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 3a52_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGMIIMVGDG MGPAYTSAYR YFQDNPDTEE IEQTVFDRLL VGMASTYPAR DATA SEQUENCE ESGYVTDSAA SATALATGFK SYNGAIAVDI NKRPLTTIMQ MAKARGMSTG DATA SEQUENCE VAVTAQVNHA TPAAFLTHNE SRKNYEAIAA DMLKSDADVI LGGGRKYFSE DATA SEQUENCE ALVSQFSAKG YQHITELAQL DSITQPKVLG LFAEVQLPWV IDDTDANTLS DATA SEQUENCE KLTQKSLDLL SQNEKGFVLL VEGSLIDWAG HNNDIATAMA EMQGFANAIE DATA SEQUENCE VVEQYIRQHP DTLLVVTADH NTGGLSIGAN GEYQWDTKLP KGISASPASI DATA SEQUENCE ATHAIAADDW QAGVNQQLGF DVNSTELQQL TNARMQGKST LEVALKKIID DATA SEQUENCE TRSYTGWTTS GHTGVDVQVF AMGPAADLFK GNQDNTHIAE KMMSLLPKVN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.144 176.300 -0.260 0.000 1.140 1 M CA 0.000 55.254 55.300 -0.077 0.000 0.988 1 M CB 0.000 32.570 32.600 -0.050 0.000 1.302 2 G N 1.917 110.492 108.800 -0.375 0.000 2.448 2 G HA2 0.766 4.716 3.960 -0.017 0.000 0.285 2 G HA3 0.766 4.716 3.960 -0.017 0.000 0.285 2 G C -1.044 173.435 174.900 -0.703 0.000 1.176 2 G CA -0.821 43.594 45.100 -1.142 0.000 0.852 2 G HN 0.725 nan 8.290 nan 0.000 0.530 3 M N 0.837 119.956 119.600 -0.801 0.000 2.324 3 M HA 0.390 4.859 4.480 -0.017 0.000 0.288 3 M C -1.587 174.665 176.300 -0.081 0.000 1.097 3 M CA -0.499 54.644 55.300 -0.262 0.000 0.928 3 M CB 2.656 35.171 32.600 -0.141 0.000 1.648 3 M HN 0.217 nan 8.290 nan 0.000 0.460 4 I N 3.782 124.339 120.570 -0.021 0.000 2.447 4 I HA 0.447 4.606 4.170 -0.017 0.000 0.287 4 I C -0.962 175.144 176.117 -0.017 0.000 1.023 4 I CA -0.413 60.893 61.300 0.011 0.000 1.083 4 I CB 1.809 39.807 38.000 -0.004 0.000 1.245 4 I HN 0.529 nan 8.210 nan 0.000 0.434 5 I N 7.428 127.991 120.570 -0.013 0.000 2.330 5 I HA 0.540 4.699 4.170 -0.017 0.000 0.289 5 I C -0.880 175.223 176.117 -0.024 0.000 1.001 5 I CA -0.466 60.829 61.300 -0.008 0.000 1.193 5 I CB 0.606 38.635 38.000 0.049 0.000 1.345 5 I HN 0.460 nan 8.210 nan 0.000 0.461 6 M N 7.396 127.013 119.600 0.027 0.000 2.227 6 M HA 0.490 4.959 4.480 -0.017 0.000 0.335 6 M C -1.072 175.376 176.300 0.246 0.000 1.053 6 M CA -0.867 54.504 55.300 0.119 0.000 0.973 6 M CB 1.788 34.416 32.600 0.047 0.000 1.623 6 M HN 0.234 nan 8.290 nan 0.000 0.434 7 V N 2.271 122.304 119.914 0.199 0.000 2.384 7 V HA 0.504 4.614 4.120 -0.017 0.000 0.287 7 V C 0.530 176.483 176.094 -0.235 0.000 1.020 7 V CA -0.698 61.643 62.300 0.069 0.000 0.850 7 V CB 1.598 33.416 31.823 -0.009 0.000 0.987 7 V HN 1.027 nan 8.190 nan 0.000 0.436 8 G N 2.603 111.190 108.800 -0.356 0.000 2.857 8 G HA2 0.210 4.160 3.960 -0.017 0.000 0.326 8 G HA3 0.210 4.160 3.960 -0.017 0.000 0.326 8 G C -0.120 174.462 174.900 -0.530 0.000 0.950 8 G CA -0.293 44.252 45.100 -0.925 0.000 1.400 8 G HN 0.694 nan 8.290 nan 0.000 0.473 9 D N 2.126 122.257 120.400 -0.449 0.000 2.502 9 D HA 0.226 4.856 4.640 -0.017 0.000 0.249 9 D C 1.586 177.619 176.300 -0.446 0.000 1.188 9 D CA 1.553 55.348 54.000 -0.342 0.000 0.890 9 D CB 0.456 41.193 40.800 -0.106 0.000 1.140 9 D HN 0.737 nan 8.370 nan 0.000 0.505 10 G N 4.097 112.468 108.800 -0.715 0.000 2.155 10 G HA2 -0.324 3.626 3.960 -0.017 0.000 0.257 10 G HA3 -0.324 3.626 3.960 -0.017 0.000 0.257 10 G C 0.754 175.225 174.900 -0.715 0.000 0.983 10 G CA 0.419 45.127 45.100 -0.654 0.000 0.676 10 G HN 0.590 nan 8.290 nan 0.000 0.528 11 M N 2.239 121.458 119.600 -0.635 0.000 3.596 11 M HA 0.433 4.902 4.480 -0.017 0.000 0.219 11 M C 1.233 177.401 176.300 -0.220 0.000 1.471 11 M CA 0.452 55.398 55.300 -0.590 0.000 1.644 11 M CB -0.776 31.582 32.600 -0.404 0.000 1.083 11 M HN 0.290 nan 8.290 nan 0.000 0.579 12 G N 2.498 111.262 108.800 -0.061 0.000 2.683 12 G HA2 0.139 4.088 3.960 -0.017 0.000 0.260 12 G HA3 0.139 4.088 3.960 -0.017 0.000 0.260 12 G C -2.105 172.862 174.900 0.112 0.000 1.238 12 G CA -1.029 44.115 45.100 0.073 0.000 0.934 12 G HN 0.420 nan 8.290 nan 0.000 0.534 13 P HA -0.150 nan 4.420 nan 0.000 0.216 13 P C 2.013 179.305 177.300 -0.013 0.000 1.150 13 P CA 2.184 65.297 63.100 0.021 0.000 0.843 13 P CB 0.112 31.812 31.700 -0.000 0.000 0.787 14 A N -1.899 120.896 122.820 -0.042 0.000 1.930 14 A HA -0.205 4.104 4.320 -0.017 0.000 0.217 14 A C 1.984 179.430 177.584 -0.231 0.000 1.175 14 A CA 1.324 53.248 52.037 -0.188 0.000 0.627 14 A CB -1.774 17.042 19.000 -0.307 0.000 0.815 14 A HN 0.151 nan 8.150 nan 0.000 0.443 15 Y N 1.008 121.213 120.300 -0.158 0.000 2.145 15 Y HA -0.220 4.317 4.550 -0.020 0.000 0.286 15 Y C 3.194 179.001 175.900 -0.156 0.000 1.145 15 Y CA 2.082 60.097 58.100 -0.142 0.000 1.148 15 Y CB -0.728 37.650 38.460 -0.137 0.000 0.981 15 Y HN 0.498 nan 8.280 nan 0.000 0.507 16 T N -3.646 110.862 114.554 -0.077 0.000 2.821 16 T HA -0.137 4.203 4.350 -0.017 0.000 0.267 16 T C 2.017 176.674 174.700 -0.072 0.000 1.046 16 T CA 1.386 63.341 62.100 -0.242 0.000 1.139 16 T CB -0.678 67.983 68.868 -0.344 0.000 0.871 16 T HN 0.163 nan 8.240 nan 0.000 0.454 17 S N 1.982 117.623 115.700 -0.098 0.000 2.368 17 S HA 0.135 4.594 4.470 -0.017 0.000 0.224 17 S C 2.662 177.112 174.600 -0.250 0.000 1.029 17 S CA 0.927 59.011 58.200 -0.193 0.000 0.988 17 S CB -0.847 62.280 63.200 -0.121 0.000 0.838 17 S HN 0.756 nan 8.310 nan 0.000 0.462 18 A N 0.636 123.367 122.820 -0.148 0.000 1.902 18 A HA -0.142 4.167 4.320 -0.017 0.000 0.217 18 A C 1.959 179.735 177.584 0.321 0.000 1.181 18 A CA 1.614 53.613 52.037 -0.063 0.000 0.623 18 A CB -1.007 17.821 19.000 -0.286 0.000 0.818 18 A HN 0.552 nan 8.150 nan 0.000 0.443 19 Y N 0.465 120.833 120.300 0.114 0.000 2.165 19 Y HA -0.236 4.295 4.550 -0.032 0.000 0.286 19 Y C 2.522 178.560 175.900 0.229 0.000 1.155 19 Y CA 2.124 60.357 58.100 0.221 0.000 1.164 19 Y CB -0.365 38.199 38.460 0.173 0.000 0.978 19 Y HN 0.345 nan 8.280 nan 0.000 0.513 20 R N -1.128 119.396 120.500 0.040 0.000 2.070 20 R HA -0.222 4.107 4.340 -0.017 0.000 0.233 20 R C 1.966 178.239 176.300 -0.045 0.000 1.137 20 R CA 2.150 58.180 56.100 -0.117 0.000 0.945 20 R CB -0.674 29.440 30.300 -0.310 0.000 0.845 20 R HN 0.383 nan 8.270 nan 0.000 0.430 21 Y N -0.579 119.859 120.300 0.230 0.000 2.293 21 Y HA -0.142 4.402 4.550 -0.010 0.000 0.291 21 Y C 1.957 178.010 175.900 0.255 0.000 1.137 21 Y CA 0.712 58.973 58.100 0.268 0.000 1.202 21 Y CB -0.781 37.925 38.460 0.410 0.000 0.990 21 Y HN 0.119 nan 8.280 nan 0.000 0.537 22 F N 0.849 120.983 119.950 0.306 0.000 2.186 22 F HA -0.186 4.328 4.527 -0.023 0.000 0.299 22 F C 2.024 177.804 175.800 -0.034 0.000 1.090 22 F CA 1.392 59.453 58.000 0.102 0.000 1.307 22 F CB 0.032 39.128 39.000 0.161 0.000 1.019 22 F HN -0.055 nan 8.300 nan 0.000 0.489 23 Q N 0.327 120.090 119.800 -0.061 0.000 2.432 23 Q HA -0.041 4.288 4.340 -0.017 0.000 0.205 23 Q C -0.061 175.864 176.000 -0.125 0.000 0.945 23 Q CA 0.356 56.042 55.803 -0.195 0.000 0.924 23 Q CB -0.855 27.672 28.738 -0.351 0.000 1.016 23 Q HN 0.420 nan 8.270 nan 0.000 0.503 24 D N 2.025 122.399 120.400 -0.044 0.000 2.531 24 D HA -0.109 4.520 4.640 -0.017 0.000 0.239 24 D C -0.009 176.266 176.300 -0.041 0.000 1.144 24 D CA 0.166 54.168 54.000 0.003 0.000 0.869 24 D CB 0.375 41.236 40.800 0.102 0.000 1.160 24 D HN -0.142 nan 8.370 nan 0.000 0.484 25 N N 4.423 123.105 118.700 -0.029 0.000 2.405 25 N HA 0.118 4.848 4.740 -0.017 0.000 0.260 25 N C -2.010 173.484 175.510 -0.027 0.000 1.152 25 N CA -1.855 51.172 53.050 -0.038 0.000 0.948 25 N CB 1.299 39.771 38.487 -0.026 0.000 1.111 25 N HN 0.273 nan 8.380 nan 0.000 0.485 26 P HA -0.061 nan 4.420 nan 0.000 0.226 26 P C 0.310 177.597 177.300 -0.022 0.000 1.146 26 P CA 0.958 64.039 63.100 -0.032 0.000 0.773 26 P CB 0.390 32.061 31.700 -0.049 0.000 0.772 27 D N -1.534 118.854 120.400 -0.020 0.000 2.338 27 D HA -0.040 4.589 4.640 -0.017 0.000 0.208 27 D C 0.277 176.572 176.300 -0.007 0.000 0.997 27 D CA 0.409 54.401 54.000 -0.014 0.000 0.880 27 D CB -0.043 40.747 40.800 -0.016 0.000 0.980 27 D HN 0.063 nan 8.370 nan 0.000 0.509 28 T N -1.218 113.333 114.554 -0.005 0.000 2.897 28 T HA 0.208 4.548 4.350 -0.017 0.000 0.294 28 T C 0.971 175.675 174.700 0.007 0.000 1.004 28 T CA -0.630 61.471 62.100 0.002 0.000 1.106 28 T CB 1.929 70.799 68.868 0.004 0.000 0.949 28 T HN -0.083 nan 8.240 nan 0.000 0.520 29 E N 1.547 121.753 120.200 0.009 0.000 2.017 29 E HA -0.148 4.192 4.350 -0.017 0.000 0.193 29 E C 1.051 177.664 176.600 0.022 0.000 0.997 29 E CA 1.269 57.677 56.400 0.013 0.000 0.804 29 E CB -0.160 29.547 29.700 0.012 0.000 0.757 29 E HN 0.856 nan 8.360 nan 0.000 0.448 30 E N 0.740 120.956 120.200 0.026 0.000 2.342 30 E HA 0.052 4.392 4.350 -0.017 0.000 0.257 30 E C -0.245 176.385 176.600 0.050 0.000 1.150 30 E CA -0.335 56.088 56.400 0.038 0.000 0.926 30 E CB 0.529 30.251 29.700 0.036 0.000 1.074 30 E HN 0.287 nan 8.360 nan 0.000 0.449 31 I N 2.031 122.645 120.570 0.073 0.000 2.312 31 I HA 0.083 4.242 4.170 -0.017 0.000 0.291 31 I C 0.368 176.527 176.117 0.071 0.000 1.031 31 I CA -0.627 60.730 61.300 0.095 0.000 1.293 31 I CB 0.774 38.876 38.000 0.169 0.000 1.403 31 I HN 0.439 nan 8.210 nan 0.000 0.484 32 E N 5.623 125.852 120.200 0.049 0.000 2.384 32 E HA 0.070 4.409 4.350 -0.017 0.000 0.266 32 E C -0.362 176.260 176.600 0.038 0.000 1.012 32 E CA 0.078 56.499 56.400 0.034 0.000 0.901 32 E CB 0.517 30.227 29.700 0.017 0.000 0.967 32 E HN 0.384 nan 8.360 nan 0.000 0.435 33 Q N 1.041 120.866 119.800 0.040 0.000 2.392 33 Q HA 0.182 4.511 4.340 -0.017 0.000 0.262 33 Q C 0.170 176.202 176.000 0.053 0.000 1.003 33 Q CA 0.131 55.965 55.803 0.051 0.000 0.888 33 Q CB 0.709 29.477 28.738 0.050 0.000 1.260 33 Q HN 0.686 nan 8.270 nan 0.000 0.435 34 T N -2.342 112.266 114.554 0.090 0.000 2.923 34 T HA 0.194 4.533 4.350 -0.017 0.000 0.281 34 T C 0.868 175.588 174.700 0.033 0.000 0.995 34 T CA -0.767 61.406 62.100 0.120 0.000 0.985 34 T CB 1.058 70.119 68.868 0.322 0.000 1.114 34 T HN 0.381 nan 8.240 nan 0.000 0.548 35 V N 0.367 120.214 119.914 -0.112 0.000 2.594 35 V HA -0.006 4.103 4.120 -0.017 0.000 0.253 35 V C 1.904 177.780 176.094 -0.364 0.000 1.069 35 V CA 1.622 63.749 62.300 -0.288 0.000 1.082 35 V CB -1.288 30.254 31.823 -0.468 0.000 0.680 35 V HN 0.837 nan 8.190 nan 0.000 0.469 36 F N 0.471 120.325 119.950 -0.159 0.000 2.146 36 F HA -0.084 4.450 4.527 0.011 0.000 0.298 36 F C 2.309 178.166 175.800 0.095 0.000 1.096 36 F CA 1.679 59.487 58.000 -0.319 0.000 1.275 36 F CB -0.604 38.188 39.000 -0.346 0.000 1.008 36 F HN 0.210 nan 8.300 nan 0.000 0.480 37 D N 0.257 120.822 120.400 0.275 0.000 2.123 37 D HA -0.138 4.492 4.640 -0.017 0.000 0.196 37 D C 2.223 178.627 176.300 0.173 0.000 0.992 37 D CA 1.148 55.284 54.000 0.225 0.000 0.833 37 D CB -0.439 40.450 40.800 0.148 0.000 0.954 37 D HN 0.262 nan 8.370 nan 0.000 0.455 38 R N -0.111 120.453 120.500 0.108 0.000 2.148 38 R HA 0.079 4.409 4.340 -0.017 0.000 0.227 38 R C 1.953 178.314 176.300 0.102 0.000 1.103 38 R CA 0.523 56.669 56.100 0.076 0.000 0.983 38 R CB 0.011 30.325 30.300 0.023 0.000 0.874 38 R HN 0.232 nan 8.270 nan 0.000 0.451 39 L N 0.695 122.010 121.223 0.154 0.000 2.640 39 L HA 0.157 4.486 4.340 -0.017 0.000 0.230 39 L C 0.250 177.338 176.870 0.363 0.000 1.123 39 L CA -0.550 54.416 54.840 0.211 0.000 0.900 39 L CB 0.084 42.224 42.059 0.136 0.000 1.146 39 L HN 0.102 nan 8.230 nan 0.000 0.484 40 L N 1.322 122.803 121.223 0.431 0.000 2.559 40 L HA -0.044 4.285 4.340 -0.017 0.000 0.274 40 L C 0.889 177.789 176.870 0.050 0.000 1.205 40 L CA 0.810 55.757 54.840 0.179 0.000 0.907 40 L CB 1.029 43.165 42.059 0.129 0.000 1.153 40 L HN 0.055 nan 8.230 nan 0.000 0.490 41 V N 1.904 121.793 119.914 -0.041 0.000 3.480 41 V HA 0.798 4.908 4.120 -0.017 0.000 0.263 41 V C 0.563 176.651 176.094 -0.011 0.000 1.442 41 V CA 0.644 62.953 62.300 0.015 0.000 1.053 41 V CB -0.055 31.817 31.823 0.081 0.000 0.846 41 V HN 0.972 nan 8.190 nan 0.000 0.440 42 G N -0.118 108.631 108.800 -0.084 0.000 2.500 42 G HA2 0.668 4.617 3.960 -0.017 0.000 0.299 42 G HA3 0.668 4.617 3.960 -0.017 0.000 0.299 42 G C -1.618 173.211 174.900 -0.117 0.000 1.242 42 G CA -0.686 44.378 45.100 -0.060 0.000 0.859 42 G HN 0.169 nan 8.290 nan 0.000 0.481 43 M N -0.461 119.104 119.600 -0.059 0.000 2.618 43 M HA 0.703 5.172 4.480 -0.017 0.000 0.281 43 M C -0.923 175.363 176.300 -0.024 0.000 1.267 43 M CA -0.842 54.419 55.300 -0.064 0.000 0.845 43 M CB 2.617 35.187 32.600 -0.049 0.000 1.732 43 M HN 1.071 nan 8.290 nan 0.000 0.461 44 A N 0.941 123.745 122.820 -0.028 0.000 2.515 44 A HA 0.804 5.113 4.320 -0.017 0.000 0.298 44 A C -0.630 176.932 177.584 -0.036 0.000 1.059 44 A CA -0.689 51.330 52.037 -0.029 0.000 0.698 44 A CB 1.466 20.450 19.000 -0.026 0.000 1.289 44 A HN 0.803 nan 8.150 nan 0.000 0.404 45 S N 0.507 116.170 115.700 -0.062 0.000 2.565 45 S HA 0.455 4.914 4.470 -0.017 0.000 0.274 45 S C 0.802 175.305 174.600 -0.161 0.000 1.309 45 S CA 0.352 58.526 58.200 -0.043 0.000 1.043 45 S CB 0.987 64.209 63.200 0.036 0.000 0.939 45 S HN 1.439 nan 8.310 nan 0.000 0.504 46 T N -1.914 112.597 114.554 -0.070 0.000 3.044 46 T HA 0.173 4.512 4.350 -0.017 0.000 0.260 46 T C 0.332 174.995 174.700 -0.062 0.000 1.019 46 T CA -0.547 61.508 62.100 -0.075 0.000 0.921 46 T CB -0.847 68.044 68.868 0.038 0.000 1.053 46 T HN 0.719 nan 8.240 nan 0.000 0.533 47 Y N 2.166 122.509 120.300 0.070 0.000 2.788 47 Y HA 0.462 5.002 4.550 -0.017 0.000 0.341 47 Y C -2.341 173.597 175.900 0.064 0.000 1.258 47 Y CA -2.586 55.572 58.100 0.096 0.000 1.503 47 Y CB -0.389 38.163 38.460 0.153 0.000 1.325 47 Y HN 0.002 nan 8.280 nan 0.000 0.614 48 P HA 0.324 nan 4.420 nan 0.000 0.317 48 P C -0.734 176.692 177.300 0.209 0.000 1.307 48 P CA -0.413 62.770 63.100 0.138 0.000 0.749 48 P CB 0.661 32.419 31.700 0.097 0.000 1.377 49 A N -0.136 122.770 122.820 0.143 0.000 2.466 49 A HA 0.038 4.348 4.320 -0.017 0.000 0.238 49 A C 1.870 179.518 177.584 0.105 0.000 1.074 49 A CA -0.013 52.111 52.037 0.145 0.000 0.774 49 A CB -0.610 18.473 19.000 0.137 0.000 1.015 49 A HN 0.571 nan 8.150 nan 0.000 0.498 50 R N 0.406 120.951 120.500 0.074 0.000 2.140 50 R HA -0.245 4.085 4.340 -0.017 0.000 0.250 50 R C 1.950 178.223 176.300 -0.045 0.000 1.150 50 R CA 2.419 58.514 56.100 -0.009 0.000 