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 2pbi_1_A DATA FIRST_RESID 7 DATA SEQUENCE GQQYRPRMAF LQKIEALVKD MQNPETGVRM HNQRVLVTSV PHAMTGGDVL DATA SEQUENCE QWITQRLWIS NLEAQNLGNF IVKYGYIYPL QDPKNLILKP DSSLYRFQTP DATA SEQUENCE YFWPTQQWPA EDTDYAIYLA KRNIKKKGIL EEYEKENYDF LNKKINYKWD DATA SEQUENCE FVIMQAKEQY RTGKERNKAD RYALDCQEKA YWLVHRSPPG MNNVLDYGLD DATA SEQUENCE RVTNPNEVKK QTVTAVRKEI MYYQQALMRS TVKSSVSLGG IVKYSEQFSS DATA SEQUENCE NDAIMSGCLP SNPWITDDTQ FWDLNAKLVE IPTKMRVERW AFNFSELIRD DATA SEQUENCE PKGRQSFQYF LKKEFSGENL GFWEACEDLK YGDQSKVKEK AEEIYKLFLA DATA SEQUENCE PGARRWINID GKTMDITVKG LRHPHRYVLD AAQTHIYMLM KKDSYARYLK DATA SEQUENCE SPIYKEMLAK AIEPQ 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.951 3.960 -0.014 0.000 0.244 7 G C 0.000 174.902 174.900 0.003 0.000 0.946 7 G CA 0.000 45.102 45.100 0.004 0.000 0.502 8 Q N 0.318 120.116 119.800 -0.003 0.000 2.330 8 Q HA 0.651 4.982 4.340 -0.014 0.000 0.269 8 Q C 0.171 176.128 176.000 -0.071 0.000 1.022 8 Q CA -0.255 55.547 55.803 -0.002 0.000 0.796 8 Q CB 2.555 31.316 28.738 0.038 0.000 1.271 8 Q HN 0.571 nan 8.270 nan 0.000 0.450 9 Q N 0.820 120.501 119.800 -0.199 0.000 2.378 9 Q HA 0.193 4.524 4.340 -0.014 0.000 0.229 9 Q C -0.611 175.045 176.000 -0.573 0.000 0.882 9 Q CA 0.398 55.906 55.803 -0.492 0.000 0.936 9 Q CB 0.909 29.120 28.738 -0.879 0.000 1.092 9 Q HN 0.559 nan 8.270 nan 0.000 0.535 10 Y N 0.283 120.580 120.300 -0.006 0.000 2.393 10 Y HA 0.421 4.962 4.550 -0.015 0.000 0.341 10 Y C -0.096 175.747 175.900 -0.095 0.000 0.988 10 Y CA -1.252 56.815 58.100 -0.056 0.000 1.078 10 Y CB 1.128 39.544 38.460 -0.073 0.000 1.203 10 Y HN -0.215 nan 8.280 nan 0.000 0.453 11 R N 3.940 124.423 120.500 -0.029 0.000 2.623 11 R HA 0.146 4.477 4.340 -0.014 0.000 0.271 11 R C -2.346 173.806 176.300 -0.247 0.000 1.043 11 R CA -1.380 54.545 56.100 -0.291 0.000 1.083 11 R CB -0.038 30.043 30.300 -0.365 0.000 0.974 11 R HN 0.357 nan 8.270 nan 0.000 0.436 12 P HA 0.052 nan 4.420 nan 0.000 0.274 12 P C -0.675 176.531 177.300 -0.156 0.000 1.256 12 P CA -0.292 62.709 63.100 -0.164 0.000 0.795 12 P CB 0.605 32.245 31.700 -0.101 0.000 1.038 13 R N 0.768 121.209 120.500 -0.097 0.000 2.698 13 R HA 0.190 4.522 4.340 -0.014 0.000 0.266 13 R C 0.324 176.587 176.300 -0.062 0.000 1.026 13 R CA 0.581 56.628 56.100 -0.089 0.000 1.102 13 R CB -0.129 30.134 30.300 -0.062 0.000 0.978 13 R HN 0.537 nan 8.270 nan 0.000 0.436 14 M N 2.298 121.836 119.600 -0.104 0.000 2.067 14 M HA 0.185 4.657 4.480 -0.014 0.000 0.214 14 M C 0.374 176.520 176.300 -0.257 0.000 0.891 14 M CA -0.192 55.032 55.300 -0.127 0.000 0.697 14 M CB 1.883 34.332 32.600 -0.253 0.000 1.616 14 M HN 0.775 nan 8.290 nan 0.000 0.354 15 A N 1.081 123.850 122.820 -0.086 0.000 2.070 15 A HA -0.121 4.191 4.320 -0.014 0.000 0.220 15 A C 1.692 179.209 177.584 -0.111 0.000 1.159 15 A CA 1.482 53.467 52.037 -0.088 0.000 0.656 15 A CB -0.670 18.316 19.000 -0.022 0.000 0.800 15 A HN 0.861 nan 8.150 nan 0.000 0.453 16 F N -0.505 119.378 119.950 -0.112 0.000 2.269 16 F HA -0.059 4.460 4.527 -0.012 0.000 0.301 16 F C 1.553 177.241 175.800 -0.188 0.000 1.082 16 F CA 1.028 58.933 58.000 -0.159 0.000 1.360 16 F CB -0.735 38.143 39.000 -0.204 0.000 1.041 16 F HN 0.105 nan 8.300 nan 0.000 0.512 17 L N 0.439 121.113 121.223 -0.915 0.000 1.994 17 L HA -0.218 4.113 4.340 -0.014 0.000 0.208 17 L C 3.019 179.712 176.870 -0.296 0.000 1.071 17 L CA 1.842 56.303 54.840 -0.632 0.000 0.745 17 L CB -1.030 40.682 42.059 -0.579 0.000 0.892 17 L HN 0.309 nan 8.230 nan 0.000 0.431 18 Q N 1.128 120.799 119.800 -0.215 0.000 2.112 18 Q HA -0.260 4.071 4.340 -0.014 0.000 0.206 18 Q C 2.045 177.972 176.000 -0.122 0.000 0.987 18 Q CA 1.895 57.628 55.803 -0.117 0.000 0.858 18 Q CB -0.020 28.669 28.738 -0.082 0.000 0.905 18 Q HN 0.517 nan 8.270 nan 0.000 0.420 19 K N -0.092 120.232 120.400 -0.127 0.000 2.097 19 K HA -0.035 4.277 4.320 -0.014 0.000 0.205 19 K C 2.319 178.831 176.600 -0.146 0.000 1.050 19 K CA 1.238 57.468 56.287 -0.095 0.000 0.938 19 K CB -0.071 32.398 32.500 -0.050 0.000 0.718 19 K HN 0.242 nan 8.250 nan 0.000 0.442 20 I N 1.415 121.838 120.570 -0.245 0.000 2.179 20 I HA -0.259 3.902 4.170 -0.014 0.000 0.242 20 I C 2.078 177.871 176.117 -0.540 0.000 1.088 20 I CA 1.402 62.442 61.300 -0.434 0.000 1.357 20 I CB -0.268 37.285 38.000 -0.745 0.000 1.051 20 I HN 0.189 nan 8.210 nan 0.000 0.409 21 E N 0.980 120.870 120.200 -0.516 0.000 2.085 21 E HA -0.243 4.098 4.350 -0.014 0.000 0.194 21 E C 2.328 178.830 176.600 -0.164 0.000 0.994 21 E CA 1.429 57.595 56.400 -0.390 0.000 0.801 21 E CB -0.217 29.395 29.700 -0.146 0.000 0.743 21 E HN 0.529 nan 8.360 nan 0.000 0.453 22 A N 0.759 123.516 122.820 -0.106 0.000 1.902 22 A HA -0.177 4.134 4.320 -0.014 0.000 0.217 22 A C 2.095 179.670 177.584 -0.015 0.000 1.181 22 A CA 1.033 53.050 52.037 -0.033 0.000 0.623 22 A CB -0.458 18.532 19.000 -0.017 0.000 0.818 22 A HN 0.151 nan 8.150 nan 0.000 0.443 23 L N -0.317 120.883 121.223 -0.037 0.000 2.027 23 L HA -0.100 4.231 4.340 -0.014 0.000 0.206 23 L C 2.587 179.430 176.870 -0.045 0.000 1.074 23 L CA 1.537 56.402 54.840 0.042 0.000 0.745 23 L CB -0.694 41.384 42.059 0.032 0.000 0.898 23 L HN 0.201 nan 8.230 nan 0.000 0.433 24 V N -0.184 119.641 119.914 -0.149 0.000 2.343 24 V HA -0.293 3.818 4.120 -0.014 0.000 0.247 24 V C 2.665 178.639 176.094 -0.199 0.000 1.051 24 V CA 1.766 63.967 62.300 -0.165 0.000 1.036 24 V CB -0.712 30.991 31.823 -0.199 0.000 0.654 24 V HN 0.477 nan 8.190 nan 0.000 0.451 25 K N 0.113 120.458 120.400 -0.093 0.000 2.063 25 K HA -0.245 4.066 4.320 -0.014 0.000 0.208 25 K C 1.830 178.387 176.600 -0.072 0.000 1.048 25 K CA 2.088 58.339 56.287 -0.060 0.000 0.928 25 K CB -0.467 32.043 32.500 0.017 0.000 0.713 25 K HN 0.443 nan 8.250 nan 0.000 0.442 26 D N 0.760 121.157 120.400 -0.005 0.000 2.123 26 D HA -0.170 4.461 4.640 -0.014 0.000 0.196 26 D C 2.019 178.294 176.300 -0.043 0.000 0.992 26 D CA 1.320 55.390 54.000 0.116 0.000 0.833 26 D CB -0.188 40.831 40.800 0.365 0.000 0.954 26 D HN 0.313 nan 8.370 nan 0.000 0.455 27 M N 0.008 119.336 119.600 -0.453 0.000 2.279 27 M HA -0.155 4.317 4.480 -0.014 0.000 0.264 27 M C 1.742 177.785 176.300 -0.428 0.000 1.062 27 M CA 1.278 56.068 55.300 -0.851 0.000 1.099 27 M CB -0.123 32.074 32.600 -0.672 0.000 1.394 27 M HN -0.030 nan 8.290 nan 0.000 0.426 28 Q N -0.125 119.435 119.800 -0.399 0.000 2.360 28 Q HA 0.091 4.422 4.340 -0.014 0.000 0.202 28 Q C 0.366 176.280 176.000 -0.143 0.000 0.915 28 Q CA -0.301 55.293 55.803 -0.349 0.000 0.943 28 Q CB 0.058 28.505 28.738 -0.485 0.000 1.064 28 Q HN 0.375 nan 8.270 nan 0.000 0.511 29 N N 2.133 120.787 118.700 -0.076 0.000 2.412 29 N HA -0.046 4.685 4.740 -0.014 0.000 0.258 29 N C -1.684 173.839 175.510 0.022 0.000 1.236 29 N CA -0.737 52.314 53.050 0.001 0.000 0.882 29 N CB 1.036 39.562 38.487 0.064 0.000 1.066 29 N HN 0.013 nan 8.380 nan 0.000 0.465 30 P HA -0.104 nan 4.420 nan 0.000 0.220 30 P C 0.299 177.631 177.300 0.053 0.000 1.148 30 P CA 1.350 64.469 63.100 0.030 0.000 0.803 30 P CB 0.454 32.165 31.700 0.019 0.000 0.782 31 E N -0.673 119.564 120.200 0.062 0.000 2.251 31 E HA 0.018 4.359 4.350 -0.014 0.000 0.194 31 E C 1.464 178.125 176.600 0.103 0.000 0.964 31 E CA 1.379 57.821 56.400 0.071 0.000 0.868 31 E CB -0.341 29.393 29.700 0.056 0.000 0.828 31 E HN 0.389 nan 8.360 nan 0.000 0.481 32 T N -2.244 112.393 114.554 0.137 0.000 3.111 32 T HA 0.336 4.678 4.350 -0.014 0.000 0.284 32 T C 0.900 175.829 174.700 0.382 0.000 0.983 32 T CA 0.056 62.282 62.100 0.210 0.000 0.900 32 T CB 0.570 69.546 68.868 0.181 0.000 1.132 32 T HN 0.051 nan 8.240 nan 0.000 0.531 33 G N 1.414 110.363 108.800 0.248 0.000 2.553 33 G HA2 0.501 4.453 3.960 -0.014 0.000 0.278 33 G HA3 0.501 4.453 3.960 -0.014 0.000 0.278 33 G C -0.240 174.697 174.900 0.062 0.000 1.349 33 G CA -0.581 44.587 45.100 0.113 0.000 1.037 33 G HN 0.334 nan 8.290 nan 0.000 0.508 34 V N 0.353 120.102 119.914 -0.275 0.000 2.673 34 V HA 0.083 4.195 4.120 -0.014 0.000 0.303 34 V C 1.266 177.413 176.094 0.089 0.000 1.046 34 V CA -0.169 62.083 62.300 -0.079 0.000 1.126 34 V CB 0.802 32.537 31.823 -0.145 0.000 0.934 34 V HN 0.723 nan 8.190 nan 0.000 0.487 35 R N 4.829 125.416 120.500 0.145 0.000 2.538 35 R HA 0.119 4.451 4.340 -0.014 0.000 0.282 35 R C -0.184 176.212 176.300 0.161 0.000 1.009 35 R CA 0.065 56.258 56.100 0.155 0.000 1.063 35 R CB 0.215 30.614 30.300 0.165 0.000 0.945 35 R HN 0.598 nan 8.270 nan 0.000 0.414 36 M N 2.748 122.463 119.600 0.192 0.000 2.753 36 M HA 0.312 4.783 4.480 -0.014 0.000 0.299 36 M C -0.008 176.505 176.300 0.354 0.000 1.219 36 M CA -0.463 54.975 55.300 0.231 0.000 0.900 36 M CB 1.408 34.147 32.600 0.233 0.000 1.628 36 M HN 0.648 nan 8.290 nan 0.000 0.502 37 H N 0.009 119.136 119.070 0.095 0.000 2.533 37 H HA 0.362 4.910 4.556 -0.014 0.000 0.343 37 H C -0.388 174.912 175.328 -0.047 0.000 1.160 37 H CA -0.731 55.335 56.048 0.030 0.000 1.218 37 H CB 1.426 31.192 29.762 0.006 0.000 1.566 37 H HN 0.603 nan 8.280 nan 0.000 0.522 38 N N 1.049 119.733 118.700 -0.026 0.000 2.307 38 N HA -0.037 4.694 4.740 -0.014 0.000 0.230 38 N C -0.476 174.895 175.510 -0.232 0.000 1.297 38 N CA 0.334 53.304 53.050 -0.134 0.000 0.884 38 N CB 0.571 39.006 38.487 -0.088 0.000 1.115 38 N HN 0.423 nan 8.380 nan 0.000 0.436 39 Q N 1.008 120.630 119.800 -0.296 0.000 2.589 39 Q HA 0.169 4.500 4.340 -0.014 0.000 0.245 39 Q C -0.033 175.910 176.000 -0.094 0.000 0.931 39 Q CA -0.298 55.380 55.803 -0.210 0.000 0.730 39 Q CB 1.533 30.086 28.738 -0.309 0.000 1.315 39 Q HN 0.526 nan 8.270 nan 0.000 0.469 40 R N 0.216 120.686 120.500 -0.049 0.000 2.148 40 R HA 0.033 4.364 4.340 -0.014 0.000 0.223 40 R C 1.005 177.302 176.300 -0.006 0.000 1.088 40 R CA 0.501 56.588 56.100 -0.022 0.000 0.985 40 R CB 0.417 30.709 30.300 -0.015 0.000 0.880 40 R HN 0.209 nan 8.270 nan 0.000 0.451 41 V N 2.254 122.169 119.914 0.000 0.000 2.432 41 V HA 0.124 4.236 4.120 -0.014 0.000 0.275 41 V C -0.437 175.668 176.094 0.018 0.000 1.043 41 V CA -0.663 61.645 62.300 0.013 0.000 0.925 41 V CB 1.107 32.946 31.823 0.026 0.000 0.985 41 V HN -0.007 nan 8.190 nan 0.000 0.466 42 L N 7.970 129.206 121.223 0.021 0.000 2.485 42 L HA 0.321 4.652 4.340 -0.014 0.000 0.279 42 L C -0.201 176.693 176.870 0.040 0.000 1.124 42 L CA 0.850 55.709 54.840 0.032 0.000 0.888 42 L CB 0.761 42.835 42.059 0.024 0.000 1.217 42 L HN 0.514 nan 8.230 nan 0.000 0.464 43 V N 4.009 123.962 119.914 0.066 0.000 2.376 43 V HA 0.271 4.382 4.120 -0.014 0.000 0.287 43 V C 0.931 177.082 176.094 0.095 0.000 1.015 43 V CA 0.040 62.387 62.300 0.079 0.000 0.834 43 V CB 1.294 33.178 31.823 0.101 0.000 1.001 43 V HN 0.846 nan 8.190 nan 0.000 0.428 44 T N -0.647 113.947 114.554 0.065 0.000 3.044 44 T HA -0.032 4.310 4.350 -0.014 0.000 0.250 44 T C 1.492 176.220 174.700 0.048 0.000 1.081 44 T CA 0.828 62.960 62.100 0.053 0.000 1.040 44 T CB 0.172 69.057 68.868 0.028 0.000 0.962 44 T HN 0.653 nan 8.240 nan 0.000 0.506 45 S N 0.880 116.616 115.700 0.061 0.000 2.517 45 S HA 0.398 4.859 4.470 -0.014 0.000 0.214 45 S C 0.577 175.226 174.600 0.082 0.000 0.991 45 S CA 0.053 58.286 58.200 0.055 0.000 0.906 45 S CB -0.295 62.938 63.200 0.055 0.000 0.789 45 S HN 0.753 nan 8.310 nan 0.000 0.513 46 V N -2.150 117.833 119.914 0.114 0.000 3.159 46 V HA 0.734 4.845 4.120 -0.014 0.000 0.308 46 V C -3.029 173.155 176.094 0.150 0.000 1.190 46 V CA -2.515 59.878 62.300 0.155 0.000 1.037 46 V CB 1.170 33.122 31.823 0.214 0.000 1.060 46 V HN 0.020 nan 8.190 nan 0.000 0.437 47 P HA 0.298 nan 4.420 nan 0.000 0.274 47 P C -0.230 177.202 177.300 0.220 0.000 1.256 47 P CA -0.120 63.065 63.100 0.142 0.000 0.795 47 P CB 0.254 32.069 31.700 0.190 0.000 1.038 48 H N -1.110 118.024 119.070 0.106 0.000 2.836 48 H HA 0.285 4.832 4.556 -0.015 0.000 0.368 48 H C 0.678 176.039 175.328 0.054 0.000 1.164 48 H CA -0.705 55.396 56.048 0.089 0.000 1.425 48 H CB 0.546 30.368 29.762 0.101 0.000 1.414 48 H HN 0.522 nan 8.280 nan 0.000 0.614 49 A N 2.856 125.758 122.820 0.136 0.000 2.272 49 A HA 0.534 4.845 4.320 -0.014 0.000 0.275 49 A C 0.077 177.598 177.584 -0.106 0.000 1.096 49 A CA -0.481 51.544 52.037 -0.020 0.000 0.822 49 A CB 0.487 19.456 19.000 -0.052 0.000 1.088 49 A HN 0.747 nan 8.150 nan 0.000 0.495 50 M N -0.409 119.053 119.600 -0.230 0.000 2.578 50 M HA 0.570 5.042 4.480 -0.014 0.000 0.276 50 M C -0.477 175.659 176.300 -0.273 0.000 1.245 50 M CA -0.494 54.619 55.300 -0.312 0.000 0.871 50 M CB 1.632 34.115 32.600 -0.195 0.000 1.722 50 M HN 0.730 nan 8.290 nan 0.000 0.473 51 T N -1.137 113.261 114.554 -0.261 0.000 2.913 51 T HA 0.490 4.831 4.350 -0.014 0.000 0.287 51 T C 1.133 175.826 174.700 -0.013 0.000 1.008 51 T CA -0.014 62.045 62.100 -0.067 0.000 1.067 51 T CB 1.325 70.184 68.868 -0.014 0.000 0.996 51 T HN 0.898 nan 8.240 nan 0.000 0.513 52 G N 1.142 109.990 108.800 0.081 0.000 2.440 52 G HA2 -0.045 3.906 3.960 -0.014 0.000 0.218 52 G HA3 -0.045 3.906 3.960 -0.014 0.000 0.218 52 G C 1.545 176.396 174.900 -0.082 0.000 1.154 52 G CA 0.613 45.624 45.100 -0.148 0.000 0.767 52 G HN 1.040 nan 8.290 nan 0.000 0.552 53 G N 0.640 109.440 108.800 0.001 0.000 2.418 53 G HA2 -0.182 3.769 3.960 -0.014 0.000 0.217 53 G HA3 -0.182 3.769 3.960 -0.014 0.000 0.217 53 G C 1.487 176.408 174.900 0.035 0.000 1.158 53 G CA 1.289 46.401 45.100 0.020 0.000 0.771 53 G HN 0.332 nan 8.290 nan 0.000 0.545 54 D N 0.109 120.533 120.400 0.040 0.000 2.144 54 D HA -0.066 4.565 4.640 -0.014 0.000 0.200 54 D C 2.803 179.157 176.300 0.089 0.000 0.978 54 D CA 0.597 54.642 54.000 0.076 0.000 0.833 54 D CB -0.290 40.558 40.800 0.080 0.000 0.961 54 D HN 0.207 nan 8.370 nan 0.000 0.470 55 V N 1.123 121.036 119.914 -0.000 0.000 2.295 55 V HA -0.206 3.905 4.120 -0.014 0.000 0.246 55 V C 2.687 178.840 176.094 0.099 0.000 1.049 55 V CA 1.101 63.400 62.300 -0.003 0.000 1.024 55 V CB -0.465 31.252 31.823 -0.176 0.000 0.648 55 V HN 0.196 nan 8.190 nan 0.000 0.447 56 L N -0.450 120.794 121.223 0.034 0.000 2.046 56 L HA -0.240 4.091 4.340 -0.014 0.000 0.208 56 L C 2.691 179.618 176.870 0.095 0.000 1.077 56 L CA 1.765 56.636 54.840 0.051 0.000 0.747 56 L CB -0.512 41.549 42.059 0.004 0.000 0.896 56 L HN 0.364 nan 8.230 nan 0.000 0.432 57 Q N -0.530 119.333 119.800 0.105 0.000 2.084 57 Q HA -0.267 4.064 4.340 -0.014 0.000 0.202 57 Q C 1.922 178.014 176.000 0.152 0.000 0.978 57 Q CA 1.983 57.850 55.803 0.107 0.000 0.844 57 Q CB -0.506 28.295 28.738 0.105 0.000 0.898 57 Q HN 0.484 nan 8.270 nan 0.000 0.426 58 W N 0.150 121.472 121.300 0.036 0.000 2.335 58 W HA -0.172 4.474 4.660 -0.024 0.000 0.311 58 W C 1.633 178.184 176.519 0.053 0.000 1.213 58 W CA 1.846 59.223 57.345 0.053 0.000 1.274 58 W CB -0.232 29.264 29.460 0.060 0.000 1.148 58 W HN 0.187 nan 8.180 nan 0.000 0.498 59 I N -0.226 120.571 120.570 0.378 0.000 2.179 59 I HA -0.371 3.790 4.170 -0.014 0.000 0.242 59 I C 2.381 178.498 176.117 -0.000 0.000 1.088 59 I CA 1.908 63.328 61.300 0.200 0.000 1.357 59 I CB -1.178 36.959 38.000 0.227 0.000 1.051 59 I HN -0.086 nan 8.210 nan 0.000 0.409 60 T N 0.125 114.685 114.554 0.011 0.000 2.684 60 T HA -0.213 4.128 4.350 -0.014 0.000 0.267 60 T C 1.927 176.612 174.700 -0.026 0.000 1.036 60 T CA 1.281 63.358 62.100 -0.038 0.000 1.148 60 T CB -0.160 68.681 68.868 -0.045 0.000 0.863 60 T HN 0.306 nan 8.240 nan 0.000 0.436 61 Q N 0.412 120.199 119.800 -0.022 0.000 2.049 61 Q HA 0.035 4.366 4.340 -0.014 0.000 0.198 61 Q C 2.536 178.504 176.000 -0.054 0.000 0.971 61 Q CA 1.177 57.008 55.803 0.046 0.000 0.833 61 Q CB -0.365 28.364 28.738 -0.014 0.000 0.896 61 Q HN 0.353 nan 8.270 nan 0.000 0.434 62 R N 0.850 121.137 120.500 -0.355 0.000 2.081 62 R HA -0.047 4.284 4.340 -0.014 0.000 0.235 62 R C 1.901 178.090 176.300 -0.185 0.000 1.131 62 R CA 1.332 57.147 56.100 -0.475 0.000 0.960 62 R CB -0.387 29.241 30.300 -1.119 0.000 0.856 62 R HN 0.222 nan 8.270 nan 0.000 0.436 63 L N -1.286 119.881 121.223 -0.094 0.000 2.585 63 L HA 0.132 4.463 4.340 -0.014 0.000 0.226 63 L C 0.065 177.014 176.870 0.131 0.000 1.113 63 L CA -0.278 54.567 54.840 0.007 0.000 0.876 63 L CB -0.142 41.916 42.059 -0.001 0.000 1.072 63 L HN 0.396 nan 8.230 nan 0.000 0.468 64 W N 3.227 124.466 121.300 -0.102 0.000 6.010 64 W HA -0.228 4.434 4.660 0.003 0.000 0.428 64 W C -0.805 175.684 176.519 -0.048 0.000 1.718 64 W CA 0.192 57.494 57.345 -0.072 0.000 1.002 64 W CB -0.943 28.477 29.460 -0.065 0.000 2.937 64 W HN 0.182 nan 8.180 nan 0.000 1.351 65 I N -0.093 120.336 120.570 -0.235 0.000 3.174 65 I HA 0.603 4.764 4.170 -0.014 0.000 0.313 65 I C 0.681 176.641 176.117 -0.262 0.000 1.155 65 I CA -0.691 60.478 61.300 -0.219 0.000 0.977 65 I CB 1.523 39.471 38.000 -0.087 0.000 1.248 65 I HN 0.015 nan 8.210 nan 0.000 0.453 66 S N 1.344 116.925 115.700 -0.199 0.000 2.576 66 S HA 0.014 4.475 4.470 -0.014 0.000 0.272 66 S C 0.871 175.403 174.600 -0.114 0.000 1.352 66 S CA 0.060 58.161 58.200 -0.166 0.000 1.021 66 S CB 0.761 63.891 63.200 -0.118 0.000 0.887 66 S HN 0.933 nan 8.310 nan 0.000 0.542 67 N N 0.331 118.973 118.700 -0.097 0.000 2.149 67 N HA -0.155 4.576 4.740 -0.014 0.000 0.188 67 N C 1.547 177.034 175.510 -0.039 0.000 1.019 67 N CA 1.251 54.264 53.050 -0.061 0.000 0.857 67 N CB -0.364 38.092 38.487 -0.052 0.000 0.997 67 N HN 0.613 nan 8.380 nan 0.000 0.426 68 L N 2.017 123.216 121.223 -0.040 0.000 2.017 68 L HA -0.091 4.240 4.340 -0.014 0.000 0.208 68 L C 2.430 179.294 176.870 -0.010 0.000 1.073 68 L CA 1.723 56.549 54.840 -0.023 0.000 0.745 68 L CB -0.921 41.123 42.059 -0.025 0.000 0.894 68 L HN 0.223 nan 8.230 nan 0.000 0.432 69 E N -1.112 119.076 120.200 -0.019 0.000 2.072 69 E HA -0.194 4.148 4.350 -0.014 0.000 0.191 69 E C 2.104 178.712 176.600 0.013 0.000 0.985 69 E CA 0.984 57.382 56.400 -0.003 0.000 0.801 69 E CB -0.087 29.601 29.700 -0.021 0.000 0.750 69 E HN 0.547 nan 8.360 nan 0.000 0.452 70 A N 0.702 123.520 122.820 -0.002 0.000 1.933 70 A HA -0.246 4.065 4.320 -0.014 0.000 0.218 70 A C 2.109 179.710 177.584 0.028 0.000 1.175 70 A CA 1.715 53.762 52.037 0.017 0.000 0.628 70 A CB -0.594 18.407 19.000 0.002 0.000 0.814 70 A HN 0.288 nan 8.150 nan 0.000 0.444 71 Q N 0.470 120.277 119.800 0.011 0.000 2.050 71 Q HA -0.207 4.124 4.340 -0.014 0.000 0.202 71 Q C 1.889 177.903 176.000 0.023 0.000 0.980 71 Q CA 2.335 58.141 55.803 0.004 0.000 0.840 71 Q CB -0.520 28.213 28.738 -0.009 0.000 0.898 71 Q HN 0.694 nan 8.270 nan 0.000 0.424 72 N N -0.815 117.916 118.700 0.053 0.000 2.043 72 N HA -0.171 4.560 4.740 -0.014 0.000 0.193 72 N C 1.488 177.145 175.510 0.245 0.000 1.037 72 N CA 1.438 54.563 53.050 0.124 0.000 0.851 72 N CB -0.393 38.182 38.487 0.147 0.000 1.027 72 N HN 0.341 nan 8.380 nan 0.000 0.422 73 L N 0.178 121.515 121.223 0.190 0.000 2.046 73 L HA 0.093 4.424 4.340 -0.014 0.000 0.208 73 L C 2.103 179.086 176.870 0.190 0.000 1.077 73 L CA 2.158 57.125 54.840 0.211 0.000 0.747 73 L CB -1.243 40.883 42.059 0.112 0.000 0.896 73 L HN 0.265 nan 8.230 nan 0.000 0.432 74 G N -0.721 108.140 108.800 0.101 0.000 2.440 74 G HA2 -0.324 3.627 3.960 -0.014 0.000 0.218 74 G HA3 -0.324 3.627 3.960 -0.014 0.000 0.218 74 G C 1.438 176.350 174.900 0.019 0.000 1.154 74 G CA 0.872 45.997 45.100 0.042 0.000 0.767 74 G HN 0.464 nan 8.290 nan 0.000 0.552 75 N N 0.540 119.236 118.700 -0.008 0.000 2.104 75 N HA -0.082 4.649 4.740 -0.014 0.000 0.190 75 N C 1.874 177.307 175.510 -0.129 0.000 1.024 75 N CA 0.903 53.886 53.050 -0.113 0.000 0.853 75 N CB -0.541 37.811 38.487 -0.224 0.000 1.008 75 N HN 0.391 nan 8.380 nan 0.000 0.424 76 F N 1.167 121.145 119.950 0.047 0.000 2.186 76 F HA 0.030 4.548 4.527 -0.015 0.000 0.299 76 F C 2.214 178.157 175.800 0.237 0.000 1.090 76 F CA 0.496 58.568 58.000 0.121 0.000 1.307 76 F CB -0.321 38.766 39.000 0.144 0.000 1.019 76 F HN -0.022 nan 8.300 nan 0.000 0.489 77 I N -0.758 120.005 120.570 0.321 0.000 2.264 77 I HA -0.281 3.880 4.170 -0.014 0.000 0.248 77 I C 2.169 178.468 176.117 0.304 0.000 1.111 77 I CA 0.926 62.391 61.300 0.276 0.000 1.382 77 I CB -0.583 37.491 38.000 0.124 0.000 1.060 77 I HN -0.044 nan 8.210 nan 0.000 0.418 78 V N 0.757 120.774 119.914 0.172 0.000 2.323 78 V HA -0.230 3.882 4.120 -0.014 0.000 0.244 78 V C 2.364 178.531 176.094 0.122 0.000 1.041 78 V CA 1.699 64.089 62.300 0.150 0.000 1.025 78 V CB -0.623 31.252 31.823 0.087 0.000 0.656 78 V HN 0.365 nan 8.190 nan 0.000 0.451 79 K N -0.805 119.613 120.400 0.029 0.000 2.097 79 K HA -0.166 4.145 4.320 -0.014 0.000 0.206 79 K C 1.978 178.504 176.600 -0.123 0.000 1.049 79 K CA 1.752 57.971 56.287 -0.113 0.000 0.933 79 K CB -0.282 32.044 32.500 -0.291 0.000 0.717 79 K HN 0.507 nan 8.250 nan 0.000 0.442 80 Y N -0.228 120.162 120.300 0.150 0.000 2.546 80 Y HA 0.018 4.558 4.550 -0.017 0.000 0.287 80 Y C 1.430 177.361 175.900 0.052 0.000 1.158 80 Y CA 0.557 58.756 58.100 0.165 0.000 1.307 80 Y CB 0.695 39.406 38.460 0.417 0.000 1.036 80 Y HN 0.278 nan 8.280 nan 0.000 0.532 81 G N -1.237 107.697 108.800 0.223 0.000 2.132 81 G HA2 -0.350 3.601 3.960 -0.014 0.000 0.234 81 G HA3 -0.350 3.601 3.960 -0.014 0.000 0.234 81 G C 0.449 175.492 174.900 0.238 0.000 0.989 81 G CA 0.279 45.492 45.100 0.188 0.000 0.676 81 G HN 0.486 nan 8.290 nan 0.000 0.522 82 Y N -0.194 120.257 120.300 0.252 0.000 2.395 82 Y HA 0.418 4.959 4.550 -0.016 0.000 0.293 82 Y C 1.774 177.883 175.900 0.349 0.000 1.123 82 Y CA 1.072 59.290 58.100 0.197 0.000 1.227 82 Y CB 0.354 38.768 38.460 -0.076 0.000 1.012 82 Y HN 0.355 nan 8.280 nan 0.000 0.552 83 I N -0.382 120.431 120.570 0.404 0.000 2.647 83 I HA 0.255 4.416 4.170 -0.014 0.000 0.295 83 I C -1.367 174.938 176.117 0.313 0.000 1.078 83 I CA -1.325 60.111 61.300 0.226 0.000 1.048 83 I CB 2.280 40.294 38.000 0.023 0.000 1.239 83 I HN -0.125 nan 8.210 nan 0.000 0.421 84 Y N 4.916 125.361 120.300 0.243 0.000 2.524 84 Y HA 0.745 5.286 4.550 -0.014 0.000 0.347 84 Y C -3.087 172.891 175.900 0.131 0.000 1.005 84 Y CA -3.081 55.145 58.100 0.210 0.000 1.025 84 Y CB 1.301 39.844 38.460 0.138 0.000 1.275 84 Y HN 0.208 nan 8.280 nan 0.000 0.460 85 P HA 0.210 nan 4.420 nan 0.000 0.278 85 P C 0.117 177.325 177.300 -0.153 0.000 1.238 85 P CA -0.392 62.411 63.100 -0.494 0.000 0.794 85 P CB 2.153 33.600 31.700 -0.421 0.000 0.955 86 L N -0.225 120.844 121.223 -0.257 0.000 2.375 86 L HA 0.069 4.401 4.340 -0.014 0.000 0.215 86 L C 1.278 178.111 176.870 -0.061 0.000 1.108 86 L CA 0.877 55.677 54.840 -0.066 0.000 0.830 86 L CB -0.311 41.705 42.059 -0.071 0.000 0.959 86 L HN 0.397 nan 8.230 nan 0.000 0.457 87 Q N -0.624 119.101 119.800 -0.124 0.000 2.458 87 Q HA 0.161 4.492 4.340 -0.014 0.000 0.282 87 Q C -0.762 175.192 176.000 -0.077 0.000 1.106 87 Q CA -0.633 55.122 55.803 -0.080 0.000 0.814 87 Q CB 2.039 30.732 28.738 -0.076 0.000 1.425 87 Q HN -0.036 nan 8.270 nan 0.000 0.437 88 D N 1.071 121.447 120.400 -0.041 0.000 2.697 88 D HA -0.139 4.493 4.640 -0.014 0.000 0.235 88 D C -1.503 174.788 176.300 -0.014 0.000 1.167 88 D CA 0.363 54.349 54.000 -0.024 0.000 0.656 88 D CB -0.156 40.629 40.800 -0.025 0.000 1.025 88 D HN 0.333 nan 8.370 nan 0.000 0.419 89 P HA -0.150 nan 4.420 nan 0.000 0.222 89 P C 1.157 178.475 177.300 0.031 0.000 1.147 89 P CA 0.708 63.822 63.100 0.024 0.000 0.790 89 P CB 0.188 31.914 31.700 0.043 0.000 0.780 90 K N -0.655 119.758 120.400 0.022 0.000 2.439 90 K HA -0.022 4.289 4.320 -0.014 0.000 0.197 90 K C 0.743 177.340 176.600 -0.005 0.000 1.041 90 K CA 0.312 56.606 56.287 0.011 0.000 0.970 90 K CB -0.370 32.135 32.500 0.008 0.000 0.773 90 K HN 0.059 nan 8.250 nan 0.000 0.479 91 N N 1.702 120.403 118.700 0.002 0.000 2.645 91 N HA 0.078 4.809 4.740 -0.014 0.000 0.233 91 N C -0.666 174.856 175.510 0.020 0.000 1.058 91 N CA -0.057 52.993 53.050 -0.001 0.000 0.942 91 N CB 0.141 38.630 38.487 0.003 0.000 1.210 91 N HN 0.017 nan 8.380 nan 0.000 0.512 92 L N 5.418 126.640 121.223 -0.002 0.000 2.480 92 L HA 0.286 4.617 4.340 -0.014 0.000 0.243 92 L C 0.292 177.154 176.870 -0.014 0.000 1.315 92 L CA -0.206 54.641 54.840 0.011 0.000 1.231 92 L CB -0.937 41.103 42.059 -0.031 0.000 1.444 92 L HN 0.426 nan 8.230 nan 0.000 0.409 93 I N -1.685 118.906 120.570 0.035 0.000 3.042 93 I HA 0.483 4.644 4.170 -0.014 0.000 0.310 93 I C -0.906 175.251 176.117 0.065 0.000 1.117 93 I CA -1.278 60.024 61.300 0.004 0.000 1.003 93 I CB 2.393 40.385 38.000 -0.014 0.000 1.228 93 I HN -0.045 nan 8.210 nan 0.000 0.443 94 L N 3.745 124.943 121.223 -0.042 0.000 2.270 94 L HA 0.429 4.760 4.340 -0.014 0.000 0.286 94 L C -0.239 176.589 176.870 -0.070 0.000 1.059 94 L CA 0.023 54.755 54.840 -0.181 0.000 0.839 94 L CB 0.161 42.059 42.059 -0.269 0.000 1.221 94 L HN 0.520 nan 8.230 nan 0.000 0.431 95 K N 6.819 127.263 120.400 0.074 0.000 2.368 95 K HA 0.253 4.564 4.320 -0.014 0.000 0.282 95 K C -2.059 174.563 176.600 0.037 0.000 1.035 95 K CA -1.448 54.889 56.287 0.083 0.000 0.973 95 K CB 0.470 33.057 32.500 0.147 0.000 0.957 95 K HN 0.409 nan 8.250 nan 0.000 0.474 96 P HA -0.002 nan 4.420 nan 0.000 0.225 96 P C -1.463 175.855 177.300 0.029 0.000 1.768 96 P CA 0.141 63.247 63.100 0.010 0.000 0.943 96 P CB -0.147 31.555 31.700 0.003 0.000 1.936 97 D N -1.684 118.745 120.400 0.049 0.000 2.946 97 D HA 0.065 4.697 4.640 -0.014 0.000 0.337 97 D C 0.695 177.038 176.300 0.071 0.000 1.332 97 D CA -0.555 53.478 54.000 0.055 0.000 0.935 97 D CB -0.380 40.449 40.800 0.049 0.000 1.440 97 D HN -0.165 nan 8.370 nan 0.000 0.540 98 S N -1.078 114.662 115.700 0.066 0.000 2.607 98 S HA 0.117 4.579 4.470 -0.014 0.000 0.224 98 S C 0.262 174.898 174.600 0.061 0.000 0.969 98 S CA -0.354 57.891 58.200 0.074 0.000 0.927 98 S CB -0.834 62.410 63.200 0.075 0.000 0.772 98 S HN 0.431 nan 8.310 nan 0.000 0.533 99 S N 1.941 117.683 115.700 0.069 0.000 2.558 99 S HA 0.244 4.705 4.470 -0.014 0.000 0.293 99 S C 0.098 174.710 174.600 0.020 0.000 1.292 99 S CA -0.207 58.009 58.200 0.026 0.000 1.063 99 S CB 0.187 63.420 63.200 0.054 0.000 0.831 99 S HN 0.450 nan 8.310 nan 0.000 0.499 100 L N 3.042 124.180 121.223 -0.141 0.000 2.325 100 L HA 0.560 4.891 4.340 -0.014 0.000 0.279 100 L C -0.856 175.773 176.870 -0.402 0.000 1.054 100 L CA -0.560 54.182 54.840 -0.163 0.000 0.804 100 L CB 0.565 42.544 42.059 -0.133 0.000 1.200 100 L HN 0.627 nan 8.230 nan 0.000 0.436 101 Y N 1.092 121.260 120.300 -0.221 0.000 2.581 101 Y HA 0.618 5.160 4.550 -0.013 0.000 0.345 101 Y C -0.287 175.360 175.900 -0.422 0.000 1.036 101 Y CA -0.954 56.961 58.100 -0.308 0.000 1.042 101 Y CB 2.074 40.353 38.460 -0.301 0.000 1.289 101 Y HN 0.405 nan 8.280 nan 0.000 0.471 102 R N 0.669 120.863 120.500 -0.510 0.000 2.795 102 R HA 0.499 4.830 4.340 -0.014 0.000 0.275 102 R C -1.698 174.303 176.300 -0.497 0.000 0.981 102 R CA -1.103 54.693 56.100 -0.506 0.000 0.917 102 R CB 1.988 32.023 30.300 -0.441 0.000 1.202 102 R HN 0.502 nan 8.270 nan 0.000 0.469 103 F N 1.517 121.437 119.950 -0.050 0.000 2.495 103 F HA 0.050 4.570 4.527 -0.011 0.000 0.365 103 F C 1.129 177.114 175.800 0.308 0.000 1.090 103 F CA 0.013 58.098 58.000 0.141 0.000 1.235 103 F CB 0.689 39.791 39.000 0.171 0.000 1.119 103 F HN 0.258 nan 8.300 nan 0.000 0.562 104 Q N 2.107 122.342 119.800 0.724 0.000 2.373 104 Q HA 0.085 4.416 4.340 -0.014 0.000 0.255 104 Q C 0.010 176.351 176.000 0.569 0.000 0.980 104 Q CA -0.014 56.253 55.803 0.774 0.000 0.882 104 Q CB 1.078 30.291 28.738 0.793 0.000 1.249 104 Q HN 0.640 nan 8.270 nan 0.000 0.438 105 T N 4.384 119.137 114.554 0.331 0.000 2.919 105 T HA 0.214 4.555 4.350 -0.014 0.000 0.302 105 T C -1.799 172.647 174.700 -0.423 0.000 1.031 105 T CA -1.579 60.517 62.100 -0.007 0.000 1.127 105 T CB 0.462 69.308 68.868 -0.037 0.000 0.952 105 T HN 0.546 nan 8.240 nan 0.000 0.540 106 P HA -0.104 nan 4.420 nan 0.000 0.218 106 P C 0.889 177.774 177.300 -0.691 0.000 1.146 106 P CA 0.915 63.091 63.100 -1.540 0.000 0.813 106 P CB -0.133 30.879 31.700 -1.146 0.000 0.778 107 Y N -0.916 119.035 120.300 -0.582 0.000 2.298 107 Y HA -0.133 4.408 4.550 -0.015 0.000 0.287 107 Y C 1.302 176.888 175.900 -0.522 0.000 1.164 107 Y CA 1.498 59.273 58.100 -0.543 0.000 1.229 107 Y CB -0.607 37.435 38.460 -0.696 0.000 0.977 107 Y HN -0.084 nan 8.280 nan 0.000 0.538 108 F N -1.071 118.724 119.950 -0.257 0.000 2.684 108 F HA 0.111 4.629 4.527 -0.014 0.000 0.298 108 F C -0.111 175.788 175.800 0.166 0.000 1.120 108 F CA -1.126 56.673 58.000 -0.335 0.000 1.332 108 F CB -0.006 38.849 39.000 -0.243 0.000 0.986 108 F HN -0.060 nan 8.300 nan 0.000 0.524 109 W N 2.748 124.084 121.300 0.060 0.000 2.237 109 W HA 0.291 4.945 4.660 -0.011 0.000 0.335 109 W C -2.096 174.456 176.519 0.055 0.000 1.230 109 W CA -3.028 54.290 57.345 -0.046 0.000 1.253 109 W CB -0.369 29.065 29.460 -0.044 0.000 1.129 109 W HN -0.147 nan 8.180 nan 0.000 0.590 110 P HA 0.192 nan 4.420 nan 0.000 0.274 110 P C -0.259 177.183 177.300 0.237 0.000 1.231 110 P CA -0.004 63.293 63.100 0.329 0.000 0.790 110 P CB 1.059 32.950 31.700 0.319 0.000 0.951 111 T N -2.233 112.452 114.554 0.217 0.000 2.916 111 T HA 0.195 4.536 4.350 -0.014 0.000 0.292 111 T C 0.847 175.579 174.700 0.053 0.000 1.055 111 T CA -0.597 61.595 62.100 0.153 0.000 1.009 111 T CB 1.845 70.861 68.868 0.246 0.000 1.118 