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 1s3k_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG VVQPGRSLRL ScSTSGFTFS DYYMYWVRQA PGKGLEWVAY DATA SEQUENCE MSNVGAITDY PDTVKGRFTI SRDNSKNTLF LQMDSLRPED TGVYFcARGT DATA SEQUENCE RDGSWFAYWG QGTPVTVSSA STKGPSVFPL APXXXXXXXG TAALGcLVKD DATA SEQUENCE YFPQPVTVSW NSGALTSGVH TFPAVLQSSG LYSLSSVVTV PSSSLGTQTY DATA SEQUENCE IcNVNHKPSN TKVDKKVEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.604 176.600 0.006 0.000 1.382 1 E CA 0.000 56.411 56.400 0.019 0.000 0.976 1 E CB 0.000 29.724 29.700 0.041 0.000 0.812 2 V N 1.612 121.485 119.914 -0.067 0.000 2.529 2 V HA 0.117 4.209 4.120 -0.046 0.000 0.292 2 V C -0.152 175.950 176.094 0.014 0.000 1.028 2 V CA 0.474 62.706 62.300 -0.114 0.000 1.074 2 V CB 0.570 31.966 31.823 -0.712 0.000 0.958 2 V HN 0.535 nan 8.190 nan 0.000 0.481 3 Q N 4.806 124.665 119.800 0.098 0.000 2.323 3 Q HA 0.694 5.007 4.340 -0.046 0.000 0.271 3 Q C -1.438 174.643 176.000 0.135 0.000 1.048 3 Q CA -0.608 55.256 55.803 0.101 0.000 0.792 3 Q CB 2.742 31.519 28.738 0.064 0.000 1.280 3 Q HN 0.622 nan 8.270 nan 0.000 0.441 4 L N 2.288 123.587 121.223 0.126 0.000 2.409 4 L HA 0.674 4.987 4.340 -0.046 0.000 0.272 4 L C -1.047 175.880 176.870 0.096 0.000 0.980 4 L CA -1.006 53.902 54.840 0.113 0.000 0.826 4 L CB 2.048 44.181 42.059 0.123 0.000 1.268 4 L HN 0.305 nan 8.230 nan 0.000 0.407 5 V N 2.257 122.206 119.914 0.058 0.000 2.447 5 V HA 0.316 4.409 4.120 -0.046 0.000 0.292 5 V C -0.400 175.732 176.094 0.064 0.000 1.021 5 V CA -0.679 61.658 62.300 0.062 0.000 0.850 5 V CB 1.869 33.714 31.823 0.037 0.000 1.005 5 V HN 0.689 nan 8.190 nan 0.000 0.426 6 E N 2.655 122.917 120.200 0.103 0.000 2.319 6 E HA 0.769 5.092 4.350 -0.046 0.000 0.268 6 E C -0.006 176.662 176.600 0.114 0.000 1.050 6 E CA -0.269 56.227 56.400 0.159 0.000 0.878 6 E CB 1.592 31.444 29.700 0.252 0.000 1.066 6 E HN 0.838 nan 8.360 nan 0.000 0.406 7 S N -0.459 115.315 115.700 0.122 0.000 2.625 7 S HA 0.724 5.167 4.470 -0.046 0.000 0.271 7 S C 0.554 175.180 174.600 0.042 0.000 1.161 7 S CA -0.433 57.803 58.200 0.060 0.000 0.820 7 S CB 1.512 64.738 63.200 0.044 0.000 1.137 7 S HN 0.989 nan 8.310 nan 0.000 0.470 8 G N -0.315 108.483 108.800 -0.004 0.000 2.213 8 G HA2 0.033 3.965 3.960 -0.046 0.000 0.226 8 G HA3 0.033 3.965 3.960 -0.046 0.000 0.226 8 G C 0.670 175.515 174.900 -0.093 0.000 0.992 8 G CA 0.070 45.144 45.100 -0.042 0.000 0.632 8 G HN 1.652 nan 8.290 nan 0.000 0.511 9 G N 0.215 108.961 108.800 -0.089 0.000 2.491 9 G HA2 0.660 4.592 3.960 -0.046 0.000 0.238 9 G HA3 0.660 4.592 3.960 -0.046 0.000 0.238 9 G C 0.525 175.359 174.900 -0.111 0.000 1.277 9 G CA 0.848 45.876 45.100 -0.120 0.000 0.851 9 G HN 1.547 nan 8.290 nan 0.000 0.573 10 G N -1.227 107.501 108.800 -0.120 0.000 2.554 10 G HA2 0.501 4.433 3.960 -0.046 0.000 0.306 10 G HA3 0.501 4.433 3.960 -0.046 0.000 0.306 10 G C -1.550 173.296 174.900 -0.089 0.000 1.320 10 G CA -0.480 44.558 45.100 -0.103 0.000 0.800 10 G HN 0.941 nan 8.290 nan 0.000 0.481 11 V N 0.303 120.177 119.914 -0.067 0.000 2.383 11 V HA 0.645 4.737 4.120 -0.046 0.000 0.275 11 V C -0.062 176.026 176.094 -0.010 0.000 1.036 11 V CA -0.606 61.676 62.300 -0.030 0.000 0.889 11 V CB 0.812 32.633 31.823 -0.004 0.000 0.985 11 V HN 0.844 nan 8.190 nan 0.000 0.459 12 V N 5.233 125.147 119.914 -0.001 0.000 2.876 12 V HA 0.517 4.610 4.120 -0.046 0.000 0.312 12 V C -0.350 175.758 176.094 0.023 0.000 1.085 12 V CA -0.519 61.779 62.300 -0.004 0.000 0.945 12 V CB 2.359 34.157 31.823 -0.042 0.000 1.017 12 V HN 0.976 nan 8.190 nan 0.000 0.428 13 Q N 5.255 125.067 119.800 0.021 0.000 2.340 13 Q HA 0.358 4.670 4.340 -0.046 0.000 0.249 13 Q C -2.414 173.599 176.000 0.022 0.000 0.957 13 Q CA -1.491 54.329 55.803 0.029 0.000 0.882 13 Q CB 0.977 29.728 28.738 0.022 0.000 1.235 13 Q HN 0.553 nan 8.270 nan 0.000 0.439 14 P HA -0.104 nan 4.420 nan 0.000 0.265 14 P C 0.460 177.770 177.300 0.017 0.000 1.187 14 P CA 1.229 64.347 63.100 0.029 0.000 0.766 14 P CB 0.429 32.148 31.700 0.032 0.000 0.820 15 G N 1.384 110.194 108.800 0.017 0.000 2.253 15 G HA2 -0.223 3.710 3.960 -0.046 0.000 0.251 15 G HA3 -0.223 3.710 3.960 -0.046 0.000 0.251 15 G C 0.546 175.444 174.900 -0.003 0.000 0.998 15 G CA -0.286 44.819 45.100 0.008 0.000 0.621 15 G HN 0.487 nan 8.290 nan 0.000 0.524 16 R N 0.606 121.101 120.500 -0.008 0.000 2.571 16 R HA 0.739 5.052 4.340 -0.046 0.000 0.259 16 R C 0.189 176.463 176.300 -0.044 0.000 1.226 16 R CA 0.123 56.208 56.100 -0.025 0.000 1.157 16 R CB 0.276 30.561 30.300 -0.026 0.000 1.220 16 R HN 0.273 nan 8.270 nan 0.000 0.605 17 S N -0.217 115.444 115.700 -0.065 0.000 2.600 17 S HA 0.672 5.114 4.470 -0.046 0.000 0.300 17 S C -1.044 173.475 174.600 -0.134 0.000 1.087 17 S CA -0.646 57.492 58.200 -0.103 0.000 0.965 17 S CB 1.766 64.908 63.200 -0.096 0.000 1.089 17 S HN 0.308 nan 8.310 nan 0.000 0.496 18 L N 1.668 122.772 121.223 -0.199 0.000 2.472 18 L HA 0.604 4.917 4.340 -0.046 0.000 0.260 18 L C -0.971 175.738 176.870 -0.270 0.000 0.963 18 L CA -0.369 54.338 54.840 -0.223 0.000 0.829 18 L CB 2.001 43.900 42.059 -0.266 0.000 1.348 18 L HN 0.723 nan 8.230 nan 0.000 0.408 19 R N 4.437 124.811 120.500 -0.211 0.000 2.409 19 R HA 0.732 5.044 4.340 -0.046 0.000 0.313 19 R C -1.660 174.551 176.300 -0.148 0.000 0.953 19 R CA -0.546 55.441 56.100 -0.188 0.000 0.849 19 R CB 0.925 31.148 30.300 -0.127 0.000 1.171 19 R HN 0.710 nan 8.270 nan 0.000 0.458 20 L N 2.408 123.506 121.223 -0.209 0.000 2.360 20 L HA 0.545 4.857 4.340 -0.046 0.000 0.271 20 L C -0.136 176.828 176.870 0.156 0.000 1.057 20 L CA -0.766 53.988 54.840 -0.143 0.000 0.803 20 L CB 2.026 43.793 42.059 -0.487 0.000 1.207 20 L HN 0.651 nan 8.230 nan 0.000 0.445 21 S N 0.191 116.046 115.700 0.259 0.000 2.570 21 S HA 0.506 4.949 4.470 -0.046 0.000 0.286 21 S C -1.324 173.428 174.600 0.254 0.000 1.099 21 S CA -0.555 57.806 58.200 0.267 0.000 0.913 21 S CB 2.192 65.522 63.200 0.216 0.000 1.085 21 S HN 0.695 nan 8.310 nan 0.000 0.480 22 c N 2.861 121.492 118.600 0.051 0.000 2.478 22 c HA 0.672 5.215 4.570 -0.046 0.000 0.334 22 c C -0.274 173.723 174.090 -0.157 0.000 1.106 22 c CA -0.407 55.907 56.329 -0.025 0.000 1.363 22 c CB -0.516 41.897 42.510 -0.163 0.000 1.941 22 c HN 0.830 nan 8.230 nan 0.000 0.436 23 S N 3.722 119.352 115.700 -0.117 0.000 2.499 23 S HA 0.700 5.142 4.470 -0.046 0.000 0.279 23 S C 0.274 174.788 174.600 -0.144 0.000 1.219 23 S CA -0.222 57.871 58.200 -0.177 0.000 1.062 23 S CB 1.327 64.459 63.200 -0.113 0.000 0.978 23 S HN 0.976 nan 8.310 nan 0.000 0.489 24 T N -0.423 113.984 114.554 -0.244 0.000 2.930 24 T HA 0.870 5.192 4.350 -0.046 0.000 0.290 24 T C -0.522 174.035 174.700 -0.237 0.000 1.052 24 T CA -0.760 61.256 62.100 -0.141 0.000 1.017 24 T CB 1.648 70.490 68.868 -0.043 0.000 1.137 24 T HN 0.719 nan 8.240 nan 0.000 0.511 25 S N -0.888 114.725 115.700 -0.145 0.000 2.587 25 S HA 0.688 5.130 4.470 -0.046 0.000 0.269 25 S C 0.633 175.207 174.600 -0.043 0.000 1.154 25 S CA -0.099 57.998 58.200 -0.172 0.000 0.824 25 S CB 0.899 64.044 63.200 -0.093 0.000 1.118 25 S HN 2.498 nan 8.310 nan 0.000 0.462 26 G N 0.108 108.875 108.800 -0.055 0.000 2.175 26 G HA2 -0.025 3.908 3.960 -0.046 0.000 0.244 26 G HA3 -0.025 3.908 3.960 -0.046 