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 1yep_1_B DATA FIRST_RESID 1 DATA SEQUENCE SLINTKIKPF KNQAFKNGEF IEVTEKDTEG RWSVFFFYPA DFTFVCPTEL DATA SEQUENCE GDVADHYEEL QKLGVDVYSV STDTHFTHKA WHSSSETIAK IKYAMIGDPT DATA SEQUENCE GALTRNFDNM REDEGLADRA TFVVDPQGII QAIEVTAEGI GRDASDLLRK DATA SEQUENCE IKAAQYVAAH PGEVC 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.643 174.600 0.072 0.000 1.055 1 S CA 0.000 58.238 58.200 0.063 0.000 1.107 1 S CB 0.000 63.242 63.200 0.070 0.000 0.593 2 L N 0.684 121.981 121.223 0.124 0.000 2.612 2 L HA 0.380 4.720 4.340 0.000 0.000 0.230 2 L C 0.711 177.651 176.870 0.116 0.000 1.140 2 L CA -0.095 54.806 54.840 0.103 0.000 0.896 2 L CB -0.338 41.795 42.059 0.123 0.000 1.065 2 L HN 0.621 nan 8.230 nan 0.000 0.447 3 I N 1.348 121.993 120.570 0.124 0.000 2.919 3 I HA -0.209 3.961 4.170 0.000 0.000 0.303 3 I C 1.371 177.536 176.117 0.081 0.000 1.221 3 I CA 0.707 62.076 61.300 0.116 0.000 1.444 3 I CB -0.196 37.857 38.000 0.089 0.000 1.331 3 I HN 0.343 nan 8.210 nan 0.000 0.572 4 N N 2.844 121.595 118.700 0.086 0.000 2.741 4 N HA -0.195 4.545 4.740 0.000 0.000 0.251 4 N C -0.380 175.147 175.510 0.028 0.000 1.112 4 N CA 1.041 54.126 53.050 0.057 0.000 0.750 4 N CB -0.715 37.800 38.487 0.048 0.000 1.119 4 N HN 0.896 nan 8.380 nan 0.000 0.561 5 T N -2.461 112.104 114.554 0.019 0.000 2.949 5 T HA 0.504 4.854 4.350 0.000 0.000 0.287 5 T C 0.018 174.691 174.700 -0.045 0.000 1.034 5 T CA -0.860 61.226 62.100 -0.024 0.000 1.018 5 T CB 2.880 71.718 68.868 -0.050 0.000 1.135 5 T HN 0.221 nan 8.240 nan 0.000 0.532 6 K N 1.460 121.816 120.400 -0.073 0.000 2.172 6 K HA 0.466 4.786 4.320 0.000 0.000 0.276 6 K C 0.598 177.103 176.600 -0.159 0.000 1.013 6 K CA -1.060 55.176 56.287 -0.085 0.000 0.913 6 K CB 0.485 32.944 32.500 -0.068 0.000 1.055 6 K HN 0.727 nan 8.250 nan 0.000 0.461 7 I N 0.035 120.499 120.570 -0.176 0.000 2.993 7 I HA 0.098 4.268 4.170 0.000 0.000 0.286 7 I C -0.388 175.586 176.117 -0.239 0.000 1.215 7 I CA -0.241 60.860 61.300 -0.332 0.000 1.393 7 I CB 0.485 38.318 38.000 -0.278 0.000 1.371 7 I HN 0.460 nan 8.210 nan 0.000 0.602 8 K N 3.558 123.775 120.400 -0.306 0.000 2.095 8 K HA 0.503 4.823 4.320 0.000 0.000 0.252 8 K C -2.382 174.208 176.600 -0.015 0.000 0.977 8 K CA -1.531 54.657 56.287 -0.164 0.000 0.900 8 K CB 0.833 33.211 32.500 -0.202 0.000 1.060 8 K HN 0.436 nan 8.250 nan 0.000 0.449 9 P HA 0.043 nan 4.420 nan 0.000 0.269 9 P C -1.186 176.181 177.300 0.111 0.000 1.209 9 P CA 0.070 63.170 63.100 -0.001 0.000 0.776 9 P CB 0.298 31.968 31.700 -0.051 0.000 0.876 10 F N -1.054 118.865 119.950 -0.052 0.000 2.686 10 F HA 0.731 5.258 4.527 0.000 0.000 0.311 10 F C -1.275 174.514 175.800 -0.018 0.000 1.128 10 F CA -1.178 56.803 58.000 -0.030 0.000 0.946 10 F CB 1.985 40.978 39.000 -0.013 0.000 1.336 10 F HN 0.092 nan 8.300 nan 0.000 0.457 11 K N 2.448 122.909 120.400 0.100 0.000 2.695 11 K HA 0.493 4.813 4.320 0.000 0.000 0.255 11 K C -2.221 174.445 176.600 0.109 0.000 1.016 11 K CA -0.448 55.834 56.287 -0.009 0.000 0.928 11 K CB 1.190 33.655 32.500 -0.058 0.000 1.235 11 K HN 0.949 nan 8.250 nan 0.000 0.467 12 N N 1.416 120.206 118.700 0.151 0.000 2.405 12 N HA 0.320 5.060 4.740 0.000 0.000 0.285 12 N C -1.495 174.011 175.510 -0.007 0.000 1.262 12 N CA -0.850 52.258 53.050 0.097 0.000 0.773 12 N CB 1.549 40.142 38.487 0.176 0.000 1.490 12 N HN 0.356 nan 8.380 nan 0.000 0.486 13 Q N 0.524 120.235 119.800 -0.148 0.000 2.230 13 Q HA 0.777 5.117 4.340 0.000 0.000 0.248 13 Q C -0.809 175.070 176.000 -0.201 0.000 0.915 13 Q CA -0.537 55.047 55.803 -0.366 0.000 0.900 13 Q CB 1.737 29.855 28.738 -1.035 0.000 1.229 13 Q HN 0.703 nan 8.270 nan 0.000 0.439 14 A N 1.548 124.316 122.820 -0.087 0.000 2.527 14 A HA 0.743 5.063 4.320 0.000 0.000 0.293 14 A C -1.762 175.994 177.584 0.287 0.000 1.117 14 A CA -0.644 51.484 52.037 0.151 0.000 0.723 14 A CB 1.368 20.480 19.000 0.188 0.000 1.313 14 A HN 0.562 nan 8.150 nan 0.000 0.411 15 F N 0.909 121.004 119.950 0.242 0.000 2.444 15 F HA 0.709 5.236 4.527 0.000 0.000 0.342 15 F C -0.104 175.748 175.800 0.087 0.000 1.121 15 F CA -0.323 57.858 58.000 0.301 0.000 0.997 15 F CB 1.311 40.514 39.000 0.339 0.000 1.130 15 F HN 0.499 nan 8.300 nan 0.000 0.454 16 K N 5.454 125.439 120.400 -0.691 0.000 2.615 16 K HA 0.231 4.551 4.320 0.000 0.000 0.249 16 K C -0.836 175.321 176.600 -0.738 0.000 0.977 16 K CA -0.582 55.353 56.287 -0.586 0.000 0.833 16 K CB 0.757 33.125 32.500 -0.221 0.000 1.208 16 K HN 0.794 nan 8.250 nan 0.000 0.443 17 N N 2.860 121.126 118.700 -0.723 0.000 2.669 17 N HA -0.227 4.513 4.740 0.000 0.000 0.266 17 N C 0.550 175.784 175.510 -0.460 0.000 1.024 17 N CA 1.655 54.428 53.050 -0.462 0.000 0.766 17 N CB -0.935 37.413 38.487 -0.231 0.000 0.898 17 N HN 1.135 nan 8.380 nan 0.000 0.548 18 G N -0.772 107.637 108.800 -0.652 0.000 2.189 18 G HA2 -0.354 3.606 3.960 0.000 0.000 0.267 18 G HA3 -0.354 3.606 3.960 0.000 0.000 0.267 18 G C -0.062 174.644 174.900 -0.323 0.000 0.975 18 G CA 1.020 45.970 45.100 -0.250 0.000 0.644 18 G HN 0.709 nan 8.290 nan 0.000 0.537 19 E N -0.691 119.198 120.200 -0.518 0.000 2.277 19 E HA 0.670 5.020 4.350 0.000 0.000 0.266 19 E C -0.968 175.563 176.600 -0.114 0.000 0.901 19 E CA -1.181 55.050 56.400 -0.283 0.000 0.782 19 E CB 0.841 30.444 29.700 -0.163 0.000 1.228 19 E HN -0.066 nan 8.360 nan 0.000 0.424 20 F N 3.629 123.589 119.950 0.017 0.000 2.410 20 F HA 0.419 4.946 4.527 0.000 0.000 0.349 20 F C 0.420 176.222 175.800 0.002 0.000 1.117 20 F CA -0.976 57.066 58.000 0.069 0.000 1.104 20 F CB 0.624 39.708 39.000 0.141 0.000 1.122 20 F HN 0.351 nan 8.300 nan 0.000 0.483 21 I N -0.830 119.845 120.570 0.176 0.000 3.239 21 I HA 0.679 4.849 4.170 0.000 