111 T HN 0.332 nan 8.240 nan 0.000 0.497 112 Q N 0.475 120.248 119.800 -0.046 0.000 2.083 112 Q HA -0.121 4.210 4.340 -0.014 0.000 0.198 112 Q C 1.810 177.682 176.000 -0.212 0.000 0.969 112 Q CA 1.801 57.520 55.803 -0.139 0.000 0.838 112 Q CB -0.107 28.529 28.738 -0.171 0.000 0.900 112 Q HN 0.926 nan 8.270 nan 0.000 0.436 113 Q N -1.415 118.172 119.800 -0.355 0.000 2.376 113 Q HA -0.002 4.329 4.340 -0.014 0.000 0.206 113 Q C -0.619 174.874 176.000 -0.844 0.000 0.921 113 Q CA 0.083 55.425 55.803 -0.770 0.000 0.911 113 Q CB 0.474 28.493 28.738 -1.199 0.000 1.032 113 Q HN 0.208 nan 8.270 nan 0.000 0.510 114 W N 2.169 123.505 121.300 0.059 0.000 2.499 114 W HA 0.437 5.088 4.660 -0.015 0.000 0.320 114 W C -2.254 174.331 176.519 0.110 0.000 1.010 114 W CA -2.260 55.132 57.345 0.078 0.000 1.267 114 W CB 1.020 30.511 29.460 0.053 0.000 1.316 114 W HN -0.014 nan 8.180 nan 0.000 0.431 115 P HA 0.335 nan 4.420 nan 0.000 0.276 115 P C -0.181 177.291 177.300 0.287 0.000 1.261 115 P CA -0.399 62.879 63.100 0.297 0.000 0.800 115 P CB 0.787 32.652 31.700 0.276 0.000 1.066 116 A N 1.179 124.152 122.820 0.255 0.000 2.511 116 A HA 0.119 4.431 4.320 -0.014 0.000 0.242 116 A C 0.364 178.163 177.584 0.359 0.000 1.069 116 A CA -0.031 52.159 52.037 0.254 0.000 0.763 116 A CB -0.478 18.582 19.000 0.101 0.000 1.001 116 A HN 0.524 nan 8.150 nan 0.000 0.498 117 E N 1.404 121.845 120.200 0.402 0.000 2.214 117 E HA 0.162 4.503 4.350 -0.014 0.000 0.274 117 E C -0.363 176.470 176.600 0.387 0.000 0.977 117 E CA -0.839 55.769 56.400 0.348 0.000 0.827 117 E CB 1.096 30.961 29.700 0.275 0.000 1.130 117 E HN 0.641 nan 8.360 nan 0.000 0.394 118 D N 1.300 121.891 120.400 0.318 0.000 2.149 118 D HA -0.136 4.495 4.640 -0.014 0.000 0.198 118 D C 1.548 178.000 176.300 0.253 0.000 0.990 118 D CA 1.506 55.691 54.000 0.309 0.000 0.839 118 D CB -0.114 40.838 40.800 0.254 0.000 0.948 118 D HN 0.381 nan 8.370 nan 0.000 0.460 119 T N 1.082 115.768 114.554 0.220 0.000 2.746 119 T HA -0.127 4.214 4.350 -0.014 0.000 0.267 119 T C 1.325 176.139 174.700 0.191 0.000 1.039 119 T CA 1.193 63.403 62.100 0.182 0.000 1.142 119 T CB -0.173 68.816 68.868 0.201 0.000 0.866 119 T HN 0.124 nan 8.240 nan 0.000 0.444 120 D N -0.034 120.537 120.400 0.285 0.000 2.144 120 D HA -0.062 4.570 4.640 -0.014 0.000 0.200 120 D C 1.761 178.223 176.300 0.270 0.000 0.978 120 D CA 0.850 55.067 54.000 0.361 0.000 0.833 120 D CB -0.296 40.828 40.800 0.540 0.000 0.961 120 D HN 0.346 nan 8.370 nan 0.000 0.470 121 Y N 1.851 122.113 120.300 -0.064 0.000 2.200 121 Y HA -0.049 4.493 4.550 -0.014 0.000 0.290 121 Y C 2.254 178.020 175.900 -0.223 0.000 1.137 121 Y CA 0.938 58.690 58.100 -0.580 0.000 1.163 121 Y CB -0.581 37.595 38.460 -0.474 0.000 0.988 121 Y HN -0.074 nan 8.280 nan 0.000 0.518 122 A N 0.377 123.138 122.820 -0.097 0.000 1.902 122 A HA -0.181 4.131 4.320 -0.014 0.000 0.217 122 A C 2.377 179.826 177.584 -0.225 0.000 1.181 122 A CA 1.984 53.925 52.037 -0.158 0.000 0.623 122 A CB -1.132 17.806 19.000 -0.103 0.000 0.818 122 A HN 0.516 nan 8.150 nan 0.000 0.443 123 I N -1.968 118.506 120.570 -0.159 0.000 2.226 123 I HA -0.272 3.889 4.170 -0.014 0.000 0.245 123 I C 2.489 178.556 176.117 -0.084 0.000 1.100 123 I CA 1.856 63.066 61.300 -0.150 0.000 1.374 123 I CB -0.452 37.509 38.000 -0.065 0.000 1.057 123 I HN 0.563 nan 8.210 nan 0.000 0.413 124 Y N 1.770 121.974 120.300 -0.159 0.000 2.145 124 Y HA -0.235 4.306 4.550 -0.014 0.000 0.286 124 Y C 2.279 178.047 175.900 -0.220 0.000 1.145 124 Y CA 1.661 59.667 58.100 -0.156 0.000 1.148 124 Y CB -0.365 37.916 38.460 -0.299 0.000 0.981 124 Y HN 0.003 nan 8.280 nan 0.000 0.507 125 L N -0.306 120.653 121.223 -0.441 0.000 2.056 125 L HA -0.170 4.161 4.340 -0.014 0.000 0.207 125 L C 2.798 179.455 176.870 -0.355 0.000 1.078 125 L CA 1.083 55.644 54.840 -0.466 0.000 0.749 125 L CB -1.020 40.846 42.059 -0.323 0.000 0.901 125 L HN 0.343 nan 8.230 nan 0.000 0.433 126 A N 0.177 122.892 122.820 -0.174 0.000 1.902 126 A HA -0.249 4.062 4.320 -0.014 0.000 0.217 126 A C 2.398 179.826 177.584 -0.260 0.000 1.181 126 A CA 1.918 53.869 52.037 -0.142 0.000 0.623 126 A CB -0.420 18.494 19.000 -0.145 0.000 0.818 126 A HN 0.325 nan 8.150 nan 0.000 0.443 127 K N -0.633 119.615 120.400 -0.254 0.000 2.026 127 K HA -0.160 4.151 4.320 -0.014 0.000 0.208 127 K C 2.317 178.751 176.600 -0.277 0.000 1.048 127 K CA 1.281 57.435 56.287 -0.221 0.000 0.929 127 K CB -0.180 32.255 32.500 -0.108 0.000 0.713 127 K HN 0.310 nan 8.250 nan 0.000 0.439 128 R N 0.580 120.849 120.500 -0.385 0.000 2.081 128 R HA -0.130 4.201 4.340 -0.014 0.000 0.235 128 R C 2.150 178.251 176.300 -0.332 0.000 1.131 128 R CA 1.393 57.267 56.100 -0.377 0.000 0.960 128 R CB -0.886 29.082 30.300 -0.553 0.000 0.856 128 R HN 0.505 nan 8.270 nan 0.000 0.436 129 N N 0.745 119.209 118.700 -0.393 0.000 2.192 129 N HA -0.166 4.565 4.740 -0.014 0.000 0.188 129 N C 1.808 177.126 175.510 -0.320 0.000 1.013 129 N CA 1.018 53.838 53.050 -0.383 0.000 0.863 129 N CB 0.011 38.187 38.487 -0.519 0.000 0.990 129 N HN 0.202 nan 8.380 nan 0.000 0.430 130 I N 0.914 121.269 120.570 -0.359 0.000 2.333 130 I HA -0.164 3.997 4.170 -0.014 0.000 0.246 130 I C 1.693 177.550 176.117 -0.433 0.000 1.106 130 I CA 0.822 61.852 61.300 -0.449 0.000 1.411 130 I CB -0.101 37.479 38.000 -0.700 0.000 1.082 130 I HN -0.013 nan 8.210 nan 0.000 0.420 131 K N 0.801 121.003 120.400 -0.330 0.000 2.589 131 K HA -0.133 4.179 4.320 -0.014 0.000 0.195 131 K C 0.672 177.228 176.600 -0.073 0.000 1.040 131 K CA 0.731 56.962 56.287 -0.094 0.000 0.950 131 K CB -0.033 32.488 32.500 0.036 0.000 0.781 131 K HN 0.165 nan 8.250 nan 0.000 0.486 132 K N -0.704 119.619 120.400 -0.130 0.000 2.007 132 K HA 0.184 4.495 4.320 -0.014 0.000 0.251 132 K C -0.292 176.237 176.600 -0.119 0.000 0.799 132 K CA -0.475 55.752 56.287 -0.099 0.000 0.656 132 K CB 0.703 33.143 32.500 -0.100 0.000 1.646 132 K HN -0.252 nan 8.250 nan 0.000 0.479 133 K N -1.000 119.338 120.400 -0.103 0.000 2.218 133 K HA 0.318 4.629 4.320 -0.014 0.000 0.222 133 K C 0.642 177.154 176.600 -0.148 0.000 1.030 133 K CA 0.447 56.664 56.287 -0.117 0.000 0.946 133 K CB -0.230 32.220 32.500 -0.084 0.000 1.000 133 K HN 0.398 nan 8.250 nan 0.000 0.461 134 G N 1.643 110.369 108.800 -0.124 0.000 4.403 134 G HA2 0.169 4.121 3.960 -0.014 0.000 0.297 134 G HA3 0.169 4.121 3.960 -0.014 0.000 0.297 134 G C 0.266 175.099 174.900 -0.111 0.000 1.325 134 G CA -0.439 44.580 45.100 -0.136 0.000 1.378 134 G HN 0.355 nan 8.290 nan 0.000 0.595 135 I N 0.532 121.034 120.570 -0.114 0.000 3.233 135 I HA 0.056 4.218 4.170 -0.014 0.000 0.287 135 I C 0.203 176.251 176.117 -0.116 0.000 1.329 135 I CA 0.253 61.494 61.300 -0.097 0.000 1.385 135 I CB -0.012 37.935 38.000 -0.089 0.000 1.053 135 I HN 0.119 nan 8.210 nan 0.000 0.525 136 L N 1.779 122.912 121.223 -0.150 0.000 2.349 136 L HA 0.199 4.530 4.340 -0.014 0.000 0.275 136 L C 0.712 177.504 176.870 -0.130 0.000 1.115 136 L CA -0.197 54.537 54.840 -0.176 0.000 0.820 136 L CB 0.768 42.688 42.059 -0.231 0.000 1.135 136 L HN 0.166 nan 8.230 nan 0.000 0.445 137 E N 1.645 121.760 120.200 -0.141 0.000 2.392 137 E HA -0.021 4.321 4.350 -0.014 0.000 0.256 137 E C 0.479 177.018 176.600 -0.102 0.000 1.145 137 E CA -0.641 55.706 56.400 -0.088 0.000 0.929 137 E CB 0.895 30.574 29.700 -0.035 0.000 0.998 137 E HN 0.491 nan 8.360 nan 0.000 0.442 138 E N 0.751 120.955 120.200 0.007 0.000 2.033 138 E HA -0.248 4.093 4.350 -0.014 0.000 0.199 138 E C 1.990 178.622 176.600 0.053 0.000 1.011 138 E CA 1.794 58.218 56.400 0.039 0.000 0.815 138 E CB -0.648 29.103 29.700 0.085 0.000 0.755 138 E HN 0.656 nan 8.360 nan 0.000 0.451 139 Y N 0.786 121.113 120.300 0.045 0.000 2.274 139 Y HA -0.040 4.502 4.550 -0.013 0.000 0.290 139 Y C 1.857 177.816 175.900 0.097 0.000 1.145 139 Y CA 1.353 59.491 58.100 0.064 0.000 1.203 139 Y CB -0.536 37.961 38.460 0.063 0.000 0.984 139 Y HN 0.019 nan 8.280 nan 0.000 0.533 140 E N 0.953 120.791 120.200 -0.603 0.000 2.107 140 E HA -0.120 4.221 4.350 -0.014 0.000 0.191 140 E C 1.983 178.502 176.600 -0.134 0.000 0.982 140 E CA 1.029 57.183 56.400 -0.410 0.000 0.809 140 E CB -0.066 29.346 29.700 -0.481 0.000 0.756 140 E HN 0.569 nan 8.360 nan 0.000 0.459 141 K N 1.000 121.340 120.400 -0.100 0.000 2.057 141 K HA -0.165 4.146 4.320 -0.014 0.000 0.207 141 K C 2.099 178.746 176.600 0.079 0.000 1.049 141 K CA 1.138 57.419 56.287 -0.009 0.000 0.931 141 K CB -0.043 32.443 32.500 -0.024 0.000 0.714 141 K HN 0.119 nan 8.250 nan 0.000 0.440 142 E N 0.724 120.967 120.200 0.071 0.000 2.038 142 E HA -0.185 4.156 4.350 -0.014 0.000 0.195 142 E C 1.869 178.562 176.600 0.155 0.000 1.000 142 E CA 1.143 57.605 56.400 0.104 0.000 0.803 142 E CB -0.059 29.701 29.700 0.100 0.000 0.750 142 E HN 0.263 nan 8.360 nan 0.000 0.448 143 N N 0.249 119.052 118.700 0.171 0.000 2.104 143 N HA -0.205 4.526 4.740 -0.014 0.000 0.190 143 N C 1.621 177.255 175.510 0.206 0.000 1.024 143 N CA 1.066 54.263 53.050 0.246 0.000 0.853 143 N CB -0.604 38.071 38.487 0.314 0.000 1.008 143 N HN 0.263 nan 8.380 nan 0.000 0.424 144 Y N 1.790 122.085 120.300 -0.008 0.000 2.145 144 Y HA -0.175 4.367 4.550 -0.015 0.000 0.286 144 Y C 1.711 177.600 175.900 -0.018 0.000 1.145 144 Y CA 1.604 59.691 58.100 -0.022 0.000 1.148 144 Y CB -0.283 38.139 38.460 -0.063 0.000 0.981 144 Y HN -0.024 nan 8.280 nan 0.000 0.507 145 D N -0.298 120.130 120.400 0.046 0.000 2.117 145 D HA -0.210 4.421 4.640 -0.014 0.000 0.197 145 D C 1.999 178.235 176.300 -0.107 0.000 0.987 145 D CA 1.426 55.379 54.000 -0.080 0.000 0.829 145 D CB -0.792 40.025 40.800 0.029 0.000 0.961 145 D HN 0.416 nan 8.370 nan 0.000 0.460 146 F N 1.368 121.256 119.950 -0.102 0.000 2.095 146 F HA -0.161 4.358 4.527 -0.014 0.000 0.298 146 F C 2.055 177.776 175.800 -0.133 0.000 1.104 146 F CA 1.272 59.224 58.000 -0.079 0.000 1.232 146 F CB -0.402 38.600 39.000 0.003 0.000 0.987 146 F HN -0.095 nan 8.300 nan 0.000 0.475 147 L N -0.005 121.059 121.223 -0.266 0.000 2.093 147 L HA -0.231 4.100 4.340 -0.014 0.000 0.208 147 L C 2.302 178.805 176.870 -0.611 0.000 1.085 147 L CA 1.747 56.385 54.840 -0.337 0.000 0.755 147 L CB -1.040 41.026 42.059 0.012 0.000 0.904 147 L HN 0.272 nan 8.230 nan 0.000 0.435 148 N N -0.087 117.989 118.700 -1.041 0.000 2.192 148 N HA -0.232 4.499 4.740 -0.014 0.000 0.188 148 N C 1.733 176.684 175.510 -0.932 0.000 1.013 148 N CA 1.131 53.183 53.050 -1.664 0.000 0.863 148 N CB 0.197 37.821 38.487 -1.439 0.000 0.990 148 N HN 0.223 nan 8.380 nan 0.000 0.430 149 K N 0.663 120.694 120.400 -0.614 0.000 2.078 149 K HA 0.024 4.336 4.320 -0.014 0.000 0.203 149 K C 1.882 178.264 176.600 -0.364 0.000 1.043 149 K CA 0.671 56.712 56.287 -0.410 0.000 0.960 149 K CB -0.058 32.263 32.500 -0.299 0.000 0.761 149 K HN -0.016 nan 8.250 nan 0.000 0.448 150 K N 1.135 121.239 120.400 -0.493 0.000 2.026 150 K HA -0.081 4.230 4.320 -0.014 0.000 0.208 150 K C 1.012 177.494 176.600 -0.198 0.000 1.048 150 K CA 1.542 57.593 56.287 -0.393 0.000 0.929 150 K CB 0.046 32.141 32.500 -0.675 0.000 0.713 150 K HN 0.288 nan 8.250 nan 0.000 0.439 151 I N -1.680 118.730 120.570 -0.266 0.000 3.517 151 I HA 0.141 4.303 4.170 -0.014 0.000 0.346 151 I C 0.812 176.711 176.117 -0.364 0.000 1.510 151 I CA -0.340 60.724 61.300 -0.394 0.000 1.090 151 I CB 0.007 37.837 38.000 -0.282 0.000 1.506 151 I HN 0.108 nan 8.210 nan 0.000 0.477 152 N N 2.167 120.720 118.700 -0.246 0.000 2.192 152 N HA -0.277 4.454 4.740 -0.014 0.000 0.188 152 N C 1.852 177.360 175.510 -0.004 0.000 1.013 152 N CA 2.202 55.156 53.050 -0.161 0.000 0.863 152 N CB -0.121 38.283 38.487 -0.138 0.000 0.990 152 N HN 0.797 nan 8.380 nan 0.000 0.430 153 Y N -0.425 119.910 120.300 0.058 0.000 2.352 153 Y HA 0.085 4.626 4.550 -0.014 0.000 0.292 153 Y C 1.762 177.732 175.900 0.117 0.000 1.136 153 Y CA 0.636 58.777 58.100 0.069 0.000 1.227 153 Y CB -0.303 38.176 38.460 0.033 0.000 0.991 153 Y HN -0.146 nan 8.280 nan 0.000 0.545 154 K N -0.218 120.014 120.400 -0.280 0.000 2.404 154 K HA -0.027 4.284 4.320 -0.014 0.000 0.194 154 K C 1.504 178.179 176.600 0.124 0.000 1.023 154 K CA -0.055 56.199 56.287 -0.055 0.000 1.094 154 K CB -0.283 32.102 32.500 -0.192 0.000 0.841 154 K HN 0.488 nan 8.250 nan 0.000 0.523 155 W N 1.974 123.220 121.300 -0.089 0.000 2.388 155 W HA -0.200 4.451 4.660 -0.015 0.000 0.294 155 W C 0.527 177.038 176.519 -0.014 0.000 1.212 155 W CA 1.391 58.692 57.345 -0.073 0.000 1.271 155 W CB 0.230 29.624 29.460 -0.111 0.000 1.126 155 W HN 0.166 nan 8.180 nan 0.000 0.535 156 D N -0.125 120.358 120.400 0.138 0.000 2.123 156 D HA -0.228 4.403 4.640 -0.014 0.000 0.196 156 D C 1.703 178.010 176.300 0.011 0.000 0.992 156 D CA 1.520 55.558 54.000 0.063 0.000 0.833 156 D CB -1.078 39.782 40.800 0.100 0.000 0.954 156 D HN 0.101 nan 8.370 nan 0.000 0.455 157 F N 1.129 121.032 119.950 -0.078 0.000 2.102 157 F HA -0.199 4.319 4.527 -0.015 0.000 0.298 157 F C 2.138 177.831 175.800 -0.178 0.000 1.105 157 F CA 0.970 58.914 58.000 -0.094 0.000 1.239 157 F CB -0.359 38.609 39.000 -0.053 0.000 0.991 157 F HN -0.193 nan 8.300 nan 0.000 0.474 158 V N 0.839 120.567 119.914 -0.309 0.000 2.255 158 V HA -0.345 3.766 4.120 -0.014 0.000 0.247 158 V C 2.485 178.219 176.094 -0.600 0.000 1.051 158 V CA 1.857 63.810 62.300 -0.579 0.000 1.018 158 V CB -0.724 30.541 31.823 -0.931 0.000 0.641 158 V HN 0.322 nan 8.190 nan 0.000 0.445 159 I N -0.458 119.768 120.570 -0.573 0.000 2.179 159 I HA -0.287 3.875 4.170 -0.014 0.000 0.242 159 I C 2.445 178.399 176.117 -0.272 0.000 1.088 159 I CA 2.137 63.206 61.300 -0.385 0.000 1.357 159 I CB -1.146 36.695 38.000 -0.264 0.000 1.051 159 I HN 0.409 nan 8.210 nan 0.000 0.409 160 M N 0.394 119.843 119.600 -0.252 0.000 2.082 160 M HA -0.288 4.183 4.480 -0.014 0.000 0.258 160 M C 2.234 178.382 176.300 -0.254 0.000 1.069 160 M CA 1.890 57.068 55.300 -0.204 0.000 1.102 160 M CB -0.207 32.297 32.600 -0.161 0.000 1.336 160 M HN 0.188 nan 8.290 nan 0.000 0.404 161 Q N 0.203 119.750 119.800 -0.421 0.000 2.079 161 Q HA -0.054 4.277 4.340 -0.014 0.000 0.200 161 Q C 2.276 178.141 176.000 -0.226 0.000 0.974 161 Q CA 1.808 57.377 55.803 -0.389 0.000 0.840 161 Q CB -0.692 27.664 28.738 -0.638 0.000 0.898 161 Q HN 0.744 nan 8.270 nan 0.000 0.430 162 A N 1.598 124.276 122.820 -0.236 0.000 1.877 162 A HA -0.210 4.101 4.320 -0.014 0.000 0.216 162 A C 2.120 179.661 177.584 -0.072 0.000 1.186 162 A CA 1.672 53.618 52.037 -0.153 0.000 0.620 162 A CB -0.365 18.509 19.000 -0.210 0.000 0.822 162 A HN 0.258 nan 8.150 nan 0.000 0.443 163 K N -0.713 119.634 120.400 -0.089 