0.966 50 R CB -0.323 29.973 30.300 -0.006 0.000 0.869 50 R HN 0.968 nan 8.270 nan 0.000 0.445 51 E N -1.081 119.117 120.200 -0.002 0.000 2.401 51 E HA -0.098 4.242 4.350 -0.017 0.000 0.199 51 E C 1.044 177.634 176.600 -0.017 0.000 1.023 51 E CA 1.283 57.673 56.400 -0.016 0.000 0.859 51 E CB 0.093 29.794 29.700 0.001 0.000 0.780 51 E HN 0.106 nan 8.360 nan 0.000 0.523 52 S N -0.005 115.697 115.700 0.003 0.000 2.556 52 S HA 0.338 4.797 4.470 -0.017 0.000 0.216 52 S C 0.689 175.263 174.600 -0.043 0.000 0.970 52 S CA 0.182 58.388 58.200 0.009 0.000 0.912 52 S CB 0.623 63.863 63.200 0.067 0.000 0.790 52 S HN 0.677 nan 8.310 nan 0.000 0.504 53 G N 1.189 109.901 108.800 -0.145 0.000 2.527 53 G HA2 -0.263 3.687 3.960 -0.017 0.000 0.227 53 G HA3 -0.263 3.687 3.960 -0.017 0.000 0.227 53 G C -0.130 174.584 174.900 -0.309 0.000 1.291 53 G CA -0.031 44.885 45.100 -0.307 0.000 0.904 53 G HN 0.302 nan 8.290 nan 0.000 0.577 54 Y N -0.513 119.822 120.300 0.058 0.000 2.449 54 Y HA 0.473 5.013 4.550 -0.018 0.000 0.254 54 Y C 1.396 177.367 175.900 0.119 0.000 1.140 54 Y CA 0.221 58.372 58.100 0.085 0.000 1.272 54 Y CB 0.613 39.100 38.460 0.045 0.000 1.114 54 Y HN 0.361 nan 8.280 nan 0.000 0.525 55 V N 0.781 120.819 119.914 0.207 0.000 2.328 55 V HA 0.253 4.363 4.120 -0.017 0.000 0.278 55 V C 0.390 176.561 176.094 0.127 0.000 1.021 55 V CA -0.820 61.582 62.300 0.170 0.000 0.838 55 V CB 1.148 33.060 31.823 0.148 0.000 0.999 55 V HN 0.106 nan 8.190 nan 0.000 0.447 56 T N 3.643 118.271 114.554 0.123 0.000 2.849 56 T HA 0.318 4.657 4.350 -0.017 0.000 0.284 56 T C -0.225 174.511 174.700 0.059 0.000 1.004 56 T CA -0.506 61.639 62.100 0.075 0.000 1.021 56 T CB 0.888 69.793 68.868 0.061 0.000 1.013 56 T HN 0.937 nan 8.240 nan 0.000 0.527 57 D N 1.103 121.518 120.400 0.025 0.000 2.569 57 D HA 0.346 4.976 4.640 -0.017 0.000 0.266 57 D C 0.967 177.261 176.300 -0.009 0.000 1.164 57 D CA -0.635 53.384 54.000 0.032 0.000 1.071 57 D CB 0.691 41.483 40.800 -0.012 0.000 1.183 57 D HN 0.405 nan 8.370 nan 0.000 0.613 58 S N -0.676 115.084 115.700 0.100 0.000 2.402 58 S HA -0.028 4.432 4.470 -0.017 0.000 0.229 58 S C 1.869 176.526 174.600 0.094 0.000 1.021 58 S CA 1.054 59.379 58.200 0.207 0.000 0.974 58 S CB -0.432 62.958 63.200 0.317 0.000 0.800 58 S HN 0.642 nan 8.310 nan 0.000 0.484 59 A N 1.712 124.534 122.820 0.003 0.000 1.873 59 A HA 0.146 4.456 4.320 -0.017 0.000 0.215 59 A C 2.365 179.909 177.584 -0.067 0.000 1.186 59 A CA 1.627 53.630 52.037 -0.057 0.000 0.616 59 A CB -1.115 17.814 19.000 -0.119 0.000 0.823 59 A HN 0.504 nan 8.150 nan 0.000 0.442 60 A N 0.325 123.105 122.820 -0.067 0.000 1.898 60 A HA -0.080 4.229 4.320 -0.017 0.000 0.216 60 A C 2.517 180.087 177.584 -0.024 0.000 1.181 60 A CA 2.366 54.359 52.037 -0.073 0.000 0.620 60 A CB -0.983 17.989 19.000 -0.048 0.000 0.819 60 A HN 0.921 nan 8.150 nan 0.000 0.442 61 S N 0.286 116.001 115.700 0.026 0.000 2.368 61 S HA 0.046 4.505 4.470 -0.017 0.000 0.224 61 S C 2.107 176.742 174.600 0.058 0.000 1.029 61 S CA 1.248 59.481 58.200 0.054 0.000 0.988 61 S CB -0.703 62.586 63.200 0.148 0.000 0.838 61 S HN 0.864 nan 8.310 nan 0.000 0.462 62 A N 1.734 124.603 122.820 0.082 0.000 1.930 62 A HA 0.001 4.311 4.320 -0.017 0.000 0.217 62 A C 2.388 179.950 177.584 -0.036 0.000 1.175 62 A CA 1.901 54.009 52.037 0.117 0.000 0.627 62 A CB -1.575 17.534 19.000 0.181 0.000 0.815 62 A HN 0.533 nan 8.150 nan 0.000 0.443 63 T N 0.254 114.769 114.554 -0.066 0.000 2.788 63 T HA -0.034 4.305 4.350 -0.017 0.000 0.268 63 T C 2.176 176.825 174.700 -0.085 0.000 1.044 63 T CA 1.514 63.546 62.100 -0.112 0.000 1.139 63 T CB -0.362 68.443 68.868 -0.104 0.000 0.867 63 T HN 0.589 nan 8.240 nan 0.000 0.454 64 A N 0.993 123.784 122.820 -0.049 0.000 1.930 64 A HA 0.077 4.387 4.320 -0.017 0.000 0.217 64 A C 2.232 179.788 177.584 -0.047 0.000 1.175 64 A CA 1.054 53.068 52.037 -0.038 0.000 0.627 64 A CB -0.670 18.295 19.000 -0.058 0.000 0.815 64 A HN 0.484 nan 8.150 nan 0.000 0.443 65 L N -1.288 119.910 121.223 -0.042 0.000 2.217 65 L HA -0.059 4.270 4.340 -0.017 0.000 0.211 65 L C 2.761 179.550 176.870 -0.136 0.000 1.107 65 L CA 0.898 55.740 54.840 0.004 0.000 0.783 65 L CB -0.253 41.899 42.059 0.155 0.000 0.919 65 L HN 0.427 nan 8.230 nan 0.000 0.442 66 A N -0.884 121.650 122.820 -0.475 0.000 2.115 66 A HA -0.016 4.293 4.320 -0.017 0.000 0.211 66 A C 2.122 179.523 177.584 -0.305 0.000 1.169 66 A CA 1.198 52.756 52.037 -0.799 0.000 0.787 66 A CB -0.235 17.783 19.000 -1.636 0.000 0.858 66 A HN 0.421 nan 8.150 nan 0.000 0.474 67 T N -6.301 108.170 114.554 -0.139 0.000 2.954 67 T HA 0.413 4.753 4.350 -0.017 0.000 0.252 67 T C 1.342 176.113 174.700 0.119 0.000 0.983 67 T CA 1.197 63.325 62.100 0.047 0.000 0.941 67 T CB 0.212 69.157 68.868 0.129 0.000 1.141 67 T HN 1.660 nan 8.240 nan 0.000 0.500 68 G N 1.088 109.902 108.800 0.022 0.000 2.137 68 G HA2 -0.146 3.803 3.960 -0.017 0.000 0.237 68 G HA3 -0.146 3.803 3.960 -0.017 0.000 0.237 68 G C -0.257 174.500 174.900 -0.238 0.000 1.002 68 G CA -0.046 45.005 45.100 -0.082 0.000 0.702 68 G HN 0.557 nan 8.290 nan 0.000 0.515 69 F N 0.179 120.113 119.950 -0.027 0.000 2.551 69 F HA 0.615 5.132 4.527 -0.017 0.000 0.316 69 F C 0.558 176.339 175.800 -0.033 0.000 1.089 69 F CA -1.098 56.892 58.000 -0.016 0.000 0.915 69 F CB 1.605 40.597 39.000 -0.013 0.000 1.186 69 F HN -0.214 nan 8.300 nan 0.000 0.456 70 K N 1.185 121.692 120.400 0.179 0.000 2.107 70 K HA 0.674 4.984 4.320 -0.017 0.000 0.251 70 K C -0.284 176.384 176.600 0.112 0.000 1.012 70 K CA -0.257 56.090 56.287 0.102 0.000 0.920 70 K CB 1.621 34.188 32.500 0.113 0.000 1.033 70 K HN 0.661 nan 8.250 nan 0.000 0.478 71 S N -0.386 115.345 115.700 0.051 0.000 2.627 71 S HA 0.309 4.769 4.470 -0.017 0.000 0.268 71 S C -1.537 173.060 174.600 -0.006 0.000 1.130 71 S CA -0.922 57.284 58.200 0.010 0.000 0.819 71 S CB 0.097 63.216 63.200 -0.135 0.000 1.100 71 S HN 0.438 nan 8.310 nan 0.000 0.465 72 Y N 1.721 122.029 120.300 0.014 0.000 2.426 72 Y HA 0.517 5.057 4.550 -0.017 0.000 0.344 72 Y C 0.518 176.416 175.900 -0.003 0.000 1.256 72 Y CA -0.764 57.338 58.100 0.003 0.000 1.451 72 Y CB -0.082 38.372 38.460 -0.011 0.000 1.342 72 Y HN 0.480 nan 8.280 nan 0.000 0.600 73 N N 1.211 119.980 118.700 0.115 0.000 2.454 73 N HA 0.278 5.007 4.740 -0.017 0.000 0.260 73 N C 1.085 176.617 175.510 0.037 0.000 1.218 73 N CA 1.208 54.276 53.050 0.030 0.000 0.904 73 N CB 0.889 39.402 38.487 0.045 0.000 1.065 73 N HN 1.073 nan 8.380 nan 0.000 0.462 74 G N 0.062 108.819 108.800 -0.072 0.000 2.254 74 G HA2 -0.220 3.730 3.960 -0.017 0.000 0.225 74 G HA3 -0.220 3.730 3.960 -0.017 0.000 0.225 74 G C 0.258 175.041 174.900 -0.195 0.000 1.003 74 G CA 0.119 45.176 45.100 -0.071 0.000 0.622 74 G HN 0.905 nan 8.290 nan 0.000 0.507 75 A N 0.952 123.465 122.820 -0.511 0.000 2.462 75 A HA 0.573 4.883 4.320 -0.017 0.000 0.243 75 A C 0.376 177.770 177.584 -0.317 0.000 1.076 75 A CA 0.475 52.112 52.037 -0.666 0.000 0.773 75 A CB 0.135 18.420 19.000 -1.193 0.000 1.010 75 A HN 0.704 nan 8.150 nan 0.000 0.493 76 I N 2.250 122.692 120.570 -0.213 0.000 2.555 76 I HA 0.371 4.530 4.170 -0.017 0.000 0.275 76 I C 1.005 177.055 176.117 -0.112 0.000 1.082 76 I CA 0.682 61.895 61.300 -0.146 0.000 1.167 76 I CB -0.261 37.664 38.000 -0.124 0.000 1.312 76 I HN 1.156 nan 8.210 nan 0.000 0.493 77 A N 4.365 127.113 122.820 -0.119 0.000 2.872 77 A HA -0.136 4.173 4.320 -0.017 0.000 0.273 77 A C 0.253 177.860 177.584 0.039 0.000 1.442 77 A CA 1.081 53.083 52.037 -0.059 0.000 0.801 77 A CB -2.033 16.876 19.000 -0.152 0.000 1.031 77 A HN 0.997 nan 8.150 nan 0.000 0.582 78 V N -2.361 117.526 119.914 -0.045 0.000 2.962 78 V HA 0.845 4.955 4.120 -0.017 0.000 0.313 78 V C -0.028 176.025 176.094 -0.068 0.000 1.099 78 V CA -0.485 61.795 62.300 -0.033 0.000 0.971 78 V CB 2.035 33.868 31.823 0.016 0.000 1.028 78 V HN 0.776 nan 8.190 nan 0.000 0.430 79 D N 2.842 123.204 120.400 -0.063 0.000 2.478 79 D HA 0.213 4.843 4.640 -0.017 0.000 0.274 79 D C 1.429 177.801 176.300 0.120 0.000 1.234 79 D CA -0.221 53.760 54.000 -0.032 0.000 1.069 79 D CB 0.631 41.347 40.800 -0.141 0.000 1.113 79 D HN 0.818 nan 8.370 nan 0.000 0.571 80 I N -3.103 117.553 120.570 0.143 0.000 2.657 80 I HA -0.142 4.018 4.170 -0.017 0.000 0.261 80 I C 0.475 176.654 176.117 0.104 0.000 1.212 80 I CA 1.098 62.519 61.300 0.203 0.000 1.453 80 I CB -0.797 37.283 38.000 0.133 0.000 1.092 80 I HN 0.153 nan 8.210 nan 0.000 0.452 81 N N 1.233 119.969 118.700 0.059 0.000 2.235 81 N HA 0.161 4.891 4.740 -0.017 0.000 0.209 81 N C -0.331 175.191 175.510 0.020 0.000 1.122 81 N CA -0.187 52.871 53.050 0.014 0.000 0.845 81 N CB 0.268 38.751 38.487 -0.007 0.000 1.004 81 N HN 0.219 nan 8.380 nan 0.000 0.499 82 K N 0.340 120.790 120.400 0.083 0.000 3.160 82 K HA -0.180 4.130 4.320 -0.017 0.000 0.280 82 K C -0.826 175.782 176.600 0.013 0.000 1.154 82 K CA 0.557 56.897 56.287 0.088 0.000 0.822 82 K CB -0.798 31.738 32.500 0.061 0.000 1.239 82 K HN 0.203 nan 8.250 nan 0.000 0.489 83 R N 0.868 121.352 120.500 -0.026 0.000 2.308 83 R HA 0.228 4.557 4.340 -0.017 0.000 0.305 83 R C -2.303 173.936 176.300 -0.102 0.000 1.053 83 R CA -2.480 53.575 56.100 -0.075 0.000 0.957 83 R CB 0.073 30.312 30.300 -0.102 0.000 1.022 83 R HN 0.038 nan 8.270 nan 0.000 0.461 84 P HA 0.060 nan 4.420 nan 0.000 0.271 84 P C -0.478 176.717 177.300 -0.175 0.000 1.220 84 P CA -0.174 62.827 63.100 -0.166 0.000 0.768 84 P CB 0.757 32.236 31.700 -0.368 0.000 0.848 85 L N 3.315 124.509 121.223 -0.048 0.000 2.344 85 L HA 0.365 4.694 4.340 -0.017 0.000 0.272 85 L C 1.032 177.960 176.870 0.098 0.000 1.035 85 L CA -0.206 54.593 54.840 -0.069 0.000 0.807 85 L CB 0.730 42.724 42.059 -0.107 0.000 1.237 85 L HN 0.305 nan 8.230 nan 0.000 0.442 86 T N 1.238 115.835 114.554 0.071 0.000 2.761 86 T HA 0.316 4.656 4.350 -0.017 0.000 0.296 86 T C 0.649 175.418 174.700 0.114 0.000 0.934 86 T CA -0.382 61.792 62.100 0.122 0.000 1.091 86 T CB 0.487 69.402 68.868 0.079 0.000 0.896 86 T HN 0.744 nan 8.240 nan 0.000 0.515 87 T N 0.966 115.582 114.554 0.103 0.000 2.849 87 T HA 0.359 4.699 4.350 -0.017 0.000 0.284 87 T C 1.533 176.256 174.700 0.039 0.000 1.004 87 T CA -0.943 61.158 62.100 0.002 0.000 1.021 87 T CB 0.598 69.423 68.868 -0.071 0.000 1.013 87 T HN 0.518 nan 8.240 nan 0.000 0.527 88 I N 0.587 121.169 120.570 0.020 0.000 2.454 88 I HA -0.154 4.005 4.170 -0.017 0.000 0.254 88 I C 1.961 178.146 176.117 0.113 0.000 1.156 88 I CA 1.208 62.555 61.300 0.078 0.000 1.433 88 I CB -0.107 37.957 38.000 0.106 0.000 1.082 88 I HN 0.590 nan 8.210 nan 0.000 0.432 89 M N -0.059 119.624 119.600 0.139 0.000 2.132 89 M HA -0.216 4.253 4.480 -0.017 0.000 0.263 89 M C 2.175 178.546 176.300 0.117 0.000 1.065 89 M CA 1.757 57.149 55.300 0.153 0.000 1.122 89 M CB -1.302 31.408 32.600 0.184 0.000 1.365 89 M HN 0.364 nan 8.290 nan 0.000 0.411 90 Q N -0.334 119.529 119.800 0.106 0.000 2.084 90 Q HA -0.103 4.227 4.340 -0.017 0.000 0.202 90 Q C 2.139 178.190 176.000 0.084 0.000 0.978 90 Q CA 1.346 57.209 55.803 0.100 0.000 0.844 90 Q CB -0.238 28.568 28.738 0.113 0.000 0.898 90 Q HN 0.511 nan 8.270 nan 0.000 0.426 91 M N 0.143 119.792 119.600 0.081 0.000 2.108 91 M HA -0.190 4.279 4.480 -0.017 0.000 0.261 91 M C 2.376 178.716 176.300 0.067 0.000 1.066 91 M CA 1.476 56.817 55.300 0.069 0.000 1.107 91 M CB -0.378 32.261 32.600 0.066 0.000 1.356 91 M HN 0.270 nan 8.290 nan 0.000 0.406 92 A N 0.344 123.211 122.820 0.078 0.000 1.858 92 A HA -0.159 4.151 4.320 -0.017 0.000 0.216 92 A C 2.192 179.821 177.584 0.075 0.000 1.190 92 A CA 1.481 53.564 52.037 0.077 0.000 0.617 92 A CB -0.467 18.590 19.000 0.096 0.000 0.827 92 A HN 0.242 nan 8.150 nan 0.000 0.443 93 K N -0.118 120.331 120.400 0.082 0.000 2.032 93 K HA -0.117 4.192 4.320 -0.017 0.000 0.209 93 K C 2.215 178.851 176.600 0.060 0.000 1.048 93 K CA 1.472 57.804 56.287 0.074 0.000 0.927 93 K CB -0.945 31.604 32.500 0.080 0.000 0.712 93 K HN 0.456 nan 8.250 nan 0.000 0.441 94 A N 1.184 124.039 122.820 0.058 0.000 2.076 94 A HA -0.168 4.142 4.320 -0.017 0.000 0.220 94 A C 1.754 179.363 177.584 0.042 0.000 1.160 94 A CA 1.342 53.407 52.037 0.047 0.000 0.653 94 A CB -0.304 18.723 19.000 0.045 0.000 0.801 94 A HN 0.289 nan 8.150 nan 0.000 0.455 95 R N -1.512 119.016 120.500 0.046 0.000 2.466 95 R HA 0.275 4.605 4.340 -0.017 0.000 0.279 95 R C 1.088 177.414 176.300 0.044 0.000 0.976 95 R CA 0.406 56.531 56.100 0.041 0.000 1.081 95 R CB -0.009 30.315 30.300 0.040 0.000 1.215 95 R HN 0.582 nan 8.270 nan 0.000 0.546 96 G N 1.599 110.427 108.800 0.047 0.000 2.179 96 G HA2 -0.326 3.623 3.960 -0.017 0.000 0.257 96 G HA3 -0.326 3.623 3.960 -0.017 0.000 0.257 96 G C 0.163 175.098 174.900 0.060 0.000 1.010 96 G CA 0.431 45.560 45.100 0.049 0.000 0.736 96 G HN 0.222 nan 8.290 nan 0.000 0.513 97 M N 0.564 120.206 119.600 0.070 0.000 2.359 97 M HA 0.500 4.970 4.480 -0.017 0.000 0.322 97 M C 0.797 177.163 176.300 0.109 0.000 1.166 97 M CA -0.404 54.951 55.300 0.093 0.000 1.067 97 M CB 1.428 34.080 32.600 0.085 0.000 1.523 97 M HN 0.084 nan 8.290 nan 0.000 0.467 98 S N 0.455 116.243 115.700 0.146 0.000 2.617 98 S HA 0.605 5.065 4.470 -0.017 0.000 0.269 98 S C -0.065 174.632 174.600 0.162 0.000 1.292 98 S CA -0.814 57.462 58.200 0.127 0.000 1.010 98 S CB 0.992 64.251 63.200 0.098 0.000 0.944 98 S HN 0.770 nan 8.310 nan 0.000 0.536 99 T N -1.657 112.969 114.554 0.119 0.000 2.864 99 T HA 0.884 5.223 4.350 -0.017 0.000 0.299 99 T C -0.317 174.437 174.700 0.090 0.000 1.166 99 T CA -0.694 61.484 62.100 0.130 0.000 1.007 99 T CB 1.855 70.805 68.868 0.136 0.000 1.219 99 T HN 0.963 nan 8.240 nan 0.000 0.506 100 G N -0.361 108.488 108.800 0.083 0.000 2.466 100 G HA2 0.631 4.580 3.960 -0.017 0.000 0.291 100 G HA3 0.631 4.580 3.960 -0.017 0.000 0.291 100 G C -1.372 173.540 174.900 0.021 0.000 1.460 100 G CA -0.147 44.983 45.100 0.049 0.000 0.791 100 G HN 1.849 nan 8.290 nan 0.000 0.505 101 V N -2.941 116.981 119.914 0.013 0.000 2.888 101 V HA 0.978 5.087 4.120 -0.017 0.000 0.309 101 V C -0.271 175.813 176.094 -0.016 0.000 1.114 101 V CA -0.565 61.720 62.300 -0.025 0.000 0.940 101 V CB 1.439 33.255 31.823 -0.011 0.000 1.021 101 V HN 2.395 nan 8.190 nan 0.000 0.426 102 A N 4.164 126.961 122.820 -0.038 0.000 2.411 102 A HA 0.934 5.243 4.320 -0.017 0.000 0.285 102 A C -0.525 177.040 177.584 -0.033 0.000 1.129 102 A CA -0.043 51.978 52.037 -0.027 0.000 0.736 102 A CB 1.389 20.361 19.000 -0.046 0.000 1.186 102 A HN 2.397 nan 8.150 nan 0.000 0.445 103 V N -0.013 119.885 119.914 -0.027 0.000 3.141 103 V HA 0.848 4.957 4.120 -0.017 0.000 0.312 103 V C 0.563 176.605 176.094 -0.086 0.000 1.157 103 V CA 0.113 62.382 62.300 -0.050 0.000 1.041 103 V CB 1.427 33.230 31.823 -0.034 0.000 1.071 103 V HN 1.103 nan 8.190 nan 0.000 0.441 104 T N -1.916 112.546 114.554 -0.153 0.000 3.022 104 T HA 0.615 4.954 4.350 -0.017 0.000 0.250 104 T C 0.725 175.204 174.700 -0.367 0.000 1.060 104 T CA 0.621 62.580 62.100 -0.235 0.000 1.013 104 T CB 0.175 68.887 68.868 -0.260 0.000 0.982 104 T HN 1.494 nan 8.240 nan 0.000 0.508 105 A N 2.179 124.788 122.820 -0.351 0.000 2.378 105 A HA 0.638 4.948 4.320 -0.017 0.000 0.293 105 A C 0.330 177.813 177.584 -0.167 0.000 1.250 105 A CA -0.933 50.834 52.037 -0.451 0.000 0.915 105 A CB 0.418 19.125 19.000 -0.488 0.000 1.402 105 A HN 0.475 nan 8.150 nan 0.000 0.502 106 Q N 0.259 120.033 119.800 -0.043 0.000 2.364 106 Q HA 0.137 4.467 4.340 -0.017 0.000 0.267 106 Q C 1.010 177.099 176.000 0.149 0.000 0.999 106 Q CA 0.387 56.261 55.803 0.119 0.000 0.886 106 Q CB 0.329 29.219 28.738 0.254 0.000 1.243 106 Q HN 1.098 nan 8.270 nan 0.000 0.415 107 V N -0.150 119.852 119.914 0.146 0.000 2.828 107 V HA -0.242 3.868 4.120 -0.017 0.000 0.260 107 V C 1.124 177.340 176.094 0.203 0.000 1.101 107 V CA 1.880 64.264 62.300 0.141 0.000 1.123 107 V CB -1.022 30.852 31.823 0.086 0.000 0.704 107 V HN 0.853 nan 8.190 nan 0.000 0.493 108 N N -0.803 118.042 118.700 0.242 0.000 2.279 108 N HA 0.026 4.755 4.740 -0.017 0.000 0.226 108 N C 0.495 176.135 175.510 0.216 0.000 1.126 108 N CA -0.270 52.894 53.050 0.190 0.000 0.846 108 N CB -0.743 37.819 38.487 0.126 0.000 1.050 108 N HN 0.761 nan 8.380 nan 0.000 0.502 109 H N 0.114 119.279 119.070 0.159 0.000 2.660 109 H HA 0.259 4.804 4.556 -0.018 0.000 0.374 109 H C 1.133 176.539 175.328 0.130 0.000 1.291 109 H CA 0.323 56.498 56.048 0.212 0.000 1.437 109 H CB 1.680 31.584 29.762 0.237 0.000 1.509 109 H HN 0.141 nan 8.280 nan 0.000 0.614 110 A N 2.237 124.881 122.820 -0.292 0.000 1.870 110 A HA -0.281 4.028 4.320 -0.017 0.000 0.219 110 A C 2.395 180.000 177.584 0.036 0.000 1.224 110 A CA 2.866 54.809 52.037 -0.158 0.000 0.650 110 A CB -1.382 17.491 19.000 -0.211 0.000 0.836 110 A HN 0.860 nan 8.150 nan 0.000 0.454 111 T N 0.649 115.282 114.554 0.132 0.000 2.580 111 T HA -0.116 4.224 4.350 -0.017 0.000 0.265 111 T C -0.077 174.781 174.700 0.262 0.000 1.063 111 T CA 2.035 64.263 62.100 0.212 0.000 1.170 111 T CB -1.418 67.558 68.868 0.180 0.000 0.863 111 T HN 0.561 nan 8.240 nan 0.000 0.418 112 P HA -0.034 nan 4.420 nan 0.000 0.218 112 P C 1.385 178.800 177.300 0.192 0.000 1.148 112 P CA 1.477 64.661 63.100 0.140 0.000 0.822 112 P CB -0.204 31.552 31.700 0.094 0.000 0.784 113 A N 0.909 123.812 122.820 0.138 0.000 1.933 113 A HA -0.054 4.256 4.320 -0.017 0.000 0.218 113 A C 2.482 180.089 177.584 0.038 0.000 1.175 113 A CA 2.076 54.153 52.037 0.067 0.000 0.628 113 A CB -1.524 17.473 19.000 -0.005 0.000 0.814 113 A HN 0.246 nan 8.150 nan 0.000 0.444 114 A N -2.002 120.862 122.820 0.073 0.000 2.121 114 A HA 0.156 4.466 4.320 -0.017 0.000 0.218 114 A C 1.700 179.226 177.584 -0.097 0.000 1.154 114 A CA 1.091 53.107 52.037 -0.034 0.000 0.679 114 A CB -0.583 18.392 19.000 -0.041 0.000 0.795 114 A HN 0.460 nan 8.150 nan 0.000 0.458 115 F N -1.169 118.755 119.950 -0.043 0.000 2.530 115 F HA 0.249 4.766 4.527 -0.016 0.000 0.292 115 F C 1.684 177.461 175.800 -0.039 0.000 1.109 115 F CA 0.749 58.736 58.000 -0.021 0.000 1.450 115 F CB 0.186 39.198 39.000 0.020 0.000 1.114 115 F HN 0.071 nan 8.300 nan 0.000 0.560 116 L N -1.236 120.060 121.223 0.122 0.000 2.701 116 L HA 0.230 4.559 4.340 -0.017 0.000 0.238 116 L C 0.694 177.534 176.870 -0.050 0.000 1.106 116 L CA 0.229 55.107 54.840 0.065 0.000 0.898 116 L CB 0.093 42.230 42.059 0.130 0.000 1.188 116 L HN 0.058 nan 8.230 nan 0.000 0.508 117 T N -3.322 111.135 114.554 -0.163 0.000 2.804 117 T HA 0.555 4.894 4.350 -0.017 0.000 0.290 117 T C -1.033 173.372 174.700 -0.493 0.000 1.099 117 T CA -0.616 61.352 62.100 -0.219 0.000 1.011 117 T CB 2.159 70.993 68.868 -0.056 0.000 1.291 117 T HN 0.018 nan 8.240 nan 0.000 0.523 118 H N 0.339 119.399 119.070 -0.017 0.000 2.759 118 H HA 0.774 5.320 4.556 -0.017 0.000 0.354 118 H C -0.510 174.794 175.328 -0.041 0.000 1.074 118 H CA -0.639 55.388 56.048 -0.037 0.000 1.226 118 H CB 1.533 31.273 29.762 -0.035 0.000 1.648 118 H HN 0.683 nan 8.280 nan 0.000 0.529 119 N N 1.596 120.323 118.700 0.046 0.000 2.516 119 N HA -0.014 4.715 4.740 -0.017 0.000 0.268 119 N C 0.146 175.658 175.510 0.003 0.000 1.096 119 N CA -0.478 52.577 53.050 0.008 0.000 0.954 119 N CB 1.785 40.249 38.487 -0.039 0.000 1.676 119 N HN 0.843 nan 8.380 nan 0.000 0.490 120 E N 0.508 120.730 120.200 0.037 0.000 2.409 120 E HA 0.059 4.398 4.350 -0.017 0.000 0.198 120 E C 0.015 176.686 176.600 0.120 0.000 1.024 120 E CA 0.635 57.105 56.400 0.116 0.000 0.861 120 E CB 0.202 29.968 29.700 0.110 0.000 0.788 120 E HN 0.242 nan 8.360 nan 0.000 0.521 121 S N -0.704 115.002 115.700 0.011 0.000 2.566 121 S HA 0.348 4.807 4.470 -0.017 0.000 0.273 121 S C 0.198 174.715 174.600 -0.137 0.000 1.157 121 S CA -0.879 57.304 58.200 -0.029 0.000 0.938 121 S CB 0.999 64.189 63.200 -0.016 0.000 1.087 121 S HN 0.318 nan 8.310 nan 0.000 0.474 122 R N 3.371 123.761 120.500 -0.183 0.000 2.237 122 R HA 0.120 4.449 4.340 -0.017 0.000 0.219 122 R C 1.160 177.147 176.300 -0.523 0.000 1.080 122 R CA 1.222 57.135 56.100 -0.312 0.000 0.995 122 R CB -0.338 29.798 30.300 -0.274 0.000 0.875 122 R HN 0.486 nan 8.270 nan 0.000 0.462 123 K N 0.759 120.944 120.400 -0.358 0.000 2.439 123 K HA -0.019 4.291 4.320 -0.017 0.000 0.197 123 K C -0.033 176.359 176.600 -0.346 0.000 1.041 123 K CA 0.925 57.000 56.287 -0.353 0.000 0.970 123 K CB -0.084 32.345 32.500 -0.118 0.000 0.773 123 K HN 0.414 nan 8.250 nan 0.000 0.479 124 N N 1.032 119.543 118.700 -0.314 0.000 3.303 124 N HA 0.040 4.769 4.740 -0.017 0.000 0.304 124 N C -0.086 175.308 175.510 -0.194 0.000 1.302 124 N CA -0.354 52.592 53.050 -0.174 0.000 1.213 124 N CB 0.182 38.604 38.487 -0.108 0.000 1.481 124 N HN 0.090 nan 8.380 nan 0.000 0.546 125 Y N 1.024 121.262 120.300 -0.102 0.000 2.053 125 Y HA -0.265 4.275 4.550 -0.018 0.000 0.277 125 Y C 2.128 177.931 175.900 -0.162 0.000 1.159 125 Y CA 1.403 59.378 58.100 -0.208 0.000 1.125 125 Y CB -0.083 38.169 38.460 -0.348 0.000 0.969 125 Y HN 0.291 nan 8.280 nan 0.000 0.492 126 E N -0.329 119.934 120.200 0.104 0.000 2.110 126 E HA -0.163 4.176 4.350 -0.017 0.000 0.193 126 E C 2.339 178.904 176.600 -0.057 0.000 0.988 126 E CA 1.220 57.624 56.400 0.007 0.000 0.804 126 E CB -0.561 29.163 29.700 0.039 0.000 0.745 126 E HN 0.434 nan 8.360 nan 0.000 0.458 127 A N 0.391 123.190 122.820 -0.036 0.000 1.930 127 A HA -0.123 4.187 4.320 -0.017 0.000 0.217 127 A C 2.225 179.779 177.584 -0.051 0.000 1.175 127 A CA 1.042 53.054 52.037 -0.041 0.000 0.627 127 A CB -0.539 18.442 19.000 -0.032 0.000 0.815 127 A HN 0.198 nan 8.150 nan 0.000 0.443 128 I N -0.357 120.172 120.570 -0.070 0.000 2.252 128 I HA -0.254 3.905 4.170 -0.017 0.000 0.245 128 I C 3.002 179.092 176.117 -0.046 0.000 1.102 128 I CA 0.954 62.218 61.300 -0.060 0.000 1.385 128 I CB -0.398 37.545 38.000 -0.095 0.000 1.064 128 I HN 0.363 nan 8.210 nan 0.000 0.414 129 A N 0.957 123.697 122.820 -0.133 0.000 1.865 129 A HA -0.233 4.076 4.320 -0.017 0.000 0.217 129 A C 2.549 180.077 177.584 -0.094 0.000 1.191 129 A CA 2.143 54.002 52.037 -0.297 0.000 0.623 129 A CB -0.955 17.491 19.000 -0.922 0.000 0.826 129 A HN 0.441 nan 8.150 nan 0.000 0.444 130 A N -0.524 122.243 122.820 -0.090 0.000 1.933 130 A HA -0.196 4.113 4.320 -0.017 0.000 0.218 130 A C 1.847 179.433 177.584 0.004 0.000 1.175 130 A CA 2.149 54.182 52.037 -0.006 0.000 0.628 130 A CB -0.670 18.310 19.000 -0.034 0.000 0.814 130 A HN 0.497 nan 8.150 nan 0.000 0.444 131 D N -0.568 119.837 120.400 0.007 0.000 2.218 131 D HA -0.101 4.529 4.640 -0.017 0.000 0.204 131 D C 1.917 178.247 176.300 0.050 0.000 0.976 131 D CA 1.050 55.063 54.000 0.021 0.000 0.853 131 D CB -0.248 40.568 40.800 0.026 0.000 0.939 131 D HN 0.489 nan 8.370 nan 0.000 0.481 132 M N -0.527 119.142 119.600 0.115 0.000 2.358 132 M HA -0.118 4.351 4.480 -0.017 0.000 0.264 132 M C 1.690 178.064 176.300 0.123 0.000 1.064 132 M CA 0.506 55.922 55.300 0.192 0.000 1.093 132 M CB -0.069 32.738 32.600 0.345 0.000 1.401 132 M HN 0.084 nan 8.290 nan 0.000 0.440 133 L N 0.490 121.661 121.223 -0.087 0.000 2.551 133 L HA -0.078 4.252 4.340 -0.017 0.000 0.228 133 L C 1.795 178.550 176.870 -0.192 0.000 1.153 133 L CA 1.661 56.201 54.840 -0.500 0.000 0.851 133 L CB -0.393 41.169 42.059 -0.829 0.000 0.959 133 L HN 0.128 nan 8.230 nan 0.000 0.451 134 K N -1.587 118.780 120.400 -0.055 0.000 2.323 134 K HA 0.060 4.370 4.320 -0.017 0.000 0.197 134 K C 2.149 178.782 176.600 0.055 0.000 1.043 134 K CA 0.863 57.150 56.287 -0.000 0.000 0.997 134 K CB 0.101 32.612 32.500 0.019 0.000 0.807 134 K HN 0.428 nan 8.250 nan 0.000 0.497 135 S N 1.241 116.992 115.700 0.085 0.000 2.423 135 S HA -0.193 4.267 4.470 -0.017 0.000 0.231 135 S C 0.753 175.437 174.600 0.141 0.000 1.014 135 S CA 1.451 59.723 58.200 0.119 0.000 0.965 135 S CB -0.231 63.052 63.200 0.137 0.000 0.785 135 S HN 0.382 nan 8.310 nan 0.000 0.495 136 D N 0.439 120.944 120.400 0.176 0.000 2.945 136 D HA -0.154 4.475 4.640 -0.017 0.000 0.225 136 D C 0.092 176.528 176.300 0.227 0.000 1.158 136 D CA 0.792 54.923 54.000 0.219 0.000 0.805 136 D CB -1.603 39.272 40.800 0.124 0.000 1.098 136 D HN 0.869 nan 8.370 nan 0.000 0.426 137 A N 0.170 123.160 122.820 0.285 0.000 2.498 137 A HA 0.157 4.467 4.320 -0.017 0.000 0.239 137 A C 1.354 179.061 177.584 0.205 0.000 1.068 137 A CA 0.686 52.862 52.037 0.232 0.000 0.766 137 A CB 0.393 19.539 19.000 0.243 0.000 1.003 137 A HN 0.344 nan 8.150 nan 0.000 0.497 138 D N 0.510 120.962 120.400 0.087 0.000 2.194 138 D HA 0.026 4.655 4.640 -0.017 0.000 0.204 138 D C -0.022 176.283 176.300 0.008 0.000 0.964 138 D CA 1.386 55.377 54.000 -0.016 0.000 0.846 138 D CB 0.189 40.974 40.800 -0.026 0.000 0.962 138 D HN 0.257 nan 8.370 nan 0.000 0.490 139 V N 1.800 121.753 119.914 0.065 0.000 2.577 139 V HA 0.371 4.480 4.120 -0.017 0.000 0.303 139 V C -0.326 175.830 176.094 0.103 0.000 1.042 139 V CA -0.572 61.766 62.300 0.063 0.000 0.872 139 V CB 2.595 34.413 31.823 -0.008 0.000 0.998 139 V HN -0.061 nan 8.190 nan 0.000 0.423 140 I N 6.393 127.032 120.570 0.115 0.000 2.493 140 I HA 0.484 4.644 4.170 -0.017 0.000 0.279 140 I C -1.088 175.044 176.117 0.024 0.000 1.045 140 I CA -0.151 61.196 61.300 0.078 0.000 1.106 140 I CB 1.452 39.504 38.000 0.087 0.000 1.216 140 I HN 0.364 nan 8.210 nan 0.000 0.459 141 L N 5.692 126.942 121.223 0.045 0.000 2.386 141 L HA 0.967 5.297 4.340 -0.017 0.000 0.271 141 L C 0.380 177.313 176.870 0.104 0.000 0.993 141 L CA -0.404 54.503 54.840 0.113 0.000 0.819 141 L CB 2.084 44.240 42.059 0.163 0.000 1.294 141 L HN 0.744 nan 8.230 nan 0.000 0.414 142 G N 1.269 110.173 108.800 0.174 0.000 2.441 142 G HA2 0.370 4.319 3.960 -0.017 0.000 0.222 142 G HA3 0.370 4.319 3.960 -0.017 0.000 0.222 142 G C -0.826 174.126 174.900 0.086 0.000 1.254 142 G CA -0.094 45.075 45.100 0.116 0.000 0.959 142 G HN 0.847 nan 8.290 nan 0.000 0.474 143 G N -2.030 106.775 108.800 0.008 0.000 2.702 143 G HA2 0.672 4.621 3.960 -0.017 0.000 0.254 143 G HA3 0.672 4.621 3.960 -0.017 0.000 0.254 143 G C 0.966 175.882 174.900 0.027 0.000 1.380 143 G CA 0.579 45.670 45.100 -0.014 0.000 1.042 143 G HN 2.415 nan 8.290 nan 0.000 0.557 144 G N -1.393 107.457 108.800 0.083 0.000 2.167 144 G HA2 -0.192 3.758 3.960 -0.017 0.000 0.194 144 G HA3 -0.192 3.758 3.960 -0.017 0.000 0.194 144 G C 1.001 176.029 174.900 0.214 0.000 1.027 144 G CA 0.564 45.837 45.100 0.288 0.000 0.717 144 G HN 0.673 nan 8.290 nan 0.000 0.501 145 R N 0.176 120.683 120.500 0.011 0.000 2.096 145 R HA -0.019 4.310 4.340 -0.017 0.000 0.235 145 R C 2.502 178.803 176.300 0.002 0.000 1.127 145 R CA 1.493 57.586 56.100 -0.011 0.000 0.968 145 R CB -0.192 30.073 30.300 -0.059 0.000 0.861 145 R HN 0.465 nan 8.270 nan 0.000 0.440 146 K N 0.532 120.828 120.400 -0.173 0.000 2.160 146 K HA -0.196 4.113 4.320 -0.017 0.000 0.206 146 K C 1.004 177.387 176.600 -0.361 0.000 1.047 146 K CA 1.554 57.624 56.287 -0.362 0.000 0.930 146 K CB -0.026 32.081 32.500 -0.656 0.000 0.720 146 K HN 0.299 nan 8.250 nan 0.000 0.450 147 Y N -1.001 119.364 120.300 0.110 0.000 2.490 147 Y HA 0.128 4.667 4.550 -0.018 0.000 0.281 147 Y C -0.114 175.705 175.900 -0.135 0.000 1.174 147 Y CA -0.484 57.621 58.100 0.008 0.000 1.295 147 Y CB 0.335 38.784 38.460 -0.018 0.000 1.062 147 Y HN -0.130 nan 8.280 nan 0.000 0.522 148 F N 0.698 120.666 119.950 0.031 0.000 2.382 148 F HA 0.326 4.843 4.527 -0.017 0.000 0.361 148 F C 0.515 176.281 175.800 -0.058 0.000 1.109 148 F CA -1.805 56.178 58.000 -0.029 0.000 1.031 148 F CB 0.697 39.615 39.000 -0.137 0.000 1.234 148 F HN -0.224 nan 8.300 nan 0.000 0.445 149 S N 1.097 116.843 115.700 0.076 0.000 2.600 149 S HA 0.082 4.541 4.470 -0.017 0.000 0.265 149 S C 1.367 175.983 174.600 0.028 0.000 1.325 149 S CA -0.421 57.801 58.200 0.037 0.000 1.002 149 S CB 1.075 64.286 63.200 0.018 0.000 0.921 149 S HN 0.801 nan 8.310 nan 0.000 0.554 150 E N 1.282 121.487 120.200 0.008 0.000 2.097 150 E HA -0.231 4.108 4.350 -0.017 0.000 0.196 150 E C 2.062 178.666 176.600 0.007 0.000 1.000 150 E CA 1.399 57.797 56.400 -0.005 0.000 0.804 150 E CB -0.594 29.107 29.700 0.002 0.000 0.740 150 E HN 0.845 nan 8.360 nan 0.000 0.454 151 A N 1.087 123.918 122.820 0.019 0.000 1.930 151 A HA -0.112 4.197 4.320 -0.017 0.000 