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 4thi_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 0.000 176.067 176.117 -0.083 0.000 1.063 9 I CA 0.000 61.228 61.300 -0.120 0.000 1.566 9 I CB 0.000 37.844 38.000 -0.260 0.000 1.214 10 T N 6.530 121.033 114.554 -0.084 0.000 2.848 10 T HA 0.656 5.042 4.350 0.059 0.000 0.285 10 T C -0.527 174.114 174.700 -0.099 0.000 0.995 10 T CA -0.509 61.551 62.100 -0.066 0.000 0.970 10 T CB 1.641 70.485 68.868 -0.039 0.000 0.976 10 T HN 0.248 nan 8.240 nan 0.000 0.441 11 L N 3.100 124.235 121.223 -0.146 0.000 2.307 11 L HA 0.525 4.901 4.340 0.059 0.000 0.284 11 L C 0.270 177.006 176.870 -0.223 0.000 1.023 11 L CA -0.917 53.812 54.840 -0.186 0.000 0.810 11 L CB 1.539 43.432 42.059 -0.276 0.000 1.231 11 L HN 0.372 nan 8.230 nan 0.000 0.423 12 K N 2.821 123.119 120.400 -0.171 0.000 2.248 12 K HA 0.567 4.923 4.320 0.059 0.000 0.281 12 K C -1.017 175.464 176.600 -0.199 0.000 1.054 12 K CA -0.396 55.788 56.287 -0.172 0.000 0.903 12 K CB 1.656 34.088 32.500 -0.114 0.000 1.077 12 K HN 0.270 nan 8.250 nan 0.000 0.474 13 V N 1.192 120.949 119.914 -0.261 0.000 2.914 13 V HA 0.737 4.892 4.120 0.059 0.000 0.314 13 V C -0.855 175.201 176.094 -0.064 0.000 1.084 13 V CA -1.153 61.011 62.300 -0.227 0.000 0.963 13 V CB 1.936 33.482 31.823 -0.461 0.000 1.025 13 V HN 0.822 nan 8.190 nan 0.000 0.432 14 A N 3.856 126.722 122.820 0.076 0.000 2.385 14 A HA 0.840 5.196 4.320 0.059 0.000 0.290 14 A C -0.556 177.180 177.584 0.254 0.000 1.094 14 A CA -0.550 51.611 52.037 0.207 0.000 0.729 14 A CB 0.874 20.031 19.000 0.261 0.000 1.194 14 A HN 1.003 nan 8.150 nan 0.000 0.442 15 I N -0.807 119.918 120.570 0.258 0.000 3.021 15 I HA 0.473 4.678 4.170 0.059 0.000 0.303 15 I C 0.068 176.262 176.117 0.128 0.000 1.044 15 I CA -0.832 60.591 61.300 0.204 0.000 1.266 15 I CB 0.464 38.577 38.000 0.189 0.000 1.447 15 I HN 0.608 nan 8.210 nan 0.000 0.593 16 Y N 4.713 124.974 120.300 -0.066 0.000 2.496 16 Y HA 0.212 4.796 4.550 0.057 0.000 0.334 16 Y C -1.530 174.256 175.900 -0.191 0.000 1.080 16 Y CA -1.840 56.193 58.100 -0.112 0.000 1.355 16 Y CB 0.548 38.919 38.460 -0.149 0.000 1.193 16 Y HN 0.453 nan 8.280 nan 0.000 0.523 17 P HA -0.162 nan 4.420 nan 0.000 0.219 17 P C -0.483 176.501 177.300 -0.526 0.000 1.150 17 P CA 1.326 64.031 63.100 -0.657 0.000 0.814 17 P CB 0.180 31.337 31.700 -0.904 0.000 0.787 18 Y N 1.856 121.955 120.300 -0.334 0.000 2.724 18 Y HA 0.326 4.913 4.550 0.061 0.000 0.332 18 Y C 0.918 176.934 175.900 0.193 0.000 1.276 18 Y CA -1.383 56.695 58.100 -0.037 0.000 1.597 18 Y CB -0.482 37.952 38.460 -0.044 0.000 1.584 18 Y HN -0.171 nan 8.280 nan 0.000 0.478 19 V N -1.509 118.589 119.914 0.306 0.000 3.130 19 V HA 0.563 4.719 4.120 0.059 0.000 0.310 19 V C -2.417 173.877 176.094 0.333 0.000 1.158 19 V CA -2.699 59.785 62.300 0.306 0.000 1.029 19 V CB 2.153 34.075 31.823 0.165 0.000 1.057 19 V HN 0.018 nan 8.190 nan 0.000 0.436 20 P HA -0.030 nan 4.420 nan 0.000 0.216 20 P C -0.097 177.290 177.300 0.145 0.000 1.150 20 P CA 1.832 64.980 63.100 0.081 0.000 0.843 20 P CB 0.152 31.749 31.700 -0.172 0.000 0.787 21 D N -2.499 118.004 120.400 0.172 0.000 2.328 21 D HA 0.102 4.777 4.640 0.059 0.000 0.243 21 D C -2.085 174.350 176.300 0.225 0.000 1.324 21 D CA -2.039 52.052 54.000 0.153 0.000 0.966 21 D CB 0.926 41.779 40.800 0.089 0.000 1.324 21 D HN -0.035 nan 8.370 nan 0.000 0.549 22 P HA -0.036 nan 4.420 nan 0.000 0.221 22 P C 1.164 178.539 177.300 0.127 0.000 1.150 22 P CA 0.420 63.624 63.100 0.173 0.000 0.800 22 P CB 0.407 32.147 31.700 0.067 0.000 0.787 23 A N 0.598 123.455 122.820 0.063 0.000 1.972 23 A HA -0.148 4.207 4.320 0.059 0.000 0.219 23 A C 2.465 180.043 177.584 -0.011 0.000 1.169 23 A CA 1.140 53.175 52.037 -0.003 0.000 0.635 23 A CB -1.134 17.862 19.000 -0.007 0.000 0.810 23 A HN 0.042 nan 8.150 nan 0.000 0.446 24 R N -2.018 118.494 120.500 0.019 0.000 2.092 24 R HA -0.048 4.327 4.340 0.059 0.000 0.231 24 R C 1.725 177.960 176.300 -0.108 0.000 1.119 24 R CA 1.386 57.449 56.100 -0.061 0.000 0.970 24 R CB -0.304 29.936 30.300 -0.100 0.000 0.864 24 R HN 0.574 nan 8.270 nan 0.000 0.440 25 F N 0.621 120.550 119.950 -0.033 0.000 2.113 25 F HA -0.183 4.378 4.527 0.057 0.000 0.297 25 F C 2.770 178.534 175.800 -0.061 0.000 1.103 25 F CA 1.512 59.503 58.000 -0.015 0.000 1.248 25 F CB -0.306 38.711 39.000 0.029 0.000 0.999 25 F HN 0.067 nan 8.300 nan 0.000 0.475 26 Q N 0.266 120.066 119.800 0.001 0.000 2.135 26 Q HA -0.203 4.173 4.340 0.059 0.000 0.204 26 Q C 2.205 178.030 176.000 -0.293 0.000 0.981 26 Q CA 1.588 57.164 55.803 -0.379 0.000 0.856 26 Q CB -0.221 28.135 28.738 -0.637 0.000 0.902 26 Q HN 0.391 nan 8.270 nan 0.000 0.425 27 A N 0.334 123.065 122.820 -0.148 0.000 1.968 27 A HA 0.029 4.385 4.320 0.059 0.000 0.217 27 A C 2.206 179.779 177.584 -0.018 0.000 1.169 27 A CA 1.266 53.257 52.037 -0.078 0.000 0.638 27 A CB -0.690 18.271 19.000 -0.066 0.000 0.812 27 A HN 0.534 nan 8.150 nan 0.000 0.446 28 A N -0.432 122.370 122.820 -0.030 0.000 1.898 28 A HA 0.038 4.393 4.320 0.059 0.000 0.216 28 A C 2.195 179.825 177.584 0.076 0.000 1.181 28 A CA 1.669 53.698 52.037 -0.013 0.000 0.620 28 A CB -0.863 18.079 19.000 -0.098 0.000 0.819 28 A HN 0.341 nan 8.150 nan 0.000 0.442 29 V N -0.150 119.848 119.914 0.140 0.000 2.295 29 V HA -0.227 3.928 4.120 0.059 0.000 0.246 29 V C 2.500 178.779 176.094 0.308 0.000 1.049 29 V CA 1.961 64.409 62.300 0.246 0.000 1.024 29 V CB -0.803 31.237 31.823 0.361 0.000 0.648 29 V HN 0.593 nan 8.190 nan 0.000 0.447 30 L N 0.729 122.143 121.223 0.319 0.000 2.046 30 L HA -0.169 4.207 4.340 0.059 0.000 0.208 30 L C 2.122 179.141 176.870 0.248 0.000 1.077 30 L CA 2.448 57.491 54.840 0.339 0.000 0.747 30 L CB -0.949 41.279 42.059 0.281 0.000 0.896 30 L HN 0.407 nan 8.230 nan 0.000 0.432 31 D N -1.364 119.128 120.400 0.154 0.000 2.097 31 D HA -0.204 4.471 4.640 0.059 0.000 0.195 31 D C 2.020 178.384 176.300 0.106 0.000 0.989 31 D CA 1.221 55.282 54.000 0.101 0.000 0.827 31 D CB 0.047 40.879 40.800 0.053 0.000 0.966 31 D HN 0.398 nan 8.370 nan 0.000 0.456 32 Q N -0.703 119.176 119.800 0.133 0.000 2.123 32 Q HA -0.110 4.265 4.340 0.059 0.000 0.199 32 Q C 2.149 178.256 176.000 0.178 0.000 0.966 32 Q CA 0.616 56.495 55.803 0.127 0.000 0.845 32 Q CB -0.600 28.212 28.738 0.123 0.000 0.907 32 Q HN 0.602 nan 8.270 nan 0.000 0.439 33 W N 1.899 123.227 121.300 0.046 0.000 2.355 33 W HA -0.211 4.456 4.660 0.012 0.000 0.309 33 W C 1.490 178.022 176.519 0.022 0.000 1.206 33 W CA 1.258 58.623 57.345 0.034 0.000 1.284 33 W CB 0.089 29.576 29.460 0.044 0.000 1.145 33 W HN 0.259 nan 8.180 nan 0.000 0.502 34 Q N 0.078 119.895 119.800 0.028 0.000 2.297 34 Q HA -0.198 4.178 4.340 0.059 0.000 0.208 34 Q C 2.171 178.087 176.000 -0.139 0.000 0.981 34 Q CA 1.363 57.106 55.803 -0.099 0.000 0.876 34 Q CB -0.216 28.538 28.738 0.027 0.000 0.921 34 Q HN 0.361 nan 8.270 nan 0.000 0.446 35 R N -0.013 120.430 120.500 -0.094 0.000 2.148 35 R HA -0.095 4.281 4.340 0.059 0.000 0.223 35 R C 1.817 178.033 176.300 -0.141 0.000 1.088 35 R CA 1.081 57.129 56.100 -0.087 0.000 0.985 35 R CB 0.116 30.392 30.300 -0.039 0.000 0.880 35 R HN 0.375 nan 8.270 nan 0.000 0.451 36 Q N -0.570 119.093 119.800 -0.228 0.000 2.394 36 Q HA 0.079 4.455 4.340 0.059 0.000 0.218 36 Q C 0.043 175.791 176.000 -0.419 0.000 0.907 36 Q CA 0.453 56.093 55.803 -0.271 0.000 0.919 36 Q CB 0.959 29.551 28.738 -0.243 0.000 1.051 36 Q HN 0.061 nan 8.270 nan 0.000 0.538 37 E N 0.835 120.619 120.200 -0.693 0.000 3.666 37 E HA 0.133 4.519 4.350 0.059 0.000 0.230 37 E C -2.186 174.064 176.600 -0.584 0.000 1.235 37 E CA -1.304 54.634 56.400 -0.770 0.000 1.096 37 E CB 1.332 30.204 29.700 -1.380 0.000 1.287 37 E HN 0.132 nan 8.360 nan 0.000 0.406 38 P HA -0.098 nan 4.420 nan 0.000 0.225 38 P C 1.158 178.409 177.300 -0.080 0.000 1.148 38 P CA 0.775 63.782 63.100 -0.155 0.000 0.779 38 P CB 0.402 32.039 31.700 -0.105 0.000 0.780 39 G N -0.074 108.671 108.800 -0.092 0.000 2.539 39 G HA2 0.039 4.035 3.960 0.059 0.000 0.215 39 G HA3 0.039 4.035 3.960 0.059 0.000 0.215 39 G C 0.481 175.390 174.900 0.016 0.000 1.141 39 G CA 0.045 45.125 45.100 -0.034 0.000 0.806 39 G HN 0.163 nan 8.290 nan 0.000 0.533 40 V N 1.634 121.580 119.914 0.054 0.000 2.389 40 V HA 0.266 4.421 4.120 0.059 0.000 0.264 40 V C 0.328 176.612 176.094 0.316 0.000 1.049 40 V CA -0.915 61.500 62.300 0.191 0.000 0.932 40 V CB 0.942 32.971 31.823 0.344 0.000 1.011 40 V HN 0.218 nan 8.190 nan 0.000 0.475 41 K N 5.624 126.113 120.400 0.148 0.000 2.295 41 K HA 0.430 4.786 4.320 0.059 0.000 0.270 41 K C -0.850 175.758 176.600 0.013 0.000 1.011 41 K CA 0.076 56.426 56.287 0.104 0.000 0.953 41 K CB 0.519 33.047 32.500 0.046 0.000 0.956 41 K HN 0.614 nan 8.250 nan 0.000 0.477 42 L N 3.451 124.648 121.223 -0.043 0.000 2.341 42 L HA 0.395 4.771 4.340 0.059 0.000 0.278 42 L C -0.292 176.439 176.870 -0.232 0.000 1.005 42 L CA -0.602 54.065 54.840 -0.289 0.000 0.818 42 L CB 1.809 43.564 42.059 -0.507 0.000 1.259 42 L HN 0.721 nan 8.230 nan 0.000 0.418 43 E N 3.413 123.448 120.200 -0.275 0.000 2.149 43 E HA 0.329 4.714 4.350 0.059 0.000 0.255 43 E C -1.267 175.232 176.600 -0.168 0.000 0.888 43 E CA -0.709 55.616 56.400 -0.124 0.000 0.742 43 E CB 0.794 30.453 29.700 -0.069 0.000 1.164 43 E HN 0.302 nan 8.360 nan 0.000 0.422 44 F N 2.641 122.582 119.950 -0.015 0.000 2.504 44 F HA 0.128 4.695 4.527 0.067 0.000 0.369 44 F C 1.163 176.964 175.800 0.002 0.000 1.082 44 F CA 0.259 58.255 58.000 -0.005 0.000 1.216 44 F CB 1.023 40.028 39.000 0.009 0.000 1.108 44 F HN 0.258 nan 8.300 nan 0.000 0.554 45 T N -0.580 114.073 114.554 0.165 0.000 2.930 45 T HA 0.355 4.741 4.350 0.059 0.000 0.290 45 T C -1.001 173.773 174.700 0.123 0.000 1.052 45 T CA -1.148 61.017 62.100 0.108 0.000 1.017 45 T CB 1.975 70.869 68.868 0.044 0.000 1.137 45 T HN 0.355 nan 8.240 nan 0.000 0.511 46 D N 0.484 120.940 120.400 0.092 0.000 2.280 46 D HA 0.387 5.063 4.640 0.059 0.000 0.243 46 D C -1.582 174.798 176.300 0.134 0.000 1.129 46 D CA 0.018 54.059 54.000 0.068 0.000 0.848 46 D CB 0.931 41.745 40.800 0.024 0.000 1.107 46 D HN 0.620 nan 8.370 nan 0.000 0.471 47 W N 3.471 124.701 121.300 -0.117 0.000 3.439 47 W HA 0.245 4.945 4.660 0.067 0.000 0.323 47 W C -1.960 174.453 176.519 -0.176 0.000 1.174 47 W CA -0.715 56.547 57.345 -0.139 0.000 1.224 47 W CB 1.284 30.657 29.460 -0.144 0.000 1.348 47 W HN 0.112 nan 8.180 nan 0.000 0.498 48 D N 2.364 122.176 120.400 -0.981 0.000 2.481 48 D HA 0.230 4.905 4.640 0.059 0.000 0.246 48 D C 1.005 176.591 176.300 -1.190 0.000 1.109 48 D CA 0.087 53.541 54.000 -0.910 0.000 0.845 48 D CB 1.958 42.500 40.800 -0.430 0.000 1.160 48 D HN 0.266 nan 8.370 nan 0.000 0.534 49 S N 2.811 117.815 115.700 -1.160 0.000 2.442 49 S HA -0.198 4.308 4.470 0.059 0.000 0.236 49 S C 1.613 175.742 174.600 -0.785 0.000 1.007 49 S CA 0.650 58.344 58.200 -0.843 0.000 0.965 49 S CB -0.523 62.533 63.200 -0.241 0.000 0.773 49 S HN 0.585 nan 8.310 nan 0.000 0.504 50 Y N 2.694 122.734 120.300 -0.432 0.000 2.439 50 Y HA 0.040 4.625 4.550 0.060 0.000 0.292 50 Y C 2.467 178.187 175.900 -0.300 0.000 1.130 50 Y CA 1.069 58.999 58.100 -0.282 0.000 1.254 50 Y CB 0.074 38.595 38.460 0.101 0.000 1.000 50 Y HN 0.560 nan 8.280 nan 0.000 0.554 51 S N -1.923 113.679 115.700 -0.163 0.000 2.937 51 S HA 0.749 5.255 4.470 0.059 0.000 0.252 51 S C -0.009 174.505 174.600 -0.144 0.000 1.022 51 S CA -0.041 58.090 58.200 -0.115 0.000 1.079 51 S CB 0.200 63.371 63.200 -0.049 0.000 1.035 51 S HN 0.166 nan 8.310 nan 0.000 0.594 52 A N 0.618 123.309 122.820 -0.215 0.000 2.599 52 A HA 0.639 4.994 4.320 0.059 0.000 0.294 52 A C -1.774 175.843 177.584 0.055 0.000 1.055 52 A CA -0.714 51.274 52.037 -0.081 0.000 0.683 52 A CB 0.779 19.736 19.000 -0.071 0.000 1.278 52 A HN 0.186 nan 8.150 nan 0.000 0.412 53 D N 0.916 121.373 120.400 0.095 0.000 2.387 53 D HA 0.503 5.179 4.640 0.059 0.000 0.251 53 D C -2.535 173.604 176.300 -0.269 0.000 1.141 53 D CA -1.032 52.921 54.000 -0.078 0.000 0.987 53 D CB 0.692 41.386 40.800 -0.176 0.000 1.116 53 D HN 0.182 nan 8.370 nan 0.000 0.491 54 P HA 0.197 nan 4.420 nan 0.000 0.271 54 P C -2.396 174.408 177.300 -0.826 0.000 1.233 54 P CA -0.747 61.569 63.100 -1.307 0.000 0.764 54 P CB 0.068 30.778 31.700 -1.650 0.000 0.825 55 P HA -0.005 nan 4.420 nan 0.000 0.269 55 P C 0.469 177.579 177.300 -0.317 0.000 1.215 55 P CA 0.268 63.146 63.100 -0.369 0.000 0.780 55 P CB 0.486 31.999 