0.000 0.244 26 G C -0.195 174.794 174.900 0.148 0.000 0.982 26 G CA 0.643 45.773 45.100 0.051 0.000 0.641 26 G HN 2.066 nan 8.290 nan 0.000 0.527 27 F N -2.168 117.737 119.950 -0.074 0.000 2.741 27 F HA 0.730 5.230 4.527 -0.046 0.000 0.313 27 F C -0.211 175.621 175.800 0.053 0.000 1.153 27 F CA -0.989 56.983 58.000 -0.047 0.000 0.931 27 F CB 0.547 39.428 39.000 -0.198 0.000 1.335 27 F HN -0.019 nan 8.300 nan 0.000 0.460 28 T N 3.206 117.894 114.554 0.222 0.000 2.987 28 T HA 0.099 4.422 4.350 -0.046 0.000 0.288 28 T C 0.725 175.571 174.700 0.242 0.000 0.981 28 T CA 0.038 62.224 62.100 0.143 0.000 1.031 28 T CB -0.540 68.434 68.868 0.176 0.000 0.976 28 T HN 0.581 nan 8.240 nan 0.000 0.612 29 F N 3.571 123.369 119.950 -0.252 0.000 2.115 29 F HA -0.232 4.267 4.527 -0.045 0.000 0.300 29 F C 2.477 178.335 175.800 0.098 0.000 1.092 29 F CA 2.099 60.016 58.000 -0.137 0.000 1.245 29 F CB -0.336 38.483 39.000 -0.302 0.000 0.995 29 F HN 0.562 nan 8.300 nan 0.000 0.481 30 S N -1.340 114.427 115.700 0.110 0.000 2.547 30 S HA -0.122 4.321 4.470 -0.046 0.000 0.235 30 S C 1.342 175.925 174.600 -0.029 0.000 0.980 30 S CA 1.128 59.331 58.200 0.005 0.000 0.941 30 S CB -0.431 62.800 63.200 0.051 0.000 0.763 30 S HN 0.417 nan 8.310 nan 0.000 0.532 31 D N -0.226 120.195 120.400 0.034 0.000 2.367 31 D HA 0.222 4.834 4.640 -0.046 0.000 0.207 31 D C -0.642 175.530 176.300 -0.213 0.000 1.034 31 D CA 0.337 54.284 54.000 -0.089 0.000 0.861 31 D CB 0.156 40.876 40.800 -0.134 0.000 0.943 31 D HN 0.457 nan 8.370 nan 0.000 0.515 32 Y N -0.417 119.845 120.300 -0.064 0.000 2.409 32 Y HA 0.310 4.833 4.550 -0.045 0.000 0.339 32 Y C -0.007 175.798 175.900 -0.159 0.000 1.033 32 Y CA -1.137 56.921 58.100 -0.070 0.000 1.094 32 Y CB 0.791 39.228 38.460 -0.038 0.000 1.210 32 Y HN -0.207 nan 8.280 nan 0.000 0.456 33 Y N 2.759 122.958 120.300 -0.168 0.000 2.397 33 Y HA 0.240 4.762 4.550 -0.046 0.000 0.335 33 Y C 0.160 175.803 175.900 -0.428 0.000 1.213 33 Y CA -0.095 57.805 58.100 -0.333 0.000 1.391 33 Y CB 0.534 38.716 38.460 -0.462 0.000 1.293 33 Y HN 0.378 nan 8.280 nan 0.000 0.557 34 M N 2.873 122.243 119.600 -0.384 0.000 2.644 34 M HA 0.402 4.854 4.480 -0.046 0.000 0.304 34 M C -1.426 174.621 176.300 -0.423 0.000 1.215 34 M CA -1.098 53.993 55.300 -0.348 0.000 0.871 34 M CB 1.990 34.468 32.600 -0.202 0.000 1.740 34 M HN 0.565 nan 8.290 nan 0.000 0.464 35 Y N -1.250 119.094 120.300 0.073 0.000 2.605 35 Y HA 0.585 5.108 4.550 -0.046 0.000 0.343 35 Y C -1.248 174.626 175.900 -0.044 0.000 1.036 35 Y CA -0.724 57.513 58.100 0.227 0.000 1.065 35 Y CB 1.755 40.515 38.460 0.501 0.000 1.288 35 Y HN 0.637 nan 8.280 nan 0.000 0.481 36 W N 0.773 122.302 121.300 0.383 0.000 2.785 36 W HA 0.781 5.413 4.660 -0.046 0.000 0.333 36 W C -1.554 175.049 176.519 0.140 0.000 1.062 36 W CA -0.719 56.765 57.345 0.232 0.000 1.233 36 W CB 2.046 31.648 29.460 0.237 0.000 1.413 36 W HN 0.167 nan 8.180 nan 0.000 0.489 37 V N 3.683 123.802 119.914 0.341 0.000 2.841 37 V HA 0.627 4.720 4.120 -0.046 0.000 0.310 37 V C -0.338 175.907 176.094 0.251 0.000 1.090 37 V CA -1.257 61.145 62.300 0.170 0.000 0.930 37 V CB 2.034 33.787 31.823 -0.116 0.000 1.014 37 V HN 0.616 nan 8.190 nan 0.000 0.425 38 R N 2.716 123.255 120.500 0.064 0.000 2.912 38 R HA 0.864 5.177 4.340 -0.046 0.000 0.262 38 R C -1.163 175.157 176.300 0.033 0.000 1.057 38 R CA -0.956 55.054 56.100 -0.150 0.000 0.981 38 R CB 2.330 32.153 30.300 -0.794 0.000 1.201 38 R HN 0.633 nan 8.270 nan 0.000 0.484 39 Q N 1.337 121.153 119.800 0.027 0.000 2.309 39 Q HA 0.458 4.771 4.340 -0.046 0.000 0.254 39 Q C -1.518 174.518 176.000 0.060 0.000 0.938 39 Q CA -0.534 55.327 55.803 0.098 0.000 0.789 39 Q CB 2.211 31.082 28.738 0.222 0.000 1.313 39 Q HN 0.860 nan 8.270 nan 0.000 0.438 40 A N 4.634 127.486 122.820 0.053 0.000 2.425 40 A HA 0.514 4.806 4.320 -0.046 0.000 0.242 40 A C -2.298 175.331 177.584 0.075 0.000 1.077 40 A CA -1.057 51.020 52.037 0.067 0.000 0.781 40 A CB -0.197 18.844 19.000 0.068 0.000 1.020 40 A HN 0.599 nan 8.150 nan 0.000 0.494 41 P HA 0.187 nan 4.420 nan 0.000 0.260 41 P C 0.969 178.315 177.300 0.077 0.000 1.185 41 P CA 1.968 65.117 63.100 0.082 0.000 0.763 41 P CB 0.348 32.107 31.700 0.099 0.000 0.776 42 G N 1.617 110.459 108.800 0.069 0.000 2.175 42 G HA2 -0.251 3.682 3.960 -0.046 0.000 0.265 42 G HA3 -0.251 3.682 3.960 -0.046 0.000 0.265 42 G C 0.357 175.289 174.900 0.053 0.000 0.979 42 G CA 0.279 45.416 45.100 0.061 0.000 0.663 42 G HN 0.471 nan 8.290 nan 0.000 0.533 43 K N -0.077 120.356 120.400 0.055 0.000 2.354 43 K HA 0.728 5.021 4.320 -0.046 0.000 0.238 43 K C 1.117 177.744 176.600 0.046 0.000 1.068 43 K CA -0.040 56.277 56.287 0.049 0.000 0.925 43 K CB 0.364 32.896 32.500 0.053 0.000 1.286 43 K HN 0.285 nan 8.250 nan 0.000 0.500 44 G N -0.001 108.825 108.800 0.043 0.000 2.510 44 G HA2 0.468 4.401 3.960 -0.046 0.000 0.280 44 G HA3 0.468 4.401 3.960 -0.046 0.000 0.280 44 G C -0.380 174.553 174.900 0.054 0.000 1.386 44 G CA -0.684 44.439 45.100 0.039 0.000 1.047 44 G HN 0.270 nan 8.290 nan 0.000 0.527 45 L N -0.299 120.958 121.223 0.057 0.000 2.375 45 L HA 0.502 4.814 4.340 -0.046 0.000 0.271 45 L C 0.242 177.176 176.870 0.108 0.000 1.107 45 L CA -0.237 54.654 54.840 0.085 0.000 0.806 45 L CB 1.382 43.493 42.059 0.086 0.000 1.146 45 L HN 0.529 nan 8.230 nan 0.000 0.447 46 E N 1.743 122.016 120.200 0.121 0.000 2.274 46 E HA 0.114 4.437 4.350 -0.046 0.000 0.269 46 E C -1.669 175.047 176.600 0.192 0.000 0.891 46 E CA -0.786 55.703 56.400 0.147 0.000 0.784 46 E CB 1.373 31.128 29.700 0.091 0.000 1.225 46 E HN 0.487 nan 8.360 nan 0.000 0.412 47 W N 5.987 127.353 121.300 0.111 0.000 2.251 47 W HA 0.171 4.804 4.660 -0.046 0.000 0.327 47 W C -0.411 176.240 176.519 0.220 0.000 1.361 47 W CA 0.049 57.496 57.345 0.170 0.000 1.234 47 W CB 0.886 30.501 29.460 0.257 0.000 1.212 47 W HN 0.368 nan 8.180 nan 0.000 0.557 48 V N 5.197 124.836 119.914 -0.458 0.000 3.048 48 V HA 0.458 4.551 4.120 -0.046 0.000 0.241 48 V C 0.851 176.553 176.094 -0.655 0.000 1.129 48 V CA 0.989 63.056 62.300 -0.388 0.000 1.128 48 V CB -0.638 31.253 31.823 0.113 0.000 0.849 48 V HN 0.793 nan 8.190 nan 0.000 0.475 49 A N -0.321 122.124 122.820 -0.625 0.000 2.544 49 A HA 0.711 5.004 4.320 -0.046 0.000 0.291 49 A C -1.970 175.951 177.584 0.561 0.000 1.055 49 A CA -0.393 51.496 52.037 -0.246 0.000 0.651 49 A CB 1.145 20.142 19.000 -0.006 0.000 1.296 49 A HN 0.619 nan 8.150 nan 0.000 0.431 50 Y N -1.196 119.352 120.300 0.412 0.000 2.571 50 Y HA 0.867 5.390 4.550 -0.046 0.000 0.341 50 Y C -1.011 174.926 175.900 0.061 0.000 1.076 50 Y CA -1.565 56.747 58.100 0.353 0.000 1.029 50 Y CB 1.579 40.391 38.460 0.586 0.000 1.308 50 Y HN 1.061 nan 8.280 nan 0.000 0.461 51 M N 3.760 123.498 119.600 0.230 0.000 2.371 51 M HA 0.517 4.969 4.480 -0.046 0.000 0.287 51 M C -1.020 175.086 176.300 -0.322 0.000 1.149 51 M CA -0.604 54.705 55.300 0.015 0.000 0.929 51 M CB 2.177 34.769 32.600 -0.014 0.000 1.683 51 M HN 1.029 nan 8.290 nan 0.000 0.470 52 S N 2.228 117.571 115.700 -0.595 0.000 2.580 52 S HA 0.087 4.530 4.470 -0.046 0.000 0.266 52 S C 0.644 174.782 174.600 -0.771 0.000 1.354 52 S CA 0.348 57.688 58.200 -1.434 0.000 1.008 52 S CB 0.159 62.856 63.200 -0.839 0.000 0.898 52 S HN 0.930 nan 