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 2dra_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVEEILEKA LELVIPDEEE VRKGREAEEE LRRRLDELGV EYVFVGSYAR DATA SEQUENCE NTWLKGSLEI DVFLLFPEEF SKEELRERGL EIGKAVLDSY EIRYAEHPYV DATA SEQUENCE HGVVKGVEVD VVPCYKLKEP KNIKSAVDRT PFHHKWLEGR IKGKENEVRL DATA SEQUENCE LKGFLKANGI YGAEYKVRGF SGYLCELLIV FYGSFLETVK NARRWTRRTV DATA SEQUENCE IDVAKGEVRK GEEFFVVDPV DEKRNVAANL SLDNLARFVH LCREFMEAPS DATA SEQUENCE LGFFKPKHPL EIEPERLRKI VEERGTAVFA VKFRKPDIVD DNLYPQLERA DATA SEQUENCE SRKIFEFLER ENFMPLRSAF KASEEFCYLL FECQIKEISR VFRRMGPQFE DATA SEQUENCE DERNVKKFLS RNRAFRPFIE NGRWWAFEMR KFTTPEEGVR SYASTHWHTL DATA SEQUENCE GKNVGESIRE YFEIISGEKL FKEPVTAELC EMMGVKD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.271 176.300 -0.049 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.019 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 K N 1.039 121.410 120.400 -0.049 0.000 2.221 2 K HA 0.639 4.967 4.320 0.015 0.000 0.243 2 K C 1.113 177.671 176.600 -0.070 0.000 0.968 2 K CA -0.573 55.672 56.287 -0.071 0.000 0.846 2 K CB 2.298 34.767 32.500 -0.052 0.000 1.141 2 K HN 0.370 nan 8.250 nan 0.000 0.434 3 V N 0.004 119.859 119.914 -0.097 0.000 2.250 3 V HA -0.293 3.836 4.120 0.015 0.000 0.250 3 V C 2.076 178.185 176.094 0.025 0.000 1.060 3 V CA 2.251 64.527 62.300 -0.040 0.000 1.030 3 V CB -0.965 30.842 31.823 -0.026 0.000 0.643 3 V HN 1.041 nan 8.190 nan 0.000 0.445 4 E N 0.253 120.453 120.200 -0.000 0.000 2.021 4 E HA -0.285 4.074 4.350 0.015 0.000 0.200 4 E C 2.337 178.931 176.600 -0.011 0.000 1.015 4 E CA 2.028 58.428 56.400 -0.001 0.000 0.824 4 E CB -0.165 29.528 29.700 -0.013 0.000 0.762 4 E HN 0.751 nan 8.360 nan 0.000 0.454 5 E N 0.351 120.540 120.200 -0.017 0.000 2.153 5 E HA -0.175 4.184 4.350 0.015 0.000 0.194 5 E C 2.200 178.786 176.600 -0.022 0.000 0.988 5 E CA 0.598 56.985 56.400 -0.021 0.000 0.811 5 E CB -0.179 29.509 29.700 -0.019 0.000 0.746 5 E HN 0.404 nan 8.360 nan 0.000 0.466 6 I N 1.049 121.617 120.570 -0.002 0.000 2.202 6 I HA -0.190 3.989 4.170 0.015 0.000 0.242 6 I C 2.509 178.597 176.117 -0.049 0.000 1.091 6 I CA 0.847 62.159 61.300 0.020 0.000 1.368 6 I CB -1.008 37.056 38.000 0.105 0.000 1.058 6 I HN 0.093 nan 8.210 nan 0.000 0.410 7 L N 0.220 121.428 121.223 -0.026 0.000 2.191 7 L HA -0.193 4.156 4.340 0.015 0.000 0.212 7 L C 2.575 179.334 176.870 -0.184 0.000 1.103 7 L CA 1.099 55.858 54.840 -0.136 0.000 0.769 7 L CB -0.528 41.522 42.059 -0.016 0.000 0.908 7 L HN 0.338 nan 8.230 nan 0.000 0.438 8 E N 1.080 121.213 120.200 -0.112 0.000 2.046 8 E HA -0.191 4.167 4.350 0.015 0.000 0.190 8 E C 2.034 178.558 176.600 -0.125 0.000 0.982 8 E CA 1.200 57.538 56.400 -0.104 0.000 0.800 8 E CB 0.168 29.830 29.700 -0.064 0.000 0.756 8 E HN 0.438 nan 8.360 nan 0.000 0.449 9 K N 0.183 120.513 120.400 -0.117 0.000 2.148 9 K HA -0.038 4.291 4.320 0.015 0.000 0.204 9 K C 2.155 178.648 176.600 -0.178 0.000 1.050 9 K CA 0.871 57.092 56.287 -0.111 0.000 0.942 9 K CB -0.108 32.352 32.500 -0.066 0.000 0.724 9 K HN 0.075 nan 8.250 nan 0.000 0.446 10 A N 1.577 124.212 122.820 -0.309 0.000 1.978 10 A HA -0.145 4.184 4.320 0.015 0.000 0.220 10 A C 2.045 179.395 177.584 -0.390 0.000 1.170 10 A CA 1.227 52.946 52.037 -0.530 0.000 0.636 10 A CB -0.668 17.641 19.000 -1.152 0.000 0.810 10 A HN 0.184 nan 8.150 nan 0.000 0.448 11 L N -0.603 120.443 121.223 -0.296 0.000 2.261 11 L HA -0.213 4.136 4.340 0.015 0.000 0.216 11 L C 2.275 179.050 176.870 -0.159 0.000 1.114 11 L CA 1.428 56.138 54.840 -0.216 0.000 0.777 11 L CB -0.575 41.384 42.059 -0.166 0.000 0.910 11 L HN 0.480 nan 8.230 nan 0.000 0.440 12 E N -0.093 120.024 120.200 -0.138 0.000 2.347 12 E HA -0.107 4.252 4.350 0.015 0.000 0.196 12 E C 2.104 178.659 176.600 -0.076 0.000 1.008 12 E CA 0.680 57.025 56.400 -0.091 0.000 0.852 12 E CB 0.105 29.762 29.700 -0.070 0.000 0.783 12 E HN 0.536 nan 8.360 nan 0.000 0.505 13 L N 0.005 121.170 121.223 -0.096 0.000 2.408 13 L HA 0.007 4.356 4.340 0.015 0.000 0.215 13 L C 2.248 179.087 176.870 -0.053 0.000 1.081 13 L CA 0.172 54.980 54.840 -0.053 0.000 0.840 13 L CB 0.205 42.246 42.059 -0.030 0.000 1.002 13 L HN 0.088 nan 8.230 nan 0.000 0.468 14 V N -3.234 116.619 119.914 -0.101 0.000 2.795 14 V HA 0.160 4.289 4.120 0.015 0.000 0.243 14 V C 1.229 177.244 176.094 -0.132 0.000 1.069 14 V CA -0.015 62.224 62.300 -0.101 0.000 1.089 14 V CB -0.121 31.625 31.823 -0.129 0.000 0.756 14 V HN 0.052 nan 8.190 nan 0.000 0.471 15 I N 2.839 123.321 120.570 -0.147 0.000 2.416 15 I HA 0.322 4.501 4.170 0.015 0.000 0.288 15 I C -2.324 173.704 176.117 -0.148 0.000 1.051 15 I CA -1.720 59.472 61.300 -0.180 0.000 1.375 15 I CB 0.966 38.871 38.000 -0.159 0.000 1.407 15 I HN 0.121 nan 8.210 nan 0.000 0.516 16 P HA 0.026 nan 4.420 nan 0.000 0.271 16 P C -0.823 176.461 177.300 -0.027 0.000 1.216 16 P CA -0.294 62.760 63.100 -0.077 0.000 0.771 16 P CB 0.390 32.020 31.700 -0.118 0.000 0.864 17 D N 2.327 122.747 120.400 0.033 0.000 2.360 17 D HA -0.013 4.636 4.640 0.015 0.000 0.242 17 D C 0.565 176.901 176.300 0.060 0.000 1.184 17 D CA -0.260 53.759 54.000 0.031 0.000 0.930 17 D CB 1.067 41.889 40.800 0.038 0.000 1.161 17 D HN 0.406 nan 8.370 nan 0.000 0.447 18 E N -0.172 120.054 120.200 0.044 0.000 2.187 18 E HA -0.218 4.141 4.350 0.015 0.000 0.199 18 E C 1.542 178.190 176.600 0.080 0.000 1.004 18 E CA 1.214 57.648 56.400 0.056 0.000 0.813 18 E CB 0.132 29.853 29.700 0.035 0.000 0.736 18 E HN 0.452 nan 8.360 nan 0.000 0.468 19 E N 0.543 120.788 120.200 0.076 0.000 2.072 19 E HA -0.160 4.199 4.350 0.015 0.000 0.190 19 E C 1.874 178.541 176.600 0.111 0.000 0.982 19 E CA 0.683 57.130 56.400 0.079 0.000 0.803 19 E CB -0.144 29.593 29.700 0.061 0.000 0.755 19 E HN 0.365 nan 8.360 nan 0.000 0.453 20 E N 0.690 120.978 120.200 0.147 0.000 2.106 20 E HA -0.113 4.246 4.350 0.015 0.000 0.192 20 E C 2.063 178.842 176.600 0.298 0.000 0.984 20 E CA 0.781 57.307 56.400 0.209 0.000 0.806 20 E CB 0.268 30.130 29.700 0.270 0.000 0.750 20 E HN -0.027 nan 8.360 nan 0.000 0.458 21 V N 1.167 121.286 119.914 0.343 0.000 2.407 21 V HA -0.231 3.897 4.120 0.015 0.000 0.248 21 V C 2.533 178.787 176.094 0.267 0.000 1.055 21 V CA 1.930 64.490 62.300 0.432 0.000 1.049 21 V CB -0.549 31.450 31.823 0.293 0.000 0.662 21 V HN 0.261 nan 8.190 nan 0.000 0.455 22 R N 0.272 120.873 120.500 0.168 0.000 2.090 22 R HA -0.161 4.188 4.340 0.015 0.000 0.228 22 R C 2.439 178.791 176.300 0.087 0.000 1.110 22 R CA 1.679 57.846 56.100 0.112 0.000 0.973 22 R CB -0.191 30.156 30.300 0.079 0.000 0.869 22 R HN 0.468 nan 8.270 nan 0.000 0.440 23 K N -0.473 119.976 120.400 0.082 0.000 2.097 23 K HA -0.106 4.223 4.320 0.015 0.000 0.206 23 K C 1.866 178.462 176.600 -0.005 0.000 1.049 23 K CA 1.663 57.972 56.287 0.036 0.000 0.933 23 K CB -0.287 32.236 32.500 0.038 0.000 0.717 23 K HN 0.311 nan 8.250 nan 0.000 0.442 24 G N 1.146 109.952 108.800 0.010 0.000 2.404 24 G HA2 -0.209 3.760 3.960 0.015 0.000 0.215 24 G HA3 -0.209 3.760 3.960 0.015 0.000 0.215 24 G C 1.469 176.367 174.900 -0.003 0.000 1.174 24 G CA 0.180 45.221 45.100 -0.099 0.000 0.780 24 G HN 0.180 nan 8.290 nan 0.000 0.537 25 R N 0.470 121.065 120.500 0.158 0.000 2.081 25 R HA -0.059 4.290 4.340 0.015 0.000 0.235 25 R C 2.329 178.662 176.300 0.054 0.000 1.131 25 R CA 1.331 57.525 56.100 0.157 0.000 0.960 25 R CB -0.708 29.670 30.300 0.130 0.000 0.856 25 R HN 0.554 nan 8.270 nan 0.000 0.436 26 E N 0.380 120.598 120.200 0.029 0.000 2.110 26 E HA -0.128 4.231 4.350 0.015 0.000 0.193 26 E C 1.859 178.447 176.600 -0.019 0.000 0.988 26 E CA 1.103 57.507 56.400 0.007 0.000 0.804 26 E CB 0.040 29.746 29.700 0.009 0.000 0.745 26 E HN 0.333 nan 8.360 nan 0.000 0.458 27 A N 0.984 123.772 122.820 -0.053 0.000 1.929 27 A HA -0.198 4.131 4.320 0.015 0.000 0.216 27 A C 2.047 179.587 177.584 -0.074 0.000 1.176 27 A CA 1.415 53.402 52.037 -0.084 0.000 0.628 27 A CB -0.464 18.449 19.000 -0.145 0.000 0.816 27 A HN 0.372 nan 8.150 nan 0.000 0.444 28 E N -0.029 120.113 120.200 -0.096 0.000 2.038 28 E HA -0.281 4.078 4.350 0.015 0.000 0.195 28 E C 2.026 178.620 176.600 -0.010 0.000 1.000 28 E CA 1.543 57.909 56.400 -0.057 0.000 0.803 28 E CB -0.225 29.445 29.700 -0.048 0.000 0.750 28 E HN 0.745 nan 8.360 nan 0.000 0.448 29 E N 0.264 120.456 120.200 -0.015 0.000 2.097 29 E HA -0.288 4.071 4.350 0.015 0.000 0.196 29 E C 2.016 178.624 176.600 0.013 0.000 1.000 29 E CA 1.721 58.121 56.400 -0.000 0.000 0.804 29 E CB -0.090 29.613 29.700 0.004 0.000 0.740 29 E HN 0.145 nan 8.360 nan 0.000 0.454 30 E N 0.035 120.237 120.200 0.003 0.000 2.110 30 E HA -0.165 4.193 4.350 0.015 0.000 0.193 30 E C 1.923 178.520 176.600 -0.005 0.000 0.988 30 E CA 0.686 57.085 56.400 -0.003 0.000 0.804 30 E CB -0.246 29.445 29.700 -0.015 0.000 0.745 30 E HN 0.240 nan 8.360 nan 0.000 0.458 31 L N 0.936 122.167 121.223 0.014 0.000 1.989 31 L HA -0.145 4.204 4.340 0.015 0.000 0.211 31 L C 2.314 179.159 176.870 -0.042 0.000 1.071 31 L CA 1.709 56.547 54.840 -0.004 0.000 0.749 31 L CB -1.108 41.018 42.059 0.111 0.000 0.890 31 L HN 0.192 nan 8.230 nan 0.000 0.431 32 R N -0.339 120.200 120.500 0.065 0.000 2.094 32 R HA -0.184 4.165 4.340 0.015 0.000 0.239 32 R C 2.221 178.537 176.300 0.028 0.000 1.137 32 R CA 1.485 57.630 56.100 0.076 0.000 0.943 32 R CB -0.641 29.755 30.300 0.160 0.000 0.850 32 R HN 0.432 nan 8.270 nan 0.000 0.433 33 R N 0.250 120.765 120.500 0.025 0.000 2.091 33 R HA -0.113 4.236 4.340 0.015 0.000 0.238 33 R C 2.482 178.778 176.300 -0.006 0.000 1.136 33 R CA 1.593 57.703 56.100 0.018 0.000 0.959 33 R CB -0.296 30.012 30.300 0.012 0.000 0.856 33 R HN 0.261 nan 8.270 nan 0.000 0.437 34 R N 0.370 120.849 120.500 -0.036 0.000 2.092 34 R HA -0.041 4.307 4.340 0.015 0.000 0.231 34 R C 2.341 178.596 176.300 -0.074 0.000 1.119 34 R CA 1.062 57.132 56.100 -0.050 0.000 0.970 34 R CB -0.276 29.987 30.300 -0.061 0.000 0.864 34 R HN 0.209 nan 8.270 nan 0.000 0.440 35 L N 0.544 121.680 121.223 -0.145 0.000 2.072 35 L HA -0.143 4.206 4.340 0.015 0.000 0.205 35 L C 1.721 178.583 176.870 -0.013 0.000 1.079 35 L CA 1.001 55.724 54.840 -0.195 0.000 0.752 35 L CB -0.352 41.320 42.059 -0.644 0.000 0.906 35 L HN 0.116 nan 8.230 nan 0.000 0.436 36 D N -0.091 120.343 120.400 0.057 0.000 2.144 36 D HA -0.216 4.433 4.640 0.015 0.000 0.199 36 D C 2.010 178.348 176.300 0.063 0.000 0.984 36 D CA 1.071 55.147 54.000 0.126 0.000 0.834 36 D CB 0.008 40.886 40.800 0.129 0.000 0.955 36 D HN 0.220 nan 8.370 nan 0.000 0.465 37 E N 0.485 120.703 120.200 0.031 0.000 2.265 37 E HA -0.075 4.284 4.350 0.015 0.000 0.196 37 E C 1.757 178.368 176.600 0.017 0.000 0.996 37 E CA 0.537 56.949 56.400 0.020 0.000 0.832 37 E CB -0.224 29.481 29.700 0.008 0.000 0.756 37 E HN 0.284 nan 8.360 nan 0.000 0.491 38 L N -1.151 120.081 121.223 0.015 0.000 2.607 38 L HA 0.276 4.625 4.340 0.015 0.000 0.228 38 L C 1.211 178.097 176.870 0.026 0.000 1.123 38 L CA 0.211 55.059 54.840 0.013 0.000 0.890 38 L CB -0.034 42.022 42.059 -0.004 0.000 1.103 38 L HN 0.333 nan 8.230 nan 0.000 0.468 39 G N 1.355 110.181 108.800 0.044 0.000 2.305 39 G HA2 -0.243 3.726 3.960 0.015 0.000 0.287 39 G HA3 -0.243 3.726 3.960 0.015 0.000 0.287 39 G C 0.037 174.960 174.900 0.039 0.000 1.036 39 G CA 0.211 45.338 45.100 0.045 0.000 0.887 39 G HN 0.139 nan 8.290 nan 0.000 0.505 40 V N -0.281 119.675 119.914 0.071 0.000 2.617 40 V HA 0.426 4.555 4.120 0.015 0.000 0.298 40 V C 0.755 176.911 176.094 0.103 0.000 1.048 40 V CA -0.676 61.650 62.300 0.043 0.000 0.964 40 V CB 1.944 33.780 31.823 0.022 0.000 1.004 40 V HN 0.439 nan 8.190 nan 0.000 0.466 41 E N 2.888 123.055 120.200 -0.055 0.000 2.200 41 E HA 0.474 4.833 4.350 0.015 0.000 0.283 41 E C -1.569 174.997 176.600 -0.056 0.000 1.015 41 E CA -0.261 56.064 56.400 -0.125 0.000 0.819 41 E CB 0.937 30.522 29.700 -0.192 0.000 1.081 41 E HN 0.634 nan 8.360 nan 0.000 0.397 42 Y N 0.590 120.829 120.300 -0.103 0.000 2.689 42 Y HA 0.748 5.307 4.550 0.015 0.000 0.333 42 Y C -1.499 174.382 175.900 -0.032 0.000 1.190 42 Y CA -1.212 56.833 58.100 -0.092 0.000 1.063 42 Y CB 1.315 39.707 38.460 -0.113 0.000 1.294 42 Y HN 0.168 nan 8.280 nan 0.000 0.466 43 V N 1.688 121.699 119.914 0.161 0.000 2.852 43 V HA 0.489 4.618 4.120 0.015 0.000 0.300 43 V C -1.949 174.205 176.094 0.099 0.000 1.205 43 V CA -0.984 61.384 62.300 0.113 0.000 0.940 43 V CB 1.677 33.492 31.823 -0.013 0.000 1.047 43 V HN 0.682 nan 8.190 nan 0.000 0.429 44 F N 6.322 126.294 119.950 0.035 0.000 2.420 44 F HA 0.670 5.206 4.527 0.015 0.000 0.352 44 F C 0.611 176.262 175.800 -0.247 0.000 1.108 44 F CA 0.455 58.455 58.000 -0.000 0.000 1.162 44 F CB 1.622 40.674 39.000 0.088 0.000 1.118 44 F HN 0.561 nan 8.300 nan 0.000 0.510 45 V N 0.538 120.399 119.914 -0.087 0.000 3.204 45 V HA 1.041 5.170 4.120 0.015 0.000 0.308 45 V C 0.351 176.443 176.094 -0.003 0.000 1.324 45 V CA -0.388 61.745 62.300 -0.279 0.000 1.042 45 V CB 0.879 32.456 31.823 -0.409 0.000 1.167 45 V HN 1.257 nan 8.190 nan 0.000 0.478 46 G N 0.271 109.103 108.800 0.052 0.000 2.645 46 G HA2 -0.194 3.775 3.960 0.015 0.000 0.239 46 G HA3 -0.194 3.775 3.960 0.015 0.000 0.239 46 G C 0.694 175.748 174.900 0.257 0.000 1.331 46 G CA 0.543 45.741 45.100 0.163 0.000 0.890 46 G HN 1.706 nan 8.290 nan 0.000 0.572 47 S N -1.043 114.834 115.700 0.296 0.000 2.359 47 S HA -0.181 4.298 4.470 0.015 0.000 0.224 47 S C 1.865 176.727 174.600 0.437 0.000 1.035 47 S CA 2.414 60.835 58.200 0.368 0.000 1.018 47 S CB -0.447 63.010 63.200 0.429 0.000 0.876 47 S HN 0.733 nan 8.310 nan 0.000 0.448 48 Y N 2.396 122.869 120.300 0.289 0.000 2.128 48 Y HA -0.174 4.385 4.550 0.015 0.000 0.284 48 Y C 2.457 178.518 175.900 0.268 0.000 1.154 48 Y CA 1.015 59.268 58.100 0.256 0.000 1.149 48 Y CB -0.889 37.603 38.460 0.054 0.000 0.976 48 Y HN 0.210 nan 8.280 nan 0.000 0.505 49 A N 0.301 123.230 122.820 0.182 0.000 1.972 49 A HA -0.169 4.160 4.320 0.015 0.000 0.219 49 A C 2.098 179.780 177.584 0.163 0.000 1.169 49 A CA 1.835 53.931 52.037 0.098 0.000 0.635 49 A CB -0.454 18.565 19.000 0.031 0.000 0.810 49 A HN 0.568 nan 8.150 nan 0.000 0.446 50 R N -1.653 118.977 120.500 0.217 0.000 2.432 50 R HA 0.178 4.527 4.340 0.015 0.000 0.260 50 R C -0.349 176.020 176.300 0.116 0.000 0.935 50 R CA 0.176 56.383 56.100 0.177 0.000 1.080 50 R CB -0.036 30.386 30.300 0.204 0.000 1.155 50 R HN 0.517 nan 8.270 nan 0.000 0.531 51 N N 0.776 119.558 118.700 0.135 0.000 2.727 51 N HA -0.152 4.597 4.740 0.015 0.000 0.251 51 N C -0.226 175.294 175.510 0.017 0.000 1.040 51 N CA 1.363 54.470 53.050 0.095 0.000 0.712 51 N CB -0.692 37.784 38.487 -0.018 0.000 0.912 51 N HN 0.446 nan 8.380 nan 0.000 0.545 52 T N -4.476 110.163 114.554 0.141 0.000 3.231 52 T HA 0.210 4.569 4.350 0.015 0.000 0.292 52 T C 0.142 174.935 174.700 0.155 0.000 1.001 52 T CA -0.725 61.428 62.100 0.089 0.000 0.920 52 T CB -0.450 68.507 68.868 0.148 0.000 1.140 52 T HN 0.441 nan 8.240 nan 0.000 0.525 53 W N 1.698 123.067 121.300 0.117 0.000 2.190 53 W HA 0.675 5.344 4.660 0.014 0.000 0.330 53 W C -0.581 175.990 176.519 0.087 0.000 1.299 53 W CA -1.913 55.511 57.345 0.131 0.000 1.215 53 W CB 0.314 29.879 29.460 0.175 0.000 1.147 53 W HN 0.007 nan 8.180 nan 0.000 0.563 54 L N 5.083 126.452 121.223 0.244 0.000 2.367 54 L HA 0.173 4.522 4.340 0.015 0.000 0.275 54 L C 0.890 