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 3thi_1_A DATA FIRST_RESID 9 DATA SEQUENCE ITLKVAIYPY VPDPARFQAA VLDQWQRQEP GVKLEFTDWD SYSADPPDDL DATA SEQUENCE DVFVLDSIFL SHFVDAGYLL PFGSQDIDQA EDVLPFALQG AKRNGEVYGL DATA SEQUENCE PQILCTNLLF YRKGDLKIGQ VDNIYELYKK IGTSHSEQIP PPQNKGLLIN DATA SEQUENCE MAGGTTKASM YLEALIDVTG QYTEYDLLPP LDPLNDKVIR GLRLLINMAG DATA SEQUENCE EKPSQYVPED GDAYVRASWF AQGSGRAFIG YSESMMRMGD YAEQVRFKPI DATA SEQUENCE SSSAGQDIPL FYSDVVSVNS KTAHPELAKK LANVMASADT VEQALRPQAD DATA SEQUENCE GQYPQYLLPA RHQVYEALMQ DYPIYSELAQ IVNKPSNRVF RLGPEVRTWL DATA SEQUENCE KDAKQVLPEA LG 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 9 I HA 0.000 nan 4.170 nan 0.000 0.288 9 I C 0.000 176.071 176.117 -0.077 0.000 1.063 9 I CA 0.000 61.217 61.300 -0.139 0.000 1.566 9 I CB 0.000 37.786 38.000 -0.357 0.000 1.214 10 T N 6.426 120.945 114.554 -0.059 0.000 2.812 10 T HA 0.663 5.046 4.350 0.056 0.000 0.282 10 T C -0.543 174.125 174.700 -0.053 0.000 0.990 10 T CA -0.488 61.593 62.100 -0.031 0.000 0.960 10 T CB 1.387 70.249 68.868 -0.010 0.000 0.948 10 T HN 0.239 nan 8.240 nan 0.000 0.438 11 L N 3.276 124.441 121.223 -0.097 0.000 2.307 11 L HA 0.513 4.886 4.340 0.056 0.000 0.284 11 L C 0.299 177.049 176.870 -0.200 0.000 1.023 11 L CA -0.907 53.844 54.840 -0.147 0.000 0.810 11 L CB 1.465 43.379 42.059 -0.241 0.000 1.231 11 L HN 0.368 nan 8.230 nan 0.000 0.423 12 K N 3.116 123.423 120.400 -0.155 0.000 2.248 12 K HA 0.534 4.888 4.320 0.056 0.000 0.281 12 K C -1.009 175.469 176.600 -0.205 0.000 1.054 12 K CA -0.412 55.779 56.287 -0.161 0.000 0.903 12 K CB 1.563 34.005 32.500 -0.096 0.000 1.077 12 K HN 0.278 nan 8.250 nan 0.000 0.474 13 V N 1.129 120.869 119.914 -0.291 0.000 2.823 13 V HA 0.713 4.866 4.120 0.056 0.000 0.312 13 V C -0.668 175.367 176.094 -0.098 0.000 1.072 13 V CA -1.190 60.941 62.300 -0.283 0.000 0.937 13 V CB 1.822 33.296 31.823 -0.582 0.000 1.013 13 V HN 0.813 nan 8.190 nan 0.000 0.430 14 A N 4.125 126.987 122.820 0.071 0.000 2.357 14 A HA 0.876 5.229 4.320 0.056 0.000 0.295 14 A C -0.668 177.096 177.584 0.301 0.000 1.121 14 A CA -0.498 51.683 52.037 0.239 0.000 0.742 14 A CB 0.824 20.019 19.000 0.326 0.000 1.181 14 A HN 1.039 nan 8.150 nan 0.000 0.454 15 I N -0.568 120.190 120.570 0.314 0.000 3.021 15 I HA 0.471 4.675 4.170 0.056 0.000 0.303 15 I C 0.030 176.273 176.117 0.211 0.000 1.044 15 I CA -0.892 60.568 61.300 0.266 0.000 1.266 15 I CB 0.135 38.297 38.000 0.269 0.000 1.447 15 I HN 0.549 nan 8.210 nan 0.000 0.593 16 Y N 5.533 125.837 120.300 0.006 0.000 2.605 16 Y HA 0.262 4.845 4.550 0.055 0.000 0.336 16 Y C -1.565 174.259 175.900 -0.127 0.000 1.111 16 Y CA -1.930 56.159 58.100 -0.018 0.000 1.422 16 Y CB 0.422 38.855 38.460 -0.044 0.000 1.193 16 Y HN 0.547 nan 8.280 nan 0.000 0.526 17 P HA -0.169 nan 4.420 nan 0.000 0.223 17 P C -0.348 176.505 177.300 -0.746 0.000 1.151 17 P CA 1.286 63.992 63.100 -0.657 0.000 0.787 17 P CB 0.059 31.285 31.700 -0.790 0.000 0.788 18 Y N 1.716 121.640 120.300 -0.627 0.000 2.830 18 Y HA 0.260 4.844 4.550 0.056 0.000 0.371 18 Y C 1.010 176.969 175.900 0.098 0.000 1.246 18 Y CA -0.715 57.232 58.100 -0.255 0.000 1.890 18 Y CB -0.614 37.674 38.460 -0.287 0.000 1.995 18 Y HN -0.161 nan 8.280 nan 0.000 0.430 19 V N -2.688 117.338 119.914 0.186 0.000 3.078 19 V HA 0.529 4.683 4.120 0.056 0.000 0.311 19 V C -2.444 173.784 176.094 0.225 0.000 1.138 19 V CA -2.750 59.685 62.300 0.226 0.000 1.007 19 V CB 2.184 34.045 31.823 0.063 0.000 1.045 19 V HN -0.045 nan 8.190 nan 0.000 0.432 20 P HA -0.039 nan 4.420 nan 0.000 0.216 20 P C -0.050 177.272 177.300 0.037 0.000 1.150 20 P CA 1.772 64.803 63.100 -0.116 0.000 0.837 20 P CB 0.162 31.686 31.700 -0.293 0.000 0.786 21 D N -2.879 117.576 120.400 0.091 0.000 2.330 21 D HA 0.165 4.839 4.640 0.056 0.000 0.249 21 D C -2.256 174.143 176.300 0.165 0.000 1.306 21 D CA -2.193 51.865 54.000 0.097 0.000 0.956 21 D CB 0.813 41.650 40.800 0.062 0.000 1.261 21 D HN -0.146 nan 8.370 nan 0.000 0.544 22 P HA -0.042 nan 4.420 nan 0.000 0.217 22 P C 1.201 178.562 177.300 0.101 0.000 1.150 22 P CA 1.126 64.284 63.100 0.097 0.000 0.832 22 P CB 0.344 32.043 31.700 -0.002 0.000 0.787 23 A N -0.027 122.814 122.820 0.035 0.000 1.940 23 A HA -0.232 4.122 4.320 0.056 0.000 0.219 23 A C 2.300 179.871 177.584 -0.022 0.000 1.176 23 A CA 1.482 53.503 52.037 -0.026 0.000 0.631 23 A CB -1.095 17.887 19.000 -0.031 0.000 0.814 23 A HN 0.046 nan 8.150 nan 0.000 0.446 24 R N -2.058 118.456 120.500 0.023 0.000 2.096 24 R HA -0.102 4.271 4.340 0.056 0.000 0.235 24 R C 1.786 178.035 176.300 -0.086 0.000 1.127 24 R CA 1.545 57.620 56.100 -0.041 0.000 0.968 24 R CB -0.358 29.907 30.300 -0.058 0.000 0.861 24 R HN 0.590 nan 8.270 nan 0.000 0.440 25 F N 0.671 120.598 119.950 -0.038 0.000 2.128 25 F HA -0.181 4.378 4.527 0.053 0.000 0.295 25 F C 2.827 178.598 175.800 -0.048 0.000 1.100 25 F CA 1.553 59.549 58.000 -0.007 0.000 1.260 25 F CB -0.412 38.614 39.000 0.044 0.000 1.009 25 F HN 0.055 nan 8.300 nan 0.000 0.476 26 Q N 0.422 120.217 119.800 -0.009 0.000 2.061 26 Q HA -0.233 4.141 4.340 0.056 0.000 0.204 26 Q C 2.292 178.095 176.000 -0.328 0.000 0.984 26 Q CA 1.957 57.480 55.803 -0.466 0.000 0.846 26 Q CB -0.340 27.937 28.738 -0.768 0.000 0.902 26 Q HN 0.364 nan 8.270 nan 0.000 0.421 27 A N 0.724 123.432 122.820 -0.186 0.000 1.902 27 A HA -0.118 4.235 4.320 0.056 0.000 0.217 27 A C 2.323 179.887 177.584 -0.034 0.000 1.181 27 A CA 1.769 53.747 52.037 -0.099 0.000 0.623 27 A CB -1.144 17.807 19.000 -0.082 0.000 0.818 27 A HN 0.602 nan 8.150 nan 0.000 0.443 28 A N -0.515 122.273 122.820 -0.054 0.000 1.883 28 A HA -0.051 4.302 4.320 0.056 0.000 0.217 28 A C 2.251 179.866 177.584 0.052 0.000 1.186 28 A CA 1.962 53.970 52.037 -0.047 0.000 0.624 28 A CB -1.070 17.829 19.000 -0.167 0.000 0.822 28 A HN 0.426 nan 8.150 nan 0.000 0.444 29 V N -0.373 119.617 119.914 0.126 0.000 2.295 29 V HA -0.241 3.913 4.120 0.056 0.000 0.246 29 V C 2.509 178.790 176.094 0.312 0.000 1.049 29 V CA 2.011 64.459 62.300 0.246 0.000 1.024 29 V CB -0.826 31.225 31.823 0.381 0.000 0.648 29 V HN 0.585 nan 8.190 nan 0.000 0.447 30 L N 0.589 122.010 121.223 0.331 0.000 2.017 30 L HA -0.190 4.184 4.340 0.056 0.000 0.208 30 L C 2.178 179.198 176.870 0.250 0.000 1.073 30 L CA 2.538 57.584 54.840 0.343 0.000 0.745 30 L CB -0.787 41.434 42.059 0.270 0.000 0.894 30 L HN 0.418 nan 8.230 nan 0.000 0.432 31 D N -1.401 119.089 120.400 0.150 0.000 2.092 31 D HA -0.217 4.457 4.640 0.056 0.000 0.193 31 D C 2.052 178.416 176.300 0.107 0.000 0.994 31 D CA 1.301 55.359 54.000 0.097 0.000 0.828 31 D CB -0.014 40.813 40.800 0.046 0.000 0.963 31 D HN 0.360 nan 8.370 nan 0.000 0.450 32 Q N -0.635 119.241 119.800 0.126 0.000 2.167 32 Q HA -0.136 4.237 4.340 0.056 0.000 0.202 32 Q C 2.137 178.252 176.000 0.193 0.000 0.970 32 Q CA 0.741 56.619 55.803 0.125 0.000 0.855 32 Q CB -0.628 28.178 28.738 0.114 0.000 0.911 32 Q HN 0.621 nan 8.270 nan 0.000 0.438 33 W N 1.657 122.983 121.300 0.043 0.000 2.379 33 W HA -0.197 4.465 4.660 0.003 0.000 0.307 33 W C 1.585 178.116 176.519 0.020 0.000 1.200 33 W CA 1.127 58.492 57.345 0.032 0.000 1.297 33 W CB 0.103 29.589 29.460 0.044 0.000 1.140 33 W HN 0.256 nan 8.180 nan 0.000 0.507 34 Q N 0.122 119.961 119.800 0.066 0.000 2.234 34 Q HA -0.211 4.162 4.340 0.056 0.000 0.206 34 Q C 2.200 178.126 176.000 -0.123 0.000 0.980 34 Q CA 1.501 57.260 55.803 -0.074 0.000 0.869 34 Q CB -0.237 28.523 28.738 0.036 0.000 0.912 34 Q HN 0.340 nan 8.270 nan 0.000 0.436 35 R N 0.269 120.724 120.500 -0.075 0.000 2.115 35 R HA -0.137 4.237 4.340 0.056 0.000 0.230 35 R C 1.977 178.202 176.300 -0.124 0.000 1.111 35 R CA 1.416 57.472 56.100 -0.074 0.000 0.976 35 R CB 0.054 30.335 30.300 -0.031 0.000 0.870 35 R HN 0.455 nan 8.270 nan 0.000 0.445 36 Q N -0.804 118.874 119.800 -0.203 0.000 2.322 36 Q HA 0.144 4.517 4.340 0.056 0.000 0.250 36 Q C 0.020 175.785 176.000 -0.391 0.000 0.853 36 Q CA 0.196 55.854 55.803 -0.241 0.000 0.951 36 Q CB 0.972 29.600 28.738 -0.183 0.000 1.114 36 Q HN 0.055 nan 8.270 nan 0.000 0.523 37 E N 1.717 121.538 120.200 -0.632 0.000 3.935 37 E HA 0.192 4.576 4.350 0.056 0.000 0.226 37 E C -2.164 174.072 176.600 -0.607 0.000 1.220 37 E CA -1.397 54.531 56.400 -0.787 0.000 1.226 37 E CB 1.578 30.327 29.700 -1.584 0.000 1.237 37 E HN 0.126 nan 8.360 nan 0.000 0.417 38 P HA -0.091 nan 4.420 nan 0.000 0.222 38 P C 1.123 178.363 177.300 -0.099 0.000 1.147 38 P CA 0.799 63.799 63.100 -0.166 0.000 0.790 38 P CB 0.353 31.987 31.700 -0.111 0.000 0.780 39 G N -0.331 108.401 108.800 -0.114 0.000 2.985 39 G HA2 0.144 4.138 3.960 0.056 0.000 0.209 39 G HA3 0.144 4.138 3.960 0.056 0.000 0.209 39 G C 0.298 175.188 174.900 -0.017 0.000 1.165 39 G CA 0.038 45.105 45.100 -0.056 0.000 0.776 39 G HN 0.168 nan 8.290 nan 0.000 0.541 40 V N 1.099 121.018 119.914 0.008 0.000 2.328 40 V HA 0.291 4.445 4.120 0.056 0.000 0.278 40 V C 0.234 176.512 176.094 0.307 0.000 1.021 40 V CA -1.201 61.194 62.300 0.159 0.000 0.838 40 V CB 1.351 33.358 31.823 0.306 0.000 0.999 40 V HN 0.208 nan 8.190 nan 0.000 0.447 41 K N 4.855 125.352 120.400 0.162 0.000 2.237 41 K HA 0.515 4.868 4.320 0.056 0.000 0.270 41 K C -0.975 175.666 176.600 0.067 0.000 1.015 41 K CA -0.422 55.944 56.287 0.131 0.000 0.949 41 K CB 0.680 33.219 32.500 0.065 0.000 0.976 41 K HN 0.582 nan 8.250 nan 0.000 0.472 42 L N 3.423 124.660 121.223 0.022 0.000 2.322 42 L HA 0.326 4.700 4.340 0.056 0.000 0.281 42 L C -0.333 176.446 176.870 -0.150 0.000 1.014 42 L CA -0.518 54.196 54.840 -0.209 0.000 0.815 42 L CB 1.737 43.572 42.059 -0.372 0.000 1.247 42 L HN 0.746 nan 8.230 nan 0.000 0.421 43 E N 3.557 123.625 120.200 -0.221 0.000 2.256 43 E HA 0.306 4.689 4.350 0.056 0.000 0.243 43 E C -1.189 175.342 176.600 -0.115 0.000 0.925 43 E CA -0.703 55.651 56.400 -0.078 0.000 0.748 43 E CB 0.648 30.325 29.700 -0.039 0.000 1.206 43 E HN 0.299 nan 8.360 nan 0.000 0.428 44 F N 2.332 122.281 119.950 -0.000 0.000 2.543 44 F HA 0.119 4.684 4.527 0.064 0.000 0.375 44 F C 0.833 176.644 175.800 0.019 0.000 1.075 44 F CA 0.438 58.445 58.000 0.011 0.000 1.225 44 F CB 0.983 39.996 39.000 0.021 0.000 1.099 44 F HN 0.190 nan 8.300 nan 0.000 0.561 45 T N 2.228 116.886 114.554 0.174 0.000 2.932 45 T HA 0.274 4.657 4.350 0.056 0.000 0.289 45 T C -1.113 173.680 174.700 0.156 0.000 1.039 45 T CA -0.854 61.322 62.100 0.126 0.000 1.024 45 T CB 1.412 70.321 68.868 0.069 0.000 1.090 45 T HN 0.249 nan 8.240 nan 0.000 0.496 46 D N 1.179 121.651 120.400 0.119 0.000 2.359 46 D HA 0.466 5.139 4.640 0.056 0.000 0.230 46 D C -1.430 174.963 176.300 0.156 0.000 1.118 46 D CA 0.074 54.130 54.000 0.093 0.000 0.844 46 D CB 0.543 41.360 40.800 0.028 0.000 1.059 46 D HN 0.407 nan 8.370 nan 0.000 0.493 47 W N 3.081 124.349 121.300 -0.053 0.000 3.097 47 W HA 0.349 5.047 4.660 0.064 0.000 0.335 47 W C -1.773 174.708 176.519 -0.063 0.000 1.114 47 W CA -0.823 56.478 57.345 -0.073 0.000 1.231 47 W CB 1.459 30.864 29.460 -0.093 0.000 1.388 47 W HN 0.108 nan 8.180 nan 0.000 0.485 48 D N 2.531 122.408 120.400 -0.871 0.000 2.481 48 D HA 0.203 4.876 4.640 0.056 0.000 0.246 48 D C 1.050 176.655 176.300 -1.158 0.000 1.109 48 D CA -0.016 53.529 54.000 -0.759 0.000 0.845 48 D CB 1.982 42.587 40.800 -0.325 0.000 1.160 48 D HN 0.303 nan 8.370 nan 0.000 0.534 49 S N 2.860 117.907 115.700 -1.089 0.000 2.442 49 S HA -0.202 4.302 4.470 0.056 0.000 0.236 49 S C 1.652 175.734 174.600 -0.864 0.000 1.007 49 S CA 0.655 58.363 58.200 -0.819 0.000 0.965 49 S CB -0.544 62.617 63.200 -0.065 0.000 0.773 49 S HN 0.589 nan 8.310 nan 0.000 0.504 50 Y N 2.700 122.717 120.300 -0.472 0.000 2.439 50 Y HA 0.036 4.620 4.550 0.056 0.000 0.292 50 Y C 2.434 178.132 175.900 -0.335 0.000 1.130 50 Y CA 1.008 58.896 58.100 -0.353 0.000 1.254 50 Y CB 0.084 38.579 38.460 0.058 0.000 1.000 50 Y HN 0.573 nan 8.280 nan 0.000 0.554 51 S N -2.226 113.353 115.700 -0.202 0.000 2.960 51 S HA 0.728 5.232 4.470 0.056 0.000 0.256 51 S C 0.023 174.515 174.600 -0.180 0.000 1.017 51 S CA -0.050 58.065 58.200 -0.143 0.000 1.144 51 S CB 0.203 63.362 63.200 -0.067 0.000 1.109 51 S HN 0.139 nan 8.310 nan 0.000 0.638 52 A N 0.713 123.365 122.820 -0.279 0.000 2.594 52 A HA 0.672 5.026 4.320 0.056 0.000 0.296 52 A C -1.833 175.752 177.584 0.003 0.000 1.061 52 A CA -0.647 51.300 52.037 -0.149 0.000 0.689 52 A CB 0.966 19.866 19.000 -0.166 0.000 1.280 52 A HN 0.159 nan 8.150 nan 0.000 0.406 53 D N 1.219 121.671 120.400 0.086 0.000 2.340 53 D HA 0.511 5.185 4.640 0.056 0.000 0.251 53 D C -2.559 