773 4.320 -0.018 0.000 0.234 148 A C 1.524 179.067 177.584 -0.069 0.000 1.253 148 A CA 0.865 52.859 52.037 -0.072 0.000 0.894 148 A CB -0.770 18.186 19.000 -0.073 0.000 0.963 148 A HN 1.729 nan 8.150 nan 0.000 0.508 149 G N -0.032 108.721 108.800 -0.078 0.000 2.160 149 G HA2 -0.251 3.698 3.960 -0.018 0.000 0.251 149 G HA3 -0.251 3.698 3.960 -0.018 0.000 0.251 149 G C 0.045 174.905 174.900 -0.067 0.000 1.008 149 G CA 0.682 45.743 45.100 -0.065 0.000 0.724 149 G HN 0.579 nan 8.290 nan 0.000 0.514 150 K N 0.106 120.448 120.400 -0.096 0.000 2.208 150 K HA 0.531 4.840 4.320 -0.018 0.000 0.247 150 K C -2.540 174.000 176.600 -0.100 0.000 0.953 150 K CA -2.113 54.123 56.287 -0.086 0.000 0.837 150 K CB 1.645 34.091 32.500 -0.090 0.000 1.131 150 K HN -0.044 nan 8.250 nan 0.000 0.431 151 P HA -0.003 nan 4.420 nan 0.000 0.268 151 P C 0.054 177.337 177.300 -0.029 0.000 1.205 151 P CA -0.000 63.087 63.100 -0.022 0.000 0.771 151 P CB 0.495 32.211 31.700 0.027 0.000 0.858 152 T N -3.098 111.444 114.554 -0.020 0.000 3.200 152 T HA 0.082 4.421 4.350 -0.018 0.000 0.284 152 T C 0.508 175.375 174.700 0.277 0.000 1.009 152 T CA -0.275 61.826 62.100 0.002 0.000 0.907 152 T CB -0.393 68.332 68.868 -0.238 0.000 1.120 152 T HN 0.339 nan 8.240 nan 0.000 0.534 153 D N 1.161 121.685 120.400 0.207 0.000 2.360 153 D HA 0.054 4.683 4.640 -0.018 0.000 0.210 153 D C 0.788 177.187 176.300 0.164 0.000 1.047 153 D CA -0.108 53.989 54.000 0.161 0.000 0.854 153 D CB 0.082 40.937 40.800 0.092 0.000 0.936 153 D HN 0.359 nan 8.370 nan 0.000 0.514 154 K N 1.601 122.130 120.400 0.214 0.000 3.135 154 K HA 0.244 4.553 4.320 -0.018 0.000 0.210 154 K C -2.492 174.133 176.600 0.043 0.000 1.176 154 K CA -1.400 54.962 56.287 0.125 0.000 1.064 154 K CB 1.304 33.870 32.500 0.111 0.000 1.009 154 K HN 0.172 nan 8.250 nan 0.000 0.472 155 P HA -0.014 nan 4.420 nan 0.000 0.271 155 P C -1.036 176.091 177.300 -0.289 0.000 1.216 155 P CA -0.113 62.671 63.100 -0.527 0.000 0.776 155 P CB 0.684 31.980 31.700 -0.674 0.000 0.881 156 N N 2.169 120.677 118.700 -0.320 0.000 2.381 156 N HA 0.584 5.314 4.740 -0.018 0.000 0.294 156 N C -1.362 174.050 175.510 -0.163 0.000 1.216 156 N CA -0.961 51.989 53.050 -0.167 0.000 0.803 156 N CB 1.018 39.442 38.487 -0.105 0.000 1.372 156 N HN 0.196 nan 8.380 nan 0.000 0.500 157 L N 1.246 122.420 121.223 -0.080 0.000 2.406 157 L HA 0.584 4.914 4.340 -0.018 0.000 0.272 157 L C -1.553 175.258 176.870 -0.098 0.000 0.980 157 L CA -0.880 53.917 54.840 -0.072 0.000 0.831 157 L CB 1.482 43.561 42.059 0.033 0.000 1.253 157 L HN 0.550 nan 8.230 nan 0.000 0.406 158 V N 4.906 124.743 119.914 -0.128 0.000 2.439 158 V HA 0.696 4.806 4.120 -0.018 0.000 0.282 158 V C 0.345 176.342 176.094 -0.162 0.000 1.039 158 V CA -0.273 61.951 62.300 -0.126 0.000 0.913 158 V CB 1.302 33.051 31.823 -0.124 0.000 0.983 158 V HN 1.010 nan 8.190 nan 0.000 0.460 159 C N 2.355 121.573 119.300 -0.137 0.000 3.321 159 C HA 0.939 5.389 4.460 -0.018 0.000 0.329 159 C C 0.527 175.475 174.990 -0.069 0.000 1.394 159 C CA -0.155 58.770 59.018 -0.155 0.000 1.291 159 C CB 1.119 28.709 27.740 -0.249 0.000 1.606 159 C HN 1.001 nan 8.230 nan 0.000 0.463 160 G N -0.200 108.579 108.800 -0.035 0.000 2.630 160 G HA2 0.713 4.662 3.960 -0.018 0.000 0.223 160 G HA3 0.713 4.662 3.960 -0.018 0.000 0.223 160 G C -2.498 172.456 174.900 0.091 0.000 1.434 160 G CA -0.864 44.264 45.100 0.048 0.000 1.057 160 G HN 0.797 nan 8.290 nan 0.000 0.570 161 P HA 0.149 nan 4.420 nan 0.000 0.252 161 P C -0.029 177.503 177.300 0.386 0.000 1.694 161 P CA 0.045 63.301 63.100 0.260 0.000 1.163 161 P CB 0.369 32.232 31.700 0.272 0.000 1.934 162 V N 2.604 122.720 119.914 0.335 0.000 2.953 162 V HA 0.103 4.213 4.120 -0.018 0.000 0.304 162 V C 0.781 177.162 176.094 0.478 0.000 1.073 162 V CA -0.448 62.051 62.300 0.332 0.000 1.064 162 V CB 1.402 33.342 31.823 0.195 0.000 1.047 162 V HN 0.373 nan 8.190 nan 0.000 0.478 163 Q N 2.441 122.478 119.800 0.394 0.000 2.443 163 Q HA 0.118 4.447 4.340 -0.018 0.000 0.232 163 Q C 1.072 177.290 176.000 0.362 0.000 1.026 163 Q CA 0.179 56.132 55.803 0.251 0.000 0.924 163 Q CB 1.019 29.817 28.738 0.100 0.000 1.256 163 Q HN 0.853 nan 8.270 nan 0.000 0.519 164 I N 1.944 122.680 120.570 0.278 0.000 2.423 164 I HA -0.313 3.846 4.170 -0.018 0.000 0.254 164 I C 2.295 178.501 176.117 0.148 0.000 1.151 164 I CA 1.245 62.686 61.300 0.235 0.000 1.421 164 I CB -0.029 37.993 38.000 0.038 0.000 1.079 164 I HN 0.865 nan 8.210 nan 0.000 0.431 165 C N -0.466 118.832 119.300 -0.003 0.000 2.403 165 C HA -0.196 4.253 4.460 -0.018 0.000 0.279 165 C C 2.288 177.139 174.990 -0.231 0.000 1.269 165 C CA 0.228 59.128 59.018 -0.197 0.000 1.774 165 C CB -2.087 25.413 27.740 -0.401 0.000 1.993 165 C HN 0.706 nan 8.230 nan 0.000 0.496 166 W N -0.121 121.251 121.300 0.120 0.000 2.476 166 W HA 0.079 4.728 4.660 -0.018 0.000 0.281 166 W C 2.951 179.514 176.519 0.073 0.000 1.230 166 W CA 1.030 58.429 57.345 0.090 0.000 1.287 166 W CB -0.585 28.877 29.460 0.003 0.000 1.108 166 W HN 0.463 nan 8.180 nan 0.000 0.567 167 H N 0.554 119.764 119.070 0.233 0.000 2.326 167 H HA -0.072 4.473 4.556 -0.018 0.000 0.301 167 H C 1.899 177.213 175.328 -0.023 0.000 1.081 167 H CA 1.515 57.633 56.048 0.117 0.000 1.334 167 H CB -0.157 29.653 29.762 0.080 0.000 1.385 167 H HN 0.195 nan 8.280 nan 0.000 0.504 168 K N 0.365 120.760 120.400 -0.009 0.000 2.032 168 K HA -0.172 4.137 4.320 -0.018 0.000 0.209 168 K C 2.109 178.507 176.600 -0.337 0.000 1.048 168 K CA 1.447 57.468 56.287 -0.443 0.000 0.927 168 K CB -0.365 31.930 32.500 -0.342 0.000 0.712 168 K HN 0.067 nan 8.250 nan 0.000 0.441 169 F N 1.827 121.750 119.950 -0.045 0.000 2.087 169 F HA -0.317 4.199 4.527 -0.018 0.000 0.299 169 F C 2.166 178.165 175.800 0.332 0.000 1.100 169 F CA 1.716 59.858 58.000 0.237 0.000 1.226 169 F CB -0.574 38.468 39.000 0.070 0.000 0.983 169 F HN 0.020 nan 8.300 nan 0.000 0.479 170 A N 0.108 122.959 122.820 0.052 0.000 1.877 170 A HA -0.197 4.112 4.320 -0.018 0.000 0.216 170 A C 2.280 179.819 177.584 -0.075 0.000 1.186 170 A CA 1.877 53.879 52.037 -0.058 0.000 0.620 170 A CB -0.829 18.217 19.000 0.076 0.000 0.822 170 A HN 0.448 nan 8.150 nan 0.000 0.443 171 R N -1.621 118.838 120.500 -0.069 0.000 2.066 171 R HA -0.115 4.215 4.340 -0.018 0.000 0.232 171 R C 1.898 178.231 176.300 0.054 0.000 1.131 171 R CA 1.724 57.805 56.100 -0.033 0.000 0.955 171 R CB -0.555 29.698 30.300 -0.080 0.000 0.851 171 R HN 0.555 nan 8.270 nan 0.000 0.432 172 Y N -1.633 118.637 120.300 -0.050 0.000 2.352 172 Y HA -0.130 4.409 4.550 -0.018 0.000 0.292 172 Y C 1.412 177.037 175.900 -0.458 0.000 1.136 172 Y CA 0.187 58.129 58.100 -0.264 0.000 1.227 172 Y CB -0.275 37.975 38.460 -0.350 0.000 0.991 172 Y HN 0.223 nan 8.280 nan 0.000 0.545 173 W N 0.200 121.441 121.300 -0.100 0.000 3.005 173 W HA 0.163 4.812 4.660 -0.018 0.000 0.374 173 W C -0.357 176.081 176.519 -0.135 0.000 1.076 173 W CA 0.004 57.257 57.345 -0.152 0.000 1.794 173 W CB 0.217 29.442 29.460 -0.393 0.000 1.113 173 W HN 0.048 nan 8.180 nan 0.000 0.584 174 D N 0.874 121.289 120.400 0.024 0.000 2.705 174 D HA -0.140 4.489 4.640 -0.018 0.000 0.240 174 D C -0.524 175.786 176.300 0.016 0.000 1.137 174 D CA 0.748 54.762 54.000 0.024 0.000 0.677 174 D CB -1.490 39.336 40.800 0.044 0.000 1.049 174 D HN -0.149 nan 8.370 nan 0.000 0.427 175 V N 0.677 120.573 119.914 -0.030 0.000 2.495 175 V HA 0.189 4.298 4.120 -0.018 0.000 0.298 175 V C 0.694 176.782 176.094 -0.011 0.000 1.031 175 V CA -0.816 61.469 62.300 -0.026 0.000 0.871 175 V CB 2.163 33.974 31.823 -0.019 0.000 0.988 175 V HN 0.119 nan 8.190 nan 0.000 0.432 176 E N 4.438 124.627 120.200 -0.018 0.000 2.292 176 E HA 0.083 4.422 4.350 -0.018 0.000 0.265 176 E C -0.527 176.068 176.600 -0.008 0.000 1.093 176 E CA -0.337 56.057 56.400 -0.009 0.000 0.922 176 E CB 0.589 30.280 29.700 -0.016 0.000 1.001 176 E HN 0.519 nan 8.360 nan 0.000 0.444 177 L N 6.441 127.666 121.223 0.003 0.000 2.456 177 L HA 0.114 4.443 4.340 -0.018 0.000 0.277 177 L C -0.061 176.795 176.870 -0.024 0.000 1.124 177 L CA 0.335 55.168 54.840 -0.011 0.000 0.880 177 L CB 0.073 42.111 42.059 -0.034 0.000 1.192 177 L HN 0.592 nan 8.230 nan 0.000 0.463 178 R N 4.539 125.016 120.500 -0.038 0.000 2.565 178 R HA 0.160 4.489 4.340 -0.018 0.000 0.286 178 R C -0.235 176.040 176.300 -0.042 0.000 1.256 178 R CA -0.231 55.847 56.100 -0.036 0.000 1.238 178 R CB 0.556 30.829 30.300 -0.045 0.000 1.153 178 R HN 0.548 nan 8.270 nan 0.000 0.553 179 E N 3.298 123.483 120.200 -0.025 0.000 2.167 179 E HA 0.102 4.441 4.350 -0.018 0.000 0.284 179 E C -0.425 176.175 176.600 -0.000 0.000 1.016 179 E CA -0.909 55.481 56.400 -0.017 0.000 0.817 179 E CB 0.705 30.408 29.700 0.006 0.000 1.080 179 E HN 0.211 nan 8.360 nan 0.000 0.397 180 I N 8.092 128.661 120.570 -0.002 0.000 2.505 180 I HA 0.098 4.258 4.170 -0.018 0.000 0.287 180 I C -1.900 174.224 176.117 0.012 0.000 1.104 180 I CA -2.795 58.507 61.300 0.004 0.000 1.387 180 I CB 0.097 38.102 38.000 0.009 0.000 1.404 180 I HN 0.460 nan 8.210 nan 0.000 0.528 181 P HA 0.115 nan 4.420 nan 0.000 0.271 181 P C -0.172 177.113 177.300 -0.024 0.000 1.218 181 P CA -0.461 62.637 63.100 -0.003 0.000 0.780 181 P CB 0.540 32.234 31.700 -0.009 0.000 0.901 182 M N 2.817 122.401 119.600 -0.028 0.000 2.250 182 M HA 0.042 4.511 4.480 -0.018 0.000 0.337 182 M C 1.087 177.340 176.300 -0.078 0.000 1.161 182 M CA 1.131 56.393 55.300 -0.064 0.000 1.088 182 M CB -0.040 32.530 32.600 -0.050 0.000 1.639 182 M HN 0.379 nan 8.290 nan 0.000 0.447 183 R N 2.264 122.694 120.500 -0.116 0.000 2.707 183 R HA 0.673 5.002 4.340 -0.018 0.000 0.272 183 R C -3.199 173.033 176.300 -0.112 0.000 1.011 183 R CA -2.150 53.893 56.100 -0.094 0.000 0.893 183 R CB 0.518 30.771 30.300 -0.079 0.000 1.233 183 R HN 0.218 nan 8.270 nan 0.000 0.464 184 P HA 0.018 nan 4.420 nan 0.000 0.264 184 P C 0.661 177.913 177.300 -0.080 0.000 1.183 184 P CA 1.631 64.690 63.100 -0.070 0.000 0.763 184 P CB 0.760 32.433 31.700 -0.045 0.000 0.807 185 G N 1.943 110.697 108.800 -0.077 0.000 2.336 185 G HA2 -0.270 3.679 3.960 -0.018 0.000 0.233 185 G HA3 -0.270 3.679 3.960 -0.018 0.000 0.233 185 G C 0.201 175.006 174.900 -0.158 0.000 1.053 185 G CA 0.256 45.314 45.100 -0.070 0.000 0.625 185 G HN 0.651 nan 8.290 nan 0.000 0.511 186 Q N 0.050 119.662 119.800 -0.313 0.000 3.761 186 Q HA 0.540 4.869 4.340 -0.018 0.000 0.206 186 Q C -0.066 175.446 176.000 -0.813 0.000 0.900 186 Q CA -0.421 54.968 55.803 -0.691 0.000 0.737 186 Q CB 0.246 28.756 28.738 -0.379 0.000 1.454 186 Q HN 0.375 nan 8.270 nan 0.000 0.448 187 L N 4.504 125.173 121.223 -0.923 0.000 2.968 187 L HA 0.386 4.715 4.340 -0.018 0.000 0.235 187 L C -0.695 176.062 176.870 -0.189 0.000 1.323 187 L CA 0.073 54.686 54.840 -0.379 0.000 1.159 187 L CB -0.708 41.293 42.059 -0.096 0.000 1.523 187 L HN 0.403 nan 8.230 nan 0.000 0.468 188 F N -3.600 116.381 119.950 0.051 0.000 2.900 188 F HA 0.342 4.858 4.527 -0.018 0.000 0.321 188 F C -0.554 175.268 175.800 0.037 0.000 1.160 188 F CA -1.357 56.674 58.000 0.051 0.000 0.890 188 F CB 1.245 40.278 39.000 