8.310 nan 0.000 0.555 53 N N 0.118 118.415 118.700 -0.670 0.000 2.244 53 N HA -0.029 4.684 4.740 -0.046 0.000 0.183 53 N C 0.473 175.849 175.510 -0.224 0.000 1.016 53 N CA 0.915 53.758 53.050 -0.345 0.000 0.866 53 N CB -0.447 37.918 38.487 -0.203 0.000 0.980 53 N HN 0.666 nan 8.380 nan 0.000 0.430 54 V N -6.224 113.572 119.914 -0.196 0.000 3.114 54 V HA 0.774 4.867 4.120 -0.046 0.000 0.308 54 V C 0.740 176.778 176.094 -0.093 0.000 1.168 54 V CA -0.470 61.769 62.300 -0.103 0.000 1.015 54 V CB 1.164 32.953 31.823 -0.057 0.000 1.050 54 V HN 0.230 nan 8.190 nan 0.000 0.433 55 G N 0.787 109.559 108.800 -0.046 0.000 2.176 55 G HA2 0.091 4.024 3.960 -0.046 0.000 0.253 55 G HA3 0.091 4.024 3.960 -0.046 0.000 0.253 55 G C 1.146 176.035 174.900 -0.018 0.000 0.979 55 G CA 0.811 45.897 45.100 -0.023 0.000 0.641 55 G HN 2.826 nan 8.290 nan 0.000 0.530 56 A N -1.184 121.614 122.820 -0.037 0.000 2.640 56 A HA -0.132 4.160 4.320 -0.046 0.000 0.300 56 A C 0.570 178.153 177.584 -0.002 0.000 1.499 56 A CA 1.376 53.404 52.037 -0.016 0.000 0.759 56 A CB -1.684 17.329 19.000 0.021 0.000 1.048 56 A HN 1.332 nan 8.150 nan 0.000 0.450 57 I N 1.510 122.068 120.570 -0.019 0.000 2.371 57 I HA 0.471 4.614 4.170 -0.046 0.000 0.290 57 I C 1.016 177.159 176.117 0.044 0.000 1.028 57 I CA 1.075 62.410 61.300 0.059 0.000 1.345 57 I CB 0.596 38.681 38.000 0.142 0.000 1.407 57 I HN 0.733 nan 8.210 nan 0.000 0.501 58 T N 2.163 116.683 114.554 -0.057 0.000 2.865 58 T HA 0.762 5.085 4.350 -0.046 0.000 0.294 58 T C -1.055 173.315 174.700 -0.550 0.000 1.119 58 T CA -0.728 61.146 62.100 -0.377 0.000 1.007 58 T CB 3.181 71.908 68.868 -0.235 0.000 1.225 58 T HN 0.439 nan 8.240 nan 0.000 0.515 59 D N -0.942 118.876 120.400 -0.970 0.000 2.685 59 D HA 0.537 5.150 4.640 -0.046 0.000 0.236 59 D C -1.960 174.004 176.300 -0.560 0.000 1.233 59 D CA -0.251 53.467 54.000 -0.471 0.000 0.760 59 D CB 1.713 42.431 40.800 -0.136 0.000 1.410 59 D HN 0.636 nan 8.370 nan 0.000 0.439 60 Y N -0.523 119.818 120.300 0.070 0.000 2.655 60 Y HA 0.567 5.089 4.550 -0.046 0.000 0.336 60 Y C -2.084 173.778 175.900 -0.064 0.000 1.154 60 Y CA -1.635 56.332 58.100 -0.221 0.000 1.055 60 Y CB 1.380 39.734 38.460 -0.177 0.000 1.295 60 Y HN 0.040 nan 8.280 nan 0.000 0.465 61 P HA 0.163 nan 4.420 nan 0.000 0.279 61 P C -0.416 176.923 177.300 0.065 0.000 1.252 61 P CA -0.163 63.024 63.100 0.145 0.000 0.811 61 P CB 1.544 33.303 31.700 0.099 0.000 1.035 62 D N -0.037 120.411 120.400 0.079 0.000 2.265 62 D HA -0.138 4.475 4.640 -0.046 0.000 0.208 62 D C 1.817 178.090 176.300 -0.044 0.000 0.977 62 D CA 1.820 55.834 54.000 0.024 0.000 0.871 62 D CB -0.503 40.321 40.800 0.041 0.000 0.925 62 D HN 0.500 nan 8.370 nan 0.000 0.485 63 T N -2.293 112.226 114.554 -0.059 0.000 2.881 63 T HA -0.131 4.191 4.350 -0.046 0.000 0.270 63 T C 1.782 176.332 174.700 -0.250 0.000 1.068 63 T CA 1.374 63.406 62.100 -0.113 0.000 1.131 63 T CB -0.220 68.598 68.868 -0.084 0.000 0.871 63 T HN 0.175 nan 8.240 nan 0.000 0.479 64 V N -3.184 116.528 119.914 -0.336 0.000 3.451 64 V HA 0.462 4.554 4.120 -0.046 0.000 0.288 64 V C 0.555 176.371 176.094 -0.463 0.000 1.502 64 V CA -0.828 61.084 62.300 -0.646 0.000 1.026 64 V CB -0.453 30.689 31.823 -1.136 0.000 0.840 64 V HN 0.286 nan 8.190 nan 0.000 0.437 65 K N 1.517 121.758 120.400 -0.266 0.000 2.484 65 K HA 0.397 4.689 4.320 -0.046 0.000 0.280 65 K C 1.313 177.782 176.600 -0.218 0.000 1.013 65 K CA 1.424 57.566 56.287 -0.243 0.000 1.029 65 K CB 0.168 32.637 32.500 -0.051 0.000 0.902 65 K HN 0.855 nan 8.250 nan 0.000 0.481 66 G N 3.971 112.620 108.800 -0.251 0.000 2.258 66 G HA2 -0.276 3.656 3.960 -0.046 0.000 0.233 66 G HA3 -0.276 3.656 3.960 -0.046 0.000 0.233 66 G C 0.938 175.765 174.900 -0.122 0.000 1.006 66 G CA 0.339 45.350 45.100 -0.149 0.000 0.620 66 G HN 0.692 nan 8.290 nan 0.000 0.511 67 R N -1.192 119.227 120.500 -0.135 0.000 2.225 67 R HA 0.385 4.698 4.340 -0.046 0.000 0.194 67 R C 0.152 176.593 176.300 0.234 0.000 0.949 67 R CA 0.211 56.323 56.100 0.020 0.000 1.088 67 R CB 0.350 30.661 30.300 0.018 0.000 1.106 67 R HN 0.248 nan 8.270 nan 0.000 0.566 68 F N 0.993 120.771 119.950 -0.287 0.000 2.422 68 F HA 0.406 4.905 4.527 -0.045 0.000 0.333 68 F C 0.164 175.738 175.800 -0.377 0.000 1.095 68 F CA -1.052 56.787 58.000 -0.268 0.000 1.038 68 F CB 1.922 40.815 39.000 -0.178 0.000 1.156 68 F HN -0.294 nan 8.300 nan 0.000 0.483 69 T N 4.405 118.974 114.554 0.025 0.000 2.949 69 T HA 0.430 4.753 4.350 -0.046 0.000 0.300 69 T C -0.454 174.387 174.700 0.234 0.000 0.988 69 T CA -0.386 61.785 62.100 0.117 0.000 0.993 69 T CB 1.345 70.240 68.868 0.044 0.000 0.984 69 T HN 0.493 nan 8.240 nan 0.000 0.442 70 I N 3.691 124.515 120.570 0.424 0.000 2.472 70 I HA 0.659 4.802 4.170 -0.046 0.000 0.290 70 I C 0.096 176.388 176.117 0.292 0.000 1.016 70 I CA 0.214 61.728 61.300 0.357 0.000 1.348 70 I CB 0.697 38.913 38.000 0.361 0.000 1.417 70 I HN 0.813 nan 8.210 nan 0.000 0.521 71 S N 6.910 122.816 115.700 0.343 0.000 2.656 71 S HA 0.765 5.208 4.470 -0.046 0.000 0.273 71 S C -1.011 173.840 174.600 0.419 0.000 1.168 71 S CA -1.044 57.347 58.200 0.318 0.000 0.817 71 S CB 2.152 65.514 63.200 0.270 0.000 1.146 71 S HN 0.900 nan 8.310 nan 0.000 0.475 72 R N -0.150 120.578 120.500 0.380 0.000 2.710 72 R HA 0.654 4.966 4.340 -0.046 0.000 0.270 72 R C -2.332 174.191 176.300 0.371 0.000 1.021 72 R CA -0.720 55.610 56.100 0.383 0.000 0.889 72 R CB 1.356 31.851 30.300 0.324 0.000 1.243 72 R HN 0.583 nan 8.270 nan 0.000 0.464 73 D N 0.876 121.475 120.400 0.333 0.000 2.408 73 D HA 0.243 4.855 4.640 -0.046 0.000 0.261 73 D C -0.284 176.120 176.300 0.173 0.000 1.190 73 D CA -0.443 53.707 54.000 0.249 0.000 0.910 73 D CB 0.765 41.733 40.800 0.281 0.000 1.097 73 D HN 0.708 nan 8.370 nan 0.000 0.522 74 N N 0.448 119.294 118.700 0.244 0.000 2.137 74 N HA -0.216 4.497 4.740 -0.046 0.000 0.190 74 N C 1.802 177.376 175.510 0.108 0.000 1.017 74 N CA 1.434 54.655 53.050 0.285 0.000 0.859 74 N CB 0.236 38.847 38.487 0.206 0.000 1.002 74 N HN 0.375 nan 8.380 nan 0.000 0.428 75 S N 0.307 116.043 115.700 0.061 0.000 2.442 75 S HA -0.007 4.435 4.470 -0.046 0.000 0.236 75 S C 1.468 176.047 174.600 -0.035 0.000 1.007 75 S CA 0.861 59.070 58.200 0.015 0.000 0.965 75 S CB 0.166 63.379 63.200 0.022 0.000 0.773 75 S HN 0.116 nan 8.310 nan 0.000 0.504 76 K N 1.183 121.544 120.400 -0.065 0.000 2.358 76 K HA 0.268 4.560 4.320 -0.046 0.000 0.200 76 K C -0.218 176.196 176.600 -0.310 0.000 1.030 76 K CA 0.013 56.223 56.287 -0.129 0.000 1.097 76 K CB -0.495 31.971 32.500 -0.056 0.000 0.862 76 K HN 0.611 nan 8.250 nan 0.000 0.534 77 N N 1.047 119.466 118.700 -0.469 0.000 2.727 77 N HA -0.148 4.565 4.740 -0.046 0.000 0.249 77 N C -1.022 173.681 175.510 -1.344 0.000 1.048 77 N CA 0.759 53.169 53.050 -1.067 0.000 0.714 77 N CB -0.914 37.183 38.487 -0.651 0.000 0.959 77 N HN 0.036 nan 8.380 nan 0.000 0.544 78 T N 0.483 114.384 114.554 -1.087 0.000 2.893 78 T HA 0.602 4.925 4.350 -0.046 0.000 0.293 78 T C -0.600 173.733 174.700 -0.610 0.000 1.027 78 T CA -0.605 61.019 62.100 -0.794 0.000 0.988 78 T CB 2.352 70.854 68.868 -0.609 0.000 1.043 78 T HN 0.163 nan 8.240 nan 0.000 0.461 79 L N 2.892 123.861 121.223 -0.424 0.000 2.334 79 L HA 0.850 5.163 4.340 -0.046 0.000 