173.587 176.300 -0.257 0.000 1.080 53 D CA -1.187 52.755 54.000 -0.097 0.000 0.971 53 D CB 0.770 41.459 40.800 -0.186 0.000 1.137 53 D HN 0.167 nan 8.370 nan 0.000 0.475 54 P HA 0.161 nan 4.420 nan 0.000 0.266 54 P C -2.418 174.428 177.300 -0.757 0.000 1.215 54 P CA -0.653 61.641 63.100 -1.343 0.000 0.763 54 P CB 0.062 30.753 31.700 -1.683 0.000 0.806 55 P HA 0.039 nan 4.420 nan 0.000 0.271 55 P C 0.291 177.451 177.300 -0.232 0.000 1.218 55 P CA 0.151 63.081 63.100 -0.282 0.000 0.780 55 P CB 0.510 32.079 31.700 -0.218 0.000 0.901 56 D N 0.984 121.320 120.400 -0.107 0.000 2.190 56 D HA -0.183 4.491 4.640 0.056 0.000 0.200 56 D C 0.967 177.224 176.300 -0.071 0.000 0.992 56 D CA 1.539 55.503 54.000 -0.060 0.000 0.854 56 D CB -0.346 40.440 40.800 -0.024 0.000 0.936 56 D HN 0.529 nan 8.370 nan 0.000 0.462 57 D N -0.482 119.868 120.400 -0.083 0.000 2.340 57 D HA -0.010 4.663 4.640 0.056 0.000 0.217 57 D C 0.291 176.538 176.300 -0.089 0.000 1.081 57 D CA -0.355 53.605 54.000 -0.068 0.000 0.842 57 D CB -0.343 40.429 40.800 -0.047 0.000 0.934 57 D HN 0.099 nan 8.370 nan 0.000 0.511 58 L N 1.590 122.725 121.223 -0.145 0.000 2.268 58 L HA 0.239 4.613 4.340 0.056 0.000 0.289 58 L C 0.579 177.423 176.870 -0.043 0.000 1.064 58 L CA -0.048 54.697 54.840 -0.159 0.000 0.824 58 L CB 0.826 42.654 42.059 -0.385 0.000 1.202 58 L HN -0.223 nan 8.230 nan 0.000 0.433 59 D N 3.272 123.644 120.400 -0.047 0.000 2.103 59 D HA -0.014 4.660 4.640 0.056 0.000 0.199 59 D C 0.117 176.348 176.300 -0.116 0.000 0.978 59 D CA 1.246 55.213 54.000 -0.056 0.000 0.829 59 D CB 0.339 41.090 40.800 -0.082 0.000 0.981 59 D HN 0.305 nan 8.370 nan 0.000 0.464 60 V N 0.801 120.621 119.914 -0.157 0.000 2.789 60 V HA 0.482 4.635 4.120 0.056 0.000 0.311 60 V C -0.838 175.136 176.094 -0.199 0.000 1.073 60 V CA -0.928 61.176 62.300 -0.327 0.000 0.921 60 V CB 2.025 33.684 31.823 -0.273 0.000 1.009 60 V HN 0.083 nan 8.190 nan 0.000 0.426 61 F N 1.951 121.828 119.950 -0.122 0.000 2.693 61 F HA 0.868 5.433 4.527 0.063 0.000 0.309 61 F C -1.138 174.742 175.800 0.132 0.000 1.129 61 F CA -1.312 56.655 58.000 -0.056 0.000 0.948 61 F CB 1.428 40.186 39.000 -0.404 0.000 1.315 61 F HN 0.172 nan 8.300 nan 0.000 0.447 62 V N 2.962 123.178 119.914 0.503 0.000 2.398 62 V HA 0.742 4.896 4.120 0.056 0.000 0.286 62 V C -0.320 176.230 176.094 0.759 0.000 1.026 62 V CA -0.600 61.981 62.300 0.469 0.000 0.868 62 V CB 1.236 33.267 31.823 0.347 0.000 0.982 62 V HN 0.837 nan 8.190 nan 0.000 0.443 63 L N 0.950 122.576 121.223 0.672 0.000 2.333 63 L HA 0.781 5.155 4.340 0.056 0.000 0.263 63 L C -0.362 176.788 176.870 0.467 0.000 1.014 63 L CA -0.648 54.638 54.840 0.742 0.000 0.820 63 L CB 1.705 44.358 42.059 0.991 0.000 1.352 63 L HN 0.467 nan 8.230 nan 0.000 0.421 64 D N 0.508 121.203 120.400 0.492 0.000 2.351 64 D HA 0.124 4.798 4.640 0.056 0.000 0.251 64 D C 0.484 176.886 176.300 0.170 0.000 1.137 64 D CA 0.087 54.261 54.000 0.290 0.000 0.879 64 D CB 1.824 42.832 40.800 0.347 0.000 1.181 64 D HN 0.730 nan 8.370 nan 0.000 0.448 65 S N 2.980 118.740 115.700 0.099 0.000 2.537 65 S HA -0.142 4.362 4.470 0.056 0.000 0.240 65 S C 1.864 176.371 174.600 -0.156 0.000 0.981 65 S CA 0.370 58.588 58.200 0.029 0.000 0.948 65 S CB -0.412 62.819 63.200 0.053 0.000 0.759 65 S HN 0.703 nan 8.310 nan 0.000 0.531 66 I N -2.594 117.763 120.570 -0.354 0.000 2.493 66 I HA -0.059 4.145 4.170 0.056 0.000 0.254 66 I C 1.269 176.961 176.117 -0.709 0.000 1.160 66 I CA 1.456 62.354 61.300 -0.670 0.000 1.445 66 I CB -0.464 37.004 38.000 -0.887 0.000 1.086 66 I HN 0.076 nan 8.210 nan 0.000 0.433 67 F N 0.523 120.287 119.950 -0.311 0.000 2.765 67 F HA 0.187 4.747 4.527 0.055 0.000 0.302 67 F C 1.894 177.373 175.800 -0.534 0.000 1.111 67 F CA -0.039 57.656 58.000 -0.508 0.000 1.359 67 F CB -0.463 38.088 39.000 -0.747 0.000 1.097 67 F HN 0.069 nan 8.300 nan 0.000 0.577 68 L N -0.004 121.164 121.223 -0.092 0.000 1.990 68 L HA -0.245 4.128 4.340 0.056 0.000 0.213 68 L C 2.424 179.303 176.870 0.015 0.000 1.072 68 L CA 1.912 56.783 54.840 0.052 0.000 0.755 68 L CB -1.096 41.016 42.059 0.088 0.000 0.889 68 L HN 0.005 nan 8.230 nan 0.000 0.432 69 S N -1.395 114.286 115.700 -0.032 0.000 2.370 69 S HA -0.290 4.214 4.470 0.056 0.000 0.226 69 S C 1.939 176.559 174.600 0.034 0.000 1.033 69 S CA 1.447 59.636 58.200 -0.018 0.000 1.011 69 S CB -0.760 62.418 63.200 -0.036 0.000 0.852 69 S HN 0.720 nan 8.310 nan 0.000 0.457 70 H N 0.085 119.120 119.070 -0.059 0.000 2.293 70 H HA -0.110 4.481 4.556 0.058 0.000 0.300 70 H C 1.829 177.279 175.328 0.203 0.000 1.082 70 H CA 1.728 57.787 56.048 0.018 0.000 1.308 70 H CB -0.212 29.526 29.762 -0.040 0.000 1.375 70 H HN 0.354 nan 8.280 nan 0.000 0.495 71 F N 0.779 120.697 119.950 -0.054 0.000 2.126 71 F HA -0.169 4.393 4.527 0.058 0.000 0.299 71 F C 2.804 178.609 175.800 0.009 0.000 1.096 71 F CA 0.706 58.715 58.000 0.016 0.000 1.255 71 F CB -1.132 37.955 39.000 0.146 0.000 0.997 71 F HN 0.037 nan 8.300 nan 0.000 0.479 72 V N 0.226 120.189 119.914 0.080 0.000 2.270 72 V HA -0.261 3.893 4.120 0.056 0.000 0.245 72 V C 2.021 178.023 176.094 -0.153 0.000 1.043 72 V CA 2.139 64.302 62.300 -0.227 0.000 1.014 72 V CB -0.621 30.909 31.823 -0.488 0.000 0.645 72 V HN 0.149 nan 8.190 nan 0.000 0.447 73 D N 0.508 120.864 120.400 -0.074 0.000 2.218 73 D HA -0.082 4.592 4.640 0.056 0.000 0.204 73 D C 1.931 178.205 176.300 -0.043 0.000 0.976 73 D CA 1.423 55.400 54.000 -0.038 0.000 0.853 73 D CB -0.234 40.574 40.800 0.013 0.000 0.939 73 D HN 0.471 nan 8.370 nan 0.000 0.481 74 A N -0.281 122.500 122.820 -0.065 0.000 2.208 74 A HA 0.396 4.749 4.320 0.056 0.000 0.209 74 A C 1.761 179.145 177.584 -0.333 0.000 1.161 74 A CA 0.945 52.868 52.037 -0.190 0.000 0.782 74 A CB -0.248 18.605 19.000 -0.245 0.000 0.816 74 A HN 0.227 nan 8.150 nan 0.000 0.477 75 G N -2.266 106.424 108.800 -0.184 0.000 2.147 75 G HA2 -0.327 3.667 3.960 0.056 0.000 0.244 75 G HA3 -0.327 3.667 3.960 0.056 0.000 0.244 75 G C 0.424 175.250 174.900 -0.122 0.000 1.005 75 G CA 0.643 45.660 45.100 -0.138 0.000 0.713 75 G HN 0.449 nan 8.290 nan 0.000 0.515 76 Y N -0.384 119.913 120.300 -0.006 0.000 2.365 76 Y HA 0.379 4.961 4.550 0.053 0.000 0.293 76 Y C 2.037 177.971 175.900 0.057 0.000 1.119 76 Y CA 0.669 58.756 58.100 -0.022 0.000 1.203 76 Y CB 0.196 38.590 38.460 -0.110 0.000 1.026 76 Y HN 0.342 nan 8.280 nan 0.000 0.549 77 L N 0.260 121.653 121.223 0.284 0.000 2.344 77 L HA 0.373 4.746 4.340 0.056 0.000 0.272 77 L C -0.947 176.111 176.870 0.313 0.000 1.035 77 L CA -1.124 53.907 54.840 0.320 0.000 0.807 77 L CB 1.425 43.749 42.059 0.441 0.000 1.237 77 L HN -0.131 nan 8.230 nan 0.000 0.442 78 L N 4.681 125.989 121.223 0.142 0.000 2.280 78 L HA 0.524 4.898 4.340 0.056 0.000 0.287 78 L C -2.211 174.508 176.870 -0.253 0.000 1.023 78 L CA -1.742 53.068 54.840 -0.051 0.000 0.819 78 L CB 1.110 43.059 42.059 -0.185 0.000 1.212 78 L HN 0.276 nan 8.230 nan 0.000 0.420 79 P HA 0.098 nan 4.420 nan 0.000 0.272 79 P C -1.158 175.867 177.300 -0.458 0.000 1.223 79 P CA 0.043 62.711 63.100 -0.721 0.000 0.784 79 P CB 0.411 31.612 31.700 -0.831 0.000 0.923 80 F N 0.760 120.537 119.950 -0.288 0.000 2.385 80 F HA 0.413 4.977 4.527 0.061 0.000 0.360 80 F C 1.496 177.217 175.800 -0.132 0.000 1.122 80 F CA 0.021 57.928 58.000 -0.156 0.000 1.090 80 F CB 0.851 39.785 39.000 -0.109 0.000 1.150 80 F HN 0.288 nan 8.300 nan 0.000 0.472 81 G N 0.822 109.642 108.800 0.033 0.000 2.572 81 G HA2 0.269 4.263 3.960 0.056 0.000 0.261 81 G HA3 0.269 4.263 3.960 0.056 0.000 0.261 81 G C 0.883 175.813 174.900 0.050 0.000 1.197 81 G CA -0.108 45.001 45.100 0.015 0.000 0.870 81 G HN 0.723 nan 8.290 nan 0.000 0.548 82 S N -0.526 115.191 115.700 0.029 0.000 2.440 82 S HA -0.203 4.300 4.470 0.056 0.000 0.238 82 S C 1.862 176.481 174.600 0.032 0.000 1.010 82 S CA 1.696 59.912 58.200 0.027 0.000 0.972 82 S CB -0.304 62.905 63.200 0.016 0.000 0.774 82 S HN 0.706 nan 8.310 nan 0.000 0.501 83 Q N 1.023 120.841 119.800 0.031 0.000 2.123 83 Q HA -0.053 4.321 4.340 0.056 0.000 0.199 83 Q C 0.909 176.939 176.000 0.050 0.000 0.966 83 Q CA 1.319 57.140 55.803 0.030 0.000 0.845 83 Q CB -0.214 28.534 28.738 0.017 0.000 0.907 83 Q HN 0.665 nan 8.270 nan 0.000 0.439 84 D N 0.173 120.621 120.400 0.079 0.000 2.324 84 D HA 0.086 4.760 4.640 0.056 0.000 0.235 84 D C 0.046 176.466 176.300 0.199 0.000 1.095 84 D CA 0.502 54.587 54.000 0.142 0.000 0.871 84 D CB 0.284 41.178 40.800 0.157 0.000 0.906 84 D HN 0.256 nan 8.370 nan 0.000 0.522 85 I N 1.389 122.019 120.570 0.101 0.000 2.389 85 I HA 0.130 4.334 4.170 0.056 0.000 0.288 85 I C -0.358 175.768 176.117 0.015 0.000 0.999 85 I CA -0.874 60.443 61.300 0.028 0.000 1.129 85 I CB 1.698 39.684 38.000 -0.025 0.000 1.288 85 I HN -0.402 nan 8.210 nan 0.000 0.444 86 D N 6.560 126.965 120.400 0.007 0.000 2.277 86 D HA 0.151 4.824 4.640 0.056 0.000 0.249 86 D C 0.016 176.314 176.300 -0.002 0.000 1.134 86 D CA 0.062 54.069 54.000 0.012 0.000 0.863 86 D CB 1.045 41.859 40.800 0.024 0.000 1.143 86 D HN 0.432 nan 8.370 nan 0.000 0.458 87 Q N 0.829 120.632 119.800 0.005 0.000 2.439 87 Q HA -0.277 4.096 4.340 0.056 0.000 0.325 87 Q C 0.734 176.734 176.000 0.000 0.000 1.372 87 Q CA 0.465 56.272 55.803 0.007 0.000 0.909 87 Q CB -1.228 27.517 28.738 0.013 0.000 1.167 87 Q HN 0.608 nan 8.270 nan 0.000 0.418 88 A N 1.212 124.028 122.820 -0.007 0.000 2.024 88 A HA -0.234 4.119 4.320 0.056 0.000 0.220 88 A C 2.016 179.601 177.584 0.000 0.000 1.164 88 A CA 1.643 53.669 52.037 -0.017 0.000 0.643 88 A CB -0.217 18.772 19.000 -0.018 0.000 0.806 88 A HN 0.693 nan 8.150 nan 0.000 0.451 89 E N 0.347 120.558 120.200 0.018 0.000 2.338 89 E HA -0.206 4.177 4.350 0.056 0.000 0.197 89 E C 0.951 177.601 176.600 0.083 0.000 1.007 89 E CA 1.550 57.974 56.400 0.039 0.000 0.849 89 E CB -0.414 29.304 29.700 0.031 0.000 0.774 89 E HN 0.616 nan 8.360 nan 0.000 0.506 90 D N 0.346 120.795 120.400 0.081 0.000 2.354 90 D HA 0.017 4.691 4.640 0.056 0.000 0.209 90 D C 0.092 176.445 176.300 0.089 0.000 1.015 90 D CA 0.012 54.101 54.000 0.149 0.000 0.867 90 D CB 0.533 41.391 40.800 0.097 0.000 0.933 90 D HN -0.065 nan 8.370 nan 0.000 0.520 91 V N 1.720 121.632 119.914 -0.003 0.000 2.686 91 V HA 0.111 4.265 4.120 0.056 0.000 0.295 91 V C 0.713 176.712 176.094 -0.158 0.000 1.055 91 V CA -0.601 61.638 62.300 -0.103 0.000 1.050 91 V CB 1.300 33.060 31.823 -0.105 0.000 0.984 91 V HN 0.109 nan 8.190 nan 0.000 0.482 92 L N 7.236 128.278 121.223 -0.300 0.000 2.534 92 L HA 0.079 4.453 4.340 0.056 0.000 0.271 92 L C -1.183 175.550 176.870 -0.230 0.000 1.178 92 L CA -0.768 53.882 54.840 -0.316 0.000 0.907 92 L CB 0.496 42.290 42.059 -0.442 0.000 1.164 92 L HN 0.515 nan 8.230 nan 0.000 0.482 93 P HA -0.278 nan 4.420 nan 0.000 0.216 93 P C 1.403 178.691 177.300 -0.021 0.000 1.157 93 P CA 1.622 64.716 63.100 -0.010 0.000 0.880 93 P CB 0.002 31.739 31.700 0.061 0.000 0.791 94 F N -0.896 118.995 119.950 -0.098 0.000 2.293 94 F HA 0.035 4.597 4.527 0.059 0.000 0.300 94 F C 1.958 177.694 175.800 -0.106 0.000 1.086 94 F CA 0.976 58.902 58.000 -0.123 0.000 1.375 94 F CB -1.346 37.550 39.000 -0.173 0.000 1.045 94 F HN -0.154 nan 8.300 nan 0.000 0.516 95 A N 1.252 123.553 122.820 -0.864 0.000 1.872 95 A HA -0.033 4.321 4.320 0.056 0.000 0.214 95 A C 2.126 179.542 177.584 -0.279 0.000 1.187 95 A CA 1.420 53.055 52.037 -0.670 0.000 0.614 95 A CB -1.232 17.340 19.000 -0.714 0.000 0.826 95 A HN 0.454 nan 8.150 nan 0.000 0.442 96 L N -0.466 120.624 121.223 -0.221 0.000 2.083 96 L HA -0.176 4.198 4.340 0.056 0.000 0.209 96 L C 2.437 179.271 176.870 -0.060 0.000 1.083 96 L CA 2.551 57.318 54.840 -0.121 0.000 0.752 96 L CB -0.691 41.310 42.059 -0.096 0.000 0.899 96 L HN 0.474 nan 8.230 nan 0.000 0.433 97 Q N -0.505 119.269 119.800 -0.043 0.000 2.119 97 Q HA -0.044 4.330 4.340 0.056 0.000 0.201 97 Q C 2.053 178.072 176.000 0.032 0.000 0.972 97 Q CA 1.683 57.490 55.803 0.006 0.000 0.847 97 Q CB -0.751 27.998 28.738 0.018 0.000 0.903 97 Q HN 0.506 nan 8.270 nan 0.000 0.433 98 G N -0.832 107.981 108.800 0.023 0.000 2.625 98 G HA2 -0.024 3.969 3.960 0.056 0.000 0.214 98 G HA3 -0.024 3.969 3.960 0.056 0.000 0.214 98 G C 1.007 175.947 174.900 0.066 0.000 1.132 98 G CA 0.606 45.746 45.100 0.068 0.000 0.782 98 G HN 0.420 nan 8.290 nan 0.000 0.538 99 A N -0.373 122.472 122.820 0.042 0.000 2.345 99 A HA 0.397 4.751 4.320 0.056 0.000 0.225 99 A C 0.979 178.641 177.584 0.130 0.000 1.243 99 A CA -0.111 51.969 52.037 0.071 0.000 0.875 99 A CB 0.173 19.181 19.000 0.013 0.000 