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 3c18_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXEQATRTIY SEYAAYPETQ GIIAVEKRQP RDSLTDQFDV LLLVITRDPS DATA SEQUENCE VEWTVKHYRL NTLRVSLHLV HEQVLSRWLI LNANRRAVHW VSEGTIIFER DATA SEQUENCE NDYLTDLKKQ LRNFPETERC LQXSLSFAKL LRRFQDGRNL FSRGNYYDAY DATA SEQUENCE THVHHALHHL ARLSVLEKGA HPEVVVWEQA RLDDPDVYKL YEQLLLSEET DATA SEQUENCE LEQRIHLALI GLEHLLQSKV LSGGKYLFEV XRERDRPWTX HELXEESRLT DATA SEQUENCE ELKVDLGSLV DFFIRKGLIR ISYQRTKGLG VELVTYEPVV 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 0 G C 0.000 174.925 174.900 0.042 0.000 0.946 0 G CA 0.000 45.122 45.100 0.036 0.000 0.502 3 Q N 1.010 120.886 119.800 0.126 0.000 2.119 3 Q HA 0.203 4.544 4.340 0.002 0.000 0.201 3 Q C 2.033 178.068 176.000 0.058 0.000 0.972 3 Q CA 2.470 58.322 55.803 0.081 0.000 0.847 3 Q CB -0.836 27.932 28.738 0.050 0.000 0.903 3 Q HN 0.366 nan 8.270 nan 0.000 0.433 4 A N 0.673 123.529 122.820 0.060 0.000 2.119 4 A HA 0.086 4.407 4.320 0.002 0.000 0.216 4 A C 2.205 179.811 177.584 0.036 0.000 1.152 4 A CA 1.962 54.020 52.037 0.035 0.000 0.708 4 A CB -0.128 18.890 19.000 0.029 0.000 0.805 4 A HN 0.852 nan 8.150 nan 0.000 0.460 5 T N -4.682 109.923 114.554 0.085 0.000 3.091 5 T HA 0.205 4.556 4.350 0.002 0.000 0.277 5 T C 1.425 176.150 174.700 0.041 0.000 0.996 5 T CA 0.200 62.357 62.100 0.094 0.000 0.897 5 T CB -0.117 68.853 68.868 0.171 0.000 1.109 5 T HN 0.371 nan 8.240 nan 0.000 0.534 6 R N 1.071 121.536 120.500 -0.059 0.000 2.117 6 R HA -0.112 4.229 4.340 0.002 0.000 0.243 6 R C 2.246 178.260 176.300 -0.478 0.000 1.143 6 R CA 1.856 57.684 56.100 -0.454 0.000 0.968 6 R CB -0.714 29.444 30.300 -0.237 0.000 0.863 6 R HN 0.345 nan 8.270 nan 0.000 0.444 7 T N -0.062 114.344 114.554 -0.247 0.000 3.007 7 T HA 0.028 4.379 4.350 0.002 0.000 0.270 7 T C 1.566 176.136 174.700 -0.216 0.000 1.107 7 T CA 0.870 62.847 62.100 -0.206 0.000 1.118 7 T CB 0.032 68.819 68.868 -0.135 0.000 0.889 7 T HN 0.219 nan 8.240 nan 0.000 0.506 8 I N -0.242 120.198 120.570 -0.216 0.000 2.556 8 I HA 0.039 4.210 4.170 0.002 0.000 0.251 8 I C 2.024 178.127 176.117 -0.023 0.000 1.105 8 I CA 0.704 61.875 61.300 -0.215 0.000 1.436 8 I CB -0.237 37.584 38.000 -0.298 0.000 1.139 8 I HN 0.345 nan 8.210 nan 0.000 0.438 9 Y N -0.063 120.235 120.300 -0.003 0.000 2.490 9 Y HA 0.191 4.742 4.550 0.001 0.000 0.285 9 Y C 2.308 178.258 175.900 0.083 0.000 1.117 9 Y CA 0.098 58.248 58.100 0.082 0.000 1.262 9 Y CB -1.030 37.431 38.460 0.000 0.000 1.043 9 Y HN -0.123 nan 8.280 nan 0.000 0.553 10 S N 0.860 116.291 115.700 -0.449 0.000 2.387 10 S HA -0.255 4.216 4.470 0.002 0.000 0.230 10 S C 2.253 176.768 174.600 -0.141 0.000 1.035 10 S CA 1.906 59.885 58.200 -0.369 0.000 1.014 10 S CB -0.511 62.443 63.200 -0.411 0.000 0.836 10 S HN 0.817 nan 8.310 nan 0.000 0.466 11 E N -0.078 120.043 120.200 -0.131 0.000 2.204 11 E HA -0.117 4.234 4.350 0.002 0.000 0.194 11 E C 1.555 178.031 176.600 -0.207 0.000 0.989 11 E CA 1.110 57.394 56.400 -0.194 0.000 0.824 11 E CB -0.947 28.585 29.700 -0.279 0.000 0.756 11 E HN 0.793 nan 8.360 nan 0.000 0.477 12 Y N 0.242 120.518 120.300 -0.040 0.000 2.243 12 Y HA 0.212 4.762 4.550 0.002 0.000 0.293 12 Y C 3.047 178.904 175.900 -0.071 0.000 1.124 12 Y CA 1.008 59.108 58.100 0.001 0.000 1.159 12 Y CB -0.251 38.234 38.460 0.043 0.000 1.008 12 Y HN 0.324 nan 8.280 nan 0.000 0.527 13 A N 0.039 122.799 122.820 -0.101 0.000 2.019 13 A HA -0.111 4.210 4.320 0.002 0.000 0.219 13 A C 2.329 179.667 177.584 -0.411 0.000 1.164 13 A CA 1.657 53.246 52.037 -0.747 0.000 0.644 13 A CB -1.022 17.379 19.000 -0.998 0.000 0.805 13 A HN 0.406 nan 8.150 nan 0.000 0.449 14 A N -1.703 121.025 122.820 -0.153 0.000 1.970 14 A HA 0.120 4.441 4.320 0.002 0.000 0.216 14 A C 1.022 178.628 177.584 0.037 0.000 1.170 14 A CA 0.406 52.411 52.037 -0.053 0.000 0.645 14 A CB -0.470 18.500 19.000 -0.050 0.000 0.816 14 A HN 0.535 nan 8.150 nan 0.000 0.447 15 Y N 1.326 121.582 120.300 -0.073 0.000 2.569 15 Y HA 0.276 4.827 4.550 0.002 0.000 0.332 15 Y C -1.927 173.982 175.900 0.016 0.000 1.120 15 Y CA -2.386 55.694 58.100 -0.035 0.000 1.416 15 Y CB 0.766 39.201 38.460 -0.041 0.000 1.210 15 Y HN 0.088 nan 8.280 nan 0.000 0.528 16 P HA -0.152 nan 4.420 nan 0.000 0.221 16 P C 0.702 177.827 177.300 -0.292 0.000 1.145 16 P CA 1.459 64.404 63.100 -0.258 0.000 0.795 16 P CB 0.411 31.958 31.700 -0.255 0.000 0.775 17 E N -1.385 118.465 120.200 -0.582 0.000 2.442 17 E HA 0.029 4.380 4.350 0.002 0.000 0.195 17 E C 0.323 176.878 176.600 -0.075 0.000 1.030 17 E CA 0.547 56.756 56.400 -0.317 0.000 0.869 17 E CB -0.661 28.848 29.700 -0.318 0.000 0.857 17 E HN 0.217 nan 8.360 nan 0.000 0.505 18 T N 2.809 117.395 114.554 0.053 0.000 2.834 18 T HA 0.058 4.409 4.350 0.002 0.000 0.298 18 T C 1.131 175.919 174.700 0.147 0.000 0.966 18 T CA 0.027 62.232 62.100 0.175 0.000 1.141 18 T CB 0.982 70.025 68.868 0.293 0.000 0.905 18 T HN -0.024 nan 8.240 nan 0.000 0.535 19 Q N 1.548 121.346 119.800 -0.003 0.000 2.396 19 Q HA 0.280 4.621 4.340 0.002 0.000 0.220 19 Q C 1.001 176.995 176.000 -0.010 0.000 0.900 19 Q CA 0.201 55.912 55.803 -0.153 0.000 0.925 19 Q CB 0.918 29.270 28.738 -0.642 0.000 1.065 19 Q HN 0.847 nan 8.270 nan 0.000 0.535 20 G N 0.304 109.175 108.800 0.120 0.000 2.616 20 G HA2 0.584 4.545 3.960 0.002 0.000 0.294 20 G HA3 0.584 4.545 3.960 0.002 0.000 0.294 20 G C -1.626 173.410 174.900 0.226 0.000 1.489 20 G CA -0.689 44.539 45.100 0.213 0.000 0.836 20 G HN 0.010 nan 8.290 nan 0.000 0.527 21 I N 1.708 122.397 120.570 0.198 0.000 2.512 21 I HA 0.428 4.599 4.170 0.002 0.000 0.287 21 I C -0.809 175.319 176.117 0.018 0.000 1.069 21 I CA -0.804 60.549 61.300 0.088 0.000 1.056 21 I CB 2.099 40.116 38.000 0.029 0.000 1.229 21 I HN 0.181 nan 8.210 nan 0.000 0.429 22 I N 4.506 125.077 120.570 0.001 0.000 2.530 22 I HA 0.651 4.822 4.170 0.002 0.000 0.297 22 I C -0.006 176.071 176.117 -0.067 0.000 1.011 22 I CA -0.452 60.840 61.300 -0.013 0.000 1.107 22 I CB 2.157 40.179 38.000 0.038 0.000 1.285 22 I HN 0.637 nan 8.210 nan 0.000 0.436 23 A N 6.543 129.328 122.820 -0.058 0.000 2.331 23 A HA 0.782 5.103 4.320 0.002 0.000 0.320 23 A C -1.046 176.513 177.584 -0.041 0.000 1.138 23 A CA -0.461 51.536 52.037 -0.065 0.000 0.790 23 A CB 1.428 20.399 19.000 -0.048 0.000 1.206 23 A HN 0.383 nan 8.150 nan 0.000 0.470 24 V N 2.275 122.147 119.914 -0.070 0.000 2.483 24 V HA 0.392 4.513 4.120 0.002 0.000 0.297 24 V C -0.044 176.045 176.094 -0.009 0.000 1.027 24 V CA -0.583 61.703 62.300 -0.022 0.000 0.855 24 V CB 1.478 33.266 31.823 -0.058 0.000 0.995 24 V HN 1.019 nan 8.190 nan 0.000 0.424 25 E N 3.920 124.135 120.200 0.026 0.000 2.277 25 E HA 0.397 4.748 4.350 0.002 0.000 0.274 25 E C 0.024 176.647 176.600 0.039 0.000 1.022 25 E CA -0.825 55.593 56.400 0.030 0.000 0.853 25 E CB 1.095 30.814 29.700 0.032 0.000 1.086 25 E HN 0.751 nan 8.360 nan 0.000 0.397 26 K N 3.030 123.453 120.400 0.039 0.000 2.469 26 K HA 0.030 4.352 4.320 0.002 0.000 0.274 26 K C 0.229 176.852 176.600 0.037 0.000 0.983 26 K CA 0.174 56.486 56.287 0.041 0.000 0.974 26 K CB 0.860 33.388 32.500 0.046 0.000 0.913 26 K HN 0.489 nan 8.250 nan 0.000 0.493 27 R N 0.754 121.275 120.500 0.035 0.000 2.308 27 R HA 0.005 4.346 4.340 0.002 0.000 0.202 27 R C -0.082 176.235 176.300 0.029 0.000 0.898 27 R CA 0.249 56.370 56.100 0.035 0.000 1.046 27 R CB 0.297 30.620 30.300 0.039 0.000 1.026 27 R HN 0.885 nan 8.270 nan 0.000 0.512 28 Q N -1.269 118.548 119.800 0.027 0.000 2.756 28 Q HA 0.409 4.750 4.340 0.002 0.000 0.295 28 Q C -3.126 172.890 176.000 0.027 0.000 0.903 28 Q CA -2.206 53.612 55.803 0.024 0.000 0.768 28 Q CB 1.240 29.991 28.738 0.022 0.000 1.472 28 Q HN -0.264 nan 8.270 nan 0.000 0.416 29 P HA 0.115 nan 4.420 nan 0.000 0.271 29 P C -0.944 176.375 177.300 0.032 0.000 1.218 29 P CA -0.018 63.099 63.100 0.028 0.000 0.780 29 P CB 0.387 32.100 31.700 0.022 0.000 0.901 30 R N -0.460 120.066 120.500 0.043 0.000 3.264 30 R HA -0.202 4.140 4.340 0.002 0.000 0.251 30 R C -0.198 176.125 176.300 0.038 0.000 0.971 30 R CA 0.291 56.419 56.100 0.047 0.000 0.658 30 R CB -1.874 28.448 30.300 0.037 0.000 1.095 30 R HN 0.543 nan 8.270 nan 0.000 0.443 31 D N 0.481 120.906 120.400 0.042 0.000 2.343 31 D HA 0.084 4.726 4.640 0.002 0.000 0.255 31 D C 1.219 177.537 176.300 0.031 0.000 1.187 31 D CA 0.367 54.386 54.000 0.030 0.000 0.875 31 D CB 0.973 41.792 40.800 0.032 0.000 1.136 31 D HN 0.281 nan 8.370 nan 0.000 0.469 32 S N 3.412 119.120 115.700 0.015 0.000 2.447 32 S HA -0.208 4.263 4.470 0.002 0.000 0.233 32 S C 1.933 176.552 174.600 0.031 0.000 1.006 32 S CA 0.185 58.394 58.200 0.014 0.000 0.957 32 S CB -0.203 62.992 63.200 -0.009 0.000 0.773 32 S HN 0.517 nan 8.310 nan 0.000 0.507 33 L N 2.907 124.140 121.223 0.018 0.000 2.191 33 L HA 0.017 4.358 4.340 0.002 0.000 0.212 33 L C 1.872 178.869 176.870 0.211 0.000 1.103 33 L CA 1.986 56.860 54.840 0.057 0.000 0.769 33 L CB -0.679 41.347 42.059 -0.054 0.000 0.908 33 L HN 0.656 nan 8.230 nan 0.000 0.438 34 T N -5.727 108.894 114.554 0.113 0.000 3.296 34 T HA 0.279 4.630 4.350 0.002 0.000 0.285 34 T C 0.203 174.939 174.700 0.060 0.000 1.014 34 T CA 0.031 62.180 62.100 0.081 0.000 0.920 34 T CB -0.132 68.774 68.868 0.063 0.000 1.143 34 T HN 0.218 nan 8.240 nan 0.000 0.522 35 D N 1.428 121.862 120.400 0.056 0.000 2.945 35 D HA -0.182 4.459 4.640 0.002 0.000 0.225 35 D C 0.530 176.751 176.300 -0.131 0.000 1.158 35 D CA 1.375 55.353 54.000 -0.038 0.000 0.805 35 D CB -1.456 39.281 40.800 -0.105 0.000 1.098 35 D HN 0.662 nan 8.370 nan 0.000 0.426 36 Q N -3.200 116.608 119.800 0.015 0.000 2.460 36 Q HA -0.206 4.135 4.340 0.002 0.000 0.248 