0.000 0.314 21 I C -1.066 175.067 176.117 0.027 0.000 1.126 21 I CA -1.089 60.259 61.300 0.081 0.000 0.973 21 I CB 2.497 40.535 38.000 0.063 0.000 1.252 21 I HN 0.493 nan 8.210 nan 0.000 0.463 22 E N 1.917 122.128 120.200 0.018 0.000 2.183 22 E HA 0.640 4.990 4.350 0.000 0.000 0.271 22 E C -1.810 174.803 176.600 0.022 0.000 0.919 22 E CA -0.766 55.630 56.400 -0.008 0.000 0.781 22 E CB 2.229 31.913 29.700 -0.026 0.000 1.140 22 E HN 0.561 nan 8.360 nan 0.000 0.402 23 V N 3.592 123.530 119.914 0.040 0.000 2.540 23 V HA 0.504 4.624 4.120 0.000 0.000 0.302 23 V C 0.117 176.137 176.094 -0.124 0.000 1.035 23 V CA -0.496 61.836 62.300 0.053 0.000 0.873 23 V CB 1.513 33.452 31.823 0.193 0.000 0.992 23 V HN 0.931 nan 8.190 nan 0.000 0.428 24 T N -0.427 113.900 114.554 -0.379 0.000 2.831 24 T HA 0.412 4.762 4.350 0.000 0.000 0.287 24 T C 0.781 174.833 174.700 -1.081 0.000 1.070 24 T CA -0.185 61.394 62.100 -0.870 0.000 1.010 24 T CB 1.990 70.594 68.868 -0.441 0.000 1.264 24 T HN 0.640 nan 8.240 nan 0.000 0.532 25 E N 0.674 120.201 120.200 -1.121 0.000 2.204 25 E HA -0.121 4.229 4.350 0.000 0.000 0.194 25 E C 1.315 177.820 176.600 -0.159 0.000 0.989 25 E CA 0.908 57.051 56.400 -0.428 0.000 0.824 25 E CB -0.324 29.279 29.700 -0.162 0.000 0.756 25 E HN 0.558 nan 8.360 nan 0.000 0.477 26 K N 1.225 121.512 120.400 -0.188 0.000 2.113 26 K HA -0.136 4.184 4.320 0.000 0.000 0.208 26 K C 1.611 178.190 176.600 -0.035 0.000 1.047 26 K CA 1.384 57.618 56.287 -0.088 0.000 0.928 26 K CB -0.379 32.067 32.500 -0.089 0.000 0.716 26 K HN 0.315 nan 8.250 nan 0.000 0.446 27 D N 0.300 120.676 120.400 -0.041 0.000 2.351 27 D HA -0.090 4.550 4.640 0.000 0.000 0.216 27 D C 1.612 177.989 176.300 0.129 0.000 0.968 27 D CA 1.423 55.452 54.000 0.049 0.000 0.899 27 D CB 0.151 40.995 40.800 0.073 0.000 0.907 27 D HN 0.431 nan 8.370 nan 0.000 0.514 28 T N -2.526 112.108 114.554 0.134 0.000 3.014 28 T HA 0.060 4.411 4.350 0.000 0.000 0.250 28 T C 0.775 175.548 174.700 0.123 0.000 1.060 28 T CA -0.304 61.918 62.100 0.203 0.000 1.040 28 T CB 0.244 69.302 68.868 0.317 0.000 0.971 28 T HN -0.082 nan 8.240 nan 0.000 0.497 29 E N 1.270 121.512 120.200 0.070 0.000 2.480 29 E HA 0.373 4.723 4.350 0.000 0.000 0.258 29 E C 1.205 177.820 176.600 0.025 0.000 0.984 29 E CA 0.849 57.267 56.400 0.029 0.000 0.930 29 E CB -0.008 29.697 29.700 0.010 0.000 0.936 29 E HN 0.571 nan 8.360 nan 0.000 0.466 30 G N 3.220 112.018 108.800 -0.003 0.000 2.159 30 G HA2 -0.325 3.635 3.960 0.000 0.000 0.256 30 G HA3 -0.325 3.635 3.960 0.000 0.000 0.256 30 G C 0.232 175.141 174.900 0.014 0.000 0.977 30 G CA 0.344 45.444 45.100 -0.001 0.000 0.652 30 G HN 0.492 nan 8.290 nan 0.000 0.531 31 R N -2.053 118.456 120.500 0.015 0.000 2.905 31 R HA 0.591 4.931 4.340 0.000 0.000 0.260 31 R C -1.104 175.205 176.300 0.015 0.000 1.086 31 R CA -0.983 55.160 56.100 0.071 0.000 0.978 31 R CB 0.993 31.373 30.300 0.133 0.000 1.215 31 R HN 0.095 nan 8.270 nan 0.000 0.480 32 W N 0.431 121.791 121.300 0.101 0.000 2.351 32 W HA 0.388 5.048 4.660 0.000 0.000 0.311 32 W C -0.290 176.306 176.519 0.128 0.000 1.168 32 W CA 0.180 57.594 57.345 0.114 0.000 1.200 32 W CB 1.752 31.261 29.460 0.081 0.000 1.221 32 W HN 0.274 nan 8.180 nan 0.000 0.519 33 S N 1.652 117.568 115.700 0.361 0.000 2.542 33 S HA 0.700 5.170 4.470 0.000 0.000 0.293 33 S C -1.127 173.649 174.600 0.293 0.000 1.089 33 S CA -0.848 57.531 58.200 0.299 0.000 0.961 33 S CB 1.875 65.299 63.200 0.374 0.000 1.062 33 S HN 0.137 nan 8.310 nan 0.000 0.483 34 V N 2.989 122.969 119.914 0.111 0.000 2.444 34 V HA 0.488 4.608 4.120 0.000 0.000 0.294 34 V C -1.486 174.600 176.094 -0.014 0.000 1.022 34 V CA -0.522 61.861 62.300 0.139 0.000 0.850 34 V CB 0.946 32.811 31.823 0.070 0.000 0.992 34 V HN 0.821 nan 8.190 nan 0.000 0.426 35 F N 5.112 125.161 119.950 0.164 0.000 2.361 35 F HA 0.499 5.026 4.527 0.000 0.000 0.364 35 F C -0.280 175.536 175.800 0.026 0.000 1.117 35 F CA -0.517 57.460 58.000 -0.039 0.000 1.071 35 F CB 1.264 40.047 39.000 -0.360 0.000 1.188 35 F HN 0.416 nan 8.300 nan 0.000 0.464 36 F N 5.172 125.078 119.950 -0.075 0.000 2.332 36 F HA 0.518 5.045 4.527 0.000 0.000 0.368 36 F C -1.042 174.779 175.800 0.036 0.000 1.110 36 F CA -0.966 57.046 58.000 0.020 0.000 1.087 36 F CB 0.212 39.186 39.000 -0.044 0.000 1.235 36 F HN 0.194 nan 8.300 nan 0.000 0.470 37 F N 5.748 125.671 119.950 -0.045 0.000 2.397 37 F HA 0.483 5.010 4.527 0.000 0.000 0.331 37 F C -0.516 175.326 175.800 0.069 0.000 1.090 37 F CA -0.521 57.498 58.000 0.031 0.000 1.065 37 F CB 1.087 40.075 39.000 -0.020 0.000 1.184 37 F HN 0.437 nan 8.300 nan 0.000 0.499 38 Y N 0.764 121.211 120.300 0.245 0.000 2.597 38 Y HA 0.516 5.066 4.550 0.000 0.000 0.340 38 Y C -2.768 173.234 175.900 0.171 0.000 1.097 38 Y CA -2.687 55.522 58.100 0.182 0.000 1.037 38 Y CB 0.839 39.456 38.460 0.261 0.000 1.305 38 Y HN 0.208 nan 8.280 nan 0.000 0.463 39 P HA 0.079 nan 4.420 nan 0.000 0.214 39 P C -0.422 176.859 177.300 -0.030 0.000 1.162 39 P CA 2.456 65.577 63.100 0.035 0.000 0.879 39 P CB 0.214 31.958 31.700 0.072 0.000 0.786 40 A N -1.782 121.085 122.820 0.079 0.000 2.594 40 A HA 0.423 4.743 4.320 0.000 0.000 0.296 40 A C -1.549 175.993 177.584 -0.070 0.000 1.056 40 A CA -0.678 51.355 52.037 -0.008 0.000 0.693 40 A CB 0.330 19.295 19.000 -0.058 0.000 1.278 40 A HN -0.164 nan 8.150 nan 0.000 0.408 41 D N -0.084 120.152 120.400 -0.274 0.000 2.360 41 D HA 0.537 5.177 4.640 0.000 0.000 0.242 41 D C 0.449 176.187 176.300 -0.936 0.000 1.184 41 D CA 0.445 53.718 54.000 -1.211 0.000 0.930 41 D CB -0.142 40.185 40.800 -0.789 0.000 1.161 41 D HN 0.574 nan 8.370 nan 0.000 0.447 42 F N -2.135 116.948 119.950 -1.445 0.000 3.084 42 F HA -0.293 4.234 4.527 0.000 