0.929 99 A HN 0.290 nan 8.150 nan 0.000 0.502 100 K N 0.155 120.626 120.400 0.119 0.000 2.138 100 K HA 0.624 4.977 4.320 0.056 0.000 0.263 100 K C -0.389 176.314 176.600 0.171 0.000 0.965 100 K CA -0.504 55.877 56.287 0.156 0.000 0.868 100 K CB 1.774 34.337 32.500 0.104 0.000 1.083 100 K HN 0.273 nan 8.250 nan 0.000 0.443 101 R N 1.835 122.480 120.500 0.242 0.000 2.535 101 R HA 0.129 4.503 4.340 0.056 0.000 0.274 101 R C -1.028 175.401 176.300 0.216 0.000 1.090 101 R CA -0.375 55.829 56.100 0.173 0.000 0.930 101 R CB 0.777 31.124 30.300 0.078 0.000 1.223 101 R HN 0.726 nan 8.270 nan 0.000 0.441 102 N N 2.398 121.178 118.700 0.133 0.000 2.747 102 N HA -0.180 4.594 4.740 0.056 0.000 0.249 102 N C 0.447 176.036 175.510 0.132 0.000 1.107 102 N CA 1.724 54.850 53.050 0.127 0.000 0.707 102 N CB -1.253 37.324 38.487 0.149 0.000 1.054 102 N HN 1.099 nan 8.380 nan 0.000 0.555 103 G N -1.123 107.745 108.800 0.113 0.000 2.155 103 G HA2 -0.326 3.668 3.960 0.056 0.000 0.257 103 G HA3 -0.326 3.668 3.960 0.056 0.000 0.257 103 G C -0.242 174.710 174.900 0.086 0.000 0.983 103 G CA 0.897 46.048 45.100 0.086 0.000 0.676 103 G HN 0.608 nan 8.290 nan 0.000 0.528 104 E N -0.865 119.415 120.200 0.133 0.000 2.288 104 E HA 0.544 4.927 4.350 0.056 0.000 0.268 104 E C -0.335 176.317 176.600 0.085 0.000 0.885 104 E CA -1.104 55.329 56.400 0.056 0.000 0.767 104 E CB 2.700 32.365 29.700 -0.058 0.000 1.220 104 E HN 0.059 nan 8.360 nan 0.000 0.427 105 V N 2.856 122.775 119.914 0.008 0.000 2.455 105 V HA 0.009 4.163 4.120 0.056 0.000 0.273 105 V C -0.390 175.739 176.094 0.058 0.000 1.045 105 V CA 0.383 62.719 62.300 0.061 0.000 0.976 105 V CB -0.079 31.761 31.823 0.029 0.000 0.993 105 V HN 0.736 nan 8.190 nan 0.000 0.475 106 Y N 2.828 123.239 120.300 0.185 0.000 2.481 106 Y HA 0.551 5.137 4.550 0.061 0.000 0.247 106 Y C 1.105 177.178 175.900 0.289 0.000 1.151 106 Y CA 0.299 58.557 58.100 0.263 0.000 1.238 106 Y CB 1.195 39.770 38.460 0.192 0.000 1.179 106 Y HN 0.735 nan 8.280 nan 0.000 0.524 107 G N -0.037 108.887 108.800 0.207 0.000 2.703 107 G HA2 0.476 4.469 3.960 0.056 0.000 0.294 107 G HA3 0.476 4.469 3.960 0.056 0.000 0.294 107 G C -1.911 172.828 174.900 -0.268 0.000 1.451 107 G CA -0.822 44.289 45.100 0.018 0.000 0.869 107 G HN -0.038 nan 8.290 nan 0.000 0.516 108 L N 1.748 122.747 121.223 -0.373 0.000 2.262 108 L HA 0.328 4.702 4.340 0.056 0.000 0.288 108 L C -2.282 174.487 176.870 -0.168 0.000 1.035 108 L CA -1.812 52.816 54.840 -0.354 0.000 0.820 108 L CB 1.913 43.711 42.059 -0.434 0.000 1.204 108 L HN 0.196 nan 8.230 nan 0.000 0.424 109 P HA -0.051 nan 4.420 nan 0.000 0.260 109 P C -0.089 177.167 177.300 -0.073 0.000 1.185 109 P CA 0.492 63.529 63.100 -0.105 0.000 0.763 109 P CB 0.720 32.327 31.700 -0.154 0.000 0.776 110 Q N 3.641 123.422 119.800 -0.032 0.000 2.548 110 Q HA 0.189 4.563 4.340 0.056 0.000 0.230 110 Q C 0.063 176.090 176.000 0.046 0.000 0.899 110 Q CA 0.559 56.374 55.803 0.021 0.000 0.936 110 Q CB 0.496 29.271 28.738 0.061 0.000 1.114 110 Q HN 0.385 nan 8.270 nan 0.000 0.606 111 I N 1.632 122.208 120.570 0.010 0.000 2.582 111 I HA 0.364 4.568 4.170 0.056 0.000 0.292 111 I C -1.070 175.075 176.117 0.048 0.000 1.066 111 I CA -0.756 60.567 61.300 0.039 0.000 1.053 111 I CB 2.309 40.303 38.000 -0.010 0.000 1.241 111 I HN 0.038 nan 8.210 nan 0.000 0.421 112 L N 4.807 126.112 121.223 0.138 0.000 2.333 112 L HA 0.735 5.109 4.340 0.056 0.000 0.269 112 L C -0.842 176.216 176.870 0.314 0.000 1.010 112 L CA -0.647 54.342 54.840 0.248 0.000 0.818 112 L CB 2.185 44.411 42.059 0.279 0.000 1.306 112 L HN 0.672 nan 8.230 nan 0.000 0.430 113 C N 0.996 120.527 119.300 0.385 0.000 2.985 113 C HA 0.845 5.338 4.460 0.056 0.000 0.314 113 C C -0.545 174.564 174.990 0.199 0.000 1.215 113 C CA -0.112 59.043 59.018 0.228 0.000 1.414 113 C CB 1.788 29.498 27.740 -0.050 0.000 1.842 113 C HN 0.903 nan 8.230 nan 0.000 0.477 114 T N 3.533 118.145 114.554 0.096 0.000 2.957 114 T HA 0.395 4.778 4.350 0.056 0.000 0.336 114 T C -1.037 173.766 174.700 0.172 0.000 1.462 114 T CA -0.370 61.721 62.100 -0.015 0.000 1.073 114 T CB 1.033 69.529 68.868 -0.619 0.000 1.319 114 T HN 0.893 nan 8.240 nan 0.000 0.485 115 N N 1.966 120.751 118.700 0.142 0.000 2.508 115 N HA 0.608 5.382 4.740 0.056 0.000 0.264 115 N C -0.733 174.691 175.510 -0.142 0.000 1.216 115 N CA -0.246 52.793 53.050 -0.018 0.000 0.943 115 N CB 0.549 38.962 38.487 -0.123 0.000 1.113 115 N HN 0.381 nan 8.380 nan 0.000 0.447 116 L N 1.470 122.542 121.223 -0.253 0.000 2.350 116 L HA 0.454 4.827 4.340 0.056 0.000 0.260 116 L C -1.100 175.504 176.870 -0.445 0.000 1.015 116 L CA -1.067 53.556 54.840 -0.361 0.000 0.821 116 L CB 1.752 43.476 42.059 -0.558 0.000 1.370 116 L HN 0.354 nan 8.230 nan 0.000 0.416 117 L N 1.543 122.576 121.223 -0.318 0.000 2.268 117 L HA 0.457 4.830 4.340 0.056 0.000 0.289 117 L C -1.113 175.677 176.870 -0.133 0.000 1.064 117 L CA 0.440 55.174 54.840 -0.177 0.000 0.824 117 L CB 0.022 42.062 42.059 -0.032 0.000 1.202 117 L HN 0.176 nan 8.230 nan 0.000 0.433 118 F N 5.997 125.932 119.950 -0.025 0.000 2.408 118 F HA 0.547 5.107 4.527 0.055 0.000 0.344 118 F C -0.116 175.863 175.800 0.299 0.000 1.112 118 F CA -0.045 58.004 58.000 0.083 0.000 1.096 118 F CB 0.920 39.908 39.000 -0.021 0.000 1.129 118 F HN 0.513 nan 8.300 nan 0.000 0.486 119 Y N -0.206 120.395 120.300 0.501 0.000 2.644 119 Y HA 0.717 5.301 4.550 0.056 0.000 0.338 119 Y C -0.860 175.324 175.900 0.473 0.000 1.119 119 Y CA -2.043 56.360 58.100 0.506 0.000 1.060 119 Y CB 0.992 39.611 38.460 0.265 0.000 1.294 119 Y HN 0.349 nan 8.280 nan 0.000 0.472 120 R N 1.578 122.370 120.500 0.487 0.000 2.410 120 R HA 0.208 4.581 4.340 0.056 0.000 0.288 120 R C 0.999 177.431 176.300 0.220 0.000 1.051 120 R CA -0.653 55.608 56.100 0.268 0.000 1.021 120 R CB 1.577 31.983 30.300 0.177 0.000 1.032 120 R HN 0.962 nan 8.270 nan 0.000 0.481 121 K N 2.028 122.488 120.400 0.100 0.000 2.044 121 K HA -0.248 4.105 4.320 0.056 0.000 0.224 121 K C 1.524 178.201 176.600 0.129 0.000 1.056 121 K CA 2.387 58.716 56.287 0.070 0.000 0.962 121 K CB -0.497 32.024 32.500 0.035 0.000 0.730 121 K HN 0.827 nan 8.250 nan 0.000 0.453 122 G N 0.146 109.017 108.800 0.118 0.000 3.026 122 G HA2 -0.106 3.887 3.960 0.056 0.000 0.208 122 G HA3 -0.106 3.887 3.960 0.056 0.000 0.208 122 G C -0.007 174.965 174.900 0.120 0.000 1.169 122 G CA -0.008 45.154 45.100 0.103 0.000 0.788 122 G HN 0.359 nan 8.290 nan 0.000 0.533 123 D N 0.962 121.474 120.400 0.186 0.000 2.631 123 D HA 0.200 4.873 4.640 0.056 0.000 0.227 123 D C 1.902 178.269 176.300 0.112 0.000 1.146 123 D CA -0.312 53.785 54.000 0.161 0.000 1.009 123 D CB 0.005 40.939 40.800 0.224 0.000 1.057 123 D HN 0.127 nan 8.370 nan 0.000 0.509 124 L N 1.360 122.623 121.223 0.066 0.000 2.079 124 L HA -0.188 4.186 4.340 0.056 0.000 0.210 124 L C 2.368 179.191 176.870 -0.078 0.000 1.081 124 L CA 0.972 55.819 54.840 0.012 0.000 0.752 124 L CB -0.276 41.796 42.059 0.021 0.000 0.896 124 L HN 0.181 nan 8.230 nan 0.000 0.433 125 K N 0.082 120.446 120.400 -0.060 0.000 2.103 125 K HA -0.160 4.194 4.320 0.056 0.000 0.207 125 K C 1.945 178.456 176.600 -0.148 0.000 1.048 125 K CA 1.126 57.366 56.287 -0.079 0.000 0.930 125 K CB -0.091 32.384 32.500 -0.041 0.000 0.716 125 K HN 0.247 nan 8.250 nan 0.000 0.444 126 I N 0.280 120.719 120.570 -0.218 0.000 2.928 126 I HA -0.066 4.137 4.170 0.056 0.000 0.266 126 I C 2.273 177.978 176.117 -0.687 0.000 1.234 126 I CA 0.943 62.045 61.300 -0.331 0.000 1.483 126 I CB -1.347 36.522 38.000 -0.218 0.000 1.097 126 I HN 0.177 nan 8.210 nan 0.000 0.455 127 G N 1.444 109.750 108.800 -0.822 0.000 2.471 127 G HA2 -0.213 3.781 3.960 0.056 0.000 0.219 127 G HA3 -0.213 3.781 3.960 0.056 0.000 0.219 127 G C 1.393 176.109 174.900 -0.307 0.000 1.125 127 G CA 0.363 44.989 45.100 -0.791 0.000 0.775 127 G HN 0.640 nan 8.290 nan 0.000 0.548 128 Q N 0.019 119.690 119.800 -0.216 0.000 2.360 128 Q HA 0.241 4.614 4.340 0.056 0.000 0.202 128 Q C 0.073 176.015 176.000 -0.096 0.000 0.915 128 Q CA -0.098 55.636 55.803 -0.115 0.000 0.943 128 Q CB 0.176 28.868 28.738 -0.077 0.000 1.064 128 Q HN 0.155 nan 8.270 nan 0.000 0.511 129 V N 3.120 122.957 119.914 -0.128 0.000 2.479 129 V HA -0.020 4.134 4.120 0.056 0.000 0.281 129 V C 0.277 176.336 176.094 -0.059 0.000 1.031 129 V CA 0.342 62.594 62.300 -0.081 0.000 1.038 129 V CB 1.117 32.886 31.823 -0.089 0.000 0.981 129 V HN 0.310 nan 8.190 nan 0.000 0.478 130 D N 2.806 123.188 120.400 -0.030 0.000 2.423 130 D HA 0.106 4.780 4.640 0.056 0.000 0.212 130 D C 0.459 176.752 176.300 -0.012 0.000 1.060 130 D CA 0.414 54.402 54.000 -0.021 0.000 0.872 130 D CB 0.654 41.446 40.800 -0.013 0.000 1.012 130 D HN 0.788 nan 8.370 nan 0.000 0.503 131 N N -0.655 118.048 118.700 0.004 0.000 2.697 131 N HA 0.210 4.984 4.740 0.056 0.000 0.272 131 N C 0.912 176.418 175.510 -0.007 0.000 1.381 131 N CA -0.792 52.266 53.050 0.014 0.000 0.797 131 N CB 1.059 39.592 38.487 0.076 0.000 1.523 131 N HN -0.150 nan 8.380 nan 0.000 0.518 132 I N -3.472 117.053 120.570 -0.075 0.000 2.493 132 I HA -0.115 4.088 4.170 0.056 0.000 0.254 132 I C 0.848 176.849 176.117 -0.194 0.000 1.160 132 I CA 1.020 62.212 61.300 -0.180 0.000 1.445 132 I CB -0.440 37.375 38.000 -0.309 0.000 1.086 132 I HN 0.421 nan 8.210 nan 0.000 0.433 133 Y N 1.787 122.107 120.300 0.033 0.000 2.314 133 Y HA -0.043 4.540 4.550 0.056 0.000 0.293 133 Y C 2.572 178.527 175.900 0.091 0.000 1.129 133 Y CA 1.328 59.464 58.100 0.060 0.000 1.201 133 Y CB -0.402 38.069 38.460 0.019 0.000 0.999 133 Y HN 0.221 nan 8.280 nan 0.000 0.541 134 E N -0.086 120.217 120.200 0.172 0.000 2.152 134 E HA -0.146 4.238 4.350 0.056 0.000 0.192 134 E C 2.103 178.740 176.600 0.061 0.000 0.983 134 E CA 0.484 56.943 56.400 0.100 0.000 0.818 134 E CB -0.145 29.587 29.700 0.054 0.000 0.758 134 E HN 0.406 nan 8.360 nan 0.000 0.467 135 L N 0.208 121.458 121.223 0.046 0.000 2.056 135 L HA -0.193 4.180 4.340 0.056 0.000 0.207 135 L C 2.395 179.289 176.870 0.040 0.000 1.078 135 L CA 1.292 56.144 54.840 0.020 0.000 0.749 135 L CB -0.217 41.842 42.059 -0.000 0.000 0.901 135 L HN 0.228 nan 8.230 nan 0.000 0.433 136 Y N 1.049 121.332 120.300 -0.028 0.000 2.224 136 Y HA -0.279 4.304 4.550 0.056 0.000 0.289 136 Y C 2.473 178.381 175.900 0.013 0.000 1.146 136 Y CA 1.726 59.818 58.100 -0.014 0.000 1.182 136 Y CB -0.090 38.362 38.460 -0.013 0.000 0.983 136 Y HN 0.057 nan 8.280 nan 0.000 0.524 137 K N -0.344 120.077 120.400 0.035 0.000 2.280 137 K HA -0.131 4.223 4.320 0.056 0.000 0.202 137 K C 1.794 178.337 176.600 -0.094 0.000 1.047 137 K CA 0.996 57.266 56.287 -0.028 0.000 0.942 137 K CB 0.073 32.610 32.500 0.062 0.000 0.739 137 K HN 0.201 nan 8.250 nan 0.000 0.457 138 K N 0.469 120.818 120.400 -0.085 0.000 2.141 138 K HA 0.060 4.414 4.320 0.056 0.000 0.202 138 K C 2.118 178.665 176.600 -0.089 0.000 1.045 138 K CA 0.873 57.118 56.287 -0.070 0.000 0.971 138 K CB 0.110 32.584 32.500 -0.042 0.000 0.795 138 K HN 0.256 nan 8.250 nan 0.000 0.459 139 I N -2.662 117.841 120.570 -0.112 0.000 3.462 139 I HA 0.259 4.462 4.170 0.056 0.000 0.290 139 I C 0.974 176.971 176.117 -0.199 0.000 1.236 139 I CA 0.339 61.580 61.300 -0.099 0.000 1.418 139 I CB -0.125 37.858 38.000 -0.029 0.000 1.102 139 I HN 0.114 nan 8.210 nan 0.000 0.441 140 G N 1.609 110.145 108.800 -0.441 0.000 2.645 140 G HA2 -0.237 3.757 3.960 0.056 0.000 0.246 140 G HA3 -0.237 3.757 3.960 0.056 0.000 0.246 140 G C -0.158 174.525 174.900 -0.361 0.000 1.322 140 G CA -0.018 44.653 45.100 -0.716 0.000 0.898 140 G HN 0.388 nan 8.290 nan 0.000 0.573 141 T N 0.464 114.887 114.554 -0.218 0.000 2.897 141 T HA 0.507 4.890 4.350 0.056 0.000 0.294 141 T C 1.005 175.438 174.700 -0.445 0.000 1.004 141 T CA 0.714 62.736 62.100 -0.131 0.000 1.106 141 T CB 1.331 70.162 68.868 -0.062 0.000 0.949 141 T HN 1.332 nan 8.240 nan 0.000 0.520 142 S N 1.227 116.778 115.700 -0.249 0.000 2.572 142 S HA 0.048 4.551 4.470 0.056 0.000 0.279 142 S C 0.191 174.583 174.600 -0.346 0.000 1.341 142 S CA -0.087 57.979 58.200 -0.223 0.000 1.043 142 S CB 0.081 63.238 63.200 -0.073 0.000 0.887 142 S HN 0.829 nan 8.310 nan 0.000 0.516 143 H N 1.431 120.508 119.070 0.012 0.000 2.567 143 H HA 0.451 5.041 4.556 0.056 0.000 0.267 143 H C -0.348 174.979 175.328 -0.003 0.000 1.148 143 H CA -0.199 55.853 56.048 0.007 0.000 1.031 143 H CB 0.728 30.491 29.762 0.001 0.000 1.691 143 H HN 0.433 nan 8.280 nan 0.000 0.588 144 S N 0.031 115.768 115.700 0.061 0.000 2.535 144 S HA 0.144 4.648 4.470 0.056 0.000 0.272 