0.217 151 A C 2.198 179.812 177.584 0.051 0.000 1.175 151 A CA 0.852 52.905 52.037 0.026 0.000 0.627 151 A CB -0.534 18.477 19.000 0.018 0.000 0.815 151 A HN 0.409 nan 8.150 nan 0.000 0.443 152 L N -0.211 121.056 121.223 0.074 0.000 2.027 152 L HA -0.131 4.199 4.340 -0.017 0.000 0.206 152 L C 2.458 179.484 176.870 0.260 0.000 1.074 152 L CA 1.343 56.277 54.840 0.156 0.000 0.745 152 L CB -0.268 41.885 42.059 0.157 0.000 0.898 152 L HN 0.261 nan 8.230 nan 0.000 0.433 153 V N -0.652 119.339 119.914 0.128 0.000 2.392 153 V HA -0.303 3.806 4.120 -0.017 0.000 0.249 153 V C 2.586 178.724 176.094 0.073 0.000 1.059 153 V CA 2.011 64.309 62.300 -0.003 0.000 1.051 153 V CB -0.511 31.127 31.823 -0.309 0.000 0.658 153 V HN 0.427 nan 8.190 nan 0.000 0.455 154 S N -0.743 114.991 115.700 0.058 0.000 2.382 154 S HA -0.258 4.201 4.470 -0.017 0.000 0.228 154 S C 1.991 176.636 174.600 0.076 0.000 1.027 154 S CA 1.504 59.739 58.200 0.058 0.000 0.991 154 S CB -0.294 62.928 63.200 0.037 0.000 0.823 154 S HN 0.683 nan 8.310 nan 0.000 0.469 155 Q N -0.384 119.461 119.800 0.075 0.000 2.119 155 Q HA -0.040 4.290 4.340 -0.017 0.000 0.201 155 Q C 1.706 177.694 176.000 -0.020 0.000 0.972 155 Q CA 1.224 57.032 55.803 0.008 0.000 0.847 155 Q CB -0.265 28.446 28.738 -0.044 0.000 0.903 155 Q HN 0.498 nan 8.270 nan 0.000 0.433 156 F N 0.344 120.269 119.950 -0.042 0.000 2.186 156 F HA -0.172 4.344 4.527 -0.018 0.000 0.299 156 F C 2.527 178.385 175.800 0.097 0.000 1.090 156 F CA 1.098 59.042 58.000 -0.092 0.000 1.307 156 F CB -0.029 38.839 39.000 -0.220 0.000 1.019 156 F HN -0.059 nan 8.300 nan 0.000 0.489 157 S N -0.225 115.623 115.700 0.247 0.000 2.383 157 S HA -0.159 4.301 4.470 -0.017 0.000 0.227 157 S C 2.307 176.999 174.600 0.153 0.000 1.026 157 S CA 0.938 59.256 58.200 0.197 0.000 0.981 157 S CB -0.587 62.689 63.200 0.127 0.000 0.818 157 S HN 0.373 nan 8.310 nan 0.000 0.472 158 A N 1.643 124.529 122.820 0.110 0.000 1.930 158 A HA -0.052 4.258 4.320 -0.017 0.000 0.217 158 A C 1.801 179.436 177.584 0.085 0.000 1.175 158 A CA 1.168 53.249 52.037 0.074 0.000 0.627 158 A CB -0.214 18.811 19.000 0.040 0.000 0.815 158 A HN 0.188 nan 8.150 nan 0.000 0.443 159 K N -0.837 119.636 120.400 0.121 0.000 2.551 159 K HA 0.148 4.458 4.320 -0.017 0.000 0.192 159 K C 1.014 177.718 176.600 0.174 0.000 1.027 159 K CA 0.691 57.064 56.287 0.144 0.000 1.059 159 K CB -0.410 32.183 32.500 0.155 0.000 0.831 159 K HN 0.834 nan 8.250 nan 0.000 0.508 160 G N 0.598 109.498 108.800 0.167 0.000 2.144 160 G HA2 -0.255 3.694 3.960 -0.017 0.000 0.218 160 G HA3 -0.255 3.694 3.960 -0.017 0.000 0.218 160 G C -0.426 174.508 174.900 0.056 0.000 0.988 160 G CA -0.414 44.732 45.100 0.076 0.000 0.659 160 G HN 0.215 nan 8.290 nan 0.000 0.522 161 Y N 1.019 121.385 120.300 0.109 0.000 2.299 161 Y HA 0.549 5.089 4.550 -0.018 0.000 0.326 161 Y C 1.082 177.045 175.900 0.104 0.000 1.164 161 Y CA -0.192 57.990 58.100 0.136 0.000 1.234 161 Y CB 0.904 39.520 38.460 0.259 0.000 1.219 161 Y HN 0.213 nan 8.280 nan 0.000 0.497 162 Q N 2.634 122.558 119.800 0.206 0.000 2.314 162 Q HA 0.167 4.496 4.340 -0.017 0.000 0.259 162 Q C -0.797 175.290 176.000 0.144 0.000 0.951 162 Q CA -0.500 55.383 55.803 0.134 0.000 0.909 162 Q CB 1.321 30.096 28.738 0.061 0.000 1.236 162 Q HN 0.665 nan 8.270 nan 0.000 0.444 163 H N 4.773 123.847 119.070 0.006 0.000 2.562 163 H HA 0.487 5.033 4.556 -0.017 0.000 0.314 163 H C -0.755 174.506 175.328 -0.112 0.000 1.079 163 H CA -0.520 55.478 56.048 -0.082 0.000 1.349 163 H CB 0.579 30.292 29.762 -0.081 0.000 1.432 163 H HN 0.692 nan 8.280 nan 0.000 0.479 164 I N 1.783 122.034 120.570 -0.531 0.000 2.865 164 I HA 0.334 4.493 4.170 -0.017 0.000 0.302 164 I C 0.106 175.777 176.117 -0.744 0.000 1.140 164 I CA -0.825 60.157 61.300 -0.530 0.000 1.021 164 I CB 2.628 40.490 38.000 -0.229 0.000 1.233 164 I HN 0.541 nan 8.210 nan 0.000 0.427 165 T N -1.815 112.414 114.554 -0.543 0.000 3.016 165 T HA 0.364 4.703 4.350 -0.017 0.000 0.271 165 T C 0.165 174.781 174.700 -0.140 0.000 0.968 165 T CA -0.106 61.704 62.100 -0.483 0.000 0.891 165 T CB 0.145 68.814 68.868 -0.333 0.000 1.149 165 T HN 0.621 nan 8.240 nan 0.000 0.524 166 E N 1.131 121.362 120.200 0.052 0.000 2.222 166 E HA 0.479 4.819 4.350 -0.017 0.000 0.267 166 E C 0.784 177.586 176.600 0.337 0.000 0.884 166 E CA -0.646 55.885 56.400 0.219 0.000 0.764 166 E CB 2.334 32.070 29.700 0.060 0.000 1.169 166 E HN 0.127 nan 8.360 nan 0.000 0.413 167 L N 1.012 122.321 121.223 0.145 0.000 2.187 167 L HA -0.207 4.123 4.340 -0.017 0.000 0.213 167 L C 2.063 178.909 176.870 -0.040 0.000 1.100 167 L CA 1.507 56.262 54.840 -0.142 0.000 0.765 167 L CB -0.491 41.410 42.059 -0.264 0.000 0.904 167 L HN 0.554 nan 8.230 nan 0.000 0.437 168 A N -0.363 122.457 122.820 0.001 0.000 2.070 168 A HA -0.215 4.095 4.320 -0.017 0.000 0.220 168 A C 2.165 179.754 177.584 0.008 0.000 1.159 168 A CA 1.339 53.373 52.037 -0.005 0.000 0.656 168 A CB -0.326 18.673 19.000 -0.002 0.000 0.800 168 A HN 0.533 nan 8.150 nan 0.000 0.453 169 Q N -0.720 119.104 119.800 0.040 0.000 2.424 169 Q HA 0.191 4.521 4.340 -0.017 0.000 0.204 169 Q C 1.673 177.697 176.000 0.040 0.000 0.933 169 Q CA 0.090 55.914 55.803 0.035 0.000 0.929 169 Q CB -0.112 28.643 28.738 0.029 0.000 1.037 169 Q HN 0.668 nan 8.270 nan 0.000 0.511 170 L N 0.632 121.882 121.223 0.045 0.000 2.012 170 L HA -0.262 4.068 4.340 -0.017 0.000 0.210 170 L C 1.597 178.466 176.870 -0.001 0.000 1.073 170 L CA 1.363 56.217 54.840 0.023 0.000 0.748 170 L CB -0.363 41.673 42.059 -0.038 0.000 0.891 170 L HN 0.195 nan 8.230 nan 0.000 0.431 171 D N -0.353 120.040 120.400 -0.012 0.000 2.172 171 D HA -0.184 4.445 4.640 -0.017 0.000 0.196 171 D C 2.227 178.523 176.300 -0.008 0.000 0.999 171 D CA 1.649 55.640 54.000 -0.014 0.000 0.856 171 D CB -0.041 40.750 40.800 -0.015 0.000 0.934 171 D HN 0.362 nan 8.370 nan 0.000 0.453 172 S N -0.632 115.066 115.700 -0.003 0.000 2.562 172 S HA 0.029 4.488 4.470 -0.017 0.000 0.221 172 S C 0.771 175.371 174.600 -0.001 0.000 0.975 172 S CA -0.146 58.052 58.200 -0.002 0.000 0.918 172 S CB 0.170 63.369 63.200 -0.001 0.000 0.772 172 S HN 0.052 nan 8.310 nan 0.000 0.531 173 I N 3.986 124.556 120.570 0.000 0.000 2.301 173 I HA 0.230 4.389 4.170 -0.017 0.000 0.292 173 I C 1.030 177.141 176.117 -0.010 0.000 1.046 173 I CA 0.173 61.473 61.300 -0.001 0.000 1.282 173 I CB 0.241 38.246 38.000 0.009 0.000 1.409 173 I HN 0.380 nan 8.210 nan 0.000 0.484 174 T N 1.800 116.347 114.554 -0.012 0.000 3.111 174 T HA 0.283 4.622 4.350 -0.017 0.000 0.284 174 T C 0.473 175.161 174.700 -0.021 0.000 0.983 174 T CA -0.259 61.832 62.100 -0.016 0.000 0.900 174 T CB 0.617 69.478 68.868 -0.010 0.000 1.132 174 T HN 0.403 nan 8.240 nan 0.000 0.531 175 Q N 1.503 121.289 119.800 -0.024 0.000 2.372 175 Q HA 0.515 4.844 4.340 -0.017 0.000 0.273 175 Q C -3.000 172.972 176.000 -0.047 0.000 1.078 175 Q CA -2.153 53.631 55.803 -0.031 0.000 0.806 175 Q CB 2.203 30.926 28.738 -0.024 0.000 1.332 175 Q HN 0.113 nan 8.270 nan 0.000 0.435 176 P HA -0.044 nan 4.420 nan 0.000 0.267 176 P C -0.851 176.365 177.300 -0.139 0.000 1.195 176 P CA 0.420 63.467 63.100 -0.088 0.000 0.773 176 P CB 0.471 32.125 31.700 -0.078 0.000 0.837 177 K N -1.166 119.108 120.400 -0.209 0.000 5.023 177 K HA -0.050 4.260 4.320 -0.017 0.000 0.618 177 K C -1.130 175.362 176.600 -0.180 0.000 1.240 177 K CA 0.300 56.322 56.287 -0.442 0.000 1.409 177 K CB -1.780 30.385 32.500 -0.559 0.000 1.928 177 K HN 0.335 nan 8.250 nan 0.000 0.372 178 V N 3.363 123.281 119.914 0.007 0.000 2.760 178 V HA 0.651 4.761 4.120 -0.017 0.000 0.309 178 V C -0.890 175.333 176.094 0.214 0.000 1.077 178 V CA -1.007 61.364 62.300 0.119 0.000 0.910 178 V CB 2.090 33.941 31.823 0.047 0.000 1.008 178 V HN 0.465 nan 8.190 nan 0.000 0.424 179 L N 6.799 128.111 121.223 0.149 0.000 2.324 179 L HA 0.750 5.079 4.340 -0.017 0.000 0.274 179 L C 0.182 176.941 176.870 -0.185 0.000 1.012 179 L CA -0.146 54.660 54.840 -0.055 0.000 0.859 179 L CB 0.969 42.881 42.059 -0.245 0.000 1.224 179 L HN 0.872 nan 8.230 nan 0.000 0.429 180 G N 5.559 114.203 108.800 -0.260 0.000 2.384 180 G HA2 0.520 4.470 3.960 -0.017 0.000 0.316 180 G HA3 0.520 4.470 3.960 -0.017 0.000 0.316 180 G C -1.025 173.393 174.900 -0.804 0.000 1.160 180 G CA -0.350 44.379 45.100 -0.618 0.000 0.936 180 G HN 0.333 nan 8.290 nan 0.000 0.455 181 L N 3.568 124.255 121.223 -0.892 0.000 2.356 181 L HA 0.427 4.757 4.340 -0.017 0.000 0.264 181 L C 0.067 176.567 176.870 -0.615 0.000 1.029 181 L CA -1.109 53.378 54.840 -0.589 0.000 0.897 181 L CB 0.580 42.389 42.059 -0.417 0.000 1.256 181 L HN 0.580 nan 8.230 nan 0.000 0.444 182 F N 1.428 121.302 119.950 -0.127 0.000 2.731 182 F HA 0.541 5.059 4.527 -0.015 0.000 0.304 182 F C 1.065 176.800 175.800 -0.108 0.000 1.133 182 F CA -0.032 57.898 58.000 -0.116 0.000 1.380 182 F CB 0.197 39.130 39.000 -0.112 0.000 1.079 182 F HN 0.495 nan 8.300 nan 0.000 0.550 183 A N -0.560 122.255 122.820 -0.009 0.000 2.605 183 A HA 0.457 4.767 4.320 -0.017 0.000 0.294 183 A C 0.603 178.152 177.584 -0.059 0.000 1.062 183 A CA -0.603 51.413 52.037 -0.036 0.000 0.682 183 A CB 0.706 19.673 19.000 -0.056 0.000 1.278 183 A HN -0.014 nan 8.150 nan 0.000 0.410 184 E N 0.246 120.407 120.200 -0.065 0.000 2.038 184 E HA -0.109 4.230 4.350 -0.017 0.000 0.195 184 E C 1.021 177.567 176.600 -0.090 0.000 1.000 184 E CA 2.917 59.267 56.400 -0.085 0.000 0.803 184 E CB -0.057 29.593 29.700 -0.084 0.000 0.750 184 E HN 0.537 nan 8.360 nan 0.000 0.448 185 V N -0.618 119.260 119.914 -0.059 0.000 5.082 185 V HA 0.122 4.232 4.120 -0.017 0.000 0.154 185 V C 0.256 176.320 176.094 -0.049 0.000 0.918 185 V CA -0.020 62.283 62.300 0.006 0.000 1.435 185 V CB -0.181 31.669 31.823 0.044 0.000 2.319 185 V HN 0.342 nan 8.190 nan 0.000 0.393 186 Q N 1.594 121.294 119.800 -0.167 0.000 2.221 186 Q HA 0.433 4.762 4.340 -0.017 0.000 0.242 186 Q C -0.569 175.211 176.000 -0.366 0.000 0.940 186 Q CA -0.292 55.268 55.803 -0.406 0.000 0.896 186 Q CB 1.306 29.487 28.738 -0.928 0.000 1.226 186 Q HN 0.541 nan 8.270 nan 0.000 0.463 187 L N 1.945 122.946 121.223 -0.370 0.000 2.476 187 L HA 0.274 4.604 4.340 -0.017 0.000 0.264 187 L C -1.660 174.981 176.870 -0.381 0.000 1.224 187 L CA -1.840 52.833 54.840 -0.279 0.000 0.821 187 L CB -0.175 41.753 42.059 -0.218 0.000 1.101 187 L HN 0.570 nan 8.230 nan 0.000 0.488 188 P HA -0.078 nan 4.420 nan 0.000 0.269 188 P C -1.088 176.092 177.300 -0.200 0.000 1.209 188 P CA -0.258 62.707 63.100 -0.226 0.000 0.776 188 P CB 0.291 31.947 31.700 -0.074 0.000 0.876 189 W N 1.259 122.539 121.300 -0.033 0.000 2.193 189 W HA 0.028 4.676 4.660 -0.020 0.000 0.338 189 W C 1.811 178.324 176.519 -0.010 0.000 1.310 189 W CA -0.589 56.743 57.345 -0.022 0.000 1.243 189 W CB -0.214 29.252 29.460 0.010 0.000 1.165 189 W HN 0.151 nan 8.180 nan 0.000 0.566 190 V N 4.407 124.471 119.914 0.250 0.000 2.343 190 V HA -0.334 3.775 4.120 -0.017 0.000 0.247 190 V C 1.872 178.055 176.094 0.149 0.000 1.051 190 V CA 1.867 64.257 62.300 0.150 0.000 1.036 190 V CB -0.835 31.067 31.823 0.133 0.000 0.654 190 V HN 0.747 nan 8.190 nan 0.000 0.451 191 I N -0.093 120.579 120.570 0.170 0.000 2.700 191 I HA -0.207 3.952 4.170 -0.017 0.000 0.261 191 I C 1.395 177.575 176.117 0.105 0.000 1.219 191 I CA 1.540 62.911 61.300 0.118 0.000 1.463 191 I CB -0.044 38.001 38.000 0.075 0.000 1.092 191 I HN 0.344 nan 8.210 nan 0.000 0.452 192 D N 0.050 120.539 120.400 0.147 0.000 2.398 192 D HA 0.096 4.725 4.640 -0.017 0.000 0.210 192 D C 0.251 176.611 176.300 0.100 0.000 1.094 192 D CA 0.134 54.209 54.000 0.124 0.000 0.839 192 D CB 0.161 41.069 40.800 0.180 0.000 0.963 192 D HN 0.315 nan 8.370 nan 0.000 0.506 193 D N -0.089 120.365 120.400 0.089 0.000 2.466 193 D HA 0.073 4.703 4.640 -0.017 0.000 0.262 193 D C 1.579 177.903 176.300 0.041 0.000 1.177 193 D CA 0.066 54.098 54.000 0.054 0.000 1.035 193 D CB 1.531 42.354 40.800 0.037 0.000 1.105 193 D HN -0.053 nan 8.370 nan 0.000 0.551 194 T N -2.248 112.320 114.554 0.023 0.000 2.915 194 T HA -0.029 4.310 4.350 -0.017 0.000 0.269 194 T C 0.330 175.042 174.700 0.019 0.000 1.071 194 T CA 1.137 63.247 62.100 0.018 0.000 1.132 194 T CB -0.151 68.720 68.868 0.005 0.000 0.878 194 T HN 0.584 nan 8.240 nan 0.000 0.479 195 D N -0.772 119.640 120.400 0.020 0.000 2.738 195 D HA 0.499 5.129 4.640 -0.017 0.000 0.308 195 D C -0.634 175.683 176.300 0.028 0.000 1.311 195 D CA -0.392 53.622 54.000 0.025 0.000 0.799 195 D CB 0.652 41.458 40.800 0.011 0.000 1.332 195 D HN 0.050 nan 8.370 nan 0.000 0.441 196 A N -0.269 122.573 122.820 0.037 0.000 2.684 196 A HA 0.265 4.574 4.320 -0.017 0.000 0.288 196 A C 0.149 177.742 177.584 0.015 0.000 1.337 196 A CA -0.486 51.577 52.037 0.042 0.000 0.946 196 A CB -0.779 18.269 19.000 0.080 0.000 1.093 196 A HN 0.420 nan 8.150 nan 0.000 0.543 197 N N -0.812 117.882 118.700 -0.010 0.000 2.203 197 N HA -0.015 4.714 4.740 -0.017 0.000 0.207 197 N C 0.994 176.464 175.510 -0.066 0.000 1.130 197 N CA 0.515 53.545 53.050 -0.033 0.000 0.861 197 N CB 0.345 38.812 38.487 -0.033 0.000 1.005 197 N HN 0.299 nan 8.380 nan 0.000 0.507 198 T N 1.619 116.127 114.554 -0.078 0.000 2.652 198 T HA -0.117 4.223 4.350 -0.017 0.000 0.267 198 T C 1.919 176.536 174.700 -0.138 0.000 1.039 198 T CA 0.821 62.842 62.100 -0.131 0.000 1.153 198 T CB -0.124 68.661 68.868 -0.139 0.000 0.863 198 T HN 0.094 nan 8.240 nan 0.000 0.428 199 L N 1.145 122.312 121.223 -0.094 0.000 2.141 199 L HA 0.022 4.352 4.340 -0.017 0.000 0.209 199 L C 2.387 179.209 176.870 -0.080 0.000 1.094 199 L CA 1.524 56.317 54.840 -0.078 0.000 0.763 199 L CB -0.793 41.251 42.059 -0.025 0.000 0.908 199 L HN 0.094 nan 8.230 nan 0.000 0.437 200 S N -0.529 115.126 115.700 -0.076 0.000 2.383 200 S HA -0.152 4.308 4.470 -0.017 0.000 0.227 200 S C 1.875 176.419 174.600 -0.092 0.000 1.026 200 S CA 1.269 59.421 58.200 -0.080 0.000 0.981 200 S CB -0.177 62.984 63.200 -0.065 0.000 0.818 200 S HN 0.482 nan 8.310 nan 0.000 0.472 201 K N 1.041 121.376 120.400 -0.109 0.000 2.097 201 K HA 0.079 4.388 4.320 -0.017 0.000 0.205 201 K C 