31.700 -0.313 0.000 0.898 56 D N 0.906 121.200 120.400 -0.176 0.000 2.264 56 D HA -0.129 4.547 4.640 0.059 0.000 0.208 56 D C 0.759 176.994 176.300 -0.107 0.000 0.966 56 D CA 1.316 55.248 54.000 -0.114 0.000 0.864 56 D CB -0.228 40.538 40.800 -0.056 0.000 0.933 56 D HN 0.529 nan 8.370 nan 0.000 0.499 57 D N -0.367 119.961 120.400 -0.120 0.000 2.363 57 D HA -0.002 4.673 4.640 0.059 0.000 0.214 57 D C 0.581 176.811 176.300 -0.116 0.000 1.093 57 D CA -0.257 53.687 54.000 -0.095 0.000 0.837 57 D CB -0.286 40.473 40.800 -0.068 0.000 0.948 57 D HN 0.130 nan 8.370 nan 0.000 0.507 58 L N 1.491 122.604 121.223 -0.184 0.000 2.268 58 L HA 0.142 4.517 4.340 0.059 0.000 0.289 58 L C 0.338 177.169 176.870 -0.065 0.000 1.064 58 L CA -0.232 54.489 54.840 -0.199 0.000 0.824 58 L CB 1.002 42.787 42.059 -0.457 0.000 1.202 58 L HN -0.167 nan 8.230 nan 0.000 0.433 59 D N 2.956 123.329 120.400 -0.046 0.000 2.091 59 D HA -0.036 4.640 4.640 0.059 0.000 0.199 59 D C 0.342 176.612 176.300 -0.051 0.000 0.980 59 D CA 1.292 55.272 54.000 -0.035 0.000 0.831 59 D CB 0.439 41.194 40.800 -0.074 0.000 0.987 59 D HN 0.243 nan 8.370 nan 0.000 0.460 60 V N 0.868 120.732 119.914 -0.085 0.000 2.735 60 V HA 0.494 4.650 4.120 0.059 0.000 0.310 60 V C -0.668 175.379 176.094 -0.078 0.000 1.061 60 V CA -0.872 61.296 62.300 -0.220 0.000 0.913 60 V CB 1.844 33.540 31.823 -0.211 0.000 1.005 60 V HN 0.100 nan 8.190 nan 0.000 0.428 61 F N 1.930 121.821 119.950 -0.098 0.000 2.693 61 F HA 0.863 5.429 4.527 0.065 0.000 0.309 61 F C -1.172 174.719 175.800 0.151 0.000 1.129 61 F CA -1.299 56.681 58.000 -0.032 0.000 0.948 61 F CB 1.427 40.227 39.000 -0.334 0.000 1.315 61 F HN 0.175 nan 8.300 nan 0.000 0.447 62 V N 2.919 123.141 119.914 0.513 0.000 2.417 62 V HA 0.755 4.910 4.120 0.059 0.000 0.291 62 V C -0.339 176.190 176.094 0.726 0.000 1.024 62 V CA -0.609 61.980 62.300 0.481 0.000 0.861 62 V CB 1.224 33.268 31.823 0.369 0.000 0.985 62 V HN 0.860 nan 8.190 nan 0.000 0.436 63 L N 0.864 122.461 121.223 0.623 0.000 2.350 63 L HA 0.802 5.177 4.340 0.059 0.000 0.260 63 L C -0.470 176.656 176.870 0.428 0.000 1.015 63 L CA -0.640 54.586 54.840 0.644 0.000 0.821 63 L CB 1.829 44.388 42.059 0.834 0.000 1.370 63 L HN 0.456 nan 8.230 nan 0.000 0.416 64 D N 0.495 121.150 120.400 0.425 0.000 2.312 64 D HA 0.162 4.838 4.640 0.059 0.000 0.252 64 D C 0.551 176.959 176.300 0.180 0.000 1.150 64 D CA 0.087 54.244 54.000 0.262 0.000 0.870 64 D CB 1.914 42.872 40.800 0.263 0.000 1.153 64 D HN 0.718 nan 8.370 nan 0.000 0.457 65 S N 2.990 118.762 115.700 0.120 0.000 2.493 65 S HA -0.155 4.351 4.470 0.059 0.000 0.243 65 S C 1.893 176.423 174.600 -0.116 0.000 0.991 65 S CA 0.494 58.724 58.200 0.051 0.000 0.957 65 S CB -0.433 62.807 63.200 0.066 0.000 0.756 65 S HN 0.721 nan 8.310 nan 0.000 0.521 66 I N -2.465 117.939 120.570 -0.277 0.000 2.567 66 I HA -0.098 4.108 4.170 0.059 0.000 0.257 66 I C 1.177 176.890 176.117 -0.674 0.000 1.184 66 I CA 1.529 62.477 61.300 -0.587 0.000 1.451 66 I CB -0.504 37.039 38.000 -0.761 0.000 1.089 66 I HN 0.101 nan 8.210 nan 0.000 0.441 67 F N 0.409 120.201 119.950 -0.263 0.000 2.727 67 F HA 0.212 4.774 4.527 0.058 0.000 0.302 67 F C 1.831 177.330 175.800 -0.501 0.000 1.097 67 F CA -0.126 57.605 58.000 -0.449 0.000 1.330 67 F CB -0.292 38.312 39.000 -0.659 0.000 1.084 67 F HN 0.049 nan 8.300 nan 0.000 0.578 68 L N -0.123 121.052 121.223 -0.080 0.000 2.012 68 L HA -0.203 4.172 4.340 0.059 0.000 0.210 68 L C 2.375 179.255 176.870 0.017 0.000 1.073 68 L CA 1.844 56.713 54.840 0.048 0.000 0.748 68 L CB -1.031 41.084 42.059 0.093 0.000 0.891 68 L HN -0.007 nan 8.230 nan 0.000 0.431 69 S N -1.476 114.208 115.700 -0.026 0.000 2.370 69 S HA -0.269 4.236 4.470 0.059 0.000 0.226 69 S C 1.934 176.559 174.600 0.041 0.000 1.033 69 S CA 1.388 59.580 58.200 -0.012 0.000 1.011 69 S CB -0.619 62.562 63.200 -0.031 0.000 0.852 69 S HN 0.746 nan 8.310 nan 0.000 0.457 70 H N 1.165 120.204 119.070 -0.051 0.000 2.293 70 H HA -0.039 4.553 4.556 0.061 0.000 0.300 70 H C 1.667 177.119 175.328 0.207 0.000 1.082 70 H CA 1.663 57.728 56.048 0.028 0.000 1.308 70 H CB -0.594 29.161 29.762 -0.013 0.000 1.375 70 H HN 0.315 nan 8.280 nan 0.000 0.495 71 F N -0.088 119.861 119.950 -0.003 0.000 2.171 71 F HA -0.133 4.431 4.527 0.061 0.000 0.300 71 F C 2.793 178.588 175.800 -0.008 0.000 1.090 71 F CA 0.961 59.001 58.000 0.067 0.000 1.293 71 F CB -1.182 37.938 39.000 0.201 0.000 1.013 71 F HN 0.091 nan 8.300 nan 0.000 0.486 72 V N 0.270 120.223 119.914 0.066 0.000 2.270 72 V HA -0.262 3.894 4.120 0.059 0.000 0.245 72 V C 1.945 177.938 176.094 -0.168 0.000 1.043 72 V CA 2.141 64.300 62.300 -0.235 0.000 1.014 72 V CB -0.605 30.938 31.823 -0.466 0.000 0.645 72 V HN 0.152 nan 8.190 nan 0.000 0.447 73 D N 0.436 120.783 120.400 -0.089 0.000 2.264 73 D HA -0.038 4.637 4.640 0.059 0.000 0.208 73 D C 1.886 178.135 176.300 -0.085 0.000 0.966 73 D CA 1.298 55.262 54.000 -0.060 0.000 0.864 73 D CB -0.197 40.601 40.800 -0.003 0.000 0.933 73 D HN 0.471 nan 8.370 nan 0.000 0.499 74 A N -0.260 122.472 122.820 -0.146 0.000 2.251 74 A HA 0.424 4.780 4.320 0.059 0.000 0.209 74 A C 1.772 179.087 177.584 -0.448 0.000 1.187 74 A CA 0.862 52.710 52.037 -0.315 0.000 0.823 74 A CB -0.218 18.490 19.000 -0.487 0.000 0.846 74 A HN 0.215 nan 8.150 nan 0.000 0.486 75 G N -2.185 106.457 108.800 -0.264 0.000 2.147 75 G HA2 -0.330 3.666 3.960 0.059 0.000 0.244 75 G HA3 -0.330 3.666 3.960 0.059 0.000 0.244 75 G C 0.471 175.285 174.900 -0.143 0.000 1.005 75 G CA 0.641 45.632 45.100 -0.182 0.000 0.713 75 G HN 0.438 nan 8.290 nan 0.000 0.515 76 Y N -0.285 120.003 120.300 -0.020 0.000 2.337 76 Y HA 0.370 4.954 4.550 0.056 0.000 0.293 76 Y C 2.083 178.004 175.900 0.035 0.000 1.123 76 Y CA 0.733 58.812 58.100 -0.036 0.000 1.201 76 Y CB 0.056 38.440 38.460 -0.127 0.000 1.011 76 Y HN 0.357 nan 8.280 nan 0.000 0.545 77 L N -0.056 121.319 121.223 0.253 0.000 2.358 77 L HA 0.415 4.790 4.340 0.059 0.000 0.268 77 L C -0.978 176.056 176.870 0.273 0.000 1.032 77 L CA -1.160 53.848 54.840 0.279 0.000 0.805 77 L CB 1.270 43.573 42.059 0.405 0.000 1.253 77 L HN -0.150 nan 8.230 nan 0.000 0.452 78 L N 3.800 125.094 121.223 0.118 0.000 2.298 78 L HA 0.540 4.916 4.340 0.059 0.000 0.284 78 L C -2.262 174.433 176.870 -0.292 0.000 1.013 78 L CA -1.761 53.038 54.840 -0.068 0.000 0.824 78 L CB 1.265 43.214 42.059 -0.184 0.000 1.221 78 L HN 0.268 nan 8.230 nan 0.000 0.418 79 P HA 0.095 nan 4.420 nan 0.000 0.272 79 P C -1.123 175.890 177.300 -0.478 0.000 1.223 79 P CA 0.080 62.739 63.100 -0.735 0.000 0.784 79 P CB 0.389 31.630 31.700 -0.765 0.000 0.923 80 F N 0.755 120.531 119.950 -0.290 0.000 2.361 80 F HA 0.400 4.962 4.527 0.059 0.000 0.364 80 F C 1.508 177.229 175.800 -0.132 0.000 1.120 80 F CA -0.044 57.861 58.000 -0.158 0.000 1.102 80 F CB 0.880 39.811 39.000 -0.114 0.000 1.183 80 F HN 0.291 nan 8.300 nan 0.000 0.476 81 G N 0.991 109.816 108.800 0.042 0.000 2.606 81 G HA2 0.253 4.248 3.960 0.059 0.000 0.252 81 G HA3 0.253 4.248 3.960 0.059 0.000 0.252 81 G C 0.939 175.869 174.900 0.049 0.000 1.206 81 G CA -0.036 45.075 45.100 0.018 0.000 0.861 81 G HN 0.724 nan 8.290 nan 0.000 0.561 82 S N -0.004 115.712 115.700 0.027 0.000 2.387 82 S HA -0.243 4.262 4.470 0.059 0.000 0.230 82 S C 1.915 176.532 174.600 0.028 0.000 1.035 82 S CA 1.887 60.101 58.200 0.024 0.000 1.014 82 S CB -0.283 62.925 63.200 0.013 0.000 0.836 82 S HN 0.730 nan 8.310 nan 0.000 0.466 83 Q N 1.151 120.967 119.800 0.028 0.000 2.482 83 Q HA 0.018 4.394 4.340 0.059 0.000 0.209 83 Q C 0.008 176.036 176.000 0.047 0.000 0.961 83 Q CA 0.985 56.805 55.803 0.029 0.000 0.945 83 Q CB -0.508 28.241 28.738 0.019 0.000 1.012 83 Q HN 0.541 nan 8.270 nan 0.000 0.515 84 D N 0.581 121.028 120.400 0.077 0.000 2.369 84 D HA 0.280 4.955 4.640 0.059 0.000 0.211 84 D C 0.003 176.400 176.300 0.161 0.000 1.077 84 D CA -0.004 54.078 54.000 0.138 0.000 0.842 84 D CB 0.745 41.664 40.800 0.199 0.000 0.947 84 D HN 0.305 nan 8.370 nan 0.000 0.509 85 I N 1.552 122.164 120.570 0.070 0.000 2.362 85 I HA 0.156 4.361 4.170 0.059 0.000 0.289 85 I C -0.388 175.724 176.117 -0.008 0.000 0.994 85 I CA -0.826 60.468 61.300 -0.011 0.000 1.158 85 I CB 1.608 39.575 38.000 -0.056 0.000 1.315 85 I HN -0.407 nan 8.210 nan 0.000 0.451 86 D N 6.373 126.765 120.400 -0.013 0.000 2.264 86 D HA 0.139 4.814 4.640 0.059 0.000 0.250 86 D C 0.111 176.404 176.300 -0.011 0.000 1.113 86 D CA 0.069 54.068 54.000 -0.001 0.000 0.871 86 D CB 1.041 41.848 40.800 0.012 0.000 1.167 86 D HN 0.425 nan 8.370 nan 0.000 0.447 87 Q N 0.752 120.551 119.800 -0.001 0.000 2.435 87 Q HA -0.293 4.083 4.340 0.059 0.000 0.312 87 Q C 0.772 176.771 176.000 -0.003 0.000 1.333 87 Q CA 0.433 56.238 55.803 0.003 0.000 0.883 87 Q CB -1.089 27.654 28.738 0.009 0.000 1.170 87 Q HN 0.622 nan 8.270 nan 0.000 0.443 88 A N 1.086 123.900 122.820 -0.011 0.000 2.024 88 A HA -0.244 4.111 4.320 0.059 0.000 0.220 88 A C 1.975 179.559 177.584 0.000 0.000 1.164 88 A CA 1.732 53.757 52.037 -0.019 0.000 0.643 88 A CB -0.236 18.751 19.000 -0.021 0.000 0.806 88 A HN 0.688 nan 8.150 nan 0.000 0.451 89 E N 0.311 120.521 120.200 0.017 0.000 2.338 89 E HA -0.205 4.181 4.350 0.059 0.000 0.197 89 E C 0.994 177.642 176.600 0.081 0.000 1.007 89 E CA 1.526 57.948 56.400 0.038 0.000 0.849 89 E CB -0.454 29.263 29.700 0.028 0.000 0.774 89 E HN 0.623 nan 8.360 nan 0.000 0.506 90 D N 0.399 120.846 120.400 0.079 0.000 2.346 90 D HA 0.000 4.676 4.640 0.059 0.000 0.206 90 D C 0.029 176.391 176.300 0.103 0.000 1.001 90 D CA 0.051 54.136 54.000 0.142 0.000 0.871 90 D CB 0.500 41.355 40.800 0.091 0.000 0.943 90 D HN -0.067 nan 8.370 nan 0.000 0.518 91 V N 2.526 122.447 119.914 0.012 0.000 2.555 91 V HA 0.107 4.262 4.120 0.059 0.000 0.286 91 V C 0.604 176.625 176.094 -0.121 0.000 1.044 91 V CA -0.607 61.644 62.300 -0.081 0.000 1.026 91 V CB 1.145 32.913 31.823 -0.092 0.000 0.981 91 V HN 0.131 nan 8.190 nan 0.000 0.480 92 L N 7.462 128.531 121.223 -0.256 0.000 2.601 92 L HA 0.008 4.384 4.340 0.059 0.000 0.277 92 L C -1.162 175.603 176.870 -0.174 0.000 1.219 92 L CA -0.935 53.756 54.840 -0.248 0.000 0.915 92 L CB -0.176 41.680 42.059 -0.338 0.000 1.160 92 L HN 0.477 nan 8.230 nan 0.000 0.494 93 P HA -0.268 nan 4.420 nan 0.000 0.215 93 P C 1.519 178.820 177.300 0.001 0.000 1.163 93 P CA 1.641 64.749 63.100 0.013 0.000 0.894 93 P CB 0.006 31.752 31.700 0.077 0.000 0.791 94 F N -0.595 119.304 119.950 -0.085 0.000 2.216 94 F HA -0.028 4.537 4.527 0.062 0.000 0.300 94 F C 1.981 177.729 175.800 -0.088 0.000 1.085 94 F CA 1.076 59.013 58.000 -0.104 0.000 1.326 94 F CB -1.477 37.435 39.000 -0.147 0.000 1.027 94 F HN -0.144 nan 8.300 nan 0.000 0.497 95 A N 1.195 123.503 122.820 -0.854 0.000 1.872 95 A HA -0.036 4.320 4.320 0.059 0.000 0.214 95 A C 2.145 179.556 177.584 -0.287 0.000 1.187 95 A CA 1.447 53.072 52.037 -0.686 0.000 0.614 95 A CB -1.207 17.353 19.000 -0.734 0.000 0.826 95 A HN 0.475 nan 8.150 nan 0.000 0.442 96 L N -0.466 120.629 121.223 -0.214 0.000 2.046 96 L HA -0.179 4.197 4.340 0.059 0.000 0.208 96 L C 2.349 179.185 176.870 -0.057 0.000 1.077 96 L CA 2.088 56.858 54.840 -0.115 0.000 0.747 96 L CB -0.676 41.332 42.059 -0.086 0.000 0.896 96 L HN 0.342 nan 8.230 nan 0.000 0.432 97 Q N -0.316 119.462 119.800 -0.037 0.000 2.119 97 Q HA -0.059 4.316 4.340 0.059 0.000 0.201 97 Q C 2.088 178.108 176.000 0.032 0.000 0.972 97 Q CA 1.447 57.257 55.803 0.010 0.000 0.847 97 Q CB -0.788 27.966 28.738 0.026 0.000 0.903 97 Q HN 0.650 nan 8.270 nan 0.000 0.433 98 G N 0.124 108.936 108.800 0.020 0.000 2.559 98 G HA2 -0.013 3.982 3.960 0.059 0.000 0.216 98 G HA3 -0.013 3.982 3.960 0.059 0.000 0.216 98 G C 1.154 176.090 174.900 0.061 0.000 1.126 98 G CA 0.719 45.855 45.100 0.060 0.000 0.778 98 G HN 0.375 nan 8.290 nan 0.000 0.543 99 A N -0.387 122.458 122.820 0.041 0.000 2.345 99 A HA 0.410 4.766 4.320 0.059 0.000 0.225 99 A C 0.969 178.631 177.584 0.130 0.000 1.243 99 A CA -0.089 51.991 52.037 0.073 0.000 0.875 99 A CB 0.137 19.150 19.000 0.021 0.000 0.929 99 A HN 0.297 nan 8.150 nan 0.000 0.502 100 K N -0.037 120.434 120.400 0.119 0.000 2.123 100 K HA 0.660 5.016 4.320 0.059 0.000 0.259 100 K C -0.343 176.359 176.600 0.170 0.000 0.960 100 K CA -0.574 55.806 56.287 0.155 0.000 0.872 100 K CB 1.827 34.389 32.500 0.104 0.000 1.079 100 K HN 0.286 nan 8.250 nan 0.000 0.440 101 R N 1.394 122.034 120.500 0.233 0.000 2.594 101 R HA 0.130 4.505 4.340 0.059 0.000 0.265 