0.000 0.286 42 F C 1.298 176.930 175.800 -0.280 0.000 0.855 42 F CA 0.627 58.294 58.000 -0.556 0.000 1.091 42 F CB -2.150 36.644 39.000 -0.344 0.000 1.177 42 F HN 0.327 nan 8.300 nan 0.000 0.542 43 T N -3.273 111.202 114.554 -0.132 0.000 2.865 43 T HA 0.402 4.752 4.350 0.000 0.000 0.302 43 T C 0.798 175.510 174.700 0.020 0.000 1.078 43 T CA -0.214 61.764 62.100 -0.203 0.000 0.942 43 T CB 0.530 69.318 68.868 -0.133 0.000 1.387 43 T HN -0.042 nan 8.240 nan 0.000 0.557 44 F N 0.257 120.266 119.950 0.098 0.000 2.776 44 F HA 0.273 4.800 4.527 0.000 0.000 0.300 44 F C 1.173 177.036 175.800 0.106 0.000 1.116 44 F CA -1.136 56.925 58.000 0.101 0.000 1.375 44 F CB -0.886 38.159 39.000 0.074 0.000 1.109 44 F HN 0.469 nan 8.300 nan 0.000 0.585 45 V N -1.624 118.445 119.914 0.258 0.000 2.732 45 V HA 0.292 4.412 4.120 0.000 0.000 0.297 45 V C 0.340 176.557 176.094 0.205 0.000 1.060 45 V CA -1.707 60.712 62.300 0.199 0.000 1.038 45 V CB 0.527 32.445 31.823 0.158 0.000 1.003 45 V HN 0.087 nan 8.190 nan 0.000 0.481 46 C N 4.887 124.281 119.300 0.156 0.000 2.601 46 C HA 0.382 4.842 4.460 0.000 0.000 0.409 46 C C -1.264 173.795 174.990 0.115 0.000 1.293 46 C CA -0.362 58.733 59.018 0.128 0.000 2.101 46 C CB 0.025 27.812 27.740 0.078 0.000 2.639 46 C HN 0.861 nan 8.230 nan 0.000 0.592 47 P HA 0.055 nan 4.420 nan 0.000 0.254 47 P C 1.284 178.560 177.300 -0.041 0.000 1.631 47 P CA 0.395 63.498 63.100 0.005 0.000 0.861 47 P CB -0.327 31.259 31.700 -0.190 0.000 1.663 48 T N -2.796 111.763 114.554 0.008 0.000 2.720 48 T HA -0.248 4.102 4.350 0.000 0.000 0.268 48 T C 1.564 176.265 174.700 0.002 0.000 1.037 48 T CA 1.269 63.369 62.100 -0.000 0.000 1.144 48 T CB -0.663 68.220 68.868 0.025 0.000 0.864 48 T HN 0.223 nan 8.240 nan 0.000 0.444 49 E N 1.190 121.421 120.200 0.052 0.000 2.058 49 E HA -0.074 4.276 4.350 0.000 0.000 0.194 49 E C 2.307 178.852 176.600 -0.093 0.000 0.997 49 E CA 1.463 57.916 56.400 0.089 0.000 0.801 49 E CB -0.430 29.455 29.700 0.309 0.000 0.746 49 E HN 0.492 nan 8.360 nan 0.000 0.450 50 L N 0.223 121.364 121.223 -0.136 0.000 2.141 50 L HA -0.094 4.246 4.340 0.000 0.000 0.209 50 L C 2.511 179.270 176.870 -0.186 0.000 1.094 50 L CA 1.040 55.714 54.840 -0.278 0.000 0.763 50 L CB -0.463 41.426 42.059 -0.283 0.000 0.908 50 L HN 0.229 nan 8.230 nan 0.000 0.437 51 G N -0.789 107.920 108.800 -0.151 0.000 2.403 51 G HA2 -0.269 3.691 3.960 0.000 0.000 0.216 51 G HA3 -0.269 3.691 3.960 0.000 0.000 0.216 51 G C 1.244 176.115 174.900 -0.048 0.000 1.154 51 G CA 0.670 45.699 45.100 -0.117 0.000 0.784 51 G HN 0.274 nan 8.290 nan 0.000 0.538 52 D N 0.366 120.749 120.400 -0.027 0.000 2.117 52 D HA -0.109 4.531 4.640 0.000 0.000 0.197 52 D C 2.668 179.027 176.300 0.098 0.000 0.987 52 D CA 0.810 54.842 54.000 0.054 0.000 0.829 52 D CB -0.215 40.606 40.800 0.036 0.000 0.961 52 D HN 0.155 nan 8.370 nan 0.000 0.460 53 V N 0.804 120.680 119.914 -0.064 0.000 2.427 53 V HA -0.179 3.941 4.120 0.000 0.000 0.248 53 V C 2.598 178.748 176.094 0.093 0.000 1.051 53 V CA 1.661 63.904 62.300 -0.096 0.000 1.048 53 V CB -0.857 30.692 31.823 -0.457 0.000 0.666 53 V HN 0.276 nan 8.190 nan 0.000 0.456 54 A N -0.009 122.889 122.820 0.130 0.000 1.902 54 A HA -0.243 4.077 4.320 0.000 0.000 0.217 54 A C 1.971 179.621 177.584 0.111 0.000 1.181 54 A CA 1.923 54.046 52.037 0.143 0.000 0.623 54 A CB -0.605 18.369 19.000 -0.044 0.000 0.818 54 A HN 0.528 nan 8.150 nan 0.000 0.443 55 D N -0.656 119.780 120.400 0.060 0.000 2.182 55 D HA -0.131 4.509 4.640 0.000 0.000 0.201 55 D C 1.008 177.260 176.300 -0.079 0.000 0.986 55 D CA 1.439 55.424 54.000 -0.025 0.000 0.847 55 D CB -0.369 40.386 40.800 -0.074 0.000 0.942 55 D HN 0.698 nan 8.370 nan 0.000 0.467 56 H N -1.599 117.489 119.070 0.031 0.000 2.529 56 H HA 0.094 4.650 4.556 0.000 0.000 0.277 56 H C 1.074 176.441 175.328 0.065 0.000 1.004 56 H CA -0.269 55.792 56.048 0.022 0.000 1.167 56 H CB 0.057 29.815 29.762 -0.007 0.000 1.445 56 H HN 0.059 nan 8.280 nan 0.000 0.554 57 Y N 1.774 122.110 120.300 0.059 0.000 2.070 57 Y HA -0.264 4.286 4.550 0.000 0.000 0.280 57 Y C 2.188 178.092 175.900 0.007 0.000 1.148 57 Y CA 1.978 60.099 58.100 0.036 0.000 1.125 57 Y CB -0.175 38.338 38.460 0.089 0.000 0.975 57 Y HN 0.203 nan 8.280 nan 0.000 0.492 58 E N -0.173 119.975 120.200 -0.086 0.000 2.086 58 E HA -0.334 4.016 4.350 0.000 0.000 0.200 58 E C 2.250 178.750 176.600 -0.167 0.000 1.012 58 E CA 1.818 58.109 56.400 -0.182 0.000 0.812 58 E CB -0.272 29.379 29.700 -0.081 0.000 0.743 58 E HN 0.669 nan 8.360 nan 0.000 0.453 59 E N 0.120 120.267 120.200 -0.088 0.000 2.150 59 E HA -0.185 4.165 4.350 0.000 0.000 0.193 59 E C 2.026 178.578 176.600 -0.079 0.000 0.985 59 E CA 0.629 56.992 56.400 -0.062 0.000 0.814 59 E CB 0.018 29.712 29.700 -0.008 0.000 0.752 59 E HN 0.269 nan 8.360 nan 0.000 0.466 60 L N 0.562 121.731 121.223 -0.091 0.000 2.109 60 L HA -0.138 4.202 4.340 0.000 0.000 0.207 60 L C 2.682 179.454 176.870 -0.164 0.000 1.086 60 L CA 0.687 55.469 54.840 -0.096 0.000 0.760 60 L CB -0.223 41.817 42.059 -0.033 0.000 0.910 60 L HN 0.157 nan 8.230 nan 0.000 0.437 61 Q N 0.119 119.734 119.800 -0.308 0.000 2.167 61 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 61 Q C 2.122 178.031 176.000 -0.153 0.000 0.970 61 Q CA 1.140 56.769 55.803 -0.290 0.000 0.855 61 Q CB -0.051 28.416 28.738 -0.453 0.000 0.911 61 Q HN 0.469 nan 8.270 nan 0.000 0.438 62 K N 0.478 120.798 120.400 -0.133 0.000 2.057 62 K HA -0.066 4.254 4.320 0.000 0.000 0.207 62 K C 1.968 178.530 176.600 -0.062 0.000 1.049 62 K CA 0.796 57.033 56.287 -0.083 0.000 0.931 62 K CB -0.054 32.403 32.500 -0.073 0.000 0.714 62 K HN 0.167 nan 8.250 nan 0.000 0.440 63 L N -0.099 121.080 121.223 -0.073 0.000 2.610 