1.897 178.414 176.600 -0.138 0.000 1.050 201 K CA 0.880 57.093 56.287 -0.124 0.000 0.938 201 K CB -0.284 32.124 32.500 -0.154 0.000 0.718 201 K HN 0.295 nan 8.250 nan 0.000 0.442 202 L N 0.523 121.653 121.223 -0.155 0.000 2.141 202 L HA -0.141 4.188 4.340 -0.017 0.000 0.209 202 L C 2.251 179.057 176.870 -0.106 0.000 1.094 202 L CA 1.082 55.843 54.840 -0.133 0.000 0.763 202 L CB -0.784 41.202 42.059 -0.123 0.000 0.908 202 L HN 0.214 nan 8.230 nan 0.000 0.437 203 T N -1.113 113.377 114.554 -0.108 0.000 2.701 203 T HA -0.233 4.106 4.350 -0.017 0.000 0.263 203 T C 1.840 176.458 174.700 -0.138 0.000 1.040 203 T CA 1.353 63.382 62.100 -0.118 0.000 1.147 203 T CB -0.148 68.654 68.868 -0.110 0.000 0.865 203 T HN 0.155 nan 8.240 nan 0.000 0.426 204 Q N 1.315 121.047 119.800 -0.113 0.000 2.135 204 Q HA -0.121 4.209 4.340 -0.017 0.000 0.204 204 Q C 2.112 178.047 176.000 -0.109 0.000 0.981 204 Q CA 1.685 57.429 55.803 -0.098 0.000 0.856 204 Q CB -0.239 28.460 28.738 -0.065 0.000 0.902 204 Q HN 0.283 nan 8.270 nan 0.000 0.425 205 K N -0.672 119.666 120.400 -0.104 0.000 2.097 205 K HA 0.023 4.333 4.320 -0.017 0.000 0.205 205 K C 2.000 178.524 176.600 -0.126 0.000 1.050 205 K CA 1.722 57.953 56.287 -0.094 0.000 0.938 205 K CB -0.518 31.939 32.500 -0.073 0.000 0.718 205 K HN 0.179 nan 8.250 nan 0.000 0.442 206 S N 0.732 116.341 115.700 -0.152 0.000 2.356 206 S HA -0.066 4.394 4.470 -0.017 0.000 0.223 206 S C 1.795 176.192 174.600 -0.338 0.000 1.032 206 S CA 1.412 59.490 58.200 -0.202 0.000 1.005 206 S CB -0.345 62.746 63.200 -0.182 0.000 0.867 206 S HN 0.263 nan 8.310 nan 0.000 0.449 207 L N 1.393 122.387 121.223 -0.381 0.000 2.083 207 L HA -0.156 4.174 4.340 -0.017 0.000 0.209 207 L C 2.139 178.783 176.870 -0.377 0.000 1.083 207 L CA 1.065 55.566 54.840 -0.565 0.000 0.752 207 L CB -0.701 41.017 42.059 -0.568 0.000 0.899 207 L HN 0.195 nan 8.230 nan 0.000 0.433 208 D N 0.104 120.383 120.400 -0.203 0.000 2.123 208 D HA -0.158 4.472 4.640 -0.017 0.000 0.196 208 D C 2.339 178.567 176.300 -0.119 0.000 0.992 208 D CA 1.283 55.222 54.000 -0.102 0.000 0.833 208 D CB -0.103 40.660 40.800 -0.062 0.000 0.954 208 D HN 0.279 nan 8.370 nan 0.000 0.455 209 L N -0.301 120.826 121.223 -0.161 0.000 2.034 209 L HA -0.096 4.233 4.340 -0.017 0.000 0.203 209 L C 2.306 179.062 176.870 -0.190 0.000 1.074 209 L CA 0.286 55.042 54.840 -0.139 0.000 0.748 209 L CB -0.457 41.530 42.059 -0.121 0.000 0.905 209 L HN 0.018 nan 8.230 nan 0.000 0.439 210 L N 0.602 121.616 121.223 -0.347 0.000 2.043 210 L HA -0.232 4.098 4.340 -0.017 0.000 0.212 210 L C 2.891 179.528 176.870 -0.388 0.000 1.075 210 L CA 2.232 56.776 54.840 -0.493 0.000 0.752 210 L CB -1.251 40.165 42.059 -1.072 0.000 0.891 210 L HN 0.412 nan 8.230 nan 0.000 0.432 211 S N -1.695 113.759 115.700 -0.411 0.000 2.537 211 S HA -0.155 4.304 4.470 -0.017 0.000 0.240 211 S C 1.582 176.246 174.600 0.107 0.000 0.981 211 S CA 0.452 58.658 58.200 0.010 0.000 0.948 211 S CB -0.345 62.910 63.200 0.091 0.000 0.759 211 S HN 0.457 nan 8.310 nan 0.000 0.531 212 Q N 1.480 121.299 119.800 0.031 0.000 2.472 212 Q HA 0.227 4.557 4.340 -0.017 0.000 0.208 212 Q C 0.109 176.150 176.000 0.069 0.000 0.958 212 Q CA 0.218 56.052 55.803 0.052 0.000 0.932 212 Q CB -0.533 28.215 28.738 0.016 0.000 1.007 212 Q HN 0.564 nan 8.270 nan 0.000 0.508 213 N N 1.493 120.251 118.700 0.097 0.000 2.439 213 N HA -0.013 4.716 4.740 -0.017 0.000 0.249 213 N C 0.806 176.397 175.510 0.134 0.000 1.003 213 N CA 0.064 53.178 53.050 0.107 0.000 0.942 213 N CB 1.239 39.798 38.487 0.121 0.000 1.115 213 N HN 0.104 nan 8.380 nan 0.000 0.505 214 E N 3.690 123.949 120.200 0.099 0.000 2.204 214 E HA -0.164 4.175 4.350 -0.017 0.000 0.195 214 E C 0.704 177.357 176.600 0.088 0.000 0.990 214 E CA 1.559 58.016 56.400 0.094 0.000 0.821 214 E CB 0.062 29.802 29.700 0.066 0.000 0.750 214 E HN 0.496 nan 8.360 nan 0.000 0.477 215 K N 0.225 120.674 120.400 0.082 0.000 2.365 215 K HA 0.114 4.423 4.320 -0.017 0.000 0.199 215 K C 0.653 177.294 176.600 0.069 0.000 1.045 215 K CA 0.514 56.841 56.287 0.067 0.000 0.962 215 K CB 0.026 32.562 32.500 0.060 0.000 0.759 215 K HN 0.349 nan 8.250 nan 0.000 0.469 216 G N 0.599 109.467 108.800 0.113 0.000 2.483 216 G HA2 -0.049 3.900 3.960 -0.017 0.000 0.521 216 G HA3 -0.049 3.900 3.960 -0.017 0.000 0.521 216 G C -0.968 174.045 174.900 0.189 0.000 1.278 216 G CA -0.537 44.609 45.100 0.077 0.000 0.965 216 G HN 0.226 nan 8.290 nan 0.000 0.504 217 F N -3.467 116.502 119.950 0.031 0.000 2.770 217 F HA 0.725 5.240 4.527 -0.021 0.000 0.313 217 F C -1.010 174.800 175.800 0.017 0.000 1.154 217 F CA -1.361 56.649 58.000 0.017 0.000 0.923 217 F CB 1.260 40.253 39.000 -0.011 0.000 1.301 217 F HN 0.813 nan 8.300 nan 0.000 0.449 218 V N 2.719 122.791 119.914 0.263 0.000 2.447 218 V HA 0.588 4.697 4.120 -0.017 0.000 0.292 218 V C -1.251 174.991 176.094 0.247 0.000 1.021 218 V CA -0.481 61.923 62.300 0.173 0.000 0.850 218 V CB 1.406 33.307 31.823 0.131 0.000 1.005 218 V HN 0.839 nan 8.190 nan 0.000 0.426 219 L N 6.415 127.785 121.223 0.245 0.000 2.322 219 L HA 0.794 5.124 4.340 -0.017 0.000 0.281 219 L C -0.950 175.918 176.870 -0.003 0.000 1.014 219 L CA -0.414 54.493 54.840 0.112 0.000 0.815 219 L CB 1.667 43.777 42.059 0.085 0.000 1.247 219 L HN 0.630 nan 8.230 nan 0.000 0.421 220 L N 6.316 127.482 121.223 -0.095 0.000 2.296 220 L HA 0.755 5.084 4.340 -0.017 0.000 0.286 220 L C -1.342 175.437 176.870 -0.153 0.000 1.023 220 L CA -0.178 54.521 54.840 -0.235 0.000 0.812 220 L CB 1.686 43.425 42.059 -0.534 0.000 1.223 220 L HN 0.426 nan 8.230 nan 0.000 0.421 221 V N 4.966 124.818 119.914 -0.103 0.000 2.444 221 V HA 0.505 4.614 4.120 -0.017 0.000 0.294 221 V C -0.451 175.664 176.094 0.036 0.000 1.022 221 V CA -0.579 61.702 62.300 -0.031 0.000 0.850 221 V CB 1.429 33.247 31.823 -0.009 0.000 0.992 221 V HN 0.844 nan 8.190 nan 0.000 0.426 222 E N 3.248 123.449 120.200 0.002 0.000 2.176 222 E HA 0.597 4.937 4.350 -0.017 0.000 0.267 222 E C 0.190 176.740 176.600 -0.083 0.000 0.893 222 E CA -0.666 55.714 56.400 -0.034 0.000 0.761 222 E CB 1.867 31.526 29.700 -0.069 0.000 1.133 222 E HN 0.815 nan 8.360 nan 0.000 0.409 223 G N 2.932 111.555 108.800 -0.295 0.000 3.161 223 G HA2 0.095 4.045 3.960 -0.017 0.000 0.293 223 G HA3 0.095 4.045 3.960 -0.017 0.000 0.293 223 G C 0.549 175.236 174.900 -0.353 0.000 0.893 223 G CA -0.336 44.544 45.100 -0.368 0.000 1.756 223 G HN 0.501 nan 8.290 nan 0.000 0.549 224 S N 1.919 117.477 115.700 -0.237 0.000 2.402 224 S HA -0.076 4.384 4.470 -0.017 0.000 0.229 224 S C 2.087 176.543 174.600 -0.241 0.000 1.021 224 S CA 0.479 58.556 58.200 -0.206 0.000 0.974 224 S CB -0.052 62.994 63.200 -0.257 0.000 0.800 224 S HN 0.528 nan 8.310 nan 0.000 0.484 225 L N 0.879 121.920 121.223 -0.305 0.000 2.599 225 L HA 0.173 4.503 4.340 -0.017 0.000 0.230 225 L C 1.716 178.692 176.870 0.176 0.000 1.141 225 L CA 0.252 54.983 54.840 -0.180 0.000 0.877 225 L CB -0.623 41.267 42.059 -0.283 0.000 1.009 225 L HN 0.288 nan 8.230 nan 0.000 0.447 226 I N 0.621 121.206 120.570 0.026 0.000 2.202 226 I HA -0.304 3.855 4.170 -0.017 0.000 0.242 226 I C 2.240 178.410 176.117 0.088 0.000 1.091 226 I CA 1.773 63.080 61.300 0.011 0.000 1.368 226 I CB -0.187 37.668 38.000 -0.241 0.000 1.058 226 I HN 0.314 nan 8.210 nan 0.000 0.410 227 D N 0.196 120.658 120.400 0.103 0.000 2.097 227 D HA -0.242 4.388 4.640 -0.017 0.000 0.195 227 D C 1.987 178.605 176.300 0.529 0.000 0.989 227 D CA 1.584 55.728 54.000 0.240 0.000 0.827 227 D CB -0.097 40.907 40.800 0.340 0.000 0.966 227 D HN 0.216 nan 8.370 nan 0.000 0.456 228 W N 1.075 122.570 121.300 0.324 0.000 2.338 228 W HA 0.030 4.681 4.660 -0.016 0.000 0.304 228 W C 2.647 179.390 176.519 0.374 0.000 1.212 228 W CA 1.192 58.794 57.345 0.428 0.000 1.264 228 W CB -1.215 28.501 29.460 0.426 0.000 1.142 228 W HN 0.101 nan 8.180 nan 0.000 0.512 229 A N 0.398 123.548 122.820 0.550 0.000 1.902 229 A HA -0.045 4.265 4.320 -0.017 0.000 0.217 229 A C 2.372 180.043 177.584 0.145 0.000 1.181 229 A CA 2.165 54.326 52.037 0.207 0.000 0.623 229 A CB -1.453 17.653 19.000 0.175 0.000 0.818 229 A HN 0.297 nan 8.150 nan 0.000 0.443 230 G N -1.333 107.625 108.800 0.262 0.000 2.440 230 G HA2 -0.274 3.676 3.960 -0.017 0.000 0.218 230 G HA3 -0.274 3.676 3.960 -0.017 0.000 0.218 230 G C 1.506 176.401 174.900 -0.008 0.000 1.154 230 G CA 1.097 46.357 45.100 0.266 0.000 0.767 230 G HN 0.672 nan 8.290 nan 0.000 0.552 231 H N 0.502 119.641 119.070 0.115 0.000 2.421 231 H HA -0.019 4.527 4.556 -0.017 0.000 0.298 231 H C 2.092 177.360 175.328 -0.100 0.000 1.087 231 H CA 1.295 57.361 56.048 0.029 0.000 1.330 231 H CB -0.113 29.669 29.762 0.034 0.000 1.388 231 H HN 0.456 nan 8.280 nan 0.000 0.526 232 N N 0.640 119.337 118.700 -0.005 0.000 2.461 232 N HA -0.048 4.682 4.740 -0.017 0.000 0.188 232 N C -0.311 174.967 175.510 -0.387 0.000 1.134 232 N CA -0.128 52.842 53.050 -0.133 0.000 0.878 232 N CB 0.116 38.551 38.487 -0.087 0.000 0.972 232 N HN 0.329 nan 8.380 nan 0.000 0.456 233 N N 1.388 119.651 118.700 -0.729 0.000 2.727 233 N HA -0.174 4.556 4.740 -0.017 0.000 0.249 233 N C -1.338 173.572 175.510 -1.000 0.000 1.048 233 N CA 0.204 52.198 53.050 -1.761 0.000 0.714 233 N CB -0.536 37.053 38.487 -1.496 0.000 0.959 233 N HN 0.303 nan 8.380 nan 0.000 0.544 234 D N 0.892 121.012 120.400 -0.467 0.000 2.485 234 D HA 0.179 4.808 4.640 -0.017 0.000 0.229 234 D C 0.799 177.182 176.300 0.139 0.000 1.101 234 D CA -0.531 53.391 54.000 -0.129 0.000 0.906 234 D CB 0.595 41.267 40.800 -0.214 0.000 1.019 234 D HN 0.159 nan 8.370 nan 0.000 0.516 235 I N 3.938 124.733 120.570 0.375 0.000 2.179 235 I HA -0.150 4.009 4.170 -0.017 0.000 0.242 235 I C 2.016 178.222 176.117 0.149 0.000 1.088 235 I CA 1.556 63.093 61.300 0.395 0.000 1.357 235 I CB -0.180 38.079 38.000 0.431 0.000 1.051 235 I HN 0.384 nan 8.210 nan 0.000 0.409 236 A N -0.969 121.902 122.820 0.084 0.000 1.940 236 A HA -0.213 4.096 4.320 -0.017 0.000 0.219 236 A C 2.345 179.916 177.584 -0.023 0.000 1.176 236 A CA 2.483 54.526 52.037 0.010 0.000 0.631 236 A CB -1.363 17.659 19.000 0.036 0.000 0.814 236 A HN 0.485 nan 8.150 nan 0.000 0.446 237 T N -0.234 114.291 114.554 -0.048 0.000 2.942 237 T HA 0.160 4.499 4.350 -0.017 0.000 0.265 237 T C 2.179 176.893 174.700 0.022 0.000 1.062 237 T CA 1.087 63.131 62.100 -0.092 0.000 1.139 237 T CB -0.258 68.385 68.868 -0.375 0.000 0.883 237 T HN 0.571 nan 8.240 nan 0.000 0.468 238 A N 1.950 124.821 122.820 0.085 0.000 1.873 238 A HA -0.031 4.279 4.320 -0.017 0.000 0.215 238 A C 2.279 179.951 177.584 0.146 0.000 1.186 238 A CA 1.198 53.355 52.037 0.200 0.000 0.616 238 A CB -0.523 18.702 19.000 0.374 0.000 0.823 238 A HN 0.283 nan 8.150 nan 0.000 0.442 239 M N -0.285 119.330 119.600 0.025 0.000 2.159 239 M HA -0.118 4.352 4.480 -0.017 0.000 0.263 239 M C 2.472 178.793 176.300 0.035 0.000 1.063 239 M CA 1.525 56.775 55.300 -0.083 0.000 1.110 239 M CB -1.482 30.688 32.600 -0.716 0.000 1.374 239 M HN 0.502 nan 8.290 nan 0.000 0.411 240 A N -0.020 122.825 122.820 0.042 0.000 1.902 240 A HA -0.135 4.175 4.320 -0.017 0.000 0.217 240 A C 2.059 179.731 177.584 0.146 0.000 1.181 240 A CA 1.344 53.457 52.037 0.127 0.000 0.623 240 A CB -0.436 18.636 19.000 0.121 0.000 0.818 240 A HN 0.397 nan 8.150 nan 0.000 0.443 241 E N -0.573 119.713 120.200 0.143 0.000 2.150 241 E HA -0.116 4.224 4.350 -0.017 0.000 0.193 241 E C 1.975 178.633 176.600 0.097 0.000 0.985 241 E CA 0.753 57.229 56.400 0.128 0.000 0.814 241 E CB -0.365 29.423 29.700 0.145 0.000 0.752 241 E HN 0.495 nan 8.360 nan 0.000 0.466 242 M N 0.392 120.039 119.600 0.079 0.000 2.175 242 M HA -0.143 4.326 4.480 -0.017 0.000 0.264 242 M C 2.229 178.450 176.300 -0.133 0.000 1.063 242 M CA 1.315 56.597 55.300 -0.030 0.000 1.119 242 M CB -0.855 31.691 32.600 -0.091 0.000 1.377 242 M HN 0.151 nan 8.290 nan 0.000 0.415 243 Q N -0.372 119.475 119.800 0.077 0.000 2.119 243 Q HA -0.108 4.222 4.340 -0.017 0.000 0.201 243 Q C 1.912 177.977 176.000 0.109 0.000 0.972 243 Q CA 1.694 57.618 55.803 0.203 0.000 0.847 243 Q CB -0.183 28.770 28.738 0.357 0.000 0.903 243 Q HN 0.551 nan 8.270 nan 0.000 0.433 244 G N 0.180 109.045 108.800 0.107 0.000 2.408 244 G HA2 -0.267 3.683 3.960 -0.017 0.000 0.217 244 G HA3 -0.267 3.683 3.960 -0.017 0.000 0.217 244 G C 1.124 176.082 174.900 0.097 0.000 1.150 244 G CA 0.507 45.656 45.100 0.082 0.000 0.776 244 G HN 0.423 nan 8.290 nan 0.000 0.542 245 F N 2.380 122.292 119.950 -0.065 0.000 2.163 245 F HA 0.202 4.728 4.527 -0.002 0.000 0.297 245 F C 2.732 178.460 175.800 -0.118 0.000 1.094 245 F CA 0.784 58.738 58.000 -0.077 0.000 1.290 245 F CB -0.441 38.531 39.000 -0.048 0.000 1.017 245 F HN 0.217 nan 8.300 nan 0.000 0.483 246 A N 0.299 123.018 122.820 -0.168 0.000 1.933 246 A HA -0.196 4.114 4.320 -0.017 0.000 0.218 246 A C 2.072 179.495 177.584 -0.267 0.000 1.175 246 A CA 1.806 53.617 52.037 -0.376 0.000 0.628 246 A CB -0.871 17.966 19.000 -0.271 0.000 0.814 246 A HN 0.449 nan 8.150 nan 0.000 0.444 247 N N 0.532 119.159 118.700 -0.121 0.000 2.120 247 N HA -0.100 4.630 4.740 -0.017 0.000 0.188 247 N C 1.848 177.278 175.510 -0.134 0.000 1.024 247 N CA 1.587 54.585 53.050 -0.087 0.000 0.852 247 N CB -0.560 37.911 38.487 -0.026 0.000 1.003 247 N HN 0.467 nan 8.380 nan 0.000 0.424 248 A N 1.022 123.745 122.820 -0.162 0.000 1.898 248 A HA -0.041 4.269 4.320 -0.017 0.000 0.216 248 A C 2.291 179.726 177.584 -0.249 0.000 1.181 248 A CA 0.834 52.767 52.037 -0.174 0.000 0.620 248 A CB -0.638 18.279 19.000 -0.139 0.000 0.819 248 A HN 0.231 nan 8.150 nan 0.000 0.442 249 I N -0.120 120.210 120.570 -0.400 0.000 2.264 249 I HA -0.243 3.917 4.170 -0.017 0.000 0.248 249 I C 2.364 178.319 176.117 -0.270 0.000 1.111 249 I CA 1.300 62.347 61.300 -0.422 0.000 1.382 249 I CB -0.426 37.187 38.000 -0.646 0.000 1.060 249 I HN 0.357 nan 8.210 nan 0.000 0.418 250 E N 0.566 120.627 120.200 -0.232 0.000 2.110 250 E HA -0.152 4.188 4.350 -0.017 0.000 0.193 250 E C 2.462 179.008 176.600 -0.089 0.000 0.988 250 E CA 1.102 57.415 56.400 -0.145 0.000 0.804 250 E CB -0.337 