101 R C -0.967 175.451 176.300 0.197 0.000 1.070 101 R CA -0.400 55.799 56.100 0.165 0.000 0.909 101 R CB 0.864 31.213 30.300 0.082 0.000 1.243 101 R HN 0.723 nan 8.270 nan 0.000 0.455 102 N N 1.949 120.721 118.700 0.120 0.000 2.714 102 N HA -0.208 4.568 4.740 0.059 0.000 0.250 102 N C 0.516 176.099 175.510 0.122 0.000 1.117 102 N CA 1.912 55.030 53.050 0.114 0.000 0.719 102 N CB -1.101 37.464 38.487 0.130 0.000 1.081 102 N HN 1.072 nan 8.380 nan 0.000 0.557 103 G N -1.335 107.532 108.800 0.111 0.000 2.179 103 G HA2 -0.318 3.677 3.960 0.059 0.000 0.260 103 G HA3 -0.318 3.677 3.960 0.059 0.000 0.260 103 G C -0.195 174.756 174.900 0.085 0.000 0.977 103 G CA 0.779 45.930 45.100 0.085 0.000 0.641 103 G HN 0.581 nan 8.290 nan 0.000 0.533 104 E N -0.874 119.403 120.200 0.129 0.000 2.277 104 E HA 0.586 4.971 4.350 0.059 0.000 0.266 104 E C -0.381 176.262 176.600 0.072 0.000 0.901 104 E CA -1.078 55.349 56.400 0.046 0.000 0.782 104 E CB 2.674 32.330 29.700 -0.075 0.000 1.228 104 E HN 0.062 nan 8.360 nan 0.000 0.424 105 V N 2.681 122.592 119.914 -0.005 0.000 2.432 105 V HA 0.026 4.181 4.120 0.059 0.000 0.271 105 V C -0.474 175.649 176.094 0.048 0.000 1.046 105 V CA 0.276 62.609 62.300 0.055 0.000 0.945 105 V CB -0.042 31.799 31.823 0.029 0.000 0.992 105 V HN 0.719 nan 8.190 nan 0.000 0.471 106 Y N 3.049 123.462 120.300 0.188 0.000 2.467 106 Y HA 0.545 5.134 4.550 0.064 0.000 0.250 106 Y C 1.161 177.238 175.900 0.295 0.000 1.155 106 Y CA 0.310 58.560 58.100 0.251 0.000 1.249 106 Y CB 1.123 39.690 38.460 0.179 0.000 1.146 106 Y HN 0.723 nan 8.280 nan 0.000 0.524 107 G N -0.125 108.833 108.800 0.262 0.000 2.667 107 G HA2 0.483 4.479 3.960 0.059 0.000 0.294 107 G HA3 0.483 4.479 3.960 0.059 0.000 0.294 107 G C -1.946 172.848 174.900 -0.177 0.000 1.467 107 G CA -0.841 44.318 45.100 0.099 0.000 0.852 107 G HN -0.044 nan 8.290 nan 0.000 0.521 108 L N 1.607 122.662 121.223 -0.279 0.000 2.265 108 L HA 0.350 4.726 4.340 0.059 0.000 0.289 108 L C -2.314 174.469 176.870 -0.144 0.000 1.033 108 L CA -1.866 52.793 54.840 -0.301 0.000 0.814 108 L CB 2.035 43.854 42.059 -0.400 0.000 1.203 108 L HN 0.199 nan 8.230 nan 0.000 0.423 109 P HA -0.010 nan 4.420 nan 0.000 0.262 109 P C -0.151 177.105 177.300 -0.072 0.000 1.199 109 P CA 0.340 63.382 63.100 -0.098 0.000 0.763 109 P CB 0.884 32.497 31.700 -0.145 0.000 0.790 110 Q N 3.329 123.103 119.800 -0.042 0.000 2.580 110 Q HA 0.218 4.593 4.340 0.059 0.000 0.239 110 Q C 0.068 176.074 176.000 0.010 0.000 0.873 110 Q CA 0.520 56.320 55.803 -0.004 0.000 0.951 110 Q CB 0.519 29.270 28.738 0.020 0.000 1.172 110 Q HN 0.387 nan 8.270 nan 0.000 0.616 111 I N 1.340 121.896 120.570 -0.023 0.000 2.686 111 I HA 0.372 4.578 4.170 0.059 0.000 0.295 111 I C -1.173 174.954 176.117 0.017 0.000 1.114 111 I CA -0.781 60.519 61.300 0.001 0.000 1.038 111 I CB 2.426 40.388 38.000 -0.062 0.000 1.238 111 I HN 0.031 nan 8.210 nan 0.000 0.420 112 L N 4.094 125.379 121.223 0.104 0.000 2.341 112 L HA 0.758 5.134 4.340 0.059 0.000 0.267 112 L C -1.236 175.789 176.870 0.258 0.000 1.009 112 L CA -0.549 54.419 54.840 0.213 0.000 0.819 112 L CB 2.297 44.514 42.059 0.263 0.000 1.323 112 L HN 0.605 nan 8.230 nan 0.000 0.425 113 C N 0.243 119.737 119.300 0.323 0.000 2.888 113 C HA 0.819 5.314 4.460 0.059 0.000 0.308 113 C C -0.170 174.935 174.990 0.193 0.000 1.213 113 C CA -0.652 58.463 59.018 0.162 0.000 1.461 113 C CB 2.010 29.643 27.740 -0.179 0.000 1.934 113 C HN 0.805 nan 8.230 nan 0.000 0.474 114 T N 1.678 116.322 114.554 0.151 0.000 3.012 114 T HA 0.354 4.739 4.350 0.059 0.000 0.330 114 T C -1.110 173.730 174.700 0.233 0.000 1.321 114 T CA -0.392 61.732 62.100 0.040 0.000 1.067 114 T CB 0.907 69.478 68.868 -0.495 0.000 1.235 114 T HN 0.788 nan 8.240 nan 0.000 0.479 115 N N 2.234 121.026 118.700 0.153 0.000 2.482 115 N HA 0.641 5.417 4.740 0.059 0.000 0.260 115 N C -0.771 174.679 175.510 -0.099 0.000 1.236 115 N CA -0.283 52.751 53.050 -0.027 0.000 0.938 115 N CB 0.593 38.993 38.487 -0.146 0.000 1.128 115 N HN 0.390 nan 8.380 nan 0.000 0.448 116 L N 1.432 122.551 121.223 -0.172 0.000 2.376 116 L HA 0.455 4.830 4.340 0.059 0.000 0.258 116 L C -1.179 175.505 176.870 -0.311 0.000 1.013 116 L CA -1.060 53.630 54.840 -0.249 0.000 0.822 116 L CB 1.706 43.529 42.059 -0.393 0.000 1.388 116 L HN 0.339 nan 8.230 nan 0.000 0.413 117 L N 1.545 122.629 121.223 -0.230 0.000 2.261 117 L HA 0.469 4.845 4.340 0.059 0.000 0.289 117 L C -1.140 175.690 176.870 -0.067 0.000 1.059 117 L CA 0.454 55.222 54.840 -0.120 0.000 0.816 117 L CB 0.126 42.165 42.059 -0.033 0.000 1.191 117 L HN 0.191 nan 8.230 nan 0.000 0.431 118 F N 6.226 126.193 119.950 0.029 0.000 2.408 118 F HA 0.533 5.095 4.527 0.059 0.000 0.344 118 F C -0.240 175.741 175.800 0.302 0.000 1.112 118 F CA -0.080 58.003 58.000 0.137 0.000 1.096 118 F CB 0.936 39.954 39.000 0.030 0.000 1.129 118 F HN 0.504 nan 8.300 nan 0.000 0.486 119 Y N 0.052 120.606 120.300 0.423 0.000 2.609 119 Y HA 0.737 5.322 4.550 0.059 0.000 0.342 119 Y C -0.842 175.315 175.900 0.428 0.000 1.058 119 Y CA -2.226 56.133 58.100 0.433 0.000 1.055 119 Y CB 0.954 39.551 38.460 0.229 0.000 1.292 119 Y HN 0.389 nan 8.280 nan 0.000 0.476 120 R N 1.551 122.295 120.500 0.407 0.000 2.459 120 R HA 0.320 4.695 4.340 0.059 0.000 0.281 120 R C -0.575 175.799 176.300 0.124 0.000 1.050 120 R CA -1.103 55.118 56.100 0.202 0.000 1.055 120 R CB 1.068 31.471 30.300 0.171 0.000 1.045 120 R HN 0.837 nan 8.270 nan 0.000 0.495 121 K N 0.121 120.536 120.400 0.025 0.000 2.436 121 K HA 0.201 4.557 4.320 0.059 0.000 0.275 121 K C 0.864 177.512 176.600 0.079 0.000 0.999 121 K CA 0.421 56.722 56.287 0.024 0.000 0.980 121 K CB 0.449 32.938 32.500 -0.018 0.000 0.919 121 K HN 0.716 nan 8.250 nan 0.000 0.484 122 G N 1.237 110.092 108.800 0.092 0.000 2.258 122 G HA2 -0.274 3.722 3.960 0.059 0.000 0.233 122 G HA3 -0.274 3.722 3.960 0.059 0.000 0.233 122 G C -0.178 174.785 174.900 0.105 0.000 1.006 122 G CA 0.238 45.388 45.100 0.083 0.000 0.620 122 G HN 0.790 nan 8.290 nan 0.000 0.511 123 D N 1.506 122.002 120.400 0.160 0.000 2.631 123 D HA 0.473 5.148 4.640 0.059 0.000 0.227 123 D C 2.051 178.449 176.300 0.164 0.000 1.146 123 D CA -0.338 53.760 54.000 0.163 0.000 1.009 123 D CB -0.397 40.533 40.800 0.218 0.000 1.057 123 D HN 0.357 nan 8.370 nan 0.000 0.509 124 L N 1.464 122.747 121.223 0.100 0.000 2.191 124 L HA -0.112 4.264 4.340 0.059 0.000 0.212 124 L C 2.344 179.205 176.870 -0.015 0.000 1.103 124 L CA 0.767 55.642 54.840 0.059 0.000 0.769 124 L CB -0.188 41.898 42.059 0.044 0.000 0.908 124 L HN 0.165 nan 8.230 nan 0.000 0.438 125 K N 0.216 120.608 120.400 -0.013 0.000 2.103 125 K HA -0.133 4.223 4.320 0.059 0.000 0.207 125 K C 1.942 178.481 176.600 -0.101 0.000 1.048 125 K CA 1.094 57.356 56.287 -0.042 0.000 0.930 125 K CB -0.018 32.471 32.500 -0.017 0.000 0.716 125 K HN 0.223 nan 8.250 nan 0.000 0.444 126 I N 0.158 120.640 120.570 -0.147 0.000 2.928 126 I HA -0.060 4.145 4.170 0.059 0.000 0.266 126 I C 2.234 177.989 176.117 -0.603 0.000 1.234 126 I CA 0.897 62.033 61.300 -0.273 0.000 1.483 126 I CB -1.262 36.626 38.000 -0.185 0.000 1.097 126 I HN 0.170 nan 8.210 nan 0.000 0.455 127 G N 0.598 109.007 108.800 -0.652 0.000 2.471 127 G HA2 -0.205 3.790 3.960 0.059 0.000 0.219 127 G HA3 -0.205 3.790 3.960 0.059 0.000 0.219 127 G C 1.484 176.196 174.900 -0.313 0.000 1.125 127 G CA 0.175 44.861 45.100 -0.689 0.000 0.775 127 G HN 0.455 nan 8.290 nan 0.000 0.548 128 Q N -0.320 119.352 119.800 -0.214 0.000 2.424 128 Q HA 0.165 4.540 4.340 0.059 0.000 0.204 128 Q C 0.451 176.385 176.000 -0.110 0.000 0.933 128 Q CA -0.282 55.448 55.803 -0.121 0.000 0.929 128 Q CB 0.685 29.376 28.738 -0.078 0.000 1.037 128 Q HN 0.278 nan 8.270 nan 0.000 0.511 129 V N 2.664 122.491 119.914 -0.145 0.000 2.599 129 V HA -0.083 4.073 4.120 0.059 0.000 0.300 129 V C 0.479 176.525 176.094 -0.079 0.000 1.034 129 V CA 0.846 63.087 62.300 -0.099 0.000 1.115 129 V CB 0.828 32.587 31.823 -0.107 0.000 0.934 129 V HN 0.243 nan 8.190 nan 0.000 0.485 130 D N 2.216 122.591 120.400 -0.042 0.000 2.469 130 D HA 0.119 4.794 4.640 0.059 0.000 0.240 130 D C 0.378 176.668 176.300 -0.017 0.000 1.087 130 D CA 0.373 54.354 54.000 -0.031 0.000 0.876 130 D CB 0.601 41.389 40.800 -0.021 0.000 1.160 130 D HN 0.785 nan 8.370 nan 0.000 0.497 131 N N -0.474 118.227 118.700 0.003 0.000 2.647 131 N HA 0.180 4.956 4.740 0.059 0.000 0.266 131 N C 0.908 176.421 175.510 0.005 0.000 1.373 131 N CA -0.783 52.278 53.050 0.018 0.000 0.807 131 N CB 1.002 39.535 38.487 0.077 0.000 1.513 131 N HN -0.129 nan 8.380 nan 0.000 0.505 132 I N -3.241 117.297 120.570 -0.053 0.000 2.423 132 I HA -0.188 4.017 4.170 0.059 0.000 0.254 132 I C 0.821 176.829 176.117 -0.183 0.000 1.151 132 I CA 1.143 62.348 61.300 -0.159 0.000 1.421 132 I CB -0.461 37.370 38.000 -0.281 0.000 1.079 132 I HN 0.417 nan 8.210 nan 0.000 0.431 133 Y N 1.863 122.182 120.300 0.031 0.000 2.263 133 Y HA -0.059 4.526 4.550 0.059 0.000 0.292 133 Y C 2.603 178.558 175.900 0.092 0.000 1.130 133 Y CA 1.438 59.574 58.100 0.061 0.000 1.179 133 Y CB -0.396 38.076 38.460 0.021 0.000 0.998 133 Y HN 0.221 nan 8.280 nan 0.000 0.532 134 E N -0.015 120.290 120.200 0.175 0.000 2.150 134 E HA -0.167 4.219 4.350 0.059 0.000 0.193 134 E C 2.108 178.743 176.600 0.058 0.000 0.985 134 E CA 0.681 57.140 56.400 0.099 0.000 0.814 134 E CB -0.180 29.551 29.700 0.052 0.000 0.752 134 E HN 0.417 nan 8.360 nan 0.000 0.466 135 L N 0.250 121.499 121.223 0.042 0.000 2.027 135 L HA -0.195 4.180 4.340 0.059 0.000 0.206 135 L C 2.450 179.340 176.870 0.034 0.000 1.074 135 L CA 1.339 56.188 54.840 0.014 0.000 0.745 135 L CB -0.240 41.816 42.059 -0.005 0.000 0.898 135 L HN 0.208 nan 8.230 nan 0.000 0.433 136 Y N 0.973 121.251 120.300 -0.036 0.000 2.207 136 Y HA -0.325 4.261 4.550 0.059 0.000 0.287 136 Y C 2.606 178.510 175.900 0.006 0.000 1.156 136 Y CA 1.946 60.032 58.100 -0.024 0.000 1.182 136 Y CB -0.141 38.303 38.460 -0.027 0.000 0.979 136 Y HN 0.052 nan 8.280 nan 0.000 0.521 137 K N -0.313 120.107 120.400 0.033 0.000 2.209 137 K HA -0.161 4.195 4.320 0.059 0.000 0.204 137 K C 1.804 178.347 176.600 -0.095 0.000 1.048 137 K CA 1.304 57.576 56.287 -0.025 0.000 0.940 137 K CB 0.123 32.660 32.500 0.061 0.000 0.729 137 K HN 0.164 nan 8.250 nan 0.000 0.451 138 K N 0.092 120.443 120.400 -0.083 0.000 2.168 138 K HA 0.024 4.380 4.320 0.059 0.000 0.201 138 K C 2.048 178.593 176.600 -0.091 0.000 1.049 138 K CA 0.986 57.231 56.287 -0.070 0.000 0.974 138 K CB 0.009 32.484 32.500 -0.041 0.000 0.792 138 K HN 0.319 nan 8.250 nan 0.000 0.463 139 I N -2.616 117.884 120.570 -0.116 0.000 3.462 139 I HA 0.263 4.468 4.170 0.059 0.000 0.290 139 I C 0.893 176.890 176.117 -0.200 0.000 1.236 139 I CA 0.310 61.546 61.300 -0.106 0.000 1.418 139 I CB -0.042 37.935 38.000 -0.039 0.000 1.102 139 I HN 0.112 nan 8.210 nan 0.000 0.441 140 G N 1.677 110.228 108.800 -0.416 0.000 2.697 140 G HA2 -0.285 3.710 3.960 0.059 0.000 0.240 140 G HA3 -0.285 3.710 3.960 0.059 0.000 0.240 140 G C -0.028 174.659 174.900 -0.355 0.000 1.346 140 G CA 0.064 44.790 45.100 -0.624 0.000 0.887 140 G HN 0.625 nan 8.290 nan 0.000 0.569 141 T N -1.122 113.298 114.554 -0.223 0.000 2.889 141 T HA 0.555 4.940 4.350 0.059 0.000 0.291 141 T C 0.974 175.411 174.700 -0.438 0.000 0.995 141 T CA 0.999 63.027 62.100 -0.120 0.000 1.092 141 T CB 1.035 69.930 68.868 0.045 0.000 0.954 141 T HN 1.901 nan 8.240 nan 0.000 0.506 142 S N 2.310 117.852 115.700 -0.263 0.000 2.568 142 S HA 0.114 4.620 4.470 0.059 0.000 0.282 142 S C 0.074 174.458 174.600 -0.361 0.000 1.338 142 S CA 0.034 58.082 58.200 -0.254 0.000 1.045 142 S CB -0.099 63.052 63.200 -0.081 0.000 0.873 142 S HN 0.917 nan 8.310 nan 0.000 0.516 143 H N 1.389 120.467 119.070 0.012 0.000 2.637 143 H HA 0.450 5.042 4.556 0.059 0.000 0.245 143 H C -0.516 174.810 175.328 -0.003 0.000 1.190 143 H CA -0.294 55.758 56.048 0.006 0.000 0.934 143 H CB 0.717 30.480 29.762 0.002 0.000 1.950 143 H HN 0.415 nan 8.280 nan 0.000 0.614 144 S N 0.166 115.906 115.700 0.067 0.000 2.542 144 S HA 0.126 4.631 4.470 0.059 0.000 0.276 144 S C -0.197 174.403 174.600 0.001 0.000 1.148 144 S CA -0.641 57.575 58.200 0.027 0.000 0.886 144 S CB 1.337 64.542 63.200 0.008 0.000 1.109 144 S HN 0.288 nan 8.310 nan 0.000 0.458 145 E N 1.763 121.957 120.200 -0.009 0.000 2.481 145 E HA 0.059 4.445 4.350 0.059 0.000 0.198 145 E C 0.519 177.089 176.600 -0.050 0.000 1.027 145 E CA -0.015 