63 L HA 0.033 4.373 4.340 0.000 0.000 0.232 63 L C 0.913 177.762 176.870 -0.035 0.000 1.149 63 L CA 0.412 55.207 54.840 -0.075 0.000 0.872 63 L CB -0.242 41.747 42.059 -0.117 0.000 0.992 63 L HN 0.424 nan 8.230 nan 0.000 0.447 64 G N 0.566 109.359 108.800 -0.012 0.000 2.198 64 G HA2 -0.228 3.732 3.960 0.000 0.000 0.257 64 G HA3 -0.228 3.732 3.960 0.000 0.000 0.257 64 G C -0.093 174.876 174.900 0.115 0.000 1.042 64 G CA 0.022 45.154 45.100 0.054 0.000 0.791 64 G HN 0.125 nan 8.290 nan 0.000 0.502 65 V N 1.012 120.956 119.914 0.051 0.000 2.347 65 V HA 0.414 4.534 4.120 0.000 0.000 0.280 65 V C -0.097 176.020 176.094 0.037 0.000 1.021 65 V CA -1.107 61.255 62.300 0.103 0.000 0.847 65 V CB 1.651 33.510 31.823 0.061 0.000 0.990 65 V HN 0.287 nan 8.190 nan 0.000 0.444 66 D N 3.225 123.652 120.400 0.045 0.000 2.264 66 D HA 0.496 5.136 4.640 0.000 0.000 0.249 66 D C -0.428 175.711 176.300 -0.269 0.000 1.070 66 D CA -0.044 53.894 54.000 -0.104 0.000 0.912 66 D CB 2.483 43.200 40.800 -0.138 0.000 1.193 66 D HN 0.257 nan 8.370 nan 0.000 0.427 67 V N 2.469 122.127 119.914 -0.426 0.000 2.604 67 V HA 0.345 4.465 4.120 0.000 0.000 0.305 67 V C -1.090 174.502 176.094 -0.837 0.000 1.043 67 V CA -0.720 61.238 62.300 -0.570 0.000 0.888 67 V CB 1.198 32.645 31.823 -0.626 0.000 0.995 67 V HN 0.396 nan 8.190 nan 0.000 0.429 68 Y N 2.069 122.140 120.300 -0.382 0.000 2.327 68 Y HA 0.510 5.060 4.550 0.000 0.000 0.325 68 Y C 0.507 176.291 175.900 -0.194 0.000 0.999 68 Y CA -0.692 57.240 58.100 -0.279 0.000 1.195 68 Y CB 2.044 40.237 38.460 -0.445 0.000 1.132 68 Y HN 0.655 nan 8.280 nan 0.000 0.455 69 S N 1.929 117.703 115.700 0.123 0.000 2.586 69 S HA 0.858 5.328 4.470 0.000 0.000 0.274 69 S C -0.667 174.047 174.600 0.190 0.000 1.281 69 S CA -0.569 57.784 58.200 0.256 0.000 1.035 69 S CB 1.466 64.917 63.200 0.419 0.000 0.962 69 S HN 0.360 nan 8.310 nan 0.000 0.512 70 V N 1.790 121.761 119.914 0.095 0.000 2.760 70 V HA 0.848 4.968 4.120 0.000 0.000 0.309 70 V C -0.225 175.742 176.094 -0.212 0.000 1.077 70 V CA -0.501 61.733 62.300 -0.110 0.000 0.910 70 V CB 1.496 32.967 31.823 -0.586 0.000 1.008 70 V HN 1.231 nan 8.190 nan 0.000 0.424 71 S N 0.960 116.575 115.700 -0.142 0.000 2.607 71 S HA 0.455 4.925 4.470 0.000 0.000 0.273 71 S C 0.493 175.082 174.600 -0.018 0.000 1.148 71 S CA 0.144 58.179 58.200 -0.275 0.000 0.833 71 S CB 1.980 64.786 63.200 -0.658 0.000 1.130 71 S HN 1.124 nan 8.310 nan 0.000 0.470 72 T N -0.961 113.575 114.554 -0.030 0.000 3.215 72 T HA 0.160 4.510 4.350 0.000 0.000 0.254 72 T C 0.171 174.861 174.700 -0.017 0.000 1.149 72 T CA 0.151 62.253 62.100 0.003 0.000 1.042 72 T CB -0.731 68.138 68.868 0.001 0.000 0.966 72 T HN 0.593 nan 8.240 nan 0.000 0.534 73 D N 2.860 123.232 120.400 -0.047 0.000 2.398 73 D HA 0.218 4.858 4.640 0.000 0.000 0.247 73 D C 0.854 177.048 176.300 -0.177 0.000 1.227 73 D CA 0.170 54.108 54.000 -0.103 0.000 0.980 73 D CB 1.100 41.824 40.800 -0.127 0.000 1.106 73 D HN 0.449 nan 8.370 nan 0.000 0.493 74 T N -2.080 112.376 114.554 -0.163 0.000 2.847 74 T HA 0.079 4.429 4.350 0.000 0.000 0.279 74 T C 1.512 176.023 174.700 -0.315 0.000 0.984 74 T CA -0.519 61.518 62.100 -0.105 0.000 0.988 74 T CB 0.786 69.686 68.868 0.053 0.000 1.040 74 T HN 0.434 nan 8.240 nan 0.000 0.528 75 H N 0.206 119.054 119.070 -0.370 0.000 2.457 75 H HA -0.015 4.541 4.556 0.000 0.000 0.294 75 H C 1.607 176.780 175.328 -0.258 0.000 1.064 75 H CA 1.005 56.867 56.048 -0.310 0.000 1.330 75 H CB -0.947 28.536 29.762 -0.465 0.000 1.395 75 H HN 0.662 nan 8.280 nan 0.000 0.541 76 F N 1.999 121.582 119.950 -0.612 0.000 2.134 76 F HA -0.155 4.372 4.527 0.000 0.000 0.299 76 F C 2.745 178.521 175.800 -0.041 0.000 1.097 76 F CA 1.666 59.510 58.000 -0.260 0.000 1.264 76 F CB -0.468 38.370 39.000 -0.269 0.000 1.001 76 F HN 0.127 nan 8.300 nan 0.000 0.479 77 T N -1.590 113.036 114.554 0.119 0.000 2.746 77 T HA -0.185 4.165 4.350 0.000 0.000 0.267 77 T C 1.668 176.532 174.700 0.273 0.000 1.039 77 T CA 1.498 63.716 62.100 0.196 0.000 1.142 77 T CB -0.402 68.529 68.868 0.105 0.000 0.866 77 T HN 0.239 nan 8.240 nan 0.000 0.444 78 H N 1.310 120.485 119.070 0.175 0.000 2.319 78 H HA -0.007 4.549 4.556 0.000 0.000 0.299 78 H C 2.349 177.618 175.328 -0.100 0.000 1.092 78 H CA 1.379 57.526 56.048 0.165 0.000 1.302 78 H CB -0.378 29.515 29.762 0.218 0.000 1.373 78 H HN 0.355 nan 8.280 nan 0.000 0.497 79 K N 0.716 120.978 120.400 -0.231 0.000 2.063 79 K HA -0.116 4.204 4.320 0.000 0.000 0.208 79 K C 2.291 178.776 176.600 -0.192 0.000 1.048 79 K CA 1.286 57.082 56.287 -0.819 0.000 0.928 79 K CB -0.060 32.203 32.500 -0.395 0.000 0.713 79 K HN 0.206 nan 8.250 nan 0.000 0.442 80 A N 0.362 123.251 122.820 0.115 0.000 1.930 80 A HA -0.163 4.157 4.320 0.000 0.000 0.217 80 A C 1.845 179.684 177.584 0.424 0.000 1.175 80 A CA 1.171 53.382 52.037 0.290 0.000 0.627 80 A CB -0.925 18.305 19.000 0.384 0.000 0.815 80 A HN 0.699 nan 8.150 nan 0.000 0.443 81 W N 0.188 121.514 121.300 0.043 0.000 2.402 81 W HA -0.116 4.544 4.660 0.000 0.000 0.286 81 W C 2.127 178.545 176.519 -0.169 0.000 1.221 81 W CA 1.457 58.547 57.345 -0.425 0.000 1.257 81 W CB -0.694 28.325 29.460 -0.736 0.000 1.120 81 W HN 0.633 nan 8.180 nan 0.000 0.551 82 H N -0.408 118.611 119.070 -0.086 0.000 2.421 82 H HA -0.112 4.444 4.556 0.000 0.000 0.298 82 H C 1.717 176.986 175.328 -0.097 0.000 1.087 82 H CA 1.859 57.805 56.048 -0.171 0.000 1.330 82 H CB -0.181 29.504 29.762 -0.128 0.000 1.388 82 H HN 0.183 nan 8.280 nan 0.000 0.526 83 S N -1.300 114.413 115.700 0.021 0.000 2.557 83 S HA 0.157 4.627 4.470 0.000 0.000 0.223 83 S C 1.342 175.967 174.600 0.043 0.000 0.969 83 S CA -0.081 58.131 58.200 0.019 0.000 0.927 83 S CB 0.556 63.809 63.200 