29.294 29.700 -0.114 0.000 0.745 250 E HN 0.355 nan 8.360 nan 0.000 0.458 251 V N 1.384 121.242 119.914 -0.092 0.000 2.287 251 V HA -0.236 3.873 4.120 -0.017 0.000 0.248 251 V C 2.587 178.673 176.094 -0.014 0.000 1.053 251 V CA 1.521 63.791 62.300 -0.051 0.000 1.027 251 V CB -0.547 31.233 31.823 -0.072 0.000 0.646 251 V HN 0.073 nan 8.190 nan 0.000 0.447 252 V N -0.347 119.536 119.914 -0.051 0.000 2.427 252 V HA -0.238 3.871 4.120 -0.017 0.000 0.248 252 V C 2.381 178.518 176.094 0.071 0.000 1.051 252 V CA 1.883 64.181 62.300 -0.003 0.000 1.048 252 V CB -0.696 31.084 31.823 -0.070 0.000 0.666 252 V HN 0.618 nan 8.190 nan 0.000 0.456 253 E N -0.114 120.086 120.200 -0.000 0.000 2.058 253 E HA -0.320 4.019 4.350 -0.017 0.000 0.194 253 E C 2.291 178.920 176.600 0.049 0.000 0.997 253 E CA 1.628 58.034 56.400 0.009 0.000 0.801 253 E CB -0.166 29.508 29.700 -0.043 0.000 0.746 253 E HN 0.647 nan 8.360 nan 0.000 0.450 254 Q N 0.093 119.922 119.800 0.047 0.000 2.061 254 Q HA -0.245 4.085 4.340 -0.017 0.000 0.204 254 Q C 2.113 178.179 176.000 0.111 0.000 0.984 254 Q CA 1.607 57.444 55.803 0.057 0.000 0.846 254 Q CB -0.241 28.524 28.738 0.045 0.000 0.902 254 Q HN 0.348 nan 8.270 nan 0.000 0.421 255 Y N 0.911 121.240 120.300 0.048 0.000 2.114 255 Y HA -0.273 4.263 4.550 -0.024 0.000 0.282 255 Y C 1.853 177.876 175.900 0.206 0.000 1.165 255 Y CA 2.056 60.227 58.100 0.119 0.000 1.148 255 Y CB -0.253 38.212 38.460 0.008 0.000 0.972 255 Y HN 0.139 nan 8.280 nan 0.000 0.504 256 I N 0.044 120.733 120.570 0.199 0.000 2.286 256 I HA -0.319 3.840 4.170 -0.017 0.000 0.248 256 I C 2.457 178.580 176.117 0.009 0.000 1.115 256 I CA 1.418 62.782 61.300 0.107 0.000 1.392 256 I CB -0.480 37.599 38.000 0.132 0.000 1.065 256 I HN 0.236 nan 8.210 nan 0.000 0.418 257 R N 0.399 120.904 120.500 0.008 0.000 2.127 257 R HA -0.165 4.164 4.340 -0.017 0.000 0.238 257 R C 2.042 178.297 176.300 -0.075 0.000 1.134 257 R CA 1.025 57.112 56.100 -0.023 0.000 0.975 257 R CB -0.133 30.160 30.300 -0.013 0.000 0.865 257 R HN 0.451 nan 8.270 nan 0.000 0.447 258 Q N -0.479 119.253 119.800 -0.112 0.000 2.402 258 Q HA 0.030 4.360 4.340 -0.017 0.000 0.206 258 Q C -0.084 175.583 176.000 -0.555 0.000 0.919 258 Q CA 0.866 56.507 55.803 -0.271 0.000 0.923 258 Q CB 0.587 29.177 28.738 -0.246 0.000 1.048 258 Q HN 0.471 nan 8.270 nan 0.000 0.515 259 H N 0.210 119.056 119.070 -0.372 0.000 2.569 259 H HA 0.158 4.701 4.556 -0.021 0.000 0.247 259 H C -1.718 173.512 175.328 -0.163 0.000 1.346 259 H CA -1.598 54.246 56.048 -0.340 0.000 1.502 259 H CB 0.964 30.307 29.762 -0.698 0.000 1.512 259 H HN -0.063 nan 8.280 nan 0.000 0.502 260 P HA -0.205 nan 4.420 nan 0.000 0.218 260 P C 0.459 177.778 177.300 0.033 0.000 1.146 260 P CA 1.199 64.300 63.100 0.002 0.000 0.813 260 P CB 0.537 32.227 31.700 -0.018 0.000 0.778 261 D N 0.512 120.940 120.400 0.046 0.000 2.631 261 D HA 0.180 4.809 4.640 -0.017 0.000 0.227 261 D C -0.682 175.654 176.300 0.060 0.000 1.146 261 D CA -0.058 53.971 54.000 0.047 0.000 1.009 261 D CB -0.647 40.177 40.800 0.040 0.000 1.057 261 D HN -0.040 nan 8.370 nan 0.000 0.509 262 T N 1.031 115.625 114.554 0.067 0.000 2.894 262 T HA 0.444 4.784 4.350 -0.017 0.000 0.309 262 T C -1.412 173.317 174.700 0.048 0.000 1.208 262 T CA -0.735 61.405 62.100 0.068 0.000 1.016 262 T CB 1.548 70.541 68.868 0.209 0.000 1.192 262 T HN 0.131 nan 8.240 nan 0.000 0.491 263 L N 2.893 124.124 121.223 0.013 0.000 2.356 263 L HA 0.844 5.174 4.340 -0.017 0.000 0.277 263 L C -1.684 175.179 176.870 -0.012 0.000 0.996 263 L CA -0.855 53.997 54.840 0.020 0.000 0.822 263 L CB 1.376 43.460 42.059 0.042 0.000 1.256 263 L HN 0.609 nan 8.230 nan 0.000 0.413 264 L N 6.375 127.586 121.223 -0.020 0.000 2.322 264 L HA 0.828 5.157 4.340 -0.017 0.000 0.281 264 L C -1.407 175.392 176.870 -0.118 0.000 1.014 264 L CA -0.293 54.517 54.840 -0.049 0.000 0.815 264 L CB 1.897 43.939 42.059 -0.028 0.000 1.247 264 L HN 0.415 nan 8.230 nan 0.000 0.421 265 V N 5.660 125.488 119.914 -0.142 0.000 2.577 265 V HA 0.618 4.727 4.120 -0.017 0.000 0.303 265 V C -0.746 175.313 176.094 -0.059 0.000 1.042 265 V CA -0.577 61.593 62.300 -0.217 0.000 0.872 265 V CB 2.079 33.658 31.823 -0.405 0.000 0.998 265 V HN 0.588 nan 8.190 nan 0.000 0.423 266 V N 3.820 123.765 119.914 0.050 0.000 2.540 266 V HA 0.856 4.966 4.120 -0.017 0.000 0.302 266 V C -0.041 176.260 176.094 0.344 0.000 1.035 266 V CA -0.147 62.267 62.300 0.190 0.000 0.873 266 V CB 2.013 33.926 31.823 0.150 0.000 0.992 266 V HN 0.973 nan 8.190 nan 0.000 0.428 267 T N 2.338 117.074 114.554 0.303 0.000 2.665 267 T HA 0.799 5.138 4.350 -0.017 0.000 0.303 267 T C -1.401 173.404 174.700 0.174 0.000 1.334 267 T CA 0.286 62.536 62.100 0.250 0.000 1.011 267 T CB 1.869 70.807 68.868 0.117 0.000 1.573 267 T HN 1.109 nan 8.240 nan 0.000 0.492 268 A N 0.682 123.545 122.820 0.071 0.000 2.356 268 A HA 0.659 4.969 4.320 -0.017 0.000 0.323 268 A C 0.511 178.044 177.584 -0.085 0.000 1.119 268 A CA -0.230 51.769 52.037 -0.064 0.000 0.790 268 A CB 1.091 20.024 19.000 -0.111 0.000 1.273 268 A HN 0.884 nan 8.150 nan 0.000 0.452 269 D N -0.031 120.256 120.400 -0.187 0.000 2.289 269 D HA 0.057 4.687 4.640 -0.017 0.000 0.207 269 D C 0.589 176.874 176.300 -0.024 0.000 0.966 269 D CA 1.681 55.638 54.000 -0.071 0.000 0.868 269 D CB -0.133 40.670 40.800 0.006 0.000 0.943 269 D HN 0.750 nan 8.370 nan 0.000 0.514 270 H N -2.817 116.183 119.070 -0.116 0.000 2.864 270 H HA 0.202 4.749 4.556 -0.015 0.000 0.265 270 H C -1.591 173.634 175.328 -0.171 0.000 1.452 270 H CA -0.925 55.039 56.048 -0.140 0.000 1.153 270 H CB 0.024 29.657 29.762 -0.215 0.000 1.792 270 H HN -0.001 nan 8.280 nan 0.000 0.472 271 N N -0.120 118.598 118.700 0.029 0.000 2.492 271 N HA 0.376 5.106 4.740 -0.017 0.000 0.289 271 N C -1.076 174.502 175.510 0.114 0.000 1.133 271 N CA -0.058 53.012 53.050 0.033 0.000 0.961 271 N CB 1.692 40.242 38.487 0.105 0.000 1.186 271 N HN 0.538 nan 8.380 nan 0.000 0.493 272 T N 0.499 115.142 114.554 0.149 0.000 2.886 272 T HA 0.496 4.836 4.350 -0.017 0.000 0.292 272 T C 0.697 175.607 174.700 0.349 0.000 1.012 272 T CA 0.295 62.513 62.100 0.197 0.000 0.982 272 T CB 1.520 70.400 68.868 0.020 0.000 1.018 272 T HN 0.773 nan 8.240 nan 0.000 0.451 273 G N 1.579 110.557 108.800 0.296 0.000 2.284 273 G HA2 -0.111 3.839 3.960 -0.017 0.000 0.261 273 G HA3 -0.111 3.839 3.960 -0.017 0.000 0.261 273 G C 1.056 176.218 174.900 0.436 0.000 0.997 273 G CA 0.632 45.994 45.100 0.436 0.000 0.621 273 G HN 2.134 nan 8.290 nan 0.000 0.534 274 G N -0.983 107.977 108.800 0.267 0.000 2.176 274 G HA2 0.027 3.977 3.960 -0.017 0.000 0.252 274 G HA3 0.027 3.977 3.960 -0.017 0.000 0.252 274 G C 0.499 175.370 174.900 -0.048 0.000 1.024 274 G CA 0.654 45.828 45.100 0.122 0.000 0.755 274 G HN 1.980 nan 8.290 nan 0.000 0.507 275 L N 1.512 122.604 121.223 -0.219 0.000 2.543 275 L HA 0.500 4.829 4.340 -0.017 0.000 0.285 275 L C 0.673 177.191 176.870 -0.587 0.000 1.236 275 L CA 1.032 55.390 54.840 -0.803 0.000 0.871 275 L CB 0.751 42.138 42.059 -1.121 0.000 1.121 275 L HN 1.052 nan 8.230 nan 0.000 0.501 276 S N 4.837 120.150 115.700 -0.645 0.000 2.548 276 S HA 0.579 5.038 4.470 -0.017 0.000 0.276 276 S C -0.497 173.765 174.600 -0.564 0.000 1.129 276 S CA -0.883 57.035 58.200 -0.470 0.000 0.931 276 S CB 0.933 63.951 63.200 -0.304 0.000 1.068 276 S HN 0.544 nan 8.310 nan 0.000 0.480 277 I N 3.328 123.537 120.570 -0.602 0.000 2.260 277 I HA 0.567 4.726 4.170 -0.017 0.000 0.297 277 I C 0.878 176.739 176.117 -0.426 0.000 1.143 277 I CA 0.544 61.331 61.300 -0.854 0.000 1.271 277 I CB -0.147 37.392 38.000 -0.768 0.000 1.461 277 I HN 1.157 nan 8.210 nan 0.000 0.530 278 G N 4.393 113.058 108.800 -0.224 0.000 2.592 278 G HA2 0.393 4.342 3.960 -0.017 0.000 0.685 278 G HA3 0.393 4.342 3.960 -0.017 0.000 0.685 278 G C -1.293 173.584 174.900 -0.039 0.000 1.278 278 G CA -0.411 44.671 45.100 -0.031 0.000 0.822 278 G HN 0.954 nan 8.290 nan 0.000 0.652 279 A N 1.287 124.135 122.820 0.046 0.000 2.586 279 A HA 0.833 5.142 4.320 -0.017 0.000 0.291 279 A C 0.300 177.934 177.584 0.083 0.000 1.062 279 A CA 0.287 52.349 52.037 0.041 0.000 0.666 279 A CB 0.671 19.714 19.000 0.072 0.000 1.281 279 A HN 2.318 nan 8.150 nan 0.000 0.421 280 N N -0.053 118.683 118.700 0.060 0.000 2.725 280 N HA -0.208 4.522 4.740 -0.017 0.000 0.251 280 N C 1.062 176.611 175.510 0.066 0.000 1.031 280 N CA 2.530 55.625 53.050 0.075 0.000 0.720 280 N CB -1.326 37.231 38.487 0.116 0.000 0.930 280 N HN 2.487 nan 8.380 nan 0.000 0.543 281 G N -1.158 107.662 108.800 0.035 0.000 2.189 281 G HA2 -0.344 3.606 3.960 -0.017 0.000 0.267 281 G HA3 -0.344 3.606 3.960 -0.017 0.000 0.267 281 G C -0.170 174.797 174.900 0.111 0.000 0.975 281 G CA 0.663 45.806 45.100 0.071 0.000 0.644 281 G HN 0.486 nan 8.290 nan 0.000 0.537 282 E N -0.173 120.042 120.200 0.026 0.000 2.229 282 E HA 0.361 4.700 4.350 -0.017 0.000 0.283 282 E C -0.432 176.134 176.600 -0.056 0.000 1.030 282 E CA -0.527 55.830 56.400 -0.071 0.000 0.836 282 E CB 0.492 29.973 29.700 -0.364 0.000 1.068 282 E HN 0.453 nan 8.360 nan 0.000 0.401 283 Y N 3.171 123.351 120.300 -0.199 0.000 2.903 283 Y HA 0.049 4.589 4.550 -0.018 0.000 0.387 283 Y C 0.707 176.510 175.900 -0.162 0.000 1.189 283 Y CA -0.328 57.686 58.100 -0.144 0.000 1.856 283 Y CB 0.182 38.577 38.460 -0.107 0.000 1.917 283 Y HN 0.378 nan 8.280 nan 0.000 0.448 284 Q N -1.206 118.544 119.800 -0.083 0.000 2.702 284 Q HA 0.241 4.571 4.340 -0.017 0.000 0.289 284 Q C -2.094 174.008 176.000 0.170 0.000 0.923 284 Q CA -1.144 54.638 55.803 -0.035 0.000 0.787 284 Q CB 1.354 30.011 28.738 -0.136 0.000 1.476 284 Q HN 0.240 nan 8.270 nan 0.000 0.402 285 W N 2.564 123.885 121.300 0.035 0.000 2.587 285 W HA 0.364 5.011 4.660 -0.022 0.000 0.324 285 W C -1.346 175.271 176.519 0.164 0.000 1.008 285 W CA -0.787 56.644 57.345 0.142 0.000 1.265 285 W CB 1.713 31.207 29.460 0.057 0.000 1.328 285 W HN 0.746 nan 8.180 nan 0.000 0.432 286 D N 3.291 123.730 120.400 0.064 0.000 2.455 286 D HA 0.018 4.648 4.640 -0.017 0.000 0.234 286 D C 1.568 177.658 176.300 -0.351 0.000 1.224 286 D CA 0.541 54.488 54.000 -0.089 0.000 0.999 286 D CB 0.547 41.315 40.800 -0.053 0.000 1.072 286 D HN 0.428 nan 8.370 nan 0.000 0.514 287 T N 0.285 114.623 114.554 -0.361 0.000 3.023 287 T HA -0.117 4.222 4.350 -0.017 0.000 0.266 287 T C 1.734 176.278 174.700 -0.260 0.000 1.093 287 T CA 0.521 62.377 62.100 -0.406 0.000 1.129 287 T CB 0.072 68.755 68.868 -0.308 0.000 0.899 287 T HN 0.290 nan 8.240 nan 0.000 0.491 288 K N 0.870 121.162 120.400 -0.180 0.000 2.063 288 K HA -0.069 4.241 4.320 -0.017 0.000 0.208 288 K C 2.284 178.827 176.600 -0.094 0.000 1.048 288 K CA 1.432 57.641 56.287 -0.131 0.000 0.928 288 K CB -0.407 32.041 32.500 -0.086 0.000 0.713 288 K HN 0.455 nan 8.250 nan 0.000 0.442 289 L N 0.844 122.009 121.223 -0.096 0.000 2.027 289 L HA -0.067 4.263 4.340 -0.017 0.000 0.206 289 L C -1.148 175.748 176.870 0.042 0.000 1.074 289 L CA 1.244 56.065 54.840 -0.032 0.000 0.745 289 L CB -0.776 41.204 42.059 -0.132 0.000 0.898 289 L HN 0.118 nan 8.230 nan 0.000 0.433 290 P HA -0.196 nan 4.420 nan 0.000 0.215 290 P C 1.146 178.584 177.300 0.231 0.000 1.157 290 P CA 1.664 64.850 63.100 0.143 0.000 0.868 290 P CB -0.047 31.757 31.700 0.173 0.000 0.788 291 K N -0.911 119.543 120.400 0.091 0.000 2.218 291 K HA -0.083 4.226 4.320 -0.017 0.000 0.205 291 K C 2.170 178.797 176.600 0.045 0.000 1.046 291 K CA 1.519 57.794 56.287 -0.020 0.000 0.933 291 K CB -0.951 31.384 32.500 -0.276 0.000 0.728 291 K HN 0.204 nan 8.250 nan 0.000 0.454 292 G N 0.889 109.718 108.800 0.050 0.000 2.744 292 G HA2 -0.019 3.930 3.960 -0.017 0.000 0.211 292 G HA3 -0.019 3.930 3.960 -0.017 0.000 0.211 292 G C 0.567 175.503 174.900 0.060 0.000 1.143 292 G CA -0.148 44.985 45.100 0.055 0.000 0.788 292 G HN 0.110 nan 8.290 nan 0.000 0.534 293 I N 2.195 122.818 120.570 0.089 0.000 2.379 293 I HA 0.071 4.231 4.170 -0.017 0.000 0.290 293 I C 1.238 177.385 176.117 0.050 0.000 1.063 293 I CA -0.164 61.169 61.300 0.056 0.000 1.351 293 I CB 1.596 39.645 38.000 0.081 0.000 1.410 293 I HN 0.131 nan 8.210 nan 0.000 0.505 294 S N 4.475 120.181 115.700 0.010 0.000 2.554 294 S HA 0.580 5.040 4.470 -0.017 0.000 0.226 294 S C 0.255 174.853 174.600 -0.002 0.000 0.980 294 S CA -0.247 57.961 58.200 0.013 0.000 0.939 294 S CB 0.380 63.578 63.200 -0.003 0.000 0.832 294 S HN 0.684 nan 8.310 nan 0.000 0.486 295 A N 1.300 124.109 122.820 -0.018 0.000 2.609 295 A HA 0.772 5.081 4.320 -0.017 0.000 0.291 295 A C -0.233 177.326 177.584 -0.043 0.000 1.096 295 A CA -0.474 51.544 52.037 -0.032 0.000 0.684 295 A CB 0.754 19.708 19.000 -0.078 0.000 1.282 295 A HN 0.705 nan 8.150 nan 0.000 0.412 296 S N 0.518 116.182 115.700 -0.059 0.000 2.580 296 S HA 0.459 4.918 4.470 -0.017 0.000 0.274 296 S C -2.066 172.476 174.600 -0.097 0.000 1.329 296 S CA -0.754 57.370 58.200 -0.128 0.000 1.036 296 S CB 0.883 63.931 63.200 -0.253 0.000 0.919 296 S HN 0.343 nan 8.310 nan 0.000 0.515 297 P HA -0.104 nan 4.420 nan 0.000 0.217 297 P C 1.476 178.744 177.300 -0.053 0.000 1.148 297 P CA 1.845 64.903 63.100 -0.070 0.000 0.828 297 P CB -0.144 31.510 31.700 -0.076 0.000 0.783 298 A N -0.874 121.906 122.820 -0.067 0.000 1.873 298 A HA -0.181 4.129 4.320 -0.017 0.000 0.215 298 A C 2.516 180.127 177.584 0.044 0.000 1.186 298 A CA 2.136 54.167 52.037 -0.009 0.000 0.616 298 A CB -1.610 17.397 19.000 0.011 0.000 0.823 298 A HN 0.199 nan 8.150 nan 0.000 0.442 299 S N -0.267 115.464 115.700 0.052 0.000 2.356 299 S HA -0.137 4.323 4.470 -0.017 0.000 0.223 299 S C 1.908 176.593 174.600 0.141 0.000 1.032 299 S CA 1.552 59.829 58.200 0.128 0.000 1.005 299 S CB -0.569 62.670 63.200 0.066 0.000 0.867 299 S HN 0.471 nan 8.310 nan 0.000 0.449 300 I N 1.466 122.048 120.570 0.020 0.000 2.286 300 I HA -0.135 4.025 4.170 -0.017 0.000 0.248 300 I C 2.753 178.897 176.117 0.046 0.000 1.115 300 I CA 1.098 62.400 61.300 0.003 0.000 1.392 300 I CB -0.508 37.472 38.000 -0.033 0.000 1.065 300 I HN 0.380 nan 8.210 nan 0.000 0.418 301 A N 0.409 123.241 122.820 0.020 0.000 