56.375 56.400 -0.017 0.000 0.900 145 E CB 0.502 30.199 29.700 -0.004 0.000 0.993 145 E HN 0.793 nan 8.360 nan 0.000 0.482 146 Q N 0.574 120.330 119.800 -0.072 0.000 2.432 146 Q HA 0.186 4.561 4.340 0.059 0.000 0.264 146 Q C -0.141 175.743 176.000 -0.195 0.000 1.035 146 Q CA 0.494 56.223 55.803 -0.123 0.000 0.908 146 Q CB 0.725 29.389 28.738 -0.123 0.000 1.280 146 Q HN -0.008 nan 8.270 nan 0.000 0.455 147 I N 3.071 123.469 120.570 -0.287 0.000 2.410 147 I HA 0.352 4.558 4.170 0.059 0.000 0.286 147 I C -1.909 173.810 176.117 -0.663 0.000 1.009 147 I CA -2.213 58.792 61.300 -0.491 0.000 1.111 147 I CB 1.697 39.376 38.000 -0.535 0.000 1.262 147 I HN 0.735 nan 8.210 nan 0.000 0.443 148 P HA 0.507 nan 4.420 nan 0.000 0.281 148 P C -2.798 174.251 177.300 -0.418 0.000 1.281 148 P CA -1.771 60.778 63.100 -0.918 0.000 0.811 148 P CB 0.099 30.988 31.700 -1.352 0.000 1.154 149 P HA 0.166 nan 4.420 nan 0.000 0.270 149 P C -2.270 174.964 177.300 -0.111 0.000 1.227 149 P CA -0.530 62.505 63.100 -0.108 0.000 0.788 149 P CB -1.162 30.532 31.700 -0.011 0.000 0.926 150 P HA 0.004 nan 4.420 nan 0.000 0.271 150 P C -0.479 176.790 177.300 -0.052 0.000 1.244 150 P CA -0.100 62.961 63.100 -0.066 0.000 0.793 150 P CB 0.148 31.826 31.700 -0.037 0.000 0.984 151 Q N 1.939 121.704 119.800 -0.059 0.000 2.255 151 Q HA -0.072 4.304 4.340 0.059 0.000 0.280 151 Q C 0.061 176.042 176.000 -0.030 0.000 1.068 151 Q CA 0.292 56.061 55.803 -0.057 0.000 0.911 151 Q CB -0.750 27.950 28.738 -0.065 0.000 1.157 151 Q HN 0.367 nan 8.270 nan 0.000 0.380 152 N N 2.667 121.354 118.700 -0.022 0.000 2.747 152 N HA -0.192 4.583 4.740 0.059 0.000 0.249 152 N C -1.786 173.748 175.510 0.040 0.000 1.107 152 N CA 1.409 54.465 53.050 0.011 0.000 0.707 152 N CB -0.371 38.114 38.487 -0.002 0.000 1.054 152 N HN 0.614 nan 8.380 nan 0.000 0.555 153 K N -0.314 120.112 120.400 0.043 0.000 2.443 153 K HA 0.631 4.986 4.320 0.059 0.000 0.252 153 K C 0.494 177.127 176.600 0.054 0.000 0.933 153 K CA -0.321 55.991 56.287 0.041 0.000 0.792 153 K CB 1.615 34.127 32.500 0.021 0.000 1.185 153 K HN 0.347 nan 8.250 nan 0.000 0.425 154 G N 1.340 110.167 108.800 0.045 0.000 2.741 154 G HA2 -0.223 3.773 3.960 0.059 0.000 0.222 154 G HA3 -0.223 3.773 3.960 0.059 0.000 0.222 154 G C -1.623 173.335 174.900 0.098 0.000 1.364 154 G CA -0.578 44.548 45.100 0.044 0.000 0.866 154 G HN 0.494 nan 8.290 nan 0.000 0.555 155 L N -0.663 120.612 121.223 0.088 0.000 2.329 155 L HA 0.852 5.227 4.340 0.059 0.000 0.279 155 L C -0.203 176.754 176.870 0.145 0.000 1.014 155 L CA -0.850 54.057 54.840 0.113 0.000 0.814 155 L CB 1.593 43.692 42.059 0.068 0.000 1.257 155 L HN 0.658 nan 8.230 nan 0.000 0.424 156 L N 6.590 127.936 121.223 0.206 0.000 2.282 156 L HA 0.620 4.996 4.340 0.059 0.000 0.288 156 L C -0.604 176.431 176.870 0.275 0.000 1.033 156 L CA -0.258 54.748 54.840 0.277 0.000 0.807 156 L CB 1.455 43.713 42.059 0.332 0.000 1.209 156 L HN 0.649 nan 8.230 nan 0.000 0.423 157 I N 3.119 123.801 120.570 0.188 0.000 2.753 157 I HA 0.230 4.435 4.170 0.059 0.000 0.291 157 I C -1.428 174.725 176.117 0.059 0.000 1.425 157 I CA -0.563 60.787 61.300 0.085 0.000 1.039 157 I CB 2.276 40.273 38.000 -0.005 0.000 1.349 157 I HN 0.500 nan 8.210 nan 0.000 0.430 158 N N 7.817 126.517 118.700 -0.000 0.000 2.415 158 N HA 0.412 5.188 4.740 0.059 0.000 0.246 158 N C -0.574 174.909 175.510 -0.045 0.000 1.078 158 N CA 0.001 53.035 53.050 -0.027 0.000 0.942 158 N CB 0.683 39.121 38.487 -0.081 0.000 1.140 158 N HN 0.651 nan 8.380 nan 0.000 0.501 159 M N 1.827 121.419 119.600 -0.012 0.000 2.603 159 M HA 0.319 4.834 4.480 0.059 0.000 0.380 159 M C -0.033 176.265 176.300 -0.004 0.000 1.158 159 M CA -0.448 54.847 55.300 -0.008 0.000 0.921 159 M CB 0.819 33.421 32.600 0.005 0.000 1.417 159 M HN 0.417 nan 8.290 nan 0.000 0.523 160 A N 0.885 123.693 122.820 -0.019 0.000 2.363 160 A HA 0.751 5.107 4.320 0.059 0.000 0.270 160 A C 0.700 178.255 177.584 -0.049 0.000 1.121 160 A CA 0.286 52.305 52.037 -0.030 0.000 0.800 160 A CB 0.071 19.043 19.000 -0.046 0.000 1.052 160 A HN 0.651 nan 8.150 nan 0.000 0.493 161 G N 0.745 109.521 108.800 -0.039 0.000 2.911 161 G HA2 0.305 4.301 3.960 0.059 0.000 0.686 161 G HA3 0.305 4.301 3.960 0.059 0.000 0.686 161 G C 0.734 175.629 174.900 -0.008 0.000 1.136 161 G CA -0.063 45.013 45.100 -0.041 0.000 0.764 161 G HN 1.704 nan 8.290 nan 0.000 0.626 162 G N 0.347 109.148 108.800 0.001 0.000 2.459 162 G HA2 -0.041 3.955 3.960 0.059 0.000 0.217 162 G HA3 -0.041 3.955 3.960 0.059 0.000 0.217 162 G C 1.880 176.824 174.900 0.074 0.000 1.183 162 G CA 2.433 47.547 45.100 0.025 0.000 0.776 162 G HN 1.334 nan 8.290 nan 0.000 0.552 163 T N 0.743 115.360 114.554 0.104 0.000 2.867 163 T HA -0.077 4.308 4.350 0.059 0.000 0.268 163 T C 2.575 177.394 174.700 0.198 0.000 1.057 163 T CA 1.645 63.861 62.100 0.192 0.000 1.136 163 T CB -0.371 68.659 68.868 0.270 0.000 0.874 163 T HN 0.276 nan 8.240 nan 0.000 0.466 164 T N 1.923 116.544 114.554 0.112 0.000 2.737 164 T HA -0.048 4.337 4.350 0.059 0.000 0.265 164 T C 2.028 176.808 174.700 0.132 0.000 1.038 164 T CA 1.015 63.179 62.100 0.107 0.000 1.144 164 T CB -0.126 68.755 68.868 0.022 0.000 0.866 164 T HN 0.421 nan 8.240 nan 0.000 0.434 165 K N 1.021 121.483 120.400 0.104 0.000 2.097 165 K HA 0.090 4.445 4.320 0.059 0.000 0.205 165 K C 2.611 179.321 176.600 0.183 0.000 1.050 165 K CA 1.034 57.388 56.287 0.112 0.000 0.938 165 K CB -0.199 32.341 32.500 0.067 0.000 0.718 165 K HN 0.258 nan 8.250 nan 0.000 0.442 166 A N 1.087 124.031 122.820 0.208 0.000 1.898 166 A HA -0.123 4.233 4.320 0.059 0.000 0.216 166 A C 2.224 180.035 177.584 0.378 0.000 1.181 166 A CA 1.629 53.860 52.037 0.323 0.000 0.620 166 A CB -0.434 18.775 19.000 0.349 0.000 0.819 166 A HN 0.139 nan 8.150 nan 0.000 0.442 167 S N -0.301 115.599 115.700 0.333 0.000 2.356 167 S HA -0.163 4.343 4.470 0.059 0.000 0.223 167 S C 2.036 176.739 174.600 0.172 0.000 1.032 167 S CA 1.811 60.230 58.200 0.365 0.000 1.005 167 S CB -0.414 63.076 63.200 0.483 0.000 0.867 167 S HN 0.577 nan 8.310 nan 0.000 0.449 168 M N -0.291 119.402 119.600 0.155 0.000 2.159 168 M HA -0.149 4.366 4.480 0.059 0.000 0.263 168 M C 2.065 178.407 176.300 0.069 0.000 1.063 168 M CA 1.568 56.906 55.300 0.063 0.000 1.110 168 M CB -0.501 32.142 32.600 0.073 0.000 1.374 168 M HN 0.383 nan 8.290 nan 0.000 0.411 169 Y N 1.320 121.661 120.300 0.067 0.000 2.114 169 Y HA -0.219 4.367 4.550 0.059 0.000 0.284 169 Y C 1.922 177.867 175.900 0.075 0.000 1.143 169 Y CA 1.749 59.901 58.100 0.086 0.000 1.135 169 Y CB -0.292 38.257 38.460 0.148 0.000 0.980 169 Y HN 0.069 nan 8.280 nan 0.000 0.499 170 L N -0.093 121.194 121.223 0.107 0.000 2.141 170 L HA -0.163 4.213 4.340 0.059 0.000 0.209 170 L C 2.325 179.244 176.870 0.081 0.000 1.094 170 L CA 1.401 56.251 54.840 0.016 0.000 0.763 170 L CB -0.475 41.552 42.059 -0.054 0.000 0.908 170 L HN 0.310 nan 8.230 nan 0.000 0.437 171 E N 0.233 120.364 120.200 -0.115 0.000 2.072 171 E HA -0.162 4.224 4.350 0.059 0.000 0.190 171 E C 2.338 178.862 176.600 -0.128 0.000 0.982 171 E CA 1.049 57.299 56.400 -0.251 0.000 0.803 171 E CB -0.087 29.300 29.700 -0.520 0.000 0.755 171 E HN 0.477 nan 8.360 nan 0.000 0.453 172 A N 1.662 124.400 122.820 -0.137 0.000 1.933 172 A HA -0.142 4.213 4.320 0.059 0.000 0.218 172 A C 2.169 179.683 177.584 -0.117 0.000 1.175 172 A CA 0.773 52.739 52.037 -0.119 0.000 0.628 172 A CB -0.569 18.358 19.000 -0.123 0.000 0.814 172 A HN 0.197 nan 8.150 nan 0.000 0.444 173 L N -0.364 120.763 121.223 -0.161 0.000 2.083 173 L HA -0.166 4.210 4.340 0.059 0.000 0.209 173 L C 2.354 179.207 176.870 -0.028 0.000 1.083 173 L CA 1.566 56.335 54.840 -0.119 0.000 0.752 173 L CB -0.335 41.654 42.059 -0.117 0.000 0.899 173 L HN 0.434 nan 8.230 nan 0.000 0.433 174 I N -0.284 120.291 120.570 0.007 0.000 2.361 174 I HA -0.300 3.906 4.170 0.059 0.000 0.251 174 I C 1.737 177.846 176.117 -0.012 0.000 1.133 174 I CA 1.201 62.494 61.300 -0.012 0.000 1.413 174 I CB -0.292 37.715 38.000 0.013 0.000 1.073 174 I HN 0.274 nan 8.210 nan 0.000 0.424 175 D N 0.135 120.523 120.400 -0.020 0.000 2.162 175 D HA -0.092 4.584 4.640 0.059 0.000 0.203 175 D C 2.292 178.582 176.300 -0.017 0.000 0.967 175 D CA 0.786 54.775 54.000 -0.018 0.000 0.840 175 D CB 0.013 40.797 40.800 -0.026 0.000 0.972 175 D HN 0.045 nan 8.370 nan 0.000 0.482 176 V N 0.811 120.710 119.914 -0.025 0.000 2.358 176 V HA -0.190 3.966 4.120 0.059 0.000 0.246 176 V C 2.569 178.653 176.094 -0.017 0.000 1.047 176 V CA 2.149 64.437 62.300 -0.021 0.000 1.035 176 V CB -0.754 31.050 31.823 -0.030 0.000 0.658 176 V HN 0.403 nan 8.190 nan 0.000 0.452 177 T N -2.579 111.964 114.554 -0.019 0.000 3.014 177 T HA 0.153 4.539 4.350 0.059 0.000 0.263 177 T C 1.631 176.321 174.700 -0.016 0.000 1.078 177 T CA 0.978 63.068 62.100 -0.017 0.000 1.135 177 T CB 0.103 68.957 68.868 -0.024 0.000 0.895 177 T HN 1.020 nan 8.240 nan 0.000 0.480 178 G N 0.934 109.726 108.800 -0.013 0.000 2.160 178 G HA2 -0.222 3.774 3.960 0.059 0.000 0.251 178 G HA3 -0.222 3.774 3.960 0.059 0.000 0.251 178 G C -0.283 174.617 174.900 -0.000 0.000 1.008 178 G CA 0.184 45.281 45.100 -0.006 0.000 0.724 178 G HN 0.727 nan 8.290 nan 0.000 0.514 179 Q N -1.237 118.558 119.800 -0.008 0.000 2.274 179 Q HA 0.519 4.895 4.340 0.059 0.000 0.268 179 Q C -0.558 175.435 176.000 -0.012 0.000 1.015 179 Q CA -1.033 54.768 55.803 -0.004 0.000 0.775 179 Q CB 1.912 30.633 28.738 -0.029 0.000 1.256 179 Q HN 0.371 nan 8.270 nan 0.000 0.442 180 Y N 1.667 121.918 120.300 -0.082 0.000 2.480 180 Y HA 0.383 4.968 4.550 0.059 0.000 0.338 180 Y C -0.263 175.543 175.900 -0.158 0.000 1.220 180 Y CA 0.788 58.827 58.100 -0.102 0.000 1.430 180 Y CB 1.079 39.505 38.460 -0.058 0.000 1.311 180 Y HN 0.573 nan 8.280 nan 0.000 0.575 181 T N 4.712 118.564 114.554 -1.171 0.000 2.932 181 T HA 0.250 4.635 4.350 0.059 0.000 0.318 181 T C -0.241 173.742 174.700 -1.195 0.000 1.265 181 T CA -0.666 60.817 62.100 -1.029 0.000 1.036 181 T CB 1.226 69.609 68.868 -0.808 0.000 1.209 181 T HN 0.826 nan 8.240 nan 0.000 0.484 182 E N 2.081 121.866 120.200 -0.691 0.000 2.476 182 E HA 0.088 4.473 4.350 0.059 0.000 0.191 182 E C -0.535 175.930 176.600 -0.224 0.000 1.064 182 E CA -0.135 56.034 56.400 -0.385 0.000 0.866 182 E CB -0.089 29.517 29.700 -0.156 0.000 0.952 182 E HN 0.743 nan 8.360 nan 0.000 0.492 183 Y N 0.515 120.644 120.300 -0.284 0.000 3.305 183 Y HA -0.293 4.292 4.550 0.059 0.000 0.212 183 Y C 0.953 176.731 175.900 -0.204 0.000 1.248 183 Y CA 0.406 58.354 58.100 -0.252 0.000 1.359 183 Y CB -2.143 36.123 38.460 -0.323 0.000 1.407 183 Y HN 0.200 nan 8.280 nan 0.000 0.572 184 D N -0.118 120.256 120.400 -0.043 0.000 2.190 184 D HA -0.121 4.554 4.640 0.059 0.000 0.200 184 D C 0.959 177.249 176.300 -0.017 0.000 0.992 184 D CA 1.344 55.324 54.000 -0.033 0.000 0.854 184 D CB 0.172 40.952 40.800 -0.033 0.000 0.936 184 D HN 0.299 nan 8.370 nan 0.000 0.462 185 L N 1.106 122.328 121.223 -0.003 0.000 2.319 185 L HA 0.321 4.697 4.340 0.059 0.000 0.281 185 L C -0.865 176.018 176.870 0.022 0.000 1.005 185 L CA -0.517 54.330 54.840 0.011 0.000 0.828 185 L CB 1.288 43.359 42.059 0.020 0.000 1.227 185 L HN -0.240 nan 8.230 nan 0.000 0.415 186 L N 7.067 128.256 121.223 -0.057 0.000 2.417 186 L HA 0.495 4.871 4.340 0.059 0.000 0.268 186 L C -1.653 175.203 176.870 -0.023 0.000 1.158 186 L CA -1.498 53.200 54.840 -0.237 0.000 0.819 186 L CB 0.509 42.176 42.059 -0.654 0.000 1.112 186 L HN 0.575 nan 8.230 nan 0.000 0.458 187 P HA 0.201 nan 4.420 nan 0.000 0.272 187 P C -2.650 174.873 177.300 0.371 0.000 1.230 187 P CA -1.314 61.911 63.100 0.208 0.000 0.788 187 P CB -0.120 31.716 31.700 0.226 0.000 0.949 188 P HA 0.074 nan 4.420 nan 0.000 0.268 188 P C 0.666 178.075 177.300 0.183 0.000 1.205 188 P CA -0.069 63.148 63.100 0.195 0.000 0.771 188 P CB 0.278 32.053 31.700 0.125 0.000 0.858 189 L N 1.867 123.123 121.223 0.055 0.000 2.477 189 L HA 0.025 4.400 4.340 0.059 0.000 0.220 189 L C 1.511 178.340 176.870 -0.069 0.000 1.106 189 L CA 1.358 56.144 54.840 -0.090 0.000 0.851 189 L CB -1.082 40.805 42.059 -0.287 0.000 0.994 189 L HN 0.438 nan 8.230 nan 0.000 0.462 190 D N 0.525 120.914 120.400 -0.019 0.000 2.128 190 D HA -0.016 4.660 4.640 0.059 0.000 0.213 190 D C -1.322 174.984 176.300 0.011 0.000 0.983 190 D CA 0.401 54.392 54.000 -0.015 0.000 0.889 190 D CB -0.479 40.316 40.800 -0.008 0.000 1.018 190 D HN 0.104 nan 8.370 nan 0.000 0.448 191 P HA 