0.000 2.057 163 K HA -0.172 4.139 4.320 -0.014 0.000 0.207 163 K C 2.138 178.759 176.600 0.034 0.000 1.049 163 K CA 1.467 57.748 56.287 -0.009 0.000 0.931 163 K CB -0.160 32.316 32.500 -0.040 0.000 0.714 163 K HN 0.680 nan 8.250 nan 0.000 0.440 164 E N 1.171 121.353 120.200 -0.029 0.000 2.038 164 E HA -0.253 4.088 4.350 -0.014 0.000 0.195 164 E C 2.082 178.676 176.600 -0.010 0.000 1.000 164 E CA 1.490 57.873 56.400 -0.029 0.000 0.803 164 E CB 0.145 29.806 29.700 -0.065 0.000 0.750 164 E HN 0.302 nan 8.360 nan 0.000 0.448 165 Q N -0.871 118.928 119.800 -0.001 0.000 2.119 165 Q HA -0.194 4.138 4.340 -0.014 0.000 0.201 165 Q C 2.017 178.048 176.000 0.051 0.000 0.972 165 Q CA 1.377 57.192 55.803 0.020 0.000 0.847 165 Q CB -0.256 28.503 28.738 0.036 0.000 0.903 165 Q HN 0.405 nan 8.270 nan 0.000 0.433 166 Y N 1.799 122.072 120.300 -0.044 0.000 2.128 166 Y HA -0.276 4.265 4.550 -0.015 0.000 0.284 166 Y C 2.465 178.345 175.900 -0.034 0.000 1.154 166 Y CA 1.908 59.985 58.100 -0.039 0.000 1.149 166 Y CB -0.163 38.263 38.460 -0.056 0.000 0.976 166 Y HN -0.066 nan 8.280 nan 0.000 0.505 167 R N -0.598 119.862 120.500 -0.066 0.000 2.083 167 R HA -0.171 4.160 4.340 -0.014 0.000 0.237 167 R C 1.922 178.133 176.300 -0.149 0.000 1.137 167 R CA 2.332 58.353 56.100 -0.132 0.000 0.951 167 R CB -0.665 29.616 30.300 -0.031 0.000 0.851 167 R HN 0.345 nan 8.270 nan 0.000 0.434 168 T N -0.425 114.073 114.554 -0.094 0.000 2.867 168 T HA -0.030 4.311 4.350 -0.014 0.000 0.268 168 T C 1.661 176.303 174.700 -0.095 0.000 1.057 168 T CA 1.126 63.178 62.100 -0.081 0.000 1.136 168 T CB -0.319 68.518 68.868 -0.053 0.000 0.874 168 T HN 0.598 nan 8.240 nan 0.000 0.466 169 G N 1.650 110.382 108.800 -0.112 0.000 2.448 169 G HA2 -0.174 3.777 3.960 -0.014 0.000 0.219 169 G HA3 -0.174 3.777 3.960 -0.014 0.000 0.219 169 G C 1.478 176.289 174.900 -0.147 0.000 1.127 169 G CA 0.384 45.422 45.100 -0.104 0.000 0.766 169 G HN 0.432 nan 8.290 nan 0.000 0.552 170 K N 0.648 120.915 120.400 -0.221 0.000 2.486 170 K HA -0.002 4.310 4.320 -0.014 0.000 0.194 170 K C 2.101 178.621 176.600 -0.133 0.000 1.033 170 K CA 0.897 57.059 56.287 -0.209 0.000 1.004 170 K CB 0.107 32.443 32.500 -0.274 0.000 0.798 170 K HN 0.666 nan 8.250 nan 0.000 0.495 171 E N 0.638 120.774 120.200 -0.107 0.000 2.478 171 E HA -0.018 4.323 4.350 -0.014 0.000 0.194 171 E C 0.129 176.688 176.600 -0.068 0.000 1.045 171 E CA -0.030 56.323 56.400 -0.079 0.000 0.868 171 E CB 0.281 29.941 29.700 -0.066 0.000 0.885 171 E HN -0.042 nan 8.360 nan 0.000 0.505 172 R N 2.543 122.999 120.500 -0.072 0.000 2.459 172 R HA 0.183 4.515 4.340 -0.014 0.000 0.281 172 R C 0.258 176.509 176.300 -0.081 0.000 1.050 172 R CA -0.715 55.348 56.100 -0.063 0.000 1.055 172 R CB 0.096 30.367 30.300 -0.049 0.000 1.045 172 R HN 0.265 nan 8.270 nan 0.000 0.495 173 N N 0.576 119.230 118.700 -0.077 0.000 2.294 173 N HA -0.030 4.701 4.740 -0.014 0.000 0.248 173 N C 0.721 176.134 175.510 -0.162 0.000 1.300 173 N CA -0.263 52.727 53.050 -0.100 0.000 0.925 173 N CB 0.637 39.079 38.487 -0.075 0.000 1.188 173 N HN 0.496 nan 8.380 nan 0.000 0.512 174 K N -0.848 119.417 120.400 -0.225 0.000 2.044 174 K HA -0.178 4.133 4.320 -0.014 0.000 0.210 174 K C 1.762 178.045 176.600 -0.528 0.000 1.049 174 K CA 1.687 57.700 56.287 -0.456 0.000 0.927 174 K CB -0.555 31.698 32.500 -0.412 0.000 0.713 174 K HN 0.643 nan 8.250 nan 0.000 0.443 175 A N 1.295 123.973 122.820 -0.236 0.000 1.898 175 A HA -0.175 4.136 4.320 -0.014 0.000 0.216 175 A C 1.713 179.294 177.584 -0.006 0.000 1.181 175 A CA 1.901 53.894 52.037 -0.075 0.000 0.620 175 A CB -0.467 18.529 19.000 -0.007 0.000 0.819 175 A HN 0.347 nan 8.150 nan 0.000 0.442 176 D N -0.855 119.529 120.400 -0.027 0.000 2.117 176 D HA -0.121 4.511 4.640 -0.014 0.000 0.198 176 D C 2.103 178.424 176.300 0.035 0.000 0.982 176 D CA 1.219 55.230 54.000 0.018 0.000 0.828 176 D CB -0.274 40.527 40.800 0.001 0.000 0.967 176 D HN 0.490 nan 8.370 nan 0.000 0.464 177 R N -0.262 120.224 120.500 -0.023 0.000 2.073 177 R HA -0.136 4.196 4.340 -0.014 0.000 0.234 177 R C 2.428 178.831 176.300 0.171 0.000 1.134 177 R CA 1.150 57.263 56.100 0.023 0.000 0.952 177 R CB -0.341 29.922 30.300 -0.062 0.000 0.850 177 R HN 0.308 nan 8.270 nan 0.000 0.433 178 Y N -0.242 120.090 120.300 0.053 0.000 2.128 178 Y HA -0.265 4.277 4.550 -0.014 0.000 0.284 178 Y C 2.547 178.498 175.900 0.085 0.000 1.154 178 Y CA 0.322 58.460 58.100 0.064 0.000 1.149 178 Y CB -0.190 38.302 38.460 0.054 0.000 0.976 178 Y HN 0.322 nan 8.280 nan 0.000 0.505 179 A N 0.402 123.378 122.820 0.261 0.000 1.877 179 A HA -0.184 4.127 4.320 -0.014 0.000 0.216 179 A C 2.193 179.897 177.584 0.200 0.000 1.186 179 A CA 1.465 53.630 52.037 0.214 0.000 0.620 179 A CB -1.077 18.032 19.000 0.181 0.000 0.822 179 A HN 0.462 nan 8.150 nan 0.000 0.443 180 L N -0.583 120.744 121.223 0.173 0.000 2.083 180 L HA -0.187 4.144 4.340 -0.014 0.000 0.209 180 L C 2.080 179.057 176.870 0.178 0.000 1.083 180 L CA 1.377 56.316 54.840 0.165 0.000 0.752 180 L CB -0.615 41.522 42.059 0.131 0.000 0.899 180 L HN 0.314 nan 8.230 nan 0.000 0.433 181 D N -0.841 119.670 120.400 0.186 0.000 2.117 181 D HA -0.207 4.425 4.640 -0.014 0.000 0.197 181 D C 2.200 178.590 176.300 0.151 0.000 0.987 181 D CA 1.245 55.362 54.000 0.194 0.000 0.829 181 D CB -0.408 40.509 40.800 0.194 0.000 0.961 181 D HN 0.368 nan 8.370 nan 0.000 0.460 182 C N 0.762 120.135 119.300 0.123 0.000 2.432 182 C HA -0.122 4.330 4.460 -0.014 0.000 0.277 182 C C 2.671 177.586 174.990 -0.124 0.000 1.249 182 C CA 1.269 60.324 59.018 0.062 0.000 1.725 182 C CB -1.006 26.820 27.740 0.143 0.000 2.028 182 C HN 0.353 nan 8.230 nan 0.000 0.477 183 Q N 0.192 119.928 119.800 -0.106 0.000 2.061 183 Q HA -0.278 4.054 4.340 -0.014 0.000 0.204 183 Q C 2.184 178.000 176.000 -0.307 0.000 0.984 183 Q CA 2.322 57.938 55.803 -0.312 0.000 0.846 183 Q CB -0.378 28.420 28.738 0.100 0.000 0.902 183 Q HN 0.843 nan 8.270 nan 0.000 0.421 184 E N 0.176 120.312 120.200 -0.107 0.000 2.107 184 E HA -0.190 4.152 4.350 -0.014 0.000 0.191 184 E C 2.024 178.487 176.600 -0.228 0.000 0.982 184 E CA 0.946 57.200 56.400 -0.244 0.000 0.809 184 E CB -0.010 29.785 29.700 0.159 0.000 0.756 184 E HN 0.250 nan 8.360 nan 0.000 0.459 185 K N 0.390 120.790 120.400 -0.000 0.000 2.097 185 K HA -0.147 4.164 4.320 -0.014 0.000 0.206 185 K C 1.952 178.531 176.600 -0.035 0.000 1.049 185 K CA 1.213 57.560 56.287 0.100 0.000 0.933 185 K CB -0.153 32.456 32.500 0.183 0.000 0.717 185 K HN 0.133 nan 8.250 nan 0.000 0.442 186 A N 0.539 123.238 122.820 -0.200 0.000 1.930 186 A HA -0.177 4.134 4.320 -0.014 0.000 0.217 186 A C 2.033 179.506 177.584 -0.185 0.000 1.175 186 A CA 1.245 53.154 52.037 -0.213 0.000 0.627 186 A CB -0.831 17.866 19.000 -0.505 0.000 0.815 186 A HN 0.585 nan 8.150 nan 0.000 0.443 187 Y N -0.895 119.100 120.300 -0.509 0.000 2.097 187 Y HA -0.260 4.281 4.550 -0.014 0.000 0.282 187 Y C 2.076 177.680 175.900 -0.493 0.000 1.152 187 Y CA 1.952 59.673 58.100 -0.632 0.000 1.136 187 Y CB -0.614 36.996 38.460 -1.417 0.000 0.975 187 Y HN 0.442 nan 8.280 nan 0.000 0.498 188 W N 0.076 121.195 121.300 -0.301 0.000 2.465 188 W HA -0.111 4.540 4.660 -0.014 0.000 0.268 188 W C 2.181 178.602 176.519 -0.164 0.000 1.242 188 W CA 0.708 57.878 57.345 -0.291 0.000 1.248 188 W CB -0.346 28.942 29.460 -0.285 0.000 1.118 188 W HN 0.084 nan 8.180 nan 0.000 0.587 189 L N -0.626 120.634 121.223 0.062 0.000 2.201 189 L HA -0.200 4.132 4.340 -0.014 0.000 0.212 189 L C 2.008 178.837 176.870 -0.068 0.000 1.105 189 L CA 0.705 55.572 54.840 0.045 0.000 0.775 189 L CB -0.631 41.451 42.059 0.038 0.000 0.913 189 L HN -0.092 nan 8.230 nan 0.000 0.440 190 V N -1.538 118.279 119.914 -0.161 0.000 2.446 190 V HA -0.182 3.930 4.120 -0.014 0.000 0.244 190 V C 2.120 177.961 176.094 -0.421 0.000 1.039 190 V CA 1.250 63.377 62.300 -0.287 0.000 1.045 190 V CB -0.486 31.148 31.823 -0.315 0.000 0.681 190 V HN 0.456 nan 8.190 nan 0.000 0.459 191 H N -0.148 118.688 119.070 -0.390 0.000 2.562 191 H HA 0.261 4.809 4.556 -0.013 0.000 0.267 191 H C 0.422 175.664 175.328 -0.144 0.000 0.959 191 H CA 0.370 56.212 56.048 -0.342 0.000 1.204 191 H CB 0.650 29.981 29.762 -0.719 0.000 1.430 191 H HN 0.184 nan 8.280 nan 0.000 0.545 192 R N 1.358 121.851 120.500 -0.012 0.000 2.687 192 R HA 0.253 4.585 4.340 -0.014 0.000 0.264 192 R C -0.565 175.761 176.300 0.044 0.000 1.715 192 R CA -0.190 55.880 56.100 -0.051 0.000 1.633 192 R CB 1.047 31.088 30.300 -0.431 0.000 1.353 192 R HN -0.035 nan 8.270 nan 0.000 0.653 193 S N 2.618 118.295 115.700 -0.038 0.000 2.576 193 S HA 0.289 4.750 4.470 -0.014 0.000 0.276 193 S C -2.038 172.428 174.600 -0.225 0.000 1.339 193 S CA -0.760 57.379 58.200 -0.101 0.000 1.039 193 S CB 0.654 63.774 63.200 -0.135 0.000 0.902 193 S HN 0.205 nan 8.310 nan 0.000 0.516 194 P HA 0.153 nan 4.420 nan 0.000 0.269 194 P C -2.402 174.648 177.300 -0.416 0.000 1.217 194 P CA -0.997 61.541 63.100 -0.937 0.000 0.783 194 P CB -0.436 30.782 31.700 -0.803 0.000 0.898 195 P HA 0.052 nan 4.420 nan 0.000 0.272 195 P C 0.691 177.910 177.300 -0.135 0.000 1.223 195 P CA 0.505 63.513 63.100 -0.152 0.000 0.784 195 P CB 0.293 31.944 31.700 -0.082 0.000 0.923 196 G N 0.443 109.183 108.800 -0.100 0.000 2.162 196 G HA2 -0.192 3.760 3.960 -0.014 0.000 0.260 196 G HA3 -0.192 3.760 3.960 -0.014 0.000 0.260 196 G C 0.007 174.851 174.900 -0.094 0.000 0.976 196 G CA -0.071 44.978 45.100 -0.084 0.000 0.655 196 G HN 0.416 nan 8.290 nan 0.000 0.533 197 M N 0.602 120.132 119.600 -0.116 0.000 2.508 197 M HA 0.365 4.837 4.480 -0.014 0.000 0.327 197 M C 0.441 176.671 176.300 -0.116 0.000 1.160 197 M CA -2.093 53.135 55.300 -0.119 0.000 0.980 197 M CB 1.109 33.624 32.600 -0.141 0.000 1.693 197 M HN 0.258 nan 8.290 nan 0.000 0.452 198 N N 2.240 120.870 118.700 -0.117 0.000 2.454 198 N HA -0.084 4.647 4.740 -0.014 0.000 0.260 198 N C -0.706 174.722 175.510 -0.137 0.000 1.218 198 N CA 0.205 53.183 53.050 -0.119 0.000 0.904 198 N CB 0.513 38.923 38.487 -0.128 0.000 1.065 198 N HN 0.517 nan 8.380 nan 0.000 0.462 199 N N 4.211 122.837 118.700 -0.124 0.000 2.719 199 N HA 0.020 4.751 4.740 -0.014 0.000 0.243 199 N C 0.861 176.287 175.510 -0.140 0.000 1.104 199 N CA -0.287 52.683 53.050 -0.133 0.000 0.981 199 N CB 0.437 38.859 38.487 -0.108 0.000 1.290 199 N HN 0.416 nan 8.380 nan 0.000 0.513 200 V N 4.113 123.903 119.914 -0.207 0.000 2.688 200 V HA -0.133 3.978 4.120 -0.014 0.000 0.256 200 V C 1.719 177.723 176.094 -0.151 0.000 1.084 200 V CA 1.501 63.638 62.300 -0.272 0.000 1.103 200 V CB -0.298 31.184 31.823 -0.569 0.000 0.688 200 V HN 0.668 nan 8.190 nan 0.000 0.480 201 L N -0.252 120.917 121.223 -0.089 0.000 2.610 201 L HA 0.096 4.427 4.340 -0.014 0.000 0.232 201 L C 0.841 177.770 176.870 0.099 0.000 1.149 201 L CA 0.161 55.052 54.840 0.086 0.000 0.872 201 L CB -0.425 41.647 42.059 0.022 0.000 0.992 201 L HN 0.284 nan 8.230 nan 0.000 0.447 202 D N 0.483 120.870 120.400 -0.021 0.000 2.382 202 D HA -0.088 4.543 4.640 -0.014 0.000 0.259 202 D C 0.335 176.613 176.300 -0.037 0.000 1.224 202 D CA 0.008 53.932 54.000 -0.126 0.000 0.894 202 D CB 0.757 41.490 40.800 -0.113 0.000 1.127 202 D HN 0.266 nan 8.370 nan 0.000 0.487 203 Y N 2.828 123.166 120.300 0.063 0.000 2.531 203 Y HA 0.475 5.015 4.550 -0.015 0.000 0.249 203 Y C 1.150 177.079 175.900 0.048 0.000 1.168 203 Y CA -0.234 57.910 58.100 0.074 0.000 1.226 203 Y CB -0.037 38.487 38.460 0.107 0.000 1.177 203 Y HN 0.461 nan 8.280 nan 0.000 0.527 204 G N 1.296 110.050 108.800 -0.077 0.000 2.498 204 G HA2 -0.277 3.675 3.960 -0.014 0.000 0.251 204 G HA3 -0.277 3.675 3.960 -0.014 0.000 0.251 204 G C -1.018 173.888 174.900 0.010 0.000 1.170 204 G CA -0.241 44.851 45.100 -0.012 0.000 0.944 204 G HN 0.281 nan 8.290 nan 0.000 0.567 205 L N 2.200 123.493 121.223 0.117 0.000 2.418 205 L HA 0.498 4.829 4.340 -0.014 0.000 0.265 205 L C 0.792 177.826 176.870 0.273 0.000 1.143 205 L CA -0.239 54.685 54.840 0.140 0.000 0.809 205 L CB 0.901 43.011 42.059 0.086 0.000 1.124 205 L HN 0.601 nan 8.230 nan 0.000 0.456 206 D N 2.025 122.572 120.400 0.246 0.000 2.371 206 D HA 0.210 4.841 4.640 -0.014 0.000 0.242 206 D C 0.097 176.469 176.300 0.121 0.000 1.218 206 D CA -0.158 53.965 54.000 0.205 0.000 0.945 206 D CB 0.668 41.555 40.800 0.146 0.000 1.137 206 D HN 0.268 nan 8.370 nan 0.000 0.464 207 R N 0.402 120.968 120.500 0.109 0.000 2.536 207 R HA 0.280 4.611 4.340 -0.014 0.000 0.279 207 R C 1.070 177.465 176.300 0.158 0.000 1.001 207 R CA -0.692 55.474 56.100 0.111 0.000 1.027 207 R CB 0.889 31.244 30.300 0.092 0.000 1.096 207 R HN 0.156 nan 8.270 nan 0.000 0.502 208 V N 0.887 120.875 119.914 0.124 0.000 2.379 208 V HA -0.108 4.003 4.120 -0.014 0.000 0.245 208 V C 0.902 177.132 176.094 0.226 0.000 1.044 208 V CA 1.682 64.067 62.300 0.143 0.000 1.036 208 V CB -0.245 31.625 31.823 0.079 0.000 0.664 208 V HN 0.714 nan 8.190 nan 0.000 0.453 209 T N 1.261 115.887 114.554 0.120 0.000 2.837 209 T HA 0.242 4.583 4.350 -0.014 0.000 0.285 209 T C -0.040 174.574 174.700 -0.143 0.000 0.984 209 T CA -0.264 61.835 62.100 -0.002 0.000 1.049 209 T CB 0.921 69.768 68.868 -0.035 0.000 0.947 209 T HN 0.223 nan 8.240 nan 0.000 0.472 210 N N 4.291 122.677 118.700 -0.524 0.000 2.401 210 N HA 0.158 4.890 4.740 -0.014 0.000 0.255 210 N C -1.282 174.006 175.510 -0.370 0.000 1.110 210 N CA -2.198 50.366 53.050 -0.810 0.000 0.949 210 N CB 1.194 38.848 38.487 -1.388 0.000 1.110 210 N HN 0.256 nan 8.380 nan 0.000 0.490 211 P HA -0.028 nan 4.420 nan 0.000 0.226 211 P C 0.051 177.257 177.300 -0.157 0.000 1.153 211 P CA 0.823 63.826 63.100 -0.161 0.000 0.777 211 P CB 0.500 32.125 31.700 -0.125 0.000 0.794 212 N N 0.045 118.631 118.700 -0.190 0.000 2.336 212 N HA 0.033 4.764 4.740 -0.014 0.000 0.189 212 N C 0.285 175.715 175.510 -0.133 0.000 1.113 212 N CA 0.273 53.234 53.050 -0.148 0.000 0.858 212 N CB 0.263 38.657 38.487 -0.155 0.000 0.970 212 N HN 0.383 nan 8.380 nan 0.000 0.471 213 E N 1.026 121.123 120.200 -0.172 0.000 2.223 213 E HA 0.155 4.496 4.350 -0.014 0.000 0.282 213 E C -0.370 176.175 176.600 -0.092 0.000 1.046 213 E CA -0.210 56.107 56.400 -0.137 0.000 0.857 213 E CB 1.725 31.315 29.700 -0.184 0.000 1.055 213 E HN -0.156 nan 8.360 nan 0.000 0.409 214 V N 6.449 126.327 119.914 -0.060 0.000 2.313 214 V HA -0.006 4.106 4.120 -0.014 0.000 0.252 214 V C 0.474 176.545 176.094 -0.038 0.000 1.112 214 V CA -0.327 61.948 62.300 -0.042 0.000 0.984 214 V CB -0.466 31.342 31.823 -0.026 0.000 1.157 214 V HN 0.456 nan 8.190 nan 0.000 0.493 215 K N 5.177 125.551 120.400 -0.043 0.000 2.258 215 K HA 0.281 4.592 4.320 -0.014 0.000 0.284 215 K C -0.062 176.524 176.600 -0.024 0.000 1.051 215 K CA -0.679 55.586 56.287 -0.037 0.000 0.923 215 K CB 0.955 33.429 32.500 -0.044 0.000 1.046 215 K HN 0.688 nan 8.250 nan 0.000 0.474 216 K N 3.398 123.787 120.400 -0.018 0.000 2.412 216 K HA 0.027 4.338 4.320 -0.014 0.000 0.284 216 K C -0.179 176.414 176.600 -0.012 0.000 1.046 216 K CA -0.135 56.145 56.287 -0.011 0.000 0.999 216 K CB 0.445 32.941 32.500 -0.007 0.000 0.941 216 K HN 0.453 nan 8.250 nan 0.000 0.474 217 Q N 2.674 122.469 119.800 -0.009 0.000 2.289 217 Q HA -0.000 4.331 4.340 -0.014 0.000 0.273 217 Q C 0.142 176.139 176.000 -0.005 0.000 1.029 217 Q CA 0.173 55.971 55.803 -0.008 0.000 0.896 217 Q CB 0.919 29.654 28.738 -0.004 0.000 1.182 217 Q HN 0.802 nan 8.270 nan 0.000 0.385 218 T N -1.683 112.866 114.554 -0.007 0.000 2.816 218 T HA 0.142 4.484 4.350 -0.014 0.000 0.282 218 T C 1.469 176.168 174.700 -0.002 0.000 0.993 218 T CA -0.902 61.196 62.100 -0.004 0.000 0.994 218 T CB 0.816 69.681 68.868 -0.006 0.000 1.025 218 T HN 0.317 nan 8.240 nan 0.000 0.529 219 V N 1.816 121.730 119.914 0.000 0.000 2.252 219 V HA -0.228 3.883 4.120 -0.014 0.000 0.249 219 V C 3.037 179.131 176.094 0.000 0.000 1.056 219 V CA 2.714 65.015 62.300 0.002 0.000 1.022 219 V CB -1.490 30.335 31.823 0.003 0.000 0.641 219 V HN 1.131 nan 8.190 nan 0.000 0.445 220 T N 0.272 114.824 114.554 -0.004 0.000 2.737 220 T HA -0.227 4.114 4.350 -0.014 0.000 0.269 220 T C 1.998 176.692 174.700 -0.011 0.000 1.040 220 T CA 1.648 63.744 62.100 -0.007 0.000 1.142 220 T CB -0.486 68.376 68.868 -0.009 0.000 0.861 220 T HN 0.607 nan 8.240 nan 0.000 0.456 221 A N 1.055 123.867 122.820 -0.013 0.000 1.877 221 A HA -0.035 4.276 4.320 -0.014 0.000 0.216 221 A C 2.615 180.189 177.584 -0.017 0.000 1.186 221 A CA 1.502 53.527 52.037 -0.019 0.000 0.620 221 A CB -0.951 18.037 19.000 -0.019 0.000 0.822 221 A HN 0.375 nan 8.150 nan 0.000 0.443 222 V N -0.067 119.846 119.914 -0.002 0.000 2.427 222 V HA -0.230 3.881 4.120 -0.014 0.000 0.248 222 V C 2.549 178.653 176.094 0.016 0.000 1.051 222 V CA 2.002 64.310 62.300 0.014 0.000 1.048 222 V CB -0.922 30.916 31.823 0.024 0.000 0.666 222 V HN 0.486 nan 8.190 nan 0.000 0.456 223 R N 0.133 120.638 120.500 0.009 0.000 2.096 223 R HA -0.166 4.165 4.340 -0.014 0.000 0.240 223 R C 2.495 178.794 176.300 -0.002 0.000 1.139 223 R CA 1.442 57.547 56.100 0.008 0.000 0.952 223 R CB -0.324 29.977 30.300 0.003 0.000 0.854 223 R HN 0.402 nan 8.270 nan 0.000 0.436 224 K N 0.520 120.910 120.400 -0.016 0.000 2.097 224 K HA -0.168 4.143 4.320 -0.014 0.000 0.205 224 K C 1.956 178.523 176.600 -0.056 0.000 1.050 224 K CA 1.010 57.279 56.287 -0.030 0.000 0.938 224 K CB -0.025 32.453 32.500 -0.037 0.000 0.718 224 K HN 0.307 nan 8.250 nan 0.000 0.442 225 E N 0.760 120.914 120.200 -0.077 0.000 2.051 225 E HA -0.157 4.185 4.350 -0.014 0.000 0.192 225 E C 2.093 178.568 176.600 -0.209 0.000 0.991 225 E CA 0.843 57.134 56.400 -0.182 0.000 0.799 225 E CB -0.025 29.623 29.700 -0.088 0.000 0.748 225 E HN 0.196 nan 8.360 nan 0.000 0.449 226 I N 0.780 121.350 120.570 0.001 0.000 2.163 226 I HA -0.360 3.801 4.170 -0.014 0.000 0.243 226 I C 2.672 178.816 176.117 0.045 0.000 1.085 226 I CA 1.233 62.595 61.300 0.103 0.000 1.347 226 I CB -0.263 37.791 38.000 0.090 0.000 1.044 226 I HN 0.239 nan 8.210 nan 0.000 0.408 227 M N -0.771 118.832 119.600 0.004 0.000 2.108 227 M HA -0.278 4.193 4.480 -0.014 0.000 0.261 227 M C 2.555 178.840 176.300 -0.025 0.000 1.066 227 M CA 2.070 57.367 55.300 -0.005 0.000 1.107 227 M CB -0.858 31.739 32.600 -0.005 0.000 1.356 227 M HN 0.291 nan 8.290 nan 0.000 0.406 228 Y N 0.521 120.715 120.300 -0.176 0.000 2.128 228 Y HA -0.298 4.243 4.550 -0.014 0.000 0.284 228 Y C 2.009 177.829 175.900 -0.134 0.000 1.154 228 Y CA 1.770 59.743 58.100 -0.211 0.000 1.149 228 Y CB -0.851 37.401 38.460 -0.347 0.000 0.976 228 Y HN 0.150 nan 8.280 nan 0.000 0.505 229 Y N 0.208 120.453 120.300 -0.092 0.000 2.200 229 Y HA -0.278 4.263 4.550 -0.015 0.000 0.290 229 Y C 2.686 178.483 175.900 -0.171 0.000 1.137 229 Y CA 1.315 59.313 58.100 -0.169 0.000 1.163 229 Y CB -0.468 37.990 38.460 -0.003 0.000 0.988 229 Y HN 0.193 nan 8.280 nan 0.000 0.518 230 Q N 0.029 119.856 119.800 0.044 0.000 2.084 230 Q HA -0.262 4.070 4.340 -0.014 0.000 0.202 230 Q C 2.370 178.336 176.000 -0.056 0.000 0.978 230 Q CA 1.511 57.315 55.803 0.001 0.000 0.844 230 Q CB -0.261 28.483 28.738 0.011 0.000 0.898 230 Q HN 0.482 nan 8.270 nan 0.000 0.426 231 Q N 0.626 120.363 119.800 -0.105 0.000 2.050 231 Q HA -0.179 4.153 4.340 -0.014 0.000 0.202 231 Q C 2.018 177.916 176.000 -0.169 0.000 0.980 231 Q CA 1.716 57.443 55.803 -0.127 0.000 0.840 231 Q CB -0.173 28.485 28.738 -0.134 0.000 0.898 231 Q HN 0.358 nan 8.270 nan 0.000 0.424 232 A N 0.974 123.614 122.820 -0.300 0.000 1.933 232 A HA -0.131 4.180 4.320 -0.014 0.000 0.218 232 A C 2.266 179.773 177.584 -0.129 0.000 1.175 232 A CA 1.201 53.070 52.037 -0.281 0.000 0.628 232 A CB -0.713 17.996 19.000 -0.485 0.000 0.814 232 A HN 0.438 nan 8.150 nan 0.000 0.444 233 L N -0.698 120.470 121.223 -0.091 0.000 2.191 233 L HA -0.162 4.169 4.340 -0.014 0.000 0.212 233 L C 2.454 179.299 176.870 -0.041 0.000 1.103 233 L CA 0.740 55.551 54.840 -0.048 0.000 0.769 233 L CB -0.346 41.696 42.059 -0.029 0.000 0.908 233 L HN 0.374 nan 8.230 nan 0.000 0.438 234 M N -0.792 118.779 119.600 -0.048 0.000 2.476 234 M HA -0.041 4.430 4.480 -0.014 0.000 0.262 234 M C 0.851 177.132 176.300 -0.032 0.000 1.079 234 M CA 0.979 56.258 55.300 -0.035 0.000 1.104 234 M CB -0.760 31.818 32.600 -0.036 0.000 1.409 234 M HN 0.104 nan 8.290 nan 0.000 0.467 235 R N 0.224 120.700 120.500 -0.041 0.000 2.410 235 R HA 0.291 4.622 4.340 -0.014 0.000 0.288 235 R C 0.082 176.371 176.300 -0.019 0.000 1.051 235 R CA -0.126 55.955 56.100 -0.031 0.000 1.021 235 R CB 1.107 31.384 30.300 -0.039 0.000 1.032 235 R HN -0.047 nan 8.270 nan 0.000 0.481 236 S N 0.726 116.420 115.700 -0.010 0.000 2.554 236 S HA 0.329 4.790 4.470 -0.014 0.000 0.278 236 S C -0.151 174.449 174.600 -0.000 0.000 1.242 236 S CA -0.501 57.698 58.200 -0.003 0.000 1.051 236 S CB 0.887 64.088 63.200 0.002 0.000 0.986 236 S HN 0.646 nan 8.310 nan 0.000 0.502 237 T N 0.222 114.777 114.554 0.002 0.000 2.888 237 T HA 0.799 5.140 4.350 -0.014 0.000 0.288 237 T C -0.128 174.577 174.700 0.007 0.000 1.063 237 T CA -0.660 61.443 62.100 0.005 0.000 1.010 237 T CB 0.906 69.777 68.868 0.005 0.000 1.214 237 T HN 0.719 nan 8.240 nan 0.000 0.533 238 V N -1.783 118.137 119.914 0.009 0.000 3.103 238 V HA 0.701 4.813 4.120 -0.014 0.000 0.318 238 V C -0.269 175.831 176.094 0.010 0.000 1.114 238 V CA -1.529 60.778 62.300 0.011 0.000 1.020 238 V CB 1.027 32.858 31.823 0.014 0.000 1.085 238 V HN 1.030 nan 8.190 nan 0.000 0.446 239 K N 0.948 121.354 120.400 0.010 0.000 2.414 239 K HA 0.239 4.550 4.320 -0.014 0.000 0.272 239 K C 1.328 177.934 176.600 0.010 0.000 0.993 239 K CA 0.466 56.759 56.287 0.010 0.000 0.964 239 K CB 0.783 33.289 32.500 0.010 0.000 0.925 239 K HN 0.776 nan 8.250 nan 0.000 0.487 240 S N 0.879 116.585 115.700 0.009 0.000 2.400 240 S HA -0.177 4.285 4.470 -0.014 0.000 0.232 240 S C 1.972 176.579 174.600 0.012 0.000 1.025 240 S CA 1.722 59.928 58.200 0.010 0.000 0.993 240 S CB -0.212 62.992 63.200 0.008 0.000 0.808 240 S HN 0.792 nan 8.310 nan 0.000 0.478 241 S N 1.424 117.131 115.700 0.012 0.000 2.382 241 S HA -0.075 4.386 4.470 -0.014 0.000 0.228 241 S C 1.836 176.446 174.600 0.017 0.000 1.027 241 S CA 1.166 59.374 58.200 0.013 0.000 0.991 241 S CB -0.723 62.484 63.200 0.012 0.000 0.823 241 S HN 0.314 nan 8.310 nan 0.000 0.469 242 V N 2.844 122.768 119.914 0.017 0.000 2.255 242 V HA -0.130 3.981 4.120 -0.014 0.000 0.243 242 V C 3.165 179.273 176.094 0.023 0.000 1.038 242 V CA 1.946 64.258 62.300 0.021 0.000 1.008 242 V CB -1.217 30.618 31.823 0.020 0.000 0.645 242 V HN 0.773 nan 8.190 nan 0.000 0.449 243 S N 0.437 116.148 115.700 0.019 0.000 2.356 243 S HA -0.128 4.334 4.470 -0.014 0.000 0.223 243 S C 2.000 176.610 174.600 0.017 0.000 1.032 243 S CA 1.492 59.702 58.200 0.016 0.000 1.005 243 S CB -0.742 62.464 63.200 0.010 0.000 0.867 243 S HN 0.466 nan 8.310 nan 0.000 0.449 244 L N 1.502 122.734 121.223 0.016 0.000 2.141 244 L HA 0.076 4.408 4.340 -0.014 0.000 0.209 244 L C 2.981 179.868 176.870 0.027 0.000 1.094 244 L CA 0.969 55.820 54.840 0.018 0.000 0.763 244 L CB -1.199 40.869 42.059 0.015 0.000 0.908 244 L HN 0.531 nan 8.230 nan 0.000 0.437 245 G N -0.004 108.813 108.800 0.028 0.000 2.418 245 G HA2 -0.193 3.758 3.960 -0.014 0.000 0.217 245 G HA3 -0.193 3.758 3.960 -0.014 0.000 0.217 245 G C 1.593 176.522 174.900 0.048 0.000 1.158 245 G CA 0.751 45.871 45.100 0.034 0.000 0.771 245 G HN 0.469 nan 8.290 nan 0.000 0.545 246 G N 1.054 109.886 108.800 0.052 0.000 2.421 246 G HA2 -0.164 3.787 3.960 -0.014 0.000 0.216 246 G HA3 -0.164 3.787 3.960 -0.014 0.000 0.216 246 G C 1.779 176.739 174.900 0.101 0.000 1.171 246 G CA 0.819 45.965 45.100 0.076 0.000 0.775 246 G HN 0.435 nan 8.290 nan 0.000 0.543 247 I N 0.342 120.950 120.570 0.063 0.000 2.163 247 I HA -0.185 3.976 4.170 -0.014 0.000 0.243 247 I C 2.805 178.986 176.117 0.106 0.000 1.085 247 I CA 0.661 61.998 61.300 0.061 0.000 1.347 247 I CB -0.309 37.701 38.000 0.016 0.000 1.044 247 I HN 0.035 nan 8.210 nan 0.000 0.408 248 V N 0.809 120.769 119.914 0.077 0.000 2.295 248 V HA -0.294 3.818 4.120 -0.014 0.000 0.246 248 V C 2.402 178.548 176.094 0.087 0.000 1.049 248 V CA 1.891 64.234 62.300 0.072 0.000 1.024 248 V CB -0.677 31.173 31.823 0.045 0.000 0.648 248 V HN 0.380 nan 8.190 nan 0.000 0.447 249 K N -1.098 119.355 120.400 0.089 0.000 2.097 249 K HA -0.207 4.104 4.320 -0.014 0.000 0.206 249 K C 2.160 178.827 176.600 0.112 0.000 1.049 249 K CA 1.840 58.172 56.287 0.075 0.000 0.933 249 K CB -0.352 32.188 32.500 0.065 0.000 0.717 249 K HN 0.561 nan 8.250 nan 0.000 0.442 250 Y N 1.512 121.850 120.300 0.065 0.000 2.145 250 Y HA -0.243 4.298 4.550 -0.015 0.000 0.286 250 Y C 2.323 178.325 175.900 0.169 0.000 1.145 250 Y CA 1.649 59.825 58.100 0.128 0.000 1.148 250 Y CB -0.187 38.307 38.460 0.057 0.000 0.981 250 Y HN -0.068 nan 8.280 nan 0.000 0.507 251 S N 0.212 116.091 115.700 0.298 0.000 2.368 251 S HA -0.198 4.264 4.470 -0.014 0.000 0.225 251 S C 1.761 176.425 174.600 0.108 0.000 1.030 251 S CA 1.544 59.870 58.200 0.210 0.000 0.999 251 S CB -0.316 62.981 63.200 0.162 0.000 0.844 251 S HN 0.568 nan 8.310 nan 0.000 0.459 252 E N 1.004 121.239 120.200 0.058 0.000 2.051 252 E HA -0.238 4.104 4.350 -0.014 0.000 0.192 252 E C 2.279 178.828 176.600 -0.086 0.000 0.991 252 E CA 1.051 57.450 56.400 -0.003 0.000 0.799 252 E CB -0.188 29.506 29.700 -0.010 0.000 0.748 252 E HN 0.535 nan 8.360 nan 0.000 0.449 253 Q N -0.119 119.583 119.800 -0.163 0.000 2.124 253 Q HA -0.156 4.176 4.340 -0.014 0.000 0.202 253 Q C 1.270 176.895 176.000 -0.624 0.000 0.977 253 Q CA 1.277 56.787 55.803 -0.487 0.000 0.850 253 Q CB 0.038 28.416 28.738 -0.600 0.000 0.901 253 Q HN 0.222 nan 8.270 nan 0.000 0.429 254 F N -0.524 119.221 119.950 -0.341 0.000 2.727 254 F HA 0.147 4.665 4.527 -0.015 0.000 0.302 254 F C 2.230 178.032 175.800 0.003 0.000 1.097 254 F CA 0.231 58.160 58.000 -0.118 0.000 1.330 254 F CB 0.114 39.019 39.000 -0.158 0.000 1.084 254 F HN 0.048 nan 8.300 nan 0.000 0.578 255 S N 0.298 116.052 115.700 0.090 0.000 2.359 255 S HA -0.237 4.224 4.470 -0.014 0.000 0.223 255 S C 2.480 177.130 174.600 0.084 0.000 1.039 255 S CA 2.184 60.434 58.200 0.082 0.000 1.042 255 S CB -0.503 62.719 63.200 0.037 0.000 0.915 255 S HN 0.467 nan 8.310 nan 0.000 0.439 256 S N 0.973 116.713 115.700 0.066 0.000 2.447 256 S HA 0.054 4.515 4.470 -0.014 0.000 0.233 256 S C 1.562 176.225 174.600 0.105 0.000 1.006 256 S CA 0.852 59.094 58.200 0.070 0.000 0.957 256 S CB -0.557 62.678 63.200 0.058 0.000 0.773 256 S HN 0.586 nan 8.310 nan 0.000 0.507 257 N N 1.406 120.202 118.700 0.159 0.000 2.412 257 N HA 0.022 4.753 4.740 -0.014 0.000 0.184 257 N C -0.332 175.301 175.510 0.205 0.000 1.101 257 N CA 0.368 53.540 53.050 0.202 0.000 0.881 257 N CB -0.071 38.580 38.487 0.274 0.000 0.969 257 N HN 0.452 nan 8.380 nan 0.000 0.459 258 D N 0.800 121.302 120.400 0.171 0.000 2.422 258 D HA 0.211 4.842 4.640 -0.014 0.000 0.227 258 D C 0.806 177.160 176.300 0.091 0.000 1.190 258 D CA -0.235 53.851 54.000 0.143 0.000 0.905 258 D CB 1.110 41.989 40.800 0.131 0.000 1.034 258 D HN 0.090 nan 8.370 nan 0.000 0.507 259 A N 4.554 127.424 122.820 0.083 0.000 1.969 259 A HA -0.125 4.187 4.320 -0.014 0.000 0.218 259 A C 2.272 179.858 177.584 0.005 0.000 1.169 259 A CA 0.666 52.709 52.037 0.010 0.000 0.635 259 A CB -0.318 18.656 19.000 -0.043 0.000 0.810 259 A HN 0.729 nan 8.150 nan 0.000 0.445 260 I N -0.750 119.840 120.570 0.033 0.000 2.208 260 I HA -0.328 3.834 4.170 -0.014 0.000 0.245 260 I C 2.687 178.814 176.117 0.017 0.000 1.097 260 I CA 1.631 62.944 61.300 0.022 0.000 1.363 260 I CB -0.252 37.764 38.000 0.028 0.000 1.051 260 I HN 0.375 nan 8.210 nan 0.000 0.413 261 M N -0.977 118.640 119.600 0.028 0.000 2.287 261 M HA -0.059 4.412 4.480 -0.014 0.000 0.266 261 M C 1.773 178.082 176.300 0.015 0.000 1.079 261 M CA 1.381 56.696 55.300 0.025 0.000 1.146 261 M CB 0.023 32.646 32.600 0.039 0.000 1.374 261 M HN 0.061 nan 8.290 nan 0.000 0.435 262 S N -0.721 114.988 115.700 0.014 0.000 2.666 262 S HA 0.408 4.869 4.470 -0.014 0.000 0.239 262 S C 0.588 175.179 174.600 -0.015 0.000 1.031 262 S CA 0.173 58.377 58.200 0.007 0.000 1.015 262 S CB 0.923 64.137 63.200 0.023 0.000 0.981 262 S HN 0.670 nan 8.310 nan 0.000 0.547 263 G N 1.381 110.161 108.800 -0.034 0.000 2.828 263 G HA2 -0.171 3.780 3.960 -0.014 0.000 0.463 263 G HA3 -0.171 3.780 3.960 -0.014 0.000 0.463 263 G C -0.185 174.645 174.900 -0.118 0.000 1.394 263 G CA -0.597 44.456 45.100 -0.077 0.000 0.862 263 G HN 1.282 nan 8.290 nan 0.000 0.540 264 C N -1.794 117.387 119.300 -0.200 0.000 3.318 264 C HA 0.871 5.323 4.460 -0.014 0.000 0.322 264 C C -0.225 174.654 174.990 -0.186 0.000 1.398 264 C CA -1.380 57.481 59.018 -0.261 0.000 1.339 264 C CB 1.067 28.372 27.740 -0.726 0.000 1.668 264 C HN 1.067 nan 8.230 nan 0.000 0.462 265 L N 1.777 122.976 121.223 -0.040 0.000 2.329 265 L HA 0.489 4.820 4.340 -0.014 0.000 0.279 265 L C -1.336 175.622 176.870 0.146 0.000 1.014 265 L CA -1.624 53.236 54.840 0.033 0.000 0.814 265 L CB 2.499 44.587 42.059 0.048 0.000 1.257 265 L HN 0.583 nan 8.230 nan 0.000 0.424 266 P HA -0.042 nan 4.420 nan 0.000 0.222 266 P C 0.022 177.287 177.300 -0.058 0.000 1.153 266 P CA 0.689 63.787 63.100 -0.004 0.000 0.798 266 P CB 0.440 32.136 31.700 -0.007 0.000 0.796 267 S N -2.317 113.319 115.700 -0.107 0.000 2.615 267 S HA 0.245 4.706 4.470 -0.014 0.000 0.268 267 S C -1.001 173.420 174.600 -0.297 0.000 1.146 267 S CA -1.031 57.066 58.200 -0.171 0.000 0.818 267 S CB 0.311 63.434 63.200 -0.127 0.000 1.111 267 S HN -0.132 nan 8.310 nan 0.000 0.465 268 N N 1.586 120.111 118.700 -0.291 0.000 2.420 268 N HA 0.354 5.085 4.740 -0.014 0.000 0.262 268 N C -1.820 173.492 175.510 -0.329 0.000 1.144 268 N CA -1.817 51.037 53.050 -0.326 0.000 0.952 268 N CB 0.986 39.377 38.487 -0.160 0.000 1.081 268 N HN 0.316 nan 8.380 nan 0.000 0.480 269 P HA -0.073 nan 4.420 nan 0.000 0.218 269 P C 0.667 177.625 177.300 -0.571 0.000 1.148 269 P CA 1.334 63.967 63.100 -0.778 0.000 0.822 269 P CB -0.004 30.684 31.700 -1.686 0.000 0.784 270 W N -1.162 120.005 121.300 -0.221 0.000 2.465 270 W HA 0.050 4.702 4.660 -0.013 0.000 0.268 270 W C 2.002 178.478 176.519 -0.071 0.000 1.242 270 W CA 0.224 57.523 57.345 -0.077 0.000 1.248 270 W CB -0.641 28.816 29.460 -0.005 0.000 1.118 270 W HN -0.067 nan 8.180 nan 0.000 0.587 271 I N -0.908 119.705 120.570 0.072 0.000 2.927 271 I HA -0.094 4.067 4.170 -0.014 0.000 0.268 271 I C 2.389 178.493 176.117 -0.020 0.000 1.153 271 I CA 1.554 62.872 61.300 0.030 0.000 1.459 271 I CB -0.361 37.641 38.000 0.004 0.000 1.149 271 I HN -0.100 nan 8.210 nan 0.000 0.443 272 T N -4.541 109.969 114.554 -0.075 0.000 3.001 272 T HA 0.104 4.445 4.350 -0.014 0.000 0.251 272 T C 0.581 175.224 174.700 -0.095 0.000 1.040 272 T CA 0.090 62.141 62.100 -0.081 0.000 0.985 272 T CB 0.237 69.047 68.868 -0.096 0.000 1.011 272 T HN 0.149 nan 8.240 nan 0.000 0.509 273 D N 1.099 121.416 120.400 -0.138 0.000 3.079 273 D HA -0.122 4.509 4.640 -0.014 0.000 0.214 273 D C -0.486 175.711 176.300 -0.172 0.000 1.145 273 D CA 1.318 55.225 54.000 -0.154 0.000 0.958 273 D CB -1.510 39.245 40.800 -0.076 0.000 1.117 273 D HN 0.586 nan 8.370 nan 0.000 0.416 274 D N 0.521 120.804 120.400 -0.195 0.000 2.313 274 D HA 0.217 4.848 4.640 -0.014 0.000 0.239 274 D C 1.217 177.366 176.300 -0.251 0.000 1.142 274 D CA 0.197 54.097 54.000 -0.166 0.000 0.847 274 D CB 0.870 41.597 40.800 -0.123 0.000 1.082 274 D HN 0.083 nan 8.370 nan 0.000 0.480 275 T N 0.647 115.088 114.554 -0.189 0.000 3.129 275 T HA -0.042 4.299 4.350 -0.014 0.000 0.251 275 T C 1.500 176.161 174.700 -0.065 0.000 1.117 275 T CA 0.125 62.110 62.100 -0.192 0.000 1.034 275 T CB 0.115 69.000 68.868 0.028 0.000 0.968 275 T HN 0.444 nan 8.240 nan 0.000 0.526 276 Q N 0.093 119.861 119.800 -0.053 0.000 2.112 276 Q HA -0.166 4.165 4.340 -0.014 0.000 0.206 276 Q C 1.700 177.722 176.000 0.036 0.000 0.987 276 Q CA 1.672 57.475 55.803 -0.000 0.000 0.858 276 Q CB -0.376 28.359 28.738 -0.005 0.000 0.905 276 Q HN 0.706 nan 8.270 nan 0.000 0.420 277 F N -0.662 119.203 119.950 -0.141 0.000 2.161 277 F HA -0.277 4.242 4.527 -0.013 0.000 0.300 277 F C 1.438 177.266 175.800 0.047 0.000 1.089 277 F CA 1.322 59.260 58.000 -0.103 0.000 1.282 277 F CB -0.074 38.798 39.000 -0.213 0.000 1.010 277 F HN 0.222 nan 8.300 nan 0.000 0.485 278 W N 1.072 122.339 121.300 -0.056 0.000 2.409 278 W HA -0.106 4.545 4.660 -0.015 0.000 0.299 278 W C 2.265 178.702 176.519 -0.138 0.000 1.203 278 W CA 0.946 58.208 57.345 -0.138 0.000 1.298 278 W CB -1.394 28.032 29.460 -0.057 0.000 1.127 278 W HN 0.083 nan 8.180 nan 0.000 0.528 279 D N 0.175 120.658 120.400 0.139 0.000 2.097 279 D HA -0.136 4.496 4.640 -0.014 0.000 0.195 279 D C 2.331 178.632 176.300 0.002 0.000 0.989 279 D CA 1.326 55.360 54.000 0.058 0.000 0.827 279 D CB -0.767 40.059 40.800 0.043 0.000 0.966 279 D HN 0.128 nan 8.370 nan 0.000 0.456 280 L N 0.342 121.545 121.223 -0.033 0.000 2.275 280 L HA -0.043 4.289 4.340 -0.014 0.000 0.215 280 L C 1.241 178.052 176.870 -0.098 0.000 1.119 280 L CA 0.721 55.524 54.840 -0.062 0.000 0.790 280 L CB -0.121 41.900 42.059 -0.065 0.000 0.919 280 L HN -0.015 nan 8.230 nan 0.000 0.443 281 N N 0.190 118.806 118.700 -0.140 0.000 2.275 281 N HA 0.204 4.936 4.740 -0.014 0.000 0.236 281 N C 0.265 175.734 175.510 -0.067 0.000 1.154 281 N CA 0.013 52.974 53.050 -0.148 0.000 0.866 281 N CB 0.691 38.983 38.487 -0.326 0.000 1.093 281 N HN 0.072 nan 8.380 nan 0.000 0.515 282 A N 1.170 123.969 122.820 -0.034 0.000 2.561 282 A HA -0.066 4.246 4.320 -0.014 0.000 0.234 282 A C 1.615 179.196 177.584 -0.005 0.000 1.055 282 A CA 0.171 52.197 52.037 -0.019 0.000 0.756 282 A CB 0.487 19.482 19.000 -0.008 0.000 0.986 282 A HN 0.267 nan 8.150 nan 0.000 0.505 283 K N 0.581 120.977 120.400 -0.007 0.000 2.052 283 K HA -0.191 4.120 4.320 -0.014 0.000 0.215 283 K C 0.220 176.835 176.600 0.025 0.000 1.053 283 K CA 1.737 58.030 56.287 0.010 0.000 0.934 283 K CB -0.208 32.290 32.500 -0.003 0.000 0.717 283 K HN 0.511 nan 8.250 nan 0.000 0.450 284 L N 1.158 122.391 121.223 0.016 0.000 3.108 284 L HA 0.224 4.555 4.340 -0.014 0.000 0.251 284 L C -0.462 176.421 176.870 0.022 0.000 1.315 284 L CA -0.066 54.788 54.840 0.023 0.000 1.048 284 L CB 0.461 42.529 42.059 0.015 0.000 1.432 284 L HN -0.055 nan 8.230 nan 0.000 0.543 285 V N 1.467 121.396 119.914 0.025 0.000 2.763 285 V HA 0.008 4.120 4.120 -0.014 0.000 0.306 285 V C 1.833 177.943 176.094 0.027 0.000 1.059 285 V CA 0.015 62.326 62.300 0.018 0.000 1.138 285 V CB 1.073 32.900 31.823 0.007 0.000 0.940 285 V HN 0.719 nan 8.190 nan 0.000 0.489 286 E N 6.100 126.309 120.200 0.016 0.000 2.038 286 E HA -0.162 4.180 4.350 -0.014 0.000 0.195 286 E C 0.366 176.978 176.600 0.020 0.000 1.000 286 E CA 1.563 57.973 56.400 0.016 0.000 0.803 286 E CB -0.115 29.588 29.700 0.005 0.000 0.750 286 E HN 0.478 nan 8.360 nan 0.000 0.448 287 I N 3.437 124.011 120.570 0.008 0.000 2.411 287 I HA 0.312 4.474 4.170 -0.014 0.000 0.284 287 I C -2.405 173.703 176.117 -0.015 0.000 1.012 287 I CA -2.759 58.539 61.300 -0.003 0.000 1.119 287 I CB 1.323 39.312 38.000 -0.020 0.000 1.261 287 I HN -0.039 nan 8.210 nan 0.000 0.448 288 P HA 0.171 nan 4.420 nan 0.000 0.274 288 P C 0.012 177.241 177.300 -0.118 0.000 1.246 288 P CA -0.064 63.003 63.100 -0.055 0.000 0.795 288 P CB 0.500 32.164 31.700 -0.060 0.000 1.006 289 T N -2.309 112.167 114.554 -0.131 0.000 2.860 289 T HA 0.133 4.474 4.350 -0.014 0.000 0.299 289 T C 1.266 175.848 174.700 -0.198 0.000 1.045 289 T CA -0.446 61.574 62.100 -0.133 0.000 1.071 289 T CB 0.741 69.550 68.868 -0.099 0.000 0.985 289 T HN 0.375 nan 8.240 nan 0.000 0.537 290 K N 0.246 120.546 120.400 -0.166 0.000 2.097 290 K HA -0.091 4.221 4.320 -0.014 0.000 0.206 290 K C 2.285 178.752 176.600 -0.221 0.000 1.049 290 K CA 1.057 57.224 56.287 -0.200 0.000 0.933 290 K CB -0.172 32.243 32.500 -0.142 0.000 0.717 290 K HN 0.543 nan 8.250 nan 0.000 0.442 291 M N 0.428 119.934 119.600 -0.157 0.000 2.082 291 M HA -0.219 4.252 4.480 -0.014 0.000 0.258 291 M C 2.227 178.371 176.300 -0.259 0.000 1.069 291 M CA 1.637 56.849 55.300 -0.147 0.000 1.102 291 M CB -0.872 31.703 32.600 -0.042 0.000 1.336 291 M HN 0.184 nan 8.290 nan 0.000 0.404 292 R N -0.103 120.229 120.500 -0.281 0.000 2.073 292 R HA -0.127 4.204 4.340 -0.014 0.000 0.234 292 R C 2.055 177.831 176.300 -0.873 0.000 1.134 292 R CA 1.702 57.569 56.100 -0.389 0.000 0.952 292 R CB -0.200 29.945 30.300 -0.258 0.000 0.850 292 R HN 0.215 nan 8.270 nan 0.000 0.433 293 V N 1.249 120.587 119.914 -0.961 0.000 2.343 293 V HA -0.221 3.891 4.120 -0.014 0.000 0.247 293 V C 2.038 177.763 176.094 -0.615 0.000 1.051 293 V CA 2.104 63.651 62.300 -1.255 0.000 1.036 293 V CB -0.528 30.784 31.823 -0.852 0.000 0.654 293 V HN 0.431 nan 8.190 nan 0.000 0.451 294 E N -0.093 119.853 120.200 -0.423 0.000 2.118 294 E HA -0.268 4.073 4.350 -0.014 0.000 0.195 294 E C 2.420 178.713 176.600 -0.512 0.000 0.992 294 E CA 1.314 57.557 56.400 -0.263 0.000 0.804 294 E CB -0.228 29.351 29.700 -0.202 0.000 0.741 294 E HN 0.458 nan 8.360 nan 0.000 0.458 295 R N 0.226 120.281 120.500 -0.741 0.000 2.120 295 R HA -0.153 4.179 4.340 -0.014 0.000 0.234 295 R C 1.599 177.642 176.300 -0.429 0.000 1.123 295 R CA 1.316 56.759 56.100 -1.095 0.000 0.975 295 R CB -0.065 29.884 30.300 -0.583 0.000 0.866 295 R HN 0.237 nan 8.270 nan 0.000 0.446 296 W N -0.015 121.171 121.300 -0.191 0.000 2.364 296 W HA -0.016 4.635 4.660 -0.015 0.000 0.281 296 W C 1.973 178.545 176.519 0.088 0.000 1.219 296 W CA 0.687 58.035 57.345 0.005 0.000 1.220 296 W CB -0.780 28.777 29.460 0.163 0.000 1.127 296 W HN 0.239 nan 8.180 nan 0.000 0.556 297 A N -1.016 121.924 122.820 0.200 0.000 2.208 297 A HA 0.033 4.345 4.320 -0.014 0.000 0.209 297 A C 1.630 179.421 177.584 0.345 0.000 1.161 297 A CA 0.453 52.585 52.037 0.158 0.000 0.782 297 A CB -0.834 18.199 19.000 0.056 0.000 0.816 297 A HN 0.065 nan 8.150 nan 0.000 0.477 298 F N 0.962 120.983 119.950 0.118 0.000 2.187 298 F HA 0.074 4.592 4.527 -0.015 0.000 0.295 298 F C 1.277 177.190 175.800 0.188 0.000 1.091 298 F CA 0.667 58.684 58.000 0.028 0.000 1.308 298 F CB -0.512 38.351 39.000 -0.229 0.000 1.030 298 F HN 0.561 nan 8.300 nan 0.000 0.487 299 N N -3.135 115.841 118.700 0.459 0.000 2.961 299 N HA -0.004 4.727 4.740 -0.014 0.000 0.245 299 N C 0.120 175.624 175.510 -0.010 0.000 1.404 299 N CA -0.497 52.747 53.050 0.324 0.000 0.880 299 N CB 0.655 39.337 38.487 0.326 0.000 1.461 299 N HN -0.122 nan 8.380 nan 0.000 0.510 300 F N 2.179 121.759 119.950 -0.617 0.000 2.171 300 F HA -0.151 4.368 4.527 -0.014 0.000 0.300 300 F C 2.676 178.145 175.800 -0.552 0.000 1.090 300 F CA 2.280 59.586 58.000 -1.157 0.000 1.293 300 F CB -0.398 37.954 39.000 -1.080 0.000 1.013 300 F HN 0.697 nan 8.300 nan 0.000 0.486 301 S N -0.369 115.177 115.700 -0.257 0.000 2.382 301 S HA -0.197 4.264 4.470 -0.014 0.000 0.228 301 S C 1.872 176.363 174.600 -0.183 0.000 1.027 301 S CA 1.261 59.336 58.200 -0.207 0.000 0.991 301 S CB -0.656 62.551 63.200 0.011 0.000 0.823 301 S HN 0.447 nan 8.310 nan 0.000 0.469 302 E N 1.159 121.337 120.200 -0.037 0.000 2.077 302 E HA -0.070 4.272 4.350 -0.014 0.000 0.193 302 E C 2.021 178.567 176.600 -0.090 0.000 0.989 302 E CA 0.993 57.430 56.400 0.063 0.000 0.800 302 E CB -0.606 29.236 29.700 0.237 0.000 0.746 302 E HN 0.542 nan 8.360 nan 0.000 0.452 303 L N 0.811 121.866 121.223 -0.281 0.000 2.005 303 L HA -0.126 4.205 4.340 -0.014 0.000 0.207 303 L C 2.135 178.592 176.870 -0.689 0.000 1.072 303 L CA 1.318 55.822 54.840 -0.560 0.000 0.744 303 L CB -0.431 41.302 42.059 -0.543 0.000 0.895 303 L HN 0.017 nan 8.230 nan 0.000 0.433 304 I N -0.155 119.947 120.570 -0.781 0.000 2.286 304 I HA -0.224 3.938 4.170 -0.014 0.000 0.248 304 I C 2.593 178.474 176.117 -0.393 0.000 1.115 304 I CA 1.342 62.218 61.300 -0.707 0.000 1.392 304 I CB -1.147 36.271 38.000 -0.969 0.000 1.065 304 I HN 0.351 nan 8.210 nan 0.000 0.418 305 R N 0.155 120.485 120.500 -0.284 0.000 2.276 305 R HA -0.047 4.285 4.340 -0.014 0.000 0.203 305 R C 0.431 176.671 176.300 -0.099 0.000 1.017 305 R CA 0.203 56.226 56.100 -0.130 0.000 1.010 305 R CB -0.059 30.204 30.300 -0.062 0.000 0.900 305 R HN 0.230 nan 8.270 nan 0.000 0.469 306 D N 0.813 121.115 120.400 -0.164 0.000 2.317 306 D HA 0.078 4.709 4.640 -0.014 0.000 0.234 306 D C -1.625 174.572 176.300 -0.172 0.000 1.112 306 D CA -2.569 51.369 54.000 -0.104 0.000 0.840 306 D CB 1.675 42.455 40.800 -0.033 0.000 1.078 306 D HN -0.121 nan 8.370 nan 0.000 0.486 307 P HA -0.167 nan 4.420 nan 0.000 0.216 307 P C 1.149 178.400 177.300 -0.082 0.000 1.150 307 P CA 0.921 63.982 63.100 -0.066 0.000 0.837 307 P CB 0.591 32.282 31.700 -0.014 0.000 0.786 308 K N 0.306 120.684 120.400 -0.036 0.000 2.097 308 K HA -0.026 4.285 4.320 -0.014 0.000 0.205 308 K C 2.294 178.722 176.600 -0.286 0.000 1.050 308 K CA 1.718 58.014 56.287 0.015 0.000 0.938 308 K CB -1.385 31.267 32.500 0.253 0.000 0.718 308 K HN 0.108 nan 8.250 nan 0.000 0.442 309 G N 0.067 108.386 108.800 -0.801 0.000 2.404 309 G HA2 -0.255 3.696 3.960 -0.014 0.000 0.215 309 G HA3 -0.255 3.696 3.960 -0.014 0.000 0.215 309 G C 1.645 176.075 174.900 -0.783 0.000 1.174 309 G CA 0.661 44.725 45.100 -1.725 0.000 0.780 309 G HN 0.299 nan 8.290 nan 0.000 0.537 310 R N 0.096 120.307 120.500 -0.483 0.000 2.096 310 R HA -0.087 4.244 4.340 -0.014 0.000 0.235 310 R C 2.588 178.834 176.300 -0.090 0.000 1.127 310 R CA 1.729 57.686 56.100 -0.238 0.000 0.968 310 R CB -0.312 29.882 30.300 -0.177 0.000 0.861 310 R HN 0.526 nan 8.270 nan 0.000 0.440 311 Q N -0.375 119.372 119.800 -0.089 0.000 2.084 311 Q HA -0.161 4.170 4.340 -0.014 0.000 0.202 311 Q C 1.992 178.031 176.000 0.064 0.000 0.978 311 Q CA 1.950 57.755 55.803 0.002 0.000 0.844 311 Q CB -0.093 28.649 28.738 0.007 0.000 0.898 311 Q HN 0.249 nan 8.270 nan 0.000 0.426 312 S N -0.498 115.226 115.700 0.041 0.000 2.368 312 S HA -0.146 4.316 4.470 -0.014 0.000 0.224 312 S C 1.600 176.361 174.600 0.269 0.000 1.029 312 S CA 1.016 59.342 58.200 0.211 0.000 0.988 312 S CB -0.461 62.928 63.200 0.316 0.000 0.838 312 S HN 0.549 nan 8.310 nan 0.000 0.462 313 F N 2.499 122.319 119.950 -0.216 0.000 2.134 313 F HA -0.032 4.487 4.527 -0.014 0.000 0.299 313 F C 2.407 178.222 175.800 0.024 0.000 1.097 313 F CA 2.035 59.826 58.000 -0.348 0.000 1.264 313 F CB -0.971 37.712 39.000 -0.527 0.000 1.001 313 F HN 0.280 nan 8.300 nan 0.000 0.479 314 Q N -0.525 119.271 119.800 -0.008 0.000 2.124 314 Q HA -0.284 4.048 4.340 -0.014 0.000 0.202 314 Q C 2.138 178.145 176.000 0.011 0.000 0.977 314 Q CA 2.141 57.914 55.803 -0.050 0.000 0.850 314 Q CB -1.141 27.613 28.738 0.026 0.000 0.901 314 Q HN 0.632 nan 8.270 nan 0.000 0.429 315 Y N -0.406 119.903 120.300 0.014 0.000 2.181 315 Y HA -0.237 4.305 4.550 -0.014 0.000 0.288 315 Y C 1.856 177.783 175.900 0.045 0.000 1.146 315 Y CA 1.796 59.919 58.100 0.038 0.000 1.164 315 Y CB -0.397 38.122 38.460 0.099 0.000 0.982 315 Y HN 0.289 nan 8.280 nan 0.000 0.515 316 F N 0.376 120.343 119.950 0.029 0.000 2.095 316 F HA -0.271 4.247 4.527 -0.014 0.000 0.298 316 F C 1.824 177.499 175.800 -0.209 0.000 1.104 316 F CA 1.895 59.879 58.000 -0.027 0.000 1.232 316 F CB -0.659 38.489 39.000 0.248 0.000 0.987 316 F HN 0.023 nan 8.300 nan 0.000 0.475 317 L N 0.222 121.221 121.223 -0.373 0.000 2.017 317 L HA -0.236 4.095 4.340 -0.014 0.000 0.208 317 L C 2.505 179.131 176.870 -0.407 0.000 1.073 317 L CA 1.706 56.265 54.840 -0.469 0.000 0.745 317 L CB -0.824 40.997 42.059 -0.397 0.000 0.894 317 L HN 0.096 nan 8.230 nan 0.000 0.432 318 K N -0.102 120.093 120.400 -0.342 0.000 2.103 318 K HA -0.174 4.137 4.320 -0.014 0.000 0.207 318 K C 2.126 178.390 176.600 -0.560 0.000 1.048 318 K CA 