36 Q C -0.107 176.076 176.000 0.306 0.000 0.847 36 Q CA 1.181 57.040 55.803 0.094 0.000 1.214 36 Q CB -1.168 27.605 28.738 0.059 0.000 1.523 36 Q HN 0.483 nan 8.270 nan 0.000 0.602 37 F N -0.697 119.231 119.950 -0.036 0.000 2.535 37 F HA 0.376 4.904 4.527 0.002 0.000 0.367 37 F C 1.590 177.376 175.800 -0.023 0.000 1.096 37 F CA -1.200 56.769 58.000 -0.051 0.000 1.088 37 F CB 0.533 39.481 39.000 -0.088 0.000 1.387 37 F HN -0.201 nan 8.300 nan 0.000 0.494 38 D N -0.480 119.999 120.400 0.130 0.000 2.262 38 D HA 0.114 4.755 4.640 0.002 0.000 0.212 38 D C -0.269 176.065 176.300 0.057 0.000 0.964 38 D CA 1.222 55.252 54.000 0.051 0.000 0.875 38 D CB 0.728 41.521 40.800 -0.011 0.000 0.996 38 D HN -0.024 nan 8.370 nan 0.000 0.497 39 V N 1.315 121.275 119.914 0.077 0.000 2.808 39 V HA 0.329 4.450 4.120 0.002 0.000 0.308 39 V C -0.841 175.286 176.094 0.056 0.000 1.099 39 V CA -0.872 61.457 62.300 0.048 0.000 0.920 39 V CB 3.051 34.895 31.823 0.036 0.000 1.014 39 V HN -0.048 nan 8.190 nan 0.000 0.425 40 L N 5.235 126.436 121.223 -0.037 0.000 2.313 40 L HA 0.679 5.020 4.340 0.002 0.000 0.283 40 L C -1.144 175.609 176.870 -0.196 0.000 1.013 40 L CA -0.312 54.447 54.840 -0.136 0.000 0.816 40 L CB 1.251 43.101 42.059 -0.348 0.000 1.236 40 L HN 0.568 nan 8.230 nan 0.000 0.419 41 L N 5.629 126.779 121.223 -0.122 0.000 2.307 41 L HA 0.473 4.814 4.340 0.002 0.000 0.284 41 L C -0.885 175.894 176.870 -0.151 0.000 1.023 41 L CA -0.692 54.077 54.840 -0.119 0.000 0.810 41 L CB 1.868 43.901 42.059 -0.043 0.000 1.231 41 L HN 0.502 nan 8.230 nan 0.000 0.423 42 L N 5.021 126.153 121.223 -0.151 0.000 2.316 42 L HA 0.522 4.863 4.340 0.002 0.000 0.280 42 L C -0.833 176.052 176.870 0.025 0.000 1.006 42 L CA -0.235 54.572 54.840 -0.054 0.000 0.836 42 L CB 1.608 43.643 42.059 -0.041 0.000 1.221 42 L HN 0.243 nan 8.230 nan 0.000 0.418 43 V N 6.738 126.675 119.914 0.038 0.000 2.347 43 V HA 0.433 4.554 4.120 0.002 0.000 0.280 43 V C -0.035 176.119 176.094 0.099 0.000 1.021 43 V CA -0.376 61.944 62.300 0.033 0.000 0.847 43 V CB 1.241 32.995 31.823 -0.114 0.000 0.990 43 V HN 0.572 nan 8.190 nan 0.000 0.444 44 I N 4.455 125.087 120.570 0.103 0.000 2.336 44 I HA 0.607 4.779 4.170 0.002 0.000 0.292 44 I C 0.352 176.443 176.117 -0.043 0.000 0.991 44 I CA 0.447 61.771 61.300 0.039 0.000 1.227 44 I CB 1.805 39.826 38.000 0.035 0.000 1.366 44 I HN 0.644 nan 8.210 nan 0.000 0.466 45 T N 4.789 119.290 114.554 -0.089 0.000 2.900 45 T HA 0.482 4.833 4.350 0.002 0.000 0.303 45 T C 0.403 174.895 174.700 -0.347 0.000 1.142 45 T CA -0.625 61.419 62.100 -0.092 0.000 1.007 45 T CB 1.177 70.096 68.868 0.085 0.000 1.156 45 T HN 0.639 nan 8.240 nan 0.000 0.490 46 R N 1.197 121.531 120.500 -0.277 0.000 2.468 46 R HA 0.173 4.514 4.340 0.002 0.000 0.280 46 R C -0.137 176.136 176.300 -0.045 0.000 0.963 46 R CA -0.457 55.413 56.100 -0.383 0.000 1.083 46 R CB 0.220 30.402 30.300 -0.196 0.000 1.200 46 R HN 0.540 nan 8.270 nan 0.000 0.541 47 D N 2.708 123.170 120.400 0.103 0.000 2.570 47 D HA -0.048 4.593 4.640 0.002 0.000 0.243 47 D C -1.294 175.163 176.300 0.261 0.000 1.171 47 D CA -1.293 52.863 54.000 0.259 0.000 0.879 47 D CB 1.153 42.109 40.800 0.259 0.000 1.143 47 D HN 0.059 nan 8.370 nan 0.000 0.511 48 P HA -0.103 nan 4.420 nan 0.000 0.230 48 P C 0.872 178.247 177.300 0.125 0.000 1.158 48 P CA 0.571 63.782 63.100 0.185 0.000 0.769 48 P CB 0.091 31.865 31.700 0.123 0.000 0.807 49 S N -1.839 113.932 115.700 0.119 0.000 2.558 49 S HA 0.099 4.570 4.470 0.002 0.000 0.217 49 S C 0.763 175.409 174.600 0.077 0.000 0.975 49 S CA -0.220 58.023 58.200 0.071 0.000 0.912 49 S CB -0.627 62.599 63.200 0.043 0.000 0.776 49 S HN -0.119 nan 8.310 nan 0.000 0.526 50 V N 1.754 121.750 119.914 0.136 0.000 2.427 50 V HA 0.483 4.604 4.120 0.002 0.000 0.286 50 V C 0.776 176.969 176.094 0.164 0.000 1.034 50 V CA -0.411 61.975 62.300 0.144 0.000 0.893 50 V CB 1.569 33.490 31.823 0.164 0.000 0.982 50 V HN 0.285 nan 8.190 nan 0.000 0.452 51 E N 3.262 123.541 120.200 0.131 0.000 2.184 51 E HA 0.254 4.605 4.350 0.002 0.000 0.194 51 E C -0.729 176.028 176.600 0.262 0.000 0.978 51 E CA 0.041 56.526 56.400 0.143 0.000 0.998 51 E CB 0.673 30.449 29.700 0.126 0.000 1.240 51 E HN 0.623 nan 8.360 nan 0.000 0.492 52 W N 0.344 121.687 121.300 0.073 0.000 3.439 52 W HA 0.588 5.249 4.660 0.002 0.000 0.323 52 W C -1.283 175.291 176.519 0.093 0.000 1.174 52 W CA -0.417 57.000 57.345 0.121 0.000 1.224 52 W CB 1.298 30.900 29.460 0.237 0.000 1.348 52 W HN 0.033 nan 8.180 nan 0.000 0.498 53 T N 3.659 117.826 114.554 -0.645 0.000 2.816 53 T HA 0.787 5.139 4.350 0.002 0.000 0.299 53 T C -2.017 172.215 174.700 -0.781 0.000 1.230 53 T CA -0.457 61.165 62.100 -0.797 0.000 1.007 53 T CB 1.322 69.972 68.868 -0.365 0.000 1.289 53 T HN 0.431 nan 8.240 nan 0.000 0.508 54 V N 2.470 121.976 119.914 -0.680 0.000 2.841 54 V HA 0.662 4.783 4.120 0.002 0.000 0.310 54 V C -0.916 174.921 176.094 -0.429 0.000 1.090 54 V CA -0.921 61.032 62.300 -0.579 0.000 0.930 54 V CB 2.196 33.598 31.823 -0.701 0.000 1.014 54 V HN 0.845 nan 8.190 nan 0.000 0.425 55 K N 2.098 122.312 120.400 -0.311 0.000 2.422 55 K HA 0.674 4.995 4.320 0.002 0.000 0.251 55 K C -1.377 175.076 176.600 -0.245 0.000 0.933 55 K CA -0.812 55.275 56.287 -0.332 0.000 0.798 55 K CB 2.574 34.948 32.500 -0.210 0.000 1.238 55 K HN 0.812 nan 8.250 nan 0.000 0.428 56 H N 1.346 120.170 119.070 -0.410 0.000 2.547 56 H HA 0.355 4.912 4.556 0.002 0.000 0.342 56 H C -1.272 173.852 175.328 -0.341 0.000 1.048 56 H CA -0.835 55.126 56.048 -0.145 0.000 1.204 56 H CB 1.219 31.041 29.762 0.100 0.000 1.493 56 H HN 0.433 nan 8.280 nan 0.000 0.511 57 Y N 0.891 121.356 120.300 0.275 0.000 2.576 57 Y HA 0.416 4.968 4.550 0.002 0.000 0.346 57 Y C -0.116 175.774 175.900 -0.017 0.000 1.018 57 Y CA -1.052 57.113 58.100 0.108 0.000 1.050 57 Y CB 1.925 40.437 38.460 0.086 0.000 1.280 57 Y HN 0.406 nan 8.280 nan 0.000 0.474 58 R N 2.030 122.610 120.500 0.134 0.000 2.513 58 R HA 0.647 4.988 4.340 0.002 0.000 0.301 58 R C -2.180 174.139 176.300 0.031 0.000 0.968 58 R CA -0.890 55.211 56.100 0.002 0.000 0.872 58 R CB 1.130 31.392 30.300 -0.063 0.000 1.177 58 R HN 0.635 nan 8.270 nan 0.000 0.444 59 L N 6.163 127.387 121.223 0.001 0.000 2.353 59 L HA 0.434 4.776 4.340 0.002 0.000 0.270 59 L C -0.296 176.561 176.870 -0.021 0.000 1.003 59 L CA 0.132 54.967 54.840 -0.009 0.000 0.862 59 L CB 0.659 42.705 42.059 -0.022 0.000 1.221 59 L HN 0.905 nan 8.230 nan 0.000 0.430 60 N N 2.051 120.740 118.700 -0.019 0.000 2.639 60 N HA -0.306 4.436 4.740 0.002 0.000 0.188 60 N C 1.002 176.495 175.510 -0.029 0.000 0.541 60 N CA 2.193 55.231 53.050 -0.021 0.000 1.646 60 N CB -1.091 37.385 38.487 -0.019 0.000 1.456 60 N HN 0.636 nan 8.380 nan 0.000 0.391 61 T N 0.150 114.684 114.554 -0.033 0.000 2.985 61 T HA 0.347 4.698 4.350 0.002 0.000 0.254 61 T C 0.078 174.739 174.700 -0.065 0.000 1.021 61 T CA -0.076 61.998 62.100 -0.044 0.000 0.957 61 T CB 0.000 68.849 68.868 -0.032 0.000 1.047 61 T HN 0.224 nan 8.240 nan 0.000 0.511 62 L N 3.473 124.661 121.223 -0.058 0.000 2.278 62 L HA 0.515 4.856 4.340 0.002 0.000 0.287 62 L C -0.222 176.582 176.870 -0.110 0.000 1.072 62 L CA -0.277 54.523 54.840 -0.068 0.000 0.819 62 L CB 0.554 42.594 42.059 -0.031 0.000 1.176 62 L HN 0.032 nan 8.230 nan 0.000 0.435 63 R N 4.031 124.404 120.500 -0.211 0.000 2.254 63 R HA 0.595 4.936 4.340 0.002 0.000 0.318 63 R C -1.174 174.985 176.300 -0.234 0.000 1.031 63 R CA -0.559 55.273 56.100 -0.448 0.000 0.905 63 R CB 1.236 30.945 30.300 -0.985 0.000 1.050 63 R HN 0.428 nan 8.270 nan 0.000 0.456 64 V N 1.932 121.839 119.914 -0.013 0.000 2.483 64 V HA 0.236 4.357 4.120 0.002 0.000 0.297 64 V C -0.234 176.165 176.094 0.508 0.000 1.027 64 V CA -0.717 61.734 62.300 0.252 0.000 0.855 64 V CB 1.839 33.788 31.823 0.210 0.000 0.995 64 V HN 0.732 nan 8.190 nan 0.000 0.424 65 S N 4.839 120.823 115.700 0.473 0.000 2.457 65 S HA 0.693 5.164 4.470 0.002 0.000 0.289 65 S C -0.752 174.020 174.600 0.286 0.000 1.163 65 S CA -0.429 57.997 58.200 0.377 0.000 1.078 65 S CB 0.691 64.002 63.200 0.185 0.000 0.987 65 S HN 0.660 nan 8.310 nan 0.000 0.482 66 L N 6.623 128.008 121.223 0.269 0.000 2.298 66 L HA 0.506 4.847 4.340 0.002 0.000 0.284 66 L C -0.617 176.300 176.870 0.079 0.000 1.013 66 L CA -0.518 54.415 54.840 0.156 0.000 0.824 66 L CB 0.704 42.867 42.059 0.172 0.000 1.221 66 L HN 0.740 nan 8.230 nan 0.000 0.418 67 H N 5.834 124.904 119.070 -0.000 0.000 2.594 67 H HA 0.251 4.808 4.556 0.002 0.000 0.304 67 H C -0.916 174.482 175.328 0.116 0.000 1.068 67 H CA -0.672 55.454 56.048 0.129 0.000 1.308 67 H CB 2.090 32.014 29.762 0.270 0.000 1.409 67 H HN 0.346 nan 8.280 nan 0.000 0.460 68 L N 5.548 126.858 121.223 0.145 0.000 2.276 68 L HA 0.314 4.655 4.340 0.002 0.000 0.286 68 L C -0.924 176.098 176.870 0.253 0.000 1.024 68 L CA -0.422 54.492 54.840 0.124 0.000 0.826 68 L CB 1.150 43.233 42.059 0.040 0.000 1.211 68 L HN 0.362 nan 8.230 nan 0.000 0.422 69 V N 5.162 125.242 119.914 0.276 0.000 2.709 69 V HA 0.427 4.549 4.120 0.002 0.000 0.308 69 V C -0.691 175.488 176.094 0.143 0.000 1.062 69 V CA -0.653 61.817 62.300 0.283 0.000 0.901 69 V CB 1.734 33.737 31.823 0.301 0.000 1.003 69 V HN 0.823 nan 8.190 nan 0.000 0.425 70 H N 3.593 122.683 119.070 0.033 0.000 2.732 70 H HA 0.172 4.729 4.556 0.002 0.000 0.351 70 H C 1.068 176.362 175.328 -0.057 0.000 1.090 70 H CA 1.199 57.243 56.048 -0.007 0.000 1.431 70 H CB 1.504 31.259 29.762 -0.012 0.000 1.447 70 H HN 0.962 nan 8.280 nan 0.000 0.582 71 E N 2.844 122.934 120.200 -0.183 0.000 2.219 71 E HA -0.225 4.126 4.350 0.002 0.000 0.198 71 E C 1.120 177.788 176.600 0.114 0.000 0.998 71 