0.088 0.000 0.806 83 S HN 0.133 nan 8.310 nan 0.000 0.489 84 S N 0.816 116.560 115.700 0.074 0.000 2.549 84 S HA 0.355 4.825 4.470 0.000 0.000 0.225 84 S C 0.410 175.054 174.600 0.072 0.000 1.039 84 S CA -0.228 58.064 58.200 0.154 0.000 0.942 84 S CB 0.666 64.111 63.200 0.408 0.000 0.881 84 S HN 0.508 nan 8.310 nan 0.000 0.503 85 S N 1.155 116.803 115.700 -0.087 0.000 2.478 85 S HA 0.342 4.812 4.470 0.000 0.000 0.312 85 S C 0.726 175.179 174.600 -0.244 0.000 1.094 85 S CA -0.574 57.522 58.200 -0.174 0.000 1.081 85 S CB 0.951 63.919 63.200 -0.386 0.000 1.007 85 S HN 0.069 nan 8.310 nan 0.000 0.475 86 E N 3.011 123.112 120.200 -0.166 0.000 2.058 86 E HA -0.105 4.245 4.350 0.000 0.000 0.194 86 E C 1.739 178.202 176.600 -0.229 0.000 0.997 86 E CA 1.800 58.099 56.400 -0.169 0.000 0.801 86 E CB -0.639 28.998 29.700 -0.105 0.000 0.746 86 E HN 0.798 nan 8.360 nan 0.000 0.450 87 T N 2.248 116.659 114.554 -0.238 0.000 2.652 87 T HA -0.129 4.221 4.350 0.000 0.000 0.267 87 T C 1.978 176.447 174.700 -0.386 0.000 1.039 87 T CA 1.097 63.037 62.100 -0.267 0.000 1.153 87 T CB -0.160 68.563 68.868 -0.242 0.000 0.863 87 T HN 0.053 nan 8.240 nan 0.000 0.428 88 I N 2.016 122.250 120.570 -0.561 0.000 2.264 88 I HA -0.145 4.025 4.170 0.000 0.000 0.248 88 I C 2.925 178.668 176.117 -0.623 0.000 1.111 88 I CA 0.996 61.888 61.300 -0.681 0.000 1.382 88 I CB -1.783 35.588 38.000 -1.048 0.000 1.060 88 I HN 0.195 nan 8.210 nan 0.000 0.418 89 A N 1.021 123.444 122.820 -0.662 0.000 2.024 89 A HA -0.221 4.099 4.320 0.000 0.000 0.220 89 A C 2.227 179.537 177.584 -0.456 0.000 1.164 89 A CA 1.484 53.046 52.037 -0.791 0.000 0.643 89 A CB -0.585 18.147 19.000 -0.447 0.000 0.806 89 A HN 0.442 nan 8.150 nan 0.000 0.451 90 K N -0.606 119.606 120.400 -0.314 0.000 2.439 90 K HA 0.104 4.424 4.320 0.000 0.000 0.197 90 K C -0.173 176.309 176.600 -0.197 0.000 1.041 90 K CA 0.207 56.376 56.287 -0.197 0.000 0.970 90 K CB -0.173 32.225 32.500 -0.170 0.000 0.773 90 K HN 0.501 nan 8.250 nan 0.000 0.479 91 I N 2.306 122.722 120.570 -0.257 0.000 2.452 91 I HA -0.041 4.129 4.170 0.000 0.000 0.287 91 I C 1.134 177.021 176.117 -0.383 0.000 1.079 91 I CA 0.160 61.159 61.300 -0.502 0.000 1.387 91 I CB 0.794 38.333 38.000 -0.769 0.000 1.404 91 I HN -0.032 nan 8.210 nan 0.000 0.522 92 K N 5.760 125.858 120.400 -0.504 0.000 2.360 92 K HA 0.095 4.415 4.320 0.000 0.000 0.196 92 K C -0.003 176.323 176.600 -0.456 0.000 1.049 92 K CA 0.159 56.256 56.287 -0.317 0.000 1.049 92 K CB 0.173 32.661 32.500 -0.020 0.000 0.881 92 K HN 0.550 nan 8.250 nan 0.000 0.542 93 Y N 0.458 120.305 120.300 -0.755 0.000 2.295 93 Y HA 0.545 5.095 4.550 0.000 0.000 0.331 93 Y C 0.420 176.106 175.900 -0.357 0.000 1.311 93 Y CA -1.814 55.858 58.100 -0.713 0.000 1.430 93 Y CB 0.135 38.020 38.460 -0.958 0.000 1.339 93 Y HN -0.106 nan 8.280 nan 0.000 0.552 94 A N 2.772 125.586 122.820 -0.011 0.000 2.440 94 A HA 0.441 4.761 4.320 0.000 0.000 0.251 94 A C -0.359 177.328 177.584 0.171 0.000 1.089 94 A CA -0.574 51.501 52.037 0.062 0.000 0.779 94 A CB -0.434 18.664 19.000 0.163 0.000 1.022 94 A HN 0.798 nan 8.150 nan 0.000 0.492 95 M N 3.990 123.679 119.600 0.147 0.000 2.036 95 M HA 0.321 4.801 4.480 0.000 0.000 0.337 95 M C -0.822 175.614 176.300 0.227 0.000 1.012 95 M CA 0.187 55.548 55.300 0.103 0.000 0.962 95 M CB 0.609 33.173 32.600 -0.061 0.000 1.423 95 M HN 0.521 nan 8.290 nan 0.000 0.405 96 I N 2.050 122.763 120.570 0.238 0.000 2.474 96 I HA 0.314 4.484 4.170 0.000 0.000 0.287 96 I C 0.963 177.323 176.117 0.405 0.000 1.048 96 I CA -0.233 61.231 61.300 0.273 0.000 1.383 96 I CB 1.069 39.175 38.000 0.176 0.000 1.412 96 I HN 0.675 nan 8.210 nan 0.000 0.531 97 G N 3.066 112.050 108.800 0.306 0.000 2.332 97 G HA2 0.331 4.291 3.960 0.000 0.000 0.310 97 G HA3 0.331 4.291 3.960 0.000 0.000 0.310 97 G C -0.720 174.249 174.900 0.116 0.000 1.123 97 G CA -0.132 45.078 45.100 0.182 0.000 0.873 97 G HN 0.682 nan 8.290 nan 0.000 0.460 98 D N 2.238 122.696 120.400 0.096 0.000 2.886 98 D HA 0.272 4.912 4.640 0.000 0.000 0.355 98 D C -0.949 175.387 176.300 0.060 0.000 1.274 98 D CA -1.555 52.497 54.000 0.087 0.000 0.836 98 D CB 1.176 42.045 40.800 0.115 0.000 1.109 98 D HN 0.183 nan 8.370 nan 0.000 0.488 99 P HA -0.168 nan 4.420 nan 0.000 0.219 99 P C 1.271 178.591 177.300 0.034 0.000 1.146 99 P CA 1.222 64.343 63.100 0.036 0.000 0.808 99 P CB -0.024 31.702 31.700 0.044 0.000 0.779 100 T N -5.122 109.456 114.554 0.041 0.000 3.067 100 T HA 0.235 4.585 4.350 0.000 0.000 0.261 100 T C 1.693 176.412 174.700 0.031 0.000 1.110 100 T CA 0.901 63.021 62.100 0.033 0.000 1.113 100 T CB -1.074 67.815 68.868 0.035 0.000 0.917 100 T HN 0.250 nan 8.240 nan 0.000 0.499 101 G N 0.775 109.601 108.800 0.043 0.000 2.179 101 G HA2 -0.217 3.743 3.960 0.000 0.000 0.260 101 G HA3 -0.217 3.743 3.960 0.000 0.000 0.260 101 G C 1.151 176.077 174.900 0.044 0.000 0.977 101 G CA 0.368 45.493 45.100 0.042 0.000 0.641 101 G HN 1.063 nan 8.290 nan 0.000 0.533 102 A N -0.112 122.738 122.820 0.050 0.000 1.898 102 A HA 0.274 4.594 4.320 0.000 0.000 0.216 102 A C 2.368 179.988 177.584 0.060 0.000 1.181 102 A CA 1.857 53.921 52.037 0.044 0.000 0.620 102 A CB -0.307 18.723 19.000 0.050 0.000 0.819 102 A HN 0.887 nan 8.150 nan 0.000 0.442 103 L N -0.547 120.736 121.223 0.101 0.000 2.017 103 L HA -0.158 4.182 4.340 0.000 0.000 0.208 103 L C 2.665 179.673 176.870 0.231 0.000 1.073 103 L CA 2.184 57.099 54.840 0.125 0.000 0.745 103 L CB -0.666 41.447 42.059 0.089 0.000 0.894 103 L HN 0.407 nan 8.230 nan 0.000 0.432 104 T N -0.553 114.131 114.554 0.217 0.000 2.720 104 T HA -0.208 4.142 4.350 0.000 0.000 0.268 104 T C 1.916 176.579 174.700 -0.062 0.000 1.037 104 T CA 1.268 63.406 62.100 0.064 0.000 