0.131 nan 4.420 nan 0.000 0.271 191 P C -0.563 176.788 177.300 0.084 0.000 1.380 191 P CA -0.197 62.933 63.100 0.050 0.000 0.992 191 P CB 0.229 31.961 31.700 0.053 0.000 1.230 192 L N 3.338 124.607 121.223 0.077 0.000 2.397 192 L HA 0.173 4.549 4.340 0.059 0.000 0.271 192 L C 0.845 177.824 176.870 0.182 0.000 1.148 192 L CA 0.014 54.936 54.840 0.136 0.000 0.825 192 L CB 0.046 42.140 42.059 0.058 0.000 1.117 192 L HN 0.301 nan 8.230 nan 0.000 0.456 193 N N 2.209 121.081 118.700 0.287 0.000 2.431 193 N HA -0.047 4.728 4.740 0.059 0.000 0.265 193 N C 0.100 175.701 175.510 0.152 0.000 1.184 193 N CA -0.102 53.053 53.050 0.176 0.000 0.943 193 N CB 0.833 39.386 38.487 0.110 0.000 1.080 193 N HN 0.562 nan 8.380 nan 0.000 0.477 194 D N 3.429 123.886 120.400 0.096 0.000 2.117 194 D HA -0.118 4.557 4.640 0.059 0.000 0.197 194 D C 1.502 177.842 176.300 0.067 0.000 0.987 194 D CA 1.412 55.458 54.000 0.076 0.000 0.829 194 D CB 0.295 41.125 40.800 0.050 0.000 0.961 194 D HN 0.564 nan 8.370 nan 0.000 0.460 195 K N 0.278 120.708 120.400 0.050 0.000 2.063 195 K HA -0.100 4.255 4.320 0.059 0.000 0.208 195 K C 2.047 178.682 176.600 0.058 0.000 1.048 195 K CA 0.800 57.115 56.287 0.045 0.000 0.928 195 K CB -0.202 32.310 32.500 0.021 0.000 0.713 195 K HN 0.055 nan 8.250 nan 0.000 0.442 196 V N 1.786 121.720 119.914 0.034 0.000 2.427 196 V HA -0.233 3.922 4.120 0.059 0.000 0.248 196 V C 2.232 178.377 176.094 0.085 0.000 1.051 196 V CA 1.250 63.552 62.300 0.003 0.000 1.048 196 V CB -0.351 31.367 31.823 -0.175 0.000 0.666 196 V HN 0.276 nan 8.190 nan 0.000 0.456 197 I N -0.052 120.602 120.570 0.139 0.000 2.252 197 I HA -0.141 4.064 4.170 0.059 0.000 0.245 197 I C 2.624 178.787 176.117 0.078 0.000 1.102 197 I CA 1.498 62.880 61.300 0.138 0.000 1.385 197 I CB -1.103 36.977 38.000 0.133 0.000 1.064 197 I HN 0.296 nan 8.210 nan 0.000 0.414 198 R N 0.371 120.913 120.500 0.071 0.000 2.120 198 R HA -0.125 4.251 4.340 0.059 0.000 0.234 198 R C 2.357 178.682 176.300 0.042 0.000 1.123 198 R CA 1.365 57.500 56.100 0.058 0.000 0.975 198 R CB -0.564 29.783 30.300 0.080 0.000 0.866 198 R HN 0.446 nan 8.270 nan 0.000 0.446 199 G N 0.835 109.668 108.800 0.055 0.000 2.404 199 G HA2 -0.201 3.795 3.960 0.059 0.000 0.215 199 G HA3 -0.201 3.795 3.960 0.059 0.000 0.215 199 G C 1.408 176.266 174.900 -0.071 0.000 1.174 199 G CA 0.279 45.360 45.100 -0.031 0.000 0.780 199 G HN 0.133 nan 8.290 nan 0.000 0.537 200 L N -0.287 120.931 121.223 -0.008 0.000 2.141 200 L HA -0.001 4.375 4.340 0.059 0.000 0.209 200 L C 3.110 179.972 176.870 -0.013 0.000 1.094 200 L CA 0.776 55.616 54.840 0.001 0.000 0.763 200 L CB -0.264 41.829 42.059 0.058 0.000 0.908 200 L HN 0.149 nan 8.230 nan 0.000 0.437 201 R N -0.385 120.108 120.500 -0.012 0.000 2.115 201 R HA -0.073 4.303 4.340 0.059 0.000 0.226 201 R C 2.280 178.548 176.300 -0.054 0.000 1.100 201 R CA 0.754 56.842 56.100 -0.020 0.000 0.980 201 R CB -0.163 30.131 30.300 -0.010 0.000 0.875 201 R HN 0.309 nan 8.270 nan 0.000 0.445 202 L N 0.847 122.008 121.223 -0.103 0.000 2.083 202 L HA -0.172 4.204 4.340 0.059 0.000 0.209 202 L C 2.068 178.880 176.870 -0.097 0.000 1.083 202 L CA 1.460 56.199 54.840 -0.168 0.000 0.752 202 L CB -0.197 41.673 42.059 -0.314 0.000 0.899 202 L HN 0.285 nan 8.230 nan 0.000 0.433 203 L N -0.567 120.604 121.223 -0.086 0.000 2.046 203 L HA -0.260 4.116 4.340 0.059 0.000 0.208 203 L C 2.444 179.307 176.870 -0.012 0.000 1.077 203 L CA 1.268 56.078 54.840 -0.049 0.000 0.747 203 L CB -0.314 41.712 42.059 -0.054 0.000 0.896 203 L HN 0.229 nan 8.230 nan 0.000 0.432 204 I N -0.213 120.351 120.570 -0.010 0.000 2.252 204 I HA -0.277 3.928 4.170 0.059 0.000 0.245 204 I C 2.275 178.400 176.117 0.014 0.000 1.102 204 I CA 1.312 62.617 61.300 0.008 0.000 1.385 204 I CB -0.374 37.631 38.000 0.008 0.000 1.064 204 I HN 0.318 nan 8.210 nan 0.000 0.414 205 N N 1.134 119.839 118.700 0.009 0.000 2.149 205 N HA -0.178 4.597 4.740 0.059 0.000 0.188 205 N C 1.890 177.428 175.510 0.046 0.000 1.019 205 N CA 1.627 54.693 53.050 0.027 0.000 0.857 205 N CB -0.065 38.433 38.487 0.018 0.000 0.997 205 N HN 0.216 nan 8.380 nan 0.000 0.426 206 M N -1.176 118.460 119.600 0.061 0.000 2.349 206 M HA 0.075 4.591 4.480 0.059 0.000 0.266 206 M C 1.723 178.039 176.300 0.026 0.000 1.076 206 M CA 1.092 56.427 55.300 0.059 0.000 1.126 206 M CB 0.101 32.750 32.600 0.081 0.000 1.392 206 M HN 0.299 nan 8.290 nan 0.000 0.440 207 A N -0.045 122.794 122.820 0.031 0.000 2.140 207 A HA 0.504 4.860 4.320 0.059 0.000 0.209 207 A C 1.085 178.691 177.584 0.037 0.000 1.181 207 A CA 0.737 52.801 52.037 0.044 0.000 0.824 207 A CB -0.034 19.001 19.000 0.058 0.000 0.879 207 A HN 0.497 nan 8.150 nan 0.000 0.480 208 G N -0.661 108.154 108.800 0.024 0.000 2.712 208 G HA2 -0.103 3.892 3.960 0.059 0.000 0.686 208 G HA3 -0.103 3.892 3.960 0.059 0.000 0.686 208 G C 0.101 175.021 174.900 0.033 0.000 1.181 208 G CA 0.202 45.315 45.100 0.021 0.000 0.762 208 G HN 0.342 nan 8.290 nan 0.000 0.641 209 E N 0.399 120.617 120.200 0.030 0.000 2.008 209 E HA -0.038 4.347 4.350 0.059 0.000 0.191 209 E C 2.425 179.056 176.600 0.051 0.000 0.986 209 E CA 1.283 57.705 56.400 0.036 0.000 0.807 209 E CB -0.118 29.599 29.700 0.028 0.000 0.766 209 E HN 0.561 nan 8.360 nan 0.000 0.450 210 K N -0.118 120.311 120.400 0.049 0.000 2.063 210 K HA -0.120 4.235 4.320 0.059 0.000 0.208 210 K C -0.607 176.058 176.600 0.108 0.000 1.048 210 K CA 1.690 58.020 56.287 0.071 0.000 0.928 210 K CB -0.911 31.617 32.500 0.047 0.000 0.713 210 K HN 0.210 nan 8.250 nan 0.000 0.442 211 P HA -0.147 nan 4.420 nan 0.000 0.217 211 P C 1.469 178.878 177.300 0.182 0.000 1.150 211 P CA 1.567 64.738 63.100 0.117 0.000 0.832 211 P CB 0.037 31.776 31.700 0.066 0.000 0.787 212 S N -1.608 114.166 115.700 0.124 0.000 2.461 212 S HA -0.075 4.430 4.470 0.059 0.000 0.228 212 S C 1.665 176.323 174.600 0.096 0.000 1.005 212 S CA 0.715 58.977 58.200 0.104 0.000 0.942 212 S CB -0.747 62.491 63.200 0.063 0.000 0.776 212 S HN 0.050 nan 8.310 nan 0.000 0.514 213 Q N -0.102 119.763 119.800 0.108 0.000 2.282 213 Q HA 0.299 4.675 4.340 0.059 0.000 0.206 213 Q C -0.492 175.572 176.000 0.107 0.000 0.878 213 Q CA -0.222 55.629 55.803 0.080 0.000 0.944 213 Q CB -0.275 28.497 28.738 0.057 0.000 1.100 213 Q HN 0.760 nan 8.270 nan 0.000 0.509 214 Y N 1.123 121.449 120.300 0.043 0.000 2.610 214 Y HA 0.123 4.709 4.550 0.059 0.000 0.332 214 Y C -0.391 175.521 175.900 0.020 0.000 1.201 214 Y CA -0.137 57.997 58.100 0.057 0.000 1.465 214 Y CB 0.570 39.114 38.460 0.139 0.000 1.283 214 Y HN -0.268 nan 8.280 nan 0.000 0.563 215 V N 8.972 128.455 119.914 -0.719 0.000 2.483 215 V HA 0.328 4.484 4.120 0.059 0.000 0.297 215 V C -2.189 173.352 176.094 -0.922 0.000 1.027 215 V CA -1.845 60.082 62.300 -0.622 0.000 0.855 215 V CB 1.561 33.191 31.823 -0.321 0.000 0.995 215 V HN 0.755 nan 8.190 nan 0.000 0.424 216 P HA 0.123 nan 4.420 nan 0.000 0.276 216 P C 0.602 177.771 177.300 -0.218 0.000 1.235 216 P CA -0.016 62.852 63.100 -0.387 0.000 0.772 216 P CB 1.244 32.874 31.700 -0.117 0.000 0.871 217 E N 3.366 123.493 120.200 -0.122 0.000 2.331 217 E HA -0.216 4.169 4.350 0.059 0.000 0.199 217 E C 0.409 176.976 176.600 -0.054 0.000 1.008 217 E CA 1.477 57.832 56.400 -0.075 0.000 0.843 217 E CB -0.184 29.500 29.700 -0.028 0.000 0.761 217 E HN 0.509 nan 8.360 nan 0.000 0.507 218 D N -0.736 119.638 120.400 -0.043 0.000 2.349 218 D HA 0.082 4.757 4.640 0.059 0.000 0.214 218 D C 1.182 177.450 176.300 -0.053 0.000 1.063 218 D CA 0.638 54.620 54.000 -0.030 0.000 0.847 218 D CB -0.299 40.498 40.800 -0.004 0.000 0.933 218 D HN 0.224 nan 8.370 nan 0.000 0.513 219 G N 1.274 110.017 108.800 -0.094 0.000 2.221 219 G HA2 -0.292 3.703 3.960 0.059 0.000 0.265 219 G HA3 -0.292 3.703 3.960 0.059 0.000 0.265 219 G C -0.345 174.473 174.900 -0.136 0.000 1.041 219 G CA 0.170 45.194 45.100 -0.127 0.000 0.807 219 G HN 0.559 nan 8.290 nan 0.000 0.502 220 D N 0.081 120.407 120.400 -0.124 0.000 2.344 220 D HA 0.589 5.264 4.640 0.059 0.000 0.253 220 D C 1.371 177.522 176.300 -0.247 0.000 1.255 220 D CA 0.465 54.388 54.000 -0.129 0.000 0.894 220 D CB 0.590 41.349 40.800 -0.068 0.000 1.067 220 D HN 0.402 nan 8.370 nan 0.000 0.492 221 A N 3.823 126.404 122.820 -0.399 0.000 2.167 221 A HA -0.092 4.264 4.320 0.059 0.000 0.214 221 A C 0.518 177.649 177.584 -0.754 0.000 1.151 221 A CA 0.652 52.310 52.037 -0.633 0.000 0.735 221 A CB -0.306 18.206 19.000 -0.814 0.000 0.802 221 A HN 0.637 nan 8.150 nan 0.000 0.467 222 Y N -2.027 118.212 120.300 -0.102 0.000 2.681 222 Y HA 0.286 4.871 4.550 0.059 0.000 0.267 222 Y C 1.594 177.339 175.900 -0.258 0.000 1.166 222 Y CA -0.703 57.321 58.100 -0.126 0.000 1.209 222 Y CB -0.369 38.055 38.460 -0.059 0.000 1.161 222 Y HN 0.052 nan 8.280 nan 0.000 0.534 223 V N 0.553 120.287 119.914 -0.299 0.000 2.427 223 V HA -0.250 3.906 4.120 0.059 0.000 0.248 223 V C 2.169 177.636 176.094 -1.046 0.000 1.051 223 V CA 1.941 63.902 62.300 -0.565 0.000 1.048 223 V CB -0.057 31.443 31.823 -0.538 0.000 0.666 223 V HN 0.430 nan 8.190 nan 0.000 0.456 224 R N -0.165 119.794 120.500 -0.901 0.000 2.148 224 R HA -0.051 4.325 4.340 0.059 0.000 0.227 224 R C 2.294 178.117 176.300 -0.795 0.000 1.103 224 R CA 1.255 56.848 56.100 -0.845 0.000 0.983 224 R CB -0.458 29.592 30.300 -0.416 0.000 0.874 224 R HN 0.576 nan 8.270 nan 0.000 0.451 225 A N 0.881 123.283 122.820 -0.697 0.000 1.969 225 A HA -0.151 4.205 4.320 0.059 0.000 0.218 225 A C 2.182 179.581 177.584 -0.309 0.000 1.169 225 A CA 1.680 53.336 52.037 -0.634 0.000 0.635 225 A CB -0.377 18.447 19.000 -0.293 0.000 0.810 225 A HN 0.404 nan 8.150 nan 0.000 0.445 226 S N -1.641 113.905 115.700 -0.258 0.000 2.406 226 S HA -0.139 4.366 4.470 0.059 0.000 0.228 226 S C 1.740 176.358 174.600 0.029 0.000 1.020 226 S CA 0.934 59.068 58.200 -0.110 0.000 0.965 226 S CB -0.571 62.578 63.200 -0.085 0.000 0.798 226 S HN 0.642 nan 8.310 nan 0.000 0.488 227 W N 0.964 122.183 121.300 -0.136 0.000 2.381 227 W HA 0.199 4.895 4.660 0.060 0.000 0.301 227 W C 2.094 178.543 176.519 -0.116 0.000 1.205 227 W CA -0.573 56.701 57.345 -0.118 0.000 1.285 227 W CB -1.586 27.813 29.460 -0.100 0.000 1.133 227 W HN 0.348 nan 8.180 nan 0.000 0.521 228 F N 1.240 121.145 119.950 -0.075 0.000 2.102 228 F HA -0.134 4.429 4.527 0.059 0.000 0.298 228 F C 2.387 178.061 175.800 -0.210 0.000 1.105 228 F CA 2.252 60.171 58.000 -0.135 0.000 1.239 228 F CB -0.856 37.986 39.000 -0.263 0.000 0.991 228 F HN -0.150 nan 8.300 nan 0.000 0.474 229 A N -0.585 122.093 122.820 -0.236 0.000 2.019 229 A HA -0.182 4.173 4.320 0.059 0.000 0.219 229 A C 2.072 179.285 177.584 -0.618 0.000 1.164 229 A CA 1.426 53.070 52.037 -0.655 0.000 0.644 229 A CB -0.595 18.233 19.000 -0.287 0.000 0.805 229 A HN 0.514 nan 8.150 nan 0.000 0.449 230 Q N -1.891 117.725 119.800 -0.306 0.000 2.435 230 Q HA 0.113 4.488 4.340 0.059 0.000 0.207 230 Q C 1.287 177.147 176.000 -0.233 0.000 0.956 230 Q CA 0.939 56.612 55.803 -0.217 0.000 0.917 230 Q CB 0.358 29.043 28.738 -0.088 0.000 0.997 230 Q HN 0.904 nan 8.270 nan 0.000 0.497 231 G N 0.640 109.263 108.800 -0.295 0.000 2.296 231 G HA2 -0.202 3.793 3.960 0.059 0.000 0.188 231 G HA3 -0.202 3.793 3.960 0.059 0.000 0.188 231 G C 0.212 175.003 174.900 -0.182 0.000 1.000 231 G CA 0.205 45.152 45.100 -0.255 0.000 0.672 231 G HN 0.258 nan 8.290 nan 0.000 0.483 232 S N 0.773 116.402 115.700 -0.118 0.000 2.549 232 S HA 0.589 5.094 4.470 0.059 0.000 0.279 232 S C 1.034 175.690 174.600 0.093 0.000 1.321 232 S CA 1.485 59.667 58.200 -0.030 0.000 1.054 232 S CB 0.488 63.676 63.200 -0.020 0.000 0.899 232 S HN 2.292 nan 8.310 nan 0.000 0.497 233 G N 3.520 112.386 108.800 0.109 0.000 2.856 233 G HA2 -0.221 3.774 3.960 0.059 0.000 0.674 233 G HA3 -0.221 3.774 3.960 0.059 0.000 0.674 233 G C 0.159 175.224 174.900 0.276 0.000 1.519 233 G CA 0.306 45.541 45.100 0.226 0.000 0.940 233 G HN 0.871 nan 8.290 nan 0.000 0.564 234 R N 0.179 120.862 120.500 0.305 0.000 2.195 234 R HA 0.576 4.952 4.340 0.059 0.000 0.197 234 R C 1.196 177.803 176.300 0.512 0.000 0.990 234 R CA 1.455 57.742 56.100 0.311 0.000 1.048 234 R CB 0.109 30.514 30.300 0.175 0.000 0.997 234 R HN 1.566 nan 8.270 nan 0.000 0.502 235 A N 0.406 123.490 122.820 0.439 0.000 2.454 235 A HA 0.601 4.956 4.320 0.059 0.000 0.302 235 A C -1.787 175.861 177.584 0.106 0.000 1.079 235 A CA -0.572 51.647 52.037 0.303 0.000 0.731 235 A CB 1.386 20.492 19.000 0.177 0.000 1.299 235 A HN 0.224 