E CA 1.323 57.693 56.400 -0.051 0.000 0.818 71 E CB 0.296 29.876 29.700 -0.200 0.000 0.741 71 E HN 0.724 nan 8.360 nan 0.000 0.477 72 Q N -0.648 119.342 119.800 0.318 0.000 2.302 72 Q HA -0.020 4.322 4.340 0.002 0.000 0.202 72 Q C 2.194 178.168 176.000 -0.043 0.000 0.936 72 Q CA 0.660 56.539 55.803 0.126 0.000 0.886 72 Q CB 0.567 29.351 28.738 0.077 0.000 0.986 72 Q HN 0.195 nan 8.270 nan 0.000 0.487 73 V N 0.961 120.808 119.914 -0.111 0.000 2.379 73 V HA -0.204 3.917 4.120 0.002 0.000 0.245 73 V C 2.055 177.692 176.094 -0.761 0.000 1.044 73 V CA 1.159 63.201 62.300 -0.429 0.000 1.036 73 V CB -0.316 31.246 31.823 -0.436 0.000 0.664 73 V HN 0.284 nan 8.190 nan 0.000 0.453 74 L N 0.208 121.143 121.223 -0.479 0.000 2.056 74 L HA -0.103 4.238 4.340 0.002 0.000 0.207 74 L C 2.646 179.492 176.870 -0.040 0.000 1.078 74 L CA 2.368 57.049 54.840 -0.265 0.000 0.749 74 L CB -0.835 41.241 42.059 0.027 0.000 0.901 74 L HN 0.345 nan 8.230 nan 0.000 0.433 75 S N -0.480 115.212 115.700 -0.013 0.000 2.353 75 S HA -0.298 4.173 4.470 0.002 0.000 0.222 75 S C 2.350 176.975 174.600 0.041 0.000 1.035 75 S CA 1.679 59.909 58.200 0.049 0.000 1.025 75 S CB -0.431 62.808 63.200 0.065 0.000 0.902 75 S HN 0.567 nan 8.310 nan 0.000 0.440 76 R N -0.849 119.644 120.500 -0.012 0.000 2.091 76 R HA -0.120 4.221 4.340 0.002 0.000 0.238 76 R C 2.119 178.494 176.300 0.125 0.000 1.136 76 R CA 1.932 58.044 56.100 0.020 0.000 0.959 76 R CB -0.430 29.849 30.300 -0.035 0.000 0.856 76 R HN 0.524 nan 8.270 nan 0.000 0.437 77 W N 0.784 122.078 121.300 -0.010 0.000 2.363 77 W HA -0.120 4.541 4.660 0.002 0.000 0.296 77 W C 1.927 178.410 176.519 -0.060 0.000 1.212 77 W CA 0.765 58.079 57.345 -0.051 0.000 1.260 77 W CB -0.717 28.696 29.460 -0.078 0.000 1.131 77 W HN 0.186 nan 8.180 nan 0.000 0.530 78 L N -0.848 120.496 121.223 0.202 0.000 2.179 78 L HA -0.123 4.218 4.340 0.002 0.000 0.208 78 L C 2.257 179.163 176.870 0.061 0.000 1.096 78 L CA 0.780 55.667 54.840 0.078 0.000 0.779 78 L CB -0.741 41.354 42.059 0.059 0.000 0.922 78 L HN -0.156 nan 8.230 nan 0.000 0.443 79 I N -0.134 120.489 120.570 0.088 0.000 2.315 79 I HA -0.267 3.904 4.170 0.002 0.000 0.248 79 I C 1.983 178.158 176.117 0.095 0.000 1.117 79 I CA 1.377 62.733 61.300 0.094 0.000 1.404 79 I CB 0.053 38.100 38.000 0.078 0.000 1.071 79 I HN 0.245 nan 8.210 nan 0.000 0.419 80 L N -0.333 120.939 121.223 0.081 0.000 2.585 80 L HA 0.129 4.471 4.340 0.002 0.000 0.226 80 L C 0.516 177.412 176.870 0.044 0.000 1.113 80 L CA -0.014 54.861 54.840 0.058 0.000 0.876 80 L CB -0.309 41.783 42.059 0.055 0.000 1.072 80 L HN 0.311 nan 8.230 nan 0.000 0.468 81 N N 0.648 119.366 118.700 0.029 0.000 2.740 81 N HA -0.233 4.508 4.740 0.002 0.000 0.248 81 N C 0.538 176.005 175.510 -0.072 0.000 1.062 81 N CA 0.700 53.727 53.050 -0.038 0.000 0.704 81 N CB -0.542 37.953 38.487 0.014 0.000 0.968 81 N HN 0.411 nan 8.380 nan 0.000 0.547 82 A N -0.521 122.258 122.820 -0.068 0.000 2.308 82 A HA 0.248 4.569 4.320 0.002 0.000 0.217 82 A C 0.785 178.164 177.584 -0.342 0.000 1.216 82 A CA 0.358 52.312 52.037 -0.139 0.000 0.864 82 A CB 0.237 19.215 19.000 -0.038 0.000 0.902 82 A HN 0.421 nan 8.150 nan 0.000 0.499 83 N N -0.101 118.375 118.700 -0.373 0.000 2.732 83 N HA 0.156 4.897 4.740 0.002 0.000 0.247 83 N C 0.344 175.588 175.510 -0.444 0.000 1.305 83 N CA -0.371 52.338 53.050 -0.568 0.000 0.762 83 N CB 0.613 38.503 38.487 -0.994 0.000 1.361 83 N HN -0.013 nan 8.380 nan 0.000 0.545 84 R N 1.186 121.459 120.500 -0.379 0.000 2.096 84 R HA 0.059 4.400 4.340 0.002 0.000 0.235 84 R C 1.606 177.676 176.300 -0.383 0.000 1.127 84 R CA 0.824 56.735 56.100 -0.316 0.000 0.968 84 R CB -0.102 30.058 30.300 -0.235 0.000 0.861 84 R HN 0.527 nan 8.270 nan 0.000 0.440 85 R N 0.116 120.283 120.500 -0.555 0.000 2.081 85 R HA -0.043 4.298 4.340 0.002 0.000 0.235 85 R C 2.156 177.771 176.300 -1.141 0.000 1.131 85 R CA 1.472 57.056 56.100 -0.860 0.000 0.960 85 R CB -0.311 29.317 30.300 -1.119 0.000 0.856 85 R HN 0.199 nan 8.270 nan 0.000 0.436 86 A N 0.461 122.720 122.820 -0.935 0.000 1.933 86 A HA -0.108 4.213 4.320 0.002 0.000 0.218 86 A C 2.316 179.801 177.584 -0.164 0.000 1.175 86 A CA 1.274 53.016 52.037 -0.492 0.000 0.628 86 A CB -0.456 18.463 19.000 -0.136 0.000 0.814 86 A HN 0.130 nan 8.150 nan 0.000 0.444 87 V N -0.605 119.183 119.914 -0.209 0.000 2.343 87 V HA -0.317 3.804 4.120 0.002 0.000 0.247 87 V C 2.422 178.469 176.094 -0.078 0.000 1.051 87 V CA 2.495 64.710 62.300 -0.143 0.000 1.036 87 V CB -0.989 30.697 31.823 -0.228 0.000 0.654 87 V HN 0.859 nan 8.190 nan 0.000 0.451 88 H N -1.651 117.296 119.070 -0.205 0.000 2.353 88 H HA -0.210 4.347 4.556 0.002 0.000 0.300 88 H C 2.133 177.493 175.328 0.054 0.000 1.090 88 H CA 2.161 58.141 56.048 -0.113 0.000 1.327 88 H CB -0.003 29.657 29.762 -0.169 0.000 1.383 88 H HN 0.426 nan 8.280 nan 0.000 0.508 89 W N 0.195 121.589 121.300 0.158 0.000 2.355 89 W HA -0.139 4.522 4.660 0.002 0.000 0.309 89 W C 2.408 178.963 176.519 0.061 0.000 1.206 89 W CA 0.949 58.354 57.345 0.100 0.000 1.284 89 W CB -1.102 28.382 29.460 0.041 0.000 1.145 89 W HN 0.133 nan 8.180 nan 0.000 0.502 90 V N 0.712 120.791 119.914 0.276 0.000 2.548 90 V HA -0.241 3.881 4.120 0.002 0.000 0.249 90 V C 2.513 178.645 176.094 0.064 0.000 1.055 90 V CA 2.250 64.638 62.300 0.146 0.000 1.065 90 V CB -1.045 30.834 31.823 0.092 0.000 0.681 90 V HN 0.268 nan 8.190 nan 0.000 0.462 91 S N -0.277 115.440 115.700 0.029 0.000 2.388 91 S HA -0.065 4.406 4.470 0.002 0.000 0.223 91 S C 1.706 176.285 174.600 -0.036 0.000 1.034 91 S CA 0.706 58.882 58.200 -0.039 0.000 0.963 91 S CB -0.144 62.993 63.200 -0.105 0.000 0.827 91 S HN 0.550 nan 8.310 nan 0.000 0.481 92 E N 1.590 121.780 120.200 -0.017 0.000 2.447 92 E HA 0.274 4.625 4.350 0.002 0.000 0.195 92 E C 1.105 177.751 176.600 0.077 0.000 1.028 92 E CA 0.347 56.749 56.400 0.003 0.000 0.876 92 E CB -0.359 29.324 29.700 -0.028 0.000 0.885 92 E HN 0.597 nan 8.360 nan 0.000 0.500 93 G N 1.032 109.900 108.800 0.112 0.000 2.544 93 G HA2 0.178 4.139 3.960 0.002 0.000 0.242 93 G HA3 0.178 4.139 3.960 0.002 0.000 0.242 93 G C -0.133 174.793 174.900 0.045 0.000 1.247 93 G CA -0.169 44.987 45.100 0.094 0.000 0.840 93 G HN -0.106 nan 8.290 nan 0.000 0.578 94 T N 1.794 116.363 114.554 0.026 0.000 2.771 94 T HA 0.273 4.624 4.350 0.002 0.000 0.291 94 T C 0.696 175.392 174.700 -0.007 0.000 0.954 94 T CA -0.002 62.102 62.100 0.007 0.000 1.045 94 T CB 0.826 69.696 68.868 0.003 0.000 0.917 94 T HN 0.289 nan 8.240 nan 0.000 0.484 95 I N 4.707 125.273 120.570 -0.008 0.000 2.421 95 I HA 0.050 4.221 4.170 0.002 0.000 0.291 95 I C 0.944 177.043 176.117 -0.029 0.000 1.089 95 I CA -0.243 61.049 61.300 -0.013 0.000 1.354 95 I CB 0.525 38.515 38.000 -0.016 0.000 1.413 95 I HN 0.605 nan 8.210 nan 0.000 0.513 96 I N 6.761 127.296 120.570 -0.058 0.000 2.867 96 I HA 0.124 4.295 4.170 0.002 0.000 0.265 96 I C 0.245 176.353 176.117 -0.015 0.000 1.162 96 I CA 0.988 62.207 61.300 -0.135 0.000 1.471 96 I CB -0.303 37.462 38.000 -0.393 0.000 1.123 96 I HN 0.435 nan 8.210 nan 0.000 0.440 97 F N 1.171 121.040 119.950 -0.135 0.000 2.690 97 F HA 0.433 4.960 4.527 0.001 0.000 0.311 97 F C -1.480 174.322 175.800 0.004 0.000 1.111 97 F CA -0.782 57.186 58.000 -0.054 0.000 1.003 97 F CB 1.131 40.100 39.000 -0.053 0.000 1.283 97 F HN 0.148 nan 8.300 nan 0.000 0.442 98 E N 4.016 123.600 120.200 -1.027 0.000 2.407 98 E HA 0.559 4.910 4.350 0.002 0.000 0.279 98 E C -1.934 174.190 176.600 -0.792 0.000 1.012 98 E CA -1.329 54.641 56.400 -0.717 0.000 0.800 98 E CB 2.210 31.784 29.700 -0.210 0.000 1.276 98 E HN 0.722 nan 8.360 nan 0.000 0.452 99 R N 1.182 121.443 120.500 -0.398 0.000 2.562 99 R HA 0.415 4.757 4.340 0.002 0.000 0.298 99 R C -0.583 175.678 176.300 -0.065 0.000 0.961 99 R CA -0.925 55.051 56.100 -0.206 0.000 0.881 99 R CB 0.996 31.241 30.300 -0.090 0.000 1.159 99 R HN 0.705 nan 8.270 nan 0.000 0.450 100 N N 2.184 120.856 118.700 -0.047 0.000 2.747 100 N HA -0.193 4.548 4.740 0.002 0.000 0.249 100 N C -0.883 174.639 175.510 0.020 0.000 1.107 100 N CA 1.336 54.386 53.050 -0.001 0.000 0.707 100 N CB -0.932 37.568 38.487 0.022 0.000 1.054 100 N HN 0.860 nan 8.380 nan 0.000 0.555 101 D N -2.685 117.708 120.400 -0.012 0.000 2.955 101 D HA -0.275 4.366 4.640 0.002 0.000 0.226 101 D C 0.957 177.260 176.300 0.004 0.000 1.178 101 D CA 1.206 55.195 54.000 -0.019 0.000 0.808 101 D CB -1.416 39.370 40.800 -0.022 0.000 1.099 101 D HN 0.700 nan 8.370 nan 0.000 0.421 102 Y N 0.576 120.837 120.300 -0.065 0.000 2.102 102 Y HA -0.232 4.319 4.550 0.001 0.000 0.280 102 Y C 2.158 178.041 175.900 -0.028 0.000 1.178 102 Y CA 2.065 60.141 58.100 -0.040 0.000 1.146 102 Y CB -0.401 38.036 38.460 -0.038 0.000 0.968 102 Y HN 0.256 nan 8.280 nan 0.000 0.504 103 L N -1.347 119.798 121.223 -0.129 0.000 2.209 103 L HA -0.125 4.216 4.340 0.002 0.000 0.207 103 L C 2.316 179.093 176.870 -0.155 0.000 1.094 103 L CA 1.306 56.034 54.840 -0.186 0.000 0.790 103 L CB -0.588 41.469 42.059 -0.004 0.000 0.932 103 L HN 0.175 nan 8.230 nan 0.000 0.447 104 T N -0.808 113.683 114.554 -0.106 0.000 2.777 104 T HA -0.153 4.198 4.350 0.002 0.000 0.266 104 T C 1.348 175.991 174.700 -0.095 0.000 1.040 104 T CA 1.383 63.435 62.100 -0.081 0.000 1.141 104 T CB -0.124 68.710 68.868 -0.057 0.000 0.868 104 T HN 0.267 nan 8.240 nan 0.000 0.444 105 D N 0.836 121.165 120.400 -0.118 0.000 2.149 105 D HA -0.001 4.641 4.640 0.002 0.000 0.201 105 D C 1.953 178.167 176.300 -0.143 0.000 0.972 105 D CA 0.362 54.296 54.000 -0.110 0.000 0.835 105 D CB -0.399 40.341 40.800 -0.099 0.000 0.966 105 D HN 0.155 nan 8.370 nan 0.000 0.476 106 L N 1.220 122.298 121.223 -0.241 0.000 2.046 106 L HA -0.102 4.239 4.340 0.002 0.000 0.208 106 L C 1.848 178.634 176.870 -0.141 0.000 1.077 106 L CA 1.764 56.454 54.840 -0.250 0.000 0.747 106 L CB -0.443 41.356 42.059 -0.433 0.000 0.896 106 L HN -0.169 nan 8.230 nan 0.000 0.432 107 K N -0.628 119.701 120.400 -0.120 0.000 2.103 107 K HA -0.190 4.131 4.320 0.002 0.000 0.207 107 K C 2.089 178.650 176.600 -0.064 0.000 1.048 107 K CA 1.682 57.923 56.287 -0.078 0.000 0.930 107 K CB -0.034 32.429 32.500 -0.062 0.000 0.716 107 K HN 0.299 nan 8.250 nan 0.000 0.444 108 K N 0.385 120.748 120.400 -0.062 0.000 2.031 108 K HA -0.129 4.192 4.320 0.002 0.000 0.205 108 K C 2.168 178.748 176.600 -0.034 0.000 1.049 108 K CA 1.365 57.627 56.287 -0.043 0.000 0.939 108 K CB 0.026 32.503 32.500 -0.038 0.000 0.717 108 K HN 0.146 nan 8.250 nan 0.000 0.438 109 Q N 0.661 120.435 119.800 -0.042 0.000 2.170 109 Q HA -0.103 4.238 4.340 0.002 0.000 0.203 109 Q C 1.930 177.921 176.000 -0.015 0.000 0.976 109 Q CA 1.010 56.800 55.803 -0.023 0.000 0.858 109 Q CB -0.078 28.640 28.738 -0.033 0.000 0.907 109 Q HN 0.291 nan 8.270 nan 0.000 0.433 110 L N 0.165 121.362 121.223 -0.043 0.000 2.456 110 L HA -0.114 4.227 4.340 0.002 0.000 0.224 110 L C 1.912 178.755 176.870 -0.044 0.000 1.148 110 L CA 0.734 55.537 54.840 -0.062 0.000 0.825 110 L CB -0.077 41.928 42.059 -0.091 0.000 0.937 110 L HN 0.151 nan 8.230 nan 0.000 0.450 111 R N -0.699 119.790 120.500 -0.020 0.000 2.297 111 R HA 0.019 4.360 4.340 0.002 0.000 0.197 111 R C 0.290 176.613 176.300 0.038 0.000 0.943 111 R CA -0.038 56.061 56.100 -0.002 0.000 1.038 111 R CB -0.057 30.238 30.300 -0.009 0.000 0.957 111 R HN 0.197 nan 8.270 nan 0.000 0.484 112 N N -0.237 118.498 118.700 0.058 0.000 2.319 112 N HA 0.122 4.863 4.740 0.002 0.000 0.305 112 N C -1.768 173.863 175.510 0.201 0.000 1.103 112 N CA -0.607 52.507 53.050 0.108 0.000 0.815 112 N CB 0.992 39.526 38.487 0.078 0.000 1.288 112 N HN -0.183 nan 8.380 nan 0.000 0.493 113 F N 3.747 123.717 119.950 0.034 0.000 2.363 113 F HA 0.540 5.068 4.527 0.002 0.000 0.366 113 F C -2.200 173.588 175.800 -0.021 0.000 1.083 113 F CA -2.569 55.435 58.000 0.006 0.000 1.176 113 F CB 0.083 39.005 39.000 -0.130 0.000 1.432 113 F HN 0.366 nan 8.300 nan 0.000 0.482 114 P HA -0.030 nan 4.420 nan 0.000 0.264 114 P C 0.812 178.095 177.300 -0.029 0.000 1.183 114 P CA 0.455 63.622 63.100 0.112 0.000 0.763 114 P CB 0.839 32.615 31.700 0.127 0.000 0.807 115 E N 1.819 121.975 120.200 -0.075 0.000 2.085 115 E HA -0.191 4.160 4.350 0.002 0.000 0.194 115 E C 1.814 178.357 176.600 -0.096 0.000 0.994 115 E CA 2.030 58.346 56.400 -0.139 0.000 0.801 115 E CB -0.784 28.863 29.700 -0.087 0.000 0.743 115 E HN 0.427 nan 8.360 nan 0.000 0.453 116 T N -0.587 113.963 114.554 -0.006 0.000 2.821 116 T HA -0.119 4.232 4.350 0.002 0.000 0.267 116 T C 1.370 176.112 174.700 0.071 0.000 1.046 116 T CA 1.570 63.716 62.100 0.077 0.000 1.139 116 T CB -0.141 68.793 68.868 0.110 0.000 0.871 116 T HN 0.274 nan 8.240 nan 0.000 0.454 117 E N 0.218 120.449 120.200 0.051 0.000 2.107 117 E HA -0.052 4.299 4.350 0.002 0.000 0.191 117 E C 2.437 179.054 176.600 0.028 0.000 0.982 117 E CA 0.626 57.082 56.400 0.093 0.000 0.809 117 E CB -0.108 29.742 29.700 0.250 0.000 0.756 117 E HN 0.366 nan 8.360 nan 0.000 0.459 118 R N 0.607 120.961 120.500 -0.242 0.000 2.081 118 R HA -0.125 4.216 4.340 0.002 0.000 0.235 118 R C 2.151 178.281 176.300 -0.282 0.000 1.131 118 R CA 1.546 57.293 56.100 -0.589 0.000 0.960 118 R CB -0.290 29.321 30.300 -1.148 0.000 0.856 118 R HN 0.203 nan 8.270 nan 0.000 0.436 119 C N 0.313 119.497 119.300 -0.194 0.000 2.440 119 C HA -0.030 4.431 4.460 0.002 0.000 0.278 119 C C 2.443 177.329 174.990 -0.173 0.000 1.295 119 C CA 0.106 59.058 59.018 -0.110 0.000 1.738 119 C CB -0.864 26.889 27.740 0.023 0.000 1.987 119 C HN 0.550 nan 8.230 nan 0.000 0.492 120 L N 1.154 122.180 121.223 -0.327 0.000 2.056 120 L HA -0.039 4.302 4.340 0.002 0.000 0.207 120 L C 1.487 178.160 176.870 -0.328 0.000 1.078 120 L CA 1.652 56.081 54.840 -0.684 0.000 0.749 120 L CB -0.990 40.634 42.059 -0.726 0.000 0.901 120 L HN 0.437 nan 8.230 nan 0.000 0.433 124 L N 1.802 122.972 121.223 -0.088 0.000 2.093 124 L HA 0.010 4.351 4.340 0.002 0.000 0.208 124 L C 2.179 178.978 176.870 -0.118 0.000 1.085 124 L CA 1.371 56.152 54.840 -0.099 0.000 0.755 124 L CB -0.373 41.624 42.059 -0.104 0.000 0.904 124 L HN 0.263 nan 8.230 nan 0.000 0.435 125 S N -0.536 115.114 115.700 -0.084 0.000 2.371 125 S HA -0.125 4.346 4.470 0.002 0.000 0.224 125 S C 1.778 176.298 174.600 -0.134 0.000 1.029 125 S CA 0.879 59.011 58.200 -0.113 0.000 0.978 125 S CB -0.304 62.866 63.200 -0.049 0.000 0.833 125 S HN 0.326 nan 8.310 nan 0.000 0.466 126 F N 2.710 122.553 119.950 -0.178 0.000 2.171 126 F HA -0.087 4.441 4.527 0.002 0.000 0.300 126 F C 2.304 177.956 175.800 -0.247 0.000 1.090 126 F CA 0.963 58.850 58.000 -0.187 0.000 1.293 126 F CB -0.548 38.371 39.000 -0.134 0.000 1.013 126 F HN 0.180 nan 8.300 nan 0.000 0.486 127 A N 0.285 123.051 122.820 -0.090 0.000 1.908 127 A HA -0.190 4.131 4.320 0.002 0.000 0.218 127 A C 2.228 179.613 177.584 -0.332 0.000 1.181 127 A CA 1.696 53.618 52.037 -0.193 0.000 0.627 127 A CB -0.513 18.418 19.000 -0.116 0.000 0.818 127 A HN 0.272 nan 8.150 nan 0.000 0.445 128 K N -0.687 119.462 120.400 -0.419 0.000 2.116 128 K HA 0.000 4.321 4.320 0.002 0.000 0.203 128 K C 1.882 178.164 176.600 -0.530 0.000 1.052 128 K CA 1.021 56.954 56.287 -0.591 0.000 0.952 128 K CB -0.849 30.990 32.500 -1.102 0.000 0.729 128 K HN 0.473 nan 8.250 nan 0.000 0.446 129 L N 1.326 122.259 121.223 -0.484 0.000 2.042 129 L HA -0.132 4.209 4.340 0.002 0.000 0.210 129 L C 2.062 178.738 176.870 -0.323 0.000 1.076 129 L CA 1.439 56.096 54.840 -0.305 0.000 0.749 129 L CB -0.709 41.127 42.059 -0.371 0.000 0.893 129 L HN 0.075 nan 8.230 nan 0.000 0.432 130 L N -0.501 120.405 121.223 -0.529 0.000 2.056 130 L HA -0.116 4.225 4.340 0.002 0.000 0.207 130 L C 2.695 179.446 176.870 -0.197 0.000 1.078 130 L CA 1.786 56.326 54.840 -0.500 0.000 0.749 130 L CB -0.660 40.929 42.059 -0.783 0.000 0.901 130 L HN 0.327 nan 8.230 nan 0.000 0.433 131 R N -0.621 119.762 120.500 -0.195 0.000 2.073 131 R HA -0.038 4.303 4.340 0.002 0.000 0.229 131 R C 2.315 178.607 176.300 -0.014 0.000 1.120 131 R CA 1.197 57.239 56.100 -0.097 0.000 0.967 131 R CB -0.243 29.992 30.300 -0.109 0.000 0.862 131 R HN 0.211 nan 8.270 nan 0.000 0.436 132 R N -0.455 120.052 120.500 0.010 0.000 2.092 132 R HA -0.104 4.237 4.340 0.002 0.000 0.231 132 R C 2.142 178.530 176.300 0.146 0.000 1.119 132 R CA 1.348 57.536 56.100 0.146 0.000 0.970 132 R CB -0.879 29.511 30.300 0.150 0.000 0.864 132 R HN 0.304 nan 8.270 nan 0.000 0.440 133 F N 2.384 122.310 119.950 -0.040 0.000 2.102 133 F HA -0.193 4.335 4.527 0.002 0.000 0.298 133 F C 2.240 178.020 175.800 -0.034 0.000 1.105 133 F CA 1.544 59.517 58.000 -0.046 0.000 1.239 133 F CB -0.203 38.728 39.000 -0.116 0.000 0.991 133 F HN -0.028 nan 8.300 nan 0.000 0.474 134 Q N -0.109 119.600 119.800 -0.151 0.000 2.124 134 Q HA -0.200 4.141 4.340 0.002 0.000 0.202 134 Q C 1.755 177.623 176.000 -0.220 0.000 0.977 134 Q CA 1.705 57.370 55.803 -0.230 0.000 0.850 134 Q CB -0.257 28.444 28.738 -0.062 0.000 0.901 134 Q HN 0.421 nan 8.270 nan 0.000 0.429 135 D N -0.339 119.963 120.400 -0.164 0.000 2.123 135 D HA -0.077 4.564 4.640 0.002 0.000 0.200 135 D C 1.869 178.024 176.300 -0.242 0.000 0.976 135 D CA 1.280 55.136 54.000 -0.240 0.000 0.831 135 D CB -0.509 40.055 40.800 -0.394 0.000 0.974 135 D HN 0.345 nan 8.370 nan 0.000 0.469 136 G N 0.551 109.265 108.800 -0.144 0.000 2.440 136 G HA2 -0.311 3.650 3.960 0.002 0.000 0.218 136 G HA3 -0.311 3.650 3.960 0.002 0.000 0.218 136 G C 1.675 176.529 174.900 -0.076 0.000 1.154 136 G CA 0.715 45.791 45.100 -0.039 0.000 0.767 136 G HN 0.226 nan 8.290 nan 0.000 0.552 137 R N 0.400 120.745 120.500 -0.259 0.000 2.073 137 R HA -0.031 4.311 4.340 0.002 0.000 0.229 137 R C 2.350 178.620 176.300 -0.050 0.000 1.120 137 R CA 1.310 57.272 56.100 -0.230 0.000 0.967 137 R CB -0.486 29.510 30.300 -0.508 0.000 0.862 137 R HN 0.422 nan 8.270 nan 0.000 0.436 138 N N 0.670 119.311 118.700 -0.098 0.000 2.084 138 N HA -0.172 4.569 4.740 0.002 0.000 0.190 138 N C 1.877 177.369 175.510 -0.031 0.000 1.030 138 N CA 1.347 54.363 53.050 -0.056 0.000 0.849 138 N CB -0.017 38.419 38.487 -0.086 0.000 1.012 138 N HN 0.233 nan 8.380 nan 0.000 0.423 139 L N -0.203 120.993 121.223 -0.046 0.000 2.093 139 L HA -0.115 4.226 4.340 0.002 0.000 0.208 139 L C 2.382 179.236 176.870 -0.028 0.000 1.085 139 L CA 0.855 55.666 54.840 -0.049 0.000 0.755 139 L CB -0.547 41.484 42.059 -0.046 0.000 0.904 139 L HN 0.137 nan 8.230 nan 0.000 0.435 140 F N 0.849 120.766 119.950 -0.055 0.000 2.171 140 F HA -0.276 4.252 4.527 0.002 0.000 0.300 140 F C 2.832 178.622 175.800 -0.017 0.000 1.090 140 F CA 1.562 59.573 58.000 0.017 0.000 1.293 140 F CB -0.209 38.854 39.000 0.105 0.000 1.013 140 F HN 0.149 nan 8.300 nan 0.000 0.486 141 S N 0.065 115.869 115.700 0.173 0.000 2.419 141 S HA -0.170 4.301 4.470 0.002 0.000 0.233 141 S C 1.887 176.441 174.600 -0.077 0.000 1.016 141 S CA 0.973 59.225 58.200 0.088 0.000 0.974 141 S CB -0.574 62.679 63.200 0.090 0.000 0.786 141 S HN 0.538 nan 8.310 nan 0.000 0.492 142 R N 0.351 120.766 120.500 -0.140 0.000 2.334 142 R HA 0.317 4.658 4.340 0.002 0.000 0.216 142 R C 1.447 177.571 176.300 -0.293 0.000 0.905 142 R CA 0.402 56.402 56.100 -0.167 0.000 1.064 142 R CB 0.040 30.266 30.300 -0.122 0.000 1.046 142 R HN 0.569 nan 8.270 nan 0.000 0.508 143 G N 1.307 109.792 108.800 -0.524 0.000 2.148 143 G HA2 -0.316 3.645 3.960 0.002 0.000 0.254 