0.055 0.000 1.334 188 F HN -0.231 nan 8.300 nan 0.000 0.459 189 M N 3.905 123.711 119.600 0.343 0.000 2.266 189 M HA 0.198 4.667 4.480 -0.018 0.000 0.340 189 M C -0.912 175.545 176.300 0.262 0.000 1.486 189 M CA -0.178 55.247 55.300 0.208 0.000 1.209 189 M CB -0.012 32.644 32.600 0.093 0.000 1.714 189 M HN 0.687 nan 8.290 nan 0.000 0.459 190 D N 5.679 126.225 120.400 0.244 0.000 2.294 190 D HA 0.322 4.951 4.640 -0.018 0.000 0.250 190 D C -2.512 173.849 176.300 0.100 0.000 1.058 190 D CA -1.716 52.412 54.000 0.214 0.000 0.950 190 D CB 0.752 41.686 40.800 0.223 0.000 1.158 190 D HN 0.274 nan 8.370 nan 0.000 0.453 191 P HA -0.196 nan 4.420 nan 0.000 0.215 191 P C 1.503 178.810 177.300 0.011 0.000 1.157 191 P CA 1.671 64.790 63.100 0.032 0.000 0.874 191 P CB 0.166 31.890 31.700 0.040 0.000 0.790 192 K N -0.084 120.333 120.400 0.030 0.000 1.991 192 K HA -0.190 4.120 4.320 -0.018 0.000 0.212 192 K C 2.218 178.818 176.600 0.000 0.000 1.049 192 K CA 1.700 57.998 56.287 0.019 0.000 0.932 192 K CB -0.230 32.288 32.500 0.030 0.000 0.717 192 K HN -0.108 nan 8.250 nan 0.000 0.441 193 R N 0.179 120.685 120.500 0.009 0.000 2.115 193 R HA -0.053 4.276 4.340 -0.018 0.000 0.230 193 R C 2.386 178.667 176.300 -0.031 0.000 1.111 193 R CA 1.502 57.599 56.100 -0.005 0.000 0.976 193 R CB -0.205 30.098 30.300 0.006 0.000 0.870 193 R HN 0.371 nan 8.270 nan 0.000 0.445 194 M N 0.448 120.028 119.600 -0.034 0.000 2.065 194 M HA -0.228 4.241 4.480 -0.018 0.000 0.259 194 M C 1.668 177.878 176.300 -0.149 0.000 1.071 194 M CA 1.825 57.078 55.300 -0.078 0.000 1.109 194 M CB -0.027 32.532 32.600 -0.069 0.000 1.313 194 M HN 0.094 nan 8.290 nan 0.000 0.408 195 I N 0.549 121.020 120.570 -0.165 0.000 2.179 195 I HA -0.277 3.883 4.170 -0.018 0.000 0.242 195 I C 2.103 178.098 176.117 -0.204 0.000 1.088 195 I CA 1.666 62.793 61.300 -0.289 0.000 1.357 195 I CB -1.622 36.264 38.000 -0.190 0.000 1.051 195 I HN 0.411 nan 8.210 nan 0.000 0.409 196 E N 0.664 120.814 120.200 -0.083 0.000 2.208 196 E HA -0.236 4.103 4.350 -0.018 0.000 0.202 196 E C 2.061 178.633 176.600 -0.046 0.000 1.014 196 E CA 1.728 58.107 56.400 -0.035 0.000 0.819 196 E CB -0.098 29.595 29.700 -0.012 0.000 0.735 196 E HN 0.539 nan 8.360 nan 0.000 0.469 197 A N -0.490 122.281 122.820 -0.082 0.000 2.195 197 A HA 0.066 4.375 4.320 -0.018 0.000 0.210 197 A C 0.810 178.335 177.584 -0.098 0.000 1.165 197 A CA -0.136 51.858 52.037 -0.072 0.000 0.806 197 A CB 0.185 19.144 19.000 -0.069 0.000 0.847 197 A HN 0.220 nan 8.150 nan 0.000 0.482 198 C N 1.613 120.800 119.300 -0.188 0.000 2.539 198 C HA 0.593 5.042 4.460 -0.018 0.000 0.392 198 C C 0.083 175.057 174.990 -0.028 0.000 1.269 198 C CA -0.147 58.737 59.018 -0.224 0.000 2.250 198 C CB 0.280 27.675 27.740 -0.575 0.000 2.584 198 C HN 0.775 nan 8.230 nan 0.000 0.589 199 D N -0.263 120.183 120.400 0.077 0.000 2.838 199 D HA 0.175 4.804 4.640 -0.018 0.000 0.334 199 D C 0.300 176.736 176.300 0.227 0.000 1.315 199 D CA -0.679 53.450 54.000 0.214 0.000 0.917 199 D CB 0.090 40.980 40.800 0.151 0.000 1.435 199 D HN 0.487 nan 8.370 nan 0.000 0.517 200 E N -0.442 119.897 120.200 0.232 0.000 2.209 200 E HA -0.160 4.179 4.350 -0.018 0.000 0.196 200 E C 0.789 177.644 176.600 0.426 0.000 0.993 200 E CA 1.146 57.709 56.400 0.271 0.000 0.819 200 E CB -0.454 29.365 29.700 0.198 0.000 0.745 200 E HN 0.291 nan 8.360 nan 0.000 0.477 201 N N 0.416 119.295 118.700 0.299 0.000 2.336 201 N HA 0.008 4.737 4.740 -0.018 0.000 0.189 201 N C -0.387 174.967 175.510 -0.260 0.000 1.113 201 N CA 0.339 53.536 53.050 0.245 0.000 0.858 201 N CB 0.555 39.139 38.487 0.161 0.000 0.970 201 N HN 0.047 nan 8.380 nan 0.000 0.471 202 T N 2.193 116.677 114.554 -0.117 0.000 2.738 202 T HA 0.130 4.469 4.350 -0.018 0.000 0.293 202 T C 1.915 176.431 174.700 -0.307 0.000 0.913 202 T CA -0.260 61.722 62.100 -0.197 0.000 1.103 202 T CB 0.338 69.166 68.868 -0.067 0.000 0.880 202 T HN 0.241 nan 8.240 nan 0.000 0.526 203 I N 1.070 121.371 120.570 -0.448 0.000 2.928 203 I HA 0.388 4.547 4.170 -0.018 0.000 0.266 203 I C 0.962 177.056 176.117 -0.039 0.000 1.234 203 I CA 0.109 61.213 61.300 -0.327 0.000 1.483 203 I CB -0.032 37.818 38.000 -0.250 0.000 1.097 203 I HN 0.626 nan 8.210 nan 0.000 0.455 204 G N 0.113 108.873 108.800 -0.067 0.000 2.355 204 G HA2 0.427 4.377 3.960 -0.018 0.000 0.296 204 G HA3 0.427 4.377 3.960 -0.018 0.000 0.296 204 G C -1.668 173.173 174.900 -0.098 0.000 1.507 204 G CA -0.516 44.562 45.100 -0.037 0.000 0.823 204 G HN -0.077 nan 8.290 nan 0.000 0.569 205 V N -0.082 119.773 119.914 -0.099 0.000 2.547 205 V HA 0.629 4.738 4.120 -0.018 0.000 0.299 205 V C -0.045 175.937 176.094 -0.187 0.000 1.040 205 V CA -0.664 61.551 62.300 -0.142 0.000 0.913 205 V CB 1.741 33.495 31.823 -0.115 0.000 0.992 205 V HN 0.675 nan 8.190 nan 0.000 0.449 206 V N 6.850 126.595 119.914 -0.281 0.000 2.266 206 V HA 0.321 4.430 4.120 -0.018 0.000 0.271 206 V C -2.380 173.550 176.094 -0.272 0.000 1.032 206 V CA -1.668 60.406 62.300 -0.378 0.000 0.806 206 V CB 1.323 32.645 31.823 -0.836 0.000 1.052 206 V HN 0.759 nan 8.190 nan 0.000 0.449 207 P HA 0.272 nan 4.420 nan 0.000 0.271 207 P C -0.200 177.057 177.300 -0.072 0.000 1.218 207 P CA 0.031 63.073 63.100 -0.098 0.000 0.780 207 P CB 0.550 32.205 31.700 -0.075 0.000 0.901 208 T N 2.843 117.386 114.554 -0.018 0.000 2.788 208 T HA 0.286 4.625 4.350 -0.018 0.000 0.296 208 T C -0.512 174.222 174.700 0.057 0.000 1.009 208 T CA -0.042 62.074 62.100 0.027 0.000 0.949 208 T CB -0.279 68.618 68.868 0.048 0.000 0.946 208 T HN 0.155 nan 8.240 nan 0.000 0.453 209 F N 3.661 123.511 119.950 -0.167 0.000 2.573 209 F HA 0.526 5.042 4.527 -0.018 0.000 0.349 209 F C 0.942 176.729 175.800 -0.021 0.000 1.213 209 F CA -0.817 57.022 58.000 -0.268 0.000 1.300 209 F CB -0.468 38.177 39.000 -0.592 0.000 1.661 209 F HN 0.818 nan 8.300 nan 0.000 0.616 210 G N 2.988 111.754 108.800 -0.056 0.000 2.459 210 G HA2 -0.018 3.931 3.960 -0.018 0.000 0.273 210 G HA3 -0.018 3.931 3.960 -0.018 0.000 0.273 210 G C -1.167 173.719 174.900 -0.025 0.000 1.070 210 G CA -0.761 44.287 45.100 -0.087 0.000 1.287 210 G HN 0.357 nan 8.290 nan 0.000 0.642 211 V N 1.965 121.866 119.914 -0.020 0.000 2.529 211 V HA 0.177 4.287 4.120 -0.018 0.000 0.292 211 V C 2.126 178.202 176.094 -0.030 0.000 1.028 211 V CA 1.145 63.452 62.300 0.012 0.000 1.074 211 V CB 0.940 32.827 31.823 0.107 0.000 0.958 211 V HN 0.765 nan 8.190 nan 0.000 0.481 212 T N 4.296 118.703 114.554 -0.245 0.000 2.665 212 T HA -0.218 4.121 4.350 -0.018 0.000 0.268 212 T C 1.373 175.940 174.700 -0.222 0.000 1.035 212 T CA 2.281 64.141 62.100 -0.400 0.000 1.151 212 T CB -0.345 67.927 68.868 -0.994 0.000 0.862 212 T HN 0.746 nan 8.240 nan 0.000 0.438 213 Y N 1.386 121.767 120.300 0.135 0.000 2.457 213 Y HA 0.074 4.614 4.550 -0.018 0.000 0.292 213 Y C 2.819 178.871 175.900 0.254 0.000 1.125 213 Y CA 0.918 59.151 58.100 0.222 0.000 1.254 213 Y CB -0.596 37.989 38.460 0.207 0.000 1.012 213 Y HN 0.396 nan 8.280 nan 0.000 0.555 214 T N -6.187 108.518 114.554 0.252 0.000 2.964 214 T HA 0.456 4.795 4.350 -0.018 0.000 0.250 214 T C 1.799 176.554 174.700 0.092 0.000 0.982 214 T CA 0.504 62.705 62.100 0.169 0.000 0.959 214 T CB 0.270 69.236 68.868 0.163 0.000 1.141 214 T HN 0.335 nan 8.240 nan 0.000 0.494 215 G N 1.880 110.717 108.800 0.061 0.000 2.175 215 G HA2 -0.218 3.731 3.960 -0.018 0.000 0.244 215 G HA3 -0.218 3.731 3.960 -0.018 0.000 0.244 215 G C -0.093 174.706 174.900 -0.170 0.000 0.982 215 G CA -0.084 44.997 45.100 -0.032 0.000 0.641 215 G HN 0.636 nan 8.290 nan 0.000 0.527 216 N N 0.118 118.753 118.700 -0.108 0.000 2.530 216 N HA 0.462 5.192 4.740 -0.018 0.000 0.277 216 N C -0.387 174.966 175.510 -0.261 0.000 1.168 216 N CA -0.137 52.800 53.050 -0.187 0.000 0.979 216 N CB 0.375 38.850 38.487 -0.019 0.000 1.141 216 N HN 0.101 nan 8.380 nan 0.000 0.459 217 Y N 0.758 120.778 120.300 -0.466 0.000 2.335 217 Y HA 0.096 4.635 4.550 -0.018 0.000 0.331 217 Y C 0.996 176.477 175.900 -0.698 0.000 1.094 217 Y CA -0.286 57.382 58.100 -0.719 0.000 1.253 217 Y CB 0.300 38.077 38.460 -1.139 0.000 1.203 217 Y HN 0.322 nan 8.280 nan 0.000 0.508 218 E N 3.366 123.416 120.200 -0.250 0.000 2.290 218 E HA 0.139 4.479 4.350 -0.018 0.000 0.277 218 E C -1.184 175.259 176.600 -0.262 0.000 1.035 218 E CA -0.278 55.976 56.400 -0.243 0.000 0.873 218 E CB 0.408 30.070 29.700 -0.063 0.000 1.029 218 E HN 0.321 nan 8.360 nan 0.000 0.419 219 F N 4.882 124.832 119.950 0.001 0.000 2.438 219 F HA 0.172 4.689 4.527 -0.018 0.000 0.360 219 F C -1.446 174.344 175.800 -0.018 0.000 1.118 219 F CA -2.158 55.853 58.000 0.017 0.000 1.164 219 F CB 0.763 39.758 39.000 -0.008 0.000 1.131 219 F HN 0.431 nan 8.300 nan 0.000 0.527 220 P HA -0.187 nan 4.420 nan 0.000 0.221 220 P C 1.638 178.975 177.300 0.060 0.000 1.150 220 P CA 0.964 64.076 63.100 0.021 0.000 0.800 220 P CB 0.185 31.838 31.700 -0.077 0.000 0.787 221 Q N 0.033 119.870 119.800 0.061 0.000 2.030 221 Q HA -0.141 4.188 4.340 -0.018 0.000 0.204 221 Q C -0.665 175.382 176.000 0.079 0.000 0.986 221 Q CA 2.677 58.501 55.803 0.035 0.000 0.843 221 Q CB -1.593 27.136 28.738 -0.015 0.000 0.904 221 Q HN 0.193 nan 8.270 nan 0.000 0.420 222 P HA -0.133 nan 4.420 nan 0.000 0.217 222 P C 0.881 178.221 177.300 0.067 0.000 1.150 222 P CA 1.170 64.306 63.100 0.061 0.000 0.832 222 P CB -0.065 31.667 31.700 0.053 0.000 0.787 223 L N -1.577 119.689 121.223 0.071 0.000 2.046 223 L HA -0.230 4.099 4.340 -0.018 0.000 0.208 223 L C 2.721 179.618 176.870 0.045 0.000 1.077 223 L CA 1.546 56.412 54.840 0.043 0.000 0.747 223 L CB -1.384 40.692 42.059 0.028 0.000 0.896 223 L HN 0.162 nan 8.230 nan 0.000 0.432 224 H N 0.708 119.769 119.070 -0.014 0.000 2.352 224 H HA -0.199 4.347 4.556 -0.018 0.000 0.299 224 H C 1.718 177.048 175.328 0.003 0.000 1.097 224 H CA 2.153 58.192 56.048 -0.015 0.000 1.311 224 H CB 0.167 29.910 29.762 -0.032 0.000 1.377 224 H HN 0.352 nan 8.280 nan 0.000 0.504 225 D N 0.230 120.709 120.400 0.132 0.000 2.144 225 D HA -0.086 4.543 4.640 -0.018 0.000 0.199 225 D C 2.222 178.543 176.300 0.036 0.000 0.984 225 D CA 1.156 55.207 54.000 0.085 0.000 0.834 225 D CB -0.437 40.406 40.800 0.072 0.000 0.955 225 D HN 0.455 nan 8.370 nan 0.000 0.465 226 A N 0.430 123.266 122.820 0.027 0.000 1.969 226 A HA -0.072 4.238 4.320 -0.018 0.000 0.218 226 A C 2.330 179.933 177.584 0.030 0.000 1.169 226 A CA 0.709 52.762 52.037 0.026 0.000 0.635 226 A CB -0.579 18.426 19.000 0.009 0.000 0.810 226 A HN 0.202 nan 8.150 nan 0.000 0.445 227 L N -0.700 120.506 121.223 -0.029 0.000 2.109 227 L HA -0.143 4.187 4.340 -0.018 0.000 0.207 227 L C 2.011 178.894 176.870 0.021 0.000 1.086 227 L CA 1.131 55.962 54.840 -0.015 0.000 0.760 227 L CB -0.684 41.303 42.059 -0.119 0.000 0.910 227 L HN 0.259 nan 8.230 nan 0.000 0.437 228 D N 0.516 120.880 120.400 -0.060 0.000 2.104 228 D HA -0.229 4.400 4.640 -0.018 0.000 0.194 228 D C 2.111 178.434 176.300 0.038 0.000 0.994 228 D CA 1.340 55.330 54.000 -0.017 0.000 0.830 228 D CB -0.052 40.744 40.800 -0.008 0.000 0.959 228 D HN 0.160 nan 8.370 nan 0.000 0.452 229 K N -0.724 