144 S C -0.084 174.514 174.600 -0.002 0.000 1.149 144 S CA -0.656 57.559 58.200 0.025 0.000 0.888 144 S CB 1.381 64.586 63.200 0.008 0.000 1.110 144 S HN 0.246 nan 8.310 nan 0.000 0.463 145 E N 1.846 122.040 120.200 -0.009 0.000 2.474 145 E HA 0.051 4.434 4.350 0.056 0.000 0.195 145 E C 0.477 177.049 176.600 -0.047 0.000 1.039 145 E CA 0.011 56.402 56.400 -0.016 0.000 0.881 145 E CB 0.440 30.139 29.700 -0.003 0.000 0.970 145 E HN 0.792 nan 8.360 nan 0.000 0.486 146 Q N 0.643 120.400 119.800 -0.071 0.000 2.395 146 Q HA 0.178 4.551 4.340 0.056 0.000 0.271 146 Q C -0.121 175.758 176.000 -0.202 0.000 1.026 146 Q CA 0.472 56.201 55.803 -0.123 0.000 0.900 146 Q CB 0.648 29.312 28.738 -0.123 0.000 1.266 146 Q HN 0.000 nan 8.270 nan 0.000 0.430 147 I N 3.582 123.975 120.570 -0.295 0.000 2.382 147 I HA 0.361 4.565 4.170 0.056 0.000 0.286 147 I C -1.874 173.811 176.117 -0.720 0.000 1.002 147 I CA -2.229 58.757 61.300 -0.523 0.000 1.135 147 I CB 1.427 39.092 38.000 -0.559 0.000 1.288 147 I HN 0.717 nan 8.210 nan 0.000 0.448 148 P HA 0.519 nan 4.420 nan 0.000 0.284 148 P C -2.793 174.242 177.300 -0.441 0.000 1.292 148 P CA -1.871 60.645 63.100 -0.973 0.000 0.800 148 P CB 0.131 30.974 31.700 -1.427 0.000 1.188 149 P HA 0.167 nan 4.420 nan 0.000 0.270 149 P C -2.288 174.941 177.300 -0.118 0.000 1.227 149 P CA -0.471 62.560 63.100 -0.115 0.000 0.788 149 P CB -1.135 30.557 31.700 -0.015 0.000 0.926 150 P HA 0.048 nan 4.420 nan 0.000 0.271 150 P C -0.575 176.692 177.300 -0.055 0.000 1.233 150 P CA -0.189 62.869 63.100 -0.071 0.000 0.789 150 P CB 0.182 31.858 31.700 -0.040 0.000 0.951 151 Q N 2.077 121.838 119.800 -0.066 0.000 2.283 151 Q HA -0.122 4.252 4.340 0.056 0.000 0.301 151 Q C 0.329 176.308 176.000 -0.035 0.000 1.063 151 Q CA 0.383 56.147 55.803 -0.064 0.000 0.952 151 Q CB -0.599 28.097 28.738 -0.070 0.000 1.166 151 Q HN 0.326 nan 8.270 nan 0.000 0.381 152 N N 2.301 120.982 118.700 -0.031 0.000 2.708 152 N HA -0.223 4.551 4.740 0.056 0.000 0.249 152 N C -1.749 173.783 175.510 0.038 0.000 1.097 152 N CA 1.578 54.631 53.050 0.005 0.000 0.710 152 N CB -0.403 38.079 38.487 -0.007 0.000 1.032 152 N HN 0.608 nan 8.380 nan 0.000 0.551 153 K N -0.268 120.158 120.400 0.043 0.000 2.507 153 K HA 0.613 4.966 4.320 0.056 0.000 0.252 153 K C 0.413 177.049 176.600 0.059 0.000 0.943 153 K CA -0.246 56.068 56.287 0.045 0.000 0.808 153 K CB 1.483 34.000 32.500 0.028 0.000 1.142 153 K HN 0.344 nan 8.250 nan 0.000 0.426 154 G N 1.482 110.316 108.800 0.058 0.000 2.760 154 G HA2 -0.210 3.784 3.960 0.056 0.000 0.246 154 G HA3 -0.210 3.784 3.960 0.056 0.000 0.246 154 G C -1.632 173.334 174.900 0.110 0.000 1.359 154 G CA -0.758 44.376 45.100 0.056 0.000 0.861 154 G HN 0.468 nan 8.290 nan 0.000 0.541 155 L N -0.479 120.801 121.223 0.096 0.000 2.309 155 L HA 0.837 5.210 4.340 0.056 0.000 0.282 155 L C -0.044 176.918 176.870 0.153 0.000 1.036 155 L CA -0.796 54.117 54.840 0.121 0.000 0.806 155 L CB 1.380 43.484 42.059 0.075 0.000 1.220 155 L HN 0.627 nan 8.230 nan 0.000 0.429 156 L N 6.834 128.187 121.223 0.216 0.000 2.287 156 L HA 0.596 4.969 4.340 0.056 0.000 0.287 156 L C -0.657 176.397 176.870 0.308 0.000 1.022 156 L CA -0.248 54.758 54.840 0.276 0.000 0.814 156 L CB 1.407 43.642 42.059 0.294 0.000 1.217 156 L HN 0.650 nan 8.230 nan 0.000 0.420 157 I N 3.322 124.015 120.570 0.205 0.000 2.743 157 I HA 0.256 4.460 4.170 0.056 0.000 0.292 157 I C -1.276 174.884 176.117 0.071 0.000 1.343 157 I CA -0.574 60.793 61.300 0.112 0.000 1.038 157 I CB 2.270 40.279 38.000 0.015 0.000 1.311 157 I HN 0.487 nan 8.210 nan 0.000 0.426 158 N N 7.864 126.568 118.700 0.007 0.000 2.406 158 N HA 0.381 5.154 4.740 0.056 0.000 0.251 158 N C -0.492 174.990 175.510 -0.047 0.000 1.069 158 N CA 0.081 53.112 53.050 -0.031 0.000 0.947 158 N CB 0.752 39.177 38.487 -0.103 0.000 1.111 158 N HN 0.676 nan 8.380 nan 0.000 0.497 159 M N 1.778 121.373 119.600 -0.009 0.000 2.504 159 M HA 0.305 4.818 4.480 0.056 0.000 0.370 159 M C 0.119 176.418 176.300 -0.002 0.000 1.110 159 M CA -0.454 54.843 55.300 -0.005 0.000 0.938 159 M CB 0.792 33.398 32.600 0.009 0.000 1.460 159 M HN 0.422 nan 8.290 nan 0.000 0.535 160 A N 0.797 123.607 122.820 -0.016 0.000 2.351 160 A HA 0.725 5.079 4.320 0.056 0.000 0.257 160 A C 0.760 178.316 177.584 -0.047 0.000 1.087 160 A CA 0.434 52.455 52.037 -0.028 0.000 0.798 160 A CB -0.011 18.962 19.000 -0.045 0.000 1.033 160 A HN 0.643 nan 8.150 nan 0.000 0.488 161 G N -0.004 108.770 108.800 -0.043 0.000 3.039 161 G HA2 0.266 4.260 3.960 0.056 0.000 0.686 161 G HA3 0.266 4.260 3.960 0.056 0.000 0.686 161 G C 0.754 175.646 174.900 -0.013 0.000 1.066 161 G CA 0.009 45.082 45.100 -0.045 0.000 0.774 161 G HN 1.785 nan 8.290 nan 0.000 0.591 162 G N 0.330 109.128 108.800 -0.004 0.000 2.408 162 G HA2 0.035 4.028 3.960 0.056 0.000 0.217 162 G HA3 0.035 4.028 3.960 0.056 0.000 0.217 162 G C 1.797 176.734 174.900 0.062 0.000 1.150 162 G CA 2.280 47.389 45.100 0.015 0.000 0.776 162 G HN 1.158 nan 8.290 nan 0.000 0.542 163 T N 0.818 115.425 114.554 0.087 0.000 2.867 163 T HA -0.069 4.315 4.350 0.056 0.000 0.268 163 T C 2.634 177.444 174.700 0.183 0.000 1.057 163 T CA 1.620 63.825 62.100 0.176 0.000 1.136 163 T CB -0.331 68.687 68.868 0.250 0.000 0.874 163 T HN 0.263 nan 8.240 nan 0.000 0.466 164 T N 2.095 116.705 114.554 0.093 0.000 2.674 164 T HA -0.069 4.314 4.350 0.056 0.000 0.265 164 T C 2.039 176.818 174.700 0.131 0.000 1.039 164 T CA 1.091 63.247 62.100 0.093 0.000 1.150 164 T CB -0.156 68.716 68.868 0.007 0.000 0.864 164 T HN 0.426 nan 8.240 nan 0.000 0.427 165 K N 1.211 121.671 120.400 0.099 0.000 2.032 165 K HA -0.007 4.347 4.320 0.056 0.000 0.209 165 K C 2.677 179.389 176.600 0.186 0.000 1.048 165 K CA 1.267 57.620 56.287 0.110 0.000 0.927 165 K CB -0.343 32.196 32.500 0.065 0.000 0.712 165 K HN 0.273 nan 8.250 nan 0.000 0.441 166 A N 1.113 124.056 122.820 0.205 0.000 1.940 166 A HA -0.176 4.178 4.320 0.056 0.000 0.219 166 A C 2.243 180.066 177.584 0.400 0.000 1.176 166 A CA 1.940 54.175 52.037 0.331 0.000 0.631 166 A CB -0.541 18.671 19.000 0.352 0.000 0.814 166 A HN 0.183 nan 8.150 nan 0.000 0.446 167 S N -0.622 115.285 115.700 0.346 0.000 2.368 167 S HA -0.108 4.396 4.470 0.056 0.000 0.224 167 S C 2.014 176.704 174.600 0.151 0.000 1.029 167 S CA 1.678 60.110 58.200 0.385 0.000 0.988 167 S CB -0.364 63.157 63.200 0.536 0.000 0.838 167 S HN 0.588 nan 8.310 nan 0.000 0.462 168 M N -0.322 119.365 119.600 0.146 0.000 2.159 168 M HA -0.118 4.396 4.480 0.056 0.000 0.263 168 M C 2.033 178.362 176.300 0.047 0.000 1.063 168 M CA 1.474 56.801 55.300 0.045 0.000 1.110 168 M CB -0.493 32.145 32.600 0.063 0.000 1.374 168 M HN 0.376 nan 8.290 nan 0.000 0.411 169 Y N 1.463 121.796 120.300 0.055 0.000 2.097 169 Y HA -0.243 4.340 4.550 0.056 0.000 0.282 169 Y C 1.933 177.870 175.900 0.062 0.000 1.152 169 Y CA 1.808 59.956 58.100 0.079 0.000 1.136 169 Y CB -0.313 38.239 38.460 0.153 0.000 0.975 169 Y HN 0.067 nan 8.280 nan 0.000 0.498 170 L N -0.069 121.235 121.223 0.135 0.000 2.141 170 L HA -0.186 4.188 4.340 0.056 0.000 0.209 170 L C 2.375 179.279 176.870 0.058 0.000 1.094 170 L CA 1.550 56.398 54.840 0.014 0.000 0.763 170 L CB -0.526 41.498 42.059 -0.058 0.000 0.908 170 L HN 0.328 nan 8.230 nan 0.000 0.437 171 E N 0.236 120.328 120.200 -0.180 0.000 2.046 171 E HA -0.178 4.205 4.350 0.056 0.000 0.190 171 E C 2.358 178.867 176.600 -0.152 0.000 0.982 171 E CA 1.083 57.295 56.400 -0.312 0.000 0.800 171 E CB -0.135 29.210 29.700 -0.590 0.000 0.756 171 E HN 0.476 nan 8.360 nan 0.000 0.449 172 A N 1.500 124.224 122.820 -0.160 0.000 1.908 172 A HA -0.189 4.164 4.320 0.056 0.000 0.218 172 A C 2.185 179.689 177.584 -0.133 0.000 1.181 172 A CA 1.091 53.046 52.037 -0.136 0.000 0.627 172 A CB -0.581 18.333 19.000 -0.143 0.000 0.818 172 A HN 0.205 nan 8.150 nan 0.000 0.445 173 L N -0.143 120.967 121.223 -0.189 0.000 2.079 173 L HA -0.128 4.246 4.340 0.056 0.000 0.210 173 L C 2.218 179.069 176.870 -0.031 0.000 1.081 173 L CA 1.593 56.350 54.840 -0.139 0.000 0.752 173 L CB -0.374 41.596 42.059 -0.149 0.000 0.896 173 L HN 0.458 nan 8.230 nan 0.000 0.433 174 I N -0.634 119.941 120.570 0.008 0.000 2.179 174 I HA -0.284 3.920 4.170 0.056 0.000 0.242 174 I C 1.900 178.005 176.117 -0.020 0.000 1.088 174 I CA 1.410 62.700 61.300 -0.017 0.000 1.357 174 I CB -0.445 37.562 38.000 0.013 0.000 1.051 174 I HN 0.277 nan 8.210 nan 0.000 0.409 175 D N 0.243 120.628 120.400 -0.024 0.000 2.178 175 D HA -0.117 4.557 4.640 0.056 0.000 0.202 175 D C 2.310 178.598 176.300 -0.019 0.000 0.974 175 D CA 0.969 54.957 54.000 -0.020 0.000 0.841 175 D CB -0.152 40.631 40.800 -0.028 0.000 0.953 175 D HN 0.169 nan 8.370 nan 0.000 0.478 176 V N 1.305 121.202 119.914 -0.028 0.000 2.379 176 V HA -0.184 3.970 4.120 0.056 0.000 0.245 176 V C 2.661 178.742 176.094 -0.021 0.000 1.044 176 V CA 2.157 64.443 62.300 -0.024 0.000 1.036 176 V CB -0.630 31.172 31.823 -0.036 0.000 0.664 176 V HN 0.369 nan 8.190 nan 0.000 0.453 177 T N -2.802 111.737 114.554 -0.025 0.000 3.043 177 T HA 0.170 4.553 4.350 0.056 0.000 0.263 177 T C 1.672 176.359 174.700 -0.022 0.000 1.094 177 T CA 1.047 63.132 62.100 -0.024 0.000 1.127 177 T CB 0.271 69.119 68.868 -0.033 0.000 0.905 177 T HN 0.940 nan 8.240 nan 0.000 0.490 178 G N 0.756 109.545 108.800 -0.019 0.000 2.184 178 G HA2 -0.208 3.785 3.960 0.056 0.000 0.264 178 G HA3 -0.208 3.785 3.960 0.056 0.000 0.264 178 G C -0.120 174.777 174.900 -0.005 0.000 0.975 178 G CA 0.103 45.197 45.100 -0.011 0.000 0.642 178 G HN 0.644 nan 8.290 nan 0.000 0.536 179 Q N -0.765 119.024 119.800 -0.018 0.000 2.330 179 Q HA 0.485 4.858 4.340 0.056 0.000 0.269 179 Q C -0.564 175.420 176.000 -0.026 0.000 1.022 179 Q CA -0.986 54.808 55.803 -0.015 0.000 0.796 179 Q CB 1.724 30.437 28.738 -0.042 0.000 1.271 179 Q HN 0.384 nan 8.270 nan 0.000 0.450 180 Y N 1.664 121.911 120.300 -0.088 0.000 2.411 180 Y HA 0.320 4.903 4.550 0.055 0.000 0.333 180 Y C -0.198 175.605 175.900 -0.161 0.000 1.186 180 Y CA 0.659 58.695 58.100 -0.105 0.000 1.381 180 Y CB 0.955 39.379 38.460 -0.060 0.000 1.273 180 Y HN 0.531 nan 8.280 nan 0.000 0.546 181 T N 4.682 118.529 114.554 -1.179 0.000 2.932 181 T HA 0.260 4.643 4.350 0.056 0.000 0.318 181 T C -0.257 173.696 174.700 -1.246 0.000 1.265 181 T CA -0.666 60.806 62.100 -1.046 0.000 1.036 181 T CB 1.234 69.590 68.868 -0.854 0.000 1.209 181 T HN 0.824 nan 8.240 nan 0.000 0.484 182 E N 2.055 121.821 120.200 -0.723 0.000 2.465 182 E HA 0.092 4.475 4.350 0.056 0.000 0.191 182 E C -0.560 175.913 176.600 -0.212 0.000 1.053 182 E CA -0.148 56.018 56.400 -0.391 0.000 0.869 182 E CB -0.077 29.534 29.700 -0.150 0.000 0.977 182 E HN 0.748 nan 8.360 nan 0.000 0.483 183 Y N 0.564 120.685 120.300 -0.298 0.000 3.305 183 Y HA -0.284 4.299 4.550 0.055 0.000 0.212 183 Y C 0.960 176.730 175.900 -0.216 0.000 1.248 183 Y CA 0.402 58.343 58.100 -0.265 0.000 1.359 183 Y CB -2.121 36.137 38.460 -0.337 0.000 1.407 183 Y HN 0.160 nan 8.280 nan 0.000 0.572 184 D N -0.052 120.317 120.400 -0.052 0.000 2.158 184 D HA -0.128 4.545 4.640 0.056 0.000 0.197 184 D C 0.959 177.245 176.300 -0.023 0.000 0.995 184 D CA 1.355 55.331 54.000 -0.039 0.000 0.846 184 D CB 0.102 40.880 40.800 -0.037 0.000 0.941 184 D HN 0.296 nan 8.370 nan 0.000 0.456 185 L N 1.051 122.268 121.223 -0.011 0.000 2.280 185 L HA 0.310 4.683 4.340 0.056 0.000 0.287 185 L C -0.710 176.171 176.870 0.019 0.000 1.023 185 L CA -0.411 54.433 54.840 0.006 0.000 0.819 185 L CB 1.137 43.204 42.059 0.014 0.000 1.212 185 L HN -0.187 nan 8.230 nan 0.000 0.420 186 L N 7.175 128.361 121.223 -0.062 0.000 2.395 186 L HA 0.465 4.839 4.340 0.056 0.000 0.269 186 L C -1.673 175.168 176.870 -0.048 0.000 1.133 186 L CA -1.596 53.087 54.840 -0.262 0.000 0.812 186 L CB 0.549 42.193 42.059 -0.692 0.000 1.125 186 L HN 0.562 nan 8.230 nan 0.000 0.452 187 P HA 0.204 nan 4.420 nan 0.000 0.272 187 P C -2.671 174.874 177.300 0.408 0.000 1.230 187 P CA -1.324 61.908 63.100 0.220 0.000 0.788 187 P CB -0.082 31.773 31.700 0.259 0.000 0.949 188 P HA 0.180 nan 4.420 nan 0.000 0.271 188 P C 0.529 177.948 177.300 0.198 0.000 1.218 188 P CA 0.094 63.323 63.100 0.215 0.000 0.780 188 P CB 0.358 32.138 31.700 0.133 0.000 0.901 189 L N 1.020 122.273 121.223 0.050 0.000 2.611 189 L HA 0.210 4.584 4.340 0.056 0.000 0.229 189 L C 0.320 177.147 176.870 -0.071 0.000 1.137 189 L CA 0.684 55.460 54.840 -0.107 0.000 0.901 189 L CB -0.109 41.759 42.059 -0.319 0.000 1.098 189 L HN 0.397 nan 8.230 nan 0.000 0.456 190 D N 0.605 121.003 120.400 -0.003 0.000 2.548 190 D HA 0.204 4.878 4.640 0.056 0.000 0.214 190 D C -2.551 173.768 176.300 0.032 0.000 1.345 190 D CA -0.926 53.075 54.000 0.002 0.000 0.945 190 D CB 1.875 42.662 40.800 -0.022 0.000 1.499 190 D HN -0.176 nan 8.370 nan 0.000 0.579 191 P HA 0.372 nan 4.420 nan 0.000 0.279 191 P C -0.141 177.210 177.300 0.085 0.000 1.239 191 P CA -0.543 62.586 63.100 0.049 0.000 0.789 191 P CB 1.259 32.988 31.700 0.048 0.000 0.933 192 L N 2.174 123.445 121.223 0.079 0.000 2.436 192 L HA 0.183 4.557 4.340 0.056 0.000 0.265 192 L C 1.309 178.303 176.870 0.207 0.000 1.168 192 L CA -0.488 54.444 54.840 0.153 0.000 0.815 192 L CB 0.129 42.234 42.059 0.078 0.000 1.109 192 L HN 0.516 nan 8.230 nan 0.000 0.462 193 N N 1.591 120.489 118.700 0.330 0.000 2.442 193 N HA -0.049 4.724 4.740 0.056 0.000 0.265 193 N C 0.204 175.807 175.510 0.155 0.000 1.138 193 N CA -0.097 53.064 53.050 0.185 0.000 0.956 193 N CB 1.008 39.553 38.487 0.098 0.000 1.067 193 N HN 0.569 nan 8.380 nan 0.000 0.474 194 D N 3.759 124.218 120.400 0.097 0.000 2.144 194 D HA -0.133 4.541 4.640 0.056 0.000 0.200 194 D C 1.179 177.518 176.300 0.066 0.000 0.978 194 D CA 1.313 55.359 54.000 0.076 0.000 0.833 194 D CB 0.450 41.280 40.800 0.050 0.000 0.961 194 D HN 0.614 nan 8.370 nan 0.000 0.470 195 K N 0.535 120.964 120.400 0.048 0.000 2.057 195 K HA -0.087 4.266 4.320 0.056 0.000 0.207 195 K C 2.263 178.897 176.600 0.057 0.000 1.049 195 K CA 0.597 56.911 56.287 0.045 0.000 0.931 195 K CB -0.043 32.468 32.500 0.019 0.000 0.714 195 K HN -0.044 nan 8.250 nan 0.000 0.440 196 V N 1.837 121.762 119.914 0.019 0.000 2.295 196 V HA -0.260 3.893 4.120 0.056 0.000 0.246 196 V C 2.227 178.359 176.094 0.063 0.000 1.049 196 V CA 1.425 63.708 62.300 -0.029 0.000 1.024 196 V CB -0.395 31.276 31.823 -0.253 0.000 0.648 196 V HN 0.286 nan 8.190 nan 0.000 0.447 197 I N -0.053 120.599 120.570 0.136 0.000 2.226 197 I HA -0.201 4.002 4.170 0.056 0.000 0.245 197 I C 2.641 178.805 176.117 0.079 0.000 1.100 197 I CA 1.654 63.039 61.300 0.142 0.000 1.374 197 I CB -1.189 36.895 38.000 0.139 0.000 1.057 197 I HN 0.319 nan 8.210 nan 0.000 0.413 198 R N 0.298 120.842 120.500 0.073 0.000 2.120 198 R HA -0.120 4.254 4.340 0.056 0.000 0.234 198 R C 2.383 178.713 176.300 0.049 0.000 1.123 198 R CA 1.322 57.461 56.100 0.064 0.000 0.975 198 R CB -0.567 29.786 30.300 0.089 0.000 0.866 198 R HN 0.460 nan 8.270 nan 0.000 0.446 199 G N 0.940 109.775 108.800 0.058 0.000 2.404 199 G HA2 -0.208 3.785 3.960 0.056 0.000 0.215 199 G HA3 -0.208 3.785 3.960 0.056 0.000 0.215 199 G C 1.415 176.269 174.900 -0.076 0.000 1.174 199 G CA 0.340 45.416 45.100 -0.040 0.000 0.780 199 G HN 0.130 nan 8.290 nan 0.000 0.537 200 L N -0.302 120.915 121.223 -0.010 0.000 2.093 200 L HA -0.003 4.371 4.340 0.056 0.000 0.208 200 L C 3.138 180.001 176.870 -0.011 0.000 1.085 200 L CA 0.808 55.649 54.840 0.001 0.000 0.755 200 L CB -0.343 41.752 42.059 0.060 0.000 0.904 200 L HN 0.141 nan 8.230 nan 0.000 0.435 201 R N -0.268 120.227 120.500 -0.008 0.000 2.075 201 R HA -0.154 4.219 4.340 0.056 0.000 0.232 201 R C 2.237 178.508 176.300 -0.049 0.000 1.126 201 R CA 1.043 57.133 56.100 -0.016 0.000 0.963 201 R CB -0.448 29.847 30.300 -0.009 0.000 0.858 201 R HN 0.161 nan 8.270 nan 0.000 0.435 202 L N 1.246 122.412 121.223 -0.096 0.000 2.042 202 L HA -0.169 4.204 4.340 0.056 0.000 0.210 202 L C 1.953 178.767 176.870 -0.094 0.000 1.076 202 L CA 1.640 56.383 54.840 -0.161 0.000 0.749 202 L CB -0.338 41.541 42.059 -0.300 0.000 0.893 202 L HN 0.146 nan 8.230 nan 0.000 0.432 203 L N -1.286 119.885 121.223 -0.087 0.000 2.017 203 L HA -0.237 4.136 4.340 0.056 0.000 0.208 203 L C 2.466 179.330 176.870 -0.010 0.000 1.073 203 L CA 1.482 56.293 54.840 -0.049 0.000 0.745 203 L CB -0.441 41.584 42.059 -0.055 0.000 0.894 203 L HN 0.248 nan 8.230 nan 0.000 0.432 204 I N -0.100 120.465 120.570 -0.008 0.000 2.226 204 I HA -0.301 3.903 4.170 0.056 0.000 0.245 204 I C 2.271 178.395 176.117 0.012 0.000 1.100 204 I CA 1.333 62.638 61.300 0.009 0.000 1.374 204 I CB -0.352 37.654 38.000 0.009 0.000 1.057 204 I HN 0.338 nan 8.210 nan 0.000 0.413 205 N N 0.975 119.679 118.700 0.006 0.000 2.166 205 N HA -0.173 4.601 4.740 0.056 0.000 0.186 205 N C 1.886 177.420 175.510 0.041 0.000 1.019 205 N CA 1.608 54.670 53.050 0.021 0.000 0.856 205 N CB -0.044 38.450 38.487 0.012 0.000 0.993 205 N HN 0.222 nan 8.380 nan 0.000 0.426 206 M N -1.053 118.583 119.600 0.060 0.000 2.236 206 M HA 0.057 4.571 4.480 0.056 0.000 0.266 206 M C 1.967 178.284 176.300 0.029 0.000 1.070 206 M CA 1.224 56.559 55.300 0.059 0.000 1.137 206 M CB -0.039 32.610 32.600 0.082 0.000 1.378 206 M HN 0.266 nan 8.290 nan 0.000 0.426 207 A N 0.118 122.959 122.820 0.035 0.000 1.984 207 A HA 0.441 4.795 4.320 0.056 0.000 0.214 207 A C 1.158 178.766 177.584 0.039 0.000 1.173 207 A CA 0.977 53.043 52.037 0.050 0.000 0.673 207 A CB -0.335 18.703 19.000 0.064 0.000 0.830 207 A HN 0.534 nan 8.150 nan 0.000 0.453 208 G N -0.841 107.974 108.800 0.025 0.000 2.784 208 G HA2 -0.093 3.901 3.960 0.056 0.000 0.686 208 G HA3 -0.093 3.901 3.960 0.056 0.000 0.686 208 G C 0.105 175.025 174.900 0.033 0.000 1.156 208 G CA 0.221 45.333 45.100 0.019 0.000 0.757 208 G HN 0.350 nan 8.290 nan 0.000 0.642 209 E N 0.692 120.909 120.200 0.029 0.000 2.017 209 E HA -0.129 4.255 4.350 0.056 0.000 0.193 209 E C 2.367 178.999 176.600 0.052 0.000 0.997 209 E CA 1.543 57.964 56.400 0.035 0.000 0.804 209 E CB -0.089 29.627 29.700 0.027 0.000 0.757 209 E HN 0.598 nan 8.360 nan 0.000 0.448 210 K N -0.263 120.169 120.400 0.052 0.000 2.026 210 K HA -0.098 4.256 4.320 0.056 0.000 0.208 210 K C -0.659 176.013 176.600 0.120 0.000 1.048 210 K CA 1.640 57.974 56.287 0.079 0.000 0.929 210 K CB -0.752 31.782 32.500 0.057 0.000 0.713 210 K HN 0.192 nan 8.250 nan 0.000 0.439 211 P HA -0.174 nan 4.420 nan 0.000 0.215 211 P C 1.416 178.833 177.300 0.194 0.000 1.153 211 P CA 1.662 64.836 63.100 0.124 0.000 0.853 211 P CB 0.025 31.761 31.700 0.060 0.000 0.788 212 S N -1.391 114.386 115.700 0.130 0.000 2.423 212 S HA -0.128 4.376 4.470 0.056 0.000 0.231 212 S C 1.727 176.390 174.600 0.104 0.000 1.014 212 S CA 0.881 59.147 58.200 0.109 0.000 0.965 212 S CB -0.875 62.364 63.200 0.066 0.000 0.785 212 S HN 0.065 nan 8.310 nan 0.000 0.495 213 Q N -0.202 119.667 119.800 0.114 0.000 2.319 213 Q HA 0.289 4.663 4.340 0.056 0.000 0.202 213 Q C -0.392 175.676 176.000 0.113 0.000 0.896 213 Q CA -0.184 55.670 55.803 0.086 0.000 0.942 213 Q CB -0.339 28.435 28.738 0.061 0.000 1.083 213 Q HN 0.771 nan 8.270 nan 0.000 0.510 214 Y N 1.048 121.384 120.300 0.059 0.000 2.620 214 Y HA 0.085 4.669 4.550 0.056 0.000 0.330 214 Y C -0.386 175.537 175.900 0.038 0.000 1.186 214 Y CA 0.013 58.160 58.100 0.078 0.000 1.467 214 Y CB 0.538 39.106 38.460 0.179 0.000 1.262 214 Y HN -0.275 nan 8.280 nan 0.000 0.550 215 V N 9.283 128.758 119.914 -0.732 0.000 2.409 215 V HA 0.301 4.455 4.120 0.056 0.000 0.290 215 V C -2.116 173.428 176.094 -0.916 0.000 1.017 215 V CA -1.814 60.128 62.300 -0.596 0.000 0.841 215 V CB 1.467 33.109 31.823 -0.301 0.000 1.003 215 V HN 0.755 nan 8.190 nan 0.000 0.426 216 P HA 0.133 nan 4.420 nan 0.000 0.268 216 P C 0.763 177.954 177.300 -0.182 0.000 1.205 216 P CA -0.151 62.730 63.100 -0.365 0.000 0.771 216 P CB 0.909 32.586 31.700 -0.037 0.000 0.858 217 E N 1.913 122.073 120.200 -0.066 0.000 2.267 217 E HA -0.218 4.166 4.350 0.056 0.000 0.197 217 E C 0.466 177.051 176.600 -0.025 0.000 0.998 217 E CA 1.298 57.677 56.400 -0.035 0.000 0.830 217 E CB -0.485 29.223 29.700 0.012 0.000 0.751 217 E HN 0.489 nan 8.360 nan 0.000 0.491 218 D N 0.095 120.488 120.400 -0.012 0.000 2.339 218 D HA 0.076 4.750 4.640 0.056 0.000 0.217 218 D C 1.307 177.592 176.300 -0.025 0.000 1.050 218 D CA 0.450 54.446 54.000 -0.007 0.000 0.856 218 D CB 0.081 40.891 40.800 0.017 0.000 0.922 218 D HN 0.289 nan 8.370 nan 0.000 0.518 219 G N 1.028 109.794 108.800 -0.057 0.000 2.203 219 G HA2 -0.307 3.687 3.960 0.056 0.000 0.263 219 G HA3 -0.307 3.687 3.960 0.056 0.000 0.263 219 G C -0.167 174.691 174.900 -0.070 0.000 1.012 219 G CA 0.238 45.295 45.100 -0.071 0.000 0.749 219 G HN 0.552 nan 8.290 nan 0.000 0.512 220 D N 0.391 120.753 120.400 -0.064 0.000 2.346 220 D HA 0.510 5.183 4.640 0.056 0.000 0.260 220 D C 1.415 177.618 176.300 -0.161 0.000 1.252 220 D CA 0.472 54.438 54.000 -0.056 0.000 0.895 220 D CB 0.663 41.448 40.800 -0.025 0.000 1.097 220 D HN 0.390 nan 8.370 nan 0.000 0.489 221 A N 3.985 126.643 122.820 -0.269 0.000 2.206 221 A HA -0.103 4.251 4.320 0.056 0.000 0.211 221 A C 0.602 177.762 177.584 -0.706 0.000 1.158 221 A CA 0.609 52.332 52.037 -0.523 0.000 0.761 221 A CB -0.239 18.360 19.000 -0.669 0.000 0.801 221 A HN 0.644 nan 8.150 nan 0.000 0.473 222 Y N -2.534 117.715 120.300 -0.084 0.000 2.612 222 Y HA 0.236 4.819 4.550 0.055 0.000 0.250 222 Y C 1.703 177.440 175.900 -0.272 0.000 1.175 222 Y CA -0.468 57.561 58.100 -0.118 0.000 1.205 222 Y CB -0.220 38.213 38.460 -0.046 0.000 1.201 222 Y HN 0.056 nan 8.280 nan 0.000 0.532 223 V N 0.805 120.537 119.914 -0.303 0.000 2.469 223 V HA -0.308 3.846 4.120 0.056 0.000 0.251 223 V C 2.181 177.595 176.094 -1.133 0.000 1.064 223 V CA 2.062 63.998 62.300 -0.607 0.000 1.066 223 V CB -0.123 31.348 31.823 -0.587 0.000 0.667 223 V HN 0.427 nan 8.190 nan 0.000 0.461 224 R N -0.350 119.562 120.500 -0.980 0.000 2.148 224 R HA -0.045 4.329 4.340 0.056 0.000 0.227 224 R C 2.312 178.115 176.300 -0.830 0.000 1.103 224 R CA 1.239 56.808 56.100 -0.885 0.000 0.983 224 R CB -0.452 29.558 30.300 -0.483 0.000 0.874 224 R HN 0.588 nan 8.270 nan 0.000 0.451 225 A N 0.927 123.287 122.820 -0.767 0.000 1.929 225 A HA -0.158 4.196 4.320 0.056 0.000 0.216 225 A C 2.205 179.608 177.584 -0.303 0.000 1.176 225 A CA 1.703 53.336 52.037 -0.673 0.000 0.628 225 A CB -0.416 18.411 19.000 -0.288 0.000 0.816 225 A HN 0.406 nan 8.150 nan 0.000 0.444 226 S N -1.476 114.072 115.700 -0.253 0.000 2.387 226 S HA -0.170 4.333 4.470 0.056 0.000 0.226 226 S C 1.795 176.402 174.600 0.011 0.000 1.026 226 S CA 1.115 59.247 58.200 -0.113 0.000 0.972 226 S CB -0.648 62.499 63.200 -0.088 0.000 0.814 226 S HN 0.629 nan 8.310 nan 0.000 0.477 227 W N 1.113 122.323 121.300 -0.150 0.000 2.355 227 W HA 0.088 4.782 4.660 0.057 0.000 0.309 227 W C 2.184 178.621 176.519 -0.138 0.000 1.206 227 W CA -0.231 57.032 57.345 -0.136 0.000 1.284 227 W CB -1.673 27.712 29.460 -0.125 0.000 1.145 227 W HN 0.345 nan 8.180 nan 0.000 0.502 228 F N 1.075 120.970 119.950 -0.092 0.000 2.095 228 F HA -0.193 4.368 4.527 0.056 0.000 0.298 228 F C 2.388 178.035 175.800 -0.255 0.000 1.104 228 F CA 2.355 60.259 58.000 -0.160 0.000 1.232 228 F CB -0.914 37.918 39.000 -0.280 0.000 0.987 228 F HN -0.144 nan 8.300 nan 0.000 0.475 229 A N -0.550 122.101 122.820 -0.281 0.000 1.972 229 A HA -0.193 4.160 4.320 0.056 0.000 0.219 229 A C 2.088 179.303 177.584 -0.616 0.000 1.169 229 A CA 1.468 53.077 52.037 -0.713 0.000 0.635 229 A CB -0.631 18.186 19.000 -0.305 0.000 0.810 229 A HN 0.502 nan 8.150 nan 0.000 0.446 230 Q N -1.797 117.821 119.800 -0.304 0.000 2.369 230 Q HA 0.067 4.440 4.340 0.056 0.000 0.206 230 Q C 1.328 177.184 176.000 -0.240 0.000 0.963 230 Q CA 1.042 56.718 55.803 -0.211 0.000 0.894 230 Q CB 0.193 28.879 28.738 -0.086 0.000 0.965 230 Q HN 0.952 nan 8.270 nan 0.000 0.475 231 G N 0.594 109.205 108.800 -0.315 0.000 2.229 231 G HA2 -0.207 3.786 3.960 0.056 0.000 0.189 231 G HA3 -0.207 3.786 3.960 0.056 0.000 0.189 231 G C 0.202 174.980 174.900 -0.203 0.000 1.000 231 G CA 0.263 45.192 45.100 -0.285 0.000 0.663 231 G HN 0.274 nan 8.290 nan 0.000 0.493 232 S N 0.708 116.326 115.700 -0.137 0.000 2.549 232 S HA 0.599 5.103 4.470 0.056 0.000 0.279 232 S C 1.010 175.652 174.600 0.070 0.000 1.321 232 S CA 1.523 59.691 58.200 -0.053 0.000 1.054 232 S CB 0.513 63.679 63.200 -0.055 0.000 0.899 232 S HN 2.297 nan 8.310 nan 0.000 0.497 233 G N 3.543 112.397 108.800 0.091 0.000 2.787 233 G HA2 -0.209 3.785 3.960 0.056 0.000 0.685 233 G HA3 -0.209 3.785 3.960 0.056 0.000 0.685 233 G C 0.106 175.156 174.900 0.249 0.000 1.437 233 G CA 0.267 45.496 45.100 0.215 0.000 0.872 233 G HN 0.863 nan 8.290 nan 0.000 0.566 234 R N 0.124 120.801 120.500 0.296 0.000 2.221 234 R HA 0.600 4.974 4.340 0.056 0.000 0.195 234 R C 1.200 177.808 176.300 0.515 0.000 0.956 234 R CA 1.489 57.766 56.100 0.294 0.000 1.064 234 R CB 0.140 30.541 30.300 0.169 0.000 1.049 234 R HN 1.605 nan 8.270 nan 0.000 0.534 235 A N 0.406 123.513 122.820 0.477 0.000 2.454 235 A HA 0.604 4.958 