177.863 176.870 0.172 0.000 1.129 54 L CA -0.470 54.419 54.840 0.082 0.000 0.839 54 L CB 0.339 42.422 42.059 0.039 0.000 1.133 54 L HN 0.627 nan 8.230 nan 0.000 0.453 55 K N 4.131 124.543 120.400 0.020 0.000 2.504 55 K HA 0.140 4.469 4.320 0.015 0.000 0.278 55 K C 0.992 177.690 176.600 0.163 0.000 1.025 55 K CA 1.064 57.407 56.287 0.093 0.000 1.093 55 K CB -0.157 32.350 32.500 0.011 0.000 0.873 55 K HN 0.934 nan 8.250 nan 0.000 0.483 56 G N 2.577 111.516 108.800 0.232 0.000 2.225 56 G HA2 -0.239 3.730 3.960 0.015 0.000 0.254 56 G HA3 -0.239 3.730 3.960 0.015 0.000 0.254 56 G C 0.033 175.040 174.900 0.179 0.000 0.988 56 G CA 0.344 45.548 45.100 0.173 0.000 0.625 56 G HN 0.583 nan 8.290 nan 0.000 0.527 57 S N 0.260 116.108 115.700 0.247 0.000 2.384 57 S HA 0.511 4.989 4.470 0.015 0.000 0.227 57 S C -0.238 174.505 174.600 0.239 0.000 1.257 57 S CA -0.369 57.962 58.200 0.219 0.000 1.249 57 S CB 1.055 64.379 63.200 0.206 0.000 1.018 57 S HN 0.796 nan 8.310 nan 0.000 0.478 58 L N 2.618 123.907 121.223 0.111 0.000 2.319 58 L HA 0.548 4.897 4.340 0.015 0.000 0.280 58 L C -0.051 176.744 176.870 -0.125 0.000 1.099 58 L CA 0.569 55.285 54.840 -0.208 0.000 0.828 58 L CB 0.483 42.244 42.059 -0.497 0.000 1.150 58 L HN 0.345 nan 8.230 nan 0.000 0.442 59 E N 5.169 125.312 120.200 -0.096 0.000 2.290 59 E HA 0.409 4.768 4.350 0.015 0.000 0.274 59 E C -1.448 175.115 176.600 -0.061 0.000 0.889 59 E CA -0.626 55.757 56.400 -0.029 0.000 0.760 59 E CB 1.543 31.304 29.700 0.102 0.000 1.206 59 E HN 0.678 nan 8.360 nan 0.000 0.419 60 I N 3.336 123.828 120.570 -0.130 0.000 2.353 60 I HA 0.257 4.436 4.170 0.015 0.000 0.293 60 I C -0.443 175.652 176.117 -0.037 0.000 0.992 60 I CA -0.598 60.631 61.300 -0.118 0.000 1.268 60 I CB 1.233 39.072 38.000 -0.267 0.000 1.387 60 I HN 0.332 nan 8.210 nan 0.000 0.478 61 D N 6.624 127.051 120.400 0.045 0.000 2.303 61 D HA 0.336 4.985 4.640 0.015 0.000 0.236 61 D C -0.736 175.533 176.300 -0.051 0.000 1.068 61 D CA -0.182 53.849 54.000 0.052 0.000 0.830 61 D CB 2.726 43.613 40.800 0.145 0.000 1.109 61 D HN 0.066 nan 8.370 nan 0.000 0.496 62 V N 3.375 123.212 119.914 -0.128 0.000 2.378 62 V HA 0.306 4.435 4.120 0.015 0.000 0.288 62 V C -0.466 175.630 176.094 0.005 0.000 1.016 62 V CA -0.759 61.365 62.300 -0.295 0.000 0.840 62 V CB 0.995 32.514 31.823 -0.506 0.000 0.994 62 V HN 0.332 nan 8.190 nan 0.000 0.431 63 F N 5.007 124.850 119.950 -0.179 0.000 2.404 63 F HA 0.552 5.088 4.527 0.014 0.000 0.354 63 F C 0.205 175.964 175.800 -0.069 0.000 1.122 63 F CA -0.897 57.047 58.000 -0.095 0.000 1.080 63 F CB 1.473 40.420 39.000 -0.087 0.000 1.131 63 F HN 0.272 nan 8.300 nan 0.000 0.471 64 L N 5.846 127.054 121.223 -0.026 0.000 2.261 64 L HA 0.275 4.624 4.340 0.015 0.000 0.289 64 L C -0.773 176.008 176.870 -0.147 0.000 1.059 64 L CA -0.754 54.025 54.840 -0.102 0.000 0.816 64 L CB 0.334 42.343 42.059 -0.083 0.000 1.191 64 L HN 0.312 nan 8.230 nan 0.000 0.431 65 L N 4.766 125.864 121.223 -0.209 0.000 2.313 65 L HA 0.353 4.702 4.340 0.015 0.000 0.282 65 L C -0.315 176.326 176.870 -0.382 0.000 1.092 65 L CA 0.713 55.452 54.840 -0.169 0.000 0.831 65 L CB -0.019 41.973 42.059 -0.112 0.000 1.159 65 L HN 0.236 nan 8.230 nan 0.000 0.442 66 F N 3.830 123.657 119.950 -0.206 0.000 2.522 66 F HA 0.554 5.090 4.527 0.015 0.000 0.324 66 F C -1.896 173.718 175.800 -0.311 0.000 1.077 66 F CA -2.435 55.337 58.000 -0.380 0.000 0.944 66 F CB 1.281 40.000 39.000 -0.468 0.000 1.175 66 F HN 0.349 nan 8.300 nan 0.000 0.468 67 P HA 0.030 nan 4.420 nan 0.000 0.266 67 P C 0.322 177.719 177.300 0.161 0.000 1.195 67 P CA 0.257 63.285 63.100 -0.120 0.000 0.768 67 P CB 0.577 32.134 31.700 -0.238 0.000 0.838 68 E N 1.621 121.945 120.200 0.206 0.000 2.171 68 E HA -0.255 4.104 4.350 0.015 0.000 0.197 68 E C 1.188 177.871 176.600 0.137 0.000 0.997 68 E CA 1.434 57.928 56.400 0.156 0.000 0.810 68 E CB -0.142 29.569 29.700 0.018 0.000 0.738 68 E HN 0.562 nan 8.360 nan 0.000 0.467 69 E N 0.168 120.497 120.200 0.214 0.000 2.204 69 E HA -0.087 4.272 4.350 0.015 0.000 0.195 69 E C 0.163 177.000 176.600 0.395 0.000 0.990 69 E CA 0.398 56.946 56.400 0.246 0.000 0.821 69 E CB -0.146 29.696 29.700 0.237 0.000 0.750 69 E HN 0.072 nan 8.360 nan 0.000 0.477 70 F N 1.360 121.442 119.950 0.221 0.000 2.595 70 F HA 0.000 4.536 4.527 0.015 0.000 0.359 70 F C 1.198 177.130 175.800 0.220 0.000 1.147 70 F CA -0.423 57.692 58.000 0.191 0.000 1.341 70 F CB 0.194 39.283 39.000 0.148 0.000 1.104 70 F HN -0.253 nan 8.300 nan 0.000 0.603 71 S N 2.766 118.594 115.700 0.214 0.000 2.585 71 S HA 0.075 4.554 4.470 0.015 0.000 0.273 71 S C 1.348 176.047 174.600 0.164 0.000 1.339 71 S CA -0.695 57.590 58.200 0.141 0.000 1.028 71 S CB 0.800 64.013 63.200 0.021 0.000 0.906 71 S HN 0.492 nan 8.310 nan 0.000 0.528 72 K N 1.790 122.288 120.400 0.165 0.000 2.209 72 K HA -0.143 4.186 4.320 0.015 0.000 0.204 72 K C 1.350 177.940 176.600 -0.017 0.000 1.048 72 K CA 1.300 57.661 56.287 0.123 0.000 0.940 72 K CB -0.071 32.504 32.500 0.124 0.000 0.729 72 K HN 0.499 nan 8.250 nan 0.000 0.451 73 E N 0.937 121.125 120.200 -0.020 0.000 2.152 73 E HA -0.157 4.202 4.350 0.015 0.000 0.192 73 E C 1.813 178.346 176.600 -0.112 0.000 0.983 73 E CA 0.835 57.198 56.400 -0.061 0.000 0.818 73 E CB 0.032 29.707 29.700 -0.042 0.000 0.758 73 E HN 0.224 nan 8.360 nan 0.000 0.467 74 E N 0.357 120.485 120.200 -0.120 0.000 2.072 74 E HA -0.123 4.236 4.350 0.015 0.000 0.191 74 E C 1.637 178.061 176.600 -0.292 0.000 0.985 74 E CA 0.675 56.967 56.400 -0.179 0.000 0.801 74 E CB -0.189 29.383 29.700 -0.212 0.000 0.750 74 E HN 0.116 nan 8.360 nan 0.000 0.452 75 L N 0.777 121.770 121.223 -0.384 0.000 2.013 75 L HA -0.167 4.182 4.340 0.015 0.000 0.212 75 L C 2.633 179.209 176.870 -0.490 0.000 1.073 75 L CA 2.099 56.515 54.840 -0.706 0.000 0.753 75 L CB -0.681 40.996 42.059 -0.636 0.000 0.890 75 L HN 0.136 nan 8.230 nan 0.000 0.432 76 R N -0.233 120.068 120.500 -0.331 0.000 2.082 76 R HA -0.211 4.138 4.340 0.015 0.000 0.234 76 R C 2.203 178.381 176.300 -0.204 0.000 1.136 76 R CA 2.050 57.988 56.100 -0.270 0.000 0.935 76 R CB -0.235 29.953 30.300 -0.185 0.000 0.842 76 R HN 0.421 nan 8.270 nan 0.000 0.430 77 E N -0.429 119.674 120.200 -0.161 0.000 2.031 77 E HA -0.182 4.177 4.350 0.015 0.000 0.193 77 E C 2.320 178.861 176.600 -0.098 0.000 0.994 77 E CA 1.090 57.421 56.400 -0.114 0.000 0.800 77 E CB -0.038 29.608 29.700 -0.091 0.000 0.752 77 E HN 0.219 nan 8.360 nan 0.000 0.447 78 R N 0.091 120.530 120.500 -0.102 0.000 2.070 78 R HA -0.088 4.261 4.340 0.015 0.000 0.233 78 R C 2.468 178.799 176.300 0.051 0.000 1.137 78 R CA 1.420 57.526 56.100 0.010 0.000 0.945 78 R CB -1.211 29.154 30.300 0.108 0.000 0.845 78 R HN 0.312 nan 8.270 nan 0.000 0.430 79 G N 1.075 109.855 108.800 -0.033 0.000 2.442 79 G HA2 -0.212 3.757 3.960 0.015 0.000 0.219 79 G HA3 -0.212 3.757 3.960 0.015 0.000 0.219 79 G C 1.608 176.467 174.900 -0.068 0.000 1.141 79 G CA 0.448 45.558 45.100 0.017 0.000 0.763 79 G HN 0.212 nan 8.290 nan 0.000 0.554 80 L N -0.088 121.060 121.223 -0.125 0.000 2.217 80 L HA 0.052 4.401 4.340 0.015 0.000 0.211 80 L C 2.686 179.463 176.870 -0.156 0.000 1.107 80 L CA 1.055 55.802 54.840 -0.156 0.000 0.783 80 L CB -0.258 41.708 42.059 -0.154 0.000 0.919 80 L HN 0.368 nan 8.230 nan 0.000 0.442 81 E N 1.036 121.176 120.200 -0.100 0.000 2.047 81 E HA -0.212 4.147 4.350 0.015 0.000 0.191 81 E C 2.292 178.847 176.600 -0.076 0.000 0.987 81 E CA 1.166 57.517 56.400 -0.082 0.000 0.799 81 E CB 0.043 29.722 29.700 -0.036 0.000 0.752 81 E HN 0.436 nan 8.360 nan 0.000 0.449 82 I N 0.640 121.185 120.570 -0.042 0.000 2.202 82 I HA -0.144 4.035 4.170 0.015 0.000 0.242 82 I C 2.526 178.591 176.117 -0.088 0.000 1.091 82 I CA 1.096 62.370 61.300 -0.043 0.000 1.368 82 I CB -0.513 37.483 38.000 -0.007 0.000 1.058 82 I HN 0.247 nan 8.210 nan 0.000 0.410 83 G N 1.005 109.739 108.800 -0.109 0.000 2.459 83 G HA2 -0.258 3.710 3.960 0.015 0.000 0.217 83 G HA3 -0.258 3.710 3.960 0.015 0.000 0.217 83 G C 1.707 176.503 174.900 -0.172 0.000 1.183 83 G CA 0.749 45.768 45.100 -0.136 0.000 0.776 83 G HN 0.297 nan 8.290 nan 0.000 0.552 84 K N 0.651 120.878 120.400 -0.288 0.000 2.103 84 K HA -0.026 4.303 4.320 0.015 0.000 0.207 84 K C 2.791 179.316 176.600 -0.126 0.000 1.048 84 K CA 1.070 57.105 56.287 -0.420 0.000 0.930 84 K CB -0.233 31.885 32.500 -0.637 0.000 0.716 84 K HN 0.295 nan 8.250 nan 0.000 0.444 85 A N 0.644 123.407 122.820 -0.095 0.000 2.168 85 A HA -0.023 4.306 4.320 0.015 0.000 0.215 85 A C 1.880 179.446 177.584 -0.029 0.000 1.152 85 A CA 0.840 52.855 52.037 -0.037 0.000 0.716 85 A CB 0.160 19.138 19.000 -0.038 0.000 0.794 85 A HN 0.096 nan 8.150 nan 0.000 0.465 86 V N -0.364 119.520 119.914 -0.048 0.000 3.528 86 V HA 0.292 4.421 4.120 0.015 0.000 0.294 86 V C 0.036 176.106 176.094 -0.040 0.000 1.404 86 V CA 0.259 62.525 62.300 -0.055 0.000 1.065 86 V CB -0.098 31.666 31.823 -0.098 0.000 0.904 86 V HN 0.411 nan 8.190 nan 0.000 0.435 87 L N -0.538 120.686 121.223 0.001 0.000 2.342 87 L HA 0.529 4.878 4.340 0.015 0.000 0.271 87 L C 0.860 177.765 176.870 0.059 0.000 1.008 87 L CA -0.712 54.142 54.840 0.024 0.000 0.818 87 L CB 1.618 43.706 42.059 0.049 0.000 1.296 87 L HN -0.006 nan 8.230 nan 0.000 0.427 88 D N 0.416 120.830 120.400 0.024 0.000 2.117 88 D HA -0.065 4.583 4.640 0.015 0.000 0.198 88 D C 0.560 176.867 176.300 0.011 0.000 0.982 88 D CA 1.282 55.291 54.000 0.015 0.000 0.828 88 D CB 0.227 41.023 40.800 -0.005 0.000 0.967 88 D HN 0.558 nan 8.370 nan 0.000 0.464 89 S N -0.813 114.892 115.700 0.008 0.000 2.536 89 S HA 0.571 5.050 4.470 0.015 0.000 0.271 89 S C -0.919 173.682 174.600 0.003 0.000 1.134 89 S CA -1.031 57.127 58.200 -0.070 0.000 0.897 89 S CB 1.841 64.997 63.200 -0.073 0.000 1.094 89 S HN 0.243 nan 8.310 nan 0.000 0.473 90 Y N -0.672 119.632 120.300 0.006 0.000 2.705 90 Y HA 0.885 5.443 4.550 0.015 0.000 0.332 90 Y C -0.728 175.194 175.900 0.037 0.000 1.157 90 Y CA -1.159 56.952 58.100 0.018 0.000 1.091 90 Y CB 1.099 39.558 38.460 -0.002 0.000 1.301 90 Y HN 0.852 nan 8.280 nan 0.000 0.488 91 E N 0.890 121.316 120.200 0.376 0.000 2.335 91 E HA 0.522 4.881 4.350 0.015 0.000 0.280 91 E C -2.064 174.659 176.600 0.204 0.000 0.918 91 E CA -0.691 55.855 56.400 0.243 0.000 0.765 91 E CB 2.324 32.115 29.700 0.152 0.000 1.218 91 E HN 0.771 nan 8.360 nan 0.000 0.425 92 I N 4.038 124.693 120.570 0.142 0.000 2.420 92 I HA 0.443 4.622 4.170 0.015 0.000 0.282 92 I C -0.424 175.694 176.117 0.002 0.000 1.019 92 I CA -0.411 60.922 61.300 0.054 0.000 1.130 92 I CB 1.352 39.394 38.000 0.070 0.000 1.262 92 I HN 0.239 nan 8.210 nan 0.000 0.454 93 R N 7.005 127.478 120.500 -0.045 0.000 2.549 93 R HA 0.473 4.822 4.340 0.015 0.000 0.291 93 R C -2.012 174.254 176.300 -0.056 0.000 1.164 93 R CA -0.598 55.446 56.100 -0.094 0.000 0.973 93 R CB 1.520 31.800 30.300 -0.035 0.000 1.210 93 R HN 0.603 nan 8.270 nan 0.000 0.422 94 Y N 0.249 120.474 120.300 -0.125 0.000 2.624 94 Y HA 0.658 5.216 4.550 0.015 0.000 0.334 94 Y C -0.392 175.529 175.900 0.035 0.000 1.155 94 Y CA -0.640 57.443 58.100 -0.028 0.000 1.046 94 Y CB 1.196 39.586 38.460 -0.116 0.000 1.316 94 Y HN 0.325 nan 8.280 nan 0.000 0.457 95 A N 0.116 123.076 122.820 0.233 0.000 1.943 95 A HA 0.110 4.439 4.320 0.015 0.000 0.213 95 A C 1.515 179.227 177.584 0.212 0.000 1.181 95 A CA 1.676 53.799 52.037 0.144 0.000 0.653 95 A CB -0.107 18.994 19.000 0.168 0.000 0.833 95 A HN 0.842 nan 8.150 nan 0.000 0.451 96 E N -1.799 118.628 120.200 0.379 0.000 3.777 96 E HA 0.011 4.369 4.350 0.015 0.000 0.247 96 E C -0.326 176.470 176.600 0.325 0.000 1.256 96 E CA -0.335 56.259 56.400 0.323 0.000 1.786 96 E CB -0.230 29.603 29.700 0.221 0.000 1.722 96 E HN 0.501 nan 8.360 nan 0.000 0.810 97 H N 4.161 123.341 119.070 0.183 0.000 2.819 97 H HA 0.254 4.819 4.556 0.015 0.000 0.303 97 H C -2.145 173.056 175.328 -0.212 0.000 1.058 97 H CA -1.446 54.615 56.048 0.022 0.000 1.471 97 H CB 1.030 30.811 29.762 0.032 0.000 1.480 97 H HN 0.070 nan 8.280 nan 0.000 0.517 98 P HA 0.093 nan 4.420 nan 0.000 0.275 98 P C -1.372 175.519 177.300 -0.681 0.000 1.228 98 P CA 0.194 62.413 63.100 -1.468 0.000 0.786 98 P CB 0.961 32.024 31.700 -1.061 0.000 0.927 99 Y N -1.222 118.692 120.300 -0.642 0.000 2.774 99 Y HA 0.572 5.130 4.550 0.015 0.000 0.346 99 Y C -2.047 173.772 175.900 -0.135 0.000 1.222 99 Y CA -1.340 56.587 58.100 -0.289 0.000 1.088 99 Y CB 0.268 38.635 38.460 -0.155 0.000 1.354 99 Y HN 0.112 nan 8.280 nan 0.000 0.455 100 V N 2.809 122.760 119.914 0.061 0.000 2.487 100 V HA 0.355 4.484 4.120 0.015 0.000 0.298 100 V C -0.700 175.510 176.094 0.194 0.000 1.028 100 V CA -0.490 61.821 62.300 0.018 0.000 0.860 100 V CB 1.202 32.979 31.823 -0.076 0.000 0.991 100 V HN 0.932 nan 8.190 nan 0.000 0.427 101 H N 2.706 121.861 119.070 0.143 0.000 2.472 101 H HA 0.816 5.381 4.556 0.015 0.000 0.338 101 H C -0.045 175.367 175.328 0.140 0.000 1.133 101 H CA 0.471 56.630 56.048 0.185 0.000 1.216 101 H CB 2.151 32.052 29.762 0.231 0.000 1.497 101 H HN 0.853 nan 8.280 nan 0.000 0.500 102 G N 2.180 110.787 108.800 -0.323 0.000 2.561 102 G HA2 0.419 4.388 3.960 0.015 0.000 0.310 102 G HA3 0.419 4.388 3.960 0.015 0.000 0.310 102 G C -1.793 173.001 174.900 -0.177 0.000 1.292 102 G CA -0.361 44.684 45.100 -0.092 0.000 0.811 102 G HN 0.530 nan 8.290 nan 0.000 0.482 103 V N -0.494 119.380 119.914 -0.066 0.000 2.735 103 V HA 0.743 4.872 4.120 0.015 0.000 0.310 103 V C -0.664 175.397 176.094 -0.056 0.000 1.061 103 V CA -0.678 61.583 62.300 -0.065 0.000 0.913 103 V CB 1.847 33.658 31.823 -0.021 0.000 1.005 103 V HN 0.670 nan 8.190 nan 0.000 0.428 104 V N 3.697 123.569 119.914 -0.070 0.000 2.569 104 V HA 0.438 4.567 4.120 0.015 0.000 0.301 104 V C 0.122 176.182 176.094 -0.056 0.000 1.044 104 V CA -1.138 61.126 62.300 -0.060 0.000 0.874 104 V CB 1.604 33.382 31.823 -0.075 0.000 1.002 104 V HN 0.929 nan 8.190 nan 0.000 0.424 105 K N 3.760 124.138 120.400 -0.037 0.000 3.177 105 K HA -0.278 4.051 4.320 0.015 0.000 0.266 105 K C 1.196 177.777 176.600 -0.032 0.000 0.937 105 K CA 0.779 57.048 56.287 -0.030 0.000 0.702 105 K CB -1.314 31.169 32.500 -0.029 0.000 1.365 105 K HN 1.590 nan 8.250 nan 0.000 0.466 106 G N -1.242 107.541 108.800 -0.029 0.000 2.205 106 G HA2 -0.332 3.637 3.960 0.015 0.000 0.261 106 G HA3 -0.332 3.637 3.960 0.015 0.000 0.261 106 G C 0.139 175.018 174.900 -0.034 0.000 0.980 106 G CA 0.219 45.306 45.100 -0.022 0.000 0.632 106 G HN 0.918 nan 8.290 nan 0.000 0.533 107 V N -1.406 118.467 119.914 -0.068 0.000 2.483 107 V HA 0.779 4.908 4.120 0.015 0.000 0.295 107 V C 0.330 176.362 176.094 -0.103 0.000 1.035 107 V CA -1.366 60.876 62.300 -0.097 0.000 0.896 107 V CB 1.766 33.484 31.823 -0.175 0.000 0.986 107 V HN 0.235 nan 8.190 nan 0.000 0.447 108 E N 3.277 123.438 120.200 -0.065 0.000 2.452 108 E HA 0.297 4.656 4.350 0.015 0.000 0.261 108 E C -0.607 175.890 176.600 -0.172 0.000 0.987 108 E CA 0.217 56.582 56.400 -0.058 0.000 0.926 108 E CB 1.510 31.285 29.700 0.124 0.000 0.934 108 E HN 0.675 nan 8.360 nan 0.000 0.452 109 V N 2.788 122.490 119.914 -0.352 0.000 2.841 109 V HA 0.214 4.343 4.120 0.015 0.000 0.310 109 V C -0.661 175.229 176.094 -0.340 0.000 1.090 109 V CA -0.937 61.192 62.300 -0.285 0.000 0.930 109 V CB 2.456 34.145 31.823 -0.222 0.000 1.014 