0.273 79 L C -1.730 174.990 176.870 -0.251 0.000 1.013 79 L CA -0.476 54.311 54.840 -0.089 0.000 0.816 79 L CB 0.833 42.964 42.059 0.121 0.000 1.278 79 L HN 0.567 nan 8.230 nan 0.000 0.431 80 F N 4.115 124.326 119.950 0.436 0.000 2.593 80 F HA 0.702 5.201 4.527 -0.046 0.000 0.320 80 F C -0.864 175.115 175.800 0.297 0.000 1.060 80 F CA -0.784 57.423 58.000 0.346 0.000 0.940 80 F CB 1.865 40.956 39.000 0.150 0.000 1.268 80 F HN 0.260 nan 8.300 nan 0.000 0.475 81 L N 2.364 123.645 121.223 0.095 0.000 2.504 81 L HA 0.484 4.796 4.340 -0.046 0.000 0.265 81 L C -1.097 175.574 176.870 -0.331 0.000 0.975 81 L CA -0.502 54.131 54.840 -0.345 0.000 0.864 81 L CB 1.392 42.691 42.059 -1.267 0.000 1.212 81 L HN 0.609 nan 8.230 nan 0.000 0.416 82 Q N 4.912 124.586 119.800 -0.210 0.000 2.296 82 Q HA 0.608 4.921 4.340 -0.046 0.000 0.257 82 Q C -1.355 174.417 176.000 -0.380 0.000 0.942 82 Q CA 0.304 55.964 55.803 -0.238 0.000 0.939 82 Q CB 1.071 29.732 28.738 -0.127 0.000 1.198 82 Q HN 0.675 nan 8.270 nan 0.000 0.429 83 M N 3.923 123.220 119.600 -0.506 0.000 2.072 83 M HA 0.419 4.871 4.480 -0.046 0.000 0.331 83 M C -1.003 175.127 176.300 -0.284 0.000 1.004 83 M CA -0.675 54.204 55.300 -0.702 0.000 0.952 83 M CB 1.412 33.360 32.600 -1.088 0.000 1.511 83 M HN 0.483 nan 8.290 nan 0.000 0.422 84 D N 1.051 121.404 120.400 -0.078 0.000 2.326 84 D HA 0.348 4.960 4.640 -0.046 0.000 0.248 84 D C 0.094 176.425 176.300 0.052 0.000 1.001 84 D CA -0.221 53.766 54.000 -0.021 0.000 0.961 84 D CB 1.689 42.477 40.800 -0.020 0.000 1.183 84 D HN 0.622 nan 8.370 nan 0.000 0.502 85 S N -0.229 115.484 115.700 0.021 0.000 3.477 85 S HA -0.206 4.237 4.470 -0.046 0.000 0.371 85 S C 0.514 175.152 174.600 0.064 0.000 0.965 85 S CA 0.035 58.253 58.200 0.031 0.000 1.239 85 S CB -1.533 61.681 63.200 0.023 0.000 0.918 85 S HN 0.322 nan 8.310 nan 0.000 0.498 86 L N 0.821 122.080 121.223 0.061 0.000 2.514 86 L HA 0.182 4.495 4.340 -0.046 0.000 0.280 86 L C 1.098 178.013 176.870 0.074 0.000 1.223 86 L CA 0.610 55.505 54.840 0.092 0.000 0.864 86 L CB 0.257 42.336 42.059 0.033 0.000 1.118 86 L HN 0.352 nan 8.230 nan 0.000 0.494 87 R N 2.903 123.459 120.500 0.093 0.000 2.854 87 R HA 0.326 4.639 4.340 -0.046 0.000 0.271 87 R C -1.865 174.484 176.300 0.082 0.000 0.996 87 R CA -1.733 54.408 56.100 0.069 0.000 0.961 87 R CB 0.930 31.261 30.300 0.051 0.000 1.182 87 R HN 0.251 nan 8.270 nan 0.000 0.479 88 P HA -0.198 nan 4.420 nan 0.000 0.216 88 P C 0.110 177.467 177.300 0.095 0.000 1.150 88 P CA 1.346 64.496 63.100 0.084 0.000 0.843 88 P CB 0.288 32.031 31.700 0.071 0.000 0.787 89 E N -0.814 119.435 120.200 0.082 0.000 2.401 89 E HA -0.136 4.186 4.350 -0.046 0.000 0.199 89 E C 1.245 177.914 176.600 0.116 0.000 1.023 89 E CA 0.831 57.281 56.400 0.082 0.000 0.859 89 E CB -0.884 28.849 29.700 0.054 0.000 0.780 89 E HN 0.358 nan 8.360 nan 0.000 0.523 90 D N 0.361 120.854 120.400 0.154 0.000 2.349 90 D HA -0.018 4.595 4.640 -0.046 0.000 0.224 90 D C 0.003 176.483 176.300 0.301 0.000 1.029 90 D CA 0.445 54.604 54.000 0.266 0.000 0.879 90 D CB -0.042 40.957 40.800 0.332 0.000 0.906 90 D HN 0.065 nan 8.370 nan 0.000 0.528 91 T N 0.748 115.422 114.554 0.200 0.000 2.928 91 T HA 0.439 4.761 4.350 -0.046 0.000 0.305 91 T C 0.684 175.502 174.700 0.197 0.000 1.035 91 T CA 0.353 62.564 62.100 0.185 0.000 1.145 91 T CB 1.281 70.231 68.868 0.138 0.000 0.963 91 T HN 0.290 nan 8.240 nan 0.000 0.545 92 G N 1.187 110.117 108.800 0.217 0.000 2.359 92 G HA2 0.319 4.252 3.960 -0.046 0.000 0.293 92 G HA3 0.319 4.252 3.960 -0.046 0.000 0.293 92 G C -1.582 173.420 174.900 0.171 0.000 1.300 92 G CA -0.922 44.266 45.100 0.146 0.000 0.888 92 G HN 0.681 nan 8.290 nan 0.000 0.541 93 V N 0.599 120.537 119.914 0.040 0.000 2.439 93 V HA 0.541 4.633 4.120 -0.046 0.000 0.282 93 V C -0.859 175.132 176.094 -0.172 0.000 1.039 93 V CA -0.468 61.792 62.300 -0.066 0.000 0.913 93 V CB 1.007 32.700 31.823 -0.217 0.000 0.983 93 V HN 0.536 nan 8.190 nan 0.000 0.460 94 Y N 4.544 124.726 120.300 -0.196 0.000 2.331 94 Y HA 0.609 5.132 4.550 -0.046 0.000 0.338 94 Y C -0.191 175.736 175.900 0.044 0.000 0.976 94 Y CA -0.782 57.332 58.100 0.023 0.000 1.137 94 Y CB 1.187 39.670 38.460 0.037 0.000 1.172 94 Y HN 0.490 nan 8.280 nan 0.000 0.478 95 F N 1.907 122.132 119.950 0.458 0.000 2.458 95 F HA 0.513 5.012 4.527 -0.046 0.000 0.330 95 F C 0.069 175.991 175.800 0.204 0.000 1.082 95 F CA -0.934 57.292 58.000 0.377 0.000 0.995 95 F CB 1.152 40.419 39.000 0.445 0.000 1.170 95 F HN 0.394 nan 8.300 nan 0.000 0.478 96 c N 3.014 121.667 118.600 0.089 0.000 2.341 96 c HA 0.944 5.486 4.570 -0.046 0.000 0.338 96 c C -0.314 173.651 174.090 -0.208 0.000 1.257 96 c CA -0.167 55.879 56.329 -0.472 0.000 1.883 96 c CB -0.696 41.459 42.510 -0.592 0.000 2.334 96 c HN 0.947 nan 8.230 nan 0.000 0.524 97 A N 6.075 128.750 122.820 -0.242 0.000 2.572 97 A HA 0.909 5.202 4.320 -0.046 0.000 0.295 97 A C -1.117 176.486 177.584 0.032 0.000 1.072 97 A CA -0.574 51.333 52.037 -0.216 0.000 0.691 97 A CB 1.529 20.146 19.000 -0.638 0.000 1.291 97 A HN 0.898 nan 8.150 nan 0.000 0.404 98 R N 0.909 121.405 120.500 -0.006 0.000 2.686 98 R HA 0.642 4.954 4.340 -0.046 0.000 0.286 98 R C 0.161 176.488 176.300 0.045 0.000 0.969 98 R CA 0.302 56.389 56.100 -0.022 0.000 0.898 98 R CB 1.842 31.909 30.300 -0.388 0.000 1.183 98 R HN 1.069 nan 8.270 nan 0.000 0.456 99 G N 0.498 109.357 108.800 0.098 0.000 2.695 99 G HA2 0.385 4.317 3.960 -0.046 0.000 0.213 99 G HA3 0.385 4.317 3.960 -0.046 0.000 0.213 99 G C -0.699 174.264 174.900 0.105 0.000 1.406 99 G CA -0.059 45.066 45.100 0.042 0.000 1.049 99 G HN 0.647 nan 8.290 nan 0.000 0.573 100 T N -3.327 111.280 114.554 0.088 0.000 2.906 100 T HA 0.484 4.806 4.350 -0.046 0.000 0.295 100 T C 0.893 175.641 174.700 0.080 0.000 1.075 100 T CA -0.716 61.486 62.100 0.170 0.000 1.005 100 T CB 2.514 71.441 68.868 0.098 0.000 1.136 100 T HN 0.234 nan 8.240 nan 0.000 0.498 101 R N 1.116 121.663 120.500 0.079 0.000 2.103 101 R HA -0.082 4.230 4.340 -0.046 0.000 0.242 101 R C 1.780 178.031 176.300 -0.081 0.000 1.142 101 R CA 2.063 58.119 56.100 -0.074 0.000 0.960 101 R CB -0.536 29.724 30.300 -0.068 0.000 0.858 101 R HN 0.877 nan 8.270 nan 0.000 0.439 102 D N -1.405 118.974 120.400 -0.036 0.000 2.324 102 D HA 0.053 4.665 4.640 -0.046 0.000 0.235 102 D C 0.613 176.887 176.300 -0.044 0.000 1.095 102 D CA 0.856 54.832 54.000 -0.040 0.000 0.871 102 D CB 0.055 40.846 40.800 -0.016 0.000 0.906 102 D HN 0.352 nan 8.370 nan 0.000 0.522 103 G N -0.101 108.656 108.800 -0.071 0.000 2.148 103 G HA2 -0.164 3.768 3.960 -0.046 0.000 0.157 103 G HA3 -0.164 3.768 3.960 -0.046 0.000 0.157 103 G C 0.090 175.017 174.900 0.045 0.000 1.012 103 G CA 0.053 45.127 45.100 -0.045 0.000 0.677 103 G HN 0.712 nan 8.290 nan 0.000 0.506 104 S N -1.196 114.505 115.700 0.002 0.000 2.638 104 S HA 0.759 5.202 4.470 -0.046 0.000 0.298 104 S C 0.849 175.439 174.600 -0.017 0.000 1.111 104 S CA -0.520 57.723 58.200 0.073 0.000 1.027 104 S CB 2.142 65.347 63.200 0.008 0.000 1.064 104 S HN 0.277 nan 8.310 nan 0.000 0.525 105 W N 0.327 121.314 121.300 -0.523 0.000 2.633 105 W HA 0.270 4.902 4.660 -0.046 0.000 0.295 105 W C -0.140 175.833 176.519 -0.911 0.000 1.133 105 W CA -0.180 56.574 57.345 -0.984 