143 G HA3 -0.316 3.645 3.960 0.002 0.000 0.254 143 G C -0.372 173.895 174.900 -1.056 0.000 0.981 143 G CA 0.013 44.561 45.100 -0.920 0.000 0.670 143 G HN 0.441 nan 8.290 nan 0.000 0.528 144 N N 0.649 118.948 118.700 -0.668 0.000 3.034 144 N HA 0.476 5.217 4.740 0.002 0.000 0.265 144 N C 0.878 176.227 175.510 -0.268 0.000 1.166 144 N CA -0.608 52.226 53.050 -0.359 0.000 1.081 144 N CB 0.170 38.568 38.487 -0.149 0.000 1.378 144 N HN 0.330 nan 8.380 nan 0.000 0.520 145 Y N -0.174 120.098 120.300 -0.046 0.000 2.263 145 Y HA -0.119 4.432 4.550 0.002 0.000 0.292 145 Y C 1.343 177.230 175.900 -0.021 0.000 1.130 145 Y CA 0.752 58.809 58.100 -0.072 0.000 1.179 145 Y CB -0.357 37.973 38.460 -0.216 0.000 0.998 145 Y HN 0.476 nan 8.280 nan 0.000 0.532 146 Y N 0.274 120.692 120.300 0.197 0.000 2.242 146 Y HA -0.195 4.356 4.550 0.002 0.000 0.291 146 Y C 2.106 178.114 175.900 0.181 0.000 1.137 146 Y CA 1.272 59.456 58.100 0.141 0.000 1.181 146 Y CB -0.359 38.135 38.460 0.058 0.000 0.989 146 Y HN 0.177 nan 8.280 nan 0.000 0.527 147 D N -0.660 119.921 120.400 0.302 0.000 2.162 147 D HA -0.082 4.559 4.640 0.002 0.000 0.203 147 D C 2.229 178.735 176.300 0.343 0.000 0.967 147 D CA 1.147 55.314 54.000 0.278 0.000 0.840 147 D CB -0.132 40.776 40.800 0.180 0.000 0.972 147 D HN 0.337 nan 8.370 nan 0.000 0.482 148 A N 0.604 123.589 122.820 0.275 0.000 1.898 148 A HA -0.214 4.107 4.320 0.002 0.000 0.216 148 A C 2.104 179.891 177.584 0.338 0.000 1.181 148 A CA 0.987 53.193 52.037 0.282 0.000 0.620 148 A CB -0.992 18.189 19.000 0.301 0.000 0.819 148 A HN 0.268 nan 8.150 nan 0.000 0.442 149 Y N 1.475 121.913 120.300 0.230 0.000 2.165 149 Y HA -0.231 4.321 4.550 0.002 0.000 0.286 149 Y C 2.666 178.695 175.900 0.214 0.000 1.155 149 Y CA 2.310 60.531 58.100 0.201 0.000 1.164 149 Y CB -0.683 37.868 38.460 0.152 0.000 0.978 149 Y HN 0.335 nan 8.280 nan 0.000 0.513 150 T N -0.420 114.397 114.554 0.439 0.000 2.684 150 T HA -0.219 4.133 4.350 0.002 0.000 0.267 150 T C 1.611 176.412 174.700 0.169 0.000 1.036 150 T CA 1.919 64.181 62.100 0.269 0.000 1.148 150 T CB -0.441 68.525 68.868 0.164 0.000 0.863 150 T HN 0.550 nan 8.240 nan 0.000 0.436 151 H N -0.121 119.070 119.070 0.202 0.000 2.395 151 H HA 0.087 4.644 4.556 0.002 0.000 0.299 151 H C 2.496 177.926 175.328 0.170 0.000 1.070 151 H CA 0.913 57.074 56.048 0.187 0.000 1.356 151 H CB -0.276 29.559 29.762 0.122 0.000 1.401 151 H HN 0.175 nan 8.280 nan 0.000 0.524 152 V N 1.183 121.231 119.914 0.223 0.000 2.343 152 V HA -0.255 3.866 4.120 0.002 0.000 0.247 152 V C 2.575 178.734 176.094 0.108 0.000 1.051 152 V CA 1.872 64.247 62.300 0.124 0.000 1.036 152 V CB -0.664 31.174 31.823 0.024 0.000 0.654 152 V HN 0.573 nan 8.190 nan 0.000 0.451 153 H N -0.770 118.288 119.070 -0.020 0.000 2.357 153 H HA -0.208 4.349 4.556 0.002 0.000 0.301 153 H C 2.435 177.874 175.328 0.185 0.000 1.082 153 H CA 2.173 58.243 56.048 0.037 0.000 1.342 153 H CB -0.131 29.623 29.762 -0.013 0.000 1.389 153 H HN 0.477 nan 8.280 nan 0.000 0.511 154 H N 0.750 119.917 119.070 0.161 0.000 2.353 154 H HA -0.001 4.556 4.556 0.002 0.000 0.300 154 H C 2.249 177.601 175.328 0.040 0.000 1.090 154 H CA 1.589 57.678 56.048 0.069 0.000 1.327 154 H CB -0.486 29.317 29.762 0.068 0.000 1.383 154 H HN 0.496 nan 8.280 nan 0.000 0.508 155 A N 0.593 123.547 122.820 0.223 0.000 1.908 155 A HA -0.117 4.204 4.320 0.002 0.000 0.218 155 A C 2.785 180.432 177.584 0.105 0.000 1.181 155 A CA 1.401 53.537 52.037 0.164 0.000 0.627 155 A CB -0.918 18.183 19.000 0.168 0.000 0.818 155 A HN 0.425 nan 8.150 nan 0.000 0.445 156 L N -1.585 119.706 121.223 0.113 0.000 2.131 156 L HA -0.203 4.138 4.340 0.002 0.000 0.210 156 L C 2.659 179.583 176.870 0.090 0.000 1.092 156 L CA 1.569 56.499 54.840 0.150 0.000 0.759 156 L CB -0.587 41.616 42.059 0.239 0.000 0.903 156 L HN 0.624 nan 8.230 nan 0.000 0.435 157 H N -0.867 118.136 119.070 -0.113 0.000 2.357 157 H HA -0.165 4.393 4.556 0.002 0.000 0.301 157 H C 2.190 177.293 175.328 -0.375 0.000 1.082 157 H CA 1.488 57.340 56.048 -0.327 0.000 1.342 157 H CB 0.235 29.843 29.762 -0.257 0.000 1.389 157 H HN 0.405 nan 8.280 nan 0.000 0.511 158 H N 0.126 119.104 119.070 -0.153 0.000 2.421 158 H HA -0.117 4.440 4.556 0.002 0.000 0.298 158 H C 2.421 177.600 175.328 -0.249 0.000 1.087 158 H CA 0.996 56.898 56.048 -0.243 0.000 1.330 158 H CB -0.161 29.479 29.762 -0.203 0.000 1.388 158 H HN 0.322 nan 8.280 nan 0.000 0.526 159 L N 0.836 122.002 121.223 -0.095 0.000 2.093 159 L HA -0.001 4.340 4.340 0.002 0.000 0.208 159 L C 2.476 179.244 176.870 -0.169 0.000 1.085 159 L CA 1.539 56.323 54.840 -0.094 0.000 0.755 159 L CB -0.612 41.428 42.059 -0.032 0.000 0.904 159 L HN 0.141 nan 8.230 nan 0.000 0.435 160 A N -0.363 122.243 122.820 -0.356 0.000 1.898 160 A HA -0.178 4.143 4.320 0.002 0.000 0.216 160 A C 2.409 179.738 177.584 -0.425 0.000 1.181 160 A CA 1.602 53.317 52.037 -0.537 0.000 0.620 160 A CB -0.468 17.752 19.000 -1.300 0.000 0.819 160 A HN 0.479 nan 8.150 nan 0.000 0.442 161 R N -1.149 119.085 120.500 -0.444 0.000 2.075 161 R HA -0.069 4.272 4.340 0.002 0.000 0.232 161 R C 2.102 178.303 176.300 -0.166 0.000 1.126 161 R CA 1.332 57.247 56.100 -0.309 0.000 0.963 161 R CB -0.520 29.595 30.300 -0.309 0.000 0.858 161 R HN 0.477 nan 8.270 nan 0.000 0.435 162 L N 1.083 122.228 121.223 -0.129 0.000 2.046 162 L HA -0.164 4.177 4.340 0.002 0.000 0.208 162 L C 2.234 179.066 176.870 -0.063 0.000 1.077 162 L CA 2.165 56.967 54.840 -0.064 0.000 0.747 162 L CB -0.623 41.426 42.059 -0.016 0.000 0.896 162 L HN 0.185 nan 8.230 nan 0.000 0.432 163 S N -1.891 113.761 115.700 -0.079 0.000 2.399 163 S HA -0.136 4.335 4.470 0.002 0.000 0.231 163 S C 1.903 176.467 174.600 -0.060 0.000 1.022 163 S CA 1.276 59.442 58.200 -0.057 0.000 0.983 163 S CB -1.132 62.042 63.200 -0.045 0.000 0.803 163 S HN 0.261 nan 8.310 nan 0.000 0.480 164 V N 2.038 121.902 119.914 -0.084 0.000 2.323 164 V HA -0.052 4.069 4.120 0.002 0.000 0.244 164 V C 2.569 178.638 176.094 -0.041 0.000 1.041 164 V CA 1.633 63.894 62.300 -0.065 0.000 1.025 164 V CB -0.851 30.920 31.823 -0.086 0.000 0.656 164 V HN 0.434 nan 8.190 nan 0.000 0.451 165 L N -0.203 120.995 121.223 -0.042 0.000 2.079 165 L HA -0.238 4.103 4.340 0.002 0.000 0.210 165 L C 2.557 179.373 176.870 -0.091 0.000 1.081 165 L CA 1.735 56.551 54.840 -0.040 0.000 0.752 165 L CB -0.615 41.417 42.059 -0.044 0.000 0.896 165 L HN 0.399 nan 8.230 nan 0.000 0.433 166 E N -0.269 119.885 120.200 -0.076 0.000 2.204 166 E HA -0.191 4.160 4.350 0.002 0.000 0.195 166 E C 1.598 178.152 176.600 -0.077 0.000 0.990 166 E CA 0.757 57.108 56.400 -0.081 0.000 0.821 166 E CB 0.131 29.797 29.700 -0.056 0.000 0.750 166 E HN 0.268 nan 8.360 nan 0.000 0.477 167 K N -0.762 119.602 120.400 -0.060 0.000 2.404 167 K HA 0.091 4.412 4.320 0.002 0.000 0.194 167 K C 0.904 177.476 176.600 -0.046 0.000 1.023 167 K CA 0.645 56.904 56.287 -0.046 0.000 1.094 167 K CB 1.262 33.744 32.500 -0.029 0.000 0.841 167 K HN 0.250 nan 8.250 nan 0.000 0.523 168 G N 0.871 109.630 108.800 -0.068 0.000 2.141 168 G HA2 -0.228 3.733 3.960 0.002 0.000 0.231 168 G HA3 -0.228 3.733 3.960 0.002 0.000 0.231 168 G C 0.104 175.037 174.900 0.055 0.000 0.984 168 G CA 0.166 45.221 45.100 -0.076 0.000 0.660 168 G HN 0.493 nan 8.290 nan 0.000 0.525 169 A N 0.178 123.038 122.820 0.067 0.000 2.337 169 A HA 0.779 5.100 4.320 0.002 0.000 0.331 169 A C 0.088 177.726 177.584 0.091 0.000 1.137 169 A CA -0.667 51.425 52.037 0.092 0.000 0.807 169 A CB 0.693 19.721 19.000 0.046 0.000 1.250 169 A HN 0.395 nan 8.150 nan 0.000 0.468 170 H N 1.030 120.117 119.070 0.028 0.000 2.722 170 H HA 0.204 4.761 4.556 0.002 0.000 0.328 170 H C -2.281 173.003 175.328 -0.073 0.000 1.067 170 H CA -0.841 55.148 56.048 -0.098 0.000 1.447 170 H CB 0.427 30.013 29.762 -0.293 0.000 1.469 170 H HN 0.353 nan 8.280 nan 0.000 0.544 171 P HA 0.068 nan 4.420 nan 0.000 0.271 171 P C -0.050 177.220 177.300 -0.050 0.000 1.216 171 P CA 0.151 63.226 63.100 -0.041 0.000 0.776 171 P CB 1.231 32.877 31.700 -0.090 0.000 0.881 172 E N 0.503 120.663 120.200 -0.067 0.000 2.469 172 E HA 0.234 4.585 4.350 0.002 0.000 0.246 172 E C 0.929 177.493 176.600 -0.060 0.000 0.969 172 E CA -0.916 55.447 56.400 -0.062 0.000 0.881 172 E CB 0.566 30.240 29.700 -0.044 0.000 1.320 172 E HN -0.040 nan 8.360 nan 0.000 0.421 173 V N 0.474 120.363 119.914 -0.042 0.000 2.515 173 V HA -0.118 4.003 4.120 0.002 0.000 0.250 173 V C 1.258 177.356 176.094 0.008 0.000 1.058 173 V CA 1.284 63.573 62.300 -0.018 0.000 1.064 173 V CB -0.237 31.573 31.823 -0.021 0.000 0.675 173 V HN 0.527 nan 8.190 nan 0.000 0.461 174 V N -1.781 118.137 119.914 0.005 0.000 2.584 174 V HA 0.344 4.465 4.120 0.002 0.000 0.319 174 V C 1.344 177.443 176.094 0.008 0.000 1.363 174 V CA 0.176 62.499 62.300 0.039 0.000 1.518 174 V CB 0.164 32.020 31.823 0.055 0.000 1.514 174 V HN 0.112 nan 8.190 nan 0.000 0.553 175 V N 2.285 122.152 119.914 -0.078 0.000 2.407 175 V HA -0.151 3.970 4.120 0.002 0.000 0.248 175 V C 1.927 177.879 176.094 -0.236 0.000 1.055 175 V CA 2.278 64.442 62.300 -0.227 0.000 1.049 175 V CB -0.301 31.260 31.823 -0.436 0.000 0.662 175 V HN 0.866 nan 8.190 nan 0.000 0.455 176 W N -0.107 121.206 121.300 0.021 0.000 2.402 176 W HA -0.084 4.577 4.660 0.002 0.000 0.286 176 W C 2.522 179.169 176.519 0.213 0.000 1.221 176 W CA 0.970 58.361 57.345 0.076 0.000 1.257 176 W CB -0.058 29.402 29.460 0.001 0.000 1.120 176 W HN 0.228 nan 8.180 nan 0.000 0.551 177 E N 0.380 120.770 120.200 0.318 0.000 2.047 177 E HA -0.218 4.134 4.350 0.002 0.000 0.191 177 E C 1.932 178.601 176.600 0.116 0.000 0.987 177 E CA 1.300 57.827 56.400 0.211 0.000 0.799 177 