1.144 104 T CB -0.174 68.728 68.868 0.057 0.000 0.864 104 T HN 0.344 nan 8.240 nan 0.000 0.444 105 R N 0.926 121.413 120.500 -0.022 0.000 2.115 105 R HA 0.009 4.349 4.340 0.000 0.000 0.230 105 R C 2.351 178.599 176.300 -0.086 0.000 1.111 105 R CA 0.952 57.020 56.100 -0.053 0.000 0.976 105 R CB -0.285 29.994 30.300 -0.035 0.000 0.870 105 R HN 0.312 nan 8.270 nan 0.000 0.445 106 N N 0.526 119.174 118.700 -0.087 0.000 2.137 106 N HA -0.160 4.580 4.740 0.000 0.000 0.190 106 N C 0.995 176.273 175.510 -0.386 0.000 1.017 106 N CA 1.376 54.291 53.050 -0.226 0.000 0.859 106 N CB -0.221 38.103 38.487 -0.271 0.000 1.002 106 N HN 0.153 nan 8.380 nan 0.000 0.428 107 F N 0.408 120.135 119.950 -0.372 0.000 2.692 107 F HA 0.098 4.625 4.527 0.000 0.000 0.303 107 F C 0.557 176.146 175.800 -0.352 0.000 1.114 107 F CA -0.307 57.361 58.000 -0.553 0.000 1.361 107 F CB -0.080 38.338 39.000 -0.970 0.000 1.063 107 F HN -0.102 nan 8.300 nan 0.000 0.550 108 D N 1.344 121.680 120.400 -0.107 0.000 2.708 108 D HA -0.316 4.324 4.640 0.000 0.000 0.236 108 D C 0.492 176.758 176.300 -0.057 0.000 1.146 108 D CA 0.674 54.633 54.000 -0.067 0.000 0.662 108 D CB -1.451 39.326 40.800 -0.037 0.000 1.059 108 D HN 0.476 nan 8.370 nan 0.000 0.428 109 N N -0.534 118.083 118.700 -0.139 0.000 2.282 109 N HA 0.071 4.811 4.740 0.000 0.000 0.240 109 N C 0.017 175.423 175.510 -0.172 0.000 1.182 109 N CA -0.540 52.395 53.050 -0.191 0.000 0.874 109 N CB 0.116 38.329 38.487 -0.458 0.000 1.126 109 N HN 0.167 nan 8.380 nan 0.000 0.516 110 M N 1.554 121.089 119.600 -0.109 0.000 2.233 110 M HA 0.266 4.746 4.480 0.000 0.000 0.355 110 M C -0.556 175.716 176.300 -0.047 0.000 1.191 110 M CA -0.099 55.158 55.300 -0.071 0.000 1.101 110 M CB 0.671 33.241 32.600 -0.050 0.000 1.592 110 M HN -0.117 nan 8.290 nan 0.000 0.461 111 R N 3.779 124.257 120.500 -0.036 0.000 2.287 111 R HA 0.174 4.514 4.340 0.000 0.000 0.327 111 R C 0.495 176.782 176.300 -0.021 0.000 1.109 111 R CA -0.522 55.563 56.100 -0.025 0.000 1.013 111 R CB 0.376 30.665 30.300 -0.019 0.000 1.126 111 R HN 0.682 nan 8.270 nan 0.000 0.503 112 E N 1.837 122.025 120.200 -0.020 0.000 2.160 112 E HA -0.209 4.141 4.350 0.000 0.000 0.195 112 E C 1.028 177.620 176.600 -0.013 0.000 0.991 112 E CA 1.378 57.768 56.400 -0.017 0.000 0.810 112 E CB 0.148 29.838 29.700 -0.016 0.000 0.742 112 E HN 0.642 nan 8.360 nan 0.000 0.466 113 D N -0.370 120.023 120.400 -0.012 0.000 2.355 113 D HA -0.086 4.554 4.640 0.000 0.000 0.218 113 D C 1.097 177.390 176.300 -0.011 0.000 1.004 113 D CA 0.454 54.448 54.000 -0.010 0.000 0.880 113 D CB -0.040 40.754 40.800 -0.009 0.000 0.911 113 D HN 0.252 nan 8.370 nan 0.000 0.528 114 E N -0.565 119.627 120.200 -0.013 0.000 2.421 114 E HA 0.243 4.593 4.350 0.000 0.000 0.209 114 E C 1.136 177.727 176.600 -0.015 0.000 0.871 114 E CA 0.367 56.758 56.400 -0.014 0.000 1.064 114 E CB 0.765 30.456 29.700 -0.014 0.000 1.075 114 E HN 0.293 nan 8.360 nan 0.000 0.513 115 G N 1.843 110.634 108.800 -0.015 0.000 2.143 115 G HA2 -0.264 3.696 3.960 0.000 0.000 0.248 115 G HA3 -0.264 3.696 3.960 0.000 0.000 0.248 115 G C 0.022 174.914 174.900 -0.014 0.000 0.991 115 G CA 0.397 45.489 45.100 -0.013 0.000 0.689 115 G HN 0.111 nan 8.290 nan 0.000 0.522 116 L N -0.341 120.872 121.223 -0.017 0.000 2.333 116 L HA 0.854 5.194 4.340 0.000 0.000 0.269 116 L C 0.757 177.616 176.870 -0.018 0.000 1.010 116 L CA -0.846 53.983 54.840 -0.019 0.000 0.818 116 L CB 1.934 43.982 42.059 -0.019 0.000 1.306 116 L HN 0.235 nan 8.230 nan 0.000 0.430 117 A N 0.715 123.529 122.820 -0.010 0.000 2.322 117 A HA 0.356 4.676 4.320 0.000 0.000 0.269 117 A C -0.430 177.147 177.584 -0.011 0.000 1.094 117 A CA -0.472 51.555 52.037 -0.017 0.000 0.807 117 A CB 0.253 19.299 19.000 0.077 0.000 1.047 117 A HN 0.715 nan 8.150 nan 0.000 0.487 118 D N 0.001 120.372 120.400 -0.049 0.000 2.383 118 D HA 0.207 4.847 4.640 0.000 0.000 0.248 118 D C 0.021 176.318 176.300 -0.004 0.000 1.170 118 D CA 0.085 54.068 54.000 -0.029 0.000 0.977 118 D CB 0.537 41.306 40.800 -0.053 0.000 1.120 118 D HN 0.423 nan 8.370 nan 0.000 0.481 119 R N 0.448 120.942 120.500 -0.010 0.000 3.247 119 R HA 0.392 4.732 4.340 0.000 0.000 0.212 119 R C -0.387 175.840 176.300 -0.121 0.000 1.604 119 R CA -0.187 55.892 56.100 -0.035 0.000 1.279 119 R CB 0.083 30.374 30.300 -0.016 0.000 1.277 119 R HN 0.204 nan 8.270 nan 0.000 0.669 120 A N 1.191 123.943 122.820 -0.113 0.000 2.342 120 A HA 0.583 4.903 4.320 0.000 0.000 0.323 120 A C -0.384 177.072 177.584 -0.213 0.000 1.125 120 A CA -0.585 51.325 52.037 -0.212 0.000 0.785 120 A CB 1.604 20.493 19.000 -0.185 0.000 1.221 120 A HN 0.319 nan 8.150 nan 0.000 0.463 121 T N 2.026 116.338 114.554 -0.403 0.000 2.824 121 T HA 0.640 4.990 4.350 0.000 0.000 0.282 121 T C -1.164 173.334 174.700 -0.337 0.000 0.993 121 T CA 0.093 62.058 62.100 -0.224 0.000 0.967 121 T CB 0.328 69.113 68.868 -0.139 0.000 0.960 121 T HN 0.348 nan 8.240 nan 0.000 0.441 122 F N 1.491 121.529 119.950 0.146 0.000 2.507 122 F HA 0.585 5.112 4.527 0.000 0.000 0.325 122 F C -0.130 175.843 175.800 0.287 0.000 1.116 122 F CA -1.114 57.011 58.000 0.209 0.000 0.930 122 F CB 1.619 40.754 39.000 0.225 0.000 1.146 122 F HN 0.178 nan 8.300 nan 0.000 0.447 123 V N 4.432 124.606 119.914 0.434 0.000 2.370 123 V HA 0.523 4.643 4.120 0.000 0.000 0.283 123 V C -0.500 175.860 176.094 0.442 0.000 1.023 123 V CA -0.705 61.846 62.300 0.418 0.000 0.857 123 V CB 1.552 33.581 31.823 0.344 0.000 0.985 123 V HN 0.524 nan 8.190 nan 0.000 0.443 124 V N 4.796 124.974 119.914 0.441 0.000 2.448 124 V HA 0.408 4.528 4.120 0.000 0.000 0.295 124 V C -0.210 175.878 176.094 -0.010 0.000 1.025 124 V CA -0.869 61.599 62.300 0.280 0.000 0.859 124 V CB 1.965 34.021 