nan 8.150 nan 0.000 0.413 236 F N 1.717 121.464 119.950 -0.338 0.000 2.585 236 F HA 0.679 5.241 4.527 0.059 0.000 0.319 236 F C -1.559 174.182 175.800 -0.098 0.000 1.165 236 F CA -1.183 56.576 58.000 -0.403 0.000 0.949 236 F CB 1.135 39.502 39.000 -1.054 0.000 1.218 236 F HN 0.425 nan 8.300 nan 0.000 0.453 237 I N 6.156 126.386 120.570 -0.566 0.000 2.330 237 I HA 0.728 4.933 4.170 0.059 0.000 0.289 237 I C 0.280 175.862 176.117 -0.891 0.000 1.001 237 I CA -0.398 60.562 61.300 -0.566 0.000 1.193 237 I CB 1.137 38.973 38.000 -0.274 0.000 1.345 237 I HN 0.822 nan 8.210 nan 0.000 0.461 238 G N 4.415 112.698 108.800 -0.861 0.000 2.608 238 G HA2 0.454 4.450 3.960 0.059 0.000 0.291 238 G HA3 0.454 4.450 3.960 0.059 0.000 0.291 238 G C -1.534 173.216 174.900 -0.250 0.000 1.425 238 G CA -0.563 44.121 45.100 -0.692 0.000 0.787 238 G HN 0.183 nan 8.290 nan 0.000 0.484 239 Y N 0.723 121.043 120.300 0.033 0.000 2.385 239 Y HA 0.228 4.814 4.550 0.061 0.000 0.346 239 Y C 2.439 178.425 175.900 0.144 0.000 1.270 239 Y CA 0.181 58.333 58.100 0.086 0.000 1.472 239 Y CB 0.923 39.453 38.460 0.118 0.000 1.354 239 Y HN 0.611 nan 8.280 nan 0.000 0.611 240 S N -0.200 115.665 115.700 0.275 0.000 2.383 240 S HA -0.235 4.270 4.470 0.059 0.000 0.229 240 S C 1.332 176.012 174.600 0.132 0.000 1.030 240 S CA 1.563 59.840 58.200 0.127 0.000 1.002 240 S CB -0.445 62.767 63.200 0.020 0.000 0.829 240 S HN 0.728 nan 8.310 nan 0.000 0.467 241 E N 2.090 122.400 120.200 0.183 0.000 2.267 241 E HA -0.041 4.344 4.350 0.059 0.000 0.197 241 E C 2.063 178.648 176.600 -0.026 0.000 0.998 241 E CA 1.057 57.518 56.400 0.102 0.000 0.830 241 E CB -0.680 29.073 29.700 0.088 0.000 0.751 241 E HN 0.584 nan 8.360 nan 0.000 0.491 242 S N 0.452 116.197 115.700 0.075 0.000 2.420 242 S HA -0.185 4.320 4.470 0.059 0.000 0.237 242 S C 1.743 176.277 174.600 -0.109 0.000 1.023 242 S CA 1.116 59.335 58.200 0.031 0.000 0.991 242 S CB -0.197 63.082 63.200 0.132 0.000 0.792 242 S HN 0.323 nan 8.310 nan 0.000 0.488 243 M N 0.397 119.930 119.600 -0.111 0.000 2.296 243 M HA -0.041 4.475 4.480 0.059 0.000 0.265 243 M C 2.313 178.632 176.300 0.033 0.000 1.064 243 M CA 1.047 56.265 55.300 -0.136 0.000 1.109 243 M CB -0.380 31.986 32.600 -0.390 0.000 1.396 243 M HN 0.370 nan 8.290 nan 0.000 0.430 244 M N 0.034 119.701 119.600 0.112 0.000 2.117 244 M HA -0.228 4.288 4.480 0.059 0.000 0.262 244 M C 2.094 178.346 176.300 -0.080 0.000 1.065 244 M CA 1.802 57.141 55.300 0.064 0.000 1.114 244 M CB -0.296 32.285 32.600 -0.032 0.000 1.361 244 M HN 0.081 nan 8.290 nan 0.000 0.408 245 R N 0.486 120.914 120.500 -0.120 0.000 2.148 245 R HA -0.000 4.375 4.340 0.059 0.000 0.227 245 R C 1.863 178.093 176.300 -0.116 0.000 1.103 245 R CA 1.604 57.643 56.100 -0.102 0.000 0.983 245 R CB -0.601 29.655 30.300 -0.073 0.000 0.874 245 R HN 0.479 nan 8.270 nan 0.000 0.451 246 M N -0.651 118.878 119.600 -0.118 0.000 2.394 246 M HA 0.075 4.590 4.480 0.059 0.000 0.264 246 M C 1.534 177.739 176.300 -0.160 0.000 1.073 246 M CA 1.010 56.272 55.300 -0.064 0.000 1.111 246 M CB -0.364 32.243 32.600 0.011 0.000 1.401 246 M HN 0.415 nan 8.290 nan 0.000 0.448 247 G N 1.385 109.935 108.800 -0.417 0.000 2.634 247 G HA2 -0.419 3.577 3.960 0.059 0.000 0.318 247 G HA3 -0.419 3.577 3.960 0.059 0.000 0.318 247 G C 0.687 175.167 174.900 -0.700 0.000 1.207 247 G CA 0.707 45.139 45.100 -1.113 0.000 0.987 247 G HN 0.419 nan 8.290 nan 0.000 0.547 248 D N -0.861 119.352 120.400 -0.311 0.000 2.178 248 D HA -0.085 4.590 4.640 0.059 0.000 0.201 248 D C 2.024 178.373 176.300 0.081 0.000 0.980 248 D CA 1.814 55.856 54.000 0.069 0.000 0.842 248 D CB -0.117 40.776 40.800 0.155 0.000 0.948 248 D HN 0.435 nan 8.370 nan 0.000 0.472 249 Y N 1.006 121.265 120.300 -0.068 0.000 2.439 249 Y HA 0.049 4.634 4.550 0.059 0.000 0.292 249 Y C 2.125 178.014 175.900 -0.019 0.000 1.130 249 Y CA 0.934 59.011 58.100 -0.039 0.000 1.254 249 Y CB -0.410 38.015 38.460 -0.058 0.000 1.000 249 Y HN -0.004 nan 8.280 nan 0.000 0.554 250 A N 0.258 123.014 122.820 -0.107 0.000 1.986 250 A HA -0.214 4.141 4.320 0.059 0.000 0.220 250 A C 2.038 179.542 177.584 -0.134 0.000 1.171 250 A CA 2.012 53.964 52.037 -0.141 0.000 0.640 250 A CB -0.435 18.502 19.000 -0.105 0.000 0.811 250 A HN 0.525 nan 8.150 nan 0.000 0.451 251 E N -0.330 119.817 120.200 -0.089 0.000 2.274 251 E HA -0.122 4.263 4.350 0.059 0.000 0.194 251 E C 1.623 178.143 176.600 -0.134 0.000 0.996 251 E CA 0.736 57.108 56.400 -0.046 0.000 0.840 251 E CB -0.213 29.504 29.700 0.028 0.000 0.772 251 E HN 0.669 nan 8.360 nan 0.000 0.491 252 Q N 0.386 119.996 119.800 -0.316 0.000 2.424 252 Q HA 0.058 4.434 4.340 0.059 0.000 0.204 252 Q C 1.274 177.030 176.000 -0.407 0.000 0.933 252 Q CA 0.165 55.744 55.803 -0.374 0.000 0.929 252 Q CB 0.035 28.523 28.738 -0.416 0.000 1.037 252 Q HN 0.217 nan 8.270 nan 0.000 0.511 253 V N -0.449 119.215 119.914 -0.417 0.000 2.997 253 V HA 0.594 4.749 4.120 0.059 0.000 0.311 253 V C 0.164 176.215 176.094 -0.072 0.000 1.066 253 V CA -1.004 61.215 62.300 -0.135 0.000 1.039 253 V CB 1.449 33.355 31.823 0.140 0.000 1.081 253 V HN -0.056 nan 8.190 nan 0.000 0.467 254 R N 1.452 121.825 120.500 -0.210 0.000 2.854 254 R HA 0.774 5.150 4.340 0.059 0.000 0.271 254 R C -1.041 175.037 176.300 -0.370 0.000 0.994 254 R CA -0.404 55.383 56.100 -0.522 0.000 0.945 254 R CB 1.912 31.535 30.300 -1.128 0.000 1.194 254 R HN 0.946 nan 8.270 nan 0.000 0.476 255 F N -1.439 118.304 119.950 -0.346 0.000 2.668 255 F HA 0.708 5.271 4.527 0.059 0.000 0.309 255 F C -1.084 174.640 175.800 -0.127 0.000 1.117 255 F CA -1.176 56.614 58.000 -0.351 0.000 0.951 255 F CB 1.662 40.151 39.000 -0.852 0.000 1.323 255 F HN 0.449 nan 8.300 nan 0.000 0.451 256 K N -0.095 120.346 120.400 0.068 0.000 2.587 256 K HA 0.621 4.977 4.320 0.059 0.000 0.276 256 K C -3.648 172.950 176.600 -0.004 0.000 0.956 256 K CA -1.984 54.322 56.287 0.031 0.000 0.857 256 K CB 1.977 34.497 32.500 0.034 0.000 1.431 256 K HN 0.317 nan 8.250 nan 0.000 0.420 257 P HA 0.213 nan 4.420 nan 0.000 0.271 257 P C -0.940 176.330 177.300 -0.050 0.000 1.216 257 P CA -0.379 62.700 63.100 -0.035 0.000 0.776 257 P CB 0.552 32.243 31.700 -0.014 0.000 0.881 258 I N 1.026 121.554 120.570 -0.070 0.000 2.499 258 I HA 0.368 4.574 4.170 0.059 0.000 0.288 258 I C -0.463 175.614 176.117 -0.067 0.000 1.048 258 I CA -0.622 60.639 61.300 -0.065 0.000 1.062 258 I CB 1.700 39.656 38.000 -0.074 0.000 1.238 258 I HN 0.204 nan 8.210 nan 0.000 0.426 259 S N 3.233 118.905 115.700 -0.046 0.000 2.610 259 S HA 0.270 4.776 4.470 0.059 0.000 0.273 259 S C 0.978 175.561 174.600 -0.028 0.000 1.274 259 S CA -0.063 58.115 58.200 -0.037 0.000 1.023 259 S CB 1.242 64.432 63.200 -0.017 0.000 0.962 259 S HN 0.742 nan 8.310 nan 0.000 0.523 260 S N 1.616 117.300 115.700 -0.026 0.000 2.634 260 S HA 0.347 4.853 4.470 0.059 0.000 0.221 260 S C 0.172 174.820 174.600 0.080 0.000 0.952 260 S CA 0.087 58.276 58.200 -0.018 0.000 0.930 260 S CB -0.742 62.432 63.200 -0.043 0.000 0.780 260 S HN 0.969 nan 8.310 nan 0.000 0.498 261 S N -0.633 115.130 115.700 0.106 0.000 2.627 261 S HA 0.690 5.196 4.470 0.059 0.000 0.268 261 S C -1.162 173.488 174.600 0.083 0.000 1.130 261 S CA -0.690 57.606 58.200 0.160 0.000 0.819 261 S CB 0.721 63.977 63.200 0.093 0.000 1.100 261 S HN 0.857 nan 8.310 nan 0.000 0.465 262 A N 0.246 123.092 122.820 0.044 0.000 2.294 262 A HA 0.878 5.234 4.320 0.059 0.000 0.316 262 A C 0.785 178.365 177.584 -0.007 0.000 1.359 262 A CA 0.223 52.266 52.037 0.010 0.000 0.956 262 A CB -0.415 18.577 19.000 -0.014 0.000 1.155 262 A HN 2.076 nan 8.150 nan 0.000 0.544 263 G N 0.724 109.521 108.800 -0.005 0.000 2.927 263 G HA2 0.135 4.131 3.960 0.059 0.000 0.111 263 G HA3 0.135 4.131 3.960 0.059 0.000 0.111 263 G C 0.457 175.350 174.900 -0.011 0.000 1.198 263 G CA 0.496 45.589 45.100 -0.011 0.000 1.382 263 G HN 0.528 nan 8.290 nan 0.000 0.663 264 Q N -0.530 119.263 119.800 -0.011 0.000 2.317 264 Q HA 0.203 4.579 4.340 0.059 0.000 0.220 264 Q C 1.313 177.304 176.000 -0.015 0.000 0.873 264 Q CA 1.138 56.934 55.803 -0.013 0.000 0.936 264 Q CB 0.360 29.092 28.738 -0.011 0.000 1.105 264 Q HN 0.525 nan 8.270 nan 0.000 0.520 265 D N 0.385 120.777 120.400 -0.014 0.000 4.331 265 D HA -0.334 4.342 4.640 0.059 0.000 0.234 265 D C -0.177 176.111 176.300 -0.021 0.000 1.221 265 D CA 2.402 56.390 54.000 -0.021 0.000 2.279 265 D CB -1.107 39.678 40.800 -0.026 0.000 1.210 265 D HN 0.421 nan 8.370 nan 0.000 0.417 266 I N -1.282 119.276 120.570 -0.020 0.000 7.706 266 I HA -0.213 3.993 4.170 0.059 0.000 0.126 266 I C -2.322 173.784 176.117 -0.019 0.000 1.832 266 I CA 0.185 61.476 61.300 -0.016 0.000 2.069 266 I CB -0.988 37.026 38.000 0.022 0.000 3.675 266 I HN 0.161 nan 8.210 nan 0.000 0.179 267 P HA 0.237 nan 4.420 nan 0.000 0.265 267 P C -0.353 176.977 177.300 0.049 0.000 1.222 267 P CA 0.245 63.338 63.100 -0.011 0.000 0.767 267 P CB 0.536 32.285 31.700 0.081 0.000 0.801 268 L N 4.553 125.740 121.223 -0.060 0.000 2.322 268 L HA 0.529 4.904 4.340 0.059 0.000 0.279 268 L C -0.128 176.669 176.870 -0.122 0.000 1.036 268 L CA -0.519 54.335 54.840 0.023 0.000 0.807 268 L CB 0.625 42.644 42.059 -0.067 0.000 1.226 268 L HN 0.245 nan 8.230 nan 0.000 0.433 269 F N 0.743 120.741 119.950 0.079 0.000 2.556 269 F HA 0.423 4.985 4.527 0.060 0.000 0.314 269 F C -0.304 175.585 175.800 0.149 0.000 1.106 269 F CA -0.735 57.356 58.000 0.153 0.000 0.911 269 F CB 1.311 40.504 39.000 0.322 0.000 1.190 269 F HN 0.164 nan 8.300 nan 0.000 0.448 270 Y N 1.047 121.524 120.300 0.296 0.000 2.346 270 Y HA 0.365 4.950 4.550 0.058 0.000 0.330 270 Y C 0.640 176.653 175.900 0.190 0.000 1.178 270 Y CA 0.256 58.504 58.100 0.248 0.000 1.331 270 Y CB 1.240 39.786 38.460 0.143 0.000 1.253 270 Y HN 0.462 nan 8.280 nan 0.000 0.529 271 S N 2.866 118.728 115.700 0.271 0.000 2.707 271 S HA 0.318 4.824 4.470 0.059 0.000 0.303 271 S C -1.587 173.046 174.600 0.055 0.000 1.132 271 S CA -1.060 57.217 58.200 0.129 0.000 1.046 271 S CB 0.272 63.522 63.200 0.083 0.000 1.004 271 S HN 0.531 nan 8.310 nan 0.000 0.483 272 D N 3.872 124.240 120.400 -0.054 0.000 2.347 272 D HA 0.346 5.022 4.640 0.059 0.000 0.235 272 D C 0.351 176.629 176.300 -0.037 0.000 1.149 272 D CA -0.104 53.810 54.000 -0.143 0.000 0.850 272 D CB 1.444 41.920 40.800 -0.539 0.000 1.061 272 D HN 0.436 nan 8.370 nan 0.000 0.487 273 V N -0.282 119.667 119.914 0.058 0.000 2.769 273 V HA 0.608 4.763 4.120 0.059 0.000 0.312 273 V C 0.014 176.167 176.094 0.098 0.000 1.058 273 V CA -0.909 61.427 62.300 0.060 0.000 0.952 273 V CB 1.878 33.745 31.823 0.073 0.000 1.019 273 V HN 0.166 nan 8.190 nan 0.000 0.445 274 V N 3.437 123.369 119.914 0.030 0.000 2.383 274 V HA 0.579 4.734 4.120 0.059 0.000 0.275 274 V C 0.436 176.526 176.094 -0.006 0.000 1.036 274 V CA 0.231 62.535 62.300 0.007 0.000 0.889 274 V CB 0.476 32.290 31.823 -0.014 0.000 0.985 274 V HN 1.081 nan 8.190 nan 0.000 0.459 275 S N 3.183 118.785 115.700 -0.165 0.000 2.677 275 S HA 0.796 5.301 4.470 0.059 0.000 0.304 275 S C -0.546 173.693 174.600 -0.602 0.000 1.108 275 S CA -0.667 57.414 58.200 -0.198 0.000 0.944 275 S CB 2.282 65.403 63.200 -0.132 0.000 1.127 275 S HN 0.426 nan 8.310 nan 0.000 0.511 276 V N 2.276 121.963 119.914 -0.380 0.000 2.628 276 V HA 0.424 4.580 4.120 0.059 0.000 0.306 276 V C 0.021 175.993 176.094 -0.203 0.000 1.045 276 V CA -1.038 61.042 62.300 -0.367 0.000 0.905 276 V CB 1.813 33.447 31.823 -0.316 0.000 0.997 276 V HN 0.820 nan 8.190 nan 0.000 0.436 277 N N 2.147 120.817 118.700 -0.050 0.000 2.475 277 N HA -0.003 4.773 4.740 0.059 0.000 0.267 277 N C 1.443 176.967 175.510 0.024 0.000 1.169 277 N CA 0.706 53.821 53.050 0.109 0.000 0.947 277 N CB 1.634 40.186 38.487 0.109 0.000 1.061 277 N HN 0.859 nan 8.380 nan 0.000 0.466 278 S N 3.438 119.174 115.700 0.059 0.000 2.442 278 S HA -0.060 4.445 4.470 0.059 0.000 0.236 278 S C 1.057 175.654 174.600 -0.004 0.000 1.007 278 S CA 0.826 59.041 58.200 0.024 0.000 0.965 278 S CB 0.063 63.294 63.200 0.051 0.000 0.773 278 S HN 0.485 nan 8.310 nan 0.000 0.504 279 K N 1.517 121.918 120.400 0.002 0.000 2.404 279 K HA 0.212 4.568 4.320 0.059 0.000 0.194 279 K C 0.746 177.322 176.600 -0.039 0.000 1.023 279 K CA 0.111 56.386 56.287 -0.019 0.000 1.094 279 K CB -0.545 31.947 32.500 -0.013 0.000 0.841 279 K HN 0.458 nan 8.250 nan 0.000 0.523 280 T N 0.424 114.954 114.554 -0.041 0.000 2.946 280 T HA 0.131 4.517 4.350 0.059 0.000 0.311 280 T C 1.187 175.833 