0.000 1.490 105 W CB 0.043 28.410 29.460 -1.823 0.000 1.127 105 W HN 0.699 nan 8.180 nan 0.000 0.538 106 F N 0.043 119.969 119.950 -0.040 0.000 2.389 106 F HA 0.433 4.933 4.527 -0.046 0.000 0.327 106 F C 0.900 176.653 175.800 -0.078 0.000 1.204 106 F CA -0.477 57.368 58.000 -0.259 0.000 1.209 106 F CB -0.005 38.683 39.000 -0.521 0.000 1.460 106 F HN -0.205 nan 8.300 nan 0.000 0.537 107 A N 0.603 123.408 122.820 -0.024 0.000 1.975 107 A HA 0.095 4.388 4.320 -0.046 0.000 0.215 107 A C -0.131 177.174 177.584 -0.465 0.000 1.170 107 A CA 0.998 52.905 52.037 -0.217 0.000 0.656 107 A CB -0.146 18.667 19.000 -0.312 0.000 0.821 107 A HN 0.515 nan 8.150 nan 0.000 0.449 108 Y N -2.372 117.943 120.300 0.025 0.000 2.391 108 Y HA 0.513 5.036 4.550 -0.046 0.000 0.341 108 Y C -0.941 174.975 175.900 0.027 0.000 0.965 108 Y CA -1.038 57.093 58.100 0.053 0.000 1.067 108 Y CB 1.227 39.607 38.460 -0.133 0.000 1.199 108 Y HN 0.276 nan 8.280 nan 0.000 0.450 109 W N 0.904 122.275 121.300 0.119 0.000 2.781 109 W HA 0.729 5.362 4.660 -0.045 0.000 0.345 109 W C 0.336 176.942 176.519 0.145 0.000 1.085 109 W CA -1.187 56.220 57.345 0.102 0.000 1.198 109 W CB 1.492 30.951 29.460 -0.002 0.000 1.423 109 W HN 0.686 nan 8.180 nan 0.000 0.532 110 G N 0.767 109.824 108.800 0.428 0.000 2.543 110 G HA2 0.277 4.210 3.960 -0.046 0.000 0.290 110 G HA3 0.277 4.210 3.960 -0.046 0.000 0.290 110 G C 0.552 175.704 174.900 0.421 0.000 1.310 110 G CA -0.346 44.949 45.100 0.324 0.000 1.025 110 G HN 0.477 nan 8.290 nan 0.000 0.502 111 Q N -0.497 119.476 119.800 0.289 0.000 2.389 111 Q HA 0.248 4.560 4.340 -0.046 0.000 0.204 111 Q C 0.843 176.989 176.000 0.243 0.000 0.944 111 Q CA 1.031 56.996 55.803 0.270 0.000 0.908 111 Q CB -0.330 28.496 28.738 0.147 0.000 1.002 111 Q HN 1.850 nan 8.270 nan 0.000 0.493 112 G N 0.317 109.188 108.800 0.119 0.000 2.719 112 G HA2 -0.149 3.784 3.960 -0.046 0.000 0.686 112 G HA3 -0.149 3.784 3.960 -0.046 0.000 0.686 112 G C -1.113 173.702 174.900 -0.142 0.000 1.201 112 G CA -0.150 44.748 45.100 -0.337 0.000 0.768 112 G HN 0.346 nan 8.290 nan 0.000 0.629 113 T N 3.419 117.916 114.554 -0.096 0.000 2.841 113 T HA 0.769 5.091 4.350 -0.046 0.000 0.285 113 T C -2.509 172.172 174.700 -0.032 0.000 0.991 113 T CA -1.180 60.902 62.100 -0.029 0.000 0.966 113 T CB 2.099 70.985 68.868 0.030 0.000 0.962 113 T HN 0.596 nan 8.240 nan 0.000 0.438 114 P HA 0.391 nan 4.420 nan 0.000 0.280 114 P C -1.101 176.177 177.300 -0.036 0.000 1.244 114 P CA -0.387 62.696 63.100 -0.028 0.000 0.784 114 P CB 1.152 32.817 31.700 -0.057 0.000 0.913 115 V N 3.983 123.907 119.914 0.016 0.000 2.444 115 V HA 0.365 4.458 4.120 -0.046 0.000 0.294 115 V C 0.151 176.253 176.094 0.013 0.000 1.022 115 V CA -0.178 62.095 62.300 -0.045 0.000 0.850 115 V CB 1.985 33.703 31.823 -0.174 0.000 0.992 115 V HN 0.530 nan 8.190 nan 0.000 0.426 116 T N 4.296 118.837 114.554 -0.022 0.000 2.815 116 T HA 0.445 4.768 4.350 -0.046 0.000 0.289 116 T C -0.374 174.350 174.700 0.039 0.000 1.000 116 T CA -0.361 61.746 62.100 0.012 0.000 0.958 116 T CB 1.456 70.288 68.868 -0.061 0.000 0.944 116 T HN 0.312 nan 8.240 nan 0.000 0.442 117 V N 3.645 123.606 119.914 0.077 0.000 2.334 117 V HA 0.689 4.782 4.120 -0.046 0.000 0.267 117 V C 0.236 176.401 176.094 0.119 0.000 1.040 117 V CA -0.305 62.042 62.300 0.078 0.000 0.866 117 V CB 0.761 32.629 31.823 0.076 0.000 1.019 117 V HN 0.906 nan 8.190 nan 0.000 0.468 118 S N 2.891 118.672 115.700 0.135 0.000 2.579 118 S HA 0.427 4.870 4.470 -0.046 0.000 0.272 118 S C 0.838 175.511 174.600 0.123 0.000 1.141 118 S CA 0.130 58.434 58.200 0.173 0.000 0.843 118 S CB 2.262 65.676 63.200 0.356 0.000 1.122 118 S HN 0.833 nan 8.310 nan 0.000 0.468 119 S N 1.733 117.481 115.700 0.081 0.000 2.528 119 S HA 0.434 4.877 4.470 -0.046 0.000 0.219 119 S C 0.779 175.403 174.600 0.040 0.000 0.985 119 S CA 0.227 58.454 58.200 0.046 0.000 0.914 119 S CB -0.242 62.969 63.200 0.018 0.000 0.776 119 S HN 1.103 nan 8.310 nan 0.000 0.526 120 A N 1.627 124.475 122.820 0.047 0.000 2.316 120 A HA 0.695 4.988 4.320 -0.046 0.000 0.284 120 A C 0.347 178.018 177.584 0.144 0.000 1.115 120 A CA -0.539 51.500 52.037 0.003 0.000 0.812 120 A CB 0.533 19.376 19.000 -0.262 0.000 1.064 120 A HN 0.335 nan 8.150 nan 0.000 0.489 121 S N 0.676 116.440 115.700 0.105 0.000 2.580 121 S HA 0.349 4.791 4.470 -0.046 0.000 0.274 121 S C 0.546 175.308 174.600 0.270 0.000 1.329 121 S CA -0.330 57.961 58.200 0.151 0.000 1.036 121 S CB 0.692 63.946 63.200 0.090 0.000 0.919 121 S HN 0.762 nan 8.310 nan 0.000 0.515 122 T N 3.038 117.743 114.554 0.252 0.000 2.926 122 T HA 0.239 4.561 4.350 -0.046 0.000 0.307 122 T C 0.109 174.973 174.700 0.273 0.000 1.059 122 T CA 0.008 62.286 62.100 0.296 0.000 1.122 122 T CB 0.210 69.178 68.868 0.167 0.000 0.972 122 T HN 0.492 nan 8.240 nan 0.000 0.545 123 K N 1.018 121.621 120.400 0.339 0.000 2.535 123 K HA 0.534 4.827 4.320 -0.046 0.000 0.250 123 K C -0.030 176.707 176.600 0.227 0.000 0.948 123 K CA -0.691 55.742 56.287 0.244 0.000 0.796 123 K CB 1.481 34.106 32.500 0.208 0.000 1.216 123 K HN 0.767 nan 8.250 nan 0.000 0.432 124 G N 3.657 112.555 108.800 0.163 0.000 2.507 124 G HA2 0.370 4.303 3.960 -0.046 0.000 0.271 124 G HA3 0.370 4.303 3.960 -0.046 0.000 0.271 124 G C -2.444 172.459 174.900 0.005 0.000 1.189 124 G CA -1.032 44.123 45.100 0.093 0.000 0.859 124 G HN 0.444 nan 8.290 nan 0.000 0.542 125 P HA 0.295 nan 4.420 nan 0.000 0.279 125 P C -0.525 176.722 177.300 -0.088 0.000 1.252 125 P CA -0.413 62.664 63.100 -0.039 0.000 0.811 125 P CB 1.672 33.290 31.700 -0.137 0.000 1.035 126 S N 0.080 115.711 115.700 -0.115 0.000 2.525 126 S HA 0.466 4.908 4.470 -0.046 0.000 0.290 126 S C -0.231 174.041 174.600 -0.546 0.000 1.152 126 S CA -0.588 57.420 58.200 -0.320 0.000 1.072 126 S CB 0.922 63.969 63.200 -0.255 0.000 1.027 126 S HN 0.214 nan 8.310 nan 0.000 0.500 127 V N 3.979 123.467 119.914 -0.710 0.000 2.487 127 V HA 0.591 4.684 4.120 -0.046 0.000 0.298 127 V C -1.275 174.395 176.094 -0.706 0.000 1.028 127 V CA -0.588 61.375 62.300 -0.563 0.000 0.860 127 V CB 0.913 32.566 31.823 -0.282 0.000 0.991 127 V HN 0.755 nan 8.190 nan 0.000 0.427 128 F N 5.454 125.423 119.950 0.031 0.000 2.546 128 F HA 0.698 5.196 4.527 -0.047 0.000 0.320 128 F C -2.311 173.523 175.800 0.057 0.000 1.076 128 F CA -2.777 55.246 58.000 0.039 0.000 0.928 128 F CB 2.174 41.199 39.000 0.041 0.000 1.189 128 F HN 0.267 nan 8.300 nan 0.000 0.465 129 P HA 0.322 nan 4.420 nan 0.000 0.282 129 P C -1.047 176.364 177.300 0.185 0.000 1.249 129 P CA -0.282 62.936 63.100 0.197 0.000 0.806 129 P CB 1.655 33.454 31.700 0.165 0.000 0.984 130 L N 2.108 123.443 121.223 0.185 0.000 2.335 130 L HA 0.428 4.741 4.340 -0.046 0.000 0.268 130 L C 0.820 177.759 176.870 0.116 0.000 1.037 130 L CA -0.887 54.037 54.840 0.140 0.000 0.895 130 L CB 0.782 42.931 42.059 0.149 0.000 1.266 130 L HN 0.386 nan 8.230 nan 0.000 0.439 131 A N 5.479 128.356 122.820 0.094 0.000 2.520 131 A HA 0.449 4.742 4.320 -0.046 0.000 0.245 131 A C -1.750 175.863 177.584 0.049 0.000 1.072 131 A CA -0.726 51.357 52.037 0.077 0.000 0.761 131 A CB -0.418 18.622 19.000 0.067 0.000 1.004 131 A HN 0.467 nan 8.150 nan 0.000 0.499 141 T N -1.225 113.321 114.554 -0.014 0.000 2.856 141 T HA 0.831 5.154 