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 3emp_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 PG 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 0.000 174.621 174.600 0.035 0.000 1.055 1 S CA 0.000 58.218 58.200 0.031 0.000 1.107 1 S CB 0.000 63.221 63.200 0.036 0.000 0.593 2 L N 2.386 123.650 121.223 0.069 0.000 2.558 2 L HA 0.360 4.700 4.340 0.000 0.000 0.225 2 L C 1.042 177.965 176.870 0.089 0.000 1.128 2 L CA 0.057 54.932 54.840 0.058 0.000 0.868 2 L CB -0.128 41.979 42.059 0.081 0.000 1.006 2 L HN 0.661 nan 8.230 nan 0.000 0.454 3 I N 1.321 121.954 120.570 0.105 0.000 2.845 3 I HA -0.190 3.980 4.170 0.000 0.000 0.296 3 I C 1.276 177.433 176.117 0.067 0.000 1.216 3 I CA 0.698 62.060 61.300 0.102 0.000 1.438 3 I CB -0.116 37.931 38.000 0.079 0.000 1.342 3 I HN 0.312 nan 8.210 nan 0.000 0.577 4 N N 3.019 121.761 118.700 0.070 0.000 2.776 4 N HA -0.189 4.551 4.740 0.000 0.000 0.250 4 N C -0.515 175.005 175.510 0.017 0.000 1.112 4 N CA 1.070 54.146 53.050 0.043 0.000 0.733 4 N CB -0.805 37.705 38.487 0.037 0.000 1.097 4 N HN 0.904 nan 8.380 nan 0.000 0.558 5 T N -2.497 112.062 114.554 0.008 0.000 2.924 5 T HA 0.499 4.849 4.350 0.000 0.000 0.291 5 T C -0.036 174.634 174.700 -0.050 0.000 1.045 5 T CA -0.894 61.187 62.100 -0.031 0.000 1.015 5 T CB 2.893 71.728 68.868 -0.056 0.000 1.103 5 T HN 0.252 nan 8.240 nan 0.000 0.496 6 K N 1.965 122.323 120.400 -0.070 0.000 2.218 6 K HA 0.438 4.758 4.320 0.000 0.000 0.276 6 K C 0.647 177.161 176.600 -0.145 0.000 1.022 6 K CA -0.996 55.244 56.287 -0.078 0.000 0.946 6 K CB 0.355 32.818 32.500 -0.063 0.000 1.000 6 K HN 0.726 nan 8.250 nan 0.000 0.468 7 I N 0.075 120.557 120.570 -0.147 0.000 3.060 7 I HA 0.107 4.277 4.170 0.000 0.000 0.285 7 I C -0.376 175.607 176.117 -0.224 0.000 1.190 7 I CA -0.275 60.847 61.300 -0.296 0.000 1.363 7 I CB 0.526 38.412 38.000 -0.191 0.000 1.396 7 I HN 0.464 nan 8.210 nan 0.000 0.607 8 K N 3.361 123.576 120.400 -0.308 0.000 2.095 8 K HA 0.502 4.822 4.320 0.000 0.000 0.252 8 K C -2.400 174.200 176.600 -0.000 0.000 0.977 8 K CA -1.561 54.629 56.287 -0.162 0.000 0.900 8 K CB 0.694 33.066 32.500 -0.213 0.000 1.060 8 K HN 0.427 nan 8.250 nan 0.000 0.449 9 P HA 0.046 nan 4.420 nan 0.000 0.268 9 P C -1.148 176.245 177.300 0.155 0.000 1.205 9 P CA 0.070 63.193 63.100 0.039 0.000 0.771 9 P CB 0.280 31.966 31.700 -0.024 0.000 0.858 10 F N -0.826 119.103 119.950 -0.035 0.000 2.711 10 F HA 0.755 5.282 4.527 -0.000 0.000 0.313 10 F C -1.218 174.579 175.800 -0.004 0.000 1.141 10 F CA -1.200 56.792 58.000 -0.014 0.000 0.941 10 F CB 2.047 41.052 39.000 0.009 0.000 1.349 10 F HN 0.094 nan 8.300 nan 0.000 0.464 