174.700 -0.091 0.000 1.063 280 T CA 0.203 62.273 62.100 -0.049 0.000 1.139 280 T CB 0.719 69.562 68.868 -0.041 0.000 0.994 280 T HN 0.286 nan 8.240 nan 0.000 0.547 281 A N 4.435 127.173 122.820 -0.137 0.000 2.208 281 A HA 0.122 4.478 4.320 0.059 0.000 0.209 281 A C 0.868 178.117 177.584 -0.559 0.000 1.161 281 A CA 0.486 52.334 52.037 -0.316 0.000 0.782 281 A CB -0.007 18.779 19.000 -0.356 0.000 0.816 281 A HN 0.916 nan 8.150 nan 0.000 0.477 282 H N -0.363 118.687 119.070 -0.034 0.000 2.348 282 H HA 0.169 4.738 4.556 0.023 0.000 0.232 282 H C -2.014 173.292 175.328 -0.037 0.000 1.419 282 H CA -1.439 54.594 56.048 -0.024 0.000 1.416 282 H CB 0.633 30.389 29.762 -0.010 0.000 1.510 282 H HN 0.317 nan 8.280 nan 0.000 0.507 283 P HA -0.189 nan 4.420 nan 0.000 0.214 283 P C 1.300 178.584 177.300 -0.026 0.000 1.163 283 P CA 1.252 64.326 63.100 -0.043 0.000 0.889 283 P CB 0.751 32.410 31.700 -0.069 0.000 0.790 284 E N -0.643 119.564 120.200 0.012 0.000 2.107 284 E HA -0.077 4.308 4.350 0.059 0.000 0.191 284 E C 2.156 178.801 176.600 0.075 0.000 0.982 284 E CA 0.535 56.953 56.400 0.030 0.000 0.809 284 E CB -0.917 28.803 29.700 0.034 0.000 0.756 284 E HN 0.151 nan 8.360 nan 0.000 0.459 285 L N 0.948 122.237 121.223 0.109 0.000 2.093 285 L HA -0.048 4.328 4.340 0.059 0.000 0.208 285 L C 2.204 179.152 176.870 0.130 0.000 1.085 285 L CA 1.624 56.565 54.840 0.167 0.000 0.755 285 L CB -0.929 41.231 42.059 0.168 0.000 0.904 285 L HN 0.018 nan 8.230 nan 0.000 0.435 286 A N -1.034 121.816 122.820 0.050 0.000 1.898 286 A HA -0.224 4.132 4.320 0.059 0.000 0.216 286 A C 2.342 179.921 177.584 -0.009 0.000 1.181 286 A CA 1.702 53.719 52.037 -0.033 0.000 0.620 286 A CB -0.408 18.556 19.000 -0.059 0.000 0.819 286 A HN 0.402 nan 8.150 nan 0.000 0.442 287 K N -0.479 119.933 120.400 0.018 0.000 2.148 287 K HA -0.108 4.247 4.320 0.059 0.000 0.204 287 K C 2.143 178.847 176.600 0.173 0.000 1.050 287 K CA 1.424 57.774 56.287 0.105 0.000 0.942 287 K CB -0.080 32.445 32.500 0.042 0.000 0.724 287 K HN 0.471 nan 8.250 nan 0.000 0.446 288 K N 0.849 121.346 120.400 0.161 0.000 2.057 288 K HA -0.125 4.231 4.320 0.059 0.000 0.206 288 K C 2.089 178.854 176.600 0.275 0.000 1.050 288 K CA 0.825 57.245 56.287 0.222 0.000 0.935 288 K CB -0.024 32.635 32.500 0.265 0.000 0.715 288 K HN 0.001 nan 8.250 nan 0.000 0.439 289 L N 0.941 122.275 121.223 0.185 0.000 2.093 289 L HA -0.058 4.317 4.340 0.059 0.000 0.208 289 L C 2.112 178.980 176.870 -0.004 0.000 1.085 289 L CA 1.952 56.761 54.840 -0.051 0.000 0.755 289 L CB -0.627 41.087 42.059 -0.575 0.000 0.904 289 L HN 0.169 nan 8.230 nan 0.000 0.435 290 A N -0.386 122.452 122.820 0.029 0.000 1.940 290 A HA -0.239 4.116 4.320 0.059 0.000 0.219 290 A C 2.170 179.779 177.584 0.042 0.000 1.176 290 A CA 1.975 54.044 52.037 0.053 0.000 0.631 290 A CB -0.837 18.280 19.000 0.195 0.000 0.814 290 A HN 0.657 nan 8.150 nan 0.000 0.446 291 N N -0.059 118.687 118.700 0.077 0.000 2.188 291 N HA -0.104 4.671 4.740 0.059 0.000 0.184 291 N C 1.770 177.320 175.510 0.067 0.000 1.018 291 N CA 1.522 54.599 53.050 0.046 0.000 0.858 291 N CB -0.200 38.329 38.487 0.070 0.000 0.989 291 N HN 0.293 nan 8.380 nan 0.000 0.426 292 V N 2.029 122.015 119.914 0.120 0.000 2.261 292 V HA -0.201 3.954 4.120 0.059 0.000 0.246 292 V C 2.362 178.525 176.094 0.114 0.000 1.047 292 V CA 1.421 63.808 62.300 0.146 0.000 1.015 292 V CB -0.391 31.593 31.823 0.268 0.000 0.642 292 V HN 0.266 nan 8.190 nan 0.000 0.446 293 M N -0.049 119.611 119.600 0.100 0.000 2.267 293 M HA -0.127 4.389 4.480 0.059 0.000 0.263 293 M C 1.888 178.248 176.300 0.101 0.000 1.063 293 M CA 1.986 57.354 55.300 0.113 0.000 1.090 293 M CB -0.406 32.251 32.600 0.096 0.000 1.392 293 M HN 0.380 nan 8.290 nan 0.000 0.422 294 A N -0.214 122.638 122.820 0.053 0.000 2.348 294 A HA 0.176 4.531 4.320 0.059 0.000 0.224 294 A C 1.071 178.664 177.584 0.014 0.000 1.227 294 A CA -0.112 51.939 52.037 0.024 0.000 0.885 294 A CB -0.230 18.751 19.000 -0.032 0.000 0.933 294 A HN 0.441 nan 8.150 nan 0.000 0.506 295 S N -0.677 115.041 115.700 0.029 0.000 2.584 295 S HA 0.465 4.970 4.470 0.059 0.000 0.270 295 S C 1.299 175.905 174.600 0.010 0.000 1.346 295 S CA 0.007 58.219 58.200 0.020 0.000 1.018 295 S CB 1.287 64.508 63.200 0.034 0.000 0.899 295 S HN 0.898 nan 8.310 nan 0.000 0.542 296 A N 1.512 124.332 122.820 -0.000 0.000 1.933 296 A HA -0.077 4.278 4.320 0.059 0.000 0.218 296 A C 1.745 179.314 177.584 -0.025 0.000 1.175 296 A CA 1.751 53.779 52.037 -0.015 0.000 0.628 296 A CB -1.035 17.962 19.000 -0.004 0.000 0.814 296 A HN 0.880 nan 8.150 nan 0.000 0.444 297 D N -0.913 119.480 120.400 -0.011 0.000 2.097 297 D HA -0.111 4.565 4.640 0.059 0.000 0.197 297 D C 2.315 178.600 176.300 -0.025 0.000 0.984 297 D CA 2.124 56.114 54.000 -0.016 0.000 0.826 297 D CB -0.608 40.192 40.800 -0.001 0.000 0.973 297 D HN 0.547 nan 8.370 nan 0.000 0.460 298 T N -0.810 113.743 114.554 -0.003 0.000 2.857 298 T HA -0.071 4.314 4.350 0.059 0.000 0.266 298 T C 2.063 176.723 174.700 -0.066 0.000 1.048 298 T CA 1.059 63.154 62.100 -0.009 0.000 1.139 298 T CB -0.442 68.458 68.868 0.054 0.000 0.874 298 T HN -0.053 nan 8.240 nan 0.000 0.455 299 V N 1.477 121.366 119.914 -0.042 0.000 2.358 299 V HA -0.087 4.069 4.120 0.059 0.000 0.246 299 V C 2.721 178.714 176.094 -0.168 0.000 1.047 299 V CA 2.193 64.450 62.300 -0.071 0.000 1.035 299 V CB -0.741 31.081 31.823 -0.002 0.000 0.658 299 V HN 0.618 nan 8.190 nan 0.000 0.452 300 E N -0.068 120.046 120.200 -0.144 0.000 2.077 300 E HA -0.303 4.083 4.350 0.059 0.000 0.193 300 E C 2.307 178.799 176.600 -0.179 0.000 0.989 300 E CA 1.598 57.895 56.400 -0.171 0.000 0.800 300 E CB -0.054 29.571 29.700 -0.124 0.000 0.746 300 E HN 0.688 nan 8.360 nan 0.000 0.452 301 Q N -0.269 119.438 119.800 -0.156 0.000 2.119 301 Q HA -0.136 4.240 4.340 0.059 0.000 0.201 301 Q C 1.928 177.786 176.000 -0.236 0.000 0.972 301 Q CA 1.310 57.022 55.803 -0.152 0.000 0.847 301 Q CB -0.083 28.592 28.738 -0.105 0.000 0.903 301 Q HN 0.307 nan 8.270 nan 0.000 0.433 302 A N 0.232 122.828 122.820 -0.374 0.000 2.014 302 A HA -0.042 4.313 4.320 0.059 0.000 0.218 302 A C 1.876 179.121 177.584 -0.564 0.000 1.163 302 A CA 0.678 52.321 52.037 -0.656 0.000 0.652 302 A CB -0.263 17.897 19.000 -1.399 0.000 0.808 302 A HN 0.413 nan 8.150 nan 0.000 0.449 303 L N -0.886 120.097 121.223 -0.398 0.000 2.209 303 L HA 0.052 4.428 4.340 0.059 0.000 0.207 303 L C 0.929 177.635 176.870 -0.274 0.000 1.094 303 L CA 0.123 54.799 54.840 -0.274 0.000 0.790 303 L CB -0.268 41.660 42.059 -0.218 0.000 0.932 303 L HN 0.270 nan 8.230 nan 0.000 0.447 304 R N 0.796 121.151 120.500 -0.242 0.000 2.594 304 R HA 0.197 4.573 4.340 0.059 0.000 0.272 304 R C -2.235 173.970 176.300 -0.159 0.000 1.074 304 R CA -1.877 54.109 56.100 -0.189 0.000 1.105 304 R CB -0.212 30.040 30.300 -0.080 0.000 1.008 304 R HN -0.131 nan 8.270 nan 0.000 0.472 305 P HA -0.020 nan 4.420 nan 0.000 0.267 305 P C -0.265 176.994 177.300 -0.067 0.000 1.205 305 P CA 0.227 63.268 63.100 -0.098 0.000 0.765 305 P CB 0.671 32.324 31.700 -0.078 0.000 0.828 306 Q N 1.022 120.782 119.800 -0.066 0.000 2.159 306 Q HA 0.492 4.867 4.340 0.059 0.000 0.217 306 Q C 0.060 176.035 176.000 -0.041 0.000 0.818 306 Q CA -0.019 55.753 55.803 -0.053 0.000 1.008 306 Q CB 0.965 29.667 28.738 -0.060 0.000 1.148 306 Q HN 0.510 nan 8.270 nan 0.000 0.491 307 A N 0.155 122.949 122.820 -0.043 0.000 2.586 307 A HA 0.494 4.849 4.320 0.059 0.000 0.290 307 A C -1.598 175.957 177.584 -0.048 0.000 1.086 307 A CA -0.898 51.117 52.037 -0.036 0.000 0.665 307 A CB 0.653 19.636 19.000 -0.027 0.000 1.279 307 A HN 0.077 nan 8.150 nan 0.000 0.423 308 D N 0.306 120.681 120.400 -0.041 0.000 2.455 308 D HA 0.412 5.087 4.640 0.059 0.000 0.241 308 D C 1.259 177.522 176.300 -0.063 0.000 1.138 308 D CA 2.013 55.981 54.000 -0.052 0.000 0.877 308 D CB 0.599 41.379 40.800 -0.033 0.000 1.187 308 D HN 1.609 nan 8.370 nan 0.000 0.451 309 G N 1.319 110.054 108.800 -0.107 0.000 2.225 309 G HA2 -0.302 3.694 3.960 0.059 0.000 0.254 309 G HA3 -0.302 3.694 3.960 0.059 0.000 0.254 309 G C 0.259 175.046 174.900 -0.189 0.000 0.988 309 G CA -0.243 44.786 45.100 -0.118 0.000 0.625 309 G HN 0.536 nan 8.290 nan 0.000 0.527 310 Q N -0.423 119.268 119.800 -0.181 0.000 2.299 310 Q HA 0.618 4.994 4.340 0.059 0.000 0.246 310 Q C -0.609 175.218 176.000 -0.289 0.000 0.935 310 Q CA -0.221 55.498 55.803 -0.140 0.000 0.887 310 Q CB 0.852 29.547 28.738 -0.072 0.000 1.223 310 Q HN 0.435 nan 8.270 nan 0.000 0.439 311 Y N 0.450 120.723 120.300 -0.044 0.000 2.587 311 Y HA 0.368 4.953 4.550 0.059 0.000 0.337 311 Y C -2.017 173.740 175.900 -0.239 0.000 1.065 311 Y CA -2.547 55.502 58.100 -0.085 0.000 1.126 311 Y CB 0.983 39.438 38.460 -0.009 0.000 1.279 311 Y HN 0.520 nan 8.280 nan 0.000 0.489 312 P HA 0.069 nan 4.420 nan 0.000 0.269 312 P C -0.104 176.902 177.300 -0.489 0.000 1.215 312 P CA 0.012 62.732 63.100 -0.634 0.000 0.780 312 P CB 0.665 31.616 31.700 -1.248 0.000 0.898 313 Q N 0.724 120.346 119.800 -0.297 0.000 2.297 313 Q HA -0.114 4.262 4.340 0.059 0.000 0.204 313 Q C -0.130 175.866 176.000 -0.006 0.000 0.962 313 Q CA 0.675 56.417 55.803 -0.101 0.000 0.879 313 Q CB -0.274 28.477 28.738 0.022 0.000 0.947 313 Q HN 0.454 nan 8.270 nan 0.000 0.462 314 Y N -1.275 119.070 120.300 0.075 0.000 4.177 314 Y HA -0.223 4.363 4.550 0.060 0.000 0.227 314 Y C -0.086 175.831 175.900 0.029 0.000 1.154 314 Y CA 0.027 58.121 58.100 -0.011 0.000 1.887 314 Y CB -2.361 36.030 38.460 -0.115 0.000 1.594 314 Y HN 0.100 nan 8.280 nan 0.000 0.668 315 L N 0.465 121.838 121.223 0.249 0.000 2.418 315 L HA 0.302 4.677 4.340 0.059 0.000 0.265 315 L C 0.666 177.698 176.870 0.271 0.000 1.143 315 L CA -0.560 54.419 54.840 0.232 0.000 0.809 315 L CB 0.563 42.771 42.059 0.248 0.000 1.124 315 L HN 0.036 nan 8.230 nan 0.000 0.456 316 L N 3.902 125.274 121.223 0.247 0.000 2.261 316 L HA 0.336 4.712 4.340 0.059 0.000 0.289 316 L C -2.160 174.831 176.870 0.202 0.000 1.059 316 L CA -1.789 53.234 54.840 0.306 0.000 0.816 316 L CB 0.672 42.953 42.059 0.370 0.000 1.191 316 L HN 0.300 nan 8.230 nan 0.000 0.431 317 P HA 0.133 nan 4.420 nan 0.000 0.274 317 P C -0.153 177.193 177.300 0.076 0.000 1.256 317 P CA -0.300 62.757 63.100 -0.073 0.000 0.795 317 P CB 0.980 32.436 31.700 -0.405 0.000 1.038 318 A N 0.822 123.650 122.820 0.014 0.000 2.431 318 A HA 0.200 4.555 4.320 0.059 0.000 0.239 318 A C 0.465 178.008 177.584 -0.069 0.000 1.230 318 A CA 0.202 52.219 52.037 -0.034 0.000 0.928 318 A CB -0.103 18.833 19.000 -0.107 0.000 1.006 318 A HN 0.383 nan 8.150 nan 0.000 0.520 319 R N -0.438 120.051 120.500 -0.018 0.000 2.637 319 R HA 0.426 4.801 4.340 0.059 0.000 0.291 319 R C 0.050 176.404 176.300 0.090 0.000 0.963 319 R CA -0.876 55.209 56.100 -0.024 0.000 0.901 319 R CB 0.851 31.147 30.300 -0.007 0.000 1.160 319 R HN 0.310 nan 8.270 nan 0.000 0.457 320 H N 1.188 120.358 119.070 0.166 0.000 2.352 320 H HA -0.165 4.426 4.556 0.059 0.000 0.299 320 H C 1.655 177.094 175.328 0.185 0.000 1.097 320 H CA 1.720 57.893 56.048 0.208 0.000 1.311 320 H CB 0.344 30.169 29.762 0.105 0.000 1.377 320 H HN 0.514 nan 8.280 nan 0.000 0.504 321 Q N 0.991 120.923 119.800 0.219 0.000 2.248 321 Q HA -0.101 4.275 4.340 0.059 0.000 0.208 321 Q C 2.299 178.338 176.000 0.065 0.000 0.984 321 Q CA 1.097 56.972 55.803 0.120 0.000 0.875 321 Q CB -0.202 28.578 28.738 0.071 0.000 0.910 321 Q HN 0.246 nan 8.270 nan 0.000 0.433 322 V N -0.676 119.248 119.914 0.018 0.000 2.488 322 V HA -0.198 3.957 4.120 0.059 0.000 0.246 322 V C 1.508 177.508 176.094 -0.158 0.000 1.046 322 V CA 1.538 63.763 62.300 -0.125 0.000 1.053 322 V CB -0.713 30.964 31.823 -0.243 0.000 0.679 322 V HN 0.338 nan 8.190 nan 0.000 0.458 323 Y N 0.872 121.196 120.300 0.039 0.000 2.242 323 Y HA -0.167 4.418 4.550 0.059 0.000 0.291 323 Y C 2.563 178.512 175.900 0.083 0.000 1.137 323 Y CA 1.661 59.818 58.100 0.095 0.000 1.181 323 Y CB -0.316 38.250 38.460 0.176 0.000 0.989 323 Y HN 0.262 nan 8.280 nan 0.000 0.527 324 E N -0.198 120.137 120.200 0.225 0.000 2.072 324 E HA -0.154 4.232 4.350 0.059 0.000 0.191 324 E C 2.330 178.978 176.600 0.080 0.000 0.985 324 E CA 1.201 57.688 56.400 0.144 0.000 0.801 324 E CB -0.284 29.486 29.700 0.117 0.000 0.750 324 E HN 0.405 nan 8.360 nan 0.000 0.452 325 A N 0.018 122.860 122.820 0.036 0.000 2.014 325 A HA -0.048 4.308 4.320 0.059 0.000 0.218 325 A C 1.962 179.538 177.584 -0.014 0.000 1.163 325 