4.350 -0.046 0.000 0.283 141 T C -0.192 174.488 174.700 -0.033 0.000 1.008 141 T CA 0.348 62.432 62.100 -0.027 0.000 0.997 141 T CB 1.869 70.716 68.868 -0.034 0.000 0.992 141 T HN 1.723 nan 8.240 nan 0.000 0.454 142 A N 1.534 124.322 122.820 -0.053 0.000 2.356 142 A HA 0.946 5.239 4.320 -0.046 0.000 0.323 142 A C -0.109 177.413 177.584 -0.103 0.000 1.119 142 A CA -0.963 51.038 52.037 -0.060 0.000 0.790 142 A CB 1.155 20.126 19.000 -0.047 0.000 1.273 142 A HN 1.496 nan 8.150 nan 0.000 0.452 143 A N 0.832 123.601 122.820 -0.084 0.000 2.330 143 A HA 0.777 5.070 4.320 -0.046 0.000 0.327 143 A C -0.591 176.930 177.584 -0.105 0.000 1.155 143 A CA -0.413 51.561 52.037 -0.104 0.000 0.803 143 A CB 0.395 19.370 19.000 -0.042 0.000 1.208 143 A HN 1.888 nan 8.150 nan 0.000 0.477 144 L N -0.230 120.890 121.223 -0.172 0.000 2.403 144 L HA 1.096 5.409 4.340 -0.046 0.000 0.253 144 L C 0.066 176.883 176.870 -0.088 0.000 1.045 144 L CA -0.098 54.675 54.840 -0.112 0.000 0.845 144 L CB 1.478 43.440 42.059 -0.162 0.000 1.447 144 L HN 1.323 nan 8.230 nan 0.000 0.411 145 G N -1.422 107.466 108.800 0.146 0.000 2.428 145 G HA2 0.545 4.478 3.960 -0.046 0.000 0.305 145 G HA3 0.545 4.478 3.960 -0.046 0.000 0.305 145 G C -2.045 173.154 174.900 0.498 0.000 1.260 145 G CA -0.229 45.120 45.100 0.415 0.000 0.853 145 G HN 0.826 nan 8.290 nan 0.000 0.480 146 c N -0.627 118.233 118.600 0.434 0.000 2.698 146 c HA 0.717 5.259 4.570 -0.046 0.000 0.309 146 c C -0.621 173.588 174.090 0.199 0.000 1.186 146 c CA -0.580 55.888 56.329 0.232 0.000 1.474 146 c CB 0.922 43.461 42.510 0.048 0.000 2.020 146 c HN 0.840 nan 8.230 nan 0.000 0.474 147 L N 3.964 125.300 121.223 0.188 0.000 2.272 147 L HA 0.732 5.045 4.340 -0.046 0.000 0.289 147 L C -0.645 176.307 176.870 0.136 0.000 1.032 147 L CA 0.193 55.153 54.840 0.200 0.000 0.810 147 L CB 1.140 43.365 42.059 0.277 0.000 1.205 147 L HN 0.512 nan 8.230 nan 0.000 0.422 148 V N 5.973 125.965 119.914 0.129 0.000 2.293 148 V HA 0.458 4.551 4.120 -0.046 0.000 0.275 148 V C 0.020 176.239 176.094 0.208 0.000 1.021 148 V CA -0.643 61.706 62.300 0.081 0.000 0.815 148 V CB 0.791 32.634 31.823 0.034 0.000 1.025 148 V HN 0.788 nan 8.190 nan 0.000 0.448 149 K N 2.858 123.362 120.400 0.174 0.000 2.267 149 K HA 0.457 4.750 4.320 -0.046 0.000 0.246 149 K C -0.690 176.025 176.600 0.192 0.000 0.954 149 K CA -0.549 55.866 56.287 0.215 0.000 0.824 149 K CB 1.261 33.915 32.500 0.257 0.000 1.167 149 K HN 0.618 nan 8.250 nan 0.000 0.431 150 D N 2.034 122.511 120.400 0.129 0.000 2.828 150 D HA -0.220 4.392 4.640 -0.046 0.000 0.241 150 D C -1.176 175.194 176.300 0.117 0.000 1.142 150 D CA 1.246 55.291 54.000 0.075 0.000 0.755 150 D CB -1.498 39.352 40.800 0.084 0.000 1.014 150 D HN 0.501 nan 8.370 nan 0.000 0.420 151 Y N -1.503 118.832 120.300 0.059 0.000 2.602 151 Y HA 0.806 5.329 4.550 -0.045 0.000 0.342 151 Y C -1.109 174.940 175.900 0.247 0.000 1.029 151 Y CA -1.854 56.244 58.100 -0.005 0.000 1.080 151 Y CB 1.632 39.892 38.460 -0.333 0.000 1.284 151 Y HN -0.043 nan 8.280 nan 0.000 0.485 152 F N 3.888 123.996 119.950 0.263 0.000 2.622 152 F HA 0.713 5.213 4.527 -0.046 0.000 0.318 152 F C -3.181 172.882 175.800 0.437 0.000 1.135 152 F CA -2.111 56.093 58.000 0.339 0.000 1.015 152 F CB 2.447 41.552 39.000 0.175 0.000 1.275 152 F HN 0.471 nan 8.300 nan 0.000 0.457 153 P HA 0.278 nan 4.420 nan 0.000 0.328 153 P C -1.230 176.078 177.300 0.014 0.000 1.288 153 P CA -0.389 62.317 63.100 -0.657 0.000 0.786 153 P CB 1.478 32.543 31.700 -1.058 0.000 1.388 154 Q N -0.133 119.555 119.800 -0.187 0.000 2.382 154 Q HA 0.325 4.638 4.340 -0.046 0.000 0.229 154 Q C -1.768 174.187 176.000 -0.075 0.000 1.006 154 Q CA -0.965 54.756 55.803 -0.136 0.000 0.916 154 Q CB 0.006 28.542 28.738 -0.337 0.000 1.235 154 Q HN 0.428 nan 8.270 nan 0.000 0.512 155 P HA 0.452 nan 4.420 nan 0.000 0.288 155 P C -1.090 176.198 177.300 -0.021 0.000 1.297 155 P CA -0.600 62.480 63.100 -0.033 0.000 0.864 155 P CB 1.553 33.226 31.700 -0.046 0.000 1.237 156 V N 0.001 119.863 119.914 -0.086 0.000 2.789 156 V HA 0.512 4.604 4.120 -0.046 0.000 0.311 156 V C -0.017 176.014 176.094 -0.105 0.000 1.073 156 V CA -0.382 61.816 62.300 -0.170 0.000 0.921 156 V CB 2.213 33.733 31.823 -0.504 0.000 1.009 156 V HN 0.848 nan 8.190 nan 0.000 0.426 157 T N 1.183 115.679 114.554 -0.096 0.000 2.856 157 T HA 0.842 5.165 4.350 -0.046 0.000 0.283 157 T C -0.964 173.685 174.700 -0.086 0.000 1.008 157 T CA -0.755 61.306 62.100 -0.065 0.000 0.997 157 T CB 1.756 70.594 68.868 -0.049 0.000 0.992 157 T HN 0.364 nan 8.240 nan 0.000 0.454 158 V N 2.838 122.714 119.914 -0.064 0.000 2.577 158 V HA 0.736 4.829 4.120 -0.046 0.000 0.303 158 V C 0.022 176.060 176.094 -0.094 0.000 1.042 158 V CA -0.761 61.469 62.300 -0.117 0.000 0.872 158 V CB 1.638 33.408 31.823 -0.088 0.000 0.998 158 V HN 1.271 nan 8.190 nan 0.000 0.423 159 S N 2.765 118.359 115.700 -0.177 0.000 2.638 159 S HA 0.837 5.280 4.470 -0.046 0.000 0.302 159 S C -1.635 172.824 174.600 -0.235 0.000 1.096 159 S CA -0.793 57.362 58.200 -0.075 0.000 0.953 159 S CB 1.946 65.128 63.200 -0.030 0.000 1.107 159 S HN 0.523 nan 8.310 nan 0.000 0.503 160 W N 0.822 122.137 121.300 0.025 0.000 2.656 160 W HA 0.533 5.158 4.660 -0.058 0.000 0.327 160 W C -0.234 176.318 176.519 0.055 0.000 1.041 160 W CA -0.280 57.095 57.345 0.050 0.000 1.229 160 W CB 0.910 30.406 29.460 0.060 0.000 1.397 160 W HN 0.828 nan 8.180 nan 0.000 0.479 161 N N 1.977 120.823 118.700 0.243 0.000 2.725 161 N HA -0.233 4.479 4.740 -0.046 0.000 0.251 161 N C 0.121 175.683 175.510 0.086 0.000 1.031 161 N CA 1.614 54.755 53.050 0.152 0.000 0.720 161 N CB -1.730 36.863 38.487 0.176 0.000 0.930 161 N HN 0.531 nan 8.380 nan 0.000 0.543 162 S N -2.566 113.161 115.700 0.045 0.000 3.581 162 S HA -0.140 4.303 4.470 -0.046 0.000 0.354 162 S C 1.395 176.018 174.600 0.037 0.000 1.059 162 S CA 1.855 60.068 58.200 0.021 0.000 1.060 162 S CB -1.539 61.668 63.200 0.012 0.000 0.908 162 S HN 1.636 nan 8.310 nan 0.000 0.475 163 G N -0.540 108.299 108.800 0.065 0.000 2.195 163 G HA2 -0.144 3.788 3.960 -0.046 0.000 0.246 163 G HA3 -0.144 3.788 3.960 -0.046 0.000 0.246 163 G C 0.848 175.792 174.900 0.074 0.000 0.984 163 G CA 0.843 45.983 45.100 0.067 0.000 0.633 163 G HN 1.683 nan 8.290 nan 0.000 0.525 164 A N -0.553 122.315 122.820 0.081 0.000 2.066 164 A HA 0.559 4.852 4.320 -0.046 0.000 0.218 164 A C 1.221 178.859 177.584 0.089 0.000 1.157 164 A CA 1.324 53.403 52.037 0.071 0.000 0.670 164 A CB 0.087 19.123 19.000 0.060 0.000 0.804 164 A HN 1.021 nan 8.150 nan 0.000 0.453 165 L N 0.955 122.261 121.223 0.138 0.000 2.294 165 L HA 0.346 4.659 4.340 -0.046 0.000 0.283 165 L C 0.953 177.890 176.870 0.113 0.000 1.015 165 L CA 0.313 55.235 54.840 0.136 0.000 0.831 165 L CB 1.687 43.879 42.059 0.221 0.000 1.217 165 L HN 0.448 nan 8.230 nan 0.000 0.420 166 T N -1.432 113.147 114.554 0.042 0.000 3.057 166 T HA 0.050 4.372 4.350 -0.046 0.000 0.254 166 T C 0.889 175.556 174.700 -0.054 0.000 0.965 166 T CA 0.021 62.131 62.100 0.016 0.000 0.978 166 T CB 0.203 69.083 68.868 0.020 0.000 1.169 166 T HN 0.397 nan 8.240 nan 0.000 0.489 167 S N 0.959 116.623 115.700 -0.059 0.000 2.525 167 S HA 0.433 4.875 4.470 -0.046 0.000 0.285 167 S C 1.630 176.135 174.600 -0.159 