4.320 0.056 0.000 0.302 235 A C -1.777 175.905 177.584 0.164 0.000 1.079 235 A CA -0.567 51.691 52.037 0.368 0.000 0.731 235 A CB 1.360 20.480 19.000 0.201 0.000 1.299 235 A HN 0.223 nan 8.150 nan 0.000 0.413 236 F N 1.769 121.502 119.950 -0.362 0.000 2.562 236 F HA 0.681 5.241 4.527 0.056 0.000 0.319 236 F C -1.539 174.182 175.800 -0.131 0.000 1.154 236 F CA -1.339 56.377 58.000 -0.474 0.000 0.931 236 F CB 1.154 39.393 39.000 -1.268 0.000 1.198 236 F HN 0.414 nan 8.300 nan 0.000 0.444 237 I N 6.251 126.525 120.570 -0.493 0.000 2.328 237 I HA 0.699 4.903 4.170 0.056 0.000 0.287 237 I C 0.288 175.867 176.117 -0.897 0.000 1.012 237 I CA -0.377 60.589 61.300 -0.558 0.000 1.195 237 I CB 1.068 38.907 38.000 -0.267 0.000 1.350 237 I HN 0.813 nan 8.210 nan 0.000 0.464 238 G N 4.449 112.651 108.800 -0.995 0.000 2.649 238 G HA2 0.494 4.488 3.960 0.056 0.000 0.290 238 G HA3 0.494 4.488 3.960 0.056 0.000 0.290 238 G C -1.552 173.179 174.900 -0.281 0.000 1.426 238 G CA -0.524 44.103 45.100 -0.788 0.000 0.794 238 G HN 0.176 nan 8.290 nan 0.000 0.483 239 Y N 0.720 121.042 120.300 0.038 0.000 2.357 239 Y HA 0.242 4.826 4.550 0.057 0.000 0.340 239 Y C 2.369 178.376 175.900 0.178 0.000 1.260 239 Y CA -0.041 58.115 58.100 0.094 0.000 1.425 239 Y CB 1.100 39.640 38.460 0.134 0.000 1.326 239 Y HN 0.593 nan 8.280 nan 0.000 0.580 240 S N -0.115 115.759 115.700 0.291 0.000 2.400 240 S HA -0.243 4.261 4.470 0.056 0.000 0.232 240 S C 1.331 176.038 174.600 0.179 0.000 1.025 240 S CA 1.607 59.904 58.200 0.161 0.000 0.993 240 S CB -0.407 62.816 63.200 0.038 0.000 0.808 240 S HN 0.737 nan 8.310 nan 0.000 0.478 241 E N 2.033 122.379 120.200 0.243 0.000 2.267 241 E HA -0.043 4.341 4.350 0.056 0.000 0.197 241 E C 2.124 178.767 176.600 0.072 0.000 0.998 241 E CA 1.087 57.593 56.400 0.175 0.000 0.830 241 E CB -0.642 29.166 29.700 0.180 0.000 0.751 241 E HN 0.588 nan 8.360 nan 0.000 0.491 242 S N 0.453 116.261 115.700 0.180 0.000 2.420 242 S HA -0.207 4.297 4.470 0.056 0.000 0.237 242 S C 1.763 176.319 174.600 -0.074 0.000 1.023 242 S CA 1.167 59.445 58.200 0.130 0.000 0.991 242 S CB -0.213 63.120 63.200 0.221 0.000 0.792 242 S HN 0.314 nan 8.310 nan 0.000 0.488 243 M N 0.326 119.851 119.600 -0.125 0.000 2.358 243 M HA -0.062 4.451 4.480 0.056 0.000 0.264 243 M C 2.247 178.530 176.300 -0.028 0.000 1.064 243 M CA 1.113 56.289 55.300 -0.207 0.000 1.093 243 M CB -0.349 31.951 32.600 -0.502 0.000 1.401 243 M HN 0.387 nan 8.290 nan 0.000 0.440 244 M N -0.279 119.376 119.600 0.092 0.000 2.132 244 M HA -0.212 4.301 4.480 0.056 0.000 0.263 244 M C 2.087 178.340 176.300 -0.078 0.000 1.065 244 M CA 1.694 57.041 55.300 0.078 0.000 1.122 244 M CB -0.122 32.484 32.600 0.010 0.000 1.365 244 M HN 0.034 nan 8.290 nan 0.000 0.411 245 R N 0.364 120.797 120.500 -0.111 0.000 2.193 245 R HA -0.016 4.358 4.340 0.056 0.000 0.229 245 R C 1.743 177.974 176.300 -0.115 0.000 1.110 245 R CA 1.576 57.619 56.100 -0.095 0.000 0.988 245 R CB -0.473 29.793 30.300 -0.056 0.000 0.871 245 R HN 0.467 nan 8.270 nan 0.000 0.458 246 M N -0.768 118.756 119.600 -0.126 0.000 2.394 246 M HA 0.085 4.599 4.480 0.056 0.000 0.264 246 M C 1.487 177.677 176.300 -0.183 0.000 1.073 246 M CA 0.962 56.218 55.300 -0.074 0.000 1.111 246 M CB -0.273 32.320 32.600 -0.012 0.000 1.401 246 M HN 0.417 nan 8.290 nan 0.000 0.448 247 G N 1.180 109.694 108.800 -0.476 0.000 2.629 247 G HA2 -0.390 3.604 3.960 0.056 0.000 0.313 247 G HA3 -0.390 3.604 3.960 0.056 0.000 0.313 247 G C 0.367 174.751 174.900 -0.859 0.000 1.217 247 G CA 0.787 45.144 45.100 -1.239 0.000 0.994 247 G HN 0.382 nan 8.290 nan 0.000 0.549 248 D N -0.846 119.342 120.400 -0.354 0.000 2.264 248 D HA 0.029 4.703 4.640 0.056 0.000 0.208 248 D C 1.868 178.192 176.300 0.039 0.000 0.966 248 D CA 1.381 55.410 54.000 0.048 0.000 0.864 248 D CB -0.129 40.769 40.800 0.163 0.000 0.933 248 D HN 0.399 nan 8.370 nan 0.000 0.499 249 Y N 0.639 120.879 120.300 -0.100 0.000 2.516 249 Y HA 0.092 4.676 4.550 0.056 0.000 0.291 249 Y C 2.035 177.905 175.900 -0.050 0.000 1.131 249 Y CA 0.669 58.731 58.100 -0.063 0.000 1.281 249 Y CB -0.225 38.188 38.460 -0.078 0.000 1.013 249 Y HN -0.048 nan 8.280 nan 0.000 0.554 250 A N 0.164 122.863 122.820 -0.203 0.000 2.032 250 A HA -0.186 4.167 4.320 0.056 0.000 0.221 250 A C 2.029 179.488 177.584 -0.207 0.000 1.165 250 A CA 1.941 53.834 52.037 -0.239 0.000 0.645 250 A CB -0.393 18.467 19.000 -0.232 0.000 0.807 250 A HN 0.498 nan 8.150 nan 0.000 0.453 251 E N -0.486 119.627 120.200 -0.145 0.000 2.299 251 E HA -0.087 4.296 4.350 0.056 0.000 0.193 251 E C 1.655 178.163 176.600 -0.154 0.000 0.998 251 E CA 0.589 56.947 56.400 -0.070 0.000 0.851 251 E CB -0.140 29.574 29.700 0.024 0.000 0.795 251 E HN 0.630 nan 8.360 nan 0.000 0.492 252 Q N 0.307 119.895 119.800 -0.353 0.000 2.398 252 Q HA 0.044 4.417 4.340 0.056 0.000 0.204 252 Q C 1.209 176.950 176.000 -0.431 0.000 0.932 252 Q CA 0.165 55.732 55.803 -0.394 0.000 0.916 252 Q CB -0.026 28.463 28.738 -0.415 0.000 1.024 252 Q HN 0.187 nan 8.270 nan 0.000 0.504 253 V N -0.279 119.348 119.914 -0.479 0.000 2.904 253 V HA 0.564 4.718 4.120 0.056 0.000 0.305 253 V C 0.189 176.254 176.094 -0.048 0.000 1.067 253 V CA -0.982 61.238 62.300 -0.134 0.000 1.044 253 V CB 1.394 33.309 31.823 0.153 0.000 1.050 253 V HN -0.063 nan 8.190 nan 0.000 0.475 254 R N 1.748 122.137 120.500 -0.185 0.000 2.740 254 R HA 0.758 5.132 4.340 0.056 0.000 0.282 254 R C -0.936 175.111 176.300 -0.422 0.000 0.969 254 R CA -0.423 55.374 56.100 -0.504 0.000 0.918 254 R CB 1.844 31.549 30.300 -0.991 0.000 1.175 254 R HN 0.919 nan 8.270 nan 0.000 0.464 255 F N -1.233 118.486 119.950 -0.384 0.000 2.664 255 F HA 0.758 5.318 4.527 0.056 0.000 0.317 255 F C -0.877 174.819 175.800 -0.174 0.000 1.108 255 F CA -1.186 56.576 58.000 -0.396 0.000 0.957 255 F CB 1.630 40.164 39.000 -0.776 0.000 1.365 255 F HN 0.431 nan 8.300 nan 0.000 0.475 256 K N -0.703 119.717 120.400 0.034 0.000 2.639 256 K HA 0.548 4.901 4.320 0.056 0.000 0.279 256 K C -3.665 172.928 176.600 -0.012 0.000 0.976 256 K CA -1.855 54.444 56.287 0.020 0.000 0.861 256 K CB 1.668 34.199 32.500 0.051 0.000 1.436 256 K HN 0.316 nan 8.250 nan 0.000 0.400 257 P HA 0.225 nan 4.420 nan 0.000 0.272 257 P C -0.932 176.334 177.300 -0.057 0.000 1.230 257 P CA -0.393 62.677 63.100 -0.049 0.000 0.788 257 P CB 0.498 32.184 31.700 -0.024 0.000 0.949 258 I N 0.249 120.770 120.570 -0.081 0.000 2.607 258 I HA 0.363 4.567 4.170 0.056 0.000 0.290 258 I C -0.661 175.411 176.117 -0.075 0.000 1.129 258 I CA -0.551 60.706 61.300 -0.071 0.000 1.042 258 I CB 1.745 39.696 38.000 -0.082 0.000 1.242 258 I HN 0.190 nan 8.210 nan 0.000 0.421 259 S N 3.110 118.779 115.700 -0.051 0.000 2.616 259 S HA 0.339 4.842 4.470 0.056 0.000 0.277 259 S C 1.000 175.576 174.600 -0.039 0.000 1.234 259 S CA 0.006 58.180 58.200 -0.043 0.000 1.028 259 S CB 1.397 64.586 63.200 -0.019 0.000 0.988 259 S HN 0.735 nan 8.310 nan 0.000 0.522 260 S N 1.877 117.553 115.700 -0.041 0.000 2.558 260 S HA 0.201 4.704 4.470 0.056 0.000 0.217 260 S C 0.391 175.025 174.600 0.056 0.000 0.975 260 S CA -0.028 58.146 58.200 -0.043 0.000 0.912 260 S CB -0.392 62.770 63.200 -0.064 0.000 0.776 260 S HN 0.788 nan 8.310 nan 0.000 0.526 261 S N -0.457 115.291 115.700 0.080 0.000 2.570 261 S HA 0.854 5.357 4.470 0.056 0.000 0.286 261 S C 0.466 175.128 174.600 0.103 0.000 1.099 261 S CA -0.459 57.824 58.200 0.138 0.000 0.913 261 S CB 1.613 64.851 63.200 0.063 0.000 1.085 261 S HN 0.250 nan 8.310 nan 0.000 0.480 262 A N 1.349 124.222 122.820 0.089 0.000 2.030 262 A HA 0.442 4.796 4.320 0.056 0.000 0.215 262 A C 1.775 179.363 177.584 0.007 0.000 1.164 262 A CA 1.007 53.071 52.037 0.045 0.000 0.697 262 A CB -1.125 17.886 19.000 0.017 0.000 0.827 262 A HN 1.070 nan 8.150 nan 0.000 0.457 263 G N -1.054 107.742 108.800 -0.006 0.000 2.447 263 G HA2 0.242 4.235 3.960 0.056 0.000 0.211 263 G HA3 0.242 4.235 3.960 0.056 0.000 0.211 263 G C 0.702 175.596 174.900 -0.010 0.000 1.184 263 G CA 0.858 45.950 45.100 -0.013 0.000 0.813 263 G HN 0.541 nan 8.290 nan 0.000 0.540 264 Q N 0.013 119.808 119.800 -0.007 0.000 2.356 264 Q HA 0.541 4.914 4.340 0.056 0.000 0.270 264 Q C -2.302 173.693 176.000 -0.008 0.000 1.058 264 Q CA -0.721 55.077 55.803 -0.009 0.000 0.802 264 Q CB 2.288 31.020 28.738 -0.010 0.000 1.303 264 Q HN 0.115 nan 8.270 nan 0.000 0.444 265 D N 3.321 123.714 120.400 -0.012 0.000 2.686 265 D HA 0.404 5.078 4.640 0.056 0.000 0.249 265 D C -1.479 174.810 176.300 -0.019 0.000 1.260 265 D CA -0.277 53.714 54.000 -0.016 0.000 0.910 265 D CB 0.946 41.735 40.800 -0.018 0.000 1.323 265 D HN 0.625 nan 8.370 nan 0.000 0.561 266 I N 5.090 125.650 120.570 -0.016 0.000 2.405 266 I HA 0.318 4.521 4.170 0.056 0.000 0.280 266 I C -2.183 173.924 176.117 -0.017 0.000 1.027 266 I CA -2.130 59.162 61.300 -0.013 0.000 1.161 266 I CB 1.819 39.834 38.000 0.026 0.000 1.300 266 I HN 0.173 nan 8.210 nan 0.000 0.463 267 P HA 0.157 nan 4.420 nan 0.000 0.265 267 P C -0.789 176.559 177.300 0.079 0.000 1.222 267 P CA 0.187 63.292 63.100 0.009 0.000 0.767 267 P CB 0.361 32.125 31.700 0.107 0.000 0.801 268 L N 4.682 125.894 121.223 -0.019 0.000 2.309 268 L HA 0.530 4.904 4.340 0.056 0.000 0.282 268 L C -0.184 176.678 176.870 -0.014 0.000 1.036 268 L CA -0.511 54.365 54.840 0.061 0.000 0.806 268 L CB 0.620 42.638 42.059 -0.069 0.000 1.220 268 L HN 0.242 nan 8.230 nan 0.000 0.429 269 F N 0.939 120.931 119.950 0.069 0.000 2.540 269 F HA 0.433 4.994 4.527 0.056 0.000 0.317 269 F C -0.264 175.640 175.800 0.174 0.000 1.104 269 F CA -0.832 57.269 58.000 0.169 0.000 0.913 269 F CB 1.290 40.490 39.000 0.333 0.000 1.170 269 F HN 0.165 nan 8.300 nan 0.000 0.450 270 Y N 0.920 121.404 120.300 0.307 0.000 2.346 270 Y HA 0.366 4.949 4.550 0.055 0.000 0.330 270 Y C 0.655 176.672 175.900 0.195 0.000 1.178 270 Y CA 0.212 58.462 58.100 0.251 0.000 1.331 270 Y CB 1.204 39.747 38.460 0.138 0.000 1.253 270 Y HN 0.468 nan 8.280 nan 0.000 0.529 271 S N 2.866 118.723 115.700 0.262 0.000 2.605 271 S HA 0.336 4.840 4.470 0.056 0.000 0.308 271 S C -1.583 173.044 174.600 0.045 0.000 1.113 271 S CA -1.041 57.235 58.200 0.126 0.000 1.049 271 S CB 0.291 63.543 63.200 0.087 0.000 1.001 271 S HN 0.550 nan 8.310 nan 0.000 0.480 272 D N 4.005 124.364 120.400 -0.068 0.000 2.359 272 D HA 0.360 5.033 4.640 0.056 0.000 0.230 272 D C 0.267 176.543 176.300 -0.040 0.000 1.118 272 D CA -0.149 53.752 54.000 -0.165 0.000 0.844 272 D CB 1.569 42.007 40.800 -0.603 0.000 1.059 272 D HN 0.449 nan 8.370 nan 0.000 0.493 273 V N -0.399 119.548 119.914 0.055 0.000 2.667 273 V HA 0.575 4.728 4.120 0.056 0.000 0.308 273 V C 0.093 176.241 176.094 0.091 0.000 1.048 273 V CA -0.942 61.389 62.300 0.052 0.000 0.928 273 V CB 1.793 33.653 31.823 0.062 0.000 1.004 273 V HN 0.180 nan 8.190 nan 0.000 0.444 274 V N 3.413 123.336 119.914 0.014 0.000 2.406 274 V HA 0.528 4.681 4.120 0.056 0.000 0.272 274 V C 0.513 176.588 176.094 -0.031 0.000 1.043 274 V CA 0.263 62.558 62.300 -0.009 0.000 0.915 274 V CB 0.370 32.176 31.823 -0.028 0.000 0.988 274 V HN 1.054 nan 8.190 nan 0.000 0.466 275 S N 3.221 118.822 115.700 -0.164 0.000 2.638 275 S HA 0.783 5.287 4.470 0.056 0.000 0.302 275 S C -0.501 173.743 174.600 -0.593 0.000 1.096 275 S CA -0.636 57.467 58.200 -0.161 0.000 0.953 275 S CB 2.249 65.426 63.200 -0.038 0.000 1.107 275 S HN 0.446 nan 8.310 nan 0.000 0.503 276 V N 2.504 122.215 119.914 -0.338 0.000 2.555 276 V HA 0.398 4.552 4.120 0.056 0.000 0.302 276 V C 0.081 176.055 176.094 -0.199 0.000 1.038 276 V CA -1.046 61.032 62.300 -0.371 0.000 0.887 276 V CB 1.778 33.403 31.823 -0.330 0.000 0.991 276 V HN 0.814 nan 8.190 nan 0.000 0.434 277 N N 2.324 120.981 118.700 -0.071 0.000 2.483 277 N HA -0.021 4.753 4.740 0.056 0.000 0.264 277 N C 1.447 176.973 175.510 0.027 0.000 1.197 277 N CA 0.759 53.878 53.050 0.115 0.000 0.927 277 N CB 1.585 40.143 38.487 0.118 0.000 1.065 277 N HN 0.854 nan 8.380 nan 0.000 0.461 278 S N 3.278 119.017 115.700 0.065 0.000 2.447 278 S HA -0.035 4.468 4.470 0.056 0.000 0.233 278 S C 1.045 175.641 174.600 -0.007 0.000 1.006 278 S CA 0.751 58.965 58.200 0.024 0.000 0.957 278 S CB 0.083 63.313 63.200 0.050 0.000 0.773 278 S HN 0.492 nan 8.310 nan 0.000 0.507 279 K N 1.524 121.924 120.400 0.001 0.000 2.404 279 K HA 0.203 4.557 4.320 0.056 0.000 0.194 279 K C 0.742 177.315 176.600 -0.045 0.000 1.023 279 K CA 0.107 56.381 56.287 -0.022 0.000 1.094 279 K CB -0.630 31.863 32.500 -0.011 0.000 0.841 279 K HN 0.439 nan 8.250 nan 0.000 0.523 280 T N 