109 V HN 0.495 nan 8.190 nan 0.000 0.425 110 D N 2.261 122.580 120.400 -0.134 0.000 2.440 110 D HA 0.501 5.149 4.640 0.015 0.000 0.239 110 D C -0.747 175.523 176.300 -0.050 0.000 1.084 110 D CA -0.047 53.946 54.000 -0.011 0.000 0.843 110 D CB 2.134 42.962 40.800 0.047 0.000 1.097 110 D HN 0.257 nan 8.370 nan 0.000 0.531 111 V N 3.590 123.481 119.914 -0.038 0.000 2.333 111 V HA 0.347 4.476 4.120 0.015 0.000 0.274 111 V C 0.089 176.128 176.094 -0.093 0.000 1.028 111 V CA -0.587 61.654 62.300 -0.098 0.000 0.851 111 V CB 1.427 33.184 31.823 -0.109 0.000 1.000 111 V HN 0.245 nan 8.190 nan 0.000 0.456 112 V N 7.921 127.692 119.914 -0.239 0.000 2.495 112 V HA 0.472 4.601 4.120 0.015 0.000 0.298 112 V C -2.503 173.327 176.094 -0.439 0.000 1.031 112 V CA -2.134 59.930 62.300 -0.392 0.000 0.871 112 V CB 2.170 33.508 31.823 -0.810 0.000 0.988 112 V HN 0.675 nan 8.190 nan 0.000 0.432 113 P HA 0.575 nan 4.420 nan 0.000 0.284 113 P C -0.892 176.372 177.300 -0.061 0.000 1.253 113 P CA -0.313 62.761 63.100 -0.043 0.000 0.800 113 P CB 0.980 32.596 31.700 -0.139 0.000 0.961 114 C N 1.916 121.223 119.300 0.012 0.000 3.307 114 C HA 0.537 5.006 4.460 0.015 0.000 0.333 114 C C -1.398 173.596 174.990 0.007 0.000 1.291 114 C CA -0.974 58.047 59.018 0.005 0.000 1.273 114 C CB -0.029 27.779 27.740 0.113 0.000 1.580 114 C HN 0.474 nan 8.230 nan 0.000 0.481 115 Y N 2.141 122.538 120.300 0.162 0.000 2.319 115 Y HA 0.434 4.993 4.550 0.015 0.000 0.328 115 Y C 1.088 177.055 175.900 0.111 0.000 1.133 115 Y CA 0.100 58.278 58.100 0.129 0.000 1.265 115 Y CB 0.944 39.466 38.460 0.104 0.000 1.218 115 Y HN 0.708 nan 8.280 nan 0.000 0.508 116 K N 4.254 124.778 120.400 0.207 0.000 2.206 116 K HA 0.459 4.788 4.320 0.015 0.000 0.268 116 K C -1.260 175.437 176.600 0.163 0.000 1.111 116 K CA -0.171 56.188 56.287 0.120 0.000 0.955 116 K CB -0.064 32.447 32.500 0.019 0.000 1.406 116 K HN 0.593 nan 8.250 nan 0.000 0.427 117 L N 2.420 123.792 121.223 0.248 0.000 2.472 117 L HA 0.403 4.752 4.340 0.015 0.000 0.256 117 L C 0.103 177.183 176.870 0.350 0.000 1.111 117 L CA -1.112 53.881 54.840 0.255 0.000 0.800 117 L CB 0.747 42.952 42.059 0.243 0.000 1.286 117 L HN 0.594 nan 8.230 nan 0.000 0.479 118 K N 0.249 120.798 120.400 0.248 0.000 2.323 118 K HA 0.495 4.823 4.320 0.015 0.000 0.259 118 K C -1.295 175.366 176.600 0.101 0.000 0.947 118 K CA -0.750 55.682 56.287 0.241 0.000 0.819 118 K CB 1.864 34.438 32.500 0.124 0.000 1.109 118 K HN 0.421 nan 8.250 nan 0.000 0.429 119 E N 1.166 121.358 120.200 -0.014 0.000 7.594 119 E HA -0.102 4.257 4.350 0.015 0.000 0.456 119 E C -2.440 173.761 176.600 -0.666 0.000 0.371 119 E CA 0.076 56.254 56.400 -0.369 0.000 0.673 119 E CB -0.508 29.103 29.700 -0.148 0.000 0.967 119 E HN 0.609 nan 8.360 nan 0.000 0.264 120 P HA 0.056 nan 4.420 nan 0.000 0.243 120 P C 0.821 177.937 177.300 -0.308 0.000 1.668 120 P CA -0.049 62.640 63.100 -0.685 0.000 0.898 120 P CB 0.311 31.595 31.700 -0.693 0.000 1.637 121 K N 0.545 120.806 120.400 -0.233 0.000 1.969 121 K HA -0.059 4.269 4.320 0.015 0.000 0.220 121 K C 0.980 177.525 176.600 -0.091 0.000 1.040 121 K CA 1.216 57.423 56.287 -0.132 0.000 0.981 121 K CB -0.930 31.511 32.500 -0.098 0.000 0.746 121 K HN 0.126 nan 8.250 nan 0.000 0.444 122 N N 1.623 120.279 118.700 -0.072 0.000 3.194 122 N HA 0.075 4.824 4.740 0.015 0.000 0.271 122 N C -0.760 174.722 175.510 -0.047 0.000 1.308 122 N CA -0.271 52.748 53.050 -0.051 0.000 1.042 122 N CB -0.095 38.366 38.487 -0.043 0.000 1.310 122 N HN 0.002 nan 8.380 nan 0.000 0.502 123 I N 1.898 122.443 120.570 -0.041 0.000 3.075 123 I HA -0.242 3.936 4.170 0.015 0.000 0.320 123 I C 1.734 177.845 176.117 -0.010 0.000 1.211 123 I CA 0.999 62.291 61.300 -0.013 0.000 1.463 123 I CB 0.555 38.550 38.000 -0.008 0.000 1.308 123 I HN 0.390 nan 8.210 nan 0.000 0.553 124 K N 3.453 123.851 120.400 -0.002 0.000 2.287 124 K HA 0.119 4.448 4.320 0.015 0.000 0.199 124 K C 0.618 177.286 176.600 0.113 0.000 1.061 124 K CA 0.488 56.739 56.287 -0.060 0.000 0.976 124 K CB 0.354 32.612 32.500 -0.403 0.000 0.898 124 K HN 0.745 nan 8.250 nan 0.000 0.492 125 S N -1.217 114.643 115.700 0.266 0.000 2.621 125 S HA 0.500 4.979 4.470 0.015 0.000 0.302 125 S C 0.853 175.516 174.600 0.106 0.000 1.093 125 S CA -0.332 58.047 58.200 0.298 0.000 1.017 125 S CB 1.800 65.235 63.200 0.393 0.000 1.077 125 S HN 0.190 nan 8.310 nan 0.000 0.517 126 A N 1.294 124.137 122.820 0.039 0.000 2.070 126 A HA 0.029 4.358 4.320 0.015 0.000 0.220 126 A C 1.805 179.316 177.584 -0.121 0.000 1.159 126 A CA 1.704 53.719 52.037 -0.036 0.000 0.656 126 A CB -1.081 17.923 19.000 0.006 0.000 0.800 126 A HN 1.647 nan 8.150 nan 0.000 0.453 127 V N -3.742 116.016 119.914 -0.260 0.000 3.621 127 V HA 0.112 4.241 4.120 0.015 0.000 0.285 127 V C 0.770 176.891 176.094 0.045 0.000 1.346 127 V CA 0.790 63.012 62.300 -0.130 0.000 1.104 127 V CB -0.267 31.429 31.823 -0.211 0.000 0.913 127 V HN 0.249 nan 8.190 nan 0.000 0.432 128 D N 1.762 122.201 120.400 0.065 0.000 2.315 128 D HA -0.140 4.509 4.640 0.015 0.000 0.211 128 D C 2.158 178.537 176.300 0.132 0.000 0.977 128 D CA 1.213 55.307 54.000 0.156 0.000 0.894 128 D CB -0.079 40.837 40.800 0.194 0.000 0.910 128 D HN 0.548 nan 8.370 nan 0.000 0.490 129 R N -0.121 120.344 120.500 -0.059 0.000 2.153 129 R HA 0.004 4.353 4.340 0.015 0.000 0.218 129 R C 2.155 178.125 176.300 -0.549 0.000 1.072 129 R CA 0.784 56.736 56.100 -0.247 0.000 0.990 129 R CB -0.261 29.744 30.300 -0.492 0.000 0.889 129 R HN 0.081 nan 8.270 nan 0.000 0.452 130 T N 1.682 115.931 114.554 -0.508 0.000 2.653 130 T HA -0.140 4.219 4.350 0.015 0.000 0.268 130 T C -1.031 173.414 174.700 -0.426 0.000 1.035 130 T CA 1.632 63.409 62.100 -0.538 0.000 1.154 130 T CB -0.976 67.553 68.868 -0.565 0.000 0.862 130 T HN 0.203 nan 8.240 nan 0.000 0.441 131 P HA -0.014 nan 4.420 nan 0.000 0.217 131 P C 1.005 178.143 177.300 -0.269 0.000 1.150 131 P CA 0.979 63.853 63.100 -0.377 0.000 0.832 131 P CB -0.217 31.220 31.700 -0.438 0.000 0.787 132 F N -1.912 117.985 119.950 -0.088 0.000 2.259 132 F HA -0.110 4.426 4.527 0.015 0.000 0.298 132 F C 2.450 178.332 175.800 0.136 0.000 1.088 132 F CA 1.228 59.240 58.000 0.020 0.000 1.358 132 F CB -1.324 37.669 39.000 -0.012 0.000 1.040 132 F HN 0.126 nan 8.300 nan 0.000 0.505 133 H N -2.110 117.034 119.070 0.124 0.000 2.352 133 H HA -0.235 4.330 4.556 0.015 0.000 0.299 133 H C 2.093 177.534 175.328 0.189 0.000 1.097 133 H CA 1.508 57.581 56.048 0.042 0.000 1.311 133 H CB -0.184 29.341 29.762 -0.394 0.000 1.377 133 H HN 0.241 nan 8.280 nan 0.000 0.504 134 H N 1.147 120.313 119.070 0.160 0.000 2.321 134 H HA -0.077 4.488 4.556 0.015 0.000 0.300 134 H C 2.039 177.453 175.328 0.143 0.000 1.087 134 H CA 1.352 57.470 56.048 0.116 0.000 1.319 134 H CB 0.216 29.977 29.762 -0.002 0.000 1.379 134 H HN 0.013 nan 8.280 nan 0.000 0.501 135 K N -0.484 119.957 120.400 0.068 0.000 2.103 135 K HA -0.197 4.132 4.320 0.015 0.000 0.207 135 K C 2.190 178.840 176.600 0.083 0.000 1.048 135 K CA 1.298 57.605 56.287 0.033 0.000 0.930 135 K CB -0.829 31.729 32.500 0.098 0.000 0.716 135 K HN 0.461 nan 8.250 nan 0.000 0.444 136 W N 0.699 122.031 121.300 0.053 0.000 2.436 136 W HA -0.094 4.575 4.660 0.015 0.000 0.284 136 W C 1.686 178.233 176.519 0.047 0.000 1.225 136 W CA 0.531 57.923 57.345 0.079 0.000 1.271 136 W CB 0.101 29.656 29.460 0.158 0.000 1.114 136 W HN -0.058 nan 8.180 nan 0.000 0.559 137 L N 0.852 122.245 121.223 0.284 0.000 2.145 137 L HA -0.055 4.294 4.340 0.015 0.000 0.201 137 L C 2.563 179.407 176.870 -0.042 0.000 1.075 137 L CA 2.314 57.260 54.840 0.176 0.000 0.773 137 L CB -1.485 40.751 42.059 0.295 0.000 0.936 137 L HN 0.236 nan 8.230 nan 0.000 0.451 138 E N -0.986 119.111 120.200 -0.171 0.000 2.169 138 E HA -0.237 4.122 4.350 0.015 0.000 0.202 138 E C 1.713 178.236 176.600 -0.128 0.000 1.016 138 E CA 1.596 57.877 56.400 -0.199 0.000 0.817 138 E CB -0.787 28.697 29.700 -0.361 0.000 0.736 138 E HN 0.426 nan 8.360 nan 0.000 0.462 139 G N -0.234 108.474 108.800 -0.153 0.000 3.042 139 G HA2 0.052 4.021 3.960 0.015 0.000 0.212 139 G HA3 0.052 4.021 3.960 0.015 0.000 0.212 139 G C 1.340 176.145 174.900 -0.157 0.000 1.166 139 G CA -0.125 44.891 45.100 -0.140 0.000 0.767 139 G HN 0.108 nan 8.290 nan 0.000 0.546 140 R N -1.123 119.272 120.500 -0.174 0.000 2.342 140 R HA 0.293 4.641 4.340 0.015 0.000 0.204 140 R C 1.616 177.874 176.300 -0.071 0.000 0.882 140 R CA -0.249 55.749 56.100 -0.170 0.000 1.041 140 R CB 0.058 30.168 30.300 -0.316 0.000 1.188 140 R HN 0.269 nan 8.270 nan 0.000 0.598 141 I N 1.629 122.181 120.570 -0.030 0.000 3.226 141 I HA 0.003 4.182 4.170 0.015 0.000 0.277 141 I C 0.259 176.379 176.117 0.005 0.000 1.243 141 I CA 0.382 61.693 61.300 0.020 0.000 1.459 141 I CB 0.015 38.054 38.000 0.065 0.000 1.093 141 I HN -0.230 nan 8.210 nan 0.000 0.453 142 K N 1.024 121.413 120.400 -0.019 0.000 2.466 142 K HA 0.281 4.610 4.320 0.015 0.000 0.278 142 K C 1.106 177.695 176.600 -0.019 0.000 1.048 142 K CA 1.162 57.437 56.287 -0.021 0.000 1.088 142 K CB -0.402 32.077 32.500 -0.035 0.000 0.884 142 K HN 0.410 nan 8.250 nan 0.000 0.478 143 G N 3.745 112.535 108.800 -0.015 0.000 2.195 143 G HA2 -0.250 3.719 3.960 0.015 0.000 0.224 143 G HA3 -0.250 3.719 3.960 0.015 0.000 0.224 143 G C 0.165 175.061 174.900 -0.006 0.000 0.990 143 G CA 0.358 45.449 45.100 -0.015 0.000 0.639 143 G HN 0.589 nan 8.290 nan 0.000 0.514 144 K N 0.508 120.911 120.400 0.005 0.000 2.734 144 K HA 0.190 4.519 4.320 0.015 0.000 0.200 144 K C 1.401 178.015 176.600 0.024 0.000 1.120 144 K CA 0.207 56.506 56.287 0.020 0.000 1.067 144 K CB 0.626 33.151 32.500 0.041 0.000 0.771 144 K HN 0.365 nan 8.250 nan 0.000 0.481 145 E N 0.581 120.782 120.200 0.003 0.000 2.150 145 E HA -0.156 4.203 4.350 0.015 0.000 0.193 145 E C 0.876 177.459 176.600 -0.029 0.000 0.985 145 E CA 1.041 57.439 56.400 -0.004 0.000 0.814 145 E CB -0.155 29.529 29.700 -0.028 0.000 0.752 145 E HN 0.213 nan 8.360 nan 0.000 0.466 146 N N 1.017 119.689 118.700 -0.047 0.000 2.354 146 N HA -0.079 4.670 4.740 0.015 0.000 0.179 146 N C 1.591 177.074 175.510 -0.044 0.000 1.021 146 N CA 0.650 53.657 53.050 -0.073 0.000 0.887 146 N CB -0.008 38.427 38.487 -0.086 0.000 0.974 146 N HN 0.195 nan 8.380 nan 0.000 0.437 147 E N 0.875 121.080 120.200 0.008 0.000 2.072 147 E HA -0.049 4.309 4.350 0.015 0.000 0.191 147 E C 2.158 178.821 176.600 0.105 0.000 0.985 147 E CA 0.430 56.871 56.400 0.069 0.000 0.801 147 E CB -0.389 29.373 29.700 0.103 0.000 0.750 147 E HN 0.080 nan 8.360 nan 0.000 0.452 148 V N 1.469 121.437 119.914 0.091 0.000 2.287 148 V HA -0.274 3.854 4.120 0.015 0.000 0.248 148 V C 2.416 178.561 176.094 0.086 0.000 1.053 148 V CA 1.936 64.307 62.300 0.118 0.000 1.027 148 V CB -0.458 31.431 31.823 0.111 0.000 0.646 148 V HN 0.198 nan 8.190 nan 0.000 0.447 149 R N -0.571 119.937 120.500 0.013 0.000 2.127 149 R HA -0.114 4.235 4.340 0.015 0.000 0.238 149 R C 2.258 178.527 176.300 -0.053 0.000 1.134 149 R CA 1.287 57.364 56.100 -0.038 0.000 0.975 149 R CB -0.387 29.851 30.300 -0.104 0.000 0.865 149 R HN 0.438 nan 8.270 nan 0.000 0.447 150 L N 0.051 121.214 121.223 -0.099 0.000 2.056 150 L HA -0.186 4.163 4.340 0.015 0.000 0.207 150 L C 2.293 179.111 176.870 -0.086 0.000 1.078 150 L CA 0.680 55.359 54.840 -0.268 0.000 0.749 150 L CB -0.368 41.302 42.059 -0.648 0.000 0.901 150 L HN 0.196 nan 8.230 nan 0.000 0.433 151 L N 0.060 121.401 121.223 0.195 0.000 2.017 151 L HA -0.214 4.134 4.340 0.015 0.000 0.208 151 L C 2.482 179.499 176.870 0.244 0.000 1.073 151 L CA 1.832 56.922 54.840 0.418 0.000 0.745 151 L CB -0.557 41.730 42.059 0.378 0.000 0.894 151 L HN 0.097 nan 8.230 nan 0.000 0.432 152 K N -0.787 119.674 120.400 0.101 0.000 2.032 152 K HA -0.112 4.216 4.320 0.015 0.000 0.209 152 K C 1.986 178.491 176.600 -0.159 0.000 1.048 152 K CA 1.320 57.537 56.287 -0.117 0.000 0.927 152 K CB -0.793 31.585 32.500 -0.203 0.000 0.712 152 K HN 0.539 nan 8.250 nan 0.000 0.441 153 G N 0.785 109.573 108.800 -0.020 0.000 2.432 153 G HA2 -0.261 3.708 3.960 0.015 0.000 0.219 153 G HA3 -0.261 3.708 3.960 0.015 0.000 0.219 153 G C 1.311 176.286 174.900 0.125 0.000 1.135 153 G CA 0.345 45.478 45.100 0.057 0.000 0.767 153 G HN 0.181 nan 8.290 nan 0.000 0.550 154 F N 1.175 121.101 119.950 -0.039 0.000 2.113 154 F HA 0.073 4.609 4.527 0.015 0.000 0.297 154 F C 2.458 178.209 175.800 -0.082 0.000 1.103 154 F CA 1.088 58.968 58.000 -0.200 0.000 1.248 154 F CB -0.271 38.693 39.000 -0.061 0.000 0.999 154 F HN 0.047 nan 8.300 nan 0.000 0.475 155 L N -0.267 120.974 121.223 0.029 0.000 2.156 155 L HA -0.145 4.204 4.340 0.015 0.000 0.208 155 L C 2.345 179.220 176.870 0.008 0.000 1.095 155 L CA 1.255 56.080 54.840 -0.025 0.000 0.770 155 L CB -0.685 41.414 42.059 0.067 0.000 0.914 155 L HN 0.040 nan 8.230 nan 0.000 0.439 156 K N 1.065 121.449 120.400 -0.027 0.000 2.025 156 K HA -0.092 4.237 4.320 0.015 0.000 0.207 156 K C 2.061 178.653 176.600 -0.014 0.000 1.049 156 K CA 1.547 57.832 56.287 -0.004 0.000 0.933 156 K CB -0.359 32.072 32.500 -0.115 0.000 0.714 156 K HN 0.170 nan 8.250 nan 0.000 0.438 157 A N 0.562 123.349 122.820 -0.054 0.000 2.125 157 A HA -0.081 4.248 4.320 0.015 0.000 0.219 157 A C 1.062 178.579 177.584 -0.111 0.000 1.156 157 A CA 1.492 53.492 52.037 -0.063 0.000 0.671 157 A CB -0.360 18.605 19.000 -0.058 0.000 0.794 157 A HN 0.438 nan 8.150 nan 0.000 0.459 158 N N -0.741 117.870 118.700 -0.148 0.000 2.328 158 N HA 0.203 4.951 4.740 0.015 0.000 0.247 158 N C 0.861 176.334 175.510 -0.061 0.000 1.165 158 N CA 0.637 53.596 53.050 -0.152 0.000 0.873 158 N CB 0.601 38.930 38.487 -0.263 0.000 1.125 158 N HN 0.493 nan 8.380 nan 0.000 0.513 159 G N 2.067 110.857 108.800 -0.016 0.000 2.269 159 G HA2 -0.273 3.696 3.960 0.015 0.000 0.277 159 G HA3 -0.273 3.696 3.960 0.015 0.000 0.277 159 G C 0.605 175.545 174.900 0.068 0.000 1.008 159 G CA 0.844 45.961 45.100 0.027 0.000 0.774 159 G HN 0.604 nan 8.290 nan 0.000 0.511 160 I N -4.347 116.287 120.570 0.107 0.000 3.833 160 I HA 0.473 4.652 4.170 0.015 0.000 0.328 160 I C 1.439 177.720 176.117 0.274 0.000 1.554 160 I CA -1.044 60.364 61.300 0.181 0.000 1.116 160 I CB -0.197 37.941 38.000 0.229 0.000 1.182 160 I HN 0.014 nan 8.210 nan 0.000 0.459 161 Y N 3.145 123.499 120.300 0.091 0.000 2.633 161 Y HA 0.385 4.944 4.550 0.015 0.000 0.227 161 Y C 1.940 177.916 175.900 0.127 0.000 0.970 161 Y CA 0.910 59.075 58.100 0.109 0.000 0.984 161 Y CB -0.952 37.556 38.460 0.080 0.000 1.046 161 Y HN 0.197 nan 8.280 nan 0.000 0.484 162 G N -0.190 108.394 108.800 -0.361 0.000 2.971 162 G HA2 0.120 4.089 3.960 0.015 0.000 0.227 162 G HA3 0.120 4.089 3.960 0.015 0.000 0.227 162 G C 0.492 175.264 174.900 -0.212 0.000 1.214 162 G CA 0.246 45.111 45.100 -0.392 0.000 0.854 162 G HN 0.966 nan 8.290 nan 0.000 0.566 163 A N 0.656 123.349 122.820 -0.212 0.000 2.348 163 A HA 0.273 4.602 4.320 0.015 0.000 0.224 163 A C 1.292 178.753 177.584 -0.204 0.000 1.227 163 A CA 0.610 52.538 52.037 -0.181 0.000 0.885 163 A CB -0.135 18.763 19.000 -0.169 0.000 0.933 163 A HN 0.808 nan 8.150 nan 0.000 0.506 164 E N -0.359 119.742 120.200 -0.165 0.000 2.408 164 E HA -0.033 4.326 4.350 0.015 0.000 0.259 164 E C -0.065 176.450 176.600 -0.142 0.000 1.110 164 E CA -0.217 56.087 56.400 -0.160 0.000 0.929 164 E CB 