0.000 1.283 167 S CA 0.836 58.980 58.200 -0.093 0.000 1.072 167 S CB -0.514 62.650 63.200 -0.061 0.000 0.867 167 S HN 1.509 nan 8.310 nan 0.000 0.492 168 G N 2.999 111.669 108.800 -0.217 0.000 2.179 168 G HA2 -0.227 3.706 3.960 -0.046 0.000 0.260 168 G HA3 -0.227 3.706 3.960 -0.046 0.000 0.260 168 G C 0.138 174.780 174.900 -0.430 0.000 0.977 168 G CA 0.119 45.041 45.100 -0.298 0.000 0.641 168 G HN 0.972 nan 8.290 nan 0.000 0.533 169 V N 0.683 120.368 119.914 -0.382 0.000 2.583 169 V HA 0.535 4.628 4.120 -0.046 0.000 0.287 169 V C 0.326 176.186 176.094 -0.390 0.000 1.051 169 V CA -0.046 62.056 62.300 -0.331 0.000 1.010 169 V CB 1.250 32.993 31.823 -0.134 0.000 0.988 169 V HN 0.420 nan 8.190 nan 0.000 0.478 170 H N 1.403 120.410 119.070 -0.104 0.000 3.013 170 H HA 0.388 4.917 4.556 -0.044 0.000 0.326 170 H C -0.529 174.685 175.328 -0.189 0.000 0.973 170 H CA -0.455 55.461 56.048 -0.220 0.000 1.369 170 H CB 1.468 31.016 29.762 -0.357 0.000 1.598 170 H HN 0.615 nan 8.280 nan 0.000 0.518 171 T N 4.577 119.119 114.554 -0.020 0.000 2.770 171 T HA 0.221 4.543 4.350 -0.046 0.000 0.297 171 T C -0.101 174.574 174.700 -0.041 0.000 0.997 171 T CA -0.571 61.570 62.100 0.068 0.000 0.949 171 T CB -0.004 68.930 68.868 0.110 0.000 0.941 171 T HN 0.215 nan 8.240 nan 0.000 0.457 172 F N 3.884 123.910 119.950 0.127 0.000 2.459 172 F HA 0.325 4.824 4.527 -0.047 0.000 0.346 172 F C -1.594 174.264 175.800 0.095 0.000 1.128 172 F CA -2.083 55.974 58.000 0.095 0.000 1.268 172 F CB -0.049 39.002 39.000 0.085 0.000 1.161 172 F HN 0.337 nan 8.300 nan 0.000 0.583 173 P HA 0.134 nan 4.420 nan 0.000 0.268 173 P C -0.941 176.490 177.300 0.219 0.000 1.205 173 P CA -0.193 63.016 63.100 0.182 0.000 0.771 173 P CB 0.522 32.311 31.700 0.148 0.000 0.858 174 A N 2.882 125.820 122.820 0.198 0.000 2.445 174 A HA 0.347 4.640 4.320 -0.046 0.000 0.242 174 A C -0.174 177.567 177.584 0.262 0.000 1.075 174 A CA 0.088 52.273 52.037 0.247 0.000 0.777 174 A CB 0.027 19.158 19.000 0.217 0.000 1.013 174 A HN 0.388 nan 8.150 nan 0.000 0.493 175 V N 3.191 123.248 119.914 0.239 0.000 2.604 175 V HA 0.277 4.369 4.120 -0.046 0.000 0.305 175 V C -0.421 175.728 176.094 0.092 0.000 1.043 175 V CA -0.731 61.668 62.300 0.164 0.000 0.888 175 V CB 1.604 33.483 31.823 0.092 0.000 0.995 175 V HN 0.807 nan 8.190 nan 0.000 0.429 176 L N 4.815 126.034 121.223 -0.007 0.000 2.410 176 L HA 0.340 4.653 4.340 -0.046 0.000 0.273 176 L C 0.397 177.189 176.870 -0.131 0.000 1.152 176 L CA 0.654 55.364 54.840 -0.216 0.000 0.855 176 L CB 0.837 42.747 42.059 -0.248 0.000 1.129 176 L HN 0.711 nan 8.230 nan 0.000 0.463 177 Q N 1.265 120.973 119.800 -0.154 0.000 2.180 177 Q HA 0.274 4.587 4.340 -0.046 0.000 0.241 177 Q C 1.185 177.123 176.000 -0.103 0.000 0.970 177 Q CA 0.046 55.792 55.803 -0.095 0.000 0.919 177 Q CB 0.919 29.613 28.738 -0.075 0.000 1.222 177 Q HN 0.757 nan 8.270 nan 0.000 0.482 178 S N -0.466 115.190 115.700 -0.073 0.000 2.419 178 S HA -0.197 4.245 4.470 -0.046 0.000 0.235 178 S C 1.737 176.288 174.600 -0.082 0.000 1.019 178 S CA 1.547 59.706 58.200 -0.069 0.000 0.982 178 S CB -0.456 62.714 63.200 -0.049 0.000 0.789 178 S HN 0.663 nan 8.310 nan 0.000 0.490 179 S N 0.583 116.231 115.700 -0.087 0.000 2.515 179 S HA 0.358 4.801 4.470 -0.046 0.000 0.231 179 S C 1.694 176.212 174.600 -0.137 0.000 0.987 179 S CA 0.556 58.701 58.200 -0.093 0.000 0.936 179 S CB -0.851 62.306 63.200 -0.072 0.000 0.766 179 S HN 1.557 nan 8.310 nan 0.000 0.528 180 G N 0.453 109.149 108.800 -0.173 0.000 2.157 180 G HA2 -0.201 3.731 3.960 -0.046 0.000 0.248 180 G HA3 -0.201 3.731 3.960 -0.046 0.000 0.248 180 G C -0.148 174.567 174.900 -0.307 0.000 0.979 180 G CA 0.263 45.218 45.100 -0.241 0.000 0.650 180 G HN 0.538 nan 8.290 nan 0.000 0.529 181 L N -0.400 120.669 121.223 -0.256 0.000 2.330 181 L HA 0.693 5.006 4.340 -0.046 0.000 0.271 181 L C 0.471 177.127 176.870 -0.357 0.000 1.013 181 L CA -1.589 53.109 54.840 -0.236 0.000 0.816 181 L CB 1.086 43.083 42.059 -0.102 0.000 1.287 181 L HN 0.072 nan 8.230 nan 0.000 0.435 182 Y N 0.260 120.331 120.300 -0.382 0.000 2.316 182 Y HA 0.451 4.974 4.550 -0.046 0.000 0.324 182 Y C 0.611 176.209 175.900 -0.502 0.000 1.267 182 Y CA 0.119 57.895 58.100 -0.539 0.000 1.311 182 Y CB 1.677 39.569 38.460 -0.948 0.000 1.267 182 Y HN 0.491 nan 8.280 nan 0.000 0.516 183 S N 1.940 117.642 115.700 0.004 0.000 2.537 183 S HA 0.818 5.260 4.470 -0.046 0.000 0.270 183 S C -1.913 172.824 174.600 0.229 0.000 1.142 183 S CA -0.637 57.652 58.200 0.147 0.000 0.870 183 S CB 0.762 64.020 63.200 0.096 0.000 1.112 183 S HN 0.624 nan 8.310 nan 0.000 0.466 184 L N 0.353 121.739 121.223 0.270 0.000 2.775 184 L HA 0.912 5.225 4.340 -0.046 0.000 0.263 184 L C -0.900 176.105 176.870 0.226 0.000 1.017 184 L CA -0.486 54.504 54.840 0.249 0.000 0.891 184 L CB 1.298 43.537 42.059 0.299 0.000 1.482 184 L HN 0.446 nan 8.230 nan 0.000 0.410 185 S N -0.091 115.762 115.700 0.255 0.000 2.568 185 S HA 0.847 5.290 4.470 -0.046 0.000 0.293 185 S C -1.151 173.706 174.600 0.428 0.000 1.089 185 S CA -0.529 57.834 58.200 0.273 0.000 0.945 185 S CB 1.774 65.077 63.200 0.171 0.000 1.077 185 S HN 0.901 nan 8.310 nan 0.000 0.485 186 S N 1.802 117.739 115.700 0.395 0.000 2.561 186 S HA 0.765 5.208 4.470 -0.046 0.000 0.303 186 S C -0.740 174.165 174.600 0.508 0.000 1.110 186 S CA -0.573 57.900 58.200 0.455 0.000 1.034 186 S CB 0.448 63.903 63.200 0.425 0.000 1.010 186 S HN 0.742 nan 8.310 nan 0.000 0.482 187 V N 2.340 122.473 119.914 0.364 0.000 3.074 187 V HA 1.018 5.111 4.120 -0.046 0.000 0.314 187 V C -0.689 175.309 176.094 -0.161 0.000 1.117 187 V CA -0.727 61.660 62.300 0.146 0.000 1.014 187 V CB 1.517 33.468 31.823 0.214 0.000 1.057 187 V HN 0.762 nan 8.190 nan 0.000 0.438 188 V N 1.500 121.177 119.914 -0.395 0.000 2.969 188 V HA 0.794 4.887 4.120 -0.046 0.000 0.304 188 V C -0.299 175.558 176.094 -0.395 0.000 1.192 188 V CA 0.508 62.494 62.300 -0.522 0.000 0.962 188 V CB 2.696 33.941 31.823 -0.963 0.000 1.045 188 V HN 1.491 nan 8.190 nan 0.000 0.428 189 T N 3.372 117.749 114.554 -0.294 0.000 2.824 189 T HA 0.846 5.169 4.350 -0.046 0.000 0.280 189 T C -0.457 174.106 174.700 -0.228 0.000 0.995 189 T CA -0.261 61.711 62.100 -0.214 0.000 1.009 189 T CB 1.358 70.156 68.868 -0.117 0.000 0.955 189 T HN 1.599 nan 8.240 nan 0.000 0.452 190 V N -1.144 118.642 119.914 -0.212 0.000 3.159 190 V HA 0.839 4.932 4.120 -0.046 0.000 0.308 190 V C -3.049 173.002 176.094 -0.073 0.000 1.190 190 V CA -3.161 59.048 62.300 -0.151 0.000 1.037 190 V CB 1.918 33.607 31.823 -0.223 0.000 1.060 190 V HN 0.761 nan 8.190 nan 0.000 0.437 191 P HA 0.183 nan 4.420 nan 0.000 0.267 191 P C 0.647 177.956 177.300 0.015 0.000 1.205 191 P CA 0.316 63.416 63.100 0.001 0.000 0.765 191 P CB 1.357 33.066 31.700 0.016 0.000 0.828 192 S N 2.177 117.880 115.700 0.005 0.000 2.440 192 S HA -0.144 4.299 4.470 -0.046 0.000 0.238 192 S C 1.852 176.471 174.600 0.031 0.000 1.010 192 S CA 1.792 60.001 58.200 0.014 0.000 0.972 192 S CB -0.669 62.535 63.200 0.007 0.000 0.774 192 S HN 0.726 nan 8.310 nan 0.000 0.501 193 S N 1.646 117.364 115.700 0.030 0.000 2.515 193 S HA -0.029 4.413 4.470 -0.046 0.000 0.231 193 S C 1.764 176.391 174.600 0.045 0.000 0.987 193 S CA 0.833 59.052 58.200 0.031 0.000 