119.712 120.400 0.060 0.000 2.147 229 K HA -0.141 4.168 4.320 -0.018 0.000 0.205 229 K C 2.033 178.697 176.600 0.107 0.000 1.049 229 K CA 0.580 56.910 56.287 0.072 0.000 0.936 229 K CB -0.177 32.368 32.500 0.076 0.000 0.722 229 K HN 0.024 nan 8.250 nan 0.000 0.446 230 F N 1.762 121.702 119.950 -0.018 0.000 2.163 230 F HA -0.137 4.379 4.527 -0.018 0.000 0.297 230 F C 2.449 178.245 175.800 -0.007 0.000 1.094 230 F CA 1.531 59.525 58.000 -0.010 0.000 1.290 230 F CB -0.304 38.688 39.000 -0.014 0.000 1.017 230 F HN 0.102 nan 8.300 nan 0.000 0.483 231 Q N 0.116 119.943 119.800 0.045 0.000 2.061 231 Q HA -0.223 4.106 4.340 -0.018 0.000 0.204 231 Q C 2.327 178.280 176.000 -0.078 0.000 0.984 231 Q CA 1.814 57.592 55.803 -0.041 0.000 0.846 231 Q CB -0.404 28.344 28.738 0.016 0.000 0.902 231 Q HN 0.475 nan 8.270 nan 0.000 0.421 232 A N 0.931 123.726 122.820 -0.041 0.000 1.908 232 A HA -0.232 4.077 4.320 -0.018 0.000 0.218 232 A C 1.620 179.163 177.584 -0.070 0.000 1.181 232 A CA 1.997 54.011 52.037 -0.038 0.000 0.627 232 A CB -0.595 18.398 19.000 -0.012 0.000 0.818 232 A HN 0.469 nan 8.150 nan 0.000 0.445 233 D N -1.433 118.906 120.400 -0.102 0.000 2.194 233 D HA -0.041 4.588 4.640 -0.018 0.000 0.204 233 D C 1.911 178.096 176.300 -0.192 0.000 0.964 233 D CA 1.955 55.880 54.000 -0.126 0.000 0.846 233 D CB -0.091 40.644 40.800 -0.109 0.000 0.962 233 D HN 0.649 nan 8.370 nan 0.000 0.490 234 T N -5.210 109.163 114.554 -0.301 0.000 2.986 234 T HA 0.386 4.726 4.350 -0.018 0.000 0.264 234 T C 1.643 176.215 174.700 -0.213 0.000 0.964 234 T CA 0.692 62.602 62.100 -0.317 0.000 0.895 234 T CB 0.991 69.504 68.868 -0.591 0.000 1.163 234 T HN 0.134 nan 8.240 nan 0.000 0.517 235 G N 1.975 110.672 108.800 -0.171 0.000 2.205 235 G HA2 -0.217 3.733 3.960 -0.018 0.000 0.261 235 G HA3 -0.217 3.733 3.960 -0.018 0.000 0.261 235 G C 0.034 174.896 174.900 -0.063 0.000 0.980 235 G CA 0.174 45.219 45.100 -0.092 0.000 0.632 235 G HN 0.702 nan 8.290 nan 0.000 0.533 236 I N 1.564 122.069 120.570 -0.109 0.000 2.396 236 I HA 0.321 4.480 4.170 -0.018 0.000 0.289 236 I C -0.275 175.909 176.117 0.111 0.000 1.056 236 I CA -0.331 60.985 61.300 0.028 0.000 1.365 236 I CB 1.126 39.184 38.000 0.098 0.000 1.407 236 I HN -0.015 nan 8.210 nan 0.000 0.509 237 D N 8.267 128.741 120.400 0.122 0.000 2.472 237 D HA 0.437 5.067 4.640 -0.018 0.000 0.234 237 D C -0.575 175.806 176.300 0.135 0.000 1.088 237 D CA -0.256 53.811 54.000 0.111 0.000 0.882 237 D CB 0.582 41.429 40.800 0.079 0.000 1.037 237 D HN 0.290 nan 8.370 nan 0.000 0.520 238 I N 2.807 123.454 120.570 0.129 0.000 2.377 238 I HA 0.249 4.408 4.170 -0.018 0.000 0.293 238 I C 0.432 176.584 176.117 0.058 0.000 0.987 238 I CA -0.788 60.576 61.300 0.106 0.000 1.185 238 I CB 1.528 39.578 38.000 0.082 0.000 1.341 238 I HN 0.157 nan 8.210 nan 0.000 0.455 239 D N 5.982 126.430 120.400 0.080 0.000 2.437 239 D HA 0.582 5.212 4.640 -0.018 0.000 0.259 239 D C -0.389 175.939 176.300 0.047 0.000 1.118 239 D CA -0.287 53.759 54.000 0.077 0.000 1.017 239 D CB 1.539 42.416 40.800 0.128 0.000 1.120 239 D HN 0.280 nan 8.370 nan 0.000 0.541 240 M N -0.086 119.545 119.600 0.053 0.000 2.602 240 M HA 0.289 4.758 4.480 -0.018 0.000 0.312 240 M C -0.827 175.499 176.300 0.043 0.000 1.181 240 M CA -0.712 54.596 55.300 0.012 0.000 0.910 240 M CB 2.482 35.071 32.600 -0.018 0.000 1.723 240 M HN 0.326 nan 8.290 nan 0.000 0.459 241 H N 2.014 121.022 119.070 -0.103 0.000 2.547 241 H HA 0.509 5.054 4.556 -0.018 0.000 0.342 241 H C -1.529 173.699 175.328 -0.167 0.000 1.048 241 H CA -0.708 55.272 56.048 -0.113 0.000 1.204 241 H CB 1.019 30.740 29.762 -0.069 0.000 1.493 241 H HN 0.487 nan 8.280 nan 0.000 0.511 242 I N 4.243 124.463 120.570 -0.584 0.000 2.325 242 I HA 0.076 4.235 4.170 -0.018 0.000 0.291 242 I C 0.232 176.135 176.117 -0.356 0.000 1.019 242 I CA -0.415 60.651 61.300 -0.389 0.000 1.302 242 I CB 0.838 38.604 38.000 -0.389 0.000 1.401 242 I HN 0.745 nan 8.210 nan 0.000 0.485 243 D N 6.478 126.857 120.400 -0.035 0.000 2.393 243 D HA 0.339 4.968 4.640 -0.018 0.000 0.232 243 D C 0.284 176.613 176.300 0.049 0.000 1.192 243 D CA -0.155 53.937 54.000 0.153 0.000 0.882 243 D CB 1.011 42.044 40.800 0.389 0.000 1.038 243 D HN 0.618 nan 8.370 nan 0.000 0.499 244 A N 3.624 126.431 122.820 -0.023 0.000 2.713 244 A HA 0.522 4.831 4.320 -0.018 0.000 0.296 244 A C 1.763 179.400 177.584 0.089 0.000 1.255 244 A CA 0.347 52.360 52.037 -0.041 0.000 0.955 244 A CB -0.078 18.754 19.000 -0.280 0.000 1.149 244 A HN 0.583 nan 8.150 nan 0.000 0.538 245 A N 0.901 123.800 122.820 0.132 0.000 1.906 245 A HA -0.310 3.999 4.320 -0.018 0.000 0.222 245 A C 2.520 180.273 177.584 0.283 0.000 1.282 245 A CA 3.083 55.225 52.037 0.175 0.000 0.675 245 A CB -0.883 18.163 19.000 0.076 0.000 0.838 245 A HN 1.319 nan 8.150 nan 0.000 0.469 246 S N -2.209 113.646 115.700 0.259 0.000 2.452 246 S HA 0.272 4.731 4.470 -0.018 0.000 0.225 246 S C 2.047 176.809 174.600 0.270 0.000 1.057 246 S CA 1.008 59.453 58.200 0.408 0.000 0.949 246 S CB -0.906 62.571 63.200 0.462 0.000 0.836 246 S HN 0.878 nan 8.310 nan 0.000 0.518 247 G N 0.954 109.789 108.800 0.059 0.000 2.598 247 G HA2 0.215 4.164 3.960 -0.018 0.000 0.215 247 G HA3 0.215 4.164 3.960 -0.018 0.000 0.215 247 G C 1.280 176.134 174.900 -0.077 0.000 1.131 247 G CA 0.460 45.492 45.100 -0.113 0.000 0.785 247 G HN 0.654 nan 8.290 nan 0.000 0.539 248 G N 0.005 108.797 108.800 -0.014 0.000 2.509 248 G HA2 0.017 3.966 3.960 -0.018 0.000 0.218 248 G HA3 0.017 3.966 3.960 -0.018 0.000 0.218 248 G C 0.768 175.699 174.900 0.052 0.000 1.124 248 G CA 0.107 45.176 45.100 -0.051 0.000 0.776 248 G HN 0.370 nan 8.290 nan 0.000 0.547 249 F N -0.268 119.966 119.950 0.473 0.000 2.791 249 F HA 0.499 5.017 4.527 -0.016 0.000 0.308 249 F C 1.278 177.449 175.800 0.619 0.000 1.138 249 F CA -0.331 58.025 58.000 0.592 0.000 1.294 249 F CB 0.484 39.883 39.000 0.665 0.000 0.975 249 F HN -0.028 nan 8.300 nan 0.000 0.512 250 L N -1.119 120.384 121.223 0.467 0.000 2.919 250 L HA 0.318 4.647 4.340 -0.018 0.000 0.169 250 L C 2.479 179.562 176.870 0.357 0.000 1.228 250 L CA 0.734 55.830 54.840 0.428 0.000 0.862 250 L CB -1.003 41.170 42.059 0.190 0.000 1.313 250 L HN 0.002 nan 8.230 nan 0.000 0.526 251 A N 0.985 123.935 122.820 0.218 0.000 1.958 251 A HA -0.161 4.148 4.320 -0.018 0.000 0.221 251 A C -0.514 177.169 177.584 0.165 0.000 1.178 251 A CA 2.221 54.368 52.037 0.184 0.000 0.642 251 A CB -1.967 17.085 19.000 0.087 0.000 0.816 251 A HN 0.305 nan 8.150 nan 0.000 0.453 252 P HA -0.042 nan 4.420 nan 0.000 0.226 252 P C 0.612 177.741 177.300 -0.285 0.000 1.153 252 P CA 0.845 63.857 63.100 -0.147 0.000 0.777 252 P CB -0.072 31.409 31.700 -0.366 0.000 0.794 253 F N -1.479 118.593 119.950 0.202 0.000 2.453 253 F HA 0.039 4.556 4.527 -0.017 0.000 0.284 253 F C 2.035 177.921 175.800 0.143 0.000 1.065 253 F CA 0.531 58.635 58.000 0.174 0.000 1.411 253 F CB -1.145 37.995 39.000 0.234 0.000 1.131 253 F HN -0.260 nan 8.300 nan 0.000 0.582 254 V N -2.908 117.191 119.914 0.308 0.000 3.661 254 V HA 0.631 4.740 4.120 -0.018 0.000 0.271 254 V C 0.669 176.803 176.094 0.068 0.000 1.315 254 V CA 0.499 62.889 62.300 0.151 0.000 1.072 254 V CB -0.172 31.684 31.823 0.056 0.000 0.830 254 V HN 0.128 nan 8.190 nan 0.000 0.443 255 A N 1.043 123.930 122.820 0.112 0.000 3.453 255 A HA 0.685 4.995 4.320 -0.018 0.000 0.262 255 A C -1.637 176.029 177.584 0.135 0.000 1.026 255 A CA -0.565 51.533 52.037 0.103 0.000 0.938 255 A CB 0.343 19.415 19.000 0.121 0.000 1.246 255 A HN 0.325 nan 8.150 nan 0.000 0.546 256 P HA -0.092 nan 4.420 nan 0.000 0.222 256 P C 0.377 177.737 177.300 0.101 0.000 1.147 256 P CA 1.143 64.319 63.100 0.126 0.000 0.790 256 P CB 0.278 32.038 31.700 0.101 0.000 0.780 257 D N -0.395 120.046 120.400 0.070 0.000 2.347 257 D HA 0.024 4.653 4.640 -0.018 0.000 0.215 257 D C 0.907 177.231 176.300 0.039 0.000 0.976 257 D CA 0.295 54.312 54.000 0.028 0.000 0.884 257 D CB -0.314 40.494 40.800 0.013 0.000 0.915 257 D HN 0.269 nan 8.370 nan 0.000 0.526 258 I N 1.874 122.514 120.570 0.116 0.000 2.578 258 I HA -0.049 4.110 4.170 -0.018 0.000 0.286 258 I C 0.056 176.269 176.117 0.159 0.000 1.126 258 I CA -0.151 61.254 61.300 0.174 0.000 1.380 258 I CB 0.667 38.848 38.000 0.303 0.000 1.408 258 I HN -0.335 nan 8.210 nan 0.000 0.532 259 V N 8.247 128.173 119.914 0.019 0.000 2.372 259 V HA 0.069 4.178 4.120 -0.018 0.000 0.261 259 V C 0.607 176.612 176.094 -0.147 0.000 1.055 259 V CA -0.055 62.162 62.300 -0.139 0.000 0.930 259 V CB 0.047 31.760 31.823 -0.183 0.000 1.031 259 V HN 0.946 nan 8.190 nan 0.000 0.479 260 W N 3.739 124.782 121.300 -0.429 0.000 2.199 260 W HA 0.258 4.907 4.660 -0.018 0.000 0.264 260 W C -0.098 176.018 176.519 -0.672 0.000 0.923 260 W CA 0.252 57.219 57.345 -0.630 0.000 1.221 260 W CB -0.018 28.749 29.460 -1.155 0.000 0.974 260 W HN 0.624 nan 8.180 nan 0.000 0.562 261 D N 0.694 120.246 120.400 -1.412 0.000 2.535 261 D HA 0.218 4.847 4.640 -0.018 0.000 0.240 261 D C 0.790 176.566 176.300 -0.872 0.000 1.200 261 D CA -0.602 52.447 54.000 -1.584 0.000 1.088 261 D CB -0.537 39.074 40.800 -1.981 0.000 1.197 261 D HN -0.232 nan 8.370 nan 0.000 0.620 262 F N -0.294 119.368 119.950 -0.481 0.000 2.722 262 F HA 0.148 4.664 4.527 -0.018 0.000 0.298 262 F C 2.285 177.941 175.800 -0.239 0.000 1.175 262 F CA 0.286 58.129 58.000 -0.262 0.000 1.462 262 F CB -0.535 38.387 39.000 -0.130 0.000 1.111 262 F HN 0.021 nan 8.300 nan 0.000 0.592 263 R N 0.049 120.431 120.500 -0.196 0.000 2.200 263 R HA -0.059 4.271 4.340 -0.018 0.000 0.234 263 R C 0.244 176.396 176.300 -0.246 0.000 1.127 263 R CA 0.593 56.547 56.100 -0.243 0.000 0.989 263 R CB -0.300 29.766 30.300 -0.391 0.000 0.869 263 R HN 0.245 nan 8.270 nan 0.000 0.459 264 L N 1.629 122.675 121.223 -0.295 0.000 2.257 264 L HA 0.209 4.538 4.340 -0.018 0.000 0.290 264 L C -1.527 175.265 176.870 -0.130 0.000 1.044 264 L CA -2.085 52.513 54.840 -0.403 0.000 0.810 264 L CB 1.418 43.124 42.059 -0.589 0.000 1.193 264 L HN -0.171 nan 8.230 nan 0.000 0.425 265 P HA -0.197 nan 4.420 nan 0.000 0.216 265 P C 1.120 178.547 177.300 0.212 0.000 1.154 265 P CA 1.526 64.702 63.100 0.126 0.000 0.865 265 P CB 0.117 31.906 31.700 0.149 0.000 0.789 266 R N -0.803 119.941 120.500 0.408 0.000 2.280 266 R HA 0.062 4.391 4.340 -0.018 0.000 0.207 266 R C 0.385 176.785 176.300 0.166 0.000 1.043 266 R CA 0.122 56.358 56.100 0.227 0.000 1.006 266 R CB -0.469 29.877 30.300 0.076 0.000 0.885 266 R HN 0.086 nan 8.270 nan 0.000 0.467 267 V N 2.512 122.506 119.914 0.134 0.000 2.421 267 V HA -0.014 4.096 4.120 -0.018 0.000 0.271 267 V C 0.757 176.978 176.094 0.212 0.000 1.031 267 V CA 0.581 62.909 62.300 0.047 0.000 1.032 267 V CB 1.082 32.792 31.823 -0.189 0.000 1.009 267 V HN 0.064 nan 8.190 nan 0.000 0.477 268 K N 2.530 123.061 120.400 0.219 0.000 2.348 268 K HA 0.202 4.512 4.320 -0.018 0.000 0.194 268 K C 0.627 177.488 176.600 0.434 0.000 1.052 268 K CA 0.428 56.914 56.287 0.331 0.000 1.004 268 K CB 0.512 33.188 32.500 0.294 0.000 0.873 268 K HN 0.820 nan 8.250 nan 0.000 0.523 269 S N -0.864 