E CB -0.779 29.000 29.700 0.133 0.000 0.752 177 E HN 0.519 nan 8.360 nan 0.000 0.449 178 Q N 0.275 120.115 119.800 0.065 0.000 2.096 178 Q HA -0.104 4.237 4.340 0.002 0.000 0.204 178 Q C 2.051 178.064 176.000 0.021 0.000 0.982 178 Q CA 1.527 57.339 55.803 0.015 0.000 0.850 178 Q CB -0.162 28.560 28.738 -0.027 0.000 0.901 178 Q HN 0.213 nan 8.270 nan 0.000 0.422 179 A N 0.807 123.667 122.820 0.066 0.000 2.119 179 A HA -0.101 4.220 4.320 0.002 0.000 0.216 179 A C 1.920 179.592 177.584 0.147 0.000 1.152 179 A CA 0.615 52.716 52.037 0.105 0.000 0.708 179 A CB -0.323 18.743 19.000 0.110 0.000 0.805 179 A HN 0.200 nan 8.150 nan 0.000 0.460 180 R N -0.519 120.018 120.500 0.062 0.000 2.127 180 R HA -0.041 4.300 4.340 0.002 0.000 0.238 180 R C 1.335 177.489 176.300 -0.243 0.000 1.134 180 R CA 1.554 57.399 56.100 -0.425 0.000 0.975 180 R CB -0.152 29.810 30.300 -0.563 0.000 0.865 180 R HN 0.533 nan 8.270 nan 0.000 0.447 181 L N -1.193 119.970 121.223 -0.100 0.000 2.577 181 L HA 0.093 4.435 4.340 0.002 0.000 0.225 181 L C 1.177 178.032 176.870 -0.026 0.000 1.053 181 L CA 0.039 54.840 54.840 -0.064 0.000 0.866 181 L CB 0.046 42.074 42.059 -0.052 0.000 1.132 181 L HN 0.035 nan 8.230 nan 0.000 0.486 182 D N 0.161 120.554 120.400 -0.012 0.000 2.219 182 D HA -0.102 4.539 4.640 0.002 0.000 0.205 182 D C 0.393 176.696 176.300 0.005 0.000 0.970 182 D CA 1.302 55.298 54.000 -0.007 0.000 0.851 182 D CB 0.215 41.007 40.800 -0.014 0.000 0.943 182 D HN 0.088 nan 8.370 nan 0.000 0.488 183 D N -2.053 118.364 120.400 0.029 0.000 2.634 183 D HA 0.076 4.718 4.640 0.002 0.000 0.236 183 D C -2.230 174.135 176.300 0.109 0.000 1.323 183 D CA -1.159 52.873 54.000 0.055 0.000 0.884 183 D CB 1.209 42.039 40.800 0.050 0.000 1.496 183 D HN -0.191 nan 8.370 nan 0.000 0.525 184 P HA -0.064 nan 4.420 nan 0.000 0.219 184 P C 0.946 178.347 177.300 0.168 0.000 1.146 184 P CA 0.779 63.939 63.100 0.101 0.000 0.808 184 P CB 0.566 32.288 31.700 0.036 0.000 0.779 185 D N -1.092 119.386 120.400 0.129 0.000 2.144 185 D HA -0.089 4.552 4.640 0.002 0.000 0.200 185 D C 1.977 178.376 176.300 0.166 0.000 0.978 185 D CA 0.932 55.009 54.000 0.129 0.000 0.833 185 D CB -0.580 40.279 40.800 0.098 0.000 0.961 185 D HN -0.003 nan 8.370 nan 0.000 0.470 186 V N 0.353 120.381 119.914 0.190 0.000 2.379 186 V HA -0.230 3.892 4.120 0.002 0.000 0.245 186 V C 2.155 178.471 176.094 0.370 0.000 1.044 186 V CA 1.119 63.562 62.300 0.238 0.000 1.036 186 V CB -0.613 31.329 31.823 0.198 0.000 0.664 186 V HN 0.169 nan 8.190 nan 0.000 0.453 187 Y N 2.096 122.560 120.300 0.273 0.000 2.165 187 Y HA -0.269 4.282 4.550 0.002 0.000 0.286 187 Y C 2.482 178.466 175.900 0.140 0.000 1.155 187 Y CA 2.627 60.901 58.100 0.290 0.000 1.164 187 Y CB -0.426 38.176 38.460 0.238 0.000 0.978 187 Y HN 0.203 nan 8.280 nan 0.000 0.513 188 K N 0.138 120.719 120.400 0.302 0.000 2.103 188 K HA -0.070 4.251 4.320 0.002 0.000 0.204 188 K C 1.888 178.522 176.600 0.056 0.000 1.052 188 K CA 1.380 57.767 56.287 0.165 0.000 0.945 188 K CB -1.282 31.309 32.500 0.152 0.000 0.722 188 K HN 0.425 nan 8.250 nan 0.000 0.443 189 L N -0.476 120.798 121.223 0.084 0.000 2.083 189 L HA -0.019 4.322 4.340 0.002 0.000 0.209 189 L C 2.409 179.277 176.870 -0.004 0.000 1.083 189 L CA 1.879 56.749 54.840 0.050 0.000 0.752 189 L CB -0.526 41.589 42.059 0.092 0.000 0.899 189 L HN 0.576 nan 8.230 nan 0.000 0.433 190 Y N 0.123 120.301 120.300 -0.203 0.000 2.263 190 Y HA -0.182 4.369 4.550 0.002 0.000 0.292 190 Y C 2.554 178.200 175.900 -0.423 0.000 1.130 190 Y CA 1.975 59.820 58.100 -0.424 0.000 1.179 190 Y CB -0.106 37.756 38.460 -0.997 0.000 0.998 190 Y HN 0.387 nan 8.280 nan 0.000 0.532 191 E N -0.229 119.721 120.200 -0.415 0.000 2.077 191 E HA -0.267 4.084 4.350 0.002 0.000 0.193 191 E C 2.127 178.565 176.600 -0.269 0.000 0.989 191 E CA 1.441 57.604 56.400 -0.396 0.000 0.800 191 E CB -0.068 29.491 29.700 -0.236 0.000 0.746 191 E HN 0.628 nan 8.360 nan 0.000 0.452 192 Q N -0.026 119.672 119.800 -0.171 0.000 2.135 192 Q HA -0.195 4.146 4.340 0.002 0.000 0.204 192 Q C 2.242 178.165 176.000 -0.128 0.000 0.981 192 Q CA 1.210 56.948 55.803 -0.109 0.000 0.856 192 Q CB -0.090 28.612 28.738 -0.061 0.000 0.902 192 Q HN 0.255 nan 8.270 nan 0.000 0.425 193 L N 0.134 121.244 121.223 -0.187 0.000 2.072 193 L HA -0.110 4.231 4.340 0.002 0.000 0.205 193 L C 1.815 178.590 176.870 -0.159 0.000 1.079 193 L CA 1.540 56.285 54.840 -0.158 0.000 0.752 193 L CB -0.285 41.652 42.059 -0.204 0.000 0.906 193 L HN 0.191 nan 8.230 nan 0.000 0.436 194 L N -1.094 119.931 121.223 -0.330 0.000 2.044 194 L HA -0.131 4.210 4.340 0.002 0.000 0.205 194 L C 1.913 178.690 176.870 -0.155 0.000 1.075 194 L CA 1.062 55.735 54.840 -0.277 0.000 0.747 194 L CB -0.343 41.429 42.059 -0.478 0.000 0.903 194 L HN 0.232 nan 8.230 nan 0.000 0.435 195 L N -0.802 120.324 121.223 -0.162 0.000 2.653 195 L HA 0.109 4.450 4.340 0.002 0.000 0.232 195 L C 1.087 177.918 176.870 -0.065 0.000 1.169 195 L CA -0.350 54.431 54.840 -0.100 0.000 0.951 195 L CB 0.007 42.008 42.059 -0.096 0.000 1.181 195 L HN 0.076 nan 8.230 nan 0.000 0.460 196 S N 0.533 116.198 115.700 -0.058 0.000 2.572 196 S HA 0.045 4.516 4.470 0.002 0.000 0.279 196 S C 0.931 175.518 174.600 -0.023 0.000 1.341 196 S CA -0.066 58.115 58.200 -0.032 0.000 1.043 196 S CB 0.762 63.954 63.200 -0.014 0.000 0.887 196 S HN 0.382 nan 8.310 nan 0.000 0.516 197 E N 1.400 121.589 120.200 -0.018 0.000 2.603 197 E HA 0.128 4.479 4.350 0.002 0.000 0.211 197 E C 0.017 176.609 176.600 -0.013 0.000 0.995 197 E CA -0.225 56.165 56.400 -0.016 0.000 0.990 197 E CB 0.459 30.150 29.700 -0.016 0.000 1.036 197 E HN 0.644 nan 8.360 nan 0.000 0.475 198 E N 1.309 121.503 120.200 -0.009 0.000 2.405 198 E HA 0.053 4.404 4.350 0.002 0.000 0.253 198 E C 0.613 177.203 176.600 -0.015 0.000 1.257 198 E CA 0.070 56.465 56.400 -0.007 0.000 0.960 198 E CB 0.484 30.186 29.700 0.004 0.000 1.077 198 E HN 0.069 nan 8.360 nan 0.000 0.512 199 T N -1.542 112.996 114.554 -0.026 0.000 2.802 199 T HA 0.024 4.375 4.350 0.002 0.000 0.305 199 T C 1.304 175.971 174.700 -0.055 0.000 1.053 199 T CA -0.638 61.430 62.100 -0.053 0.000 1.058 199 T CB 0.523 69.344 68.868 -0.079 0.000 0.988 199 T HN 0.335 nan 8.240 nan 0.000 0.539 200 L N 0.951 122.114 121.223 -0.101 0.000 2.012 200 L HA -0.043 4.298 4.340 0.002 0.000 0.210 200 L C 2.510 179.331 176.870 -0.081 0.000 1.073 200 L CA 1.988 56.766 54.840 -0.103 0.000 0.748 200 L CB -1.195 40.728 42.059 -0.228 0.000 0.891 200 L HN 0.852 nan 8.230 nan 0.000 0.431 201 E N -0.833 119.226 120.200 -0.234 0.000 2.051 201 E HA -0.276 4.075 4.350 0.002 0.000 0.192 201 E C 2.194 178.862 176.600 0.113 0.000 0.991 201 E CA 1.495 57.766 56.400 -0.215 0.000 0.799 201 E CB -0.306 29.105 29.700 -0.483 0.000 0.748 201 E HN 0.534 nan 8.360 nan 0.000 0.449 202 Q N 0.864 120.686 119.800 0.035 0.000 2.079 202 Q HA -0.156 4.186 4.340 0.002 0.000 0.200 202 Q C 2.045 178.108 176.000 0.105 0.000 0.974 202 Q CA 2.032 57.886 55.803 0.085 0.000 0.840 202 Q CB -0.100 28.658 28.738 0.034 0.000 0.898 202 Q HN 0.343 nan 8.270 nan 0.000 0.430 203 R N -0.436 120.108 120.500 0.074 0.000 2.092 203 R HA -0.066 4.275 4.340 0.002 0.000 0.231 203 R C 2.079 178.420 176.300 0.069 0.000 1.119 203 R CA 1.678 57.817 56.100 0.064 0.000 0.970 203 R CB -0.717 29.624 30.300 0.069 0.000 0.864 203 R HN 0.312 nan 8.270 nan 0.000 0.440 204 I N 0.876 121.523 120.570 0.129 0.000 2.252 204 I HA -0.221 3.950 4.170 0.002 0.000 0.245 204 I C 2.663 178.767 176.117 -0.020 0.000 1.102 204 I CA 1.683 63.052 61.300 0.116 0.000 1.385 204 I CB -0.449 37.741 38.000 0.317 0.000 1.064 204 I HN 0.300 nan 8.210 nan 0.000 0.414 205 H N 1.309 120.288 119.070 -0.152 0.000 2.357 205 H HA -0.098 4.459 4.556 0.002 0.000 0.301 205 H C 2.121 177.347 175.328 -0.170 0.000 1.082 205 H CA 1.676 57.508 56.048 -0.360 0.000 1.342 205 H CB -0.095 29.522 29.762 -0.241 0.000 1.389 205 H HN 0.175 nan 8.280 nan 0.000 0.511 206 L N -0.342 120.810 121.223 -0.119 0.000 2.083 206 L HA -0.114 4.228 4.340 0.002 0.000 0.209 206 L C 2.751 179.550 176.870 -0.118 0.000 1.083 206 L CA 0.974 55.733 54.840 -0.136 0.000 0.752 206 L CB -0.656 41.386 42.059 -0.028 0.000 0.899 206 L HN 0.458 nan 8.230 nan 0.000 0.433 207 A N -0.035 122.738 122.820 -0.078 0.000 1.930 207 A HA -0.125 4.196 4.320 0.002 0.000 0.217 207 A C 2.219 179.792 177.584 -0.019 0.000 1.175 207 A CA 1.159 53.172 52.037 -0.040 0.000 0.627 207 A CB -0.498 18.478 19.000 -0.039 0.000 0.815 207 A HN 0.350 nan 8.150 nan 0.000 0.443 208 L N -0.383 120.797 121.223 -0.071 0.000 2.093 208 L HA -0.143 4.198 4.340 0.002 0.000 0.208 208 L C 2.303 179.203 176.870 0.049 0.000 1.085 208 L CA 0.474 55.331 54.840 0.030 0.000 0.755 208 L CB -0.416 41.567 42.059 -0.127 0.000 0.904 208 L HN 0.272 nan 8.230 nan 0.000 0.435 209 I N 0.366 120.855 120.570 -0.135 0.000 2.127 209 I HA -0.204 3.967 4.170 0.002 0.000 0.241 209 I C 2.656 178.761 176.117 -0.019 0.000 1.075 209 I CA 1.869 63.100 61.300 -0.114 0.000 1.334 209 I CB -1.957 35.918 38.000 -0.208 0.000 1.040 209 I HN 0.225 nan 8.210 nan 0.000 0.405 210 G N 0.513 109.304 108.800 -0.015 0.000 2.418 210 G HA2 -0.196 3.765 3.960 0.002 0.000 0.217 210 G HA3 -0.196 3.765 3.960 0.002 0.000 0.217 210 G C 1.891 176.822 174.900 0.052 0.000 1.158 210 G CA 0.419 45.542 45.100 0.039 0.000 0.771 210 G HN 0.326 nan 8.290 nan 0.000 0.545 211 L N -0.005 121.233 121.223 0.025 0.000 2.083 211 L HA -0.067 4.274 4.340 0.002 0.000 0.209 211 L C 2.785 179.506 176.870 -0.249 0.000 1.083 211 L CA 1.592 56.398 54.840 -0.057 0.000 0.752 211 L CB -0.246 41.842 42.059 0.048 0.000 0.899 211 L HN 0.363 nan 8.230 nan 0.000 0.433 212 E N -1.015 119.065 120.200 -0.200 0.000 2.152 212 E HA -0.274 4.077 4.350 0.002 0.000 0.192 212 E C 2.087 178.642 176.600 -0.075 0.000 0.983 212 E CA 0.921 57.136 56.400 -0.308 0.000 0.818 212 E CB 0.088 29.787 29.700 -0.002 0.000 0.758 212 E HN 0.464 nan 8.360 nan 0.000 0.467 213 H N 0.578 119.596 119.070 -0.086 0.000 2.299 213 H HA -0.034 4.524 4.556 0.002 0.000 0.302 213 H C 1.939 177.254 175.328 -0.021 0.000 1.078 213 H CA 1.802 57.831 56.048 -0.032 0.000 1.323 213 H CB -0.273 29.479 29.762 -0.018 0.000 1.381 213 H HN 0.140 nan 8.280 nan 0.000 0.498 214 L N -0.362 120.812 121.223 -0.081 0.000 2.275 214 L HA -0.120 4.221 4.340 0.002 0.000 0.215 214 L C 2.221 179.044 176.870 -0.080 0.000 1.119 214 L CA 0.303 55.071 54.840 -0.121 0.000 0.790 214 L CB -0.315 41.722 42.059 -0.036 0.000 0.919 214 L HN 0.285 nan 8.230 nan 0.000 0.443 215 L N 0.178 121.338 121.223 -0.105 0.000 2.023 215 L HA -0.203 4.138 4.340 0.002 0.000 0.205 215 L C 2.576 179.547 176.870 0.169 0.000 1.073 215 L CA 1.831 56.634 54.840 -0.062 0.000 0.745 215 L CB -0.789 41.080 42.059 -0.317 0.000 0.900 215 L HN 0.233 nan 8.230 nan 0.000 0.435 216 Q N -1.041 118.829 119.800 0.115 0.000 2.135 216 Q HA -0.212 4.130 4.340 0.002 0.000 0.204 216 Q C 2.433 178.480 176.000 0.078 0.000 0.981 216 Q CA 2.278 58.174 55.803 0.155 0.000 0.856 216 Q CB -0.545 28.242 28.738 0.081 0.000 0.902 216 Q HN 0.506 nan 8.270 nan 0.000 0.425 217 S N -0.786 114.895 115.700 -0.032 0.000 2.402 217 S HA -0.068 4.403 4.470 0.002 0.000 0.229 217 S C 1.048 175.647 174.600 -0.001 0.000 1.021 217 S CA 1.113 59.270 58.200 -0.072 0.000 0.974 217 S CB -0.042 63.046 63.200 -0.186 0.000 0.800 217 S HN 0.466 nan 8.310 nan 0.000 0.484 218 K N 0.597 121.037 120.400 0.067 0.000 2.440 218 K HA 0.263 4.584 4.320 0.002 0.000 0.206 218 K C 1.251 177.870 176.600 0.032 0.000 1.025 218 K CA -0.025 56.306 56.287 0.073 0.000 1.135 218 K CB 0.558 33.134 32.500 0.126 0.000 0.856 218 K HN 0.190 nan 8.250 nan 0.000 0.502 219 V N 1.230 121.194 119.914 0.082 0.000 2.392 219 V HA -0.226 3.895 4.120 0.002 0.000 0.249 219 V C 1.699 177.707 176.094 -0.144 0.000 1.059 219 V CA 1.729 64.052 62.300 0.038 0.000 1.051 219 V CB -0.126 31.875 31.823 0.296 0.000 0.658 219 V HN 0.381 nan 8.190 nan 0.000 0.455 220 L N -0.642 120.537 121.223 -0.073 0.000 2.217 220 L HA -0.066 4.275 4.340 0.002 0.000 0.211 220 L C 2.563 179.323 176.870 -0.182 0.000 1.107 220 L CA 1.392 56.181 54.840 -0.085 0.000 0.783 220 L CB -0.467 41.577 42.059 -0.024 0.000 0.919 220 L HN 0.300 nan 8.230 nan 0.000 0.442 221 S N 0.027 115.614 115.700 -0.189 0.000 2.387 221 S HA -0.074 4.397 4.470 0.002 0.000 0.226 221 S C 1.994 176.430 174.600 -0.273 0.000 1.026 221 S CA 1.166 59.258 58.200 -0.181 0.000 0.972 221 S CB -0.249 62.888 63.200 -0.106 0.000 0.814 221 S HN 0.589 nan 8.310 nan 0.000 0.477 222 G N 0.747 109.241 108.800 -0.509 0.000 2.403 222 G HA2 0.070 4.031 3.960 0.002 0.000 0.216 222 G HA3 0.070 4.031 3.960 0.002 0.000 0.216 222 G C 1.242 175.855 174.900 -0.478 0.000 1.154 222 G CA 0.775 45.451 45.100 -0.707 0.000 0.784 222 G HN 0.552 nan 8.290 nan 0.000 0.538 223 G N -0.058 108.349 108.800 -0.654 0.000 2.887 223 G HA2 0.041 4.002 3.960 0.002 0.000 0.211 223 G HA3 0.041 4.002 3.960 0.002 0.000 0.211 223 G C 1.457 175.531 174.900 -1.375 0.000 1.152 223 G CA 0.766 45.061 45.100 -1.342 0.000 0.769 223 G HN 0.484 nan 8.290 nan 0.000 0.541 224 K N -0.102 119.908 120.400 -0.650 0.000 2.044 224 K HA -0.248 4.074 4.320 0.002 0.000 0.210 224 K C 1.999 178.452 176.600 -0.245 0.000 1.049 224 K CA 1.511 57.604 56.287 -0.323 0.000 0.927 224 K CB -0.399 32.005 32.500 -0.161 0.000 0.713 224 K HN 0.324 nan 8.250 nan 0.000 0.443 225 Y N 0.983 121.093 120.300 -0.316 0.000 2.181 225 Y HA -0.236 4.315 4.550 0.002 0.000 0.288 225 Y C 2.030 177.788 175.900 -0.236 0.000 1.146 225 Y CA 1.594 59.563 58.100 -0.219 0.000 1.164 225 Y CB -0.251 38.104 38.460 -0.176 0.000 0.982 225 Y HN 0.170 nan 8.280 nan 0.000 0.515 226 L N -0.615 120.475 121.223 -0.222 0.000 2.017 226 L HA -0.181 4.160 4.340 0.002 0.000 0.208 226 L C 1.995 178.717 176.870 -0.246 0.000 1.073 226 L CA 1.831 56.506 54.840 -0.274 0.000 0.745 226 L CB -1.176 40.703 42.059 -0.301 0.000 0.894 226 L HN 0.182 nan 8.230 nan 0.000 0.432 227 F N 0.158 119.957 119.950 -0.252 0.000 2.171 227 F HA -0.152 4.376 4.527 0.002 0.000 0.300 227 F C 2.955 178.644 175.800 -0.186 0.000 1.090 227 F CA 1.225 59.085 58.000 -0.234 0.000 1.293 227 F CB -1.693 37.160 39.000 -0.245 0.000 1.013 227 F HN 0.224 nan 8.300 nan 0.000 0.486 228 E N 0.292 120.471 120.200 -0.035 0.000 2.072 228 E HA -0.056 4.295 4.350 0.002 0.000 0.191 228 E C 1.435 177.965 176.600 -0.116 0.000 0.985 228 E CA 0.574 56.922 56.400 -0.085 0.000 0.801 228 E CB -0.741 28.870 29.700 -0.150 0.000 0.750 228 E HN 0.088 nan 8.360 nan 0.000 0.452 232 E N 1.932 122.226 120.200 0.156 0.000 2.478 232 E HA -0.083 4.268 4.350 0.002 0.000 0.198 232 E C 0.302 176.951 176.600 0.081 0.000 1.046 232 E CA 0.724 57.190 56.400 0.109 0.000 0.870 232 E CB 0.172 29.942 29.700 0.116 0.000 0.818 232 E HN 0.239 nan 8.360 nan 0.000 0.527 233 R N -0.460 120.103 120.500 0.104 0.000 2.771 233 R HA 0.286 4.628 4.340 0.002 0.000 0.274 233 R C -0.659 175.637 176.300 -0.007 0.000 0.987 233 R CA -0.696 55.385 56.100 -0.032 0.000 0.908 233 R CB 1.041 31.194 30.300 -0.245 0.000 1.213 233 R HN -0.294 nan 8.270 nan 0.000 0.468 234 D N 0.847 121.219 120.400 -0.047 0.000 2.395 234 D HA 0.123 4.764 4.640 0.002 0.000 0.226 234 D C -0.474 175.805 176.300 -0.035 0.000 1.146 234 D CA -0.038 53.947 54.000 -0.025 0.000 0.830 234 D CB 0.338 41.121 40.800 -0.029 0.000 0.958 234 D HN 0.516 nan 8.370 nan 0.000 0.501 235 R N -1.903 118.559 120.500 -0.063 0.000 2.781 235 R HA 0.649 4.990 4.340 0.002 0.000 0.269 235 R C -3.062 173.205 176.300 -0.054 0.000 1.025 235 R CA -1.660 54.402 56.100 -0.064 0.000 0.914 235 R CB 0.345 30.584 30.300 -0.100 0.000 1.236 235 R HN -0.288 nan 8.270 nan 0.000 0.465 236 P HA 0.148 nan 4.420 nan 0.000 0.274 236 P C -1.265 176.075 177.300 0.066 0.000 1.246 236 P CA -0.319 62.841 63.100 0.101 0.000 0.795 236 P CB 0.306 32.032 31.700 0.044 0.000 1.006 237 W N -0.150 121.187 121.300 0.063 0.000 2.606 237 W HA 0.425 5.086 4.660 0.002 0.000 0.332 237 W C 0.654 177.253 176.519 0.133 0.000 1.052 237 W CA -0.093 57.309 57.345 0.095 0.000 1.223 237 W CB 0.562 30.098 29.460 0.127 0.000 1.383 237 W HN 0.281 nan 8.180 nan 0.000 0.524 241 E N 1.127 121.438 120.200 0.185 0.000 2.077 241 E HA -0.025 4.327 4.350 0.002 0.000 0.193 241 E C 0.453 177.239 176.600 0.311 0.000 0.989 241 E CA 0.867 57.388 56.400 0.203 0.000 0.800 241 E CB 0.328 30.205 29.700 0.296 0.000 0.746 241 E HN 0.303 nan 8.360 nan 0.000 0.452 245 E N 1.985 122.223 120.200 0.064 0.000 2.324 245 E HA 0.117 4.468 4.350 0.002 0.000 0.271 245 E C 1.205 177.844 176.600 0.064 0.000 1.028 245 E CA 0.620 57.085 56.400 0.108 0.000 0.890 245 E CB 0.944 30.737 29.700 0.155 0.000 1.004 245 E HN 0.050 nan 8.360 nan 0.000 0.431 246 S N 5.035 120.774 115.700 0.064 0.000 2.382 246 S HA -0.202 4.269 4.470 0.002 0.000 0.228 246 S C 1.522 176.162 174.600 0.066 0.000 1.027 246 S CA 0.950 59.182 58.200 0.054 0.000 0.991 246 S CB -0.143 63.086 63.200 0.049 0.000 0.823 246 S HN 0.613 nan 8.310 nan 0.000 0.469 247 R N 0.600 121.145 120.500 0.074 0.000 2.285 247 R HA 0.223 4.564 4.340 0.002 0.000 0.213 247 R C 1.160 177.564 176.300 0.172 0.000 1.068 247 R CA 0.785 56.953 56.100 0.112 0.000 1.004 247 R CB -0.386 29.946 30.300 0.054 0.000 0.873 247 R HN 0.461 nan 8.270 nan 0.000 0.467 248 L N -0.673 120.607 121.223 0.095 0.000 2.728 248 L HA 0.089 4.430 4.340 0.002 0.000 0.238 248 L C 1.911 178.808 176.870 0.046 0.000 1.143 248 L CA -0.022 54.867 54.840 0.083 0.000 0.937 248 L CB 0.347 42.406 42.059 0.000 0.000 1.225 248 L HN 0.049 nan 8.230 nan 0.000 0.507 249 T N 0.117 114.699 114.554 0.047 0.000 2.699 249 T HA -0.187 4.164 4.350 0.002 0.000 0.268 249 T C 1.689 176.398 174.700 0.016 0.000 1.036 249 T CA 1.633 63.751 62.100 0.029 0.000 1.147 249 T CB 0.062 68.949 68.868 0.031 0.000 0.862 249 T HN 0.279 nan 8.240 nan 0.000 0.446 250 E N 0.527 120.731 120.200 0.007 0.000 2.418 250 E HA 0.069 4.420 4.350 0.002 0.000 0.197 250 E C 1.800 178.383 176.600 -0.028 0.000 1.026 250 E CA 0.462 56.852 56.400 -0.016 0.000 0.862 250 E CB -0.078 29.597 29.700 -0.041 0.000 0.799 250 E HN 0.518 nan 8.360 nan 0.000 0.518 251 L N -0.015 121.197 121.223 -0.018 0.000 2.640 251 L HA 0.109 4.450 4.340 0.002 0.000 0.230 251 L C 1.927 178.787 176.870 -0.016 0.000 1.123 251 L CA -0.034 54.792 54.840 -0.024 0.000 0.900 251 L CB 0.184 42.236 42.059 -0.011 0.000 1.146 251 L HN -0.069 nan 8.230 nan 0.000 0.484 252 K N 0.120 120.517 120.400 -0.005 0.000 2.074 252 K HA -0.179 4.142 4.320 0.002 0.000 0.209 252 K C 1.944 178.543 176.600 -0.002 0.000 1.048 252 K CA 1.331 57.619 56.287 0.002 0.000 0.926 252 K CB -0.206 32.303 32.500 0.015 0.000 0.713 252 K HN 0.115 nan 8.250 nan 0.000 0.444 253 V N 1.523 121.433 119.914 -0.007 0.000 2.626 253 V HA -0.188 3.933 4.120 0.002 0.000 0.252 253 V C 1.120 177.200 176.094 -0.022 0.000 1.067 253 V CA 1.680 63.974 62.300 -0.010 0.000 1.081 253 V CB -0.228 31.587 31.823 -0.012 0.000 0.686 253 V HN 0.293 nan 8.190 nan 0.000 0.468 254 D N -1.478 118.902 120.400 -0.033 0.000 2.469 254 D HA 0.123 4.764 4.640 0.002 0.000 0.213 254 D C 1.613 177.885 176.300 -0.046 0.000 1.135 254 D CA -0.172 53.798 54.000 -0.049 0.000 0.834 254 D CB 1.052 41.809 40.800 -0.071 0.000 1.009 254 D HN 0.227 nan 8.370 nan 0.000 0.507 255 L N 1.476 122.677 121.223 -0.035 0.000 2.046 255 L HA -0.017 4.324 4.340 0.002 0.000 0.208 255 L C 2.333 