0.167 29.826 29.700 -0.068 0.000 0.971 164 E HN 0.479 nan 8.360 nan 0.000 0.438 165 Y N 0.520 120.816 120.300 -0.006 0.000 2.384 165 Y HA -0.210 4.348 4.550 0.014 0.000 0.289 165 Y C 2.660 178.541 175.900 -0.032 0.000 1.152 165 Y CA 1.706 59.815 58.100 0.016 0.000 1.258 165 Y CB -0.092 38.413 38.460 0.076 0.000 0.979 165 Y HN 0.552 nan 8.280 nan 0.000 0.549 166 K N -0.282 120.090 120.400 -0.045 0.000 2.211 166 K HA -0.103 4.226 4.320 0.015 0.000 0.203 166 K C 1.386 177.915 176.600 -0.118 0.000 1.050 166 K CA 1.286 57.375 56.287 -0.329 0.000 0.945 166 K CB 0.096 32.246 32.500 -0.583 0.000 0.732 166 K HN 0.163 nan 8.250 nan 0.000 0.451 167 V N -0.185 119.698 119.914 -0.052 0.000 3.307 167 V HA 0.110 4.239 4.120 0.015 0.000 0.244 167 V C 0.443 176.544 176.094 0.012 0.000 1.196 167 V CA -0.004 62.287 62.300 -0.014 0.000 1.132 167 V CB -0.214 31.599 31.823 -0.017 0.000 0.875 167 V HN 0.305 nan 8.190 nan 0.000 0.468 168 R N 0.532 121.028 120.500 -0.007 0.000 3.416 168 R HA -0.182 4.167 4.340 0.015 0.000 0.263 168 R C 0.620 176.896 176.300 -0.039 0.000 1.053 168 R CA 0.429 56.521 56.100 -0.014 0.000 0.705 168 R CB -1.559 28.779 30.300 0.063 0.000 1.124 168 R HN 0.645 nan 8.270 nan 0.000 0.444 169 G N -0.466 108.309 108.800 -0.043 0.000 3.135 169 G HA2 0.597 4.566 3.960 0.015 0.000 0.159 169 G HA3 0.597 4.566 3.960 0.015 0.000 0.159 169 G C -0.734 174.119 174.900 -0.078 0.000 1.244 169 G CA -0.801 44.306 45.100 0.012 0.000 0.965 169 G HN 0.069 nan 8.290 nan 0.000 0.599 170 F N 1.671 121.573 119.950 -0.081 0.000 2.424 170 F HA 0.428 4.964 4.527 0.015 0.000 0.356 170 F C 1.330 177.030 175.800 -0.168 0.000 1.110 170 F CA -0.870 57.082 58.000 -0.081 0.000 1.161 170 F CB 1.234 40.209 39.000 -0.040 0.000 1.115 170 F HN 0.355 nan 8.300 nan 0.000 0.507 171 S N 1.668 117.359 115.700 -0.014 0.000 2.608 171 S HA 0.376 4.855 4.470 0.015 0.000 0.261 171 S C 1.400 176.021 174.600 0.035 0.000 1.314 171 S CA -0.301 57.838 58.200 -0.102 0.000 0.992 171 S CB 1.205 64.387 63.200 -0.029 0.000 0.935 171 S HN 0.786 nan 8.310 nan 0.000 0.564 172 G N 0.072 108.912 108.800 0.066 0.000 2.402 172 G HA2 -0.187 3.782 3.960 0.015 0.000 0.216 172 G HA3 -0.187 3.782 3.960 0.015 0.000 0.216 172 G C 1.179 176.244 174.900 0.275 0.000 1.162 172 G CA 0.890 46.170 45.100 0.300 0.000 0.777 172 G HN 0.830 nan 8.290 nan 0.000 0.539 173 Y N 1.099 121.445 120.300 0.077 0.000 2.165 173 Y HA -0.122 4.437 4.550 0.015 0.000 0.286 173 Y C 2.450 178.360 175.900 0.018 0.000 1.155 173 Y CA 1.410 59.519 58.100 0.016 0.000 1.164 173 Y CB -0.547 37.852 38.460 -0.101 0.000 0.978 173 Y HN 0.139 nan 8.280 nan 0.000 0.513 174 L N -0.012 121.196 121.223 -0.026 0.000 2.043 174 L HA -0.243 4.106 4.340 0.015 0.000 0.212 174 L C 2.406 179.293 176.870 0.028 0.000 1.075 174 L CA 1.996 56.780 54.840 -0.093 0.000 0.752 174 L CB -1.540 40.537 42.059 0.030 0.000 0.891 174 L HN 0.431 nan 8.230 nan 0.000 0.432 175 C N 0.062 119.456 119.300 0.156 0.000 2.413 175 C HA -0.181 4.288 4.460 0.015 0.000 0.276 175 C C 2.583 177.670 174.990 0.162 0.000 1.236 175 C CA 1.250 60.392 59.018 0.207 0.000 1.735 175 C CB -1.043 26.861 27.740 0.272 0.000 2.031 175 C HN 0.623 nan 8.230 nan 0.000 0.474 176 E N 0.501 120.777 120.200 0.126 0.000 2.077 176 E HA -0.168 4.191 4.350 0.015 0.000 0.193 176 E C 2.066 178.709 176.600 0.072 0.000 0.989 176 E CA 0.986 57.459 56.400 0.122 0.000 0.800 176 E CB -0.251 29.546 29.700 0.162 0.000 0.746 176 E HN 0.627 nan 8.360 nan 0.000 0.452 177 L N 0.701 121.866 121.223 -0.096 0.000 2.083 177 L HA -0.208 4.141 4.340 0.015 0.000 0.209 177 L C 2.461 179.368 176.870 0.061 0.000 1.083 177 L CA 0.919 55.690 54.840 -0.115 0.000 0.752 177 L CB -0.377 41.432 42.059 -0.416 0.000 0.899 177 L HN 0.189 nan 8.230 nan 0.000 0.433 178 L N -0.753 120.545 121.223 0.126 0.000 2.093 178 L HA -0.221 4.128 4.340 0.015 0.000 0.208 178 L C 2.519 179.610 176.870 0.368 0.000 1.085 178 L CA 0.796 55.823 54.840 0.310 0.000 0.755 178 L CB -0.346 41.965 42.059 0.420 0.000 0.904 178 L HN 0.240 nan 8.230 nan 0.000 0.435 179 I N -0.644 120.088 120.570 0.269 0.000 2.252 179 I HA -0.199 3.980 4.170 0.015 0.000 0.245 179 I C 2.511 178.747 176.117 0.198 0.000 1.102 179 I CA 1.271 62.714 61.300 0.238 0.000 1.385 179 I CB -0.821 37.290 38.000 0.186 0.000 1.064 179 I HN 0.055 nan 8.210 nan 0.000 0.414 180 V N 0.329 120.356 119.914 0.188 0.000 2.515 180 V HA -0.262 3.866 4.120 0.015 0.000 0.250 180 V C 2.287 178.475 176.094 0.158 0.000 1.058 180 V CA 1.464 63.862 62.300 0.162 0.000 1.064 180 V CB -0.717 31.239 31.823 0.222 0.000 0.675 180 V HN 0.257 nan 8.190 nan 0.000 0.461 181 F N -0.274 119.678 119.950 0.003 0.000 2.149 181 F HA -0.068 4.468 4.527 0.015 0.000 0.294 181 F C 2.022 177.692 175.800 -0.216 0.000 1.095 181 F CA 1.503 59.412 58.000 -0.152 0.000 1.276 181 F CB -0.090 38.723 39.000 -0.312 0.000 1.023 181 F HN 0.169 nan 8.300 nan 0.000 0.480 182 Y N -0.241 120.163 120.300 0.173 0.000 2.478 182 Y HA 0.310 4.869 4.550 0.014 0.000 0.261 182 Y C 2.076 177.984 175.900 0.012 0.000 1.127 182 Y CA 0.347 58.480 58.100 0.055 0.000 1.288 182 Y CB 0.029 38.592 38.460 0.171 0.000 1.084 182 Y HN 0.235 nan 8.280 nan 0.000 0.530 183 G N -0.035 108.857 108.800 0.153 0.000 2.299 183 G HA2 -0.279 3.690 3.960 0.015 0.000 0.237 183 G HA3 -0.279 3.690 3.960 0.015 0.000 0.237 183 G C 0.406 175.372 174.900 0.109 0.000 1.027 183 G CA 0.428 45.585 45.100 0.095 0.000 0.619 183 G HN 0.676 nan 8.290 nan 0.000 0.513 184 S N -1.681 114.105 115.700 0.143 0.000 2.636 184 S HA 0.644 5.123 4.470 0.015 0.000 0.268 184 S C 0.312 174.998 174.600 0.143 0.000 1.159 184 S CA 0.276 58.555 58.200 0.132 0.000 0.815 184 S CB 0.949 64.205 63.200 0.092 0.000 1.130 184 S HN 1.220 nan 8.310 nan 0.000 0.471 185 F N 0.746 120.702 119.950 0.010 0.000 2.206 185 F HA 0.143 4.679 4.527 0.015 0.000 0.298 185 F C 1.740 177.476 175.800 -0.107 0.000 1.090 185 F CA 1.387 59.362 58.000 -0.041 0.000 1.323 185 F CB -0.205 38.757 39.000 -0.065 0.000 1.028 185 F HN 0.521 nan 8.300 nan 0.000 0.492 186 L N 0.741 121.924 121.223 -0.067 0.000 2.093 186 L HA -0.112 4.237 4.340 0.015 0.000 0.208 186 L C 2.192 178.908 176.870 -0.258 0.000 1.085 186 L CA 1.744 56.477 54.840 -0.178 0.000 0.755 186 L CB -0.928 41.143 42.059 0.019 0.000 0.904 186 L HN 0.060 nan 8.230 nan 0.000 0.435 187 E N -0.802 119.305 120.200 -0.155 0.000 2.106 187 E HA -0.130 4.229 4.350 0.015 0.000 0.192 187 E C 2.099 178.492 176.600 -0.346 0.000 0.984 187 E CA 1.548 57.859 56.400 -0.148 0.000 0.806 187 E CB -0.514 29.197 29.700 0.018 0.000 0.750 187 E HN 0.492 nan 8.360 nan 0.000 0.458 188 T N 1.356 115.709 114.554 -0.336 0.000 2.674 188 T HA -0.107 4.252 4.350 0.015 0.000 0.265 188 T C 2.175 176.499 174.700 -0.627 0.000 1.039 188 T CA 1.449 63.262 62.100 -0.478 0.000 1.150 188 T CB -0.334 68.473 68.868 -0.102 0.000 0.864 188 T HN -0.036 nan 8.240 nan 0.000 0.427 189 V N 1.579 121.076 119.914 -0.696 0.000 2.287 189 V HA -0.231 3.898 4.120 0.015 0.000 0.248 189 V C 2.495 178.241 176.094 -0.581 0.000 1.053 189 V CA 1.683 63.531 62.300 -0.752 0.000 1.027 189 V CB -0.548 30.713 31.823 -0.937 0.000 0.646 189 V HN 0.469 nan 8.190 nan 0.000 0.447 190 K N 0.106 120.232 120.400 -0.457 0.000 2.009 190 K HA -0.192 4.136 4.320 0.015 0.000 0.210 190 K C 2.066 178.457 176.600 -0.349 0.000 1.049 190 K CA 1.823 57.912 56.287 -0.329 0.000 0.929 190 K CB -0.358 32.005 32.500 -0.230 0.000 0.714 190 K HN 0.487 nan 8.250 nan 0.000 0.440 191 N N 0.594 119.033 118.700 -0.435 0.000 2.244 191 N HA -0.106 4.642 4.740 0.015 0.000 0.183 191 N C 1.741 176.922 175.510 -0.548 0.000 1.016 191 N CA 1.005 53.830 53.050 -0.374 0.000 0.866 191 N CB -0.090 38.138 38.487 -0.432 0.000 0.980 191 N HN 0.174 nan 8.380 nan 0.000 0.430 192 A N 1.707 123.958 122.820 -0.949 0.000 2.076 192 A HA -0.107 4.222 4.320 0.015 0.000 0.220 192 A C 2.094 179.207 177.584 -0.784 0.000 1.160 192 A CA 0.878 51.992 52.037 -1.539 0.000 0.653 192 A CB -0.397 17.787 19.000 -1.360 0.000 0.801 192 A HN 0.248 nan 8.150 nan 0.000 0.455 193 R N -0.848 119.352 120.500 -0.500 0.000 2.293 193 R HA -0.024 4.325 4.340 0.015 0.000 0.219 193 R C 0.925 177.150 176.300 -0.125 0.000 1.091 193 R CA 1.053 56.985 56.100 -0.281 0.000 1.004 193 R CB -0.094 30.066 30.300 -0.233 0.000 0.865 193 R HN 0.447 nan 8.270 nan 0.000 0.469 194 R N -0.935 119.519 120.500 -0.078 0.000 2.629 194 R HA 0.092 4.441 4.340 0.015 0.000 0.386 194 R C -0.724 175.747 176.300 0.285 0.000 1.071 194 R CA -0.492 55.660 56.100 0.088 0.000 1.104 194 R CB 0.463 30.816 30.300 0.089 0.000 1.370 194 R HN -0.012 nan 8.270 nan 0.000 0.574 195 W N 1.967 123.347 121.300 0.134 0.000 2.184 195 W HA 0.187 4.856 4.660 0.014 0.000 0.338 195 W C 1.163 177.778 176.519 0.161 0.000 1.257 195 W CA -0.485 56.983 57.345 0.205 0.000 1.243 195 W CB 0.692 30.323 29.460 0.284 0.000 1.122 195 W HN -0.041 nan 8.180 nan 0.000 0.585 196 T N -1.362 113.427 114.554 0.393 0.000 2.888 196 T HA 0.445 4.804 4.350 0.015 0.000 0.288 196 T C 0.911 175.760 174.700 0.249 0.000 1.063 196 T CA -0.939 61.312 62.100 0.253 0.000 1.010 196 T CB 1.691 70.670 68.868 0.185 0.000 1.214 196 T HN 0.516 nan 8.240 nan 0.000 0.533 197 R N -0.145 120.460 120.500 0.176 0.000 2.339 197 R HA 0.135 4.484 4.340 0.015 0.000 0.199 197 R C 0.908 177.318 176.300 0.184 0.000 1.018 197 R CA 0.111 56.309 56.100 0.164 0.000 1.036 197 R CB -0.097 30.267 30.300 0.108 0.000 0.899 197 R HN 0.274 nan 8.270 nan 0.000 0.473 198 R N 0.578 121.177 120.500 0.164 0.000 2.437 198 R HA 0.164 4.512 4.340 0.015 0.000 0.257 198 R C -0.132 176.217 176.300 0.082 0.000 0.927 198 R CA 0.084 56.250 56.100 0.110 0.000 1.078 198 R CB 0.426 30.771 30.300 0.076 0.000 1.161 198 R HN 0.062 nan 8.270 nan 0.000 0.529 199 T N 1.565 116.202 114.554 0.138 0.000 2.902 199 T HA 0.143 4.502 4.350 0.015 0.000 0.301 199 T C 0.145 174.709 174.700 -0.227 0.000 1.012 199 T CA 0.394 62.503 62.100 0.015 0.000 1.151 199 T CB 1.215 70.131 68.868 0.080 0.000 0.946 199 T HN -0.224 nan 8.240 nan 0.000 0.542 200 V N 5.595 125.369 119.914 -0.234 0.000 2.407 200 V HA 0.448 4.577 4.120 0.015 0.000 0.291 200 V C -0.046 175.845 176.094 -0.338 0.000 1.018 200 V CA -0.741 61.382 62.300 -0.296 0.000 0.842 200 V CB 1.397 33.090 31.823 -0.216 0.000 0.996 200 V HN 0.761 nan 8.190 nan 0.000 0.426 201 I N 4.021 124.308 120.570 -0.472 0.000 2.378 201 I HA 0.449 4.627 4.170 0.015 0.000 0.291 201 I C -0.700 175.151 176.117 -0.442 0.000 0.992 201 I CA -0.233 60.728 61.300 -0.565 0.000 1.154 201 I CB 1.848 39.372 38.000 -0.793 0.000 1.315 201 I HN 0.509 nan 8.210 nan 0.000 0.448 202 D N 6.357 126.538 120.400 -0.365 0.000 2.432 202 D HA 0.208 4.857 4.640 0.015 0.000 0.265 202 D C 0.773 176.993 176.300 -0.134 0.000 1.160 202 D CA -0.400 53.476 54.000 -0.207 0.000 0.911 202 D CB 1.589 42.320 40.800 -0.115 0.000 1.052 202 D HN 0.235 nan 8.370 nan 0.000 0.508 203 V N 2.965 122.777 119.914 -0.171 0.000 2.392 203 V HA -0.226 3.903 4.120 0.015 0.000 0.249 203 V C 2.582 178.794 176.094 0.196 0.000 1.059 203 V CA 2.084 64.440 62.300 0.094 0.000 1.051 203 V CB -0.720 31.146 31.823 0.071 0.000 0.658 203 V HN 0.606 nan 8.190 nan 0.000 0.455 204 A N -0.478 122.391 122.820 0.082 0.000 2.019 204 A HA -0.191 4.138 4.320 0.015 0.000 0.219 204 A C 2.203 179.874 177.584 0.145 0.000 1.164 204 A CA 1.698 53.837 52.037 0.170 0.000 0.644 204 A CB -0.317 18.721 19.000 0.063 0.000 0.805 204 A HN 0.581 nan 8.150 nan 0.000 0.449 205 K N -1.699 118.760 120.400 0.099 0.000 2.358 205 K HA 0.255 4.583 4.320 0.015 0.000 0.197 205 K C 0.911 177.582 176.600 0.118 0.000 1.025 205 K CA 0.391 56.728 56.287 0.084 0.000 1.104 205 K CB 0.223 32.747 32.500 0.039 0.000 0.855 205 K HN 0.546 nan 8.250 nan 0.000 0.531 206 G N 2.814 111.734 108.800 0.200 0.000 2.258 206 G HA2 -0.317 3.652 3.960 0.015 0.000 0.274 206 G HA3 -0.317 3.652 3.960 0.015 0.000 0.274 206 G C -0.263 174.798 174.900 0.269 0.000 1.021 206 G CA 0.782 46.025 45.100 0.239 0.000 0.798 206 G HN 0.458 nan 8.290 nan 0.000 0.507 207 E N -0.920 119.446 120.200 0.277 0.000 2.256 207 E HA 0.655 5.014 4.350 0.015 0.000 0.267 207 E C -0.806 175.877 176.600 0.140 0.000 0.892 207 E CA -0.956 55.555 56.400 0.185 0.000 0.775 207 E CB 2.199 31.943 29.700 0.073 0.000 1.207 207 E HN 0.152 nan 8.360 nan 0.000 0.420 208 V N 4.546 124.547 119.914 0.145 0.000 2.483 208 V HA 0.509 4.638 4.120 0.015 0.000 0.297 208 V C -0.224 175.893 176.094 0.039 0.000 1.027 208 V CA -0.586 61.754 62.300 0.067 0.000 0.855 208 V CB 1.303 33.246 31.823 0.200 0.000 0.995 208 V HN 0.742 nan 8.190 nan 0.000 0.424 209 R N 3.359 123.844 120.500 -0.025 0.000 3.045 209 R HA 0.732 5.081 4.340 0.015 0.000 0.245 209 R C -0.952 175.329 176.300 -0.031 0.000 1.333 209 R CA -1.110 54.978 56.100 -0.020 0.000 1.036 209 R CB 1.596 31.871 30.300 -0.043 0.000 1.340 209 R HN 0.319 nan 8.270 nan 0.000 0.488 210 K N -0.178 120.208 120.400 -0.024 0.000 2.123 210 K HA 0.567 4.896 4.320 0.015 0.000 0.259 210 K C -0.740 175.831 176.600 -0.048 0.000 0.960 210 K CA -0.315 55.963 56.287 -0.015 0.000 0.872 210 K CB 1.816 34.321 32.500 0.009 0.000 1.079 210 K HN 0.836 nan 8.250 nan 0.000 0.440 211 G N 1.214 109.989 108.800 -0.041 0.000 2.731 211 G HA2 0.104 4.073 3.960 0.015 0.000 0.309 211 G HA3 0.104 4.073 3.960 0.015 0.000 0.309 211 G C 0.002 174.887 174.900 -0.026 0.000 1.273 211 G CA -0.349 44.711 45.100 -0.067 0.000 0.798 211 G HN 0.549 nan 8.290 nan 0.000 0.509 212 E N -0.389 119.790 120.200 -0.034 0.000 2.110 212 E HA 0.114 4.473 4.350 0.015 0.000 0.193 212 E C 0.585 177.212 176.600 0.045 0.000 0.988 212 E CA 1.973 58.376 56.400 0.005 0.000 0.804 212 E CB 0.114 29.815 29.700 0.003 0.000 0.745 212 E HN 0.585 nan 8.360 nan 0.000 0.458 213 E N -2.808 117.434 120.200 0.068 0.000 2.432 213 E HA 0.177 4.536 4.350 0.015 0.000 0.279 213 E C -1.139 175.550 176.600 0.149 0.000 1.099 213 E CA -0.863 55.608 56.400 0.117 0.000 0.859 213 E CB -0.156 29.616 29.700 0.121 0.000 1.402 213 E HN -0.075 nan 8.360 nan 0.000 0.451 214 F N 1.478 121.435 119.950 0.012 0.000 2.593 214 F HA 0.294 4.829 4.527 0.014 0.000 0.393 214 F C -0.791 175.005 175.800 -0.007 0.000 1.037 214 F CA 0.545 58.518 58.000 -0.045 0.000 1.195 214 F CB 0.020 38.960 39.000 -0.099 0.000 1.034 214 F HN 0.422 nan 8.300 nan 0.000 0.552 215 F N 6.129 125.637 119.950 -0.737 0.000 2.617 215 F HA 0.462 4.998 4.527 0.014 0.000 0.325 215 F C -1.546 173.854 175.800 -0.667 0.000 1.179 215 F CA -0.887 56.790 58.000 -0.537 0.000 0.965 215 F CB 1.176 39.988 39.000 -0.314 0.000 1.232 215 F HN 0.028 nan 8.300 nan 0.000 0.461 216 V N 7.283 126.878 119.914 -0.531 0.000 2.277 216 V HA 0.198 4.326 4.120 0.015 0.000 0.269 216 V C -0.176 175.755 176.094 -0.272 0.000 1.036 216 V CA -0.766 61.272 62.300 -0.437 0.000 0.821 216 V CB 1.097 32.641 31.823 -0.465 0.000 1.052 216 V HN 0.557 nan 8.190 nan 0.000 0.462 217 V N 4.664 124.559 119.914 -0.032 0.000 2.521 217 V HA 0.202 4.331 4.120 0.015 0.000 0.286 217 V C 0.512 176.528 176.094 -0.130 0.000 1.034 217 V CA -0.087 62.242 62.300 0.049 0.000 1.045 217 V CB 1.257 33.163 31.823 0.139 0.000 0.974 217 V HN 0.868 nan 8.190 nan 0.000 0.480 218 D N 7.970 128.301 120.400 -0.114 0.000 2.450 218 D HA 0.152 4.801 4.640 0.015 0.000 0.247 218 D C -1.676 174.497 176.300 -0.213 0.000 1.162 218 D CA -1.522 52.399 54.000 -0.133 0.000 0.879 218 D CB 1.955 42.763 40.800 0.012 0.000 1.163 218 D HN 0.463 nan 8.370 nan 0.000 0.472 219 P HA -0.096 nan 4.420 nan 0.000 0.222 219 P C 1.317 178.361 177.300 -0.427 0.000 1.147 219 P CA 0.281 63.016 63.100 -0.608 0.000 0.790 219 P CB 0.440 31.173 31.700 -1.611 0.000 0.780 220 V N -0.965 118.771 119.914 -0.297 0.000 3.235 220 V HA 0.037 4.166 4.120 0.015 0.000 0.259 220 V C 0.397 176.428 176.094 -0.105 0.000 1.133 220 V CA 1.132 63.356 62.300 -0.126 0.000 1.128 220 V CB -0.330 31.523 31.823 0.049 0.000 0.757 220 V HN 0.074 nan 8.190 nan 0.000 0.469 221 D N -0.775 119.578 120.400 -0.078 0.000 2.351 221 D HA 0.120 4.769 4.640 0.015 0.000 0.235 221 D C 0.917 177.200 176.300 -0.030 0.000 1.331 221 D CA -0.206 53.758 54.000 -0.060 0.000 0.959 221 D CB 0.813 41.586 40.800 -0.046 0.000 1.432 221 D HN -0.064 nan 8.370 nan 0.000 0.544 222 E N 1.298 121.478 120.200 -0.032 0.000 2.393 222 E HA -0.159 4.200 4.350 0.015 0.000 0.201 222 E C 1.034 177.664 176.600 0.051 0.000 1.025 222 E CA 0.813 57.209 56.400 -0.007 0.000 0.856 222 E CB 0.291 29.973 29.700 -0.030 0.000 0.771 222 E HN 0.439 nan 8.360 nan 0.000 0.526 223 K N 0.058 120.489 120.400 0.052 0.000 2.361 223 K HA 0.067 4.395 4.320 0.015 0.000 0.194 223 K C 0.935 177.626 176.600 0.152 0.000 1.032 223 K CA -0.129 56.221 56.287 0.107 0.000 1.048 223 K CB 0.560 33.087 32.500 0.046 0.000 0.842 223 K HN -0.109 nan 8.250 nan 0.000 0.526 224 R N 2.863 123.403 120.500 0.067 0.000 2.216 224 R HA 0.080 4.429 4.340 0.015 0.000 0.332 224 R C -0.547 175.638 176.300 -0.192 0.000 1.056 224 R CA -0.141 55.941 56.100 -0.030 0.000 0.901 224 R CB 0.160 30.451 30.300 -0.015 0.000 1.039 224 R HN -0.038 nan 8.270 nan 0.000 0.456 225 N N 4.253 122.658 118.700 -0.492 0.000 2.439 225 N HA 0.002 4.751 4.740 0.015 0.000 0.243 225 N C 0.912 176.117 175.510 -0.508 0.000 1.088 225 N CA -0.088 52.348 53.050 -1.024 0.000 0.940 225 N CB 0.935 38.502 38.487 -1.534 0.000 1.180 225 N HN 0.305 nan 8.380 nan 0.000 0.505 226 V N 2.838 122.531 119.914 -0.368 0.000 2.546 226 V HA -0.198 3.930 4.120 0.015 0.000 0.254 226 V C 1.690 177.652 176.094 -0.219 0.000 1.076 226 V CA 2.177 64.353 62.300 -0.207 0.000 1.087 226 V CB -0.879 30.827 31.823 -0.195 0.000 0.674 226 V HN 0.780 nan 8.190 nan 0.000 0.470 227 A N -0.788 121.853 122.820 -0.298 0.000 2.577 227 A HA 0.649 4.978 4.320 0.015 0.000 0.280 227 A C 1.976 179.433 177.584 -0.211 0.000 1.331 227 A CA 0.605 52.506 52.037 -0.227 0.000 0.935 227 A CB -0.242 18.682 19.000 -0.127 0.000 1.082 227 A HN 0.425 nan 8.150 nan 0.000 0.525 228 A N 0.738 123.411 122.820 -0.246 0.000 1.940 228 A HA -0.206 4.122 4.320 0.015 0.000 0.219 228 A C 1.694 179.208 177.584 -0.116 0.000 1.176 228 A CA 1.975 53.898 52.037 -0.191 0.000 0.631 228 A CB -0.361 18.533 19.000 -0.177 0.000 0.814 228 A HN 0.525 nan 8.150 nan 0.000 0.446 229 N N -1.010 117.607 118.700 -0.140 0.000 2.276 229 N HA 0.138 4.887 4.740 0.015 0.000 0.212 229 N C -0.303 175.132 175.510 -0.124 0.000 1.127 229 N CA -0.274 52.701 53.050 -0.126 0.000 0.834 229 N CB -0.201 38.145 38.487 -0.235 0.000 1.014 229 N HN 0.326 nan 8.380 nan 0.000 0.491 230 L N 1.622 122.752 121.223 -0.155 0.000 2.283 230 L HA 0.368 4.717 4.340 0.015 0.000 0.287 230 L C 0.317 177.111 176.870 -0.126 0.000 1.073 230 L CA -0.499 54.213 54.840 -0.214 0.000 0.822 230 L CB 0.080 41.899 42.059 -0.400 0.000 1.186 230 L HN 0.158 nan 8.230 nan 0.000 0.436 231 S N 4.163 119.822 115.700 -0.068 0.000 2.584 231 S HA 0.064 4.543 4.470 0.015 0.000 0.270 231 S C 1.169 175.749 174.600 -0.033 0.000 1.346 231 S CA -0.141 58.049 58.200 -0.017 0.000 1.018 231 S CB 0.638 63.852 63.200 0.022 0.000 0.899 231 S HN 0.808 nan 8.310 nan 0.000 0.542 232 L N 0.990 122.209 121.223 -0.006 0.000 2.042 232 L HA -0.074 4.275 4.340 0.015 0.000 0.210 232 L C 1.698 178.571 176.870 0.006 0.000 1.076 232 L CA 2.087 56.925 54.840 -0.003 0.000 0.749 232 L CB -1.135 40.936 42.059 0.020 0.000 0.893 232 L HN 0.757 nan 8.230 nan 0.000 0.432 233 D N -0.477 119.932 120.400 0.014 0.000 2.117 233 D HA -0.165 4.484 4.640 0.015 0.000 0.198 233 D C 1.955 178.282 176.300 0.045 0.000 0.982 233 D CA 1.609 55.621 54.000 0.021 0.000 0.828 233 D CB -0.321 40.485 40.800 0.010 0.000 0.967 233 D HN 0.567 nan 8.370 nan 0.000 0.464 234 N N 0.024 118.753 118.700 0.049 0.000 2.244 234 N HA -0.093 4.655 4.740 0.015 0.000 0.183 234 N C 1.810 177.428 175.510 0.179 0.000 1.016 234 N CA 0.115 53.230 53.050 0.108 0.000 0.866 234 N CB 0.058 38.598 38.487 0.088 0.000 0.980 234 N HN 0.025 nan 8.380 nan 0.000 0.430 235 L N 1.027 122.284 121.223 0.056 0.000 2.083 235 L HA -0.002 4.347 4.340 0.015 0.000 0.209 235 L C 2.069 179.050 176.870 0.184 0.000 1.083 235 L CA 1.390 56.259 54.840 0.048 0.000 0.752 235 L CB -0.575 41.350 42.059 -0.224 0.000 0.899 235 L HN 0.031 nan 8.230 nan 0.000 0.433 236 A N -0.252 122.638 122.820 0.116 0.000 1.930 236 A HA -0.140 4.189 4.320 0.015 0.000 0.217 236 A C 2.405 180.076 177.584 0.145 0.000 1.175 236 A CA 1.452 53.559 52.037 0.117 0.000 0.627 236 A CB -0.488 18.550 19.000 0.063 0.000 0.815 236 A HN 0.523 nan 8.150 nan 0.000 0.443 237 R N -1.854 118.736 120.500 0.151 0.000 2.075 237 R HA -0.102 4.247 4.340 0.015 0.000 0.232 237 R C 2.024 178.439 176.300 0.193 0.000 1.126 237 R CA 1.562 57.749 56.100 0.147 0.000 0.963 237 R CB -0.558 29.810 30.300 0.114 0.000 0.858 237 R HN 0.585 nan 8.270 nan 0.000 0.435 238 F N 1.495 121.517 119.950 0.120 0.000 2.102 238 F HA -0.197 4.338 4.527 0.014 0.000 0.298 238 F C 2.069 177.900 175.800 0.051 0.000 1.105 238 F CA 1.231 59.279 58.000 0.080 0.000 1.239 238 F CB -0.349 38.755 39.000 0.174 0.000 0.991 238 F HN -0.289 nan 8.300 nan 0.000 0.474 239 V N 0.325 120.246 119.914 0.012 0.000 2.332 239 V HA -0.346 3.783 4.120 0.015 0.000 0.248 239 V C 2.610 178.619 176.094 -0.142 0.000 1.055 239 V CA 2.397 64.609 62.300 -0.146 0.000 1.038 239 V CB -1.041 30.822 31.823 0.066 0.000 0.651 239 V HN 0.527 nan 8.190 nan 0.000 0.450 240 H N -0.555 118.465 119.070 -0.084 0.000 2.423 240 H HA -0.038 4.527 4.556 0.015 0.000 0.297 240 H C 2.272 177.574 175.328 -0.044 0.000 1.075 240 H CA 1.459 57.477 56.048 -0.050 0.000 1.342 240 H CB 0.148 29.905 29.762 -0.009 0.000 1.395 240 H HN 0.340 nan 8.280 nan 0.000 0.530 241 L N -0.296 120.910 121.223 -0.029 0.000 2.093 241 L HA -0.206 4.143 4.340 0.015 0.000 0.208 241 L C 2.930 179.793 176.870 -0.012 0.000 1.085 241 L CA 0.922 55.780 54.840 0.029 0.000 0.755 241 L CB -0.248 41.795 42.059 -0.027 0.000 0.904 241 L HN 0.357 nan 8.230 nan 0.000 0.435 242 C N -0.645 118.486 119.300 -0.282 0.000 2.435 242 C HA -0.103 4.366 4.460 0.015 0.000 0.279 242 C C 2.856 177.698 174.990 -0.247 0.000 1.321 242 C CA 0.457 59.259 59.018 -0.360 0.000 1.752 242 C CB -0.955 26.377 27.740 -0.681 0.000 1.959 242 C HN 0.436 nan 8.230 nan 0.000 0.500 243 R N 0.839 121.187 120.500 -0.252 0.000 2.066 243 R HA -0.097 4.252 4.340 0.015 0.000 0.232 243 R C 2.158 178.346 176.300 -0.187 0.000 1.131 243 R CA 1.298 57.262 56.100 -0.226 0.000 0.955 243 R CB -0.299 29.849 30.300 -0.254 0.000 0.851 243 R HN 0.640 nan 8.270 nan 0.000 0.432 244 E N 0.016 120.109 120.200 -0.179 0.000 2.077 244 E HA -0.218 4.141 4.350 0.015 0.000 0.193 244 E C 1.739 178.322 176.600 -0.028 0.000 0.989 244 E CA 1.175 57.554 56.400 -0.035 0.000 0.800 244 E CB -0.185 29.594 29.700 0.131 0.000 0.746 244 E HN 0.203 nan 8.360 nan 0.000 0.452 245 F N 1.187 120.947 119.950 -0.317 0.000 2.134 245 F HA -0.205 4.330 4.527 0.014 0.000 0.299 245 F C 2.188 177.751 175.800 -0.395 0.000 1.097 245 F CA 1.305 58.869 58.000 -0.725 0.000 1.264 245 F CB 0.022 38.541 39.000 -0.801 0.000 1.001 245 F HN -0.043 nan 8.300 nan 0.000 0.479 246 M N -0.226 119.231 119.600 -0.238 0.000 2.319 246 M HA -0.147 4.342 4.480 0.015 0.000 0.265 246 M C 2.094 178.256 176.300 -0.230 0.000 1.068 246 M CA 1.283 56.440 55.300 -0.239 0.000 1.118 246 M CB -1.204 31.297 32.600 -0.164 0.000 1.395 246 M HN 0.340 nan 8.290 nan 0.000 0.435 247 E N 0.060 120.144 120.200 -0.193 0.000 2.170 247 E HA 0.080 4.439 4.350 0.015 0.000 0.191 247 E C -0.067 176.450 176.600 -0.138 0.000 0.981 247 E CA 0.577 56.895 56.400 -0.137 0.000 0.830 247 E CB 0.415 30.057 29.700 -0.097 0.000 0.775 247 E HN 0.314 nan 8.360 nan 0.000 0.470 248 A N 1.624 124.336 122.820 -0.180 0.000 3.124 248 A HA 0.357 4.686 4.320 0.015 0.000 0.295 248 A C -2.755 174.676 177.584 -0.254 0.000 1.199 248 A CA -1.148 50.803 52.037 -0.143 0.000 0.845 248 A CB 0.482 19.469 19.000 -0.021 0.000 1.381 248 A HN -0.015 nan 8.150 nan 0.000 0.537 249 P HA 0.244 nan 4.420 nan 0.000 0.267 249 P C 0.089 177.231 177.300 -0.264 0.000 1.195 249 P CA 0.704 63.319 63.100 -0.810 0.000 0.773 249 P CB 0.620 31.959 31.700 -0.601 0.000 0.837 250 S N 0.670 116.349 115.700 -0.036 0.000 2.639 250 S HA 0.117 4.596 4.470 0.015 0.000 0.319 250 S C 0.156 175.150 174.600 0.657 0.000 0.991 250 S CA -0.725 57.677 58.200 0.337 0.000 0.858 250 S CB -0.258 63.193 63.200 0.419 0.000 1.068 250 S HN 0.447 nan 8.310 nan 0.000 0.458 251 L N 3.063 124.581 121.223 0.491 0.000 2.711 251 L HA 0.428 4.777 4.340 0.015 0.000 0.242 251 L C 1.551 178.743 176.870 0.537 0.000 1.153 251 L CA 1.038 56.244 54.840 0.609 0.000 0.898 251 L CB -0.797 41.431 42.059 0.281 0.000 1.044 251 L HN 0.678 nan 8.230 nan 0.000 0.437 252 G N -0.147 108.923 108.800 0.451 0.000 2.572 252 G HA2 -0.124 3.845 3.960 0.015 0.000 0.216 252 G HA3 -0.124 3.845 3.960 0.015 0.000 0.216 252 G C 1.003 176.006 174.900 0.173 0.000 1.133 252 G CA 0.094 45.341 45.100 0.245 0.000 0.791 252 G HN 0.411 nan 8.290 nan 0.000 0.538 253 F N -0.254 119.821 119.950 0.208 0.000 2.558 253 F HA 0.248 4.783 4.527 0.014 0.000 0.298 253 F C 1.507 177.169 175.800 -0.230 0.000 1.119 253 F CA 0.353 58.343 58.000 -0.017 0.000 1.451 253 F CB -0.010 39.059 39.000 0.116 0.000 1.091 253 F HN 0.096 nan 8.300 nan 0.000 0.563 254 F N -0.315 119.808 119.950 0.289 0.000 2.695 254 F HA 0.203 4.740 4.527 0.016 0.000 0.303 254 F C 0.596 176.441 175.800 0.075 0.000 1.091 254 F CA -0.217 57.873 58.000 0.150 0.000 1.300 254 F CB -0.289 38.772 39.000 0.102 0.000 1.071 254 F HN -0.369 nan 8.300 nan 0.000 0.578 255 K N 1.702 122.230 120.400 0.214 0.000 2.211 255 K HA 0.322 4.650 4.320 0.015 0.000 0.275 255 K C -2.541 174.102 176.600 0.072 0.000 1.024 255 K CA -1.907 54.461 56.287 0.135 0.000 0.887 255 K CB 0.833 33.411 32.500 0.131 0.000 1.084 255 K HN -0.222 nan 8.250 nan 0.000 0.463 256 P HA -0.086 nan 4.420 nan 0.000 0.264 256 P C -0.658 176.669 177.300 0.046 0.000 1.183 256 P CA 0.159 63.279 63.100 0.034 0.000 0.763 256 P CB 0.416 32.141 31.700 0.041 0.000 0.807 257 K N 2.742 123.143 120.400 0.001 0.000 2.440 257 K HA 0.008 4.337 4.320 0.015 0.000 0.270 257 K C 0.419 177.072 176.600 0.089 0.000 0.980 257 K CA 0.307 56.584 56.287 -0.016 0.000 0.953 257 K CB -0.251 32.174 32.500 -0.125 0.000 0.925 257 K HN 0.612 nan 8.250 nan 0.000 0.497 258 H N 2.205 121.255 119.070 -0.032 0.000 3.140 258 H HA -0.071 4.494 4.556 0.015 0.000 0.316 258 H C -1.267 174.048 175.328 -0.022 0.000 0.986 258 H CA -1.120 54.913 56.048 -0.024 0.000 1.397 258 H CB -0.024 29.722 29.762 -0.027 0.000 1.377 258 H HN 0.382 nan 8.280 nan 0.000 0.585 259 P HA -0.150 nan 4.420 nan 0.000 0.217 259 P C -0.274 177.050 177.300 0.040 0.000 1.148 259 P CA 0.641 63.772 63.100 0.052 0.000 0.828 259 P CB 0.238 31.959 31.700 0.036 0.000 0.783 260 L N -0.671 120.586 121.223 0.058 0.000 2.768 260 L HA -0.164 4.185 4.340 0.015 0.000 0.566 260 L C 0.448 177.323 176.870 0.010 0.000 1.001 260 L CA 0.648 55.509 54.840 0.035 0.000 1.287 260 L CB -1.075 40.992 42.059 0.014 0.000 1.674 260 L HN 0.162 nan 8.230 nan 0.000 0.827 261 E N 5.188 125.391 120.200 0.004 0.000 2.511 261 E HA 0.240 4.599 4.350 0.015 0.000 0.209 261 E C 1.045 177.635 176.600 -0.016 0.000 0.986 261 E CA 0.015 56.412 56.400 -0.005 0.000 0.974 261 E CB 0.452 30.150 29.700 -0.003 0.000 1.030 261 E HN 0.722 nan 8.360 nan 0.000 0.490 262 I N 2.997 123.555 120.570 -0.020 0.000 2.907 262 I HA -0.239 3.940 4.170 0.015 0.000 0.201 262 I C -0.049 176.041 176.117 -0.044 0.000 0.920 262 I CA 0.641 61.920 61.300 -0.035 0.000 2.606 262 I CB 0.596 38.568 38.000 -0.047 0.000 0.713 262 I HN -0.035 nan 8.210 nan 0.000 0.360 263 E N 9.809 129.982 120.200 -0.045 0.000 2.390 263 E HA 0.143 4.502 4.350 0.015 0.000 0.261 263 E C -1.528 175.024 176.600 -0.080 0.000 1.076 263 E CA -1.772 54.600 56.400 -0.046 0.000 0.905 263 E CB 0.238 29.918 29.700 -0.033 0.000 0.984 263 E HN 0.503 nan 8.360 nan 0.000 0.427 264 P HA -0.155 nan 4.420 nan 0.000 0.218 264 P C 1.000 178.208 177.300 -0.153 0.000 1.149 264 P CA 1.057 64.092 63.100 -0.109 0.000 0.817 264 P CB 0.545 32.250 31.700 0.008 0.000 0.785 265 E N 0.576 120.733 120.200 -0.071 0.000 2.204 265 E HA -0.171 4.188 4.350 0.015 0.000 0.194 265 E C 2.346 178.889 176.600 -0.095 0.000 0.989 265 E CA 0.945 57.314 56.400 -0.051 0.000 0.824 265 E CB -0.590 29.100 29.700 -0.015 0.000 0.756 265 E HN 0.093 nan 8.360 nan 0.000 0.477 266 R N -0.620 119.811 120.500 -0.114 0.000 2.093 266 R HA -0.027 4.321 4.340 0.015 0.000 0.224 266 R C 2.173 178.365 176.300 -0.179 0.000 1.101 266 R CA 0.898 56.930 56.100 -0.113 0.000 0.979 266 R CB -0.295 29.954 30.300 -0.086 0.000 0.877 266 R HN 0.275 nan 8.270 nan 0.000 0.441 267 L N 1.441 122.490 121.223 -0.290 0.000 2.083 267 L HA -0.124 4.225 4.340 0.015 0.000 0.209 267 L C 2.489 179.037 176.870 -0.537 0.000 1.083 267 L CA 1.736 56.321 54.840 -0.425 0.000 0.752 267 L CB -0.497 41.203 42.059 -0.598 0.000 0.899 267 L HN 0.144 nan 8.230 nan 0.000 0.433 268 R N -0.380 119.750 120.500 -0.618 0.000 2.091 268 R HA -0.210 4.138 4.340 0.015 0.000 0.238 268 R C 2.286 178.552 176.300 -0.056 0.000 1.136 268 R CA 1.860 57.797 56.100 -0.273 0.000 0.959 268 R CB -0.132 30.181 30.300 0.023 0.000 0.856 268 R HN 0.376 nan 8.270 nan 0.000 0.437 269 K N 0.191 120.547 120.400 -0.073 0.000 2.026 269 K HA -0.113 4.215 4.320 0.015 0.000 0.208 269 K C 2.168 178.754 176.600 -0.024 0.000 1.048 269 K CA 1.756 58.027 56.287 -0.026 0.000 0.929 269 K CB -0.183 32.298 32.500 -0.031 0.000 0.713 269 K HN 0.216 nan 8.250 nan 0.000 0.439 270 I N 0.755 121.291 120.570 -0.057 0.000 2.099 270 I HA -0.321 3.858 4.170 0.015 0.000 0.239 270 I C 2.255 178.369 176.117 -0.005 0.000 1.066 270 I CA 1.257 62.534 61.300 -0.038 0.000 1.324 270 I CB -0.520 37.442 38.000 -0.064 0.000 1.037 270 I HN -0.052 nan 8.210 nan 0.000 0.401 271 V N 0.956 120.871 119.914 0.002 0.000 2.282 271 V HA -0.356 3.772 4.120 0.015 0.000 0.249 271 V C 2.560 178.705 176.094 0.085 0.000 1.057 271 V CA 2.399 64.746 62.300 0.079 0.000 1.032 271 V CB -0.846 31.097 31.823 0.199 0.000 0.645 271 V HN 0.558 nan 8.190 nan 0.000 0.447 272 E N 0.162 120.408 120.200 0.077 0.000 2.085 272 E HA -0.287 4.072 4.350 0.015 0.000 0.194 272 E C 2.139 178.768 176.600 0.048 0.000 0.994 272 E CA 1.865 58.306 56.400 0.069 0.000 0.801 272 E CB -0.113 29.623 29.700 0.060 0.000 0.743 272 E HN 0.757 nan 8.360 nan 0.000 0.453 273 E N -0.028 120.192 120.200 0.034 0.000 2.106 273 E HA -0.138 4.221 4.350 0.015 0.000 0.192 273 E C 2.277 178.896 176.600 0.031 0.000 0.984 273 E CA 0.719 57.135 56.400 0.026 0.000 0.806 273 E CB -0.033 29.675 29.700 0.014 0.000 0.750 273 E HN 0.261 nan 8.360 nan 0.000 0.458 274 R N -0.163 120.359 