0.936 193 S CB -0.421 62.792 63.200 0.022 0.000 0.766 193 S HN 0.596 nan 8.310 nan 0.000 0.528 194 S N 1.255 116.997 115.700 0.070 0.000 2.496 194 S HA 0.261 4.703 4.470 -0.046 0.000 0.224 194 S C 0.628 175.306 174.600 0.129 0.000 0.996 194 S CA -0.440 57.819 58.200 0.100 0.000 0.927 194 S CB -0.783 62.516 63.200 0.164 0.000 0.774 194 S HN 0.514 nan 8.310 nan 0.000 0.524 195 L N 2.519 123.821 121.223 0.132 0.000 2.530 195 L HA 0.421 4.734 4.340 -0.046 0.000 0.273 195 L C 1.487 178.405 176.870 0.080 0.000 1.141 195 L CA 0.595 55.517 54.840 0.138 0.000 0.905 195 L CB -0.077 42.042 42.059 0.100 0.000 1.202 195 L HN 0.578 nan 8.230 nan 0.000 0.473 196 G N 1.876 110.716 108.800 0.066 0.000 2.231 196 G HA2 -0.270 3.662 3.960 -0.046 0.000 0.206 196 G HA3 -0.270 3.662 3.960 -0.046 0.000 0.206 196 G C 0.715 175.621 174.900 0.010 0.000 0.996 196 G CA 0.355 45.476 45.100 0.035 0.000 0.645 196 G HN 0.563 nan 8.290 nan 0.000 0.498 197 T N -1.166 113.388 114.554 0.000 0.000 2.955 197 T HA 0.346 4.668 4.350 -0.046 0.000 0.251 197 T C 0.527 175.188 174.700 -0.066 0.000 1.002 197 T CA 1.437 63.525 62.100 -0.021 0.000 0.970 197 T CB 0.044 68.907 68.868 -0.007 0.000 1.091 197 T HN 0.249 nan 8.240 nan 0.000 0.495 198 Q N 1.869 121.596 119.800 -0.123 0.000 2.337 198 Q HA 0.415 4.728 4.340 -0.046 0.000 0.270 198 Q C -1.235 174.481 176.000 -0.474 0.000 1.043 198 Q CA -0.172 55.463 55.803 -0.279 0.000 0.794 198 Q CB 2.191 30.735 28.738 -0.323 0.000 1.281 198 Q HN 0.239 nan 8.270 nan 0.000 0.446 199 T N 3.535 117.860 114.554 -0.382 0.000 2.856 199 T HA 0.411 4.734 4.350 -0.046 0.000 0.292 199 T C -0.861 173.586 174.700 -0.422 0.000 0.980 199 T CA 0.119 62.044 62.100 -0.290 0.000 1.091 199 T CB 0.108 68.911 68.868 -0.108 0.000 0.936 199 T HN 0.238 nan 8.240 nan 0.000 0.503 200 Y N 2.310 122.686 120.300 0.127 0.000 2.331 200 Y HA 0.582 5.142 4.550 0.017 0.000 0.334 200 Y C 0.082 176.141 175.900 0.265 0.000 0.960 200 Y CA -1.192 57.045 58.100 0.229 0.000 1.130 200 Y CB 0.907 39.504 38.460 0.228 0.000 1.164 200 Y HN 0.445 nan 8.280 nan 0.000 0.458 201 I N 3.830 124.632 120.570 0.388 0.000 2.499 201 I HA 0.372 4.515 4.170 -0.046 0.000 0.288 201 I C -0.700 175.344 176.117 -0.122 0.000 1.048 201 I CA -0.961 60.419 61.300 0.132 0.000 1.062 201 I CB 1.507 39.535 38.000 0.047 0.000 1.238 201 I HN 0.649 nan 8.210 nan 0.000 0.426 202 c N 2.818 121.115 118.600 -0.506 0.000 2.307 202 c HA 0.580 5.123 4.570 -0.046 0.000 0.340 202 c C -0.166 173.623 174.090 -0.502 0.000 1.275 202 c CA -0.832 54.880 56.329 -1.029 0.000 1.811 202 c CB -0.694 40.978 42.510 -1.396 0.000 2.372 202 c HN 0.784 nan 8.230 nan 0.000 0.531 203 N N 2.315 120.765 118.700 -0.417 0.000 2.457 203 N HA 0.534 5.247 4.740 -0.046 0.000 0.250 203 N C -0.825 174.548 175.510 -0.228 0.000 0.982 203 N CA -0.437 52.470 53.050 -0.239 0.000 0.941 203 N CB 1.576 39.970 38.487 -0.156 0.000 1.120 203 N HN 0.644 nan 8.380 nan 0.000 0.505 204 V N 2.175 121.972 119.914 -0.195 0.000 2.427 204 V HA 0.366 4.459 4.120 -0.046 0.000 0.286 204 V C -0.093 175.927 176.094 -0.125 0.000 1.034 204 V CA -0.802 61.395 62.300 -0.171 0.000 0.893 204 V CB 1.252 32.967 31.823 -0.180 0.000 0.982 204 V HN 0.764 nan 8.190 nan 0.000 0.452 205 N N 2.018 120.652 118.700 -0.109 0.000 2.461 205 N HA 0.362 5.074 4.740 -0.046 0.000 0.284 205 N C -1.378 174.099 175.510 -0.055 0.000 1.049 205 N CA -0.594 52.411 53.050 -0.075 0.000 0.889 205 N CB 1.033 39.477 38.487 -0.071 0.000 1.365 205 N HN 0.861 nan 8.380 nan 0.000 0.499 206 H N 3.918 122.894 119.070 -0.157 0.000 2.632 206 H HA 0.289 4.817 4.556 -0.046 0.000 0.258 206 H C 0.528 175.791 175.328 -0.108 0.000 1.278 206 H CA -0.478 55.465 56.048 -0.174 0.000 1.352 206 H CB 0.592 30.237 29.762 -0.195 0.000 1.418 206 H HN 0.458 nan 8.280 nan 0.000 0.513 207 K N 3.602 123.836 120.400 -0.277 0.000 2.074 207 K HA -0.080 4.213 4.320 -0.046 0.000 0.209 207 K C -0.935 175.470 176.600 -0.325 0.000 1.048 207 K CA 1.162 57.303 56.287 -0.243 0.000 0.926 207 K CB -1.149 31.247 32.500 -0.174 0.000 0.713 207 K HN 0.530 nan 8.250 nan 0.000 0.444 208 P HA -0.124 nan 4.420 nan 0.000 0.216 208 P C 1.188 178.332 177.300 -0.260 0.000 1.150 208 P CA 1.692 64.544 63.100 -0.414 0.000 0.843 208 P CB 0.019 31.413 31.700 -0.511 0.000 0.787 209 S N -3.045 112.493 115.700 -0.271 0.000 2.554 209 S HA 0.171 4.614 4.470 -0.046 0.000 0.226 209 S C 0.819 175.412 174.600 -0.011 0.000 0.980 209 S CA 0.016 58.213 58.200 -0.004 0.000 0.939 209 S CB -1.034 62.303 63.200 0.228 0.000 0.832 209 S HN 0.011 nan 8.310 nan 0.000 0.486 210 N N 1.289 119.943 118.700 -0.076 0.000 2.721 210 N HA -0.154 4.559 4.740 -0.046 0.000 0.249 210 N C -1.086 174.414 175.510 -0.017 0.000 1.072 210 N CA 1.148 54.167 53.050 -0.051 0.000 0.710 210 N CB -1.990 36.474 38.487 -0.039 0.000 0.993 210 N HN 0.525 nan 8.380 nan 0.000 0.547 211 T N 0.985 115.547 114.554 0.014 0.000 2.728 211 T HA 0.328 4.651 4.350 -0.046 0.000 0.296 211 T C 0.224 174.918 174.700 -0.011 0.000 0.940 211 T CA -0.330 61.783 62.100 0.021 0.000 1.013 211 T CB 1.277 70.184 68.868 0.064 0.000 0.912 211 T HN 0.250 nan 8.240 nan 0.000 0.484 212 K N 3.415 123.797 120.400 -0.030 0.000 2.358 212 K HA 0.621 4.914 4.320 -0.046 0.000 0.260 212 K C -1.493 175.072 176.600 -0.059 0.000 0.956 212 K CA -0.640 55.617 56.287 -0.049 0.000 0.834 212 K CB 0.976 33.450 32.500 -0.044 0.000 1.102 212 K HN 0.345 nan 8.250 nan 0.000 0.431 213 V N 3.833 123.697 119.914 -0.083 0.000 2.656 213 V HA 0.465 4.558 4.120 -0.046 0.000 0.307 213 V C -1.103 174.926 176.094 -0.109 0.000 1.051 213 V CA -0.897 61.347 62.300 -0.094 0.000 0.893 213 V CB 2.172 33.924 31.823 -0.117 0.000 0.999 213 V HN 0.785 nan 8.190 nan 0.000 0.426 214 D N 3.476 123.821 120.400 -0.092 0.000 2.481 214 D HA 0.429 5.041 4.640 -0.046 0.000 0.246 214 D C -0.675 175.577 176.300 -0.081 0.000 1.109 214 D CA -0.572 53.371 54.000 -0.095 0.000 0.845 214 D CB 2.575 43.336 40.800 -0.065 0.000 1.160 214 D HN 0.341 nan 8.370 nan 0.000 0.534 215 K N 1.995 122.334 120.400 -0.102 0.000 2.450 215 K HA 0.215 4.508 4.320 -0.046 0.000 0.257 215 K C -0.657 175.937 176.600 -0.011 0.000 0.953 215 K CA -0.725 55.528 56.287 -0.056 0.000 0.844 215 K CB 1.334 33.793 32.500 -0.068 0.000 1.103 215 K HN 0.097 nan 8.250 nan 0.000 0.429 216 K N 3.326 123.747 120.400 0.035 0.000 2.276 216 K HA 0.288 4.580 4.320 -0.046 0.000 0.283 216 K C -0.996 175.685 176.600 0.134 0.000 1.044 216 K CA -0.578 55.762 56.287 0.088 0.000 0.944 216 K CB 0.760 33.301 32.500 0.068 0.000 1.012 216 K HN 0.366 nan 8.250 nan 0.000 0.472 217 V N 5.090 125.135 119.914 0.219 0.000 2.347 217 V HA 0.261 4.354 4.120 -0.046 0.000 0.280 217 V C -0.533 175.691 176.094 0.217 0.000 1.021 217 V CA -0.628 61.813 62.300 0.235 0.000 0.847 217 V CB 1.115 33.141 31.823 0.338 0.000 0.990 217 V HN 0.841 nan 8.190 nan 0.000 0.444 218 E N 5.918 126.211 120.200 0.154 0.000 2.277 218 E HA 0.553 4.875 4.350 -0.046 0.000 0.266 218 E C -2.435 174.228 176.600 0.104 0.000 0.901 218 E CA -1.791 54.686 56.400 0.129 0.000 0.782 218 E CB 2.209 31.966 29.700 0.095 0.000 1.228 218 E HN 0.500 nan 8.360 nan 0.000 0.424 219 P HA 0.000 nan 4.420 nan 0.000 0.216 219 P CA 0.000 63.141 63.100 0.068 0.000 0.800 219 P CB 0.000 31.739 31.700 0.064 0.000 0.726