1.897 301 A HA -0.138 4.172 4.320 -0.017 0.000 0.215 301 A C 2.388 179.968 177.584 -0.005 0.000 1.181 301 A CA 2.039 54.063 52.037 -0.023 0.000 0.620 301 A CB -0.950 18.026 19.000 -0.040 0.000 0.821 301 A HN 0.328 nan 8.150 nan 0.000 0.443 302 T N -0.470 114.113 114.554 0.049 0.000 2.652 302 T HA -0.177 4.162 4.350 -0.017 0.000 0.267 302 T C 1.813 176.516 174.700 0.006 0.000 1.039 302 T CA 2.154 64.267 62.100 0.022 0.000 1.153 302 T CB -0.494 68.398 68.868 0.040 0.000 0.863 302 T HN 0.678 nan 8.240 nan 0.000 0.428 303 H N 1.164 120.232 119.070 -0.005 0.000 2.319 303 H HA 0.109 4.655 4.556 -0.017 0.000 0.299 303 H C 2.445 177.786 175.328 0.022 0.000 1.092 303 H CA 1.449 57.506 56.048 0.016 0.000 1.302 303 H CB -0.673 29.107 29.762 0.030 0.000 1.373 303 H HN 0.392 nan 8.280 nan 0.000 0.497 304 A N 0.456 123.352 122.820 0.127 0.000 1.978 304 A HA -0.144 4.166 4.320 -0.017 0.000 0.220 304 A C 2.335 179.825 177.584 -0.157 0.000 1.170 304 A CA 1.614 53.672 52.037 0.035 0.000 0.636 304 A CB -0.687 18.247 19.000 -0.110 0.000 0.810 304 A HN 0.414 nan 8.150 nan 0.000 0.448 305 I N -0.934 119.548 120.570 -0.146 0.000 2.617 305 I HA -0.122 4.037 4.170 -0.017 0.000 0.256 305 I C 2.615 178.688 176.117 -0.074 0.000 1.167 305 I CA 0.794 61.998 61.300 -0.160 0.000 1.469 305 I CB -0.068 37.854 38.000 -0.130 0.000 1.098 305 I HN 0.344 nan 8.210 nan 0.000 0.436 306 A N 0.644 123.441 122.820 -0.039 0.000 2.132 306 A HA 0.434 4.743 4.320 -0.017 0.000 0.213 306 A C 1.232 178.831 177.584 0.026 0.000 1.154 306 A CA 0.461 52.483 52.037 -0.024 0.000 0.753 306 A CB -0.223 18.736 19.000 -0.069 0.000 0.826 306 A HN 0.267 nan 8.150 nan 0.000 0.469 307 A N -0.122 122.747 122.820 0.083 0.000 2.305 307 A HA 0.530 4.840 4.320 -0.017 0.000 0.322 307 A C 0.183 177.897 177.584 0.216 0.000 1.187 307 A CA -0.435 51.687 52.037 0.142 0.000 0.825 307 A CB 0.552 19.663 19.000 0.185 0.000 1.164 307 A HN 0.142 nan 8.150 nan 0.000 0.498 308 D N 0.828 121.325 120.400 0.161 0.000 2.084 308 D HA -0.084 4.546 4.640 -0.017 0.000 0.194 308 D C -0.032 176.398 176.300 0.218 0.000 0.990 308 D CA 1.690 55.794 54.000 0.174 0.000 0.826 308 D CB 0.044 40.899 40.800 0.092 0.000 0.971 308 D HN 0.692 nan 8.370 nan 0.000 0.453 309 D N 0.255 120.721 120.400 0.110 0.000 2.428 309 D HA 0.060 4.689 4.640 -0.017 0.000 0.221 309 D C 0.784 177.096 176.300 0.021 0.000 1.123 309 D CA -0.528 53.456 54.000 -0.026 0.000 0.869 309 D CB 0.223 40.997 40.800 -0.044 0.000 1.032 309 D HN 0.224 nan 8.370 nan 0.000 0.506 310 W N 3.106 124.410 121.300 0.007 0.000 2.901 310 W HA 0.099 4.748 4.660 -0.018 0.000 0.281 310 W C 1.369 177.886 176.519 -0.002 0.000 1.167 310 W CA -0.274 57.076 57.345 0.009 0.000 1.506 310 W CB -0.484 28.984 29.460 0.014 0.000 0.985 310 W HN 0.379 nan 8.180 nan 0.000 0.590 311 Q N 2.273 121.608 119.800 -0.775 0.000 2.062 311 Q HA -0.242 4.088 4.340 -0.017 0.000 0.209 311 Q C 2.471 178.358 176.000 -0.188 0.000 0.996 311 Q CA 3.465 58.913 55.803 -0.591 0.000 0.859 311 Q CB -0.512 27.787 28.738 -0.733 0.000 0.920 311 Q HN 0.179 nan 8.270 nan 0.000 0.415 312 A N 0.272 122.993 122.820 -0.165 0.000 1.940 312 A HA -0.133 4.177 4.320 -0.017 0.000 0.219 312 A C 2.273 179.832 177.584 -0.040 0.000 1.176 312 A CA 1.705 53.689 52.037 -0.088 0.000 0.631 312 A CB -1.353 17.601 19.000 -0.076 0.000 0.814 312 A HN 0.657 nan 8.150 nan 0.000 0.446 313 G N -0.678 108.125 108.800 0.005 0.000 2.418 313 G HA2 -0.097 3.852 3.960 -0.017 0.000 0.217 313 G HA3 -0.097 3.852 3.960 -0.017 0.000 0.217 313 G C 1.500 176.412 174.900 0.020 0.000 1.158 313 G CA 1.190 46.311 45.100 0.034 0.000 0.771 313 G HN 0.322 nan 8.290 nan 0.000 0.545 314 V N 1.601 121.557 119.914 0.070 0.000 2.343 314 V HA -0.183 3.927 4.120 -0.017 0.000 0.247 314 V C 2.631 178.669 176.094 -0.094 0.000 1.051 314 V CA 1.840 64.162 62.300 0.037 0.000 1.036 314 V CB -0.435 31.491 31.823 0.171 0.000 0.654 314 V HN 0.326 nan 8.190 nan 0.000 0.451 315 N N -0.043 118.594 118.700 -0.104 0.000 2.188 315 N HA -0.195 4.535 4.740 -0.017 0.000 0.184 315 N C 1.892 177.299 175.510 -0.172 0.000 1.018 315 N CA 1.347 54.286 53.050 -0.185 0.000 0.858 315 N CB -0.354 38.066 38.487 -0.112 0.000 0.989 315 N HN 0.616 nan 8.380 nan 0.000 0.426 316 Q N 0.883 120.620 119.800 -0.104 0.000 2.124 316 Q HA -0.120 4.210 4.340 -0.017 0.000 0.202 316 Q C 1.406 177.348 176.000 -0.097 0.000 0.977 316 Q CA 1.256 57.011 55.803 -0.082 0.000 0.850 316 Q CB 0.104 28.810 28.738 -0.054 0.000 0.901 316 Q HN 0.472 nan 8.270 nan 0.000 0.429 317 Q N -0.383 119.348 119.800 -0.115 0.000 2.331 317 Q HA 0.038 4.367 4.340 -0.017 0.000 0.203 317 Q C 2.001 177.916 176.000 -0.142 0.000 0.944 317 Q CA 0.427 56.162 55.803 -0.114 0.000 0.892 317 Q CB 0.340 29.008 28.738 -0.117 0.000 0.983 317 Q HN 0.383 nan 8.270 nan 0.000 0.482 318 L N -1.014 120.057 121.223 -0.254 0.000 2.341 318 L HA 0.095 4.425 4.340 -0.017 0.000 0.214 318 L C 1.314 177.997 176.870 -0.311 0.000 1.115 318 L CA 0.720 55.317 54.840 -0.405 0.000 0.820 318 L CB -0.004 41.498 42.059 -0.928 0.000 0.944 318 L HN 0.439 nan 8.230 nan 0.000 0.452 319 G N 0.457 109.126 108.800 -0.218 0.000 2.176 319 G HA2 -0.306 3.643 3.960 -0.017 0.000 0.253 319 G HA3 -0.306 3.643 3.960 -0.017 0.000 0.253 319 G C 0.084 175.028 174.900 0.073 0.000 0.979 319 G CA 0.283 45.362 45.100 -0.035 0.000 0.641 319 G HN 0.358 nan 8.290 nan 0.000 0.530 320 F N -1.369 118.576 119.950 -0.010 0.000 2.713 320 F HA 0.729 5.245 4.527 -0.018 0.000 0.311 320 F C -1.274 174.522 175.800 -0.006 0.000 1.141 320 F CA -2.220 55.773 58.000 -0.012 0.000 0.939 320 F CB 0.605 39.595 39.000 -0.018 0.000 1.325 320 F HN -0.116 nan 8.300 nan 0.000 0.453 321 D N 1.968 122.525 120.400 0.261 0.000 2.249 321 D HA 0.335 4.965 4.640 -0.017 0.000 0.246 321 D C -0.375 176.090 176.300 0.274 0.000 1.114 321 D CA -0.169 53.919 54.000 0.147 0.000 0.854 321 D CB 2.242 43.091 40.800 0.082 0.000 1.132 321 D HN 0.597 nan 8.370 nan 0.000 0.461 322 V N 2.918 122.939 119.914 0.178 0.000 2.811 322 V HA 0.084 4.194 4.120 -0.017 0.000 0.302 322 V C 0.271 176.441 176.094 0.126 0.000 1.063 322 V CA -0.368 62.060 62.300 0.214 0.000 1.088 322 V CB 0.747 32.659 31.823 0.148 0.000 0.982 322 V HN 0.665 nan 8.190 nan 0.000 0.485 323 N N 3.477 122.244 118.700 0.112 0.000 2.405 323 N HA 0.199 4.928 4.740 -0.017 0.000 0.269 323 N C 1.104 176.648 175.510 0.057 0.000 1.249 323 N CA 0.048 53.138 53.050 0.066 0.000 0.974 323 N CB 0.445 38.962 38.487 0.050 0.000 1.204 323 N HN 0.610 nan 8.380 nan 0.000 0.565 324 S N -1.521 114.203 115.700 0.040 0.000 2.370 324 S HA -0.210 4.250 4.470 -0.017 0.000 0.226 324 S C 1.560 176.188 174.600 0.046 0.000 1.033 324 S CA 1.641 59.862 58.200 0.036 0.000 1.011 324 S CB -1.404 61.811 63.200 0.025 0.000 0.852 324 S HN 0.680 nan 8.310 nan 0.000 0.457 325 T N 2.654 117.236 114.554 0.046 0.000 2.708 325 T HA -0.072 4.268 4.350 -0.017 0.000 0.266 325 T C 1.774 176.512 174.700 0.063 0.000 1.037 325 T CA 1.710 63.839 62.100 0.048 0.000 1.146 325 T CB -0.451 68.442 68.868 0.042 0.000 0.865 325 T HN 0.649 nan 8.240 nan 0.000 0.435 326 E N 0.757 121.001 120.200 0.074 0.000 2.150 326 E HA -0.035 4.305 4.350 -0.017 0.000 0.193 326 E C 2.118 178.785 176.600 0.112 0.000 0.985 326 E CA 0.476 56.932 56.400 0.094 0.000 0.814 326 E CB -0.241 29.529 29.700 0.117 0.000 0.752 326 E HN 0.218 nan 8.360 nan 0.000 0.466 327 L N 1.288 122.574 121.223 0.106 0.000 2.046 327 L HA -0.212 4.117 4.340 -0.017 0.000 0.208 327 L C 2.356 179.316 176.870 0.150 0.000 1.077 327 L CA 1.841 56.757 54.840 0.126 0.000 0.747 327 L CB -0.347 41.753 42.059 0.069 0.000 0.896 327 L HN -0.011 nan 8.230 nan 0.000 0.432 328 Q N -0.586 119.277 119.800 0.105 0.000 2.167 328 Q HA -0.192 4.138 4.340 -0.017 0.000 0.202 328 Q C 2.180 178.237 176.000 0.096 0.000 0.970 328 Q CA 1.666 57.528 55.803 0.099 0.000 0.855 328 Q CB -0.163 28.615 28.738 0.067 0.000 0.911 328 Q HN 0.683 nan 8.270 nan 0.000 0.438 329 Q N -0.666 119.186 119.800 0.087 0.000 2.123 329 Q HA -0.044 4.285 4.340 -0.017 0.000 0.199 329 Q C 1.963 178.002 176.000 0.066 0.000 0.966 329 Q CA 1.185 57.028 55.803 0.068 0.000 0.845 329 Q CB 0.040 28.815 28.738 0.062 0.000 0.907 329 Q HN 0.389 nan 8.270 nan 0.000 0.439 330 L N -0.220 121.067 121.223 0.107 0.000 2.109 330 L HA -0.118 4.212 4.340 -0.017 0.000 0.207 330 L C 2.303 179.198 176.870 0.041 0.000 1.086 330 L CA 0.953 55.842 54.840 0.082 0.000 0.760 330 L CB -0.463 41.716 42.059 0.199 0.000 0.910 330 L HN 0.226 nan 8.230 nan 0.000 0.437 331 T N -0.347 114.321 114.554 0.190 0.000 2.674 331 T HA -0.182 4.158 4.350 -0.017 0.000 0.265 331 T C 1.631 176.366 174.700 0.059 0.000 1.039 331 T CA 1.847 64.069 62.100 0.204 0.000 1.150 331 T CB -0.396 68.623 68.868 0.251 0.000 0.864 331 T HN 0.411 nan 8.240 nan 0.000 0.427 332 N N 1.013 119.743 118.700 0.050 0.000 2.084 332 N HA -0.069 4.660 4.740 -0.017 0.000 0.190 332 N C 2.291 177.790 175.510 -0.017 0.000 1.030 332 N CA 0.921 53.983 53.050 0.019 0.000 0.849 332 N CB -0.221 38.281 38.487 0.025 0.000 1.012 332 N HN 0.341 nan 8.380 nan 0.000 0.423 333 A N 1.787 124.590 122.820 -0.028 0.000 1.908 333 A HA -0.212 4.098 4.320 -0.017 0.000 0.218 333 A C 2.117 179.641 177.584 -0.101 0.000 1.181 333 A CA 1.391 53.396 52.037 -0.054 0.000 0.627 333 A CB -0.653 18.317 19.000 -0.050 0.000 0.818 333 A HN 0.251 nan 8.150 nan 0.000 0.445 334 R N -0.879 119.520 120.500 -0.168 0.000 2.105 334 R HA -0.111 4.219 4.340 -0.017 0.000 0.239 334 R C 2.084 178.287 176.300 -0.163 0.000 1.135 334 R CA 1.936 57.883 56.100 -0.256 0.000 0.967 334 R CB -0.328 29.672 30.300 -0.501 0.000 0.861 334 R HN 0.567 nan 8.270 nan 0.000 0.442 335 M N 0.214 119.753 119.600 -0.101 0.000 2.279 335 M HA -0.152 4.318 4.480 -0.017 0.000 0.264 335 M C 1.690 177.961 176.300 -0.049 0.000 1.062 335 M CA 1.464 56.730 55.300 -0.057 0.000 1.099 335 M CB 0.132 32.718 32.600 -0.022 0.000 1.394 335 M HN 0.178 nan 8.290 nan 0.000 0.426 336 Q N 0.038 119.807 119.800 -0.052 0.000 2.392 336 Q HA 0.262 4.592 4.340 -0.017 0.000 0.203 336 Q C 0.671 176.643 176.000 -0.046 0.000 0.917 336 Q CA 0.554 56.333 55.803 -0.040 0.000 0.939 336 Q CB 0.772 29.492 28.738 -0.031 0.000 1.063 336 Q HN 0.561 nan 8.270 nan 0.000 0.516 337 G N 1.353 110.115 108.800 -0.065 0.000 2.440 337 G HA2 -0.188 3.761 3.960 -0.017 0.000 0.684 337 G HA3 -0.188 3.761 3.960 -0.017 0.000 0.684 337 G C -0.205 174.653 174.900 -0.071 0.000 1.309 337 G CA -0.185 44.878 45.100 -0.062 0.000 0.931 337 G HN 0.021 nan 8.290 nan 0.000 0.612 338 K N -0.147 120.217 120.400 -0.060 0.000 2.032 338 K HA -0.080 4.229 4.320 -0.017 0.000 0.209 338 K C 2.652 179.225 176.600 -0.044 0.000 1.048 338 K CA 2.411 58.666 56.287 -0.055 0.000 0.927 338 K CB -0.439 32.041 32.500 -0.034 0.000 0.712 338 K HN 0.419 nan 8.250 nan 0.000 0.441 339 S N 0.299 115.979 115.700 -0.033 0.000 2.353 339 S HA -0.166 4.294 4.470 -0.017 0.000 0.222 339 S C 2.026 176.605 174.600 -0.035 0.000 1.035 339 S CA 2.098 60.281 58.200 -0.029 0.000 1.025 339 S CB -0.692 62.495 63.200 -0.023 0.000 0.902 339 S HN 0.705 nan 8.310 nan 0.000 0.440 340 T N 0.789 115.320 114.554 -0.038 0.000 2.881 340 T HA -0.018 4.321 4.350 -0.017 0.000 0.270 340 T C 1.701 176.374 174.700 -0.045 0.000 1.068 340 T CA 0.969 63.047 62.100 -0.037 0.000 1.131 340 T CB -0.434 68.414 68.868 -0.035 0.000 0.871 340 T HN 0.175 nan 8.240 nan 0.000 0.479 341 L N 1.481 122.666 121.223 -0.063 0.000 2.072 341 L HA 0.097 4.426 4.340 -0.017 0.000 0.205 341 L C 2.508 179.345 176.870 -0.056 0.000 1.079 341 L CA 1.625 56.418 54.840 -0.079 0.000 0.752 341 L CB -0.740 41.245 42.059 -0.124 0.000 0.906 341 L HN 0.286 nan 8.230 nan 0.000 0.436 342 E N -1.016 119.154 120.200 -0.050 0.000 2.085 342 E HA -0.217 4.123 4.350 -0.017 0.000 0.194 342 E C 2.145 178.720 176.600 -0.041 0.000 0.994 342 E CA 1.617 57.990 56.400 -0.045 0.000 0.801 342 E CB -0.317 29.356 29.700 -0.045 0.000 0.743 342 E HN 0.385 nan 8.360 nan 0.000 0.453 343 V N 1.522 121.412 119.914 -0.039 0.000 2.343 343 V HA -0.289 3.821 4.120 -0.017 0.000 0.247 343 V C 2.371 178.458 176.094 -0.013 0.000 1.051 343 V CA 1.859 64.139 62.300 -0.033 0.000 1.036 343 V CB -0.780 31.025 31.823 -0.029 0.000 0.654 343 V HN 0.332 nan 8.190 nan 0.000 0.451 344 A N -0.351 122.463 122.820 -0.010 0.000 1.902 344 A HA -0.166 4.143 4.320 -0.017 0.000 0.217 344 A C 2.236 179.835 177.584 0.025 0.000 1.181 344 A CA 1.834 53.876 52.037 0.009 0.000 0.623 344 A CB -0.525 18.477 19.000 0.002 0.000 0.818 344 A HN 0.499 nan 8.150 nan 0.000 0.443 345 L N -0.824 120.407 121.223 0.013 0.000 2.017 345 L HA -0.191 4.139 4.340 -0.017 0.000 0.208 345 L C 2.583 179.479 176.870 0.045 0.000 1.073 345 L CA 1.725 56.582 54.840 0.028 0.000 0.745 345 L CB -0.357 41.702 42.059 0.001 0.000 0.894 345 L HN 0.339 nan 8.230 nan 0.000 0.432 346 K N -0.105 120.306 120.400 0.019 0.000 2.148 346 K HA -0.161 4.149 4.320 -0.017 0.000 0.204 346 K C 2.093 178.733 176.600 0.066 0.000 1.050 346 K CA 1.072 57.377 56.287 0.030 0.000 0.942 346 K CB -0.001 32.480 32.500 -0.031 0.000 0.724 346 K HN 0.271 nan 8.250 nan 0.000 0.446 347 K N 0.703 121.136 120.400 0.054 0.000 2.057 347 K HA -0.071 4.239 4.320 -0.017 0.000 0.206 347 K C 2.086 178.732 176.600 0.077 0.000 1.050 347 K CA 1.147 57.475 56.287 0.069 0.000 0.935 347 K CB -0.092 32.439 32.500 0.052 0.000 0.715 347 K HN 0.105 nan 8.250 nan 0.000 0.439 348 I N 1.090 121.711 120.570 0.086 0.000 2.202 348 I HA -0.279 3.881 4.170 -0.017 0.000 0.242 348 I C 2.290 178.468 176.117 0.102 0.000 1.091 348 I CA 1.255 62.617 61.300 0.103 0.000 1.368 348 I CB -0.335 37.763 38.000 0.163 0.000 1.058 348 I HN 0.100 nan 8.210 nan 0.000 0.410 349 I N 0.848 121.505 120.570 0.144 0.000 2.163 349 I HA -0.333 3.826 4.170 -0.017 0.000 0.243 349 I C 2.109 178.272 176.117 0.077 0.000 1.085 349 I CA 1.519 62.904 61.300 0.142 0.000 1.347 349 I CB -0.572 37.518 38.000 0.150 0.000 1.044 349 I HN 0.260 nan 8.210 nan 0.000 0.408 350 D N 0.310 120.782 120.400 0.121 0.000 2.144 350 D HA -0.129 4.501 4.640 -0.017 0.000 0.199 350 D C 2.237 178.567 176.300 0.051 0.000 0.984 350 D CA 