114.993 115.700 0.262 0.000 2.565 269 S HA 0.689 5.148 4.470 -0.018 0.000 0.269 269 S C -0.727 173.680 174.600 -0.321 0.000 1.153 269 S CA -1.026 57.224 58.200 0.085 0.000 0.835 269 S CB 1.587 64.655 63.200 -0.219 0.000 1.122 269 S HN -0.041 nan 8.310 nan 0.000 0.462 270 I N 1.594 121.930 120.570 -0.391 0.000 2.769 270 I HA 0.655 4.814 4.170 -0.018 0.000 0.298 270 I C -0.565 175.348 176.117 -0.339 0.000 1.128 270 I CA -0.617 60.246 61.300 -0.728 0.000 1.031 270 I CB 2.701 40.078 38.000 -1.038 0.000 1.235 270 I HN 0.953 nan 8.210 nan 0.000 0.423 271 S N 3.256 118.770 115.700 -0.310 0.000 2.570 271 S HA 0.993 5.452 4.470 -0.018 0.000 0.286 271 S C -0.836 173.852 174.600 0.147 0.000 1.099 271 S CA -0.736 57.535 58.200 0.119 0.000 0.913 271 S CB 2.554 65.911 63.200 0.261 0.000 1.085 271 S HN 0.955 nan 8.310 nan 0.000 0.480 272 A N 0.946 124.003 122.820 0.394 0.000 2.612 272 A HA 0.811 5.120 4.320 -0.018 0.000 0.293 272 A C -0.855 177.027 177.584 0.496 0.000 1.075 272 A CA -0.880 51.439 52.037 0.470 0.000 0.680 272 A CB 1.255 20.650 19.000 0.657 0.000 1.279 272 A HN 0.907 nan 8.150 nan 0.000 0.411 273 S N 0.339 116.301 115.700 0.437 0.000 2.429 273 S HA 0.469 4.928 4.470 -0.018 0.000 0.302 273 S C 1.282 176.059 174.600 0.295 0.000 1.115 273 S CA 0.030 58.333 58.200 0.171 0.000 1.095 273 S CB 1.472 64.695 63.200 0.038 0.000 0.987 273 S HN 1.330 nan 8.310 nan 0.000 0.474 274 G N 1.704 110.585 108.800 0.135 0.000 2.443 274 G HA2 -0.177 3.773 3.960 -0.018 0.000 0.219 274 G HA3 -0.177 3.773 3.960 -0.018 0.000 0.219 274 G C 0.983 175.897 174.900 0.022 0.000 1.131 274 G CA 0.352 45.514 45.100 0.104 0.000 0.775 274 G HN 0.944 nan 8.290 nan 0.000 0.547 275 H N -0.805 118.302 119.070 0.060 0.000 2.533 275 H HA 0.386 4.931 4.556 -0.018 0.000 0.271 275 H C 1.336 176.680 175.328 0.026 0.000 1.000 275 H CA -0.015 56.045 56.048 0.019 0.000 1.149 275 H CB 0.328 30.079 29.762 -0.019 0.000 1.375 275 H HN 0.229 nan 8.280 nan 0.000 0.582 276 K N 0.565 121.118 120.400 0.254 0.000 4.047 276 K HA 0.173 4.482 4.320 -0.018 0.000 0.172 276 K C 0.719 177.334 176.600 0.025 0.000 1.146 276 K CA -0.406 55.966 56.287 0.142 0.000 1.760 276 K CB 0.078 32.765 32.500 0.313 0.000 2.442 276 K HN 0.011 nan 8.250 nan 0.000 0.539 277 F N 1.258 121.396 119.950 0.313 0.000 2.771 277 F HA 0.030 4.547 4.527 -0.017 0.000 0.299 277 F C 1.866 177.870 175.800 0.340 0.000 1.177 277 F CA 0.485 58.678 58.000 0.322 0.000 1.450 277 F CB -0.165 39.057 39.000 0.370 0.000 1.114 277 F HN 0.472 nan 8.300 nan 0.000 0.587 278 G N -0.476 108.456 108.800 0.221 0.000 2.598 278 G HA2 -0.011 3.939 3.960 -0.018 0.000 0.215 278 G HA3 -0.011 3.939 3.960 -0.018 0.000 0.215 278 G C 1.196 176.141 174.900 0.075 0.000 1.131 278 G CA 0.438 45.327 45.100 -0.353 0.000 0.785 278 G HN 0.468 nan 8.290 nan 0.000 0.539 279 L N -2.468 118.824 121.223 0.115 0.000 5.044 279 L HA -0.200 4.130 4.340 -0.018 0.000 0.412 279 L C 1.459 178.380 176.870 0.083 0.000 0.971 279 L CA -0.029 54.865 54.840 0.090 0.000 1.411 279 L CB -2.217 39.871 42.059 0.049 0.000 1.884 279 L HN 0.388 nan 8.230 nan 0.000 0.631 280 A N 0.578 123.436 122.820 0.063 0.000 2.406 280 A HA 0.577 4.886 4.320 -0.018 0.000 0.243 280 A C -1.760 175.868 177.584 0.074 0.000 1.082 280 A CA -0.555 51.517 52.037 0.058 0.000 0.786 280 A CB -0.098 18.922 19.000 0.033 0.000 1.029 280 A HN 0.079 nan 8.150 nan 0.000 0.495 281 P HA 0.204 nan 4.420 nan 0.000 0.272 281 P C -0.369 176.959 177.300 0.046 0.000 1.240 281 P CA -0.300 62.805 63.100 0.008 0.000 0.791 281 P CB 0.242 31.908 31.700 -0.057 0.000 0.978 282 L N 0.658 121.863 121.223 -0.030 0.000 2.615 282 L HA 0.133 4.462 4.340 -0.018 0.000 0.284 282 L C 1.511 178.394 176.870 0.022 0.000 1.237 282 L CA 1.357 56.133 54.840 -0.106 0.000 0.905 282 L CB -1.224 40.714 42.059 -0.202 0.000 1.149 282 L HN 0.867 nan 8.230 nan 0.000 0.499 283 G N 2.237 111.185 108.800 0.246 0.000 2.237 283 G HA2 -0.172 3.777 3.960 -0.018 0.000 0.153 283 G HA3 -0.172 3.777 3.960 -0.018 0.000 0.153 283 G C -0.498 174.360 174.900 -0.069 0.000 1.039 283 G CA -0.328 44.806 45.100 0.057 0.000 0.719 283 G HN 0.755 nan 8.290 nan 0.000 0.491 284 C N 0.748 119.996 119.300 -0.088 0.000 2.599 284 C HA 0.854 5.304 4.460 -0.018 0.000 0.354 284 C C 0.635 175.260 174.990 -0.607 0.000 1.092 284 C CA 0.616 59.391 59.018 -0.405 0.000 1.280 284 C CB 0.422 27.993 27.740 -0.281 0.000 1.829 284 C HN 1.422 nan 8.230 nan 0.000 0.454 285 G N 3.348 111.749 108.800 -0.664 0.000 2.658 285 G HA2 0.830 4.779 3.960 -0.018 0.000 0.292 285 G HA3 0.830 4.779 3.960 -0.018 0.000 0.292 285 G C -1.984 172.548 174.900 -0.614 0.000 1.320 285 G CA -0.590 44.230 45.100 -0.467 0.000 0.933 285 G HN 0.722 nan 8.290 nan 0.000 0.476 286 W N -0.763 120.629 121.300 0.154 0.000 3.022 286 W HA 0.589 5.238 4.660 -0.020 0.000 0.335 286 W C -0.850 175.796 176.519 0.212 0.000 1.133 286 W CA -0.913 56.556 57.345 0.206 0.000 1.219 286 W CB 2.548 32.186 29.460 0.298 0.000 1.409 286 W HN 0.403 nan 8.180 nan 0.000 0.507 287 V N 5.472 125.626 119.914 0.399 0.000 2.638 287 V HA 0.627 4.736 4.120 -0.018 0.000 0.306 287 V C -1.265 174.935 176.094 0.176 0.000 1.052 287 V CA -0.869 61.546 62.300 0.191 0.000 0.885 287 V CB 1.212 32.977 31.823 -0.096 0.000 0.999 287 V HN 0.412 nan 8.190 nan 0.000 0.424 288 I N 6.154 126.855 120.570 0.218 0.000 2.474 288 I HA 0.497 4.656 4.170 -0.018 0.000 0.294 288 I C -0.305 175.915 176.117 0.172 0.000 1.005 288 I CA -0.608 60.883 61.300 0.319 0.000 1.113 288 I CB 1.834 40.152 38.000 0.529 0.000 1.289 288 I HN 0.603 nan 8.210 nan 0.000 0.436 289 W N 4.376 125.847 121.300 0.286 0.000 2.516 289 W HA 0.365 5.014 4.660 -0.018 0.000 0.343 289 W C 1.494 177.901 176.519 -0.187 0.000 1.094 289 W CA -0.626 56.828 57.345 0.182 0.000 1.250 289 W CB 1.651 31.203 29.460 0.154 0.000 1.308 289 W HN 0.659 nan 8.180 nan 0.000 0.588 290 R N 0.640 121.097 120.500 -0.072 0.000 2.117 290 R HA -0.212 4.117 4.340 -0.018 0.000 0.243 290 R C -0.225 175.933 176.300 -0.238 0.000 1.143 290 R CA 2.480 58.292 56.100 -0.480 0.000 0.968 290 R CB -0.014 30.223 30.300 -0.106 0.000 0.863 290 R HN 0.662 nan 8.270 nan 0.000 0.444 291 D N -3.743 116.644 120.400 -0.021 0.000 2.827 291 D HA 0.005 4.634 4.640 -0.018 0.000 0.336 291 D C -0.116 176.202 176.300 0.031 0.000 1.374 291 D CA -0.677 53.319 54.000 -0.007 0.000 0.794 291 D CB -0.025 40.761 40.800 -0.023 0.000 1.364 291 D HN -0.214 nan 8.370 nan 0.000 0.464 292 E N 0.081 120.283 120.200 0.003 0.000 2.153 292 E HA -0.140 4.200 4.350 -0.018 0.000 0.194 292 E C 1.317 177.899 176.600 -0.029 0.000 0.988 292 E CA 1.150 57.536 56.400 -0.022 0.000 0.811 292 E CB -0.049 29.635 29.700 -0.026 0.000 0.746 292 E HN 0.595 nan 8.360 nan 0.000 0.466 293 E N 0.409 120.610 120.200 0.003 0.000 2.204 293 E HA -0.087 4.252 4.350 -0.018 0.000 0.194 293 E C 1.720 178.344 176.600 0.040 0.000 0.989 293 E CA 0.753 57.162 56.400 0.015 0.000 0.824 293 E CB 0.007 29.726 29.700 0.031 0.000 0.756 293 E HN 0.163 nan 8.360 nan 0.000 0.477 294 A N 0.485 123.353 122.820 0.080 0.000 2.235 294 A HA 0.021 4.330 4.320 -0.018 0.000 0.208 294 A C 0.747 178.372 177.584 0.070 0.000 1.172 294 A CA 0.236 52.385 52.037 0.187 0.000 0.786 294 A CB 0.133 19.341 19.000 0.347 0.000 0.804 294 A HN 0.145 nan 8.150 nan 0.000 0.479 295 L N 0.571 121.684 121.223 -0.183 0.000 2.388 295 L HA 0.513 4.842 4.340 -0.018 0.000 0.267 295 L C -3.006 173.664 176.870 -0.332 0.000 0.995 295 L CA -2.439 52.086 54.840 -0.525 0.000 0.864 295 L CB 1.600 43.120 42.059 -0.898 0.000 1.216 295 L HN -0.177 nan 8.230 nan 0.000 0.430 296 P HA 0.144 nan 4.420 nan 0.000 0.266 296 P C 0.191 177.332 177.300 -0.265 0.000 1.215 296 P CA -0.146 62.867 63.100 -0.144 0.000 0.763 296 P CB 0.690 32.401 31.700 0.017 0.000 0.806 297 Q N 2.314 121.999 119.800 -0.191 0.000 2.248 297 Q HA -0.214 4.115 4.340 -0.018 0.000 0.208 297 Q C 1.263 177.122 176.000 -0.235 0.000 0.984 297 Q CA 1.724 57.403 55.803 -0.206 0.000 0.875 297 Q CB -0.215 28.445 28.738 -0.129 0.000 0.910 297 Q HN 0.514 nan 8.270 nan 0.000 0.433 298 E N 0.096 120.192 120.200 -0.172 0.000 2.171 298 E HA -0.144 4.195 4.350 -0.018 0.000 0.197 298 E C 1.901 178.306 176.600 -0.326 0.000 0.997 298 E CA 0.762 57.071 56.400 -0.151 0.000 0.810 298 E CB -0.249 29.516 29.700 0.109 0.000 0.738 298 E HN 0.347 nan 8.360 nan 0.000 0.467 299 L N -0.089 120.809 121.223 -0.542 0.000 2.313 299 L HA 0.033 4.362 4.340 -0.018 0.000 0.214 299 L C 0.353 176.923 176.870 -0.500 0.000 1.119 299 L CA -0.050 54.342 54.840 -0.747 0.000 0.809 299 L CB 0.052 41.215 42.059 -1.492 0.000 0.933 299 L HN -0.064 nan 8.230 nan 0.000 0.449 300 V N 0.619 120.285 119.914 -0.414 0.000 2.488 300 V HA 0.079 4.188 4.120 -0.018 0.000 0.277 300 V C -0.240 175.806 176.094 -0.079 0.000 1.046 300 V CA -0.139 62.076 62.300 -0.140 0.000 0.986 300 V CB 0.734 32.459 31.823 -0.164 0.000 0.989 300 V HN -0.066 nan 8.190 nan 0.000 0.475 301 F N 3.730 123.696 119.950 0.026 0.000 2.404 301 F HA 0.429 4.945 4.527 -0.018 0.000 0.354 301 F C 0.766 176.603 175.800 0.061 0.000 1.122 301 F CA -0.691 57.341 58.000 0.053 0.000 1.080 301 F CB 1.009 40.067 39.000 0.096 0.000 1.131 301 F HN 0.416 nan 8.300 nan 0.000 0.471 302 N N 3.775 122.550 118.700 0.125 0.000 2.437 302 N HA 0.249 4.979 4.740 -0.018 0.000 0.243 302 N C -0.620 174.982 175.510 0.153 0.000 1.041 302 N CA -0.128 52.989 53.050 0.112 0.000 0.940 302 N CB 1.592 40.109 38.487 0.050 0.000 1.133 302 N HN 0.394 nan 8.380 nan 0.000 0.506 303 V N -0.326 119.689 119.914 0.169 0.000 2.644 303 V HA 0.405 4.515 4.120 -0.018 0.000 0.295 303 V C 0.290 176.489 176.094 0.175 0.000 1.053 303 V CA -0.895 61.510 62.300 0.175 0.000 0.987 303 V CB 1.319 33.261 31.823 0.198 0.000 1.006 303 V HN 0.305 nan 8.190 nan 0.000 0.472 304 D N 3.055 123.553 120.400 0.164 0.000 2.350 304 D HA 0.467 5.096 4.640 -0.018 0.000 0.249 304 D C -0.426 176.026 176.300 0.253 0.000 1.119 304 D CA 0.660 54.765 54.000 0.175 0.000 0.886 304 D CB 0.990 41.851 40.800 0.102 0.000 1.195 304 D HN 0.847 nan 8.370 nan 0.000 0.437 305 Y N -1.057 119.255 120.300 0.021 0.000 2.728 305 Y HA 0.369 4.908 4.550 -0.018 0.000 0.330 305 Y C 0.230 176.131 175.900 0.002 0.000 1.234 305 Y CA -1.056 57.050 58.100 0.010 0.000 1.070 305 Y CB 0.063 38.522 38.460 -0.001 0.000 1.300 305 Y HN 0.156 nan 8.280 nan 0.000 0.467 306 L N 1.268 122.312 121.223 -0.299 0.000 2.083 306 L HA 0.037 4.367 4.340 -0.018 0.000 0.209 306 L C 2.149 178.696 176.870 -0.539 0.000 1.083 306 L CA 1.840 56.479 54.840 -0.334 0.000 0.752 306 L CB -0.577 41.390 42.059 -0.153 0.000 0.899 306 L HN 1.050 nan 8.230 nan 0.000 0.433 307 G N -1.190 107.021 108.800 -0.982 0.000 3.155 307 G HA2 0.384 4.334 3.960 -0.018 0.000 0.213 307 G HA3 0.384 4.334 3.960 -0.018 0.000 0.213 307 G C 0.787 175.315 174.900 -0.620 0.000 1.196 307 G CA 0.552 45.232 45.100 -0.701 0.000 0.846 307 G HN 0.569 nan 8.290 nan 0.000 0.516 308 G N -0.296 108.107 108.800 -0.662 0.000 2.436 308 G HA2 0.040 3.989 3.960 -0.018 0.000 0.205 308 G HA3 0.040 3.989 3.960 -0.018 0.000 0.205 308 G C -0.556 174.355 174.900 0.018 0.000 1.188 308 G CA -0.120 44.851 45.100 -0.215 0.000 1.267 308 G HN 1.122 nan 8.290 nan 0.000 0.536 309 Q N -0.419 119.551 119.800 0.283 0.000 2.340 309 Q HA 0.763 5.093 4.340 -0.018 0.000 0.276 309 Q C -1.284 174.874 176.000 0.263 0.000 1.048 309 Q CA -0.979 55.037 55.803 0.355 0.000 0.832 309 Q CB 2.471 31.312 28.738 0.172 0.000 1.373 309 Q HN 0.711 nan 8.270 nan 0.000 0.409 310 I N 1.063 121.688 120.570 0.092 0.000 2.474 310 I HA 0.579 4.739 4.170 -0.018 0.000 0.294 310 I C 0.294 176.415 176.117 0.008 0.000 1.005 310 I CA -1.046 60.237 61.300 -0.028 0.000 1.113 310 I CB 2.128 40.007 38.000 -0.203 0.000 1.289 310 I HN 0.832 nan 8.210 nan 0.000 0.436 311 G N 2.956 111.770 108.800 0.023 0.000 2.353 311 G HA2 0.561 4.510 3.960 -0.018 0.000 0.284 311 G HA3 0.561 4.510 3.960 -0.018 0.000 0.284 311 G C -0.319 174.629 174.900 0.080 0.000 1.172 311 G CA -0.190 44.944 45.100 0.058 0.000 0.854 311 G HN 0.624 nan 8.290 nan 0.000 0.485 312 T N -0.827 113.824 114.554 0.162 0.000 2.876 312 T HA 0.604 4.943 4.350 -0.018 0.000 0.289 312 T C -1.219 173.707 174.700 0.376 0.000 1.014 312 T CA -0.833 61.404 62.100 0.228 0.000 0.986 312 T CB 1.984 70.973 68.868 0.202 0.000 1.021 312 T HN 0.288 nan 8.240 nan 0.000 0.458 313 F N 2.602 122.664 119.950 0.187 0.000 2.359 313 F HA 0.762 5.278 4.527 -0.018 0.000 0.369 313 F C -0.536 175.407 175.800 0.239 0.000 1.084 313 F CA -1.800 56.306 58.000 0.175 0.000 1.096 313 F CB 0.155 39.194 39.000 0.064 0.000 1.335 313 F HN 1.077 nan 8.300 nan 0.000 0.457 314 A N 6.012 128.998 122.820 0.276 0.000 2.549 314 A HA 0.593 4.902 4.320 -0.018 0.000 0.297 314 A C 0.009 177.644 177.584 0.085 0.000 1.061 314 A CA -0.551 51.555 52.037 0.116 0.000 0.690 314 A CB 0.961 20.131 19.000 0.284 0.000 1.287 314 A HN 0.648 nan 8.150 nan 0.000 0.402 315 I N 0.743 121.319 120.570 0.010 0.000 2.480 315 I HA -0.064 4.095 4.170 -0.018 0.000 0.251 315 I C 1.080 177.244 176.117 0.078 0.000 1.124 315 I CA 0.490 61.827 61.300 0.062 0.000 1.444 315 I CB -0.007 38.034 38.000 0.069 0.000 1.098 315 I HN 0.619 nan 8.210 nan 0.000 0.428 316 N N -0.302 118.433 118.700 0.058 0.000 2.366 316 N HA 0.172 4.901 4.740 -0.018 0.000 0.277 316 N C -0.042 175.624 175.510 0.260 0.000 1.275 316 N CA 0.046 53.149 53.050 0.089 0.000 0.964 316 N CB 1.341 39.815 38.487 -0.023 0.000 1.167 316 N HN -0.033 nan 8.380 nan 0.000 0.568 317 F N -0.233 119.757 119.950 0.067 0.000 1.985 317 F HA 0.267 4.783 4.527 -0.017 0.000 0.215 317 F C 0.275 176.178 175.800 0.170 0.000 1.274 317 F CA -0.220 57.857 58.000 0.130 0.000 1.258 317 F CB -0.228 38.811 39.000 0.064 0.000 1.952 317 F HN 0.171 nan 8.300 nan 0.000 0.131 318 S N 2.467 118.250 115.700 0.138 0.000 2.549 318 S HA 0.537 4.996 4.470 -0.018 0.000 0.283 318 S C -0.757 173.878 174.600 0.057 0.000 1.320 318 S CA -0.239 57.987 58.200 0.042 0.000 1.058 318 S CB -0.075 63.178 63.200 0.089 0.000 0.882 318 S HN 0.481 nan 8.310 nan 0.000 0.498 319 R N 1.512 122.034 120.500 0.037 0.000 2.765 319 R HA 0.444 4.773 4.340 -0.018 0.000 0.277 319 R C -3.606 172.682 176.300 -0.020 0.000 1.028 319 R CA -1.792 54.297 56.100 -0.019 0.000 0.860 319 R CB 0.420 30.664 30.300 -0.093 0.000 1.270 319 R HN 0.285 nan 8.270 nan 0.000 0.484 320 P HA 0.165 nan 4.420 nan 0.000 0.277 320 P C -0.297 176.968 177.300 -0.058 0.000 1.240 320 P CA -0.397 62.655 63.100 -0.079 0.000 0.798 320 P CB 1.596 33.244 31.700 -0.085 0.000 0.979 321 A N 2.017 124.808 122.820 -0.047 0.000 2.308 321 A HA 0.243 4.552 4.320 -0.018 0.000 0.217 321 A C 2.109 179.694 177.584 0.001 0.000 1.216 321 A CA 0.917 52.973 52.037 0.032 0.000 0.864 321 A CB -1.210 17.813 19.000 0.039 0.000 0.902 321 A HN 0.596 nan 8.150 nan 0.000 0.499 322 G N 0.270 109.046 108.800 -0.040 0.000 2.469 322 G HA2 -0.307 3.642 3.960 -0.018 0.000 0.219 322 G HA3 -0.307 3.642 3.960 -0.018 0.000 0.219 322 G C 1.432 176.316 174.900 -0.027 0.000 1.150 322 G CA 1.343 46.422 45.100 -0.036 0.000 0.763 322 G HN 0.549 nan 8.290 nan 0.000 0.561 323 Q N -0.211 119.556 119.800 -0.055 0.000 2.170 323 Q HA 0.018 4.347 4.340 -0.018 0.000 0.203 323 Q C 2.763 178.757 176.000 -0.010 0.000 0.976 323 Q CA 0.996 56.768 55.803 -0.052 0.000 0.858 323 Q CB -0.410 28.270 28.738 -0.096 0.000 0.907 323 Q HN 0.361 nan 8.270 nan 0.000 0.433 324 V N 0.224 120.141 119.914 0.004 0.000 2.407 324 V HA -0.235 3.875 4.120 -0.018 0.000 0.248 324 V C 1.918 178.109 176.094 0.161 0.000 1.055 324 V CA 1.563 63.934 62.300 0.118 0.000 1.049 324 V CB -0.311 31.623 31.823 0.187 0.000 0.662 324 V HN 0.368 nan 8.190 nan 0.000 0.455 325 I N -0.182 120.458 120.570 0.117 0.000 2.406 325 I HA -0.118 4.041 4.170 -0.018 0.000 0.249 325 I C 2.537 178.765 176.117 0.185 0.000 1.122 325 I CA 1.135 62.527 61.300 0.154 0.000 1.431 325 I CB -0.389 37.665 38.000 0.091 0.000 1.087 325 I HN 0.259 nan 8.210 nan 0.000 0.424 326 A N 0.156 123.040 122.820 0.106 0.000 1.898 326 A HA -0.273 4.036 4.320 -0.018 0.000 0.216 326 A C 2.220 179.890 177.584 0.143 0.000 1.181 326 A CA 1.830 53.934 52.037 0.113 0.000 0.620 326 A CB -0.594 18.427 19.000 0.035 0.000 0.819 326 A HN 0.423 nan 8.150 nan 0.000 0.442 327 Q N -1.551 118.281 119.800 0.054 0.000 2.124 327 Q HA -0.221 4.109 4.340 -0.018 0.000 0.202 327 Q C 1.821 177.629 176.000 -0.319 0.000 0.977 327 Q CA 2.120 57.835 55.803 -0.146 0.000 0.850 327 Q CB -0.595 28.102 28.738 -0.069 0.000 0.901 327 Q HN 0.666 nan 8.270 nan 0.000 0.429 328 Y N -0.114 120.082 120.300 -0.172 0.000 2.097 328 Y HA -0.317 4.221 4.550 -0.019 0.000 0.282 328 Y C 2.077 178.030 175.900 0.088 0.000 1.152 328 Y CA 1.978 60.051 58.100 -0.045 0.000 1.136 328 Y CB -1.010 37.496 38.460 0.078 0.000 0.975 328 Y HN 0.393 nan 8.280 nan 0.000 0.498 329 Y N 1.251 121.534 120.300 -0.028 0.000 2.151 329 Y HA -0.264 4.278 4.550 -0.013 0.000 0.284 329 Y C 2.200 178.078 175.900 -0.037 0.000 1.166 329 Y CA 2.315 60.376 58.100 -0.065 0.000 1.163 329 Y CB -0.423 38.044 38.460 0.011 0.000 0.974 329 Y HN 0.165 nan 8.280 nan 0.000 0.511 330 E N -0.173 119.988 120.200 -0.065 0.000 2.077 330 E HA -0.178 4.161 4.350 -0.018 0.000 0.193 330 E C 2.145 178.862 176.600 0.195 0.000 0.989 330 E CA 1.218 57.586 56.400 -0.055 0.000 0.800 330 E CB -0.722 29.036 29.700 0.097 0.000 0.746 330 E HN 0.455 nan 8.360 nan 0.000 0.452 331 F N 1.080 121.065 119.950 0.058 0.000 2.075 331 F HA -0.112 4.405 4.527 -0.016 0.000 0.297 331 F C 2.512 178.259 175.800 -0.088 0.000 1.113 331 F CA 0.592 58.623 58.000 0.051 0.000 1.218 331 F CB -1.215 37.791 39.000 0.009 0.000 0.984 331 F HN -0.020 nan 8.300 nan 0.000 0.472 332 L N 0.127 121.294 121.223 -0.093 0.000 2.017 332 L HA -0.214 4.115 4.340 -0.018 0.000 0.208 332 L C 2.735 179.518 176.870 -0.145 0.000 1.073 332 L CA 1.771 56.496 54.840 -0.191 0.000 0.745 332 L CB -0.585 41.261 42.059 -0.355 0.000 0.894 332 L HN 0.165 nan 8.230 nan 0.000 0.432 333 R N 0.190 120.543 120.500 -0.246 0.000 2.148 333 R HA -0.102 4.228 4.340 -0.018 0.000 0.223 333 R C 1.860 178.071 176.300 -0.148 0.000 1.088 333 R CA 1.152 57.101 56.100 -0.253 0.000 0.985 333 R CB -0.191 29.816 30.300 -0.488 0.000 0.880 333 R HN 0.337 nan 8.270 nan 0.000 0.451 334 L N 0.134 121.300 121.223 -0.094 0.000 2.347 334 L HA 0.297 4.626 4.340 -0.018 0.000 0.196 334 L C 1.256 178.156 176.870 0.049 0.000 1.072 334 L CA 0.542 55.349 54.840 -0.056 0.000 0.817 334 L CB -0.493 41.453 42.059 -0.189 0.000 1.029 334 L HN 0.516 nan 8.230 nan 0.000 0.478 335 G N 0.376 109.261 108.800 0.142 0.000 2.749 335 G HA2 -0.334 3.615 3.960 -0.018 0.000 0.242 335 G HA3 -0.334 3.615 3.960 -0.018 0.000 0.242 335 G C 0.462 175.454 174.900 0.154 0.000 1.364 335 G CA 0.431 45.601 45.100 0.116 0.000 0.888 335 G HN 0.234 nan 8.290 nan 0.000 0.566 336 R N 0.192 120.785 120.500 0.154 0.000 2.081 336 R HA -0.060 4.269 4.340 -0.018 0.000 0.235 336 R C 2.669 179.076 176.300 0.179 0.000 1.131 336 R CA 1.843 58.105 56.100 0.269 0.000 0.960 336 R CB -0.330 30.120 30.300 0.250 0.000 0.856 336 R HN 0.775 nan 8.270 nan 0.000 0.436 337 E N 0.237 120.502 120.200 0.108 0.000 2.085 337 E HA -0.166 4.173 4.350 -0.018 0.000 0.194 337 E C 1.954 178.571 176.600 0.028 0.000 0.994 337 E CA 1.549 57.991 56.400 0.070 0.000 0.801 337 E CB -0.193 29.535 29.700 0.047 0.000 0.743 337 E HN 0.403 nan 8.360 nan 0.000 0.453 338 G N -0.481 108.319 108.800 -0.001 0.000 2.394 338 G HA2 -0.238 3.711 3.960 -0.018 0.000 0.215 338 G HA3 -0.238 3.711 3.960 -0.018 0.000 0.215 338 G C 1.165 175.967 174.900 -0.163 0.000 1.165 338 G CA 0.707 45.760 45.100 -0.078 0.000 0.784 338 G HN 0.288 nan 8.290 nan 0.000 0.535 339 Y N 1.502 121.612 120.300 -0.316 0.000 2.207 339 Y HA -0.128 4.412 4.550 -0.017 0.000 0.287 339 Y C 3.341 179.028 175.900 -0.355 0.000 1.156 339 Y CA 1.827 59.574 58.100 -0.588 0.000 1.182 339 Y CB -0.457 37.011 38.460 -1.653 0.000 0.979 339 Y HN 0.142 nan 8.280 nan 0.000 0.521 340 T N -0.342 114.194 114.554 -0.029 0.000 2.746 340 T HA -0.193 4.146 4.350 -0.018 0.000 0.267 340 T C 1.794 176.545 174.700 0.086 0.000 1.039 340 T CA 1.736 63.919 62.100 0.138 0.000 1.142 340 T CB -0.178 68.800 68.868 0.183 0.000 0.866 340 T HN 0.240 nan 8.240 nan 0.000 0.444 341 K N 0.405 120.817 120.400 0.020 0.000 2.097 341 K HA 0.016 4.325 4.320 -0.018 0.000 0.205 341 K C 2.282 178.875 176.600 -0.012 0.000 1.050 341 K CA 0.667 56.957 56.287 0.004 0.000 0.938 341 K CB -0.304 32.182 32.500 -0.024 0.000 0.718 341 K HN 0.109 nan 8.250 nan 0.000 0.442 342 V N 1.488 121.363 119.914 -0.065 0.000 2.307 342 V HA -0.234 3.875 4.120 -0.018 0.000 0.245 342 V C 2.256 178.361 176.094 0.017 0.000 1.045 342 V CA 1.571 63.819 62.300 -0.087 0.000 1.024 342 V CB -0.376 31.318 31.823 -0.215 0.000 0.651 342 V HN 0.326 nan 8.190 nan 0.000 0.449 343 Q N -0.042 119.816 119.800 0.098 0.000 2.079 343 Q HA -0.152 4.178 4.340 -0.018 0.000 0.200 343 Q C 2.009 178.179 176.000 0.284 0.000 0.974 343 Q CA 1.565 57.496 55.803 0.215 0.000 0.840 343 Q CB -0.784 28.166 28.738 0.354 0.000 0.898 343 Q HN 0.725 nan 8.270 nan 0.000 0.430 344 N N 0.620 119.474 118.700 0.256 0.000 2.166 344 N HA -0.114 4.615 4.740 -0.018 0.000 0.186 344 N C 1.758 177.372 175.510 0.173 0.000 1.019 344 N CA 0.886 54.085 53.050 0.249 0.000 0.856 344 N CB -0.038 38.529 38.487 0.134 0.000 0.993 344 N HN 0.253 nan 8.380 nan 0.000 0.426 345 A N 0.521 123.395 122.820 0.089 0.000 1.908 345 A HA -0.160 4.149 4.320 -0.018 0.000 0.218 345 A C 2.312 179.923 177.584 0.045 0.000 1.181 345 A CA 1.667 53.726 52.037 0.038 0.000 0.627 345 A CB -0.653 18.340 19.000 -0.012 0.000 0.818 345 A HN 0.208 nan 8.150 nan 0.000 0.445 346 S N -1.524 114.206 115.700 0.049 0.000 2.382 346 S HA -0.127 4.333 4.470 -0.018 0.000 0.228 346 S C 1.791 176.383 174.600 -0.014 0.000 1.027 346 S CA 1.406 59.619 58.200 0.022 0.000 0.991 346 S CB -0.534 62.690 63.200 0.040 0.000 0.823 346 S HN 0.650 nan 8.310 nan 0.000 0.469 347 Y N 2.230 122.552 120.300 0.038 0.000 2.224 347 Y HA -0.143 4.397 4.550 -0.018 0.000 0.289 347 Y C 2.633 178.544 175.900 0.019 0.000 1.146 347 Y CA 1.101 59.209 58.100 0.012 0.000 1.182 347 Y CB -0.535 37.923 38.460 -0.002 0.000 0.983 347 Y HN 0.322 nan 8.280 nan 0.000 0.524 348 Q N -0.753 119.145 119.800 0.164 0.000 2.084 348 Q HA -0.167 4.162 4.340 -0.018 0.000 0.202 348 Q C 2.364 178.416 176.000 0.087 0.000 0.978 348 Q CA 1.883 57.742 55.803 0.092 0.000 0.844 348 Q CB -0.439 28.323 28.738 0.040 0.000 0.898 348 Q HN 0.312 nan 8.270 nan 0.000 0.426 349 V N 1.047 120.999 119.914 0.064 0.000 2.287 349 V HA -0.318 3.791 4.120 -0.018 0.000 0.248 349 V C 2.265 178.437 176.094 0.130 0.000 1.053 349 V CA 1.977 64.320 62.300 0.072 0.000 1.027 349 V CB -1.028 30.805 31.823 0.017 0.000 0.646 349 V HN 0.431 nan 8.190 nan 0.000 0.447 350 A N -0.136 122.748 122.820 0.106 0.000 1.873 350 A HA -0.065 4.244 4.320 -0.018 0.000 0.215 350 A C 2.430 180.049 177.584 0.059 0.000 1.186 350 A CA 1.996 54.085 52.037 0.087 0.000 0.616 350 A CB -0.851 18.177 19.000 0.046 0.000 0.823 350 A HN 0.573 nan 8.150 nan 0.000 0.442 351 A N -1.472 121.394 122.820 0.078 0.000 1.940 351 A HA -0.143 4.166 4.320 -0.018 0.000 0.219 351 A C 2.152 179.747 177.584 0.018 0.000 1.176 351 A CA 1.767 53.823 52.037 0.033 0.000 0.631 351 A CB -0.811 18.223 19.000 0.056 0.000 0.814 351 A HN 0.769 nan 8.150 nan 0.000 0.446 352 Y N 0.301 120.566 120.300 -0.057 0.000 2.200 352 Y HA -0.098 4.441 4.550 -0.018 0.000 0.290 352 Y C 1.915 177.755 175.900 -0.100 0.000 1.137 352 Y CA 1.611 59.664 58.100 -0.077 0.000 1.163 352 Y CB -0.269 38.149 38.460 -0.069 0.000 0.988 352 Y HN 0.210 nan 8.280 nan 0.000 0.518 353 L N -0.421 120.696 121.223 -0.177 0.000 2.027 353 L HA -0.196 4.134 4.340 -0.018 0.000 0.206 353 L C 2.811 179.497 176.870 -0.308 0.000 1.074 353 L CA 1.116 55.792 54.840 -0.273 0.000 0.745 353 L CB -1.054 40.971 42.059 -0.056 0.000 0.898 353 L HN 0.337 nan 8.230 nan 0.000 0.433 354 A N -0.189 122.487 122.820 -0.240 0.000 1.903 354 A HA -0.312 3.998 4.320 -0.018 0.000 0.219 354 A C 2.049 179.316 177.584 -0.527 0.000 1.191 354 A CA 2.344 54.139 52.037 -0.404 0.000 0.638 354 A CB -0.684 18.076 19.000 -0.399 0.000 0.823 354 A HN 0.392 nan 8.150 nan 0.000 0.451 355 D N -0.954 119.203 120.400 -0.404 0.000 2.117 355 D HA -0.104 4.525 4.640 -0.018 0.000 0.198 355 D C 2.022 178.112 176.300 -0.350 0.000 0.982 355 D CA 1.164 54.954 54.000 -0.350 0.000 0.828 355 D CB -0.099 40.549 40.800 -0.254 0.000 0.967 355 D HN 0.425 nan 8.370 nan 0.000 0.464 356 E N 0.396 120.314 120.200 -0.471 0.000 2.072 356 E HA -0.044 4.296 4.350 -0.018 0.000 0.190 356 E C 2.514 178.911 176.600 -0.339 0.000 0.982 356 E CA 0.135 56.268 56.400 -0.446 0.000 0.803 356 E CB -0.122 29.182 29.700 -0.661 0.000 0.755 356 E HN 0.402 nan 8.360 nan 0.000 0.453 357 I N 1.327 121.665 120.570 -0.387 0.000 2.286 357 I HA -0.255 3.904 4.170 -0.018 0.000 0.248 357 I C 2.436 178.514 176.117 -0.065 0.000 1.115 357 I CA 0.961 62.011 61.300 -0.417 0.000 1.392 357 I CB -0.334 37.277 38.000 -0.647 0.000 1.065 357 I HN -0.011 nan 8.210 nan 0.000 0.418 358 A N 0.778 123.621 122.820 0.038 0.000 1.997 358 A HA -0.253 4.056 4.320 -0.018 0.000 0.221 358 A C 2.177 179.821 177.584 0.101 0.000 1.172 358 A CA 1.722 53.895 52.037 0.226 0.000 0.645 358 A CB -0.494 18.492 19.000 -0.023 0.000 0.813 358 A HN 0.404 nan 8.150 nan 0.000 0.454 359 K N -0.807 119.588 120.400 -0.008 0.000 2.459 359 K HA 0.208 4.517 4.320 -0.018 0.000 0.193 359 K C 0.841 177.441 176.600 0.000 0.000 1.030 359 K CA 0.445 56.718 56.287 -0.022 0.000 1.026 359 K CB -0.036 32.430 32.500 -0.056 0.000 0.809 359 K HN 0.503 nan 8.250 nan 0.000 0.504 360 L N -0.674 120.579 121.223 0.049 0.000 2.664 360 L HA 0.244 4.574 4.340 -0.018 0.000 0.233 360 L C 0.805 177.729 176.870 0.090 0.000 1.113 360 L CA -0.440 54.460 54.840 0.100 0.000 0.896 360 L CB 0.917 43.062 42.059 0.144 0.000 1.163 360 L HN 0.091 nan 8.230 nan 0.000 0.497 361 G N -0.195 108.501 108.800 -0.173 0.000 2.451 361 G HA2 0.307 4.257 3.960 -0.018 0.000 0.292 361 G HA3 0.307 4.257 3.960 -0.018 0.000 0.292 361 G C -3.062 171.281 174.900 -0.928 0.000 1.427 361 G CA -0.507 44.277 45.100 -0.527 0.000 0.792 361 G HN -0.338 nan 8.290 nan 0.000 0.498 362 P HA 0.331 nan 4.420 nan 0.000 0.247 362 P C -1.392 175.675 177.300 -0.389 0.000 1.756 362 P CA -0.066 62.776 63.100 -0.430 0.000 1.117 362 P CB -0.435 31.114 31.700 -0.250 0.000 1.869 363 Y N -0.185 120.107 120.300 -0.012 0.000 2.409 363 Y HA 0.424 4.963 4.550 -0.018 0.000 0.339 363 Y C 0.980 176.814 175.900 -0.112 0.000 1.033 363 Y CA -1.537 56.501 58.100 -0.103 0.000 1.094 363 Y CB 1.628 39.877 38.460 -0.351 0.000 1.210 363 Y HN 0.248 nan 8.280 nan 0.000 0.456 364 E N 2.896 123.128 120.200 0.054 0.000 2.134 364 E HA 0.376 4.715 4.350 -0.018 0.000 0.278 364 E C -1.632 174.928 176.600 -0.068 0.000 0.959 364 E CA -0.506 55.923 56.400 0.048 0.000 0.783 364 E CB 0.567 30.295 29.700 0.047 0.000 1.095 364 E HN 0.482 nan 8.360 nan 0.000 0.399 365 F N 4.498 124.525 119.950 0.129 0.000 2.410 365 F HA 0.256 4.772 4.527 -0.018 0.000 0.348 365 F C 1.152 177.008 175.800 0.093 0.000 1.106 365 F CA -0.316 57.756 58.000 0.120 0.000 1.163 365 F CB 0.836 39.875 39.000 0.066 0.000 1.129 365 F HN 0.547 nan 8.300 nan 0.000 0.516 366 I N 1.070 121.782 120.570 0.236 0.000 3.265 366 I HA 0.066 4.226 4.170 -0.018 0.000 0.282 366 I C 0.182 176.405 176.117 0.176 0.000 1.207 366 I CA 0.599 62.001 61.300 0.169 0.000 1.449 366 I CB 0.540 38.600 38.000 0.100 0.000 1.121 366 I HN 0.480 nan 8.210 nan 0.000 0.442 367 C N 0.837 120.265 119.300 0.212 0.000 2.871 367 C HA 0.396 4.845 4.460 -0.018 0.000 0.378 367 C C 0.654 175.742 174.990 0.163 0.000 1.052 367 C CA -0.263 58.839 59.018 0.140 0.000 1.250 367 C CB 0.857 28.649 27.740 0.086 0.000 1.689 367 C HN 0.460 nan 8.230 nan 0.000 0.506 368 T N 0.430 115.026 114.554 0.071 0.000 3.339 368 T HA 0.442 4.781 4.350 -0.018 0.000 0.292 368 T C 1.149 175.848 174.700 -0.001 0.000 1.012 368 T CA 0.717 62.812 62.100 -0.009 0.000 0.937 368 T CB 0.062 68.845 68.868 -0.141 0.000 1.164 368 T HN 2.390 nan 8.240 nan 0.000 0.509 369 G N 2.184 111.008 108.800 0.040 0.000 2.179 369 G HA2 -0.298 3.651 3.960 -0.018 0.000 0.257 369 G HA3 -0.298 3.651 3.960 -0.018 0.000 0.257 369 G C 0.049 175.058 174.900 0.181 0.000 1.010 369 G CA -0.191 44.974 45.100 0.109 0.000 0.736 369 G HN 0.715 nan 8.290 nan 0.000 0.513 370 R N 0.335 120.871 120.500 0.060 0.000 2.298 370 R HA 0.312 4.641 4.340 -0.018 0.000 0.310 370 R C -0.982 175.254 176.300 -0.106 0.000 1.068 370 R CA -1.346 54.744 56.100 -0.015 0.000 0.957 370 R CB 1.064 31.349 30.300 -0.025 0.000 1.003 370 R HN 0.087 nan 8.270 nan 0.000 0.454 371 P HA -0.176 nan 4.420 nan 0.000 0.222 371 P C 0.144 177.329 177.300 -0.192 0.000 1.147 371 P CA 1.214 63.897 63.100 -0.696 0.000 0.790 371 P CB 0.202 31.392 31.700 -0.851 0.000 0.780 372 D N -0.802 119.559 120.400 -0.066 0.000 2.340 372 D HA -0.050 4.579 4.640 -0.018 0.000 0.220 372 D C 1.222 177.676 176.300 0.257 0.000 1.039 372 D CA 0.398 54.457 54.000 0.098 0.000 0.866 372 D CB -0.198 40.628 40.800 0.044 0.000 0.913 372 D HN 0.252 nan 8.370 nan 0.000 0.523 373 E N -0.505 119.763 120.200 0.113 0.000 2.474 373 E HA 0.359 4.698 4.350 -0.018 0.000 0.215 373 E C 0.859 177.262 176.600 -0.329 0.000 0.867 373 E CA 0.208 56.675 56.400 0.112 0.000 1.135 373 E CB 1.578 31.311 29.700 0.056 0.000 1.147 373 E HN 0.302 nan 8.360 nan 0.000 0.534 374 G N 1.401 109.732 108.800 -0.782 0.000 2.356 374 G HA2 0.239 4.188 3.960 -0.018 0.000 0.281 374 G HA3 0.239 4.188 3.960 -0.018 0.000 0.281 374 G C -1.308 173.091 174.900 -0.834 0.000 1.246 374 G CA -0.639 43.629 45.100 -1.386 0.000 0.889 374 G HN 0.092 nan 8.290 nan 0.000 0.486 375 I N -1.346 118.862 120.570 -0.605 0.000 2.934 375 I HA 0.683 4.843 4.170 -0.018 0.000 0.315 375 I C -2.402 173.463 176.117 -0.421 0.000 0.997 375 I CA -2.603 58.409 61.300 -0.481 0.000 1.184 375 I CB 2.016 39.767 38.000 -0.415 0.000 1.400 375 I HN 0.113 nan 8.210 nan 0.000 0.549 376 P HA 0.231 nan 4.420 nan 0.000 0.252 376 P C -1.018 176.174 177.300 -0.179 0.000 1.694 376 P CA 0.188 62.964 63.100 -0.539 0.000 1.163 376 P CB -0.104 31.220 31.700 -0.628 0.000 1.934 377 A N 1.926 124.679 122.820 -0.112 0.000 2.454 377 A HA 0.668 4.977 4.320 -0.018 0.000 0.302 377 A C -0.909 176.690 177.584 0.025 0.000 1.079 377 A CA -0.654 51.354 52.037 -0.047 0.000 0.731 377 A CB 1.587 20.545 19.000 -0.070 0.000 1.299 377 A HN 0.100 nan 8.150 nan 0.000 0.413 378 V N 0.548 120.508 119.914 0.076 0.000 2.384 378 V HA 0.517 4.626 4.120 -0.018 0.000 0.287 378 V C -0.452 175.772 176.094 0.216 0.000 1.020 378 V CA -0.550 61.858 62.300 0.180 0.000 0.850 378 V CB 0.911 32.861 31.823 0.210 0.000 0.987 378 V HN 1.006 nan 8.190 nan 0.000 0.436 379 C N 7.971 127.418 119.300 0.245 0.000 2.396 379 C HA 0.932 5.382 4.460 -0.018 0.000 0.321 379 C C -0.762 174.326 174.990 0.164 0.000 1.233 379 C CA -0.718 58.371 59.018 0.117 0.000 1.440 379 C CB -0.025 27.747 27.740 0.053 0.000 2.110 379 C HN 0.879 nan 8.230 nan 0.000 0.473 380 F N 4.156 123.966 119.950 -0.233 0.000 2.686 380 F HA 0.811 5.327 4.527 -0.018 0.000 0.311 380 F C -1.102 174.483 175.800 -0.358 0.000 1.128 380 F CA -0.942 56.797 58.000 -0.434 0.000 0.946 380 F CB 1.108 39.511 39.000 -0.994 0.000 1.336 380 F HN 0.643 nan 8.300 nan 0.000 0.457 381 K N 1.679 121.979 120.400 -0.167 0.000 2.444 381 K HA 0.713 5.022 4.320 -0.018 0.000 0.252 381 K C -1.509 175.151 176.600 0.100 0.000 0.993 381 K CA -1.005 55.195 56.287 -0.146 0.000 0.847 381 K CB 2.424 34.847 32.500 -0.130 0.000 1.340 381 K HN 0.852 nan 8.250 nan 0.000 0.446 382 L N 2.130 123.420 121.223 0.113 0.000 2.490 382 L HA 0.117 4.447 4.340 -0.018 0.000 0.274 382 L C 0.387 177.292 176.870 0.058 0.000 1.201 382 L CA -0.234 54.705 54.840 0.165 0.000 0.869 382 L CB 0.217 42.315 42.059 0.064 0.000 1.123 382 L HN 0.549 nan 8.230 nan 0.000 0.484 383 K N 2.736 123.158 120.400 0.038 0.000 2.491 383 K HA -0.035 4.274 4.320 -0.018 0.000 0.279 383 K C -0.453 176.137 176.600 -0.017 0.000 1.026 383 K CA -0.270 56.017 56.287 0.001 0.000 1.070 383 K CB 0.071 32.560 32.500 -0.019 0.000 0.887 383 K HN 0.447 nan 8.250 nan 0.000 0.481 384 D N 1.791 122.182 120.400 -0.014 0.000 2.629 384 D HA -0.090 4.539 4.640 -0.018 0.000 0.228 384 D C 1.461 177.745 176.300 -0.025 0.000 1.127 384 D CA 1.624 55.612 54.000 -0.020 0.000 0.855 384 D CB 0.680 41.471 40.800 -0.014 0.000 1.180 384 D HN 0.807 nan 8.370 nan 0.000 0.484 385 G N 3.245 112.028 108.800 -0.028 0.000 3.548 385 G HA2 -0.470 3.479 3.960 -0.018 0.000 0.224 385 G HA3 -0.470 3.479 3.960 -0.018 0.000 0.224 385 G C 1.116 175.989 174.900 -0.045 0.000 1.351 385 G CA 0.610 45.691 45.100 -0.032 0.000 0.905 385 G HN 0.569 nan 8.290 nan 0.000 0.561 386 E N 1.489 121.657 120.200 -0.053 0.000 2.444 386 E HA -0.039 4.300 4.350 -0.018 0.000 0.204 386 E C 0.792 177.333 176.600 -0.097 0.000 1.049 386 E CA 0.834 57.192 56.400 -0.071 0.000 0.872 386 E CB -0.384 29.269 29.700 -0.077 0.000 0.791 386 E HN 0.572 nan 8.360 nan 0.000 0.548 387 D N -0.004 120.333 120.400 -0.106 0.000 5.634 387 D HA -0.170 4.460 4.640 -0.018 0.000 0.182 387 D C -1.611 174.585 176.300 -0.174 0.000 1.159 387 D CA 0.442 54.360 54.000 -0.136 0.000 0.915 387 D CB 0.480 41.227 40.800 -0.089 0.000 1.209 387 D HN 0.192 nan 8.370 