0.666 115.192 114.554 -0.047 0.000 2.933 280 T HA 0.086 4.469 4.350 0.056 0.000 0.306 280 T C 1.219 175.850 174.700 -0.114 0.000 1.045 280 T CA 0.237 62.299 62.100 -0.063 0.000 1.143 280 T CB 0.627 69.461 68.868 -0.056 0.000 1.003 280 T HN 0.301 nan 8.240 nan 0.000 0.540 281 A N 4.696 127.406 122.820 -0.182 0.000 2.169 281 A HA 0.101 4.455 4.320 0.056 0.000 0.212 281 A C 0.849 178.049 177.584 -0.639 0.000 1.153 281 A CA 0.572 52.375 52.037 -0.389 0.000 0.756 281 A CB -0.014 18.714 19.000 -0.454 0.000 0.813 281 A HN 0.920 nan 8.150 nan 0.000 0.471 282 H N -1.149 117.901 119.070 -0.033 0.000 2.380 282 H HA 0.202 4.770 4.556 0.021 0.000 0.231 282 H C -2.258 173.046 175.328 -0.040 0.000 1.415 282 H CA -1.600 54.433 56.048 -0.024 0.000 1.433 282 H CB 0.533 30.292 29.762 -0.004 0.000 1.544 282 H HN 0.211 nan 8.280 nan 0.000 0.503 283 P HA -0.185 nan 4.420 nan 0.000 0.215 283 P C 1.605 178.882 177.300 -0.038 0.000 1.157 283 P CA 1.299 64.367 63.100 -0.053 0.000 0.874 283 P CB 0.664 32.320 31.700 -0.074 0.000 0.790 284 E N -1.085 119.120 120.200 0.008 0.000 2.152 284 E HA -0.081 4.302 4.350 0.056 0.000 0.192 284 E C 1.956 178.600 176.600 0.075 0.000 0.983 284 E CA 0.671 57.086 56.400 0.024 0.000 0.818 284 E CB -0.923 28.794 29.700 0.030 0.000 0.758 284 E HN 0.168 nan 8.360 nan 0.000 0.467 285 L N 0.868 122.159 121.223 0.114 0.000 2.109 285 L HA -0.014 4.359 4.340 0.056 0.000 0.207 285 L C 2.183 179.138 176.870 0.141 0.000 1.086 285 L CA 1.576 56.532 54.840 0.193 0.000 0.760 285 L CB -0.754 41.415 42.059 0.183 0.000 0.910 285 L HN 0.022 nan 8.230 nan 0.000 0.437 286 A N -0.954 121.890 122.820 0.040 0.000 1.898 286 A HA -0.221 4.133 4.320 0.056 0.000 0.216 286 A C 2.338 179.898 177.584 -0.039 0.000 1.181 286 A CA 1.742 53.743 52.037 -0.060 0.000 0.620 286 A CB -0.408 18.540 19.000 -0.087 0.000 0.819 286 A HN 0.406 nan 8.150 nan 0.000 0.442 287 K N -0.408 119.983 120.400 -0.016 0.000 2.097 287 K HA -0.119 4.235 4.320 0.056 0.000 0.205 287 K C 2.179 178.882 176.600 0.172 0.000 1.050 287 K CA 1.519 57.845 56.287 0.064 0.000 0.938 287 K CB -0.109 32.381 32.500 -0.017 0.000 0.718 287 K HN 0.459 nan 8.250 nan 0.000 0.442 288 K N 0.812 121.310 120.400 0.164 0.000 2.057 288 K HA -0.151 4.202 4.320 0.056 0.000 0.207 288 K C 2.096 178.876 176.600 0.299 0.000 1.049 288 K CA 0.957 57.391 56.287 0.245 0.000 0.931 288 K CB -0.051 32.631 32.500 0.303 0.000 0.714 288 K HN -0.002 nan 8.250 nan 0.000 0.440 289 L N 0.892 122.198 121.223 0.138 0.000 2.027 289 L HA -0.065 4.309 4.340 0.056 0.000 0.206 289 L C 2.153 178.987 176.870 -0.061 0.000 1.074 289 L CA 2.016 56.737 54.840 -0.199 0.000 0.745 289 L CB -0.752 40.863 42.059 -0.741 0.000 0.898 289 L HN 0.181 nan 8.230 nan 0.000 0.433 290 A N -0.340 122.479 122.820 -0.001 0.000 1.917 290 A HA -0.264 4.090 4.320 0.056 0.000 0.219 290 A C 2.188 179.796 177.584 0.040 0.000 1.182 290 A CA 2.069 54.133 52.037 0.045 0.000 0.633 290 A CB -0.891 18.250 19.000 0.234 0.000 0.819 290 A HN 0.650 nan 8.150 nan 0.000 0.448 291 N N -0.044 118.708 118.700 0.087 0.000 2.120 291 N HA -0.121 4.653 4.740 0.056 0.000 0.188 291 N C 1.808 177.360 175.510 0.069 0.000 1.024 291 N CA 1.636 54.720 53.050 0.056 0.000 0.852 291 N CB -0.336 38.205 38.487 0.090 0.000 1.003 291 N HN 0.276 nan 8.380 nan 0.000 0.424 292 V N 2.045 122.034 119.914 0.124 0.000 2.295 292 V HA -0.214 3.939 4.120 0.056 0.000 0.246 292 V C 2.388 178.547 176.094 0.108 0.000 1.049 292 V CA 1.439 63.828 62.300 0.148 0.000 1.024 292 V CB -0.406 31.587 31.823 0.283 0.000 0.648 292 V HN 0.290 nan 8.190 nan 0.000 0.447 293 M N -0.207 119.447 119.600 0.089 0.000 2.267 293 M HA -0.133 4.380 4.480 0.056 0.000 0.263 293 M C 1.910 178.270 176.300 0.100 0.000 1.063 293 M CA 1.980 57.342 55.300 0.104 0.000 1.090 293 M CB -0.396 32.253 32.600 0.081 0.000 1.392 293 M HN 0.393 nan 8.290 nan 0.000 0.422 294 A N -0.232 122.618 122.820 0.050 0.000 2.348 294 A HA 0.159 4.512 4.320 0.056 0.000 0.224 294 A C 1.080 178.671 177.584 0.011 0.000 1.227 294 A CA -0.071 51.980 52.037 0.022 0.000 0.885 294 A CB -0.231 18.744 19.000 -0.041 0.000 0.933 294 A HN 0.445 nan 8.150 nan 0.000 0.506 295 S N -0.482 115.233 115.700 0.026 0.000 2.573 295 S HA 0.420 4.923 4.470 0.056 0.000 0.277 295 S C 1.300 175.900 174.600 -0.000 0.000 1.346 295 S CA 0.035 58.244 58.200 0.016 0.000 1.034 295 S CB 1.222 64.441 63.200 0.033 0.000 0.879 295 S HN 0.929 nan 8.310 nan 0.000 0.528 296 A N 1.963 124.778 122.820 -0.008 0.000 1.933 296 A HA -0.074 4.280 4.320 0.056 0.000 0.218 296 A C 1.793 179.353 177.584 -0.039 0.000 1.175 296 A CA 1.774 53.796 52.037 -0.025 0.000 0.628 296 A CB -1.120 17.873 19.000 -0.011 0.000 0.814 296 A HN 0.894 nan 8.150 nan 0.000 0.444 297 D N -0.537 119.849 120.400 -0.023 0.000 2.084 297 D HA -0.093 4.581 4.640 0.056 0.000 0.194 297 D C 2.103 178.375 176.300 -0.047 0.000 0.990 297 D CA 1.946 55.928 54.000 -0.029 0.000 0.826 297 D CB -0.674 40.121 40.800 -0.009 0.000 0.971 297 D HN 0.398 nan 8.370 nan 0.000 0.453 298 T N 0.233 114.771 114.554 -0.027 0.000 2.674 298 T HA -0.099 4.285 4.350 0.056 0.000 0.265 298 T C 2.221 176.845 174.700 -0.127 0.000 1.039 298 T CA 0.920 62.995 62.100 -0.041 0.000 1.150 298 T CB -0.463 68.420 68.868 0.024 0.000 0.864 298 T HN -0.044 nan 8.240 nan 0.000 0.427 299 V N 1.424 121.280 119.914 -0.098 0.000 2.407 299 V HA -0.163 3.991 4.120 0.056 0.000 0.248 299 V C 2.552 178.512 176.094 -0.223 0.000 1.055 299 V CA 1.767 63.979 62.300 -0.146 0.000 1.049 299 V CB -0.557 31.245 31.823 -0.035 0.000 0.662 299 V HN 0.552 nan 8.190 nan 0.000 0.455 300 E N -0.238 119.855 120.200 -0.178 0.000 2.077 300 E HA -0.301 4.082 4.350 0.056 0.000 0.193 300 E C 2.300 178.780 176.600 -0.200 0.000 0.989 300 E CA 1.587 57.870 56.400 -0.195 0.000 0.800 300 E CB -0.065 29.551 29.700 -0.140 0.000 0.746 300 E HN 0.685 nan 8.360 nan 0.000 0.452 301 Q N -0.305 119.385 119.800 -0.182 0.000 2.119 301 Q HA -0.133 4.241 4.340 0.056 0.000 0.201 301 Q C 1.975 177.822 176.000 -0.254 0.000 0.972 301 Q CA 1.226 56.925 55.803 -0.173 0.000 0.847 301 Q CB -0.073 28.589 28.738 -0.126 0.000 0.903 301 Q HN 0.319 nan 8.270 nan 0.000 0.433 302 A N 0.469 123.041 122.820 -0.413 0.000 1.929 302 A HA -0.089 4.264 4.320 0.056 0.000 0.216 302 A C 1.937 179.216 177.584 -0.507 0.000 1.176 302 A CA 0.853 52.478 52.037 -0.687 0.000 0.628 302 A CB -0.410 17.621 19.000 -1.615 0.000 0.816 302 A HN 0.411 nan 8.150 nan 0.000 0.444 303 L N -1.001 119.993 121.223 -0.381 0.000 2.179 303 L HA 0.021 4.395 4.340 0.056 0.000 0.208 303 L C 1.144 177.857 176.870 -0.261 0.000 1.096 303 L CA 0.230 54.926 54.840 -0.240 0.000 0.779 303 L CB -0.357 41.571 42.059 -0.219 0.000 0.922 303 L HN 0.262 nan 8.230 nan 0.000 0.443 304 R N 1.348 121.704 120.500 -0.240 0.000 2.594 304 R HA 0.137 4.511 4.340 0.056 0.000 0.272 304 R C -2.140 174.065 176.300 -0.157 0.000 1.074 304 R CA -1.694 54.293 56.100 -0.188 0.000 1.105 304 R CB 0.085 30.335 30.300 -0.084 0.000 1.008 304 R HN -0.065 nan 8.270 nan 0.000 0.472 305 P HA -0.037 nan 4.420 nan 0.000 0.267 305 P C -0.616 176.641 177.300 -0.071 0.000 1.209 305 P CA 0.101 63.139 63.100 -0.104 0.000 0.763 305 P CB 0.961 32.600 31.700 -0.101 0.000 0.816 306 Q N 0.935 120.693 119.800 -0.070 0.000 2.282 306 Q HA 0.412 4.785 4.340 0.056 0.000 0.206 306 Q C 0.509 176.482 176.000 -0.045 0.000 0.878 306 Q CA -0.006 55.763 55.803 -0.057 0.000 0.944 306 Q CB 0.831 29.532 28.738 -0.063 0.000 1.100 306 Q HN 0.604 nan 8.270 nan 0.000 0.509 307 A N -0.198 122.594 122.820 -0.048 0.000 2.581 307 A HA 0.396 4.750 4.320 0.056 0.000 0.290 307 A C -1.380 176.172 177.584 -0.053 0.000 1.119 307 A CA -0.801 51.211 52.037 -0.042 0.000 0.670 307 A CB 0.821 19.801 19.000 -0.033 0.000 1.280 307 A HN -0.003 nan 8.150 nan 0.000 0.425 308 D N 0.155 120.527 120.400 -0.046 0.000 2.455 308 D HA 0.388 5.062 4.640 0.056 0.000 0.241 308 D C 1.266 177.523 176.300 -0.071 0.000 1.138 308 D CA 2.145 56.112 54.000 -0.056 0.000 0.877 308 D CB 1.002 41.781 40.800 -0.036 0.000 1.187 308 D HN 1.512 nan 8.370 nan 0.000 0.451 309 G N 2.599 111.327 108.800 -0.120 0.000 2.217 309 G HA2 -0.274 3.719 3.960 0.056 0.000 0.246 309 G HA3 -0.274 3.719 3.960 0.056 0.000 0.246 309 G C 0.391 175.148 174.900 -0.239 0.000 0.990 309 G CA -0.172 44.841 45.100 -0.146 0.000 0.627 309 G HN 0.556 nan 8.290 nan 0.000 0.522 310 Q N -0.296 119.380 119.800 -0.207 0.000 2.299 310 Q HA 0.603 4.977 4.340 0.056 0.000 0.246 310 Q C -0.505 175.303 176.000 -0.321 0.000 0.935 310 Q CA -0.185 55.519 55.803 -0.165 0.000 0.887 310 Q CB 0.765 29.452 28.738 -0.085 0.000 1.223 310 Q HN 0.464 nan 8.270 nan 0.000 0.439 311 Y N 0.544 120.818 120.300 -0.042 0.000 2.602 311 Y HA 0.369 4.952 4.550 0.056 0.000 0.330 311 Y C -2.011 173.750 175.900 -0.232 0.000 1.114 311 Y CA -2.636 55.417 58.100 -0.079 0.000 1.182 311 Y CB 0.739 39.209 38.460 0.017 0.000 1.305 311 Y HN 0.511 nan 8.280 nan 0.000 0.502 312 P HA 0.044 nan 4.420 nan 0.000 0.269 312 P C -0.063 176.968 177.300 -0.448 0.000 1.209 312 P CA 0.140 62.843 63.100 -0.661 0.000 0.776 312 P CB 0.618 31.499 31.700 -1.365 0.000 0.876 313 Q N 1.136 120.786 119.800 -0.250 0.000 2.369 313 Q HA -0.136 4.238 4.340 0.056 0.000 0.206 313 Q C -0.073 175.954 176.000 0.045 0.000 0.963 313 Q CA 0.708 56.477 55.803 -0.057 0.000 0.894 313 Q CB -0.309 28.464 28.738 0.057 0.000 0.965 313 Q HN 0.475 nan 8.270 nan 0.000 0.475 314 Y N -1.270 119.105 120.300 0.126 0.000 4.079 314 Y HA -0.236 4.347 4.550 0.057 0.000 0.223 314 Y C 0.040 175.984 175.900 0.074 0.000 1.155 314 Y CA 0.085 58.207 58.100 0.037 0.000 1.805 314 Y CB -2.290 36.111 38.460 -0.097 0.000 1.571 314 Y HN 0.119 nan 8.280 nan 0.000 0.654 315 L N 0.360 121.757 121.223 0.290 0.000 2.439 315 L HA 0.283 4.657 4.340 0.056 0.000 0.261 315 L C 0.649 177.712 176.870 0.320 0.000 1.153 315 L CA -0.540 54.463 54.840 0.272 0.000 0.808 315 L CB 0.514 42.739 42.059 0.278 0.000 1.126 315 L HN 0.038 nan 8.230 nan 0.000 0.460 316 L N 3.622 125.021 121.223 0.294 0.000 2.260 316 L HA 0.350 4.724 4.340 0.056 0.000 0.289 316 L C -2.198 174.813 176.870 0.235 0.000 1.057 316 L CA -1.865 53.188 54.840 0.355 0.000 0.811 316 L CB 0.797 43.111 42.059 0.425 0.000 1.184 316 L HN 0.287 nan 8.230 nan 0.000 0.429 317 P HA 0.111 nan 4.420 nan 0.000 0.274 317 P C -0.074 177.270 177.300 0.074 0.000 1.246 317 P CA -0.270 62.792 63.100 -0.065 0.000 0.795 317 P CB 1.057 32.516 31.700 -0.400 0.000 1.006 318 A N 1.740 124.566 122.820 0.009 0.000 2.348 318 A HA 0.149 4.503 4.320 0.056 0.000 0.224 318 A C 0.678 178.208 177.584 -0.090 0.000 1.227 318 A CA 0.418 52.422 52.037 -0.054 0.000 0.885 318 A CB -0.193 18.736 19.000 -0.118 0.000 0.933 318 A HN 0.396 nan 8.150 nan 0.000 0.506 319 R N -0.444 120.034 120.500 -0.037 0.000 2.589 319 R HA 0.410 4.784 4.340 0.056 0.000 0.293 319 R C 0.173 176.521 176.300 0.080 0.000 0.963 319 R CA -0.808 55.268 56.100 -0.039 0.000 0.905 319 R CB 0.751 31.041 30.300 -0.017 0.000 1.144 319 R HN 0.355 nan 8.270 nan 0.000 0.459 320 H N 1.215 120.386 119.070 0.169 0.000 2.353 320 H HA -0.163 4.427 4.556 0.056 0.000 0.300 320 H C 1.696 177.140 175.328 0.193 0.000 1.090 320 H CA 1.632 57.815 56.048 0.226 0.000 1.327 320 H CB 0.347 30.178 29.762 0.114 0.000 1.383 320 H HN 0.527 nan 8.280 nan 0.000 0.508 321 Q N 1.103 121.037 119.800 0.223 0.000 2.173 321 Q HA -0.124 4.250 4.340 0.056 0.000 0.208 321 Q C 2.362 178.399 176.000 0.062 0.000 0.989 321 Q CA 1.676 57.550 55.803 0.118 0.000 0.872 321 Q CB -0.325 28.452 28.738 0.066 0.000 0.909 321 Q HN 0.252 nan 8.270 nan 0.000 0.420 322 V N -0.506 119.409 119.914 0.002 0.000 2.358 322 V HA -0.231 3.923 4.120 0.056 0.000 0.246 322 V C 1.710 177.709 176.094 -0.159 0.000 1.047 322 V CA 1.822 64.038 62.300 -0.140 0.000 1.035 322 V CB -0.830 30.835 31.823 -0.264 0.000 0.658 322 V HN 0.357 nan 8.190 nan 0.000 0.452 323 Y N 1.086 121.417 120.300 0.051 0.000 2.242 323 Y HA -0.154 4.429 4.550 0.056 0.000 0.291 323 Y C 2.577 178.538 175.900 0.102 0.000 1.137 323 Y CA 1.566 59.736 58.100 0.118 0.000 1.181 323 Y CB -0.440 38.139 38.460 0.197 0.000 0.989 323 Y HN 0.327 nan 8.280 nan 0.000 0.527 324 E N -0.158 120.189 120.200 0.245 0.000 2.051 324 E HA -0.221 4.162 4.350 0.056 0.000 0.192 324 E C 2.408 179.062 176.600 0.091 0.000 0.991 324 E CA 1.172 57.665 56.400 0.155 0.000 0.799 324 E CB -0.337 29.437 29.700 0.123 0.000 0.748 324 E HN 0.452 nan 8.360 nan 0.000 0.449 325 A N 0.849 123.696 122.820 0.045 0.000 1.968 325 A HA -0.079 4.275 4.320 0.056 0.000 0.217 325 A C 2.149 179.726 