120.500 0.037 0.000 2.189 274 R HA -0.002 4.347 4.340 0.015 0.000 0.218 274 R C 1.491 177.822 176.300 0.053 0.000 1.074 274 R CA 0.629 56.754 56.100 0.043 0.000 0.991 274 R CB -0.114 30.215 30.300 0.047 0.000 0.883 274 R HN 0.234 nan 8.270 nan 0.000 0.457 275 G N 1.948 110.783 108.800 0.060 0.000 2.233 275 G HA2 -0.328 3.641 3.960 0.015 0.000 0.270 275 G HA3 -0.328 3.641 3.960 0.015 0.000 0.270 275 G C 0.306 175.251 174.900 0.076 0.000 1.011 275 G CA 0.915 46.054 45.100 0.064 0.000 0.762 275 G HN 0.505 nan 8.290 nan 0.000 0.511 276 T N -2.613 111.994 114.554 0.088 0.000 2.912 276 T HA 0.776 5.135 4.350 0.015 0.000 0.280 276 T C 0.355 175.132 174.700 0.128 0.000 0.989 276 T CA 0.058 62.220 62.100 0.104 0.000 0.995 276 T CB 2.231 71.160 68.868 0.102 0.000 1.077 276 T HN 1.590 nan 8.240 nan 0.000 0.531 277 A N 1.228 124.140 122.820 0.153 0.000 2.279 277 A HA 0.604 4.933 4.320 0.015 0.000 0.306 277 A C -0.353 177.392 177.584 0.269 0.000 1.300 277 A CA -0.721 51.439 52.037 0.206 0.000 0.925 277 A CB -0.155 18.972 19.000 0.212 0.000 1.152 277 A HN 0.752 nan 8.150 nan 0.000 0.544 278 V N 4.928 124.994 119.914 0.253 0.000 2.326 278 V HA 0.555 4.683 4.120 0.015 0.000 0.281 278 V C -0.522 175.727 176.094 0.258 0.000 1.015 278 V CA -0.203 62.218 62.300 0.200 0.000 0.823 278 V CB -0.339 31.597 31.823 0.188 0.000 1.009 278 V HN 0.797 nan 8.190 nan 0.000 0.436 279 F N 2.582 122.608 119.950 0.126 0.000 2.691 279 F HA 1.051 5.586 4.527 0.014 0.000 0.334 279 F C -0.193 175.728 175.800 0.202 0.000 1.107 279 F CA -1.278 56.795 58.000 0.121 0.000 0.991 279 F CB 1.845 40.902 39.000 0.096 0.000 1.400 279 F HN 0.492 nan 8.300 nan 0.000 0.503 280 A N 0.535 123.583 122.820 0.381 0.000 2.572 280 A HA 0.710 5.039 4.320 0.015 0.000 0.295 280 A C -1.944 175.890 177.584 0.416 0.000 1.072 280 A CA -0.838 51.382 52.037 0.305 0.000 0.691 280 A CB 1.591 20.725 19.000 0.223 0.000 1.291 280 A HN 0.779 nan 8.150 nan 0.000 0.404 281 V N 2.088 122.253 119.914 0.419 0.000 2.370 281 V HA 0.466 4.595 4.120 0.015 0.000 0.279 281 V C 0.204 176.491 176.094 0.322 0.000 1.029 281 V CA -0.366 62.173 62.300 0.398 0.000 0.870 281 V CB 1.271 33.328 31.823 0.389 0.000 0.984 281 V HN 0.851 nan 8.190 nan 0.000 0.451 282 K N 5.768 126.297 120.400 0.215 0.000 2.292 282 K HA 0.741 5.069 4.320 0.015 0.000 0.257 282 K C -1.293 175.332 176.600 0.043 0.000 0.940 282 K CA -0.461 55.776 56.287 -0.083 0.000 0.811 282 K CB 1.467 33.841 32.500 -0.209 0.000 1.120 282 K HN 0.593 nan 8.250 nan 0.000 0.428 283 F N -0.537 119.359 119.950 -0.091 0.000 2.685 283 F HA 0.533 5.069 4.527 0.015 0.000 0.315 283 F C -0.769 175.202 175.800 0.284 0.000 1.126 283 F CA -1.499 56.523 58.000 0.037 0.000 0.950 283 F CB 0.825 39.812 39.000 -0.022 0.000 1.360 283 F HN 0.237 nan 8.300 nan 0.000 0.469 284 R N 1.526 122.328 120.500 0.504 0.000 2.491 284 R HA 0.205 4.554 4.340 0.015 0.000 0.283 284 R C -0.363 175.983 176.300 0.077 0.000 1.072 284 R CA -0.699 55.518 56.100 0.195 0.000 1.048 284 R CB 0.945 31.337 30.300 0.153 0.000 0.983 284 R HN 0.688 nan 8.270 nan 0.000 0.450 285 K N 4.583 124.920 120.400 -0.105 0.000 2.379 285 K HA 0.135 4.464 4.320 0.015 0.000 0.284 285 K C -2.170 174.421 176.600 -0.016 0.000 1.044 285 K CA -1.354 54.889 56.287 -0.074 0.000 0.974 285 K CB 0.572 33.000 32.500 -0.119 0.000 0.962 285 K HN 0.200 nan 8.250 nan 0.000 0.474 286 P HA 0.007 nan 4.420 nan 0.000 0.271 286 P C -1.069 176.225 177.300 -0.009 0.000 1.216 286 P CA -0.196 62.917 63.100 0.022 0.000 0.776 286 P CB 0.587 32.310 31.700 0.038 0.000 0.881 287 D N 3.397 123.787 120.400 -0.018 0.000 2.671 287 D HA 0.134 4.783 4.640 0.015 0.000 0.228 287 D C -0.135 176.151 176.300 -0.022 0.000 1.102 287 D CA -0.014 53.971 54.000 -0.025 0.000 1.044 287 D CB -1.072 39.708 40.800 -0.033 0.000 1.113 287 D HN 0.255 nan 8.370 nan 0.000 0.480 288 I N -2.053 118.510 120.570 -0.012 0.000 3.042 288 I HA 0.531 4.709 4.170 0.015 0.000 0.310 288 I C -0.312 175.814 176.117 0.016 0.000 1.117 288 I CA -1.392 59.903 61.300 -0.008 0.000 1.003 288 I CB 1.538 39.535 38.000 -0.005 0.000 1.228 288 I HN -0.323 nan 8.210 nan 0.000 0.443 289 V N 2.970 122.898 119.914 0.024 0.000 2.872 289 V HA -0.041 4.088 4.120 0.015 0.000 0.307 289 V C 0.963 177.135 176.094 0.129 0.000 1.072 289 V CA 0.568 62.907 62.300 0.066 0.000 1.148 289 V CB 0.605 32.464 31.823 0.061 0.000 0.954 289 V HN 0.859 nan 8.190 nan 0.000 0.490 290 D N 1.712 122.224 120.400 0.187 0.000 2.133 290 D HA -0.180 4.469 4.640 0.015 0.000 0.192 290 D C 1.692 178.210 176.300 0.363 0.000 1.001 290 D CA 1.893 56.095 54.000 0.337 0.000 0.844 290 D CB -0.097 40.867 40.800 0.272 0.000 0.944 290 D HN 0.713 nan 8.370 nan 0.000 0.447 291 D N -0.203 120.351 120.400 0.258 0.000 2.309 291 D HA -0.094 4.555 4.640 0.015 0.000 0.212 291 D C 1.299 177.742 176.300 0.238 0.000 0.968 291 D CA 0.553 54.729 54.000 0.294 0.000 0.882 291 D CB 0.042 40.995 40.800 0.256 0.000 0.918 291 D HN 0.245 nan 8.370 nan 0.000 0.503 292 N N 0.276 119.067 118.700 0.152 0.000 2.454 292 N HA -0.012 4.737 4.740 0.015 0.000 0.177 292 N C 1.817 177.341 175.510 0.023 0.000 1.049 292 N CA -0.045 53.045 53.050 0.068 0.000 0.887 292 N CB 0.078 38.591 38.487 0.044 0.000 1.095 292 N HN 0.126 nan 8.380 nan 0.000 0.446 293 L N 0.665 121.915 121.223 0.045 0.000 1.973 293 L HA -0.061 4.287 4.340 0.015 0.000 0.208 293 L C 1.793 178.559 176.870 -0.172 0.000 1.073 293 L CA 1.692 56.491 54.840 -0.069 0.000 0.746 293 L CB -1.070 40.918 42.059 -0.118 0.000 0.891 293 L HN 0.033 nan 8.230 nan 0.000 0.433 294 Y N 0.023 120.293 120.300 -0.050 0.000 2.139 294 Y HA -0.197 4.362 4.550 0.014 0.000 0.282 294 Y C -0.331 175.432 175.900 -0.228 0.000 1.179 294 Y CA 2.147 60.175 58.100 -0.119 0.000 1.161 294 Y CB -2.210 36.291 38.460 0.068 0.000 0.970 294 Y HN 0.323 nan 8.280 nan 0.000 0.511 295 P HA -0.135 nan 4.420 nan 0.000 0.223 295 P C 1.092 178.271 177.300 -0.201 0.000 1.151 295 P CA 1.626 64.579 63.100 -0.245 0.000 0.787 295 P CB 0.010 31.444 31.700 -0.443 0.000 0.788 296 Q N -1.050 118.638 119.800 -0.186 0.000 2.163 296 Q HA 0.025 4.374 4.340 0.015 0.000 0.198 296 Q C 2.032 177.910 176.000 -0.204 0.000 0.954 296 Q CA 0.878 56.584 55.803 -0.161 0.000 0.851 296 Q CB -0.456 28.211 28.738 -0.119 0.000 0.928 296 Q HN 0.273 nan 8.270 nan 0.000 0.459 297 L N 0.596 121.611 121.223 -0.346 0.000 2.141 297 L HA -0.177 4.172 4.340 0.015 0.000 0.209 297 L C 1.983 178.504 176.870 -0.581 0.000 1.094 297 L CA 1.092 55.625 54.840 -0.512 0.000 0.763 297 L CB -0.275 41.225 42.059 -0.932 0.000 0.908 297 L HN 0.271 nan 8.230 nan 0.000 0.437 298 E N -0.421 119.479 120.200 -0.500 0.000 2.072 298 E HA -0.185 4.174 4.350 0.015 0.000 0.190 298 E C 2.332 178.910 176.600 -0.037 0.000 0.982 298 E CA 0.495 56.797 56.400 -0.163 0.000 0.803 298 E CB 0.012 29.693 29.700 -0.032 0.000 0.755 298 E HN 0.248 nan 8.360 nan 0.000 0.453 299 R N 0.882 121.341 120.500 -0.069 0.000 2.062 299 R HA -0.079 4.270 4.340 0.015 0.000 0.231 299 R C 2.210 178.524 176.300 0.023 0.000 1.136 299 R CA 1.380 57.468 56.100 -0.019 0.000 0.948 299 R CB -0.374 29.895 30.300 -0.052 0.000 0.845 299 R HN 0.144 nan 8.270 nan 0.000 0.430 300 A N 0.230 123.047 122.820 -0.006 0.000 1.883 300 A HA -0.202 4.127 4.320 0.015 0.000 0.217 300 A C 2.304 179.986 177.584 0.164 0.000 1.186 300 A CA 2.219 54.281 52.037 0.040 0.000 0.624 300 A CB -0.946 18.041 19.000 -0.023 0.000 0.822 300 A HN 0.514 nan 8.150 nan 0.000 0.444 301 S N -0.726 115.079 115.700 0.176 0.000 2.370 301 S HA -0.242 4.237 4.470 0.015 0.000 0.226 301 S C 2.251 177.076 174.600 0.376 0.000 1.033 301 S CA 1.749 60.145 58.200 0.326 0.000 1.011 301 S CB -0.400 62.947 63.200 0.246 0.000 0.852 301 S HN 0.625 nan 8.310 nan 0.000 0.457 302 R N 0.311 120.948 120.500 0.227 0.000 2.073 302 R HA 0.031 4.380 4.340 0.015 0.000 0.229 302 R C 2.202 178.641 176.300 0.232 0.000 1.120 302 R CA 1.090 57.315 56.100 0.209 0.000 0.967 302 R CB -0.216 30.153 30.300 0.116 0.000 0.862 302 R HN 0.213 nan 8.270 nan 0.000 0.436 303 K N 0.643 121.152 120.400 0.182 0.000 2.209 303 K HA -0.086 4.243 4.320 0.015 0.000 0.204 303 K C 1.969 178.627 176.600 0.097 0.000 1.048 303 K CA 1.025 57.410 56.287 0.163 0.000 0.940 303 K CB -0.052 32.558 32.500 0.184 0.000 0.729 303 K HN 0.349 nan 8.250 nan 0.000 0.451 304 I N -0.538 120.112 120.570 0.133 0.000 2.584 304 I HA -0.186 3.993 4.170 0.015 0.000 0.255 304 I C 2.075 178.151 176.117 -0.068 0.000 1.145 304 I CA 0.397 61.655 61.300 -0.070 0.000 1.462 304 I CB -0.144 37.843 38.000 -0.022 0.000 1.102 304 I HN -0.039 nan 8.210 nan 0.000 0.433 305 F N 2.164 122.120 119.950 0.011 0.000 2.146 305 F HA -0.192 4.342 4.527 0.011 0.000 0.298 305 F C 2.378 178.176 175.800 -0.002 0.000 1.096 305 F CA 1.686 59.716 58.000 0.049 0.000 1.275 305 F CB -0.064 39.050 39.000 0.189 0.000 1.008 305 F HN 0.031 nan 8.300 nan 0.000 0.480 306 E N -0.596 119.708 120.200 0.174 0.000 2.106 306 E HA -0.231 4.128 4.350 0.015 0.000 0.192 306 E C 2.067 178.615 176.600 -0.085 0.000 0.984 306 E CA 1.325 57.760 56.400 0.059 0.000 0.806 306 E CB -0.569 29.195 29.700 0.108 0.000 0.750 306 E HN 0.539 nan 8.360 nan 0.000 0.458 307 F N 1.765 121.528 119.950 -0.311 0.000 2.146 307 F HA -0.121 4.416 4.527 0.016 0.000 0.298 307 F C 1.908 177.543 175.800 -0.275 0.000 1.096 307 F CA 1.161 58.907 58.000 -0.423 0.000 1.275 307 F CB -0.165 38.272 39.000 -0.939 0.000 1.008 307 F HN -0.122 nan 8.300 nan 0.000 0.480 308 L N 0.578 121.573 121.223 -0.380 0.000 2.191 308 L HA -0.190 4.159 4.340 0.015 0.000 0.212 308 L C 2.503 179.181 176.870 -0.320 0.000 1.103 308 L CA 1.805 56.446 54.840 -0.332 0.000 0.769 308 L CB -0.821 41.073 42.059 -0.275 0.000 0.908 308 L HN 0.396 nan 8.230 nan 0.000 0.438 309 E N 0.872 120.849 120.200 -0.372 0.000 2.086 309 E HA -0.198 4.161 4.350 0.015 0.000 0.190 309 E C 2.067 178.517 176.600 -0.250 0.000 0.975 309 E CA 0.520 56.742 56.400 -0.297 0.000 0.813 309 E CB -0.275 29.265 29.700 -0.266 0.000 0.768 309 E HN 0.539 nan 8.360 nan 0.000 0.457 310 R N 0.735 121.085 120.500 -0.250 0.000 2.280 310 R HA 0.021 4.370 4.340 0.015 0.000 0.207 310 R C 1.335 177.452 176.300 -0.306 0.000 1.043 310 R CA 1.089 57.060 56.100 -0.215 0.000 1.006 310 R CB -0.004 30.208 30.300 -0.147 0.000 0.885 310 R HN 0.005 nan 8.270 nan 0.000 0.467 311 E N 1.257 121.192 120.200 -0.441 0.000 2.479 311 E HA 0.045 4.404 4.350 0.015 0.000 0.193 311 E C -0.565 175.638 176.600 -0.661 0.000 1.049 311 E CA 0.015 56.094 56.400 -0.535 0.000 0.870 311 E CB -0.191 29.104 29.700 -0.675 0.000 0.944 311 E HN 0.514 nan 8.360 nan 0.000 0.492 312 N N -1.352 117.064 118.700 -0.473 0.000 2.776 312 N HA -0.218 4.531 4.740 0.015 0.000 0.250 312 N C -0.218 175.025 175.510 -0.444 0.000 1.112 312 N CA 0.445 53.245 53.050 -0.416 0.000 0.733 312 N CB -1.350 36.900 38.487 -0.395 0.000 1.097 312 N HN 0.099 nan 8.380 nan 0.000 0.558 313 F N 0.438 120.289 119.950 -0.166 0.000 2.797 313 F HA 0.324 4.861 4.527 0.016 0.000 0.302 313 F C 1.105 176.849 175.800 -0.094 0.000 1.130 313 F CA 0.285 58.219 58.000 -0.111 0.000 1.387 313 F CB 0.015 38.943 39.000 -0.119 0.000 1.107 313 F HN 0.082 nan 8.300 nan 0.000 0.577 314 M N 0.135 119.729 119.600 -0.010 0.000 2.573 314 M HA -0.181 4.308 4.480 0.015 0.000 0.184 314 M C -2.534 173.753 176.300 -0.022 0.000 0.953 314 M CA -0.313 54.971 55.300 -0.027 0.000 0.592 314 M CB -1.663 30.942 32.600 0.010 0.000 1.151 314 M HN -0.168 nan 8.290 nan 0.000 0.850 315 P HA 0.111 nan 4.420 nan 0.000 0.266 315 P C 0.269 177.599 177.300 0.049 0.000 1.195 315 P CA 0.199 63.185 63.100 -0.190 0.000 0.768 315 P CB 0.716 31.862 31.700 -0.924 0.000 0.838 316 L N 2.278 123.626 121.223 0.209 0.000 2.265 316 L HA 0.235 4.584 4.340 0.015 0.000 0.195 316 L C 1.171 178.251 176.870 0.351 0.000 1.083 316 L CA 1.006 55.989 54.840 0.237 0.000 0.798 316 L CB -0.068 42.078 42.059 0.146 0.000 0.989 316 L HN 0.337 nan 8.230 nan 0.000 0.472 317 R N -1.304 119.403 120.500 0.345 0.000 2.734 317 R HA 0.456 4.805 4.340 0.015 0.000 0.271 317 R C -1.307 175.110 176.300 0.194 0.000 1.021 317 R CA -0.436 55.784 56.100 0.201 0.000 0.893 317 R CB 2.230 32.556 30.300 0.042 0.000 1.244 317 R HN 0.127 nan 8.270 nan 0.000 0.464 318 S N 0.021 115.715 115.700 -0.010 0.000 2.599 318 S HA 0.954 5.433 4.470 0.015 0.000 0.294 318 S C -0.941 173.540 174.600 -0.200 0.000 1.094 318 S CA -0.618 57.524 58.200 -0.096 0.000 0.931 318 S CB 2.498 65.714 63.200 0.026 0.000 1.093 318 S HN 0.790 nan 8.310 nan 0.000 0.488 319 A N 0.805 123.456 122.820 -0.283 0.000 2.588 319 A HA 0.956 5.285 4.320 0.015 0.000 0.290 319 A C -1.522 175.959 177.584 -0.173 0.000 1.136 319 A CA -0.935 50.928 52.037 -0.290 0.000 0.681 319 A CB 0.969 19.811 19.000 -0.263 0.000 1.282 319 A HN 1.824 nan 8.150 nan 0.000 0.421 320 F N -1.574 118.324 119.950 -0.086 0.000 2.654 320 F HA 0.888 5.423 4.527 0.014 0.000 0.308 320 F C -0.967 174.842 175.800 0.016 0.000 1.108 320 F CA -0.992 56.984 58.000 -0.040 0.000 0.957 320 F CB 1.640 40.629 39.000 -0.017 0.000 1.309 320 F HN 0.576 nan 8.300 nan 0.000 0.446 321 K N 1.826 122.420 120.400 0.322 0.000 2.525 321 K HA 0.800 5.129 4.320 0.015 0.000 0.254 321 K C -2.061 174.697 176.600 0.263 0.000 0.934 321 K CA -0.567 55.867 56.287 0.246 0.000 0.802 321 K CB 2.264 34.809 32.500 0.075 0.000 1.295 321 K HN 1.216 nan 8.250 nan 0.000 0.433 322 A N 2.442 125.386 122.820 0.207 0.000 2.318 322 A HA 0.587 4.916 4.320 0.015 0.000 0.317 322 A C -0.053 177.629 177.584 0.163 0.000 1.159 322 A CA -0.457 51.652 52.037 0.121 0.000 0.799 322 A CB 0.767 19.745 19.000 -0.037 0.000 1.194 322 A HN 0.790 nan 8.150 nan 0.000 0.479 323 S N 1.687 117.498 115.700 0.184 0.000 2.623 323 S HA 0.422 4.901 4.470 0.015 0.000 0.287 323 S C 0.496 175.152 174.600 0.094 0.000 1.123 323 S CA -0.244 58.058 58.200 0.169 0.000 1.016 323 S CB 0.357 63.710 63.200 0.256 0.000 1.233 323 S HN 0.637 nan 8.310 nan 0.000 0.512 324 E N 0.671 120.911 120.200 0.067 0.000 2.400 324 E HA 0.001 4.360 4.350 0.015 0.000 0.195 324 E C 1.694 178.254 176.600 -0.067 0.000 1.012 324 E CA 0.625 57.031 56.400 0.010 0.000 0.875 324 E CB 0.037 29.745 29.700 0.014 0.000 0.859 324 E HN 0.816 nan 8.360 nan 0.000 0.498 325 E N 0.152 120.305 120.200 -0.079 0.000 2.094 325 E HA 0.049 4.408 4.350 0.015 0.000 0.193 325 E C 0.228 176.447 176.600 -0.635 0.000 0.950 325 E CA 0.465 56.648 56.400 -0.361 0.000 0.842 325 E CB 0.105 29.691 29.700 -0.190 0.000 0.816 325 E HN -0.016 nan 8.360 nan 0.000 0.465 326 F N -0.059 119.841 119.950 -0.082 0.000 2.691 326 F HA 0.552 5.088 4.527 0.014 0.000 0.334 326 F C -0.426 175.142 175.800 -0.388 0.000 1.107 326 F CA -1.311 56.523 58.000 -0.277 0.000 0.991 326 F CB 1.504 40.249 39.000 -0.425 0.000 1.400 326 F HN 0.014 nan 8.300 nan 0.000 0.503 327 C N 0.199 119.163 119.300 -0.560 0.000 2.614 327 C HA 0.774 5.243 4.460 0.015 0.000 0.320 327 C C -1.522 172.987 174.990 -0.800 0.000 1.200 327 C CA -1.013 57.617 59.018 -0.646 0.000 1.700 327 C CB 1.246 28.368 27.740 -1.031 0.000 2.275 327 C HN 0.592 nan 8.230 nan 0.000 0.492 328 Y N 1.472 121.645 120.300 -0.212 0.000 2.421 328 Y HA 0.626 5.185 4.550 0.014 0.000 0.339 328 Y C -0.295 175.627 175.900 0.036 0.000 0.996 328 Y CA -0.831 57.233 58.100 -0.060 0.000 1.046 328 Y CB 0.765 39.209 38.460 -0.027 0.000 1.226 328 Y HN 0.350 nan 8.280 nan 0.000 