179.166 176.870 -0.061 0.000 1.077 255 L CA 1.842 56.657 54.840 -0.042 0.000 0.747 255 L CB -0.964 41.070 42.059 -0.043 0.000 0.896 255 L HN 0.064 nan 8.230 nan 0.000 0.432 256 G N -1.932 106.839 108.800 -0.048 0.000 2.446 256 G HA2 -0.271 3.690 3.960 0.002 0.000 0.217 256 G HA3 -0.271 3.690 3.960 0.002 0.000 0.217 256 G C 1.614 176.488 174.900 -0.044 0.000 1.168 256 G CA 1.015 46.087 45.100 -0.048 0.000 0.771 256 G HN 0.476 nan 8.290 nan 0.000 0.551 257 S N 0.362 116.037 115.700 -0.042 0.000 2.406 257 S HA 0.068 4.539 4.470 0.002 0.000 0.228 257 S C 2.285 176.841 174.600 -0.073 0.000 1.020 257 S CA 0.540 58.714 58.200 -0.043 0.000 0.965 257 S CB -0.163 62.999 63.200 -0.064 0.000 0.798 257 S HN 0.293 nan 8.310 nan 0.000 0.488 258 L N 0.927 122.083 121.223 -0.113 0.000 2.027 258 L HA -0.068 4.273 4.340 0.002 0.000 0.206 258 L C 2.364 179.116 176.870 -0.197 0.000 1.074 258 L CA 0.921 55.618 54.840 -0.239 0.000 0.745 258 L CB -0.645 41.353 42.059 -0.102 0.000 0.898 258 L HN 0.194 nan 8.230 nan 0.000 0.433 259 V N 0.104 120.002 119.914 -0.027 0.000 2.343 259 V HA -0.336 3.786 4.120 0.002 0.000 0.247 259 V C 2.150 178.275 176.094 0.051 0.000 1.051 259 V CA 2.211 64.530 62.300 0.030 0.000 1.036 259 V CB -0.466 31.220 31.823 -0.228 0.000 0.654 259 V HN 0.524 nan 8.190 nan 0.000 0.451 260 D N -0.744 119.671 120.400 0.024 0.000 2.123 260 D HA -0.255 4.386 4.640 0.002 0.000 0.196 260 D C 1.947 178.310 176.300 0.105 0.000 0.992 260 D CA 1.470 55.515 54.000 0.075 0.000 0.833 260 D CB -0.157 40.686 40.800 0.072 0.000 0.954 260 D HN 0.381 nan 8.370 nan 0.000 0.455 261 F N -0.223 119.674 119.950 -0.089 0.000 2.113 261 F HA -0.080 4.448 4.527 0.002 0.000 0.297 261 F C 1.656 177.461 175.800 0.008 0.000 1.103 261 F CA 1.186 59.126 58.000 -0.100 0.000 1.248 261 F CB -0.401 38.449 39.000 -0.250 0.000 0.999 261 F HN -0.056 nan 8.300 nan 0.000 0.475 262 F N 0.468 120.537 119.950 0.198 0.000 2.269 262 F HA -0.133 4.395 4.527 0.002 0.000 0.301 262 F C 2.292 178.092 175.800 0.000 0.000 1.082 262 F CA 0.877 58.945 58.000 0.113 0.000 1.360 262 F CB -1.181 37.988 39.000 0.282 0.000 1.041 262 F HN 0.012 nan 8.300 nan 0.000 0.512 263 I N -0.394 120.282 120.570 0.176 0.000 2.252 263 I HA -0.247 3.924 4.170 0.002 0.000 0.245 263 I C 2.366 178.499 176.117 0.027 0.000 1.102 263 I CA 1.167 62.531 61.300 0.108 0.000 1.385 263 I CB -0.341 37.737 38.000 0.131 0.000 1.064 263 I HN -0.000 nan 8.210 nan 0.000 0.414 264 R N 0.512 120.991 120.500 -0.035 0.000 2.189 264 R HA -0.061 4.280 4.340 0.002 0.000 0.218 264 R C 1.521 177.737 176.300 -0.139 0.000 1.074 264 R CA 0.645 56.695 56.100 -0.084 0.000 0.991 264 R CB 0.039 30.275 30.300 -0.106 0.000 0.883 264 R HN 0.151 nan 8.270 nan 0.000 0.457 265 K N -0.642 119.646 120.400 -0.187 0.000 2.374 265 K HA 0.143 4.464 4.320 0.002 0.000 0.196 265 K C 0.861 177.428 176.600 -0.055 0.000 1.023 265 K CA 0.586 56.780 56.287 -0.155 0.000 1.103 265 K CB 1.036 33.415 32.500 -0.202 0.000 0.848 265 K HN 0.338 nan 8.250 nan 0.000 0.528 266 G N 1.479 110.259 108.800 -0.034 0.000 2.143 266 G HA2 -0.253 3.709 3.960 0.002 0.000 0.249 266 G HA3 -0.253 3.709 3.960 0.002 0.000 0.249 266 G C 0.672 175.536 174.900 -0.059 0.000 0.981 266 G CA 0.329 45.409 45.100 -0.032 0.000 0.665 266 G HN 0.330 nan 8.290 nan 0.000 0.528 267 L N -0.785 120.406 121.223 -0.054 0.000 2.513 267 L HA 0.497 4.838 4.340 0.002 0.000 0.222 267 L C 1.128 177.832 176.870 -0.277 0.000 1.096 267 L CA 0.417 55.128 54.840 -0.216 0.000 0.857 267 L CB 0.272 42.191 42.059 -0.232 0.000 1.026 267 L HN 0.266 nan 8.230 nan 0.000 0.469 268 I N -0.326 120.212 120.570 -0.054 0.000 2.582 268 I HA 0.293 4.464 4.170 0.002 0.000 0.292 268 I C -0.261 175.886 176.117 0.051 0.000 1.066 268 I CA -0.597 60.712 61.300 0.014 0.000 1.053 268 I CB 2.685 40.783 38.000 0.164 0.000 1.241 268 I HN -0.046 nan 8.210 nan 0.000 0.421 269 R N 6.477 127.004 120.500 0.045 0.000 2.255 269 R HA 0.568 4.910 4.340 0.002 0.000 0.326 269 R C -1.151 175.165 176.300 0.026 0.000 0.986 269 R CA -0.509 55.607 56.100 0.027 0.000 0.847 269 R CB 1.326 31.622 30.300 -0.007 0.000 1.111 269 R HN 0.637 nan 8.270 nan 0.000 0.452 270 I N 4.220 124.782 120.570 -0.014 0.000 2.353 270 I HA 0.309 4.480 4.170 0.002 0.000 0.293 270 I C -0.713 175.211 176.117 -0.321 0.000 0.992 270 I CA 0.086 61.275 61.300 -0.185 0.000 1.268 270 I CB 1.136 39.072 38.000 -0.106 0.000 1.387 270 I HN 0.912 nan 8.210 nan 0.000 0.478 271 S N 5.517 120.895 115.700 -0.538 0.000 2.720 271 S HA 0.640 5.111 4.470 0.002 0.000 0.287 271 S C -1.456 172.682 174.600 -0.769 0.000 1.168 271 S CA -0.712 57.193 58.200 -0.492 0.000 0.832 271 S CB 1.616 64.708 63.200 -0.181 0.000 1.166 271 S HN 0.502 nan 8.310 nan 0.000 0.493 272 Y N -0.004 120.253 120.300 -0.071 0.000 2.386 272 Y HA 0.544 5.096 4.550 0.002 0.000 0.334 272 Y C -0.381 175.495 175.900 -0.040 0.000 1.002 272 Y CA -0.622 57.443 58.100 -0.059 0.000 1.068 272 Y CB 2.193 40.629 38.460 -0.040 0.000 1.203 272 Y HN 0.631 nan 8.280 nan 0.000 0.443 273 Q N 3.030 122.886 119.800 0.094 0.000 2.339 273 Q HA 0.414 4.755 4.340 0.002 0.000 0.268 273 Q C -0.739 175.292 176.000 0.052 0.000 1.027 273 Q CA -0.870 54.964 55.803 0.051 0.000 0.759 273 Q CB 2.655 31.402 28.738 0.014 0.000 1.244 273 Q HN 0.581 nan 8.270 nan 0.000 0.464 274 R N 1.530 122.056 120.500 0.043 0.000 2.308 274 R HA 0.238 4.579 4.340 0.002 0.000 0.305 274 R C -0.625 175.688 176.300 0.022 0.000 1.053 274 R CA -0.041 56.078 56.100 0.032 0.000 0.957 274 R CB 0.788 31.102 30.300 0.022 0.000 1.022 274 R HN 0.425 nan 8.270 nan 0.000 0.461 275 T N 5.239 119.806 114.554 0.020 0.000 2.853 275 T HA 0.049 4.401 4.350 0.002 0.000 0.298 275 T C -0.060 174.647 174.700 0.011 0.000 0.978 275 T CA -0.040 62.069 62.100 0.015 0.000 1.152 275 T CB 0.424 69.302 68.868 0.017 0.000 0.914 275 T HN 0.421 nan 8.240 nan 0.000 0.539 276 K N 2.069 122.473 120.400 0.008 0.000 2.484 276 K HA 0.242 4.564 4.320 0.002 0.000 0.280 276 K C 1.438 178.041 176.600 0.005 0.000 1.013 276 K CA 0.815 57.105 56.287 0.005 0.000 1.029 276 K CB 0.215 32.717 32.500 0.003 0.000 0.902 276 K HN 0.957 nan 8.250 nan 0.000 0.481 277 G N 2.074 110.877 108.800 0.004 0.000 2.176 277 G HA2 -0.263 3.699 3.960 0.002 0.000 0.253 277 G HA3 -0.263 3.699 3.960 0.002 0.000 0.253 277 G C -0.023 174.879 174.900 0.004 0.000 0.979 277 G CA -0.048 45.054 45.100 0.004 0.000 0.641 277 G HN 0.453 nan 8.290 nan 0.000 0.530 278 L N -1.296 119.930 121.223 0.005 0.000 2.283 278 L HA 0.732 5.073 4.340 0.002 0.000 0.259 278 L C 1.563 178.437 176.870 0.006 0.000 1.027 278 L CA -0.498 54.345 54.840 0.006 0.000 0.828 278 L CB 1.721 43.785 42.059 0.008 0.000 1.380 278 L HN 0.057 nan 8.230 nan 0.000 0.425 279 G N -0.172 108.631 108.800 0.005 0.000 2.662 279 G HA2 0.033 3.994 3.960 0.002 0.000 0.212 279 G HA3 0.033 3.994 3.960 0.002 0.000 0.212 279 G C 0.311 175.214 174.900 0.005 0.000 1.141 279 G CA 0.118 45.219 45.100 0.002 0.000 0.797 279 G HN 0.216 nan 8.290 nan 0.000 0.531 280 V N 1.270 121.190 119.914 0.011 0.000 2.637 280 V HA 0.283 4.404 4.120 0.002 0.000 0.296 280 V C -0.546 175.564 176.094 0.028 0.000 1.046 280 V CA -0.271 62.040 62.300 0.018 0.000 1.066 280 V CB 1.102 32.937 31.823 0.020 0.000 0.968 280 V HN 0.389 nan 8.190 nan 0.000 0.483 281 E N 5.563 125.788 120.200 0.041 0.000 2.183 281 E HA 0.459 4.811 4.350 0.002 0.000 0.271 281 E C -1.367 175.287 176.600 0.090 0.000 0.919 281 E CA -0.857 55.585 56.400 0.070 0.000 0.781 281 E CB 1.898 31.656 29.700 0.096 0.000 1.140 281 E HN 0.409 nan 8.360 nan 0.000 0.402 282 L N 2.651 123.921 121.223 0.078 0.000 2.292 282 L HA 0.232 4.573 4.340 0.002 0.000 0.284 282 L C -0.424 176.470 176.870 0.041 0.000 1.065 282 L CA -0.561 54.319 54.840 0.067 0.000 0.806 282 L CB 1.401 43.490 42.059 0.051 0.000 1.175 282 L HN 0.343 nan 8.230 nan 0.000 0.431 283 V N 2.144 122.064 119.914 0.010 0.000 2.614 283 V HA 0.529 4.650 4.120 0.002 0.000 0.291 283 V C 0.547 176.410 176.094 -0.384 0.000 1.049 283 V CA -0.406 61.755 62.300 -0.231 0.000 1.038 283 V CB 0.976 32.691 31.823 -0.181 0.000 0.980 283 V HN 0.952 nan 8.190 nan 0.000 0.481 284 T N 1.725 115.903 114.554 -0.627 0.000 2.906 284 T HA 0.760 5.111 4.350 0.002 0.000 0.295 284 T C -1.296 172.999 174.700 -0.675 0.000 1.061 284 T CA -0.702 61.122 62.100 -0.460 0.000 1.000 284 T CB 1.640 70.410 68.868 -0.164 0.000 1.103 284 T HN 0.353 nan 8.240 nan 0.000 0.486 285 Y N -0.169 120.176 120.300 0.075 0.000 2.442 285 Y HA 0.745 5.296 4.550 0.002 0.000 0.344 285 Y C 0.100 176.082 175.900 0.136 0.000 0.976 285 Y CA -0.951 57.193 58.100 0.073 0.000 1.040 285 Y CB 2.389 40.895 38.460 0.076 0.000 1.228 285 Y HN 0.908 nan 8.280 nan 0.000 0.451 286 E N 3.713 124.045 120.200 0.221 0.000 2.321 286 E HA 0.440 4.791 4.350 0.002 0.000 0.278 286 E C -3.043 173.588 176.600 0.052 0.000 0.902 286 E CA -2.698 53.800 56.400 0.162 0.000 0.758 286 E CB 2.485 32.242 29.700 0.096 0.000 1.213 286 E HN 0.221 nan 8.360 nan 0.000 0.426 287 P HA 0.051 nan 4.420 nan 0.000 0.271 287 P C -0.576 176.618 177.300 -0.177 0.000 1.216 287 P CA -0.293 62.689 63.100 -0.196 0.000 0.771 287 P CB 0.729 32.276 31.700 -0.255 0.000 0.864 288 V N 3.513 123.284 119.914 -0.238 0.000 2.732 288 V HA 0.532 4.653 4.120 0.002 0.000 0.297 288 V C 1.137 177.120 176.094 -0.186 0.000 1.060 288 V CA 0.929 63.128 62.300 -0.169 0.000 1.038 288 V CB 0.182 31.917 31.823 -0.147 0.000 1.003 288 V HN 0.876 nan 8.190 nan 0.000 0.481 289 V N 0.000 119.841 119.914 -0.121 0.000 2.409 289 V HA 0.000 4.121 4.120 0.002 0.000 0.244 289 V CA 0.000 62.238 62.300 -0.103 0.000 1.235 289 V CB 0.000 31.749 31.823 -0.123 0.000 1.184 289 V HN 0.000 nan 8.190 nan 0.000 0.556