nan 0.000 0.675 388 P HA 0.197 nan 4.420 nan 0.000 0.249 388 P C 0.914 178.069 177.300 -0.243 0.000 1.229 388 P CA 0.849 63.769 63.100 -0.299 0.000 0.788 388 P CB 0.433 31.852 31.700 -0.468 0.000 1.072 389 G N -0.529 108.129 108.800 -0.238 0.000 2.148 389 G HA2 -0.154 3.795 3.960 -0.018 0.000 0.203 389 G HA3 -0.154 3.795 3.960 -0.018 0.000 0.203 389 G C -0.260 174.689 174.900 0.081 0.000 0.993 389 G CA -0.076 44.999 45.100 -0.043 0.000 0.661 389 G HN 0.521 nan 8.290 nan 0.000 0.518 390 Y N -1.875 118.458 120.300 0.056 0.000 2.677 390 Y HA 0.752 5.291 4.550 -0.018 0.000 0.334 390 Y C 0.000 175.943 175.900 0.071 0.000 1.196 390 Y CA -0.895 57.246 58.100 0.069 0.000 1.059 390 Y CB 0.285 38.789 38.460 0.074 0.000 1.315 390 Y HN 0.686 nan 8.280 nan 0.000 0.455 391 T N -1.042 113.676 114.554 0.274 0.000 2.897 391 T HA 0.437 4.776 4.350 -0.018 0.000 0.278 391 T C 0.629 175.514 174.700 0.308 0.000 0.981 391 T CA -0.839 61.390 62.100 0.216 0.000 0.973 391 T CB 0.925 69.927 68.868 0.224 0.000 1.092 391 T HN 0.824 nan 8.240 nan 0.000 0.543 392 L N -0.105 121.178 121.223 0.099 0.000 2.291 392 L HA 0.011 4.341 4.340 -0.018 0.000 0.214 392 L C 2.283 179.090 176.870 -0.106 0.000 1.120 392 L CA 0.890 55.710 54.840 -0.033 0.000 0.799 392 L CB -0.724 41.185 42.059 -0.250 0.000 0.925 392 L HN 0.689 nan 8.230 nan 0.000 0.446 393 Y N 0.611 120.929 120.300 0.030 0.000 2.097 393 Y HA -0.290 4.249 4.550 -0.018 0.000 0.282 393 Y C 2.522 178.440 175.900 0.031 0.000 1.152 393 Y CA 1.384 59.500 58.100 0.027 0.000 1.136 393 Y CB -0.652 37.827 38.460 0.033 0.000 0.975 393 Y HN 0.220 nan 8.280 nan 0.000 0.498 394 D N -0.110 120.430 120.400 0.233 0.000 2.106 394 D HA -0.187 4.442 4.640 -0.018 0.000 0.191 394 D C 2.251 178.576 176.300 0.042 0.000 0.997 394 D CA 1.370 55.458 54.000 0.147 0.000 0.834 394 D CB -0.757 40.160 40.800 0.194 0.000 0.956 394 D HN 0.237 nan 8.370 nan 0.000 0.448 395 L N 0.775 121.982 121.223 -0.026 0.000 2.042 395 L HA -0.152 4.177 4.340 -0.018 0.000 0.210 395 L C 2.306 179.098 176.870 -0.131 0.000 1.076 395 L CA 1.737 56.455 54.840 -0.203 0.000 0.749 395 L CB -0.892 40.984 42.059 -0.305 0.000 0.893 395 L HN -0.066 nan 8.230 nan 0.000 0.432 396 S N -0.998 114.672 115.700 -0.050 0.000 2.368 396 S HA -0.265 4.195 4.470 -0.018 0.000 0.225 396 S C 2.065 176.683 174.600 0.030 0.000 1.030 396 S CA 1.484 59.681 58.200 -0.004 0.000 0.999 396 S CB -0.417 62.797 63.200 0.024 0.000 0.844 396 S HN 0.677 nan 8.310 nan 0.000 0.459 397 E N 0.143 120.369 120.200 0.043 0.000 2.051 397 E HA -0.211 4.128 4.350 -0.018 0.000 0.192 397 E C 2.230 178.828 176.600 -0.003 0.000 0.991 397 E CA 1.041 57.461 56.400 0.033 0.000 0.799 397 E CB -0.109 29.617 29.700 0.043 0.000 0.748 397 E HN 0.245 nan 8.360 nan 0.000 0.449 398 R N 0.536 121.016 120.500 -0.034 0.000 2.103 398 R HA -0.139 4.191 4.340 -0.018 0.000 0.242 398 R C 2.470 178.751 176.300 -0.032 0.000 1.142 398 R CA 1.062 57.118 56.100 -0.073 0.000 0.960 398 R CB -1.218 29.020 30.300 -0.105 0.000 0.858 398 R HN 0.349 nan 8.270 nan 0.000 0.439 399 L N 0.028 121.248 121.223 -0.005 0.000 2.093 399 L HA -0.081 4.248 4.340 -0.018 0.000 0.208 399 L C 2.589 179.565 176.870 0.177 0.000 1.085 399 L CA 1.133 56.034 54.840 0.102 0.000 0.755 399 L CB -0.274 41.824 42.059 0.064 0.000 0.904 399 L HN 0.152 nan 8.230 nan 0.000 0.435 400 R N -0.073 120.486 120.500 0.099 0.000 2.127 400 R HA -0.161 4.168 4.340 -0.018 0.000 0.238 400 R C 2.147 178.464 176.300 0.027 0.000 1.134 400 R CA 1.172 57.314 56.100 0.069 0.000 0.975 400 R CB -0.331 29.995 30.300 0.044 0.000 0.865 400 R HN 0.346 nan 8.270 nan 0.000 0.447 401 L N 0.123 121.349 121.223 0.005 0.000 2.456 401 L HA -0.096 4.233 4.340 -0.018 0.000 0.224 401 L C 1.732 178.591 176.870 -0.019 0.000 1.148 401 L CA 0.888 55.709 54.840 -0.031 0.000 0.825 401 L CB -0.020 41.989 42.059 -0.083 0.000 0.937 401 L HN 0.072 nan 8.230 nan 0.000 0.450 402 R N -0.560 119.961 120.500 0.036 0.000 2.509 402 R HA 0.238 4.567 4.340 -0.018 0.000 0.300 402 R C 1.056 177.311 176.300 -0.076 0.000 0.985 402 R CA 0.670 56.805 56.100 0.059 0.000 1.092 402 R CB 0.989 31.419 30.300 0.216 0.000 1.237 402 R HN 0.313 nan 8.270 nan 0.000 0.546 403 G N 0.733 109.470 108.800 -0.104 0.000 2.175 403 G HA2 -0.238 3.711 3.960 -0.018 0.000 0.244 403 G HA3 -0.238 3.711 3.960 -0.018 0.000 0.244 403 G C -0.366 174.340 174.900 -0.323 0.000 0.982 403 G CA -0.145 44.804 45.100 -0.252 0.000 0.641 403 G HN 0.274 nan 8.290 nan 0.000 0.527 404 W N 0.280 121.595 121.300 0.024 0.000 2.376 404 W HA 0.683 5.332 4.660 -0.017 0.000 0.322 404 W C 0.461 176.983 176.519 0.006 0.000 1.160 404 W CA -0.821 56.537 57.345 0.022 0.000 1.218 404 W CB 1.081 30.568 29.460 0.044 0.000 1.205 404 W HN 0.121 nan 8.180 nan 0.000 0.559 405 Q N 2.370 122.305 119.800 0.224 0.000 2.431 405 Q HA 0.455 4.784 4.340 -0.018 0.000 0.249 405 Q C -1.613 174.471 176.000 0.140 0.000 1.025 405 Q CA -0.362 55.528 55.803 0.146 0.000 0.835 405 Q CB 1.002 29.795 28.738 0.091 0.000 1.207 405 Q HN 0.376 nan 8.270 nan 0.000 0.490 406 V N 8.015 128.003 119.914 0.124 0.000 2.325 406 V HA 0.450 4.560 4.120 -0.018 0.000 0.280 406 V C -2.165 173.965 176.094 0.060 0.000 1.016 406 V CA -1.654 60.691 62.300 0.076 0.000 0.818 406 V CB 1.287 33.148 31.823 0.063 0.000 1.019 406 V HN 0.764 nan 8.190 nan 0.000 0.434 407 P HA 0.332 nan 4.420 nan 0.000 0.271 407 P C -0.635 176.718 177.300 0.089 0.000 1.216 407 P CA 0.058 63.252 63.100 0.156 0.000 0.776 407 P CB 1.500 33.345 31.700 0.242 0.000 0.881 408 A N 3.910 126.768 122.820 0.063 0.000 2.331 408 A HA 0.847 5.156 4.320 -0.018 0.000 0.320 408 A C -0.712 176.880 177.584 0.013 0.000 1.138 408 A CA -0.530 51.384 52.037 -0.205 0.000 0.790 408 A CB 0.495 19.222 19.000 -0.456 0.000 1.206 408 A HN 0.571 nan 8.150 nan 0.000 0.470 409 F N -0.622 119.209 119.950 -0.198 0.000 2.741 409 F HA 0.762 5.278 4.527 -0.018 0.000 0.313 409 F C -0.065 175.689 175.800 -0.078 0.000 1.153 409 F CA -0.561 57.411 58.000 -0.046 0.000 0.931 409 F CB 1.050 40.046 39.000 -0.005 0.000 1.335 409 F HN 0.537 nan 8.300 nan 0.000 0.460 410 T N 0.383 115.065 114.554 0.213 0.000 2.909 410 T HA 0.667 5.006 4.350 -0.018 0.000 0.286 410 T C -0.240 174.527 174.700 0.111 0.000 1.002 410 T CA -0.762 61.384 62.100 0.078 0.000 1.074 410 T CB 1.196 70.122 68.868 0.097 0.000 0.984 410 T HN 0.760 nan 8.240 nan 0.000 0.495 411 L N 2.020 123.243 121.223 0.001 0.000 2.464 411 L HA 0.497 4.827 4.340 -0.018 0.000 0.264 411 L C 1.549 178.383 176.870 -0.060 0.000 1.199 411 L CA -0.655 54.171 54.840 -0.023 0.000 0.818 411 L CB 0.117 42.150 42.059 -0.044 0.000 1.102 411 L HN 0.997 nan 8.230 nan 0.000 0.473 412 G N -0.171 108.551 108.800 -0.131 0.000 2.553 412 G HA2 0.462 4.411 3.960 -0.018 0.000 0.278 412 G HA3 0.462 4.411 3.960 -0.018 0.000 0.278 412 G C 0.541 175.405 174.900 -0.060 0.000 1.349 412 G CA 0.149 45.186 45.100 -0.105 0.000 1.037 412 G HN 1.018 nan 8.290 nan 0.000 0.508 413 G N -0.349 108.428 108.800 -0.038 0.000 2.565 413 G HA2 -0.307 3.642 3.960 -0.018 0.000 0.295 413 G HA3 -0.307 3.642 3.960 -0.018 0.000 0.295 413 G C 0.834 175.721 174.900 -0.022 0.000 1.165 413 G CA 0.773 45.859 45.100 -0.023 0.000 0.977 413 G HN 0.742 nan 8.290 nan 0.000 0.546 414 E N 1.265 121.448 120.200 -0.028 0.000 2.463 414 E HA 0.488 4.828 4.350 -0.018 0.000 0.193 414 E C 1.417 177.997 176.600 -0.033 0.000 1.041 414 E CA 0.450 56.834 56.400 -0.027 0.000 0.879 414 E CB 0.533 30.217 29.700 -0.028 0.000 0.997 414 E HN 0.768 nan 8.360 nan 0.000 0.478 415 A N 0.809 123.606 122.820 -0.039 0.000 2.713 415 A HA 0.111 4.421 4.320 -0.018 0.000 0.296 415 A C 1.450 179.013 177.584 -0.036 0.000 1.255 415 A CA -0.230 51.782 52.037 -0.043 0.000 0.955 415 A CB -0.055 18.913 19.000 -0.054 0.000 1.149 415 A HN 0.076 nan 8.150 nan 0.000 0.538 416 T N -0.545 113.993 114.554 -0.025 0.000 2.951 416 T HA -0.089 4.250 4.350 -0.018 0.000 0.268 416 T C 1.249 175.945 174.700 -0.005 0.000 1.073 416 T CA 1.820 63.912 62.100 -0.014 0.000 1.134 416 T CB -0.335 68.528 68.868 -0.010 0.000 0.884 416 T HN 0.452 nan 8.240 nan 0.000 0.479 417 D N 0.756 121.150 120.400 -0.011 0.000 2.269 417 D HA 0.092 4.721 4.640 -0.018 0.000 0.208 417 D C 0.623 176.911 176.300 -0.020 0.000 0.963 417 D CA 0.385 54.381 54.000 -0.007 0.000 0.864 417 D CB -0.132 40.662 40.800 -0.010 0.000 0.936 417 D HN 0.477 nan 8.370 nan 0.000 0.505 418 I N 1.332 121.878 120.570 -0.041 0.000 2.471 418 I HA 0.025 4.184 4.170 -0.018 0.000 0.286 418 I C -0.141 175.905 176.117 -0.118 0.000 1.079 418 I CA -0.331 60.923 61.300 -0.076 0.000 1.398 418 I CB 1.329 39.279 38.000 -0.083 0.000 1.403 418 I HN -0.353 nan 8.210 nan 0.000 0.530 419 V N 7.557 127.372 119.914 -0.165 0.000 2.347 419 V HA 0.314 4.423 4.120 -0.018 0.000 0.280 419 V C 0.164 176.009 176.094 -0.416 0.000 1.021 419 V CA -0.667 61.461 62.300 -0.288 0.000 0.847 419 V CB 1.355 33.005 31.823 -0.288 0.000 0.990 419 V HN 0.559 nan 8.190 nan 0.000 0.444 420 V N 2.782 122.336 119.914 -0.600 0.000 2.850 420 V HA 0.726 4.835 4.120 -0.018 0.000 0.315 420 V C -0.317 175.255 176.094 -0.870 0.000 1.064 420 V CA -0.877 60.995 62.300 -0.712 0.000 0.979 420 V CB 1.975 33.398 31.823 -0.667 0.000 1.039 420 V HN 0.834 nan 8.190 nan 0.000 0.452 421 M N 3.376 122.423 119.600 -0.921 0.000 2.336 421 M HA 0.578 5.047 4.480 -0.018 0.000 0.342 421 M C -0.494 175.451 176.300 -0.592 0.000 1.128 421 M CA -0.640 54.173 55.300 -0.811 0.000 1.016 421 M CB 1.402 33.349 32.600 -1.088 0.000 1.665 421 M HN 0.904 nan 8.290 nan 0.000 0.445 422 R N 5.134 125.486 120.500 -0.248 0.000 2.476 422 R HA 0.618 4.948 4.340 -0.018 0.000 0.305 422 R C -1.884 174.412 176.300 -0.006 0.000 0.965 422 R CA -0.458 55.612 56.100 -0.050 0.000 0.867 422 R CB 1.194 31.579 30.300 0.142 0.000 1.176 422 R HN 0.762 nan 8.270 nan 0.000 0.447 423 I N 4.932 125.510 120.570 0.013 0.000 2.362 423 I HA 0.304 4.463 4.170 -0.018 0.000 0.289 423 I C -0.065 176.011 176.117 -0.069 0.000 0.994 423 I CA -0.670 60.620 61.300 -0.016 0.000 1.158 423 I CB 1.806 39.839 38.000 0.054 0.000 1.315 423 I HN 0.393 nan 8.210 nan 0.000 0.451 424 M N 5.251 124.750 119.600 -0.168 0.000 2.144 424 M HA 0.268 4.737 4.480 -0.018 0.000 0.356 424 M C -0.876 175.341 176.300 -0.139 0.000 1.217 424 M CA -0.333 54.835 55.300 -0.220 0.000 1.087 424 M CB 1.169 33.508 32.600 -0.433 0.000 1.609 424 M HN 0.564 nan 8.290 nan 0.000 0.467 425 C N 5.498 124.806 119.300 0.013 0.000 2.203 425 C HA 0.509 4.958 4.460 -0.018 0.000 0.325 425 C C 0.758 175.846 174.990 0.163 0.000 1.156 425 C CA -0.842 58.283 59.018 0.178 0.000 1.597 425 C CB -0.814 27.064 27.740 0.231 0.000 2.148 425 C HN 0.841 nan 8.230 nan 0.000 0.472 426 R N 2.265 122.813 120.500 0.080 0.000 2.856 426 R HA 0.598 4.927 4.340 -0.018 0.000 0.258 426 R C -0.052 176.259 176.300 0.017 0.000 1.066 426 R CA -0.815 55.266 56.100 -0.032 0.000 1.045 426 R CB 0.893 31.058 30.300 -0.225 0.000 1.178 426 R HN 0.644 nan 8.270 nan 0.000 0.499 427 R N 0.044 120.514 120.500 -0.050 0.000 2.494 427 R HA 0.009 4.339 4.340 -0.018 0.000 0.291 427 R C 0.383 176.591 176.300 -0.154 0.000 0.953 