0.445 329 L N 5.157 126.524 121.223 0.239 0.000 2.287 329 L HA 0.591 4.939 4.340 0.015 0.000 0.287 329 L C -0.817 175.905 176.870 -0.247 0.000 1.022 329 L CA -0.636 54.236 54.840 0.053 0.000 0.814 329 L CB 1.057 43.264 42.059 0.247 0.000 1.217 329 L HN 0.496 nan 8.230 nan 0.000 0.420 330 L N 3.608 124.510 121.223 -0.534 0.000 2.325 330 L HA 0.640 4.989 4.340 0.015 0.000 0.278 330 L C -0.836 175.435 176.870 -0.999 0.000 1.023 330 L CA -0.289 54.229 54.840 -0.537 0.000 0.811 330 L CB 1.363 43.268 42.059 -0.256 0.000 1.249 330 L HN 0.330 nan 8.230 nan 0.000 0.431 331 F N 0.125 119.866 119.950 -0.349 0.000 2.626 331 F HA 0.535 5.070 4.527 0.014 0.000 0.311 331 F C -0.361 175.204 175.800 -0.392 0.000 1.088 331 F CA -0.756 56.990 58.000 -0.422 0.000 0.949 331 F CB 2.053 40.591 39.000 -0.769 0.000 1.322 331 F HN 0.363 nan 8.300 nan 0.000 0.461 332 E N 1.438 121.671 120.200 0.056 0.000 2.274 332 E HA 0.634 4.993 4.350 0.015 0.000 0.269 332 E C -1.920 174.764 176.600 0.138 0.000 0.891 332 E CA -0.381 56.070 56.400 0.085 0.000 0.784 332 E CB 1.514 31.264 29.700 0.083 0.000 1.225 332 E HN 0.754 nan 8.360 nan 0.000 0.412 333 C N 2.982 122.379 119.300 0.161 0.000 2.667 333 C HA 0.322 4.791 4.460 0.015 0.000 0.323 333 C C 1.255 176.326 174.990 0.134 0.000 1.214 333 C CA -0.571 58.536 59.018 0.149 0.000 1.721 333 C CB 1.762 29.613 27.740 0.185 0.000 2.275 333 C HN 0.859 nan 8.230 nan 0.000 0.491 334 Q N 0.373 120.241 119.800 0.114 0.000 2.331 334 Q HA 0.127 4.476 4.340 0.015 0.000 0.203 334 Q C -0.088 175.977 176.000 0.108 0.000 0.944 334 Q CA 0.842 56.702 55.803 0.096 0.000 0.892 334 Q CB 0.194 28.975 28.738 0.071 0.000 0.983 334 Q HN 0.556 nan 8.270 nan 0.000 0.482 335 I N 1.264 121.925 120.570 0.150 0.000 2.328 335 I HA 0.127 4.306 4.170 0.015 0.000 0.287 335 I C 0.605 176.844 176.117 0.203 0.000 1.012 335 I CA -0.020 61.391 61.300 0.185 0.000 1.195 335 I CB 1.462 39.604 38.000 0.237 0.000 1.350 335 I HN 0.001 nan 8.210 nan 0.000 0.464 336 K N 3.618 124.102 120.400 0.140 0.000 2.314 336 K HA 0.114 4.443 4.320 0.015 0.000 0.198 336 K C 0.409 177.069 176.600 0.100 0.000 1.045 336 K CA 0.524 56.867 56.287 0.094 0.000 0.988 336 K CB 0.731 33.276 32.500 0.075 0.000 0.783 336 K HN 0.586 nan 8.250 nan 0.000 0.484 337 E N 0.759 121.048 120.200 0.147 0.000 2.343 337 E HA 0.269 4.628 4.350 0.015 0.000 0.286 337 E C -1.815 174.881 176.600 0.160 0.000 0.915 337 E CA -0.372 56.124 56.400 0.160 0.000 0.784 337 E CB 1.424 31.183 29.700 0.098 0.000 1.251 337 E HN 0.010 nan 8.360 nan 0.000 0.407 338 I N 2.613 123.297 120.570 0.191 0.000 2.910 338 I HA 0.445 4.624 4.170 0.015 0.000 0.310 338 I C 0.301 176.467 176.117 0.081 0.000 1.043 338 I CA -0.584 60.773 61.300 0.095 0.000 1.053 338 I CB 1.812 39.809 38.000 -0.005 0.000 1.242 338 I HN 0.778 nan 8.210 nan 0.000 0.452 339 S N 4.191 119.921 115.700 0.050 0.000 2.598 339 S HA 0.092 4.571 4.470 0.015 0.000 0.256 339 S C 0.857 175.506 174.600 0.081 0.000 1.350 339 S CA -0.112 58.119 58.200 0.052 0.000 0.984 339 S CB 1.016 64.235 63.200 0.032 0.000 0.930 339 S HN 0.794 nan 8.310 nan 0.000 0.577 340 R N -0.004 120.544 120.500 0.081 0.000 2.112 340 R HA 0.151 4.500 4.340 0.015 0.000 0.216 340 R C 0.673 177.074 176.300 0.169 0.000 1.080 340 R CA 0.944 57.110 56.100 0.109 0.000 0.996 340 R CB -0.534 29.820 30.300 0.091 0.000 0.902 340 R HN 0.744 nan 8.270 nan 0.000 0.449 341 V N -0.579 119.403 119.914 0.114 0.000 2.863 341 V HA 0.608 4.737 4.120 0.015 0.000 0.307 341 V C -0.368 175.880 176.094 0.257 0.000 1.061 341 V CA -0.839 61.524 62.300 0.105 0.000 1.024 341 V CB 1.058 32.821 31.823 -0.101 0.000 1.049 341 V HN 0.238 nan 8.190 nan 0.000 0.471 342 F N 0.538 120.586 119.950 0.162 0.000 2.779 342 F HA 0.837 5.373 4.527 0.014 0.000 0.316 342 F C -0.710 175.267 175.800 0.297 0.000 1.164 342 F CA -1.597 56.507 58.000 0.173 0.000 0.924 342 F CB 1.596 40.643 39.000 0.079 0.000 1.348 342 F HN 0.726 nan 8.300 nan 0.000 0.467 343 R N 1.513 122.258 120.500 0.408 0.000 2.445 343 R HA 0.663 5.012 4.340 0.015 0.000 0.308 343 R C -1.170 175.395 176.300 0.442 0.000 0.961 343 R CA -0.903 55.382 56.100 0.309 0.000 0.862 343 R CB 2.340 32.810 30.300 0.284 0.000 1.144 343 R HN 0.899 nan 8.270 nan 0.000 0.447 344 R N 3.704 124.393 120.500 0.315 0.000 2.338 344 R HA 0.264 4.612 4.340 0.015 0.000 0.317 344 R C -0.374 176.016 176.300 0.149 0.000 0.968 344 R CA -0.615 55.668 56.100 0.305 0.000 0.849 344 R CB 1.434 31.887 30.300 0.255 0.000 1.128 344 R HN 0.743 nan 8.270 nan 0.000 0.448 345 M N 3.879 123.407 119.600 -0.121 0.000 2.246 345 M HA 0.194 4.683 4.480 0.015 0.000 0.350 345 M C -0.082 175.789 176.300 -0.714 0.000 1.406 345 M CA 0.522 55.313 55.300 -0.848 0.000 1.089 345 M CB 0.744 32.846 32.600 -0.829 0.000 1.782 345 M HN 0.857 nan 8.290 nan 0.000 0.457 346 G N 4.989 113.148 108.800 -1.068 0.000 2.753 346 G HA2 0.718 4.686 3.960 0.015 0.000 0.285 346 G HA3 0.718 4.686 3.960 0.015 0.000 0.285 346 G C -2.957 171.436 174.900 -0.845 0.000 1.344 346 G CA -1.119 43.185 45.100 -1.326 0.000 1.050 346 G HN 0.521 nan 8.290 nan 0.000 0.532 347 P HA 0.142 nan 4.420 nan 0.000 0.274 347 P C -0.745 176.444 177.300 -0.185 0.000 1.246 347 P CA -0.194 62.700 63.100 -0.343 0.000 0.795 347 P CB 0.947 32.495 31.700 -0.252 0.000 1.006 348 Q N 0.341 120.052 119.800 -0.148 0.000 2.332 348 Q HA 0.078 4.427 4.340 0.015 0.000 0.263 348 Q C 1.181 177.162 176.000 -0.032 0.000 0.979 348 Q CA -0.141 55.595 55.803 -0.112 0.000 0.885 348 Q CB 0.160 28.774 28.738 -0.205 0.000 1.218 348 Q HN 0.479 nan 8.270 nan 0.000 0.405 349 F N 1.766 121.765 119.950 0.082 0.000 2.214 349 F HA -0.288 4.247 4.527 0.015 0.000 0.302 349 F C 1.248 177.123 175.800 0.125 0.000 1.063 349 F CA 1.335 59.444 58.000 0.183 0.000 1.319 349 F CB -0.313 38.722 39.000 0.058 0.000 1.046 349 F HN 0.485 nan 8.300 nan 0.000 0.505 350 E N 1.282 121.010 120.200 -0.785 0.000 2.063 350 E HA -0.255 4.104 4.350 0.015 0.000 0.221 350 E C 0.565 177.066 176.600 -0.165 0.000 1.052 350 E CA 1.881 57.932 56.400 -0.581 0.000 0.891 350 E CB -1.350 28.023 29.700 -0.546 0.000 0.792 350 E HN 0.712 nan 8.360 nan 0.000 0.482 351 D N 1.241 121.568 120.400 -0.122 0.000 2.365 351 D HA -0.022 4.627 4.640 0.015 0.000 0.237 351 D C 0.858 177.149 176.300 -0.015 0.000 1.190 351 D CA -0.031 53.934 54.000 -0.057 0.000 0.867 351 D CB 0.772 41.531 40.800 -0.069 0.000 1.050 351 D HN 0.323 nan 8.370 nan 0.000 0.491 352 E N 2.932 123.140 120.200 0.013 0.000 2.265 352 E HA -0.306 4.053 4.350 0.015 0.000 0.196 352 E C 1.726 178.317 176.600 -0.014 0.000 0.996 352 E CA 0.430 56.842 56.400 0.020 0.000 0.832 352 E CB -0.087 29.634 29.700 0.036 0.000 0.756 352 E HN 0.414 nan 8.360 nan 0.000 0.491 353 R N 1.571 122.059 120.500 -0.020 0.000 2.103 353 R HA -0.186 4.162 4.340 0.015 0.000 0.234 353 R C 1.785 178.064 176.300 -0.035 0.000 1.132 353 R CA 2.594 58.678 56.100 -0.027 0.000 0.925 353 R CB -0.498 29.786 30.300 -0.027 0.000 0.842 353 R HN 0.270 nan 8.270 nan 0.000 0.430 354 N N -0.822 117.852 118.700 -0.043 0.000 2.244 354 N HA -0.096 4.653 4.740 0.015 0.000 0.183 354 N C 1.625 177.106 175.510 -0.049 0.000 1.016 354 N CA 1.033 54.055 53.050 -0.046 0.000 0.866 354 N CB 0.127 38.573 38.487 -0.067 0.000 0.980 354 N HN 0.009 nan 8.380 nan 0.000 0.430 355 V N 1.489 121.358 119.914 -0.076 0.000 2.287 355 V HA -0.273 3.856 4.120 0.015 0.000 0.248 355 V C 2.271 178.268 176.094 -0.161 0.000 1.053 355 V CA 1.597 63.802 62.300 -0.157 0.000 1.027 355 V CB -0.425 31.311 31.823 -0.145 0.000 0.646 355 V HN 0.296 nan 8.190 nan 0.000 0.447 356 K N -0.028 120.307 120.400 -0.108 0.000 2.063 356 K HA -0.227 4.102 4.320 0.015 0.000 0.208 356 K C 2.250 178.800 176.600 -0.084 0.000 1.048 356 K CA 1.670 57.897 56.287 -0.101 0.000 0.928 356 K CB -0.116 32.348 32.500 -0.061 0.000 0.713 356 K HN 0.418 nan 8.250 nan 0.000 0.442 357 K N -0.449 119.924 120.400 -0.045 0.000 2.097 357 K HA -0.150 4.179 4.320 0.015 0.000 0.205 357 K C 2.014 178.603 176.600 -0.019 0.000 1.050 357 K CA 1.280 57.550 56.287 -0.029 0.000 0.938 357 K CB -0.236 32.259 32.500 -0.007 0.000 0.718 357 K HN 0.121 nan 8.250 nan 0.000 0.442 358 F N 1.808 121.656 119.950 -0.171 0.000 2.134 358 F HA -0.117 4.420 4.527 0.018 0.000 0.299 358 F C 1.614 177.290 175.800 -0.208 0.000 1.097 358 F CA 1.295 59.183 58.000 -0.186 0.000 1.264 358 F CB -0.036 38.825 39.000 -0.231 0.000 1.001 358 F HN -0.114 nan 8.300 nan 0.000 0.479 359 L N -0.146 120.906 121.223 -0.285 0.000 2.554 359 L HA -0.023 4.326 4.340 0.015 0.000 0.226 359 L C 2.225 178.945 176.870 -0.250 0.000 1.137 359 L CA 0.886 55.509 54.840 -0.363 0.000 0.863 359 L CB -0.820 41.009 42.059 -0.382 0.000 0.985 359 L HN 0.249 nan 8.230 nan 0.000 0.451 360 S N -1.484 114.101 115.700 -0.192 0.000 2.496 360 S HA 0.001 4.480 4.470 0.015 0.000 0.224 360 S C 1.236 175.754 174.600 -0.138 0.000 0.996 360 S CA -0.165 57.954 58.200 -0.135 0.000 0.927 360 S CB -0.098 63.044 63.200 -0.095 0.000 0.774 360 S HN 0.205 nan 8.310 nan 0.000 0.524 361 R N 4.313 124.699 120.500 -0.190 0.000 2.458 361 R HA 0.051 4.400 4.340 0.015 0.000 0.303 361 R C -0.392 175.818 176.300 -0.150 0.000 1.013 361 R CA 0.050 56.046 56.100 -0.174 0.000 1.026 361 R CB -0.046 30.106 30.300 -0.247 0.000 0.948 361 R HN 0.604 nan 8.270 nan 0.000 0.417 362 N N 4.035 122.673 118.700 -0.103 0.000 2.411 362 N HA -0.059 4.689 4.740 0.015 0.000 0.282 362 N C -0.164 175.292 175.510 -0.089 0.000 1.322 362 N CA 0.210 53.209 53.050 -0.085 0.000 0.943 362 N CB 0.467 38.916 38.487 -0.063 0.000 1.266 362 N HN 0.287 nan 8.380 nan 0.000 0.486 363 R N 1.198 121.642 120.500 -0.092 0.000 2.778 363 R HA 0.582 4.931 4.340 0.015 0.000 0.277 363 R C 0.577 176.827 176.300 -0.084 0.000 0.977 363 R CA -0.560 55.493 56.100 -0.077 0.000 0.950 363 R CB 1.295 31.549 30.300 -0.077 0.000 1.165 363 R HN 0.532 nan 8.270 nan 0.000 0.474 364 A N 2.172 124.931 122.820 -0.101 0.000 2.021 364 A HA 0.089 4.417 4.320 0.015 0.000 0.216 364 A C 0.853 178.147 177.584 -0.483 0.000 1.163 364 A CA 0.906 52.765 52.037 -0.296 0.000 0.676 364 A CB -0.123 18.667 19.000 -0.349 0.000 0.818 364 A HN 0.656 nan 8.150 nan 0.000 0.453 365 F N -2.022 117.975 119.950 0.078 0.000 2.746 365 F HA 0.358 4.894 4.527 0.015 0.000 0.320 365 F C 0.451 176.369 175.800 0.197 0.000 1.097 365 F CA 0.109 58.192 58.000 0.139 0.000 1.195 365 F CB 0.816 39.935 39.000 0.198 0.000 1.056 365 F HN 0.136 nan 8.300 nan 0.000 0.562 366 R N 1.806 122.475 120.500 0.283 0.000 1.449 366 R HA -0.112 4.237 4.340 0.015 0.000 0.409 366 R C -3.156 173.374 176.300 0.383 0.000 1.293 366 R CA -0.394 55.861 56.100 0.258 0.000 1.031 366 R CB -1.844 28.600 30.300 0.240 0.000 3.144 366 R HN 0.082 nan 8.270 nan 0.000 0.495 367 P HA 0.292 nan 4.420 nan 0.000 0.271 367 P C -0.344 177.349 177.300 0.656 0.000 1.244 367 P CA 0.068 63.429 63.100 0.435 0.000 0.793 367 P CB 0.215 32.127 31.700 0.354 0.000 0.984 368 F N -1.862 118.320 119.950 0.387 0.000 2.726 368 F HA 0.700 5.236 4.527 0.015 0.000 0.324 368 F C -0.826 174.920 175.800 -0.089 0.000 1.140 368 F CA -1.666 56.417 58.000 0.137 0.000 0.964 368 F CB 0.542 39.562 39.000 0.033 0.000 1.399 368 F HN 0.025 nan 8.300 nan 0.000 0.491 369 I N 0.991 121.429 120.570 -0.219 0.000 2.441 369 I HA 0.500 4.679 4.170 0.015 0.000 0.295 369 I C -0.982 175.117 176.117 -0.029 0.000 0.994 369 I CA -0.503 60.551 61.300 -0.410 0.000 1.144 369 I CB 1.933 39.548 38.000 -0.642 0.000 1.314 369 I HN 0.785 nan 8.210 nan 0.000 0.445 370 E N 6.395 126.617 120.200 0.037 0.000 2.307 370 E HA 0.212 4.571 4.350 0.015 0.000 0.280 370 E C -0.806 175.873 176.600 0.131 0.000 0.900 370 E CA -0.511 55.933 56.400 0.072 0.000 0.790 370 E CB 0.959 30.643 29.700 -0.026 0.000 1.261 370 E HN 0.653 nan 8.360 nan 0.000 0.405 371 N N 3.077 121.816 118.700 0.066 0.000 2.721 371 N HA -0.240 4.509 4.740 0.015 0.000 0.249 371 N C 0.535 176.114 175.510 0.115 0.000 1.072 371 N CA 1.718 54.819 53.050 0.085 0.000 0.710 371 N CB -1.056 37.495 38.487 0.105 0.000 0.993 371 N HN 1.033 nan 8.380 nan 0.000 0.547 372 G N -0.703 108.160 108.800 0.105 0.000 2.175 372 G HA2 -0.318 3.651 3.960 0.015 0.000 0.244 372 G HA3 -0.318 3.651 3.960 0.015 0.000 0.244 372 G C -0.034 175.004 174.900 0.229 0.000 0.982 372 G CA 0.590 45.836 45.100 0.243 0.000 0.641 372 G HN 0.843 nan 8.290 nan 0.000 0.527 373 R N -1.638 118.907 120.500 0.075 0.000 2.739 373 R HA 0.615 4.964 4.340 0.015 0.000 0.271 373 R C -0.756 175.440 176.300 -0.173 0.000 1.010 373 R CA -1.343 54.727 56.100 -0.050 0.000 0.897 373 R CB 0.855 31.062 30.300 -0.155 0.000 1.236 373 R HN 0.085 nan 8.270 nan 0.000 0.466 374 W N 0.647 121.777 121.300 -0.284 0.000 2.184 374 W HA 0.369 5.037 4.660 0.013 0.000 0.338 374 W C -0.540 175.592 176.519 -0.646 0.000 1.257 374 W CA 0.513 57.674 57.345 -0.308 0.000 1.243 374 W CB 0.634 29.955 29.460 -0.232 0.000 1.122 374 W HN 0.438 nan 8.180 nan 0.000 0.585 375 W N 0.733 121.870 121.300 -0.271 0.000 3.167 375 W HA 0.647 5.311 4.660 0.006 0.000 0.324 375 W C -0.765 175.557 176.519 -0.328 0.000 1.230 375 W CA -1.147 55.919 57.345 -0.465 0.000 1.184 375 W CB 1.216 30.078 29.460 -0.996 0.000 1.414 375 W HN 0.427 nan 8.180 nan 0.000 0.551 376 A N 1.825 124.745 122.820 0.168 0.000 2.449 376 A HA 0.819 5.148 4.320 0.015 0.000 0.302 376 A C -1.715 175.887 177.584 0.030 0.000 1.048 376 A CA -0.796 51.301 52.037 0.102 0.000 0.708 376 A CB 0.693 19.726 19.000 0.055 0.000 1.274 376 A HN 0.514 nan 8.150 nan 0.000 0.410 377 F N 1.169 121.263 119.950 0.239 0.000 2.438 377 F HA 0.459 4.995 4.527 0.016 0.000 0.356 377 F C 0.859 176.608 175.800 -0.084 0.000 1.099 377 F CA 0.480 58.526 58.000 0.077 0.000 1.185 377 F CB 1.122 40.181 39.000 0.098 0.000 1.115 377 F HN 0.692 nan 8.300 nan 0.000 0.526 378 E N 2.338 122.383 120.200 -0.258 0.000 2.320 378 E HA 0.529 4.888 4.350 0.015 0.000 0.264 378 E C -0.981 175.385 176.600 -0.389 0.000 0.923 378 E CA -0.768 55.337 56.400 -0.491 0.000 0.796 378 E CB 1.271 30.354 29.700 -1.029 0.000 1.262 378 E HN 0.293 nan 8.360 nan 0.000 0.428 379 M N 1.637 121.196 119.600 -0.068 0.000 2.436 379 M HA 0.479 4.968 4.480 0.015 0.000 0.331 379 M C -0.111 176.345 176.300 0.260 0.000 1.135 379 M CA -0.434 54.938 55.300 0.121 0.000 0.987 379 M CB 1.462 34.123 32.600 0.102 0.000 1.687 379 M HN 0.422 nan 8.290 nan 0.000 0.445 380 R N 1.003 121.646 120.500 0.240 0.000 2.546 380 R HA 0.324 4.673 4.340 0.015 0.000 0.266 380 R C 0.829 177.062 176.300 -0.111 0.000 1.086 380 R CA -0.699 55.416 56.100 0.024 0.000 1.160 380 R CB 1.064 31.289 30.300 -0.126 0.000 1.138 380 R HN 0.411 nan 8.270 nan 0.000 0.567 381 K N 0.826 121.008 120.400 -0.363 0.000 2.356 381 K HA 0.127 4.456 4.320 0.015 0.000 0.195 381 K C -0.055 176.502 176.600 -0.072 0.000 1.037 381 K CA 0.637 56.812 56.287 -0.186 0.000 1.014 381 K CB 0.235 32.678 32.500 -0.096 0.000 0.815 381 K HN 0.378 nan 8.250 nan 0.000 0.507 382 F N -2.065 117.978 119.950 0.155 0.000 2.654 382 F HA 0.360 4.895 4.527 0.013 0.000 0.308 382 F C 0.483 176.397 175.800 0.191 0.000 1.108 382 F CA -1.222 56.873 58.000 0.157 0.000 0.957 382 F CB 0.816 39.921 39.000 0.175 0.000 1.309 382 F HN -0.177 nan 8.300 nan 0.000 0.446 383 T N -2.781 112.024 114.554 0.418 0.000 3.040 383 T HA 0.349 4.708 4.350 0.015 0.000 0.266 383 T C 0.241 175.200 174.700 0.431 0.000 1.005 383 T CA 