A CA 0.780 52.817 52.037 -0.000 0.000 0.652 325 A CB -0.242 18.744 19.000 -0.024 0.000 0.808 325 A HN 0.179 nan 8.150 nan 0.000 0.449 326 L N -1.530 119.665 121.223 -0.046 0.000 2.375 326 L HA 0.044 4.419 4.340 0.059 0.000 0.215 326 L C 2.577 179.524 176.870 0.128 0.000 1.108 326 L CA 0.222 55.039 54.840 -0.038 0.000 0.830 326 L CB -0.341 41.455 42.059 -0.438 0.000 0.959 326 L HN 0.369 nan 8.230 nan 0.000 0.457 327 M N -0.210 119.483 119.600 0.154 0.000 2.088 327 M HA -0.323 4.193 4.480 0.059 0.000 0.256 327 M C 2.330 178.711 176.300 0.135 0.000 1.071 327 M CA 2.144 57.568 55.300 0.206 0.000 1.097 327 M CB -0.281 32.428 32.600 0.182 0.000 1.315 327 M HN 0.255 nan 8.290 nan 0.000 0.406 328 Q N 0.613 120.449 119.800 0.059 0.000 2.030 328 Q HA -0.207 4.168 4.340 0.059 0.000 0.204 328 Q C 1.453 177.418 176.000 -0.059 0.000 0.986 328 Q CA 2.222 58.029 55.803 0.008 0.000 0.843 328 Q CB -0.638 28.091 28.738 -0.014 0.000 0.904 328 Q HN 0.598 nan 8.270 nan 0.000 0.420 329 D N -1.394 118.901 120.400 -0.175 0.000 2.224 329 D HA -0.093 4.583 4.640 0.059 0.000 0.205 329 D C -0.378 175.511 176.300 -0.686 0.000 0.965 329 D CA 0.908 54.613 54.000 -0.491 0.000 0.852 329 D CB 0.136 40.490 40.800 -0.742 0.000 0.947 329 D HN 0.264 nan 8.370 nan 0.000 0.494 330 Y N -1.252 119.147 120.300 0.165 0.000 2.681 330 Y HA 0.320 4.905 4.550 0.059 0.000 0.347 330 Y C -2.052 174.040 175.900 0.321 0.000 1.029 330 Y CA -2.576 55.691 58.100 0.278 0.000 1.279 330 Y CB 1.628 40.316 38.460 0.380 0.000 1.096 330 Y HN -0.143 nan 8.280 nan 0.000 0.580 331 P HA -0.145 nan 4.420 nan 0.000 0.224 331 P C 1.387 178.860 177.300 0.288 0.000 1.142 331 P CA 1.483 64.737 63.100 0.255 0.000 0.778 331 P CB 0.288 32.085 31.700 0.163 0.000 0.764 332 I N -2.588 118.194 120.570 0.354 0.000 2.394 332 I HA -0.243 3.962 4.170 0.059 0.000 0.251 332 I C 1.711 178.002 176.117 0.290 0.000 1.136 332 I CA 1.280 62.747 61.300 0.279 0.000 1.425 332 I CB -0.479 37.592 38.000 0.118 0.000 1.079 332 I HN -0.036 nan 8.210 nan 0.000 0.425 333 Y N -0.230 120.303 120.300 0.388 0.000 2.574 333 Y HA -0.187 4.399 4.550 0.060 0.000 0.294 333 Y C 2.767 178.873 175.900 0.343 0.000 1.142 333 Y CA 1.130 59.468 58.100 0.396 0.000 1.314 333 Y CB -0.203 38.485 38.460 0.381 0.000 0.991 333 Y HN 0.095 nan 8.280 nan 0.000 0.555 334 S N -0.243 115.676 115.700 0.366 0.000 2.395 334 S HA -0.134 4.372 4.470 0.059 0.000 0.225 334 S C 1.768 176.474 174.600 0.176 0.000 1.027 334 S CA 1.230 59.576 58.200 0.243 0.000 0.965 334 S CB 0.017 63.322 63.200 0.175 0.000 0.812 334 S HN 0.505 nan 8.310 nan 0.000 0.482 335 E N 1.018 121.322 120.200 0.173 0.000 2.152 335 E HA 0.071 4.456 4.350 0.059 0.000 0.192 335 E C 1.931 178.649 176.600 0.196 0.000 0.983 335 E CA 0.787 57.258 56.400 0.118 0.000 0.818 335 E CB -0.144 29.555 29.700 -0.002 0.000 0.758 335 E HN 0.458 nan 8.360 nan 0.000 0.467 336 L N 0.272 121.659 121.223 0.273 0.000 2.156 336 L HA -0.050 4.326 4.340 0.059 0.000 0.208 336 L C 2.434 179.385 176.870 0.135 0.000 1.095 336 L CA 0.832 55.829 54.840 0.261 0.000 0.770 336 L CB -0.428 41.781 42.059 0.250 0.000 0.914 336 L HN 0.154 nan 8.230 nan 0.000 0.439 337 A N -0.298 122.557 122.820 0.058 0.000 1.930 337 A HA -0.258 4.097 4.320 0.059 0.000 0.217 337 A C 2.292 179.778 177.584 -0.163 0.000 1.175 337 A CA 1.659 53.499 52.037 -0.329 0.000 0.627 337 A CB -0.478 18.442 19.000 -0.133 0.000 0.815 337 A HN 0.469 nan 8.150 nan 0.000 0.443 338 Q N -0.380 119.407 119.800 -0.022 0.000 2.079 338 Q HA -0.116 4.259 4.340 0.059 0.000 0.200 338 Q C 1.920 177.924 176.000 0.006 0.000 0.974 338 Q CA 1.573 57.374 55.803 -0.005 0.000 0.840 338 Q CB -0.227 28.521 28.738 0.015 0.000 0.898 338 Q HN 0.710 nan 8.270 nan 0.000 0.430 339 I N -0.216 120.384 120.570 0.050 0.000 2.226 339 I HA -0.234 3.972 4.170 0.059 0.000 0.245 339 I C 2.116 178.294 176.117 0.102 0.000 1.100 339 I CA 0.680 62.041 61.300 0.103 0.000 1.374 339 I CB -0.053 38.053 38.000 0.177 0.000 1.057 339 I HN 0.106 nan 8.210 nan 0.000 0.413 340 V N 0.900 120.835 119.914 0.035 0.000 2.809 340 V HA -0.126 4.030 4.120 0.059 0.000 0.256 340 V C 1.488 177.525 176.094 -0.096 0.000 1.080 340 V CA 1.374 63.638 62.300 -0.059 0.000 1.102 340 V CB -0.596 31.181 31.823 -0.076 0.000 0.705 340 V HN 0.447 nan 8.190 nan 0.000 0.475 341 N N 0.071 118.726 118.700 -0.075 0.000 2.268 341 N HA 0.054 4.829 4.740 0.059 0.000 0.204 341 N C 0.170 175.653 175.510 -0.045 0.000 1.124 341 N CA 0.018 53.053 53.050 -0.026 0.000 0.838 341 N CB 0.242 38.736 38.487 0.012 0.000 0.994 341 N HN 0.414 nan 8.380 nan 0.000 0.489 342 K N 1.401 121.747 120.400 -0.089 0.000 2.412 342 K HA 0.072 4.427 4.320 0.059 0.000 0.281 342 K C -1.496 175.020 176.600 -0.139 0.000 1.027 342 K CA -1.163 55.069 56.287 -0.092 0.000 0.989 342 K CB 0.765 33.220 32.500 -0.075 0.000 0.935 342 K HN -0.066 nan 8.250 nan 0.000 0.475 343 P HA -0.185 nan 4.420 nan 0.000 0.216 343 P C 1.034 178.256 177.300 -0.129 0.000 1.150 343 P CA 1.331 64.379 63.100 -0.085 0.000 0.843 343 P CB 0.215 31.885 31.700 -0.051 0.000 0.787 344 S N -2.754 112.864 115.700 -0.138 0.000 2.603 344 S HA 0.028 4.533 4.470 0.059 0.000 0.220 344 S C 0.721 175.180 174.600 -0.235 0.000 0.967 344 S CA -0.361 57.750 58.200 -0.148 0.000 0.920 344 S CB -1.279 61.865 63.200 -0.093 0.000 0.773 344 S HN 0.178 nan 8.310 nan 0.000 0.529 345 N N 1.917 120.378 118.700 -0.399 0.000 2.395 345 N HA 0.180 4.956 4.740 0.059 0.000 0.246 345 N C -0.255 174.834 175.510 -0.701 0.000 1.246 345 N CA 0.091 52.744 53.050 -0.661 0.000 0.879 345 N CB 0.307 37.912 38.487 -1.470 0.000 1.098 345 N HN 0.148 nan 8.380 nan 0.000 0.444 346 R N 0.716 121.001 120.500 -0.357 0.000 2.707 346 R HA 0.377 4.753 4.340 0.059 0.000 0.272 346 R C -1.333 175.140 176.300 0.289 0.000 1.011 346 R CA -0.766 55.269 56.100 -0.108 0.000 0.893 346 R CB 1.385 31.421 30.300 -0.439 0.000 1.233 346 R HN 0.229 nan 8.270 nan 0.000 0.464 347 V N 2.731 122.845 119.914 0.334 0.000 2.546 347 V HA 0.218 4.373 4.120 0.059 0.000 0.284 347 V C -0.000 176.329 176.094 0.391 0.000 1.050 347 V CA -0.413 62.108 62.300 0.369 0.000 0.981 347 V CB 0.719 32.678 31.823 0.228 0.000 0.990 347 V HN 0.521 nan 8.190 nan 0.000 0.474 348 F N 7.068 127.101 119.950 0.139 0.000 2.438 348 F HA 0.441 5.004 4.527 0.060 0.000 0.360 348 F C 0.460 176.280 175.800 0.033 0.000 1.118 348 F CA -0.287 57.738 58.000 0.041 0.000 1.164 348 F CB -0.089 38.768 39.000 -0.238 0.000 1.131 348 F HN 0.367 nan 8.300 nan 0.000 0.527 349 R N 6.654 126.991 120.500 -0.272 0.000 2.711 349 R HA 0.646 5.022 4.340 0.059 0.000 0.284 349 R C -1.258 174.766 176.300 -0.460 0.000 0.968 349 R CA -0.979 54.925 56.100 -0.327 0.000 0.924 349 R CB 2.312 32.561 30.300 -0.085 0.000 1.162 349 R HN 0.680 nan 8.270 nan 0.000 0.465 350 L N 0.319 121.285 121.223 -0.428 0.000 2.354 350 L HA 0.506 4.882 4.340 0.059 0.000 0.264 350 L C 0.972 177.702 176.870 -0.233 0.000 1.008 350 L CA -1.136 53.477 54.840 -0.378 0.000 0.819 350 L CB 2.096 43.833 42.059 -0.536 0.000 1.339 350 L HN 0.670 nan 8.230 nan 0.000 0.420 351 G N 0.886 109.577 108.800 -0.182 0.000 2.732 351 G HA2 0.147 4.143 3.960 0.059 0.000 0.244 351 G HA3 0.147 4.143 3.960 0.059 0.000 0.244 351 G C -1.976 172.878 174.900 -0.076 0.000 1.226 351 G CA -0.685 44.350 45.100 -0.108 0.000 0.860 351 G HN 0.490 nan 8.290 nan 0.000 0.583 352 P HA -0.011 nan 4.420 nan 0.000 0.225 352 P C 0.992 178.310 177.300 0.030 0.000 1.148 352 P CA 0.864 64.000 63.100 0.060 0.000 0.779 352 P CB 0.338 32.081 31.700 0.071 0.000 0.780 353 E N -0.888 119.306 120.200 -0.009 0.000 2.394 353 E HA 0.052 4.438 4.350 0.059 0.000 0.191 353 E C 1.555 178.158 176.600 0.006 0.000 1.044 353 E CA -0.094 56.302 56.400 -0.006 0.000 0.939 353 E CB -0.373 29.351 29.700 0.041 0.000 1.089 353 E HN 0.111 nan 8.360 nan 0.000 0.456 354 V N 0.672 120.560 119.914 -0.043 0.000 2.231 354 V HA -0.375 3.780 4.120 0.059 0.000 0.250 354 V C 2.330 178.493 176.094 0.115 0.000 1.058 354 V CA 1.909 64.206 62.300 -0.005 0.000 1.022 354 V CB -0.752 31.038 31.823 -0.056 0.000 0.640 354 V HN 0.286 nan 8.190 nan 0.000 0.445 355 R N 0.240 120.776 120.500 0.061 0.000 2.096 355 R HA -0.175 4.201 4.340 0.059 0.000 0.240 355 R C 2.451 178.801 176.300 0.083 0.000 1.139 355 R CA 2.203 58.353 56.100 0.083 0.000 0.952 355 R CB -1.086 29.208 30.300 -0.010 0.000 0.854 355 R HN 0.626 nan 8.270 nan 0.000 0.436 356 T N -0.089 114.503 114.554 0.062 0.000 2.737 356 T HA -0.180 4.205 4.350 0.059 0.000 0.265 356 T C 1.301 176.053 174.700 0.086 0.000 1.038 356 T CA 1.203 63.337 62.100 0.058 0.000 1.144 356 T CB -0.356 68.542 68.868 0.049 0.000 0.866 356 T HN 0.465 nan 8.240 nan 0.000 0.434 357 W N 1.657 122.936 121.300 -0.035 0.000 2.342 357 W HA -0.051 4.645 4.660 0.060 0.000 0.297 357 W C 1.774 178.273 176.519 -0.032 0.000 1.213 357 W CA 0.912 58.233 57.345 -0.041 0.000 1.251 357 W CB -0.408 29.017 29.460 -0.059 0.000 1.136 357 W HN 0.162 nan 8.180 nan 0.000 0.526 358 L N 0.376 121.772 121.223 0.288 0.000 2.083 358 L HA -0.237 4.139 4.340 0.059 0.000 0.209 358 L C 2.493 179.364 176.870 0.001 0.000 1.083 358 L CA 1.539 56.493 54.840 0.190 0.000 0.752 358 L CB -0.803 41.399 42.059 0.239 0.000 0.899 358 L HN -0.064 nan 8.230 nan 0.000 0.433 359 K N -0.161 120.234 120.400 -0.008 0.000 2.026 359 K HA -0.171 4.185 4.320 0.059 0.000 0.208 359 K C 1.715 178.237 176.600 -0.130 0.000 1.048 359 K CA 1.529 57.787 56.287 -0.048 0.000 0.929 359 K CB -0.192 32.292 32.500 -0.027 0.000 0.713 359 K HN 0.266 nan 8.250 nan 0.000 0.439 360 D N 0.777 121.053 120.400 -0.207 0.000 2.117 360 D HA -0.124 4.552 4.640 0.059 0.000 0.197 360 D C 1.826 177.883 176.300 -0.404 0.000 0.987 360 D CA 1.260 55.081 54.000 -0.297 0.000 0.829 360 D CB -0.215 40.367 40.800 -0.364 0.000 0.961 360 D HN 0.198 nan 8.370 nan 0.000 0.460 361 A N 0.691 123.162 122.820 -0.581 0.000 1.972 361 A HA -0.185 4.170 4.320 0.059 0.000 0.219 361 A C 2.055 179.452 177.584 -0.311 0.000 1.169 361 A CA 1.410 53.086 52.037 -0.602 0.000 0.635 361 A CB -0.454 18.080 19.000 -0.777 0.000 0.810 361 A HN 0.135 nan 8.150 nan 0.000 0.446 362 K N -0.524 119.753 120.400 -0.204 0.000 2.283 362 K HA -0.098 4.258 4.320 0.059 0.000 0.202 362 K C 1.453 177.983 176.600 -0.116 0.000 1.048 362 K CA 1.100 57.316 56.287 -0.119 0.000 0.948 362 K CB 0.006 32.463 32.500 -0.071 0.000 0.742 362 K HN 0.474 nan 8.250 nan 0.000 0.458 363 Q N -0.530 119.185 119.800 -0.141 0.000 2.360 363 Q HA 0.008 4.383 4.340 0.059 0.000 0.202 363 Q C 1.243 177.169 176.000 -0.123 0.000 0.915 363 Q CA 0.399 56.133 55.803 -0.116 0.000 0.943 363 Q CB 1.260 29.930 28.738 -0.113 0.000 1.064 363 Q HN 0.148 nan 8.270 nan 0.000 0.511 364 V N -0.831 118.989 119.914 -0.158 0.000 3.368 364 V HA -0.026 4.130 4.120 0.059 0.000 0.255 364 V C 1.341 177.345 176.094 -0.148 0.000 1.466 364 V CA 0.225 62.432 62.300 -0.154 0.000 1.095 364 V CB 0.515 32.222 31.823 -0.193 0.000 0.899 364 V HN 0.085 nan 8.190 nan 0.000 0.440 365 L N 1.296 122.418 121.223 -0.168 0.000 2.027 365 L HA 0.072 4.448 4.340 0.059 0.000 0.206 365 L C -0.295 176.532 176.870 -0.073 0.000 1.074 365 L CA 2.518 57.275 54.840 -0.138 0.000 0.745 365 L CB -1.888 40.084 42.059 -0.144 0.000 0.898 365 L HN 0.263 nan 8.230 nan 0.000 0.433 366 P HA -0.168 nan 4.420 nan 0.000 0.215 366 P C 1.405 178.686 177.300 -0.031 0.000 1.153 366 P CA 1.308 64.387 63.100 -0.035 0.000 0.853 366 P CB 0.038 31.717 31.700 -0.035 0.000 0.788 367 E N -0.379 119.797 120.200 -0.041 0.000 2.077 367 E HA -0.156 4.229 4.350 0.059 0.000 0.193 367 E C 2.065 178.649 176.600 -0.026 0.000 0.989 367 E CA 1.306 57.686 56.400 -0.033 0.000 0.800 367 E CB -0.609 29.067 29.700 -0.040 0.000 0.746 367 E HN 0.174 nan 8.360 nan 0.000 0.452 368 A N 1.058 123.857 122.820 -0.035 0.000 2.015 368 A HA -0.080 4.276 4.320 0.059 0.000 0.219 368 A C 2.066 179.647 177.584 -0.004 0.000 1.163 368 A CA 0.834 52.858 52.037 -0.021 0.000 0.646 368 A CB -0.330 18.650 19.000 -0.034 0.000 0.806 368 A HN 0.125 nan 8.150 nan 0.000 0.448 369 L N -1.124 120.096 121.223 -0.005 0.000 2.591 369 L HA 0.291 4.667 4.340 0.059 0.000 0.228 369 L C 1.294 178.167 176.870 0.004 0.000 1.133 369 L CA 0.262 55.106 54.840 0.006 0.000 0.880 369 L CB -0.758 41.307 42.059 0.010 0.000 1.033 369 L HN 0.595 nan 8.230 nan 0.000 0.450 370 G N 0.000 108.800 108.800 -0.001 0.000 5.446 370 G HA2 0.000 3.996 3.960 0.059 0.000 0.244 370 G HA3 0.000 3.996 3.960 0.059 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