177.584 -0.011 0.000 1.169 325 A CA 0.862 52.901 52.037 0.003 0.000 0.638 325 A CB -0.369 18.616 19.000 -0.025 0.000 0.812 325 A HN 0.108 nan 8.150 nan 0.000 0.446 326 L N -0.524 120.675 121.223 -0.040 0.000 2.131 326 L HA -0.112 4.262 4.340 0.056 0.000 0.206 326 L C 2.817 179.767 176.870 0.133 0.000 1.087 326 L CA 1.327 56.146 54.840 -0.036 0.000 0.767 326 L CB -0.553 41.247 42.059 -0.432 0.000 0.917 326 L HN 0.657 nan 8.230 nan 0.000 0.441 327 M N -1.040 118.677 119.600 0.196 0.000 2.435 327 M HA -0.219 4.295 4.480 0.056 0.000 0.262 327 M C 1.850 178.235 176.300 0.142 0.000 1.065 327 M CA 1.601 57.056 55.300 0.259 0.000 1.076 327 M CB -0.593 32.172 32.600 0.275 0.000 1.403 327 M HN 0.216 nan 8.290 nan 0.000 0.454 328 Q N 1.452 121.288 119.800 0.060 0.000 1.993 328 Q HA -0.146 4.227 4.340 0.056 0.000 0.202 328 Q C 1.561 177.521 176.000 -0.068 0.000 0.984 328 Q CA 1.875 57.679 55.803 0.002 0.000 0.837 328 Q CB -0.260 28.465 28.738 -0.021 0.000 0.902 328 Q HN 0.658 nan 8.270 nan 0.000 0.423 329 D N -0.687 119.593 120.400 -0.201 0.000 2.213 329 D HA -0.054 4.620 4.640 0.056 0.000 0.205 329 D C -0.066 175.850 176.300 -0.641 0.000 0.961 329 D CA 0.969 54.663 54.000 -0.509 0.000 0.853 329 D CB 0.267 40.565 40.800 -0.837 0.000 0.967 329 D HN 0.230 nan 8.370 nan 0.000 0.496 330 Y N -0.443 119.964 120.300 0.178 0.000 2.749 330 Y HA 0.305 4.888 4.550 0.055 0.000 0.343 330 Y C -1.855 174.255 175.900 0.351 0.000 1.015 330 Y CA -2.554 55.728 58.100 0.304 0.000 1.270 330 Y CB 1.564 40.270 38.460 0.411 0.000 1.097 330 Y HN -0.166 nan 8.280 nan 0.000 0.571 331 P HA -0.180 nan 4.420 nan 0.000 0.222 331 P C 1.440 178.925 177.300 0.308 0.000 1.142 331 P CA 1.531 64.792 63.100 0.268 0.000 0.788 331 P CB 0.298 32.101 31.700 0.172 0.000 0.767 332 I N -2.471 118.325 120.570 0.378 0.000 2.286 332 I HA -0.268 3.935 4.170 0.056 0.000 0.248 332 I C 1.807 178.130 176.117 0.343 0.000 1.115 332 I CA 1.444 62.942 61.300 0.331 0.000 1.392 332 I CB -0.567 37.547 38.000 0.190 0.000 1.065 332 I HN -0.032 nan 8.210 nan 0.000 0.418 333 Y N -0.108 120.459 120.300 0.446 0.000 2.569 333 Y HA -0.210 4.374 4.550 0.056 0.000 0.293 333 Y C 2.797 178.932 175.900 0.391 0.000 1.144 333 Y CA 1.278 59.648 58.100 0.450 0.000 1.321 333 Y CB -0.274 38.434 38.460 0.413 0.000 0.982 333 Y HN 0.115 nan 8.280 nan 0.000 0.558 334 S N -0.341 115.597 115.700 0.396 0.000 2.362 334 S HA -0.186 4.317 4.470 0.056 0.000 0.221 334 S C 2.074 176.790 174.600 0.193 0.000 1.032 334 S CA 1.283 59.639 58.200 0.260 0.000 0.973 334 S CB -0.160 63.152 63.200 0.187 0.000 0.849 334 S HN 0.606 nan 8.310 nan 0.000 0.465 335 E N 0.347 120.661 120.200 0.191 0.000 2.106 335 E HA -0.075 4.309 4.350 0.056 0.000 0.192 335 E C 2.040 178.775 176.600 0.225 0.000 0.984 335 E CA 1.043 57.522 56.400 0.131 0.000 0.806 335 E CB -0.151 29.550 29.700 0.003 0.000 0.750 335 E HN 0.521 nan 8.360 nan 0.000 0.458 336 L N 0.234 121.650 121.223 0.321 0.000 2.093 336 L HA -0.127 4.246 4.340 0.056 0.000 0.208 336 L C 2.657 179.615 176.870 0.145 0.000 1.085 336 L CA 0.902 55.923 54.840 0.302 0.000 0.755 336 L CB -0.511 41.722 42.059 0.290 0.000 0.904 336 L HN 0.197 nan 8.230 nan 0.000 0.435 337 A N -0.212 122.627 122.820 0.032 0.000 1.877 337 A HA -0.301 4.053 4.320 0.056 0.000 0.216 337 A C 2.229 179.698 177.584 -0.192 0.000 1.186 337 A CA 1.937 53.709 52.037 -0.443 0.000 0.620 337 A CB -0.571 18.317 19.000 -0.187 0.000 0.822 337 A HN 0.395 nan 8.150 nan 0.000 0.443 338 Q N -0.184 119.600 119.800 -0.027 0.000 2.077 338 Q HA -0.165 4.209 4.340 0.056 0.000 0.206 338 Q C 1.850 177.860 176.000 0.016 0.000 0.989 338 Q CA 2.191 57.996 55.803 0.002 0.000 0.853 338 Q CB -0.393 28.360 28.738 0.025 0.000 0.907 338 Q HN 0.726 nan 8.270 nan 0.000 0.418 339 I N -0.800 119.810 120.570 0.067 0.000 2.226 339 I HA -0.249 3.955 4.170 0.056 0.000 0.245 339 I C 1.907 178.108 176.117 0.141 0.000 1.100 339 I CA 0.846 62.225 61.300 0.132 0.000 1.374 339 I CB -0.164 37.962 38.000 0.210 0.000 1.057 339 I HN 0.086 nan 8.210 nan 0.000 0.413 340 V N 0.557 120.515 119.914 0.073 0.000 2.809 340 V HA -0.174 3.979 4.120 0.056 0.000 0.256 340 V C 1.338 177.401 176.094 -0.051 0.000 1.080 340 V CA 1.572 63.855 62.300 -0.028 0.000 1.102 340 V CB -0.937 30.877 31.823 -0.015 0.000 0.705 340 V HN 0.437 nan 8.190 nan 0.000 0.475 341 N N -0.340 118.331 118.700 -0.048 0.000 2.322 341 N HA 0.044 4.818 4.740 0.056 0.000 0.194 341 N C 0.562 176.063 175.510 -0.016 0.000 1.126 341 N CA -0.064 52.989 53.050 0.005 0.000 0.845 341 N CB 0.062 38.565 38.487 0.026 0.000 0.976 341 N HN 0.213 nan 8.380 nan 0.000 0.475 342 K N 2.242 122.605 120.400 -0.062 0.000 2.436 342 K HA 0.043 4.396 4.320 0.056 0.000 0.282 342 K C -1.507 175.019 176.600 -0.124 0.000 1.044 342 K CA -1.483 54.760 56.287 -0.073 0.000 1.028 342 K CB 0.716 33.181 32.500 -0.058 0.000 0.919 342 K HN -0.022 nan 8.250 nan 0.000 0.474 343 P HA -0.183 nan 4.420 nan 0.000 0.219 343 P C 0.260 177.488 177.300 -0.121 0.000 1.146 343 P CA 1.224 64.282 63.100 -0.071 0.000 0.808 343 P CB 0.144 31.822 31.700 -0.037 0.000 0.779 344 S N -2.171 113.448 115.700 -0.135 0.000 2.562 344 S HA 0.000 4.504 4.470 0.056 0.000 0.221 344 S C 0.867 175.317 174.600 -0.249 0.000 0.975 344 S CA -0.459 57.652 58.200 -0.148 0.000 0.918 344 S CB -1.243 61.902 63.200 -0.091 0.000 0.772 344 S HN 0.204 nan 8.310 nan 0.000 0.531 345 N N 2.032 120.477 118.700 -0.425 0.000 2.395 345 N HA 0.148 4.921 4.740 0.056 0.000 0.246 345 N C -0.299 174.711 175.510 -0.833 0.000 1.246 345 N CA 0.141 52.727 53.050 -0.773 0.000 0.879 345 N CB 0.300 37.769 38.487 -1.697 0.000 1.098 345 N HN 0.146 nan 8.380 nan 0.000 0.444 346 R N 0.884 121.078 120.500 -0.510 0.000 2.740 346 R HA 0.383 4.756 4.340 0.056 0.000 0.273 346 R C -1.210 175.199 176.300 0.182 0.000 0.998 346 R CA -0.789 55.169 56.100 -0.235 0.000 0.900 346 R CB 1.435 31.434 30.300 -0.502 0.000 1.223 346 R HN 0.228 nan 8.270 nan 0.000 0.466 347 V N 2.819 122.907 119.914 0.290 0.000 2.583 347 V HA 0.190 4.344 4.120 0.056 0.000 0.287 347 V C 0.033 176.365 176.094 0.397 0.000 1.051 347 V CA -0.363 62.156 62.300 0.365 0.000 1.010 347 V CB 0.651 32.618 31.823 0.240 0.000 0.988 347 V HN 0.510 nan 8.190 nan 0.000 0.478 348 F N 7.087 127.115 119.950 0.130 0.000 2.434 348 F HA 0.437 4.998 4.527 0.056 0.000 0.358 348 F C 0.447 176.251 175.800 0.007 0.000 1.136 348 F CA -0.361 57.648 58.000 0.016 0.000 1.157 348 F CB -0.119 38.699 39.000 -0.302 0.000 1.167 348 F HN 0.364 nan 8.300 nan 0.000 0.539 349 R N 6.911 127.277 120.500 -0.224 0.000 2.670 349 R HA 0.625 4.998 4.340 0.056 0.000 0.289 349 R C -1.270 174.763 176.300 -0.444 0.000 0.965 349 R CA -0.951 54.962 56.100 -0.311 0.000 0.899 349 R CB 2.334 32.597 30.300 -0.061 0.000 1.173 349 R HN 0.670 nan 8.270 nan 0.000 0.456 350 L N 0.563 121.511 121.223 -0.459 0.000 2.370 350 L HA 0.515 4.888 4.340 0.056 0.000 0.266 350 L C 1.020 177.740 176.870 -0.250 0.000 1.002 350 L CA -1.121 53.474 54.840 -0.409 0.000 0.818 350 L CB 2.085 43.788 42.059 -0.593 0.000 1.325 350 L HN 0.669 nan 8.230 nan 0.000 0.418 351 G N 0.984 109.674 108.800 -0.185 0.000 2.750 351 G HA2 0.150 4.144 3.960 0.056 0.000 0.250 351 G HA3 0.150 4.144 3.960 0.056 0.000 0.250 351 G C -1.890 172.964 174.900 -0.076 0.000 1.230 351 G CA -0.687 44.349 45.100 -0.107 0.000 0.883 351 G HN 0.487 nan 8.290 nan 0.000 0.573 352 P HA -0.058 nan 4.420 nan 0.000 0.218 352 P C 1.142 178.463 177.300 0.034 0.000 1.148 352 P CA 0.963 64.105 63.100 0.070 0.000 0.822 352 P CB 0.282 32.028 31.700 0.077 0.000 0.784 353 E N -0.713 119.485 120.200 -0.003 0.000 2.403 353 E HA 0.027 4.411 4.350 0.056 0.000 0.188 353 E C 1.698 178.303 176.600 0.008 0.000 1.056 353 E CA -0.212 56.187 56.400 -0.001 0.000 0.892 353 E CB -0.833 28.892 29.700 0.042 0.000 1.049 353 E HN 0.066 nan 8.360 nan 0.000 0.465 354 V N 1.494 121.383 119.914 -0.042 0.000 2.278 354 V HA -0.377 3.776 4.120 0.056 0.000 0.251 354 V C 2.136 178.288 176.094 0.096 0.000 1.062 354 V CA 2.067 64.358 62.300 -0.014 0.000 1.038 354 V CB -0.068 31.681 31.823 -0.124 0.000 0.646 354 V HN 0.275 nan 8.190 nan 0.000 0.447 355 R N -0.740 119.775 120.500 0.025 0.000 2.091 355 R HA -0.150 4.223 4.340 0.056 0.000 0.238 355 R C 2.304 178.638 176.300 0.058 0.000 1.136 355 R CA 2.071 58.198 56.100 0.046 0.000 0.959 355 R CB -0.943 29.316 30.300 -0.068 0.000 0.856 355 R HN 0.574 nan 8.270 nan 0.000 0.437 356 T N -0.073 114.507 114.554 0.043 0.000 2.737 356 T HA -0.180 4.204 4.350 0.056 0.000 0.265 356 T C 1.256 176.000 174.700 0.074 0.000 1.038 356 T CA 1.158 63.285 62.100 0.045 0.000 1.144 356 T CB -0.324 68.567 68.868 0.038 0.000 0.866 356 T HN 0.464 nan 8.240 nan 0.000 0.434 357 W N 1.159 122.430 121.300 -0.047 0.000 2.350 357 W HA -0.082 4.612 4.660 0.056 0.000 0.289 357 W C 1.650 178.140 176.519 -0.048 0.000 1.215 357 W CA 0.485 57.798 57.345 -0.053 0.000 1.236 357 W CB -0.287 29.130 29.460 -0.070 0.000 1.130 357 W HN 0.081 nan 8.180 nan 0.000 0.541 358 L N 0.951 122.324 121.223 0.251 0.000 2.093 358 L HA -0.143 4.230 4.340 0.056 0.000 0.208 358 L C 2.288 179.145 176.870 -0.023 0.000 1.085 358 L CA 1.816 56.752 54.840 0.160 0.000 0.755 358 L CB -1.294 40.898 42.059 0.221 0.000 0.904 358 L HN -0.049 nan 8.230 nan 0.000 0.435 359 K N -0.653 119.732 120.400 -0.026 0.000 2.057 359 K HA -0.155 4.199 4.320 0.056 0.000 0.206 359 K C 1.689 178.205 176.600 -0.140 0.000 1.050 359 K CA 1.376 57.627 56.287 -0.061 0.000 0.935 359 K CB -0.183 32.296 32.500 -0.036 0.000 0.715 359 K HN 0.267 nan 8.250 nan 0.000 0.439 360 D N 0.799 121.074 120.400 -0.209 0.000 2.144 360 D HA -0.122 4.551 4.640 0.056 0.000 0.199 360 D C 1.827 177.880 176.300 -0.411 0.000 0.984 360 D CA 1.194 55.017 54.000 -0.295 0.000 0.834 360 D CB -0.150 40.435 40.800 -0.358 0.000 0.955 360 D HN 0.194 nan 8.370 nan 0.000 0.465 361 A N 1.551 124.024 122.820 -0.578 0.000 1.902 361 A HA -0.209 4.144 4.320 0.056 0.000 0.217 361 A C 1.995 179.379 177.584 -0.333 0.000 1.181 361 A CA 2.007 53.666 52.037 -0.629 0.000 0.623 361 A CB -0.572 17.947 19.000 -0.802 0.000 0.818 361 A HN 0.380 nan 8.150 nan 0.000 0.443 362 K N -0.269 120.003 120.400 -0.213 0.000 2.515 362 K HA -0.079 4.275 4.320 0.056 0.000 0.196 362 K C 1.297 177.823 176.600 -0.123 0.000 1.038 362 K CA 1.404 57.613 56.287 -0.131 0.000 0.967 362 K CB -0.156 32.298 32.500 -0.076 0.000 0.780 362 K HN 0.582 nan 8.250 nan 0.000 0.483 363 Q N 0.163 119.872 119.800 -0.152 0.000 2.360 363 Q HA 0.077 4.450 4.340 0.056 0.000 0.202 363 Q C 1.278 177.199 176.000 -0.131 0.000 0.915 363 Q CA 0.206 55.934 55.803 -0.124 0.000 0.943 363 Q CB 0.987 29.652 28.738 -0.122 0.000 1.064 363 Q HN 0.235 nan 8.270 nan 0.000 0.511 364 V N -1.002 118.811 119.914 -0.168 0.000 3.305 364 V HA -0.036 4.117 4.120 0.056 0.000 0.247 364 V C 1.247 177.248 176.094 -0.155 0.000 1.426 364 V CA 0.227 62.430 62.300 -0.162 0.000 1.162 364 V CB 0.621 32.323 31.823 -0.201 0.000 0.961 364 V HN 0.148 nan 8.190 nan 0.000 0.449 365 L N 1.350 122.462 121.223 -0.185 0.000 2.027 365 L HA 0.037 4.410 4.340 0.056 0.000 0.206 365 L C -0.404 176.419 176.870 -0.079 0.000 1.074 365 L CA 2.665 57.414 54.840 -0.152 0.000 0.745 365 L CB -1.673 40.285 42.059 -0.168 0.000 0.898 365 L HN 0.263 nan 8.230 nan 0.000 0.433 366 P HA -0.166 nan 4.420 nan 0.000 0.218 366 P C 1.335 178.615 177.300 -0.033 0.000 1.148 366 P CA 1.305 64.381 63.100 -0.039 0.000 0.822 366 P CB 0.054 31.730 31.700 -0.040 0.000 0.784 367 E N -0.423 119.750 120.200 -0.044 0.000 2.046 367 E HA -0.110 4.273 4.350 0.056 0.000 0.190 367 E C 2.131 178.715 176.600 -0.026 0.000 0.982 367 E CA 1.148 57.528 56.400 -0.034 0.000 0.800 367 E CB -0.641 29.034 29.700 -0.042 0.000 0.756 367 E HN 0.128 nan 8.360 nan 0.000 0.449 368 A N 1.248 124.048 122.820 -0.034 0.000 1.978 368 A HA -0.151 4.203 4.320 0.056 0.000 0.220 368 A C 2.130 179.714 177.584 0.000 0.000 1.170 368 A CA 1.142 53.168 52.037 -0.018 0.000 0.636 368 A CB -0.490 18.493 19.000 -0.028 0.000 0.810 368 A HN 0.134 nan 8.150 nan 0.000 0.448 369 L N -1.909 119.313 121.223 -0.002 0.000 2.446 369 L HA 0.323 4.696 4.340 0.056 0.000 0.219 369 L C 1.310 178.183 176.870 0.005 0.000 1.116 369 L CA 0.362 55.207 54.840 0.009 0.000 0.844 369 L CB -0.657 41.410 42.059 0.013 0.000 0.970 369 L HN 0.629 nan 8.230 nan 0.000 0.457 370 G N 0.000 108.800 108.800 -0.000 0.000 5.446 370 G HA2 0.000 3.994 3.960 0.056 0.000 0.244 370 G HA3 0.000 3.994 3.960 0.056 0.000 0.244 370 G CA 0.000 45.101 45.100 0.001 0.000 0.502 370 G HN 0.000 nan 8.290 nan 0.000 0.925