1.077 57.155 56.287 -0.350 0.000 0.930 318 K CB -0.048 32.296 32.500 -0.261 0.000 0.716 318 K HN 0.090 nan 8.250 nan 0.000 0.444 319 K N 0.982 121.012 120.400 -0.618 0.000 2.209 319 K HA -0.137 4.174 4.320 -0.014 0.000 0.204 319 K C 1.406 177.606 176.600 -0.667 0.000 1.048 319 K CA 1.213 57.105 56.287 -0.658 0.000 0.940 319 K CB -0.010 32.148 32.500 -0.569 0.000 0.729 319 K HN 0.273 nan 8.250 nan 0.000 0.451 320 E N -0.771 119.078 120.200 -0.584 0.000 2.463 320 E HA 0.062 4.403 4.350 -0.014 0.000 0.193 320 E C -0.860 175.686 176.600 -0.089 0.000 1.041 320 E CA -0.245 55.945 56.400 -0.350 0.000 0.879 320 E CB -0.076 29.351 29.700 -0.455 0.000 0.997 320 E HN 0.143 nan 8.360 nan 0.000 0.478 321 F N -1.167 118.685 119.950 -0.164 0.000 3.080 321 F HA -0.269 4.250 4.527 -0.014 0.000 0.292 321 F C 0.625 176.384 175.800 -0.068 0.000 0.891 321 F CA 0.501 58.447 58.000 -0.090 0.000 1.086 321 F CB -2.069 36.900 39.000 -0.053 0.000 1.095 321 F HN -0.022 nan 8.300 nan 0.000 0.633 322 S N -0.786 114.898 115.700 -0.027 0.000 2.749 322 S HA 0.274 4.735 4.470 -0.014 0.000 0.246 322 S C 1.634 176.207 174.600 -0.045 0.000 1.023 322 S CA 0.186 58.369 58.200 -0.028 0.000 1.012 322 S CB 0.848 64.000 63.200 -0.081 0.000 0.942 322 S HN 0.566 nan 8.310 nan 0.000 0.531 323 G N 1.297 110.069 108.800 -0.047 0.000 3.186 323 G HA2 0.009 3.960 3.960 -0.014 0.000 0.214 323 G HA3 0.009 3.960 3.960 -0.014 0.000 0.214 323 G C 0.818 175.756 174.900 0.064 0.000 1.222 323 G CA 0.170 45.251 45.100 -0.031 0.000 0.921 323 G HN 0.336 nan 8.290 nan 0.000 0.504 324 E N -0.014 120.252 120.200 0.110 0.000 2.485 324 E HA 0.019 4.361 4.350 -0.014 0.000 0.213 324 E C 1.475 178.217 176.600 0.236 0.000 0.923 324 E CA -0.217 56.319 56.400 0.227 0.000 1.054 324 E CB 0.021 29.880 29.700 0.265 0.000 1.077 324 E HN 0.160 nan 8.360 nan 0.000 0.509 325 N N 1.450 120.234 118.700 0.141 0.000 2.104 325 N HA -0.139 4.592 4.740 -0.014 0.000 0.190 325 N C 1.687 177.341 175.510 0.241 0.000 1.024 325 N CA 0.791 53.938 53.050 0.162 0.000 0.853 325 N CB -0.171 38.373 38.487 0.095 0.000 1.008 325 N HN 0.090 nan 8.380 nan 0.000 0.424 326 L N 0.554 121.888 121.223 0.185 0.000 2.109 326 L HA 0.118 4.449 4.340 -0.014 0.000 0.207 326 L C 2.157 179.171 176.870 0.240 0.000 1.086 326 L CA 1.318 56.288 54.840 0.216 0.000 0.760 326 L CB -1.270 40.866 42.059 0.128 0.000 0.910 326 L HN 0.168 nan 8.230 nan 0.000 0.437 327 G N -1.310 107.617 108.800 0.210 0.000 2.440 327 G HA2 -0.365 3.587 3.960 -0.014 0.000 0.218 327 G HA3 -0.365 3.587 3.960 -0.014 0.000 0.218 327 G C 1.634 176.531 174.900 -0.005 0.000 1.154 327 G CA 0.892 46.123 45.100 0.217 0.000 0.767 327 G HN 0.402 nan 8.290 nan 0.000 0.552 328 F N 0.046 119.760 119.950 -0.394 0.000 2.102 328 F HA -0.013 4.506 4.527 -0.014 0.000 0.298 328 F C 2.315 177.908 175.800 -0.345 0.000 1.105 328 F CA 1.460 58.906 58.000 -0.925 0.000 1.239 328 F CB -0.419 38.134 39.000 -0.745 0.000 0.991 328 F HN 0.255 nan 8.300 nan 0.000 0.474 329 W N 1.770 122.906 121.300 -0.273 0.000 2.338 329 W HA -0.198 4.453 4.660 -0.015 0.000 0.304 329 W C 2.257 178.637 176.519 -0.230 0.000 1.212 329 W CA 2.449 59.657 57.345 -0.228 0.000 1.264 329 W CB -0.354 29.136 29.460 0.050 0.000 1.142 329 W HN 0.137 nan 8.180 nan 0.000 0.512 330 E N -0.254 119.961 120.200 0.025 0.000 2.106 330 E HA -0.182 4.159 4.350 -0.014 0.000 0.192 330 E C 2.330 178.777 176.600 -0.256 0.000 0.984 330 E CA 1.224 57.569 56.400 -0.093 0.000 0.806 330 E CB -0.557 29.207 29.700 0.107 0.000 0.750 330 E HN 0.319 nan 8.360 nan 0.000 0.458 331 A N 0.684 123.331 122.820 -0.289 0.000 1.902 331 A HA -0.205 4.107 4.320 -0.014 0.000 0.217 331 A C 2.363 179.707 177.584 -0.400 0.000 1.181 331 A CA 1.248 53.118 52.037 -0.277 0.000 0.623 331 A CB -0.791 18.062 19.000 -0.244 0.000 0.818 331 A HN 0.372 nan 8.150 nan 0.000 0.443 332 C N -1.307 117.608 119.300 -0.641 0.000 2.457 332 C HA 0.009 4.461 4.460 -0.014 0.000 0.278 332 C C 2.630 177.277 174.990 -0.571 0.000 1.309 332 C CA 1.112 59.749 59.018 -0.635 0.000 1.735 332 C CB -0.947 26.308 27.740 -0.809 0.000 1.992 332 C HN 0.754 nan 8.230 nan 0.000 0.493 333 E N 1.640 121.441 120.200 -0.664 0.000 2.051 333 E HA -0.214 4.127 4.350 -0.014 0.000 0.192 333 E C 1.621 178.066 176.600 -0.258 0.000 0.991 333 E CA 1.871 57.958 56.400 -0.521 0.000 0.799 333 E CB -0.362 28.928 29.700 -0.684 0.000 0.748 333 E HN 0.623 nan 8.360 nan 0.000 0.449 334 D N -0.938 119.328 120.400 -0.223 0.000 2.144 334 D HA -0.166 4.466 4.640 -0.014 0.000 0.199 334 D C 1.935 178.139 176.300 -0.159 0.000 0.984 334 D CA 1.021 54.945 54.000 -0.127 0.000 0.834 334 D CB -0.189 40.554 40.800 -0.094 0.000 0.955 334 D HN 0.237 nan 8.370 nan 0.000 0.465 335 L N 0.952 122.040 121.223 -0.225 0.000 1.989 335 L HA -0.141 4.191 4.340 -0.014 0.000 0.211 335 L C 2.178 178.864 176.870 -0.306 0.000 1.071 335 L CA 2.019 56.719 54.840 -0.232 0.000 0.749 335 L CB -0.759 41.149 42.059 -0.252 0.000 0.890 335 L HN -0.035 nan 8.230 nan 0.000 0.431 336 K N -1.884 118.251 120.400 -0.443 0.000 2.057 336 K HA -0.181 4.130 4.320 -0.014 0.000 0.206 336 K C 1.687 177.909 176.600 -0.630 0.000 1.050 336 K CA 1.963 57.850 56.287 -0.666 0.000 0.935 336 K CB -0.257 31.716 32.500 -0.877 0.000 0.715 336 K HN 0.510 nan 8.250 nan 0.000 0.439 337 Y N -0.618 119.561 120.300 -0.202 0.000 2.444 337 Y HA 0.266 4.808 4.550 -0.014 0.000 0.249 337 Y C 1.235 177.066 175.900 -0.116 0.000 1.134 337 Y CA -0.595 57.418 58.100 -0.145 0.000 1.261 337 Y CB 0.945 39.329 38.460 -0.127 0.000 1.143 337 Y HN 0.085 nan 8.280 nan 0.000 0.523 338 G N -0.441 108.354 108.800 -0.008 0.000 2.509 338 G HA2 -0.009 3.943 3.960 -0.014 0.000 0.269 338 G HA3 -0.009 3.943 3.960 -0.014 0.000 0.269 338 G C -0.885 173.995 174.900 -0.033 0.000 1.416 338 G CA -0.480 44.610 45.100 -0.017 0.000 1.052 338 G HN 0.013 nan 8.290 nan 0.000 0.542 339 D N -0.348 120.035 120.400 -0.029 0.000 2.493 339 D HA 0.002 4.634 4.640 -0.014 0.000 0.240 339 D C 0.769 177.046 176.300 -0.040 0.000 1.142 339 D CA 0.102 54.086 54.000 -0.027 0.000 0.872 339 D CB 1.026 41.814 40.800 -0.019 0.000 1.173 339 D HN 0.172 nan 8.370 nan 0.000 0.467 340 Q N 1.707 121.485 119.800 -0.037 0.000 2.384 340 Q HA -0.040 4.292 4.340 -0.014 0.000 0.207 340 Q C 1.978 177.960 176.000 -0.030 0.000 0.904 340 Q CA 0.188 55.964 55.803 -0.045 0.000 0.933 340 Q CB 0.135 28.845 28.738 -0.047 0.000 1.077 340 Q HN 0.610 nan 8.270 nan 0.000 0.522 341 S N 0.740 116.428 115.700 -0.020 0.000 2.419 341 S HA -0.125 4.336 4.470 -0.014 0.000 0.235 341 S C 1.669 176.261 174.600 -0.012 0.000 1.019 341 S CA 0.967 59.160 58.200 -0.012 0.000 0.982 341 S CB -0.075 63.120 63.200 -0.008 0.000 0.789 341 S HN 0.302 nan 8.310 nan 0.000 0.490 342 K N 1.397 121.786 120.400 -0.019 0.000 2.243 342 K HA 0.109 4.421 4.320 -0.014 0.000 0.201 342 K C 2.250 178.836 176.600 -0.024 0.000 1.051 342 K CA 0.922 57.198 56.287 -0.018 0.000 0.970 342 K CB -0.637 31.851 32.500 -0.020 0.000 0.755 342 K HN 0.427 nan 8.250 nan 0.000 0.465 343 V N 0.847 120.738 119.914 -0.038 0.000 2.277 343 V HA -0.397 3.714 4.120 -0.014 0.000 0.255 343 V C 2.301 178.372 176.094 -0.039 0.000 1.074 343 V CA 2.155 64.422 62.300 -0.056 0.000 1.058 343 V CB -0.813 30.966 31.823 -0.073 0.000 0.656 343 V HN 0.266 nan 8.190 nan 0.000 0.449 344 K N 0.093 120.483 120.400 -0.017 0.000 2.009 344 K HA -0.233 4.078 4.320 -0.014 0.000 0.210 344 K C 2.361 178.960 176.600 -0.002 0.000 1.049 344 K CA 2.172 58.456 56.287 -0.005 0.000 0.929 344 K CB -0.269 32.236 32.500 0.009 0.000 0.714 344 K HN 0.709 nan 8.250 nan 0.000 0.440 345 E N 0.308 120.510 120.200 0.002 0.000 2.072 345 E HA -0.191 4.150 4.350 -0.014 0.000 0.191 345 E C 2.099 178.709 176.600 0.018 0.000 0.985 345 E CA 1.012 57.419 56.400 0.012 0.000 0.801 345 E CB 0.064 29.770 29.700 0.011 0.000 0.750 345 E HN 0.253 nan 8.360 nan 0.000 0.452 346 K N 0.562 120.964 120.400 0.003 0.000 2.057 346 K HA -0.130 4.181 4.320 -0.014 0.000 0.207 346 K C 2.136 178.746 176.600 0.017 0.000 1.049 346 K CA 1.057 57.347 56.287 0.005 0.000 0.931 346 K CB -0.072 32.414 32.500 -0.024 0.000 0.714 346 K HN 0.036 nan 8.250 nan 0.000 0.440 347 A N 1.409 124.226 122.820 -0.006 0.000 1.877 347 A HA -0.178 4.134 4.320 -0.014 0.000 0.216 347 A C 1.982 179.610 177.584 0.073 0.000 1.186 347 A CA 1.553 53.590 52.037 0.001 0.000 0.620 347 A CB -0.464 18.505 19.000 -0.052 0.000 0.822 347 A HN 0.297 nan 8.150 nan 0.000 0.443 348 E N -0.523 119.714 120.200 0.062 0.000 2.150 348 E HA -0.174 4.167 4.350 -0.014 0.000 0.193 348 E C 1.979 178.677 176.600 0.162 0.000 0.985 348 E CA 1.413 57.877 56.400 0.105 0.000 0.814 348 E CB -0.131 29.602 29.700 0.056 0.000 0.752 348 E HN 0.765 nan 8.360 nan 0.000 0.466 349 E N 0.831 121.102 120.200 0.119 0.000 2.106 349 E HA -0.103 4.238 4.350 -0.014 0.000 0.192 349 E C 2.012 178.714 176.600 0.171 0.000 0.984 349 E CA 0.911 57.382 56.400 0.118 0.000 0.806 349 E CB -0.332 29.416 29.700 0.079 0.000 0.750 349 E HN 0.240 nan 8.360 nan 0.000 0.458 350 I N -0.043 120.657 120.570 0.217 0.000 2.202 350 I HA -0.227 3.934 4.170 -0.014 0.000 0.242 350 I C 2.201 178.566 176.117 0.414 0.000 1.091 350 I CA 1.351 62.869 61.300 0.363 0.000 1.368 350 I CB -0.473 37.677 38.000 0.250 0.000 1.058 350 I HN 0.190 nan 8.210 nan 0.000 0.410 351 Y N 2.230 122.657 120.300 0.211 0.000 2.097 351 Y HA -0.305 4.236 4.550 -0.014 0.000 0.282 351 Y C 2.482 178.470 175.900 0.146 0.000 1.152 351 Y CA 1.766 59.969 58.100 0.172 0.000 1.136 351 Y CB -0.232 38.288 38.460 0.100 0.000 0.975 351 Y HN -0.041 nan 8.280 nan 0.000 0.498 352 K N -0.539 119.932 120.400 0.118 0.000 2.147 352 K HA -0.177 4.134 4.320 -0.014 0.000 0.205 352 K C 1.890 178.450 176.600 -0.067 0.000 1.049 352 K CA 1.497 57.785 56.287 0.002 0.000 0.936 352 K CB -0.315 32.244 32.500 0.099 0.000 0.722 352 K HN 0.321 nan 8.250 nan 0.000 0.446 353 L N -0.778 120.422 121.223 -0.038 0.000 2.162 353 L HA 0.053 4.385 4.340 -0.014 0.000 0.205 353 L C 1.353 178.030 176.870 -0.323 0.000 1.086 353 L CA 1.570 56.290 54.840 -0.201 0.000 0.778 353 L CB 0.099 41.985 42.059 -0.288 0.000 0.928 353 L HN 0.009 nan 8.230 nan 0.000 0.446 354 F N -2.427 117.502 119.950 -0.034 0.000 2.637 354 F HA 0.215 4.734 4.527 -0.014 0.000 0.284 354 F C 1.739 177.354 175.800 -0.308 0.000 1.105 354 F CA 0.261 58.198 58.000 -0.105 0.000 1.356 354 F CB 0.265 39.269 39.000 0.007 0.000 1.096 354 F HN -0.176 nan 8.300 nan 0.000 0.616 355 L N -1.010 120.105 121.223 -0.181 0.000 2.577 355 L HA 0.439 4.770 4.340 -0.014 0.000 0.225 355 L C 1.161 177.819 176.870 -0.354 0.000 1.053 355 L CA -0.089 54.540 54.840 -0.351 0.000 0.866 355 L CB -0.326 41.571 42.059 -0.270 0.000 1.132 355 L HN -0.080 nan 8.230 nan 0.000 0.486 356 A N 1.108 123.563 122.820 -0.609 0.000 2.425 356 A HA 0.347 4.658 4.320 -0.014 0.000 0.242 356 A C -2.231 175.360 177.584 0.011 0.000 1.077 356 A CA -0.882 50.906 52.037 -0.414 0.000 0.781 356 A CB -0.629 18.137 19.000 -0.389 0.000 1.020 356 A HN -0.057 nan 8.150 nan 0.000 0.494 357 P HA 0.229 nan 4.420 nan 0.000 0.262 357 P C 0.945 178.226 177.300 -0.031 0.000 1.182 357 P CA 1.916 65.030 63.100 0.023 0.000 0.761 357 P CB 0.486 32.196 31.700 0.017 0.000 0.795 358 G N 1.925 110.653 108.800 -0.121 0.000 2.162 358 G HA2 -0.204 3.747 3.960 -0.014 0.000 0.260 358 G HA3 -0.204 3.747 3.960 -0.014 0.000 0.260 358 G C 0.500 175.375 174.900 -0.042 0.000 0.976 358 G CA -0.021 45.013 45.100 -0.110 0.000 0.655 358 G HN 0.853 nan 8.290 nan 0.000 0.533 359 A N -0.268 122.580 122.820 0.047 0.000 2.555 359 A HA 0.515 4.826 4.320 -0.014 0.000 0.233 359 A C 1.415 179.024 177.584 0.042 0.000 1.060 359 A CA 1.101 53.173 52.037 0.058 0.000 0.759 359 A CB 0.125 19.199 19.000 0.123 0.000 0.995 359 A HN 0.560 nan 8.150 nan 0.000 0.506 360 R N 0.539 121.017 120.500 -0.036 0.000 2.276 360 R HA 0.044 4.375 4.340 -0.014 0.000 0.196 360 R C 0.205 176.464 176.300 -0.068 0.000 0.961 360 R CA 0.702 56.773 56.100 -0.048 0.000 1.024 360 R CB 0.133 30.392 30.300 -0.068 0.000 0.940 360 R HN 0.671 nan 8.270 nan 0.000 0.480 361 R N -0.055 120.364 120.500 -0.136 0.000 2.772 361 R HA 0.068 4.400 4.340 -0.014 0.000 0.358 361 R C -1.245 175.075 176.300 0.034 0.000 1.143 361 R CA -0.493 55.524 56.100 -0.140 0.000 1.153 361 R CB 0.248 30.237 30.300 -0.517 0.000 1.329 361 R HN 0.056 nan 8.270 nan 0.000 0.615 362 W N 3.754 125.018 121.300 -0.061 0.000 2.264 362 W HA 0.068 4.720 4.660 -0.014 0.000 0.331 362 W C 0.092 176.619 176.519 0.013 0.000 1.364 362 W CA 0.001 57.325 57.345 -0.035 0.000 1.253 362 W CB 0.536 29.962 29.460 -0.056 0.000 1.215 362 W HN 0.182 nan 8.180 nan 0.000 0.561 363 I N 4.525 124.591 120.570 -0.839 0.000 2.785 363 I HA 0.465 4.627 4.170 -0.014 0.000 0.302 363 I C -1.292 173.838 176.117 -1.645 0.000 1.069 363 I CA -1.171 59.548 61.300 -0.969 0.000 1.045 363 I CB 1.529 39.255 38.000 -0.456 0.000 1.236 363 I HN 0.515 nan 8.210 nan 0.000 0.429 364 N N 4.698 122.687 118.700 -1.185 0.000 2.455 364 N HA 0.659 5.390 4.740 -0.014 0.000 0.280 364 N C -0.711 174.608 175.510 -0.318 0.000 1.055 364 N CA -0.507 52.093 53.050 -0.750 0.000 0.961 364 N CB 0.791 39.139 38.487 -0.232 0.000 1.121 364 N HN 0.701 nan 8.380 nan 0.000 0.476 365 I N -1.006 119.437 120.570 -0.213 0.000 2.785 365 I HA 0.600 4.761 4.170 -0.014 0.000 0.302 365 I C -0.533 175.533 176.117 -0.086 0.000 1.069 365 I CA -1.257 59.987 61.300 -0.093 0.000 1.045 365 I CB 1.837 39.731 38.000 -0.176 0.000 1.236 365 I HN 0.410 nan 8.210 nan 0.000 0.429 366 D N 3.313 123.616 120.400 -0.161 0.000 2.371 366 D HA 0.166 4.797 4.640 -0.014 0.000 0.242 366 D C 1.333 177.581 176.300 -0.086 0.000 1.218 366 D CA 0.053 54.007 54.000 -0.077 0.000 0.945 366 D CB 0.902 41.688 40.800 -0.023 0.000 1.137 366 D HN 0.786 nan 8.370 nan 0.000 0.464 367 G N -0.015 108.772 108.800 -0.022 0.000 2.476 367 G HA2 -0.374 3.578 3.960 -0.014 0.000 0.218 367 G HA3 -0.374 3.578 3.960 -0.014 0.000 0.218 367 G C 1.302 176.191 174.900 -0.019 0.000 1.164 367 G CA 1.047 46.144 45.100 -0.004 0.000 0.768 367 G HN 0.614 nan 8.290 nan 0.000 0.560 368 K N -0.185 120.196 120.400 -0.031 0.000 2.057 368 K HA -0.096 4.215 4.320 -0.014 0.000 0.207 368 K C 2.600 179.173 176.600 -0.045 0.000 1.049 368 K CA 1.713 57.984 56.287 -0.026 0.000 0.931 368 K CB -0.375 32.115 32.500 -0.015 0.000 0.714 368 K HN 0.304 nan 8.250 nan 0.000 0.440 369 T N 1.444 115.930 114.554 -0.115 0.000 2.777 369 T HA -0.171 4.170 4.350 -0.014 0.000 0.266 369 T C 1.666 176.333 174.700 -0.055 0.000 1.040 369 T CA 1.529 63.552 62.100 -0.128 0.000 1.141 369 T CB -0.161 68.498 68.868 -0.348 0.000 