427 R CA 2.143 58.173 56.100 -0.117 0.000 1.098 427 R CB -0.240 29.973 30.300 -0.146 0.000 0.911 427 R HN 0.987 nan 8.270 nan 0.000 0.407 428 G N 3.872 112.510 108.800 -0.270 0.000 2.339 428 G HA2 -0.277 3.673 3.960 -0.018 0.000 0.209 428 G HA3 -0.277 3.673 3.960 -0.018 0.000 0.209 428 G C -0.135 174.705 174.900 -0.100 0.000 1.015 428 G CA -0.033 44.910 45.100 -0.260 0.000 0.635 428 G HN 0.591 nan 8.290 nan 0.000 0.499 429 F N 4.477 124.341 119.950 -0.144 0.000 2.605 429 F HA 0.617 5.132 4.527 -0.019 0.000 0.352 429 F C 0.439 176.303 175.800 0.108 0.000 1.236 429 F CA -1.077 56.892 58.000 -0.052 0.000 1.267 429 F CB 0.053 39.048 39.000 -0.008 0.000 1.632 429 F HN 0.032 nan 8.300 nan 0.000 0.639 430 E N 2.988 123.237 120.200 0.082 0.000 2.342 430 E HA 0.044 4.383 4.350 -0.018 0.000 0.257 430 E C 1.330 177.855 176.600 -0.126 0.000 1.150 430 E CA -0.403 56.009 56.400 0.020 0.000 0.926 430 E CB 0.601 30.373 29.700 0.120 0.000 1.074 430 E HN 0.559 nan 8.360 nan 0.000 0.449 431 M N 1.312 120.823 119.600 -0.148 0.000 2.124 431 M HA -0.254 4.215 4.480 -0.018 0.000 0.253 431 M C 0.975 177.155 176.300 -0.198 0.000 1.077 431 M CA 1.875 57.054 55.300 -0.202 0.000 1.085 431 M CB -0.526 31.940 32.600 -0.223 0.000 1.320 431 M HN 0.394 nan 8.290 nan 0.000 0.404 432 D N -1.286 118.988 120.400 -0.211 0.000 2.178 432 D HA -0.121 4.509 4.640 -0.018 0.000 0.201 432 D C 1.885 178.002 176.300 -0.306 0.000 0.980 432 D CA 1.306 55.132 54.000 -0.289 0.000 0.842 432 D CB -0.341 40.211 40.800 -0.414 0.000 0.948 432 D HN 0.405 nan 8.370 nan 0.000 0.472 433 F N 1.326 121.222 119.950 -0.091 0.000 2.234 433 F HA 0.057 4.573 4.527 -0.019 0.000 0.296 433 F C 2.515 178.260 175.800 -0.093 0.000 1.089 433 F CA 0.605 58.620 58.000 0.025 0.000 1.343 433 F CB -0.699 38.348 39.000 0.078 0.000 1.040 433 F HN -0.103 nan 8.300 nan 0.000 0.498 434 A N -0.029 122.627 122.820 -0.274 0.000 1.908 434 A HA -0.197 4.113 4.320 -0.018 0.000 0.218 434 A C 2.249 179.839 177.584 0.010 0.000 1.181 434 A CA 1.758 53.678 52.037 -0.194 0.000 0.627 434 A CB -0.600 18.303 19.000 -0.161 0.000 0.818 434 A HN 0.250 nan 8.150 nan 0.000 0.445 435 E N -0.617 119.602 120.200 0.030 0.000 2.077 435 E HA -0.172 4.168 4.350 -0.018 0.000 0.193 435 E C 1.976 178.613 176.600 0.062 0.000 0.989 435 E CA 1.160 57.601 56.400 0.068 0.000 0.800 435 E CB -0.438 29.273 29.700 0.018 0.000 0.746 435 E HN 0.489 nan 8.360 nan 0.000 0.452 436 L N 1.230 122.509 121.223 0.094 0.000 2.056 436 L HA -0.108 4.221 4.340 -0.018 0.000 0.207 436 L C 2.275 179.247 176.870 0.169 0.000 1.078 436 L CA 1.346 56.304 54.840 0.198 0.000 0.749 436 L CB -0.919 41.338 42.059 0.330 0.000 0.901 436 L HN 0.143 nan 8.230 nan 0.000 0.433 437 L N -1.091 120.087 121.223 -0.074 0.000 2.013 437 L HA -0.284 4.045 4.340 -0.018 0.000 0.212 437 L C 2.585 179.347 176.870 -0.178 0.000 1.073 437 L CA 1.935 56.440 54.840 -0.559 0.000 0.753 437 L CB -0.365 41.277 42.059 -0.696 0.000 0.890 437 L HN 0.342 nan 8.230 nan 0.000 0.432 438 L N -0.263 120.914 121.223 -0.078 0.000 2.043 438 L HA -0.304 4.025 4.340 -0.018 0.000 0.212 438 L C 2.520 179.420 176.870 0.049 0.000 1.075 438 L CA 1.640 56.457 54.840 -0.039 0.000 0.752 438 L CB -0.420 41.605 42.059 -0.057 0.000 0.891 438 L HN 0.373 nan 8.230 nan 0.000 0.432 439 E N -0.304 119.936 120.200 0.066 0.000 2.072 439 E HA -0.216 4.123 4.350 -0.018 0.000 0.191 439 E C 1.755 178.427 176.600 0.120 0.000 0.985 439 E CA 1.273 57.729 56.400 0.094 0.000 0.801 439 E CB 0.040 29.802 29.700 0.102 0.000 0.750 439 E HN 0.468 nan 8.360 nan 0.000 0.452 440 D N -0.309 120.173 120.400 0.137 0.000 2.178 440 D HA -0.152 4.477 4.640 -0.018 0.000 0.202 440 D C 1.602 177.961 176.300 0.098 0.000 0.974 440 D CA 0.726 54.817 54.000 0.152 0.000 0.841 440 D CB -0.206 40.766 40.800 0.286 0.000 0.953 440 D HN 0.187 nan 8.370 nan 0.000 0.478 441 Y N 2.021 122.292 120.300 -0.049 0.000 2.089 441 Y HA -0.221 4.318 4.550 -0.018 0.000 0.282 441 Y C 2.222 178.115 175.900 -0.011 0.000 1.139 441 Y CA 1.655 59.723 58.100 -0.052 0.000 1.123 441 Y CB 0.001 38.413 38.460 -0.079 0.000 0.980 441 Y HN -0.177 nan 8.280 nan 0.000 0.493 442 K N -0.296 120.263 120.400 0.265 0.000 2.001 442 K HA -0.239 4.070 4.320 -0.018 0.000 0.214 442 K C 2.312 178.982 176.600 0.116 0.000 1.050 442 K CA 1.540 57.933 56.287 0.177 0.000 0.934 442 K CB -0.621 31.953 32.500 0.124 0.000 0.718 442 K HN 0.376 nan 8.250 nan 0.000 0.443 443 A N 0.992 123.875 122.820 0.105 0.000 1.986 443 A HA -0.196 4.113 4.320 -0.018 0.000 0.220 443 A C 2.166 179.806 177.584 0.095 0.000 1.171 443 A CA 2.058 54.156 52.037 0.102 0.000 0.640 443 A CB -0.513 18.547 19.000 0.100 0.000 0.811 443 A HN 0.223 nan 8.150 nan 0.000 0.451 444 S N -0.439 115.279 115.700 0.029 0.000 2.387 444 S HA 0.023 4.483 4.470 -0.018 0.000 0.226 444 S C 1.760 176.340 174.600 -0.032 0.000 1.026 444 S CA 1.077 59.257 58.200 -0.032 0.000 0.972 444 S CB -0.333 62.769 63.200 -0.164 0.000 0.814 444 S HN 0.536 nan 8.310 nan 0.000 0.477 445 L N 1.416 122.605 121.223 -0.056 0.000 2.093 445 L HA -0.080 4.249 4.340 -0.018 0.000 0.208 445 L C 2.570 179.485 176.870 0.075 0.000 1.085 445 L CA 1.173 55.992 54.840 -0.036 0.000 0.755 445 L CB -0.412 41.674 42.059 0.045 0.000 0.904 445 L HN 0.279 nan 8.230 nan 0.000 0.435 446 K N -0.330 120.134 120.400 0.106 0.000 2.057 446 K HA -0.255 4.054 4.320 -0.018 0.000 0.207 446 K C 2.286 178.973 176.600 0.145 0.000 1.049 446 K CA 1.582 57.937 56.287 0.115 0.000 0.931 446 K CB -0.258 32.309 32.500 0.110 0.000 0.714 446 K HN 0.112 nan 8.250 nan 0.000 0.440 447 Y N 1.391 121.743 120.300 0.087 0.000 2.165 447 Y HA -0.201 4.338 4.550 -0.017 0.000 0.286 447 Y C 1.882 177.908 175.900 0.210 0.000 1.155 447 Y CA 1.658 59.864 58.100 0.177 0.000 1.164 447 Y CB -0.042 38.482 38.460 0.107 0.000 0.978 447 Y HN 0.020 nan 8.280 nan 0.000 0.513 448 L N -1.278 120.108 121.223 0.272 0.000 2.141 448 L HA -0.204 4.125 4.340 -0.018 0.000 0.209 448 L C 2.741 179.696 176.870 0.142 0.000 1.094 448 L CA 1.470 56.437 54.840 0.211 0.000 0.763 448 L CB -0.706 41.447 42.059 0.157 0.000 0.908 448 L HN 0.178 nan 8.230 nan 0.000 0.437 449 S N -0.155 115.607 115.700 0.103 0.000 2.368 449 S HA -0.181 4.278 4.470 -0.018 0.000 0.224 449 S C 1.570 176.140 174.600 -0.050 0.000 1.029 449 S CA 1.488 59.719 58.200 0.051 0.000 0.988 449 S CB -0.176 63.055 63.200 0.052 0.000 0.838 449 S HN 0.393 nan 8.310 nan 0.000 0.462 450 D N 0.267 120.582 120.400 -0.142 0.000 2.371 450 D HA 0.067 4.696 4.640 -0.018 0.000 0.221 450 D C -0.133 175.714 176.300 -0.756 0.000 0.986 450 D CA 0.771 54.518 54.000 -0.422 0.000 0.899 450 D CB -0.102 40.388 40.800 -0.516 0.000 0.902 450 D HN 0.616 nan 8.370 nan 0.000 0.530 451 H N -1.900 117.066 119.070 -0.174 0.000 2.597 451 H HA 0.207 4.753 4.556 -0.018 0.000 0.225 451 H C -1.857 173.456 175.328 -0.026 0.000 1.422 451 H CA -1.118 54.845 56.048 -0.141 0.000 1.335 451 H CB 1.145 30.750 29.762 -0.262 0.000 1.783 451 H HN -0.081 nan 8.280 nan 0.000 0.513 452 P HA -0.212 nan 4.420 nan 0.000 0.217 452 P C 1.254 178.600 177.300 0.076 0.000 1.148 452 P CA 1.296 64.433 63.100 0.062 0.000 0.828 452 P CB 0.370 32.084 31.700 0.024 0.000 0.783 453 K N -0.526 119.918 120.400 0.074 0.000 2.160 453 K HA -0.140 4.170 4.320 -0.018 0.000 0.206 453 K C 1.966 178.616 176.600 0.085 0.000 1.047 453 K CA 1.021 57.350 56.287 0.070 0.000 0.930 453 K CB -0.763 31.777 32.500 0.067 0.000 0.720 453 K HN 0.248 nan 8.250 nan 0.000 0.450 454 L N 1.194 122.485 121.223 0.115 0.000 2.261 454 L HA -0.170 4.159 4.340 -0.018 0.000 0.216 454 L C 1.463 178.403 176.870 0.117 0.000 1.114 454 L CA 0.632 55.545 54.840 0.122 0.000 0.777 454 L CB -0.318 41.841 42.059 0.167 0.000 0.910 454 L HN 0.351 nan 8.230 nan 0.000 0.440 455 Q N -0.170 119.700 119.800 0.116 0.000 2.300 455 Q HA 0.136 4.465 4.340 -0.018 0.000 0.280 455 Q C 1.071 177.124 176.000 0.089 0.000 1.033 455 Q CA 0.863 56.736 55.803 0.117 0.000 0.903 455 Q CB 0.494 29.290 28.738 0.098 0.000 1.195 455 Q HN 0.368 nan 8.270 nan 0.000 0.386 456 G N 3.688 112.548 108.800 0.100 0.000 2.176 456 G HA2 -0.285 3.664 3.960 -0.018 0.000 0.253 456 G HA3 -0.285 3.664 3.960 -0.018 0.000 0.253 456 G C 0.600 175.530 174.900 0.050 0.000 0.979 456 G CA 0.384 45.529 45.100 0.075 0.000 0.641 456 G HN 0.702 nan 8.290 nan 0.000 0.530 457 I N 1.319 121.922 120.570 0.056 0.000 2.163 457 I HA 0.122 4.282 4.170 -0.018 0.000 0.240 457 I C 2.162 178.280 176.117 0.002 0.000 1.081 457 I CA 1.149 62.467 61.300 0.030 0.000 1.353 457 I CB -0.537 37.487 38.000 0.040 0.000 1.054 457 I HN 0.423 nan 8.210 nan 0.000 0.407 458 A N 1.616 124.450 122.820 0.023 0.000 2.440 458 A HA 0.210 4.519 4.320 -0.018 0.000 0.251 458 A C 0.462 177.937 177.584 -0.181 0.000 1.089 458 A CA -0.020 52.007 52.037 -0.017 0.000 0.779 458 A CB 0.094 19.140 19.000 0.076 0.000 1.022 458 A HN 0.551 nan 8.150 nan 0.000 0.492 459 Q N 0.820 120.425 119.800 -0.326 0.000 2.013 459 Q HA 0.195 4.524 4.340 -0.018 0.000 0.233 459 Q C -0.556 175.096 176.000 -0.580 0.000 0.834 459 Q CA -0.338 55.070 55.803 -0.659 0.000 1.040 459 Q CB 0.134 28.652 28.738 -0.367 0.000 1.248 459 Q HN 0.665 nan 8.270 nan 0.000 0.425 460 Q N 1.853 121.435 119.800 -0.363 0.000 2.307 460 Q HA 0.309 4.638 4.340 -0.018 0.000 0.262 460 Q C -0.857 175.193 176.000 0.084 0.000 0.961 460 Q CA -0.221 55.515 55.803 -0.112 0.000 0.882 460 Q CB 1.039 29.764 28.738 -0.023 0.000 1.264 460 Q HN 0.080 nan 8.270 nan 0.000 0.446 461 N N 1.755 120.567 118.700 0.186 0.000 2.492 461 N HA 0.112 4.841 4.740 -0.018 0.000 0.262 461 N C -0.739 174.931 175.510 0.267 0.000 1.202 461 N CA 0.203 53.469 53.050 0.359 0.000 0.926 461 N CB 0.769 39.433 38.487 0.294 0.000 1.078 461 N HN 0.546 nan 8.380 nan 0.000 0.454 462 S N 1.335 117.209 115.700 0.290 0.000 2.584 462 S HA 0.192 4.651 4.470 -0.018 0.000 0.273 462 S C 0.277 175.002 174.600 0.207 0.000 1.311 462 S CA -0.703 57.636 58.200 0.232 0.000 1.034 462 S CB 0.440 63.771 63.200 0.218 0.000 0.939 462 S HN 0.432 nan 8.310 nan 0.000 0.513 463 F N 3.274 123.255 119.950 0.052 0.000 2.439 463 F HA -0.108 4.409 4.527 -0.018 0.000 0.417 463 F C 1.470 177.229 175.800 -0.069 0.000 0.957 463 F CA 0.241 58.261 58.000 0.034 0.000 1.146 463 F CB 0.297 39.328 39.000 0.052 0.000 0.911 463 F HN 0.712 nan 8.300 nan 0.000 0.531 464 K N 4.371 124.370 120.400 -0.667 0.000 2.373 464 K HA 0.089 4.398 4.320 -0.018 0.000 0.200 464 K C 0.908 177.005 176.600 -0.838 0.000 1.054 464 K CA 0.132 55.883 56.287 -0.893 0.000 1.065 464 K CB -0.048 31.621 32.500 -1.385 0.000 0.886 464 K HN 0.679 nan 8.250 nan 0.000 0.546 465 H N 0.364 118.851 119.070 -0.971 0.000 2.525 465 H HA 0.109 4.654 4.556 -0.018 0.000 0.275 465 H C 0.320 175.315 175.328 -0.555 0.000 0.984 465 H CA 1.046 56.691 56.048 -0.672 0.000 1.264 465 H CB 0.999 30.431 29.762 -0.550 0.000 1.432 465 H HN 0.229 nan 8.280 nan 0.000 0.549 466 T N 0.000 114.328 114.554 -0.376 0.000 3.816 466 T HA 0.000 4.339 4.350 -0.018 0.000 0.228 466 T CA 0.000 62.026 62.100 -0.124 0.000 1.349 466 T CB 0.000 68.840 68.868 -0.046 0.000 0.612 466 T HN 0.000 nan 8.240 nan 0.000 0.658