31.823 0.388 0.000 0.988 124 V HN 1.021 nan 8.190 nan 0.000 0.431 125 D N 5.548 125.728 120.400 -0.366 0.000 2.411 125 D HA 0.278 4.918 4.640 0.000 0.000 0.251 125 D C -2.020 173.873 176.300 -0.679 0.000 1.201 125 D CA -2.124 51.183 54.000 -1.156 0.000 0.996 125 D CB 0.528 40.692 40.800 -1.060 0.000 1.101 125 D HN 0.200 nan 8.370 nan 0.000 0.504 126 P HA -0.112 nan 4.420 nan 0.000 0.219 126 P C 0.604 177.797 177.300 -0.178 0.000 1.146 126 P CA 1.429 64.328 63.100 -0.336 0.000 0.808 126 P CB 0.108 31.651 31.700 -0.262 0.000 0.779 127 Q N -1.661 118.029 119.800 -0.183 0.000 2.320 127 Q HA 0.327 4.667 4.340 0.000 0.000 0.201 127 Q C 1.300 177.256 176.000 -0.072 0.000 0.910 127 Q CA 0.679 56.423 55.803 -0.098 0.000 0.946 127 Q CB -0.686 28.004 28.738 -0.080 0.000 1.062 127 Q HN 0.169 nan 8.270 nan 0.000 0.503 128 G N 0.096 108.850 108.800 -0.077 0.000 2.136 128 G HA2 -0.209 3.751 3.960 0.000 0.000 0.242 128 G HA3 -0.209 3.751 3.960 0.000 0.000 0.242 128 G C -0.156 174.731 174.900 -0.021 0.000 0.989 128 G CA -0.238 44.849 45.100 -0.021 0.000 0.682 128 G HN 0.232 nan 8.290 nan 0.000 0.522 129 I N 1.186 121.731 120.570 -0.041 0.000 2.353 129 I HA 0.396 4.566 4.170 0.000 0.000 0.293 129 I C 1.125 177.275 176.117 0.056 0.000 0.992 129 I CA -1.681 59.616 61.300 -0.005 0.000 1.268 129 I CB 1.167 39.160 38.000 -0.013 0.000 1.387 129 I HN 0.019 nan 8.210 nan 0.000 0.478 130 I N 6.303 126.936 120.570 0.106 0.000 2.436 130 I HA 0.013 4.183 4.170 0.000 0.000 0.289 130 I C 1.211 177.445 176.117 0.194 0.000 1.083 130 I CA 0.066 61.493 61.300 0.210 0.000 1.372 130 I CB 0.514 38.672 38.000 0.263 0.000 1.408 130 I HN 0.534 nan 8.210 nan 0.000 0.516 131 Q N 5.306 125.246 119.800 0.234 0.000 2.317 131 Q HA 0.389 4.729 4.340 0.000 0.000 0.220 131 Q C 0.062 176.182 176.000 0.201 0.000 0.873 131 Q CA 0.124 56.059 55.803 0.220 0.000 0.936 131 Q CB 1.385 30.303 28.738 0.301 0.000 1.105 131 Q HN 0.760 nan 8.270 nan 0.000 0.520 132 A N 0.768 123.716 122.820 0.214 0.000 2.517 132 A HA 0.719 5.039 4.320 0.000 0.000 0.297 132 A C -1.237 176.410 177.584 0.106 0.000 1.050 132 A CA -0.543 51.580 52.037 0.143 0.000 0.694 132 A CB 1.204 20.282 19.000 0.131 0.000 1.277 132 A HN 0.120 nan 8.150 nan 0.000 0.400 133 I N 1.139 121.713 120.570 0.007 0.000 2.582 133 I HA 0.540 4.710 4.170 0.000 0.000 0.292 133 I C -0.418 175.587 176.117 -0.187 0.000 1.066 133 I CA -0.314 60.883 61.300 -0.173 0.000 1.053 133 I CB 2.344 40.259 38.000 -0.141 0.000 1.241 133 I HN 0.833 nan 8.210 nan 0.000 0.421 134 E N 6.008 126.035 120.200 -0.289 0.000 2.263 134 E HA 0.638 4.988 4.350 0.000 0.000 0.268 134 E C -2.058 174.398 176.600 -0.240 0.000 0.884 134 E CA -0.541 55.743 56.400 -0.193 0.000 0.766 134 E CB 2.439 32.068 29.700 -0.118 0.000 1.196 134 E HN 0.374 nan 8.360 nan 0.000 0.416 135 V N 2.957 122.768 119.914 -0.170 0.000 2.656 135 V HA 0.582 4.702 4.120 0.000 0.000 0.307 135 V C -0.285 175.755 176.094 -0.089 0.000 1.051 135 V CA -0.647 61.563 62.300 -0.150 0.000 0.893 135 V CB 2.045 33.787 31.823 -0.135 0.000 0.999 135 V HN 0.753 nan 8.190 nan 0.000 0.426 136 T N 2.535 117.044 114.554 -0.074 0.000 2.912 136 T HA 0.726 5.076 4.350 0.000 0.000 0.299 136 T C -0.145 174.544 174.700 -0.019 0.000 1.052 136 T CA 0.021 62.098 62.100 -0.038 0.000 0.996 136 T CB 1.805 70.655 68.868 -0.030 0.000 1.070 136 T HN 1.071 nan 8.240 nan 0.000 0.465 137 A N 2.371 125.188 122.820 -0.006 0.000 2.313 137 A HA 0.601 4.921 4.320 0.000 0.000 0.261 137 A C 0.159 177.755 177.584 0.021 0.000 1.090 137 A CA -0.366 51.674 52.037 0.006 0.000 0.807 137 A CB 0.043 19.047 19.000 0.007 0.000 1.055 137 A HN 0.833 nan 8.150 nan 0.000 0.492 138 E N -0.502 119.716 120.200 0.030 0.000 2.465 138 E HA 0.349 4.699 4.350 0.000 0.000 0.260 138 E C 1.212 177.839 176.600 0.044 0.000 0.980 138 E CA 1.892 58.320 56.400 0.046 0.000 0.927 138 E CB 0.187 29.917 29.700 0.049 0.000 0.934 138 E HN 1.312 nan 8.360 nan 0.000 0.459 139 G N 3.331 112.162 108.800 0.052 0.000 2.234 139 G HA2 -0.284 3.676 3.960 0.000 0.000 0.235 139 G HA3 -0.284 3.676 3.960 0.000 0.000 0.235 139 G C 0.283 175.206 174.900 0.039 0.000 0.997 139 G CA -0.014 45.115 45.100 0.047 0.000 0.623 139 G HN 0.491 nan 8.290 nan 0.000 0.514 140 I N 2.965 123.556 120.570 0.034 0.000 2.310 140 I HA 0.484 4.654 4.170 0.000 0.000 0.287 140 I C 1.332 177.469 176.117 0.033 0.000 1.073 140 I CA -0.194 61.122 61.300 0.026 0.000 1.216 140 I CB 0.949 38.958 38.000 0.015 0.000 1.415 140 I HN 0.195 nan 8.210 nan 0.000 0.480 141 G N 5.608 114.433 108.800 0.040 0.000 2.432 141 G HA2 0.161 4.121 3.960 0.000 0.000 0.239 141 G HA3 0.161 4.121 3.960 0.000 0.000 0.239 141 G C 0.028 174.959 174.900 0.051 0.000 1.291 141 G CA -0.486 44.647 45.100 0.054 0.000 0.863 141 G HN 0.568 nan 8.290 nan 0.000 0.560 142 R N 1.465 122.014 120.500 0.081 0.000 2.202 142 R HA 0.115 4.455 4.340 0.000 0.000 0.334 142 R C -0.559 175.793 176.300 0.087 0.000 1.036 142 R CA -0.573 55.577 56.100 0.084 0.000 0.878 142 R CB 1.036 31.412 30.300 0.126 0.000 1.067 142 R HN 0.510 nan 8.270 nan 0.000 0.457 143 D N 2.702 123.125 120.400 0.038 0.000 2.336 143 D HA 0.073 4.713 4.640 0.000 0.000 0.249 143 D C 0.872 177.144 176.300 -0.048 0.000 1.213 143 D CA -0.008 53.994 54.000 0.002 0.000 0.870 143 D CB 1.474 42.269 40.800 -0.009 0.000 1.076 143 D HN 0.621 nan 8.370 nan 0.000 0.483 144 A N 3.368 126.124 122.820 -0.107 0.000 1.978 144 A HA -0.166 4.154 4.320 0.000 0.000 0.220 144 A C 2.278 179.604 177.584 -0.429 0.000 1.170 144 A CA 1.400 53.272 52.037 -0.276 0.000 0.636 144 A CB -0.121 18.648 19.000 -0.385 0.000 0.810 144 A HN 0.572 nan 8.150 nan 0.000 0.448 145 S N -0.567 114.923 115.700 -0.349 0.000 2.356 145 S HA -0.166 4.304 4.470 0.000 0.000 