0.868 369 T HN 0.220 nan 8.240 nan 0.000 0.444 370 M N 1.876 121.446 119.600 -0.049 0.000 2.159 370 M HA -0.078 4.393 4.480 -0.014 0.000 0.263 370 M C 1.680 178.000 176.300 0.034 0.000 1.063 370 M CA 1.617 56.928 55.300 0.019 0.000 1.110 370 M CB -0.562 32.059 32.600 0.034 0.000 1.374 370 M HN 0.097 nan 8.290 nan 0.000 0.411 371 D N -0.560 119.849 120.400 0.015 0.000 2.123 371 D HA -0.101 4.530 4.640 -0.014 0.000 0.200 371 D C 1.853 178.161 176.300 0.013 0.000 0.976 371 D CA 1.519 55.528 54.000 0.015 0.000 0.831 371 D CB -0.141 40.666 40.800 0.012 0.000 0.974 371 D HN 0.516 nan 8.370 nan 0.000 0.469 372 I N 0.138 120.717 120.570 0.015 0.000 2.208 372 I HA -0.285 3.876 4.170 -0.014 0.000 0.245 372 I C 2.242 178.376 176.117 0.030 0.000 1.097 372 I CA 1.311 62.626 61.300 0.025 0.000 1.363 372 I CB -0.470 37.547 38.000 0.028 0.000 1.051 372 I HN 0.093 nan 8.210 nan 0.000 0.413 373 T N 0.224 114.797 114.554 0.032 0.000 2.737 373 T HA -0.118 4.223 4.350 -0.014 0.000 0.265 373 T C 2.016 176.705 174.700 -0.018 0.000 1.038 373 T CA 1.305 63.426 62.100 0.036 0.000 1.144 373 T CB -0.326 68.597 68.868 0.091 0.000 0.866 373 T HN 0.094 nan 8.240 nan 0.000 0.434 374 V N 1.657 121.552 119.914 -0.033 0.000 2.295 374 V HA -0.141 3.971 4.120 -0.014 0.000 0.246 374 V C 2.625 178.664 176.094 -0.093 0.000 1.049 374 V CA 1.400 63.630 62.300 -0.116 0.000 1.024 374 V CB -0.419 31.359 31.823 -0.074 0.000 0.648 374 V HN 0.355 nan 8.190 nan 0.000 0.447 375 K N 0.498 120.876 120.400 -0.036 0.000 2.063 375 K HA -0.126 4.186 4.320 -0.014 0.000 0.208 375 K C 2.234 178.838 176.600 0.007 0.000 1.048 375 K CA 1.617 57.896 56.287 -0.014 0.000 0.928 375 K CB -1.045 31.464 32.500 0.014 0.000 0.713 375 K HN 0.549 nan 8.250 nan 0.000 0.442 376 G N 1.356 110.172 108.800 0.027 0.000 2.418 376 G HA2 -0.202 3.749 3.960 -0.014 0.000 0.217 376 G HA3 -0.202 3.749 3.960 -0.014 0.000 0.217 376 G C 1.575 176.493 174.900 0.031 0.000 1.158 376 G CA 0.312 45.460 45.100 0.080 0.000 0.771 376 G HN 0.182 nan 8.290 nan 0.000 0.545 377 L N -0.079 121.108 121.223 -0.060 0.000 2.549 377 L HA 0.026 4.357 4.340 -0.014 0.000 0.230 377 L C 2.903 179.691 176.870 -0.137 0.000 1.162 377 L CA 0.259 55.033 54.840 -0.110 0.000 0.834 377 L CB -0.128 41.808 42.059 -0.205 0.000 0.947 377 L HN 0.170 nan 8.230 nan 0.000 0.452 378 R N -0.984 119.414 120.500 -0.170 0.000 2.237 378 R HA -0.035 4.296 4.340 -0.014 0.000 0.219 378 R C 0.024 175.966 176.300 -0.597 0.000 1.080 378 R CA 0.730 56.618 56.100 -0.353 0.000 0.995 378 R CB 0.011 30.092 30.300 -0.365 0.000 0.875 378 R HN 0.372 nan 8.270 nan 0.000 0.462 379 H N -0.866 118.222 119.070 0.031 0.000 2.562 379 H HA 0.240 4.787 4.556 -0.014 0.000 0.230 379 H C -2.564 172.837 175.328 0.122 0.000 1.415 379 H CA -2.468 53.617 56.048 0.061 0.000 1.454 379 H CB 0.955 30.753 29.762 0.060 0.000 1.716 379 H HN -0.036 nan 8.280 nan 0.000 0.538 380 P HA 0.101 nan 4.420 nan 0.000 0.268 380 P C -0.073 177.303 177.300 0.126 0.000 1.205 380 P CA 0.374 63.507 63.100 0.055 0.000 0.771 380 P CB 0.711 32.408 31.700 -0.006 0.000 0.858 381 H N -0.907 118.167 119.070 0.006 0.000 2.960 381 H HA 0.471 5.019 4.556 -0.014 0.000 0.323 381 H C 0.905 176.183 175.328 -0.082 0.000 1.326 381 H CA -1.173 54.866 56.048 -0.015 0.000 1.124 381 H CB 0.786 30.568 29.762 0.034 0.000 1.853 381 H HN 0.233 nan 8.280 nan 0.000 0.536 382 R N -0.315 120.122 120.500 -0.105 0.000 2.235 382 R HA -0.038 4.293 4.340 -0.014 0.000 0.213 382 R C -0.219 175.767 176.300 -0.522 0.000 1.059 382 R CA 1.388 57.262 56.100 -0.376 0.000 0.997 382 R CB -0.289 29.718 30.300 -0.489 0.000 0.884 382 R HN 0.619 nan 8.270 nan 0.000 0.462 383 Y N -0.184 120.065 120.300 -0.086 0.000 2.524 383 Y HA 0.183 4.724 4.550 -0.015 0.000 0.266 383 Y C 1.786 177.532 175.900 -0.256 0.000 1.180 383 Y CA -0.428 57.611 58.100 -0.102 0.000 1.244 383 Y CB 0.839 39.355 38.460 0.094 0.000 1.125 383 Y HN -0.109 nan 8.280 nan 0.000 0.524 384 V N 0.465 120.057 119.914 -0.537 0.000 2.759 384 V HA -0.188 3.923 4.120 -0.014 0.000 0.256 384 V C 1.316 177.319 176.094 -0.150 0.000 1.080 384 V CA 1.784 63.791 62.300 -0.487 0.000 1.101 384 V CB -0.131 31.352 31.823 -0.566 0.000 0.698 384 V HN 0.510 nan 8.190 nan 0.000 0.477 385 L N -0.566 120.580 121.223 -0.127 0.000 2.700 385 L HA 0.212 4.544 4.340 -0.014 0.000 0.234 385 L C 1.677 178.532 176.870 -0.026 0.000 1.156 385 L CA 0.066 54.881 54.840 -0.043 0.000 0.946 385 L CB -0.118 41.888 42.059 -0.088 0.000 1.216 385 L HN 0.230 nan 8.230 nan 0.000 0.493 386 D N 1.365 121.758 120.400 -0.010 0.000 2.117 386 D HA -0.159 4.472 4.640 -0.014 0.000 0.197 386 D C 2.185 178.527 176.300 0.070 0.000 0.987 386 D CA 1.514 55.526 54.000 0.021 0.000 0.829 386 D CB 0.369 41.217 40.800 0.079 0.000 0.961 386 D HN 0.290 nan 8.370 nan 0.000 0.460 387 A N 0.510 123.381 122.820 0.086 0.000 1.877 387 A HA -0.003 4.308 4.320 -0.014 0.000 0.216 387 A C 2.322 180.007 177.584 0.169 0.000 1.186 387 A CA 2.267 54.370 52.037 0.111 0.000 0.620 387 A CB -0.901 18.147 19.000 0.080 0.000 0.822 387 A HN 0.259 nan 8.150 nan 0.000 0.443 388 A N -0.898 122.035 122.820 0.188 0.000 1.902 388 A HA -0.220 4.091 4.320 -0.014 0.000 0.217 388 A C 2.214 180.071 177.584 0.454 0.000 1.181 388 A CA 1.804 54.024 52.037 0.306 0.000 0.623 388 A CB -0.595 18.636 19.000 0.385 0.000 0.818 388 A HN 0.663 nan 8.150 nan 0.000 0.443 389 Q N -0.801 119.171 119.800 0.286 0.000 2.050 389 Q HA -0.163 4.169 4.340 -0.014 0.000 0.202 389 Q C 2.040 178.263 176.000 0.372 0.000 0.980 389 Q CA 2.114 58.045 55.803 0.213 0.000 0.840 389 Q CB -0.262 28.406 28.738 -0.116 0.000 0.898 389 Q HN 0.609 nan 8.270 nan 0.000 0.424 390 T N -0.394 114.327 114.554 0.279 0.000 2.746 390 T HA -0.192 4.149 4.350 -0.014 0.000 0.267 390 T C 1.460 176.357 174.700 0.328 0.000 1.039 390 T CA 1.589 63.861 62.100 0.288 0.000 1.142 390 T CB -0.507 68.475 68.868 0.189 0.000 0.866 390 T HN 0.503 nan 8.240 nan 0.000 0.444 391 H N 1.040 120.237 119.070 0.211 0.000 2.319 391 H HA -0.053 4.494 4.556 -0.014 0.000 0.297 391 H C 1.982 177.422 175.328 0.186 0.000 1.097 391 H CA 1.565 57.714 56.048 0.167 0.000 1.285 391 H CB -0.333 29.503 29.762 0.124 0.000 1.368 391 H HN 0.167 nan 8.280 nan 0.000 0.495 392 I N -0.225 120.515 120.570 0.282 0.000 2.353 392 I HA -0.239 3.922 4.170 -0.014 0.000 0.248 392 I C 2.089 178.339 176.117 0.221 0.000 1.119 392 I CA 1.178 62.612 61.300 0.223 0.000 1.417 392 I CB -1.321 36.920 38.000 0.402 0.000 1.078 392 I HN 0.370 nan 8.210 nan 0.000 0.421 393 Y N 1.377 121.814 120.300 0.228 0.000 2.145 393 Y HA -0.267 4.275 4.550 -0.014 0.000 0.286 393 Y C 2.711 178.641 175.900 0.051 0.000 1.145 393 Y CA 1.812 60.003 58.100 0.152 0.000 1.148 393 Y CB -0.023 38.584 38.460 0.246 0.000 0.981 393 Y HN -0.024 nan 8.280 nan 0.000 0.507 394 M N -0.886 118.836 119.600 0.203 0.000 2.229 394 M HA -0.154 4.318 4.480 -0.014 0.000 0.264 394 M C 2.068 178.289 176.300 -0.131 0.000 1.063 394 M CA 1.092 56.416 55.300 0.040 0.000 1.114 394 M CB -1.218 31.440 32.600 0.096 0.000 1.387 394 M HN 0.348 nan 8.290 nan 0.000 0.420 395 L N 0.102 121.233 121.223 -0.153 0.000 2.017 395 L HA -0.142 4.189 4.340 -0.014 0.000 0.208 395 L C 2.442 179.211 176.870 -0.168 0.000 1.073 395 L CA 1.800 56.537 54.840 -0.172 0.000 0.745 395 L CB -0.858 41.079 42.059 -0.203 0.000 0.894 395 L HN 0.279 nan 8.230 nan 0.000 0.432 396 M N -1.166 118.319 119.600 -0.192 0.000 2.080 396 M HA -0.289 4.183 4.480 -0.014 0.000 0.260 396 M C 2.318 178.216 176.300 -0.670 0.000 1.068 396 M CA 1.797 56.959 55.300 -0.232 0.000 1.109 396 M CB -0.464 32.098 32.600 -0.063 0.000 1.342 396 M HN 0.158 nan 8.290 nan 0.000 0.405 397 K N 0.620 120.378 120.400 -1.069 0.000 2.032 397 K HA -0.218 4.093 4.320 -0.014 0.000 0.209 397 K C 2.114 178.442 176.600 -0.452 0.000 1.048 397 K CA 1.576 57.151 56.287 -1.187 0.000 0.927 397 K CB -0.060 31.982 32.500 -0.764 0.000 0.712 397 K HN 0.162 nan 8.250 nan 0.000 0.441 398 K N -0.397 119.846 120.400 -0.262 0.000 2.116 398 K HA -0.101 4.210 4.320 -0.014 0.000 0.203 398 K C 0.975 177.531 176.600 -0.073 0.000 1.052 398 K CA 1.559 57.778 56.287 -0.115 0.000 0.952 398 K CB 0.212 32.667 32.500 -0.074 0.000 0.729 398 K HN 0.158 nan 8.250 nan 0.000 0.446 399 D N -0.564 119.793 120.400 -0.073 0.000 2.584 399 D HA 0.021 4.652 4.640 -0.014 0.000 0.254 399 D C 1.942 178.272 176.300 0.050 0.000 1.085 399 D CA 0.849 54.845 54.000 -0.006 0.000 0.971 399 D CB -0.291 40.513 40.800 0.005 0.000 1.103 399 D HN -0.020 nan 8.370 nan 0.000 0.453 400 S N 0.185 115.944 115.700 0.098 0.000 2.387 400 S HA -0.124 4.338 4.470 -0.014 0.000 0.226 400 S C 1.825 176.623 174.600 0.330 0.000 1.026 400 S CA 0.394 58.781 58.200 0.311 0.000 0.972 400 S CB -0.252 63.197 63.200 0.416 0.000 0.814 400 S HN 0.253 nan 8.310 nan 0.000 0.477 401 Y N 2.826 123.096 120.300 -0.049 0.000 2.070 401 Y HA -0.211 4.331 4.550 -0.014 0.000 0.280 401 Y C 2.474 178.332 175.900 -0.070 0.000 1.148 401 Y CA 1.107 59.104 58.100 -0.171 0.000 1.125 401 Y CB -1.107 37.057 38.460 -0.493 0.000 0.975 401 Y HN 0.200 nan 8.280 nan 0.000 0.492 402 A N 0.494 123.170 122.820 -0.240 0.000 1.933 402 A HA -0.178 4.133 4.320 -0.014 0.000 0.218 402 A C 2.350 179.803 177.584 -0.218 0.000 1.175 402 A CA 1.765 53.612 52.037 -0.317 0.000 0.628 402 A CB -0.598 18.303 19.000 -0.166 0.000 0.814 402 A HN 0.561 nan 8.150 nan 0.000 0.444 403 R N -2.247 118.200 120.500 -0.088 0.000 2.090 403 R HA -0.104 4.228 4.340 -0.014 0.000 0.228 403 R C 2.126 178.282 176.300 -0.241 0.000 1.110 403 R CA 1.409 57.492 56.100 -0.028 0.000 0.973 403 R CB -0.509 29.901 30.300 0.184 0.000 0.869 403 R HN 0.710 nan 8.270 nan 0.000 0.440 404 Y N 1.833 121.748 120.300 -0.641 0.000 2.128 404 Y HA -0.208 4.334 4.550 -0.015 0.000 0.284 404 Y C 1.844 177.463 175.900 -0.467 0.000 1.154 404 Y CA 1.518 59.034 58.100 -0.973 0.000 1.149 404 Y CB -0.344 37.786 38.460 -0.549 0.000 0.976 404 Y HN -0.060 nan 8.280 nan 0.000 0.505 405 L N 0.110 120.954 121.223 -0.631 0.000 2.275 405 L HA -0.175 4.156 4.340 -0.014 0.000 0.215 405 L C 1.967 178.612 176.870 -0.375 0.000 1.119 405 L CA 1.421 55.801 54.840 -0.768 0.000 0.790 405 L CB -0.417 41.213 42.059 -0.716 0.000 0.919 405 L HN 0.178 nan 8.230 nan 0.000 0.443 406 K N -0.287 119.954 120.400 -0.265 0.000 2.404 406 K HA 0.058 4.370 4.320 -0.014 0.000 0.194 406 K C 0.922 177.485 176.600 -0.062 0.000 1.023 406 K CA -0.046 56.172 56.287 -0.116 0.000 1.094 406 K CB 0.306 32.760 32.500 -0.077 0.000 0.841 406 K HN 0.272 nan 8.250 nan 0.000 0.523 407 S N 0.575 116.207 115.700 -0.113 0.000 2.632 407 S HA 0.209 4.670 4.470 -0.014 0.000 0.271 407 S C -2.066 172.554 174.600 0.035 0.000 1.260 407 S CA -1.315 56.890 58.200 0.009 0.000 1.010 407 S CB 1.333 64.565 63.200 0.053 0.000 0.965 407 S HN -0.212 nan 8.310 nan 0.000 0.534 408 P HA 0.001 nan 4.420 nan 0.000 0.220 408 P C 1.191 178.545 177.300 0.091 0.000 1.148 408 P CA 0.836 63.980 63.100 0.074 0.000 0.803 408 P CB -0.095 31.658 31.700 0.088 0.000 0.782 409 I N -2.122 118.546 120.570 0.162 0.000 2.142 409 I HA -0.283 3.878 4.170 -0.014 0.000 0.240 409 I C 2.404 178.605 176.117 0.140 0.000 1.078 409 I CA 1.533 62.972 61.300 0.232 0.000 1.343 409 I CB -0.700 37.574 38.000 0.456 0.000 1.046 409 I HN -0.086 nan 8.210 nan 0.000 0.405 410 Y N 1.883 122.072 120.300 -0.185 0.000 2.181 410 Y HA -0.232 4.310 4.550 -0.015 0.000 0.288 410 Y C 2.463 178.295 175.900 -0.114 0.000 1.146 410 Y CA 1.594 59.538 58.100 -0.260 0.000 1.164 410 Y CB -0.169 37.874 38.460 -0.694 0.000 0.982 410 Y HN -0.020 nan 8.280 nan 0.000 0.515 411 K N 0.029 120.365 120.400 -0.107 0.000 2.057 411 K HA -0.195 4.117 4.320 -0.014 0.000 0.207 411 K C 1.961 178.471 176.600 -0.152 0.000 1.049 411 K CA 1.859 58.060 56.287 -0.143 0.000 0.931 411 K CB -0.182 32.293 32.500 -0.041 0.000 0.714 411 K HN 0.482 nan 8.250 nan 0.000 0.440 412 E N 0.384 120.536 120.200 -0.081 0.000 2.106 412 E HA -0.193 4.148 4.350 -0.014 0.000 0.192 412 E C 1.938 178.481 176.600 -0.096 0.000 0.984 412 E CA 0.972 57.336 56.400 -0.061 0.000 0.806 412 E CB -0.039 29.658 29.700 -0.006 0.000 0.750 412 E HN 0.137 nan 8.360 nan 0.000 0.458 413 M N 0.795 120.324 119.600 -0.117 0.000 2.086 413 M HA -0.137 4.335 4.480 -0.014 0.000 0.261 413 M C 1.943 178.084 176.300 -0.265 0.000 1.067 413 M CA 1.446 56.667 55.300 -0.133 0.000 1.116 413 M CB -0.231 32.354 32.600 -0.026 0.000 1.348 413 M HN 0.075 nan 8.290 nan 0.000 0.407 414 L N -0.634 120.332 121.223 -0.428 0.000 2.042 414 L HA -0.220 4.112 4.340 -0.014 0.000 0.210 414 L C 2.371 179.100 176.870 -0.235 0.000 1.076 414 L CA 1.387 55.986 54.840 -0.402 0.000 0.749 414 L CB -0.830 40.950 42.059 -0.464 0.000 0.893 414 L HN 0.449 nan 8.230 nan 0.000 0.432 415 A N 0.560 123.272 122.820 -0.181 0.000 1.968 415 A HA -0.194 4.117 4.320 -0.014 0.000 0.217 415 A C 2.175 179.700 177.584 -0.098 0.000 1.169 415 A CA 1.667 53.633 52.037 -0.118 0.000 0.638 415 A CB -0.271 18.676 19.000 -0.089 0.000 0.812 415 A HN 0.545 nan 8.150 nan 0.000 0.446 416 K N -0.649 119.691 120.400 -0.100 0.000 2.393 416 K HA 0.500 4.811 4.320 -0.014 0.000 0.193 416 K C 0.684 177.232 176.600 -0.087 0.000 1.026 416 K CA 0.469 56.710 56.287 -0.077 0.000 1.064 416 K CB -0.179 32.286 32.500 -0.058 0.000 0.833 416 K HN 0.236 nan 8.250 nan 0.000 0.521 417 A N 1.914 124.660 122.820 -0.123 0.000 2.498 417 A HA 0.218 4.530 4.320 -0.014 0.000 0.239 417 A C 0.007 177.528 177.584 -0.105 0.000 1.068 417 A CA -0.384 51.571 52.037 -0.137 0.000 0.766 417 A CB -0.164 18.711 19.000 -0.208 0.000 1.003 417 A HN 0.378 nan 8.150 nan 0.000 0.497 418 I N 1.548 122.063 120.570 -0.091 0.000 2.496 418 I HA 0.089 4.251 4.170 -0.014 0.000 0.285 418 I C 0.339 176.417 176.117 -0.064 0.000 1.080 418 I CA 0.477 61.737 61.300 -0.066 0.000 1.404 418 I CB 0.695 38.664 38.000 -0.052 0.000 1.403 418 I HN 0.653 nan 8.210 nan 0.000 0.539 419 E N 7.726 127.896 120.200 -0.050 0.000 2.073 419 E HA 0.283 4.625 4.350 -0.014 0.000 0.269 419 E C -1.933 174.653 176.600 -0.023 0.000 0.917 419 E CA -1.498 54.879 56.400 -0.039 0.000 0.757 419 E CB 1.022 30.698 29.700 -0.040 0.000 1.111 419 E HN 0.435 nan 8.360 nan 0.000 0.410 420 P HA 0.015 nan 4.420 nan 0.000 0.313 420 P C -0.328 176.971 177.300 -0.001 0.000 1.419 420 P CA -0.301 62.800 63.100 0.001 0.000 0.842 420 P CB 0.275 31.991 31.700 0.026 0.000 2.041 421 Q N 0.000 119.803 119.800 0.004 0.000 2.315 421 Q HA 0.000 4.331 4.340 -0.014 0.000 0.214 421 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 421 Q CB 0.000 28.733 28.738 -0.009 0.000 1.108 421 Q HN 0.000 nan 8.270 nan 0.000 0.481