1.535 55.627 54.000 0.152 0.000 0.834 350 D CB -0.366 40.587 40.800 0.255 0.000 0.955 350 D HN 0.297 nan 8.370 nan 0.000 0.465 351 T N 0.881 115.442 114.554 0.013 0.000 2.812 351 T HA -0.056 4.283 4.350 -0.017 0.000 0.264 351 T C 1.951 176.501 174.700 -0.250 0.000 1.042 351 T CA 0.607 62.681 62.100 -0.043 0.000 1.140 351 T CB 0.192 69.057 68.868 -0.005 0.000 0.870 351 T HN 0.052 nan 8.240 nan 0.000 0.445 352 R N 1.527 121.861 120.500 -0.278 0.000 2.075 352 R HA -0.010 4.320 4.340 -0.017 0.000 0.232 352 R C 2.796 178.669 176.300 -0.710 0.000 1.126 352 R CA 1.642 57.460 56.100 -0.469 0.000 0.963 352 R CB -0.658 29.377 30.300 -0.442 0.000 0.858 352 R HN 0.539 nan 8.270 nan 0.000 0.435 353 S N -1.304 114.115 115.700 -0.468 0.000 2.524 353 S HA -0.034 4.426 4.470 -0.017 0.000 0.216 353 S C 0.107 174.607 174.600 -0.168 0.000 0.987 353 S CA -0.317 57.658 58.200 -0.375 0.000 0.909 353 S CB -0.214 62.877 63.200 -0.182 0.000 0.781 353 S HN 0.435 nan 8.310 nan 0.000 0.521 354 Y N 0.631 121.003 120.300 0.120 0.000 3.568 354 Y HA -0.194 4.345 4.550 -0.019 0.000 0.220 354 Y C -0.017 176.034 175.900 0.251 0.000 1.319 354 Y CA 0.360 58.558 58.100 0.164 0.000 1.629 354 Y CB -2.703 35.856 38.460 0.165 0.000 1.515 354 Y HN 0.226 nan 8.280 nan 0.000 0.613 355 T N 0.568 115.301 114.554 0.297 0.000 2.767 355 T HA 0.635 4.974 4.350 -0.017 0.000 0.284 355 T C 0.761 175.450 174.700 -0.019 0.000 0.973 355 T CA -0.005 62.211 62.100 0.192 0.000 0.996 355 T CB 1.579 70.624 68.868 0.294 0.000 0.927 355 T HN 0.554 nan 8.240 nan 0.000 0.456 356 G N 1.723 110.371 108.800 -0.254 0.000 2.471 356 G HA2 0.716 4.665 3.960 -0.017 0.000 0.332 356 G HA3 0.716 4.665 3.960 -0.017 0.000 0.332 356 G C -1.815 172.762 174.900 -0.537 0.000 1.176 356 G CA -0.855 44.115 45.100 -0.218 0.000 0.949 356 G HN 0.678 nan 8.290 nan 0.000 0.488 357 W N -1.338 119.966 121.300 0.007 0.000 3.137 357 W HA 0.474 5.124 4.660 -0.017 0.000 0.324 357 W C 0.618 177.148 176.519 0.018 0.000 1.253 357 W CA -0.266 57.084 57.345 0.008 0.000 1.183 357 W CB 1.935 31.410 29.460 0.025 0.000 1.424 357 W HN 0.684 nan 8.180 nan 0.000 0.566 358 T N -3.376 111.339 114.554 0.270 0.000 2.975 358 T HA 0.352 4.691 4.350 -0.017 0.000 0.261 358 T C 0.088 174.883 174.700 0.157 0.000 0.984 358 T CA 0.532 62.731 62.100 0.166 0.000 0.911 358 T CB 0.717 69.650 68.868 0.109 0.000 1.127 358 T HN 0.462 nan 8.240 nan 0.000 0.514 359 T N 0.443 115.114 114.554 0.194 0.000 2.775 359 T HA 0.446 4.785 4.350 -0.017 0.000 0.320 359 T C -0.007 174.773 174.700 0.133 0.000 1.597 359 T CA 0.177 62.362 62.100 0.141 0.000 1.022 359 T CB 1.352 70.299 68.868 0.132 0.000 1.485 359 T HN 0.107 nan 8.240 nan 0.000 0.494 360 S N 0.524 116.281 115.700 0.095 0.000 2.556 360 S HA 0.442 4.901 4.470 -0.017 0.000 0.216 360 S C 1.059 175.792 174.600 0.221 0.000 0.970 360 S CA 0.386 58.644 58.200 0.097 0.000 0.912 360 S CB 0.163 63.393 63.200 0.050 0.000 0.790 360 S HN 0.976 nan 8.310 nan 0.000 0.504 361 G N 0.338 109.240 108.800 0.171 0.000 3.019 361 G HA2 0.568 4.518 3.960 -0.017 0.000 0.152 361 G HA3 0.568 4.518 3.960 -0.017 0.000 0.152 361 G C -0.748 174.274 174.900 0.203 0.000 1.320 361 G CA -0.833 44.368 45.100 0.169 0.000 1.013 361 G HN 0.515 nan 8.290 nan 0.000 0.593 362 H N -1.446 117.689 119.070 0.109 0.000 2.615 362 H HA 0.599 5.145 4.556 -0.016 0.000 0.346 362 H C -0.163 175.225 175.328 0.099 0.000 1.200 362 H CA -0.461 55.640 56.048 0.088 0.000 1.264 362 H CB 2.142 31.909 29.762 0.008 0.000 1.699 362 H HN 0.640 nan 8.280 nan 0.000 0.567 363 T N -2.146 112.558 114.554 0.249 0.000 2.883 363 T HA 0.352 4.691 4.350 -0.017 0.000 0.296 363 T C 0.878 175.670 174.700 0.153 0.000 1.117 363 T CA -0.658 61.545 62.100 0.171 0.000 1.006 363 T CB 1.546 70.499 68.868 0.140 0.000 1.191 363 T HN 0.665 nan 8.240 nan 0.000 0.508 364 G N 0.223 109.101 108.800 0.131 0.000 3.141 364 G HA2 0.321 4.271 3.960 -0.017 0.000 0.218 364 G HA3 0.321 4.271 3.960 -0.017 0.000 0.218 364 G C 0.546 175.504 174.900 0.096 0.000 1.170 364 G CA 0.107 45.285 45.100 0.129 0.000 0.769 364 G HN 0.860 nan 8.290 nan 0.000 0.546 365 V N 1.195 121.153 119.914 0.074 0.000 2.788 365 V HA 0.067 4.177 4.120 -0.017 0.000 0.307 365 V C -0.143 175.979 176.094 0.047 0.000 1.069 365 V CA -0.468 61.861 62.300 0.048 0.000 1.173 365 V CB 0.631 32.475 31.823 0.035 0.000 0.925 365 V HN 0.221 nan 8.190 nan 0.000 0.492 366 D N 3.810 124.229 120.400 0.032 0.000 2.423 366 D HA 0.314 4.943 4.640 -0.017 0.000 0.238 366 D C 0.112 176.415 176.300 0.006 0.000 1.142 366 D CA 0.493 54.506 54.000 0.021 0.000 0.884 366 D CB 1.320 42.127 40.800 0.012 0.000 1.199 366 D HN 0.682 nan 8.370 nan 0.000 0.438 367 V N -0.778 119.132 119.914 -0.007 0.000 3.093 367 V HA 0.487 4.597 4.120 -0.017 0.000 0.320 367 V C -0.028 176.035 176.094 -0.051 0.000 1.093 367 V CA -0.983 61.307 62.300 -0.017 0.000 1.016 367 V CB 1.268 33.081 31.823 -0.017 0.000 1.096 367 V HN 0.356 nan 8.190 nan 0.000 0.452 368 Q N 0.404 120.158 119.800 -0.076 0.000 2.312 368 Q HA 0.683 5.012 4.340 -0.017 0.000 0.236 368 Q C -1.086 174.713 176.000 -0.336 0.000 0.965 368 Q CA -0.580 55.059 55.803 -0.274 0.000 0.894 368 Q CB 1.913 30.383 28.738 -0.448 0.000 1.225 368 Q HN 0.685 nan 8.270 nan 0.000 0.478 369 V N 2.652 122.276 119.914 -0.483 0.000 2.444 369 V HA 0.475 4.584 4.120 -0.017 0.000 0.294 369 V C -1.072 174.748 176.094 -0.457 0.000 1.022 369 V CA -0.620 61.510 62.300 -0.282 0.000 0.850 369 V CB 0.617 32.399 31.823 -0.069 0.000 0.992 369 V HN 0.539 nan 8.190 nan 0.000 0.426 370 F N 2.426 122.393 119.950 0.029 0.000 2.538 370 F HA 0.943 5.461 4.527 -0.014 0.000 0.325 370 F C 0.357 176.117 175.800 -0.067 0.000 1.066 370 F CA -0.661 57.350 58.000 0.020 0.000 0.946 370 F CB 2.207 41.243 39.000 0.061 0.000 1.199 370 F HN 0.632 nan 8.300 nan 0.000 0.473 371 A N 2.760 125.658 122.820 0.130 0.000 2.604 371 A HA 0.825 5.135 4.320 -0.017 0.000 0.295 371 A C -1.690 175.919 177.584 0.042 0.000 1.067 371 A CA -0.648 51.391 52.037 0.002 0.000 0.683 371 A CB 2.147 21.091 19.000 -0.093 0.000 1.281 371 A HN 0.878 nan 8.150 nan 0.000 0.407 372 M N 1.388 120.997 119.600 0.016 0.000 2.421 372 M HA 0.645 5.114 4.480 -0.017 0.000 0.287 372 M C -0.284 176.040 176.300 0.041 0.000 1.183 372 M CA 0.961 56.281 55.300 0.033 0.000 0.916 372 M CB 2.262 34.872 32.600 0.017 0.000 1.701 372 M HN 2.603 nan 8.290 nan 0.000 0.470 373 G N 3.796 112.627 108.800 0.052 0.000 2.381 373 G HA2 0.010 3.959 3.960 -0.017 0.000 0.672 373 G HA3 0.010 3.959 3.960 -0.017 0.000 0.672 373 G C -3.068 171.870 174.900 0.063 0.000 1.324 373 G CA -0.716 44.417 45.100 0.056 0.000 0.975 373 G HN 0.500 nan 8.290 nan 0.000 0.593 374 P HA -0.003 nan 4.420 nan 0.000 0.216 374 P C 1.785 179.125 177.300 0.067 0.000 1.153 374 P CA 2.673 65.804 63.100 0.051 0.000 0.858 374 P CB 0.131 31.855 31.700 0.040 0.000 0.789 375 A N -1.163 121.713 122.820 0.094 0.000 2.370 375 A HA 0.436 4.745 4.320 -0.017 0.000 0.238 375 A C 1.957 179.673 177.584 0.219 0.000 1.289 375 A CA 0.596 52.709 52.037 0.127 0.000 0.885 375 A CB -1.028 18.056 19.000 0.140 0.000 0.961 375 A HN 0.135 nan 8.150 nan 0.000 0.499 376 A N 0.488 123.420 122.820 0.187 0.000 1.917 376 A HA -0.243 4.067 4.320 -0.017 0.000 0.219 376 A C 1.738 179.483 177.584 0.268 0.000 1.182 376 A CA 2.035 54.212 52.037 0.234 0.000 0.633 376 A CB -0.524 18.555 19.000 0.133 0.000 0.819 376 A HN 0.503 nan 8.150 nan 0.000 0.448 377 D N -0.557 119.931 120.400 0.146 0.000 2.378 377 D HA -0.026 4.603 4.640 -0.017 0.000 0.222 377 D C 1.566 177.884 176.300 0.031 0.000 0.980 377 D CA 0.431 54.485 54.000 0.090 0.000 0.907 377 D CB -0.234 40.594 40.800 0.046 0.000 0.899 377 D HN 0.488 nan 8.370 nan 0.000 0.527 378 L N -0.750 120.456 121.223 -0.029 0.000 2.275 378 L HA -0.053 4.276 4.340 -0.017 0.000 0.215 378 L C 0.787 177.383 176.870 -0.458 0.000 1.119 378 L CA 0.478 55.139 54.840 -0.298 0.000 0.790 378 L CB -0.231 41.521 42.059 -0.511 0.000 0.919 378 L HN 0.094 nan 8.230 nan 0.000 0.443 379 F N 0.292 120.251 119.950 0.016 0.000 2.668 379 F HA 0.144 4.663 4.527 -0.014 0.000 0.297 379 F C 1.201 177.004 175.800 0.004 0.000 1.124 379 F CA -0.755 57.255 58.000 0.016 0.000 1.353 379 F CB -0.326 38.688 39.000 0.024 0.000 0.992 379 F HN -0.007 nan 8.300 nan 0.000 0.524 380 K N 0.004 120.463 120.400 0.097 0.000 2.202 380 K HA 0.646 4.956 4.320 -0.017 0.000 0.264 380 K C 0.875 177.498 176.600 0.038 0.000 1.010 380 K CA 0.113 56.438 56.287 0.063 0.000 0.940 380 K CB 0.784 33.308 32.500 0.040 0.000 0.983 380 K HN 0.242 nan 8.250 nan 0.000 0.475 381 G N 1.374 110.190 108.800 0.026 0.000 2.598 381 G HA2 -0.358 3.591 3.960 -0.017 0.000 0.244 381 G HA3 -0.358 3.591 3.960 -0.017 0.000 0.244 381 G C -0.774 174.140 174.900 0.023 0.000 1.302 381 G CA 0.202 45.313 45.100 0.019 0.000 0.903 381 G HN 1.112 nan 8.290 nan 0.000 0.575 382 N N 0.913 119.629 118.700 0.027 0.000 2.524 382 N HA 0.572 5.301 4.740 -0.017 0.000 0.283 382 N C 0.008 175.558 175.510 0.067 0.000 1.142 382 N CA 0.618 53.689 53.050 0.035 0.000 0.984 382 N CB 0.632 39.139 38.487 0.033 0.000 1.155 382 N HN 0.984 nan 8.380 nan 0.000 0.467 383 Q N 0.584 120.426 119.800 0.069 0.000 2.633 383 Q HA 0.238 4.567 4.340 -0.017 0.000 0.289 383 Q C -1.883 174.087 176.000 -0.050 0.000 0.940 383 Q CA -0.956 54.926 55.803 0.132 0.000 0.785 383 Q CB 0.791 29.645 28.738 0.194 0.000 1.467 383 Q HN 0.595 nan 8.270 nan 0.000 0.401 384 D N -0.168 120.003 120.400 -0.383 0.000 2.283 384 D HA 0.116 4.745 4.640 -0.017 0.000 0.248 384 D C 1.100 177.166 176.300 -0.390 0.000 1.072 384 D CA 0.049 53.733 54.000 -0.527 0.000 0.929 384 D CB 0.981 41.291 40.800 -0.816 0.000 1.182 384 D HN 0.679 nan 8.370 nan 0.000 0.433 385 N N 0.467 118.995 118.700 -0.287 0.000 2.272 385 N HA -0.262 4.468 4.740 -0.017 0.000 0.185 385 N C 1.287 176.734 175.510 -0.106 0.000 1.014 385 N CA 1.359 54.322 53.050 -0.145 0.000 0.870 385 N CB -0.402 38.010 38.487 -0.125 0.000 0.975 385 N HN 0.505 nan 8.380 nan 0.000 0.433 386 T N -1.863 112.579 114.554 -0.187 0.000 2.915 386 T HA -0.131 4.208 4.350 -0.017 0.000 0.269 386 T C 1.456 176.178 174.700 0.036 0.000 1.071 386 T CA 1.040 63.084 62.100 -0.093 0.000 1.132 386 T CB -0.835 67.957 68.868 -0.127 0.000 0.878 386 T HN 0.474 nan 8.240 nan 0.000 0.479 387 H N 0.550 119.594 119.070 -0.044 0.000 2.457 387 H HA 0.173 4.718 4.556 -0.018 0.000 0.294 387 H C 2.064 177.405 175.328 0.021 0.000 1.064 387 H CA 0.941 56.969 56.048 -0.033 0.000 1.330 387 H CB -0.192 29.549 29.762 -0.036 0.000 1.395 387 H HN 0.345 nan 8.280 nan 0.000 0.541 388 I N 0.756 121.452 120.570 0.209 0.000 2.315 388 I HA -0.228 3.931 4.170 -0.017 0.000 0.248 388 I C 2.750 179.029 176.117 0.270 0.000 1.117 388 I CA 0.764 62.253 61.300 0.314 0.000 1.404 388 I CB -0.222 37.924 38.000 0.243 0.000 1.071 388 I HN 0.292 nan 8.210 nan 0.000 0.419 389 A N 0.694 123.603 122.820 0.149 0.000 1.873 389 A HA -0.197 4.112 4.320 -0.017 0.000 0.215 389 A C 2.212 179.848 177.584 0.087 0.000 1.186 389 A CA 1.496 53.596 52.037 0.105 0.000 0.616 389 A CB -0.571 18.450 19.000 0.036 0.000 0.823 389 A HN 0.411 nan 8.150 nan 0.000 0.442 390 E N -0.419 119.811 120.200 0.051 0.000 2.118 390 E HA -0.233 4.107 4.350 -0.017 0.000 0.195 390 E C 2.050 178.653 176.600 0.003 0.000 0.992 390 E CA 1.446 57.850 56.400 0.007 0.000 0.804 390 E CB -0.124 29.555 29.700 -0.035 0.000 0.741 390 E HN 0.339 nan 8.360 nan 0.000 0.458 391 K N 0.534 120.937 120.400 0.004 0.000 2.025 391 K HA -0.018 4.291 4.320 -0.017 0.000 0.207 391 K C 1.991 178.638 176.600 0.078 0.000 1.049 391 K CA 1.218 57.461 56.287 -0.074 0.000 0.933 391 K CB -0.149 32.111 32.500 -0.400 0.000 0.714 391 K HN 0.087 nan 8.250 nan 0.000 0.438 392 M N -0.442 119.301 119.600 0.238 0.000 2.117 392 M HA -0.147 4.323 4.480 -0.017 0.000 0.262 392 M C 2.118 178.492 176.300 0.123 0.000 1.065 392 M CA 1.608 57.050 55.300 0.236 0.000 1.114 392 M CB -0.315 32.423 32.600 0.230 0.000 1.361 392 M HN 0.113 nan 8.290 nan 0.000 0.408 393 M N -0.223 119.433 119.600 0.093 0.000 2.213 393 M HA -0.145 4.324 4.480 -0.017 0.000 0.263 393 M C 2.294 178.618 176.300 0.039 0.000 1.062 393 M CA 1.764 57.101 55.300 0.061 0.000 1.105 393 M CB -0.583 32.048 32.600 0.050 0.000 1.385 393 M HN 0.374 nan 8.290 nan 0.000 0.417 394 S N 0.164 115.879 115.700 0.024 0.000 2.507 394 S HA -0.052 4.407 4.470 -0.017 0.000 0.235 394 S C 1.522 176.128 174.600 0.011 0.000 0.988 394 S CA 0.714 58.916 58.200 0.004 0.000 0.944 394 S CB -0.289 62.895 63.200 -0.027 0.000 0.762 394 S HN 0.323 nan 8.310 nan 0.000 0.526 395 L N 0.446 121.687 121.223 0.030 0.000 2.529 395 L HA 0.456 4.785 4.340 -0.017 0.000 0.223 395 L C 0.427 177.310 176.870 0.021 0.000 1.113 395 L CA 0.202 55.060 54.840 0.029 0.000 0.861 395 L CB -0.855 41.234 42.059 0.050 0.000 1.012 395 L HN 0.274 nan 8.230 nan 0.000 0.461 396 L N 0.101 121.339 121.223 0.025 0.000 2.473 396 L HA 0.178 4.508 4.340 -0.017 0.000 0.268 396 L C -1.626 175.255 176.870 0.018 0.000 1.215 396 L CA -1.339 53.514 54.840 0.021 0.000 0.823 396 L CB -0.786 41.292 42.059 0.032 0.000 1.099 396 L HN -0.056 nan 8.230 nan 0.000 0.483 397 P HA 0.011 nan 4.420 nan 0.000 0.266 397 P C -0.985 176.326 177.300 0.018 0.000 1.193 397 P CA -0.355 62.755 63.100 0.017 0.000 0.770 397 P CB 0.151 31.863 31.700 0.020 0.000 0.836 398 K N 3.317 123.726 120.400 0.015 0.000 2.527 398 K HA -0.038 4.272 4.320 -0.017 0.000 0.278 398 K C 1.090 177.700 176.600 0.016 0.000 0.981 398 K CA 0.035 56.331 56.287 0.014 0.000 1.009 398 K CB -0.303 32.203 32.500 0.011 0.000 0.895 398 K HN 0.224 nan 8.250 nan 0.000 0.493 399 V N 2.384 122.307 119.914 0.015 0.000 2.252 399 V HA -0.379 3.731 4.120 -0.017 0.000 0.255 399 V C 0.756 176.859 176.094 0.016 0.000 1.071 399 V CA 2.387 64.697 62.300 0.016 0.000 1.050 399 V CB -0.612 31.220 31.823 0.015 0.000 0.654 399 V HN 0.958 nan 8.190 nan 0.000 0.448 400 N N 0.000 118.708 118.700 0.014 0.000 1.763 400 N HA 0.000 4.730 4.740 -0.017 0.000 0.220 400 N CA 0.000 53.058 53.050 0.013 0.000 0.885 400 N CB 0.000 38.494 38.487 0.011 0.000 1.341 400 N HN 0.000 nan 8.380 nan 0.000 0.667