0.223 145 S C 1.785 176.307 174.600 -0.130 0.000 1.032 145 S CA 1.529 59.590 58.200 -0.232 0.000 1.005 145 S CB -0.412 62.749 63.200 -0.065 0.000 0.867 145 S HN 0.745 nan 8.310 nan 0.000 0.449 146 D N 0.751 121.100 120.400 -0.086 0.000 2.178 146 D HA -0.087 4.553 4.640 0.000 0.000 0.201 146 D C 1.820 178.087 176.300 -0.055 0.000 0.980 146 D CA 0.469 54.437 54.000 -0.053 0.000 0.842 146 D CB -0.168 40.613 40.800 -0.032 0.000 0.948 146 D HN 0.193 nan 8.370 nan 0.000 0.472 147 L N 0.003 121.185 121.223 -0.069 0.000 2.046 147 L HA -0.089 4.251 4.340 0.000 0.000 0.208 147 L C 1.936 178.767 176.870 -0.065 0.000 1.077 147 L CA 1.392 56.204 54.840 -0.046 0.000 0.747 147 L CB -0.524 41.514 42.059 -0.035 0.000 0.896 147 L HN 0.147 nan 8.230 nan 0.000 0.432 148 L N -0.184 120.974 121.223 -0.108 0.000 2.083 148 L HA -0.193 4.147 4.340 0.000 0.000 0.209 148 L C 2.760 179.582 176.870 -0.080 0.000 1.083 148 L CA 1.732 56.517 54.840 -0.092 0.000 0.752 148 L CB -1.081 40.927 42.059 -0.086 0.000 0.899 148 L HN 0.465 nan 8.230 nan 0.000 0.433 149 R N 0.294 120.752 120.500 -0.071 0.000 2.073 149 R HA -0.194 4.146 4.340 0.000 0.000 0.234 149 R C 2.287 178.550 176.300 -0.062 0.000 1.134 149 R CA 1.548 57.610 56.100 -0.064 0.000 0.952 149 R CB 0.034 30.303 30.300 -0.052 0.000 0.850 149 R HN 0.289 nan 8.270 nan 0.000 0.433 150 K N 0.151 120.524 120.400 -0.045 0.000 2.057 150 K HA -0.117 4.203 4.320 0.000 0.000 0.207 150 K C 2.141 178.713 176.600 -0.046 0.000 1.049 150 K CA 1.673 57.946 56.287 -0.024 0.000 0.931 150 K CB -0.156 32.347 32.500 0.005 0.000 0.714 150 K HN 0.258 nan 8.250 nan 0.000 0.440 151 I N 1.305 121.828 120.570 -0.080 0.000 2.226 151 I HA -0.293 3.877 4.170 0.000 0.000 0.245 151 I C 2.155 178.099 176.117 -0.288 0.000 1.100 151 I CA 1.380 62.568 61.300 -0.187 0.000 1.374 151 I CB -0.232 37.665 38.000 -0.171 0.000 1.057 151 I HN 0.139 nan 8.210 nan 0.000 0.413 152 K N 0.960 121.246 120.400 -0.190 0.000 2.057 152 K HA -0.138 4.182 4.320 0.000 0.000 0.207 152 K C 2.282 178.816 176.600 -0.110 0.000 1.049 152 K CA 1.517 57.704 56.287 -0.167 0.000 0.931 152 K CB -0.267 32.162 32.500 -0.119 0.000 0.714 152 K HN 0.305 nan 8.250 nan 0.000 0.440 153 A N 1.462 124.234 122.820 -0.080 0.000 1.902 153 A HA -0.108 4.212 4.320 0.000 0.000 0.217 153 A C 2.349 179.956 177.584 0.038 0.000 1.181 153 A CA 1.831 53.858 52.037 -0.016 0.000 0.623 153 A CB -0.615 18.373 19.000 -0.018 0.000 0.818 153 A HN 0.337 nan 8.150 nan 0.000 0.443 154 A N -1.043 121.763 122.820 -0.024 0.000 1.930 154 A HA -0.149 4.171 4.320 0.000 0.000 0.217 154 A C 2.102 179.689 177.584 0.005 0.000 1.175 154 A CA 1.548 53.614 52.037 0.049 0.000 0.627 154 A CB -0.442 18.622 19.000 0.108 0.000 0.815 154 A HN 0.629 nan 8.150 nan 0.000 0.443 155 Q N -2.204 117.426 119.800 -0.284 0.000 2.172 155 Q HA -0.145 4.195 4.340 0.000 0.000 0.200 155 Q C 1.898 177.910 176.000 0.021 0.000 0.964 155 Q CA 1.518 57.178 55.803 -0.238 0.000 0.855 155 Q CB -0.255 28.202 28.738 -0.468 0.000 0.918 155 Q HN 0.837 nan 8.270 nan 0.000 0.444 156 Y N 0.381 120.625 120.300 -0.095 0.000 2.163 156 Y HA -0.228 4.322 4.550 0.000 0.000 0.288 156 Y C 1.983 177.879 175.900 -0.005 0.000 1.136 156 Y CA 1.241 59.281 58.100 -0.101 0.000 1.147 156 Y CB -0.234 38.125 38.460 -0.167 0.000 0.987 156 Y HN -0.162 nan 8.280 nan 0.000 0.509 157 V N 0.536 120.504 119.914 0.089 0.000 2.469 157 V HA -0.338 3.782 4.120 0.000 0.000 0.251 157 V C 2.564 178.696 176.094 0.065 0.000 1.064 157 V CA 1.778 64.120 62.300 0.068 0.000 1.066 157 V CB -1.551 30.358 31.823 0.143 0.000 0.667 157 V HN 0.580 nan 8.190 nan 0.000 0.461 158 A N -0.495 122.403 122.820 0.129 0.000 2.016 158 A HA 0.166 4.486 4.320 0.000 0.000 0.217 158 A C 2.285 179.931 177.584 0.104 0.000 1.162 158 A CA 1.508 53.641 52.037 0.160 0.000 0.662 158 A CB -0.351 18.831 19.000 0.305 0.000 0.812 158 A HN 0.544 nan 8.150 nan 0.000 0.450 159 A N -1.396 121.478 122.820 0.091 0.000 2.030 159 A HA 0.174 4.494 4.320 0.000 0.000 0.215 159 A C 0.768 178.380 177.584 0.048 0.000 1.164 159 A CA 0.660 52.762 52.037 0.109 0.000 0.697 159 A CB -0.206 18.913 19.000 0.198 0.000 0.827 159 A HN 0.491 nan 8.150 nan 0.000 0.457 160 H N -0.409 118.483 119.070 -0.296 0.000 2.386 160 H HA 0.377 4.933 4.556 0.000 0.000 0.232 160 H C -2.821 172.415 175.328 -0.153 0.000 1.416 160 H CA -2.859 53.019 56.048 -0.283 0.000 1.285 160 H CB -0.555 28.876 29.762 -0.552 0.000 1.625 160 H HN 0.238 nan 8.280 nan 0.000 0.521 161 P HA 0.064 nan 4.420 nan 0.000 0.269 161 P C 0.806 178.125 177.300 0.032 0.000 1.211 161 P CA 0.641 63.757 63.100 0.026 0.000 0.781 161 P CB 0.686 32.396 31.700 0.016 0.000 0.877 162 G N 0.915 109.740 108.800 0.042 0.000 2.352 162 G HA2 -0.263 3.697 3.960 0.000 0.000 0.283 162 G HA3 -0.263 3.697 3.960 0.000 0.000 0.283 162 G C -0.056 174.877 174.900 0.055 0.000 0.946 162 G CA -0.090 45.035 45.100 0.043 0.000 1.317 162 G HN 0.580 nan 8.290 nan 0.000 0.478 163 E N 0.433 120.678 120.200 0.075 0.000 1.932 163 E HA 0.409 4.760 4.350 0.000 0.000 0.275 163 E C 1.056 177.703 176.600 0.078 0.000 1.159 163 E CA -0.424 56.035 56.400 0.099 0.000 0.905 163 E CB 0.380 30.170 29.700 0.149 0.000 1.059 163 E HN 0.377 nan 8.360 nan 0.000 0.400 164 V N 3.536 123.489 119.914 0.064 0.000 3.139 164 V HA -0.025 4.095 4.120 0.000 0.000 0.307 164 V C 0.827 176.952 176.094 0.051 0.000 1.095 164 V CA -0.397 61.933 62.300 0.050 0.000 1.160 164 V CB 0.858 32.706 31.823 0.041 0.000 1.003 164 V HN 0.816 nan 8.190 nan 0.000 0.489 165 C N 0.000 119.324 119.300 0.039 0.000 2.653 165 C HA 0.000 4.460 4.460 0.000 0.000 0.325 165 C CA 0.000 59.039 59.018 0.034 0.000 1.963 165 C CB 0.000 27.759 27.740 0.032 0.000 2.134 165 C HN 0.000 nan 8.230 nan 0.000 0.568