0.565 62.884 62.100 0.366 0.000 0.906 383 T CB -0.437 68.551 68.868 0.199 0.000 1.082 383 T HN 1.060 nan 8.240 nan 0.000 0.531 384 T N -1.470 113.266 114.554 0.304 0.000 2.916 384 T HA 0.602 4.961 4.350 0.015 0.000 0.292 384 T C -2.532 171.749 174.700 -0.698 0.000 1.064 384 T CA -1.865 60.208 62.100 -0.044 0.000 1.011 384 T CB 2.109 70.919 68.868 -0.096 0.000 1.152 384 T HN -0.321 nan 8.240 nan 0.000 0.510 385 P HA 0.005 nan 4.420 nan 0.000 0.216 385 P C 1.111 177.799 177.300 -1.020 0.000 1.153 385 P CA 1.022 63.286 63.100 -1.393 0.000 0.848 385 P CB 0.109 31.325 31.700 -0.807 0.000 0.787 386 E N 0.064 119.690 120.200 -0.957 0.000 2.051 386 E HA -0.190 4.169 4.350 0.015 0.000 0.192 386 E C 1.973 178.322 176.600 -0.419 0.000 0.991 386 E CA 1.266 57.195 56.400 -0.785 0.000 0.799 386 E CB -0.785 28.585 29.700 -0.550 0.000 0.748 386 E HN 0.412 nan 8.360 nan 0.000 0.449 387 E N 0.033 120.053 120.200 -0.301 0.000 2.110 387 E HA -0.137 4.221 4.350 0.015 0.000 0.193 387 E C 2.223 178.660 176.600 -0.272 0.000 0.988 387 E CA 0.930 57.243 56.400 -0.145 0.000 0.804 387 E CB -0.282 29.433 29.700 0.025 0.000 0.745 387 E HN 0.372 nan 8.360 nan 0.000 0.458 388 G N 1.358 109.833 108.800 -0.543 0.000 2.433 388 G HA2 -0.237 3.732 3.960 0.015 0.000 0.216 388 G HA3 -0.237 3.732 3.960 0.015 0.000 0.216 388 G C 1.778 176.438 174.900 -0.400 0.000 1.186 388 G CA 0.775 45.337 45.100 -0.897 0.000 0.779 388 G HN 0.135 nan 8.290 nan 0.000 0.543 389 V N 0.921 120.673 119.914 -0.271 0.000 2.490 389 V HA -0.126 4.003 4.120 0.015 0.000 0.250 389 V C 2.769 178.791 176.094 -0.121 0.000 1.061 389 V CA 1.888 64.061 62.300 -0.211 0.000 1.064 389 V CB -0.457 31.299 31.823 -0.110 0.000 0.670 389 V HN 0.388 nan 8.190 nan 0.000 0.461 390 R N 0.200 120.673 120.500 -0.045 0.000 2.073 390 R HA -0.191 4.157 4.340 0.015 0.000 0.234 390 R C 2.628 179.020 176.300 0.154 0.000 1.134 390 R CA 2.030 58.234 56.100 0.175 0.000 0.952 390 R CB -0.459 29.902 30.300 0.101 0.000 0.850 390 R HN 0.513 nan 8.270 nan 0.000 0.433 391 S N -0.376 115.333 115.700 0.015 0.000 2.348 391 S HA -0.220 4.259 4.470 0.015 0.000 0.221 391 S C 1.912 176.507 174.600 -0.007 0.000 1.033 391 S CA 1.317 59.546 58.200 0.048 0.000 1.010 391 S CB -0.593 62.660 63.200 0.088 0.000 0.891 391 S HN 0.553 nan 8.310 nan 0.000 0.442 392 Y N 2.145 122.217 120.300 -0.380 0.000 2.097 392 Y HA -0.065 4.494 4.550 0.016 0.000 0.282 392 Y C 2.543 178.274 175.900 -0.283 0.000 1.152 392 Y CA 1.673 59.435 58.100 -0.564 0.000 1.136 392 Y CB -1.085 36.578 38.460 -1.328 0.000 0.975 392 Y HN 0.329 nan 8.280 nan 0.000 0.498 393 A N -1.017 121.621 122.820 -0.302 0.000 2.019 393 A HA -0.154 4.175 4.320 0.015 0.000 0.219 393 A C 2.333 179.798 177.584 -0.198 0.000 1.164 393 A CA 1.910 53.674 52.037 -0.456 0.000 0.644 393 A CB -0.947 17.503 19.000 -0.916 0.000 0.805 393 A HN 0.516 nan 8.150 nan 0.000 0.449 394 S N -1.536 114.223 115.700 0.097 0.000 2.414 394 S HA -0.080 4.399 4.470 0.015 0.000 0.227 394 S C 2.025 176.782 174.600 0.262 0.000 1.022 394 S CA 1.607 59.992 58.200 0.308 0.000 0.958 394 S CB -0.201 63.166 63.200 0.279 0.000 0.797 394 S HN 0.726 nan 8.310 nan 0.000 0.493 395 T N 0.018 114.640 114.554 0.113 0.000 3.039 395 T HA 0.062 4.421 4.350 0.015 0.000 0.250 395 T C 0.540 175.083 174.700 -0.262 0.000 1.052 395 T CA 0.383 62.501 62.100 0.030 0.000 1.125 395 T CB -0.094 68.807 68.868 0.054 0.000 0.908 395 T HN 0.369 nan 8.240 nan 0.000 0.473 396 H N 1.025 119.795 119.070 -0.501 0.000 2.488 396 H HA 0.296 4.861 4.556 0.015 0.000 0.294 396 H C 1.381 176.351 175.328 -0.597 0.000 1.088 396 H CA -0.795 54.841 56.048 -0.687 0.000 1.086 396 H CB -0.381 28.725 29.762 -1.093 0.000 1.569 396 H HN 0.520 nan 8.280 nan 0.000 0.548 397 W N -0.483 120.680 121.300 -0.228 0.000 2.350 397 W HA -0.216 4.454 4.660 0.016 0.000 0.289 397 W C 1.420 177.852 176.519 -0.144 0.000 1.215 397 W CA 0.946 58.165 57.345 -0.211 0.000 1.236 397 W CB -0.810 28.559 29.460 -0.151 0.000 1.130 397 W HN 0.410 nan 8.180 nan 0.000 0.541 398 H N 0.785 119.212 119.070 -1.070 0.000 2.491 398 H HA -0.103 4.462 4.556 0.014 0.000 0.290 398 H C 1.441 176.539 175.328 -0.383 0.000 1.050 398 H CA 1.936 57.464 56.048 -0.868 0.000 1.309 398 H CB -0.113 28.845 29.762 -1.341 0.000 1.392 398 H HN 0.093 nan 8.280 nan 0.000 0.554 399 T N 0.316 114.701 114.554 -0.283 0.000 3.107 399 T HA 0.141 4.500 4.350 0.015 0.000 0.249 399 T C 1.346 175.971 174.700 -0.125 0.000 1.096 399 T CA -0.250 61.757 62.100 -0.155 0.000 1.012 399 T CB -0.162 68.683 68.868 -0.038 0.000 0.977 399 T HN 0.256 nan 8.240 nan 0.000 0.527 400 L N 1.745 122.880 121.223 -0.147 0.000 2.888 400 L HA 0.444 4.793 4.340 0.015 0.000 0.237 400 L C 0.935 177.728 176.870 -0.128 0.000 1.288 400 L CA -0.449 54.326 54.840 -0.109 0.000 1.110 400 L CB -0.718 41.263 42.059 -0.131 0.000 1.441 400 L HN 0.297 nan 8.230 nan 0.000 0.474 401 G N 0.550 109.264 108.800 -0.144 0.000 2.895 401 G HA2 -0.227 3.742 3.960 0.015 0.000 0.686 401 G HA3 -0.227 3.742 3.960 0.015 0.000 0.686 401 G C 0.241 175.059 174.900 -0.137 0.000 1.108 401 G CA -0.133 44.888 45.100 -0.132 0.000 0.761 401 G HN 0.248 nan 8.290 nan 0.000 0.611 402 K N 1.374 121.698 120.400 -0.127 0.000 2.015 402 K HA -0.189 4.140 4.320 0.015 0.000 0.220 402 K C 2.287 178.862 176.600 -0.041 0.000 1.055 402 K CA 2.910 59.140 56.287 -0.095 0.000 0.951 402 K CB -0.315 32.149 32.500 -0.060 0.000 0.725 402 K HN 0.561 nan 8.250 nan 0.000 0.449 403 N N -0.388 118.292 118.700 -0.034 0.000 2.220 403 N HA -0.088 4.661 4.740 0.015 0.000 0.182 403 N C 1.912 177.416 175.510 -0.011 0.000 1.023 403 N CA 1.412 54.455 53.050 -0.011 0.000 0.856 403 N CB -0.319 38.165 38.487 -0.006 0.000 0.997 403 N HN 0.025 nan 8.380 nan 0.000 0.429 404 V N 1.577 121.471 119.914 -0.033 0.000 2.332 404 V HA -0.180 3.949 4.120 0.015 0.000 0.248 404 V C 2.517 178.492 176.094 -0.198 0.000 1.055 404 V CA 2.160 64.414 62.300 -0.076 0.000 1.038 404 V CB -1.218 30.550 31.823 -0.093 0.000 0.651 404 V HN 0.364 nan 8.190 nan 0.000 0.450 405 G N -0.761 107.973 108.800 -0.110 0.000 2.421 405 G HA2 -0.229 3.739 3.960 0.015 0.000 0.216 405 G HA3 -0.229 3.739 3.960 0.015 0.000 0.216 405 G C 1.448 176.409 174.900 0.102 0.000 1.171 405 G CA 0.829 45.927 45.100 -0.004 0.000 0.775 405 G HN 0.562 nan 8.290 nan 0.000 0.543 406 E N 0.195 120.442 120.200 0.079 0.000 2.118 406 E HA -0.131 4.228 4.350 0.015 0.000 0.195 406 E C 2.679 179.230 176.600 -0.083 0.000 0.992 406 E CA 1.123 57.518 56.400 -0.009 0.000 0.804 406 E CB -0.119 29.591 29.700 0.017 0.000 0.741 406 E HN 0.419 nan 8.360 nan 0.000 0.458 407 S N 0.545 116.225 115.700 -0.034 0.000 2.345 407 S HA -0.112 4.367 4.470 0.015 0.000 0.220 407 S C 1.997 176.597 174.600 -0.001 0.000 1.031 407 S CA 0.750 58.968 58.200 0.030 0.000 0.996 407 S CB -0.172 63.123 63.200 0.157 0.000 0.882 407 S HN 0.186 nan 8.310 nan 0.000 0.445 408 I N 1.571 122.046 120.570 -0.160 0.000 2.335 408 I HA -0.190 3.989 4.170 0.015 0.000 0.251 408 I C 2.810 178.914 176.117 -0.023 0.000 1.129 408 I CA 1.347 62.546 61.300 -0.169 0.000 1.402 408 I CB -0.402 37.334 38.000 -0.441 0.000 1.069 408 I HN 0.370 nan 8.210 nan 0.000 0.424 409 R N 1.689 122.079 120.500 -0.183 0.000 2.096 409 R HA -0.208 4.141 4.340 0.015 0.000 0.235 409 R C 2.039 178.171 176.300 -0.280 0.000 1.127 409 R CA 1.984 57.792 56.100 -0.487 0.000 0.968 409 R CB -0.129 29.454 30.300 -1.195 0.000 0.861 409 R HN 0.589 nan 8.270 nan 0.000 0.440 410 E N -1.711 118.402 120.200 -0.144 0.000 2.385 410 E HA -0.107 4.252 4.350 0.015 0.000 0.194 410 E C -0.330 176.344 176.600 0.122 0.000 1.013 410 E CA 0.227 56.603 56.400 -0.040 0.000 0.866 410 E CB 0.138 29.824 29.700 -0.023 0.000 0.832 410 E HN 0.386 nan 8.360 nan 0.000 0.500 411 Y N 0.044 120.360 120.300 0.028 0.000 2.380 411 Y HA 0.374 4.934 4.550 0.016 0.000 0.320 411 Y C -2.121 173.916 175.900 0.229 0.000 1.272 411 Y CA -1.496 56.643 58.100 0.065 0.000 1.165 411 Y CB 0.905 39.400 38.460 0.058 0.000 1.319 411 Y HN 0.052 nan 8.280 nan 0.000 0.443 412 F N 4.042 123.454 119.950 -0.895 0.000 2.703 412 F HA 0.765 5.301 4.527 0.016 0.000 0.308 412 F C -2.104 173.397 175.800 -0.499 0.000 1.126 412 F CA -0.612 56.920 58.000 -0.780 0.000 0.959 412 F CB 1.513 40.342 39.000 -0.286 0.000 1.297 412 F HN 0.591 nan 8.300 nan 0.000 0.441 413 E N 2.802 122.926 120.200 -0.126 0.000 2.413 413 E HA 0.684 5.043 4.350 0.015 0.000 0.277 413 E C -1.907 174.813 176.600 0.200 0.000 0.958 413 E CA -1.117 55.253 56.400 -0.050 0.000 0.779 413 E CB 3.072 32.756 29.700 -0.026 0.000 1.278 413 E HN 0.736 nan 8.360 nan 0.000 0.456 414 I N 2.374 123.044 120.570 0.166 0.000 2.355 414 I HA 0.311 4.490 4.170 0.015 0.000 0.288 414 I C -0.490 175.711 176.117 0.140 0.000 0.999 414 I CA -1.026 60.401 61.300 0.212 0.000 1.163 414 I CB 0.986 39.089 38.000 0.172 0.000 1.316 414 I HN 0.433 nan 8.210 nan 0.000 0.454 415 I N 4.766 125.441 120.570 0.174 0.000 2.437 415 I HA 0.464 4.643 4.170 0.015 0.000 0.298 415 I C 0.336 176.518 176.117 0.109 0.000 0.984 415 I CA 0.080 61.444 61.300 0.106 0.000 1.214 415 I CB 1.625 39.686 38.000 0.100 0.000 1.365 415 I HN 0.552 nan 8.210 nan 0.000 0.469 416 S N 2.499 118.208 115.700 0.015 0.000 2.903 416 S HA 0.782 5.261 4.470 0.015 0.000 0.314 416 S C 0.374 174.860 174.600 -0.191 0.000 1.177 416 S CA 0.219 58.403 58.200 -0.027 0.000 0.859 416 S CB 1.014 64.222 63.200 0.012 0.000 1.265 416 S HN 1.109 nan 8.310 nan 0.000 0.584 417 G N 1.900 110.561 108.800 -0.231 0.000 2.529 417 G HA2 -0.296 3.672 3.960 0.015 0.000 0.491 417 G HA3 -0.296 3.672 3.960 0.015 0.000 0.491 417 G C 0.589 175.131 174.900 -0.598 0.000 1.387 417 G CA 1.070 45.968 45.100 -0.336 0.000 0.928 417 G HN 0.795 nan 8.290 nan 0.000 0.515 418 E N 0.294 120.311 120.200 -0.305 0.000 2.097 418 E HA -0.145 4.214 4.350 0.015 0.000 0.196 418 E C 2.443 178.944 176.600 -0.165 0.000 1.000 418 E CA 1.618 57.910 56.400 -0.180 0.000 0.804 418 E CB -0.329 29.360 29.700 -0.019 0.000 0.740 418 E HN 0.671 nan 8.360 nan 0.000 0.454 419 K N 0.340 120.658 120.400 -0.137 0.000 2.360 419 K HA -0.105 4.224 4.320 0.015 0.000 0.201 419 K C 2.090 178.637 176.600 -0.088 0.000 1.046 419 K CA 0.420 56.661 56.287 -0.077 0.000 0.945 419 K CB -0.097 32.375 32.500 -0.048 0.000 0.750 419 K HN 0.033 nan 8.250 nan 0.000 0.464 420 L N -0.195 120.901 121.223 -0.211 0.000 2.162 420 L HA 0.035 4.384 4.340 0.015 0.000 0.205 420 L C 1.508 178.358 176.870 -0.033 0.000 1.086 420 L CA 1.292 56.038 54.840 -0.156 0.000 0.778 420 L CB -0.218 41.695 42.059 -0.243 0.000 0.928 420 L HN 0.041 nan 8.230 nan 0.000 0.446 421 F N -0.473 119.480 119.950 0.006 0.000 2.771 421 F HA -0.069 4.467 4.527 0.014 0.000 0.299 421 F C 2.009 177.798 175.800 -0.017 0.000 1.177 421 F CA 0.145 58.139 58.000 -0.010 0.000 1.450 421 F CB -0.155 38.845 39.000 -0.001 0.000 1.114 421 F HN 0.095 nan 8.300 nan 0.000 0.587 422 K N -0.121 120.357 120.400 0.131 0.000 2.242 422 K HA -0.002 4.327 4.320 0.015 0.000 0.200 422 K C 0.819 177.443 176.600 0.039 0.000 1.050 422 K CA 0.163 56.495 56.287 0.075 0.000 0.981 422 K CB 0.150 32.681 32.500 0.051 0.000 0.795 422 K HN 0.041 nan 8.250 nan 0.000 0.477 423 E N 1.152 121.361 120.200 0.016 0.000 2.425 423 E HA -0.018 4.341 4.350 0.015 0.000 0.258 423 E C -2.178 174.354 176.600 -0.112 0.000 1.151 423 E CA -1.392 54.982 56.400 -0.045 0.000 0.958 423 E CB -0.125 29.520 29.700 -0.091 0.000 0.968 423 E HN -0.046 nan 8.360 nan 0.000 0.451 424 P HA -0.005 nan 4.420 nan 0.000 0.254 424 P C 0.544 177.699 177.300 -0.241 0.000 1.631 424 P CA 0.318 63.329 63.100 -0.149 0.000 0.861 424 P CB -0.241 31.419 31.700 -0.066 0.000 1.663 425 V N -4.898 114.856 119.914 -0.266 0.000 3.477 425 V HA 0.037 4.166 4.120 0.015 0.000 0.297 425 V C 1.841 177.868 176.094 -0.112 0.000 1.433 425 V CA 0.623 62.779 62.300 -0.240 0.000 1.052 425 V CB -0.935 30.686 31.823 -0.336 0.000 0.895 425 V HN 0.149 nan 8.190 nan 0.000 0.438 426 T N -0.617 113.895 114.554 -0.070 0.000 2.699 426 T HA -0.188 4.171 4.350 0.015 0.000 0.268 426 T C 2.013 176.675 174.700 -0.063 0.000 1.036 426 T CA 2.113 64.183 62.100 -0.049 0.000 1.147 426 T CB -0.661 68.180 68.868 -0.045 0.000 0.862 426 T HN 0.872 nan 8.240 nan 0.000 0.446 427 A N 2.198 124.980 122.820 -0.062 0.000 1.845 427 A HA -0.114 4.215 4.320 0.015 0.000 0.215 427 A C 2.329 179.870 177.584 -0.071 0.000 1.195 427 A CA 1.924 53.926 52.037 -0.059 0.000 0.616 427 A CB -0.888 18.084 19.000 -0.047 0.000 0.832 427 A HN 0.520 nan 8.150 nan 0.000 0.443 428 E N 0.296 120.447 120.200 -0.083 0.000 2.085 428 E HA -0.158 4.201 4.350 0.015 0.000 0.194 428 E C 1.934 178.477 176.600 -0.095 0.000 0.994 428 E CA 1.192 57.531 56.400 -0.102 0.000 0.801 428 E CB -0.476 29.151 29.700 -0.121 0.000 0.743 428 E HN 0.640 nan 8.360 nan 0.000 0.453 429 L N -0.162 121.015 121.223 -0.076 0.000 2.017 429 L HA -0.242 4.107 4.340 0.015 0.000 0.208 429 L C 2.408 179.244 176.870 -0.056 0.000 1.073 429 L CA 1.141 55.949 54.840 -0.054 0.000 0.745 429 L CB -0.548 41.503 42.059 -0.014 0.000 0.894 429 L HN 0.279 nan 8.230 nan 0.000 0.432 430 C N -0.346 118.915 119.300 -0.065 0.000 2.413 430 C HA -0.171 4.298 4.460 0.015 0.000 0.276 430 C C 2.775 177.727 174.990 -0.063 0.000 1.248 430 C CA 0.917 59.896 59.018 -0.066 0.000 1.742 430 C CB -0.661 27.038 27.740 -0.069 0.000 2.017 430 C HN 0.518 nan 8.230 nan 0.000 0.481 431 E N 0.869 121.027 120.200 -0.070 0.000 2.051 431 E HA -0.215 4.144 4.350 0.015 0.000 0.192 431 E C 2.127 178.683 176.600 -0.073 0.000 0.991 431 E CA 1.392 57.747 56.400 -0.075 0.000 0.799 431 E CB -0.536 29.112 29.700 -0.088 0.000 0.748 431 E HN 0.603 nan 8.360 nan 0.000 0.449 432 M N -0.691 118.862 119.600 -0.078 0.000 2.149 432 M HA -0.153 4.336 4.480 0.015 0.000 0.261 432 M C 1.526 177.802 176.300 -0.041 0.000 1.064 432 M CA 1.614 56.871 55.300 -0.070 0.000 1.102 432 M CB 0.016 32.569 32.600 -0.080 0.000 1.369 432 M HN 0.171 nan 8.290 nan 0.000 0.408 433 M N -1.098 118.482 119.600 -0.034 0.000 2.495 433 M HA 0.222 4.711 4.480 0.015 0.000 0.237 433 M C 1.129 177.414 176.300 -0.024 0.000 1.131 433 M CA 0.668 55.957 55.300 -0.018 0.000 1.032 433 M CB 0.236 32.829 32.600 -0.012 0.000 1.513 433 M HN 0.557 nan 8.290 nan 0.000 0.488 434 G N 1.524 110.302 108.800 -0.036 0.000 2.160 434 G HA2 -0.206 3.763 3.960 0.015 0.000 0.251 434 G HA3 -0.206 3.763 3.960 0.015 0.000 0.251 434 G C 0.039 174.917 174.900 -0.038 0.000 1.008 434 G CA -0.221 44.856 45.100 -0.038 0.000 0.724 434 G HN 0.336 nan 8.290 nan 0.000 0.514 435 V N 1.749 121.638 119.914 -0.041 0.000 2.493 435 V HA 0.239 4.368 4.120 0.015 0.000 0.292 435 V C 1.219 177.287 176.094 -0.043 0.000 1.016 435 V CA 1.023 63.298 62.300 -0.042 0.000 1.097 435 V CB 0.416 32.208 31.823 -0.051 0.000 0.947 435 V HN 0.670 nan 8.190 nan 0.000 0.479 436 K N 3.781 124.160 120.400 -0.036 0.000 2.090 436 K HA 0.807 5.136 4.320 0.015 0.000 0.249 436 K C -0.687 175.895 176.600 -0.030 0.000 0.995 436 K CA -0.754 55.511 56.287 -0.037 0.000 0.914 436 K CB 1.512 33.993 32.500 -0.031 0.000 1.057 436 K HN 0.566 nan 8.250 nan 0.000 0.462 437 D N 0.000 120.383 120.400 -0.028 0.000 6.856 437 D HA 0.000 4.649 4.640 0.015 0.000 0.175 437 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 437 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 437 D HN 0.000 nan 8.370 nan 0.000 0.683