11 K N 2.371 122.852 120.400 0.135 0.000 2.690 11 K HA 0.450 4.770 4.320 0.000 0.000 0.264 11 K C -2.241 174.431 176.600 0.121 0.000 1.040 11 K CA -0.426 55.865 56.287 0.007 0.000 0.946 11 K CB 1.110 33.587 32.500 -0.039 0.000 1.268 11 K HN 0.928 nan 8.250 nan 0.000 0.473 12 N N 1.228 120.024 118.700 0.160 0.000 2.509 12 N HA 0.351 5.091 4.740 0.000 0.000 0.280 12 N C -1.437 174.080 175.510 0.011 0.000 1.306 12 N CA -0.767 52.353 53.050 0.116 0.000 0.782 12 N CB 1.557 40.163 38.487 0.198 0.000 1.493 12 N HN 0.368 nan 8.380 nan 0.000 0.498 13 Q N 0.415 120.152 119.800 -0.104 0.000 2.222 13 Q HA 0.807 5.147 4.340 0.000 0.000 0.252 13 Q C -0.908 174.993 176.000 -0.164 0.000 0.926 13 Q CA -0.630 54.992 55.803 -0.302 0.000 0.899 13 Q CB 1.932 30.146 28.738 -0.875 0.000 1.250 13 Q HN 0.704 nan 8.270 nan 0.000 0.441 14 A N 1.387 124.160 122.820 -0.079 0.000 2.569 14 A HA 0.722 5.042 4.320 0.000 0.000 0.290 14 A C -1.845 175.893 177.584 0.255 0.000 1.136 14 A CA -0.635 51.480 52.037 0.131 0.000 0.710 14 A CB 1.346 20.438 19.000 0.154 0.000 1.303 14 A HN 0.560 nan 8.150 nan 0.000 0.413 15 F N 1.022 121.091 119.950 0.198 0.000 2.375 15 F HA 0.634 5.161 4.527 0.000 0.000 0.361 15 F C -0.065 175.761 175.800 0.043 0.000 1.117 15 F CA -0.363 57.783 58.000 0.244 0.000 1.037 15 F CB 1.155 40.335 39.000 0.301 0.000 1.192 15 F HN 0.460 nan 8.300 nan 0.000 0.452 16 K N 5.888 125.900 120.400 -0.648 0.000 2.521 16 K HA 0.256 4.576 4.320 0.000 0.000 0.248 16 K C -0.518 175.623 176.600 -0.765 0.000 0.978 16 K CA -0.490 55.433 56.287 -0.606 0.000 0.947 16 K CB 0.334 32.683 32.500 -0.251 0.000 1.165 16 K HN 0.754 nan 8.250 nan 0.000 0.445 17 N N 3.227 121.375 118.700 -0.919 0.000 2.607 17 N HA -0.229 4.511 4.740 0.000 0.000 0.285 17 N C 0.530 175.766 175.510 -0.458 0.000 1.151 17 N CA 1.661 54.369 53.050 -0.569 0.000 0.749 17 N CB -0.636 37.685 38.487 -0.277 0.000 0.923 17 N HN 1.141 nan 8.380 nan 0.000 0.552 18 G N -0.209 108.332 108.800 -0.431 0.000 2.579 18 G HA2 -0.349 3.611 3.960 0.000 0.000 0.222 18 G HA3 -0.349 3.611 3.960 0.000 0.000 0.222 18 G C -0.038 174.806 174.900 -0.094 0.000 1.201 18 G CA 0.979 46.033 45.100 -0.076 0.000 0.710 18 G HN 0.843 nan 8.290 nan 0.000 0.516 19 E N 0.530 120.561 120.200 -0.283 0.000 2.412 19 E HA 0.726 5.076 4.350 0.000 0.000 0.255 19 E C -1.284 175.302 176.600 -0.024 0.000 0.933 19 E CA -1.101 55.177 56.400 -0.204 0.000 0.823 19 E CB 0.802 30.420 29.700 -0.138 0.000 1.352 19 E HN 0.177 nan 8.360 nan 0.000 0.406 20 F N 0.722 120.712 119.950 0.066 0.000 2.421 20 F HA 0.515 5.042 4.527 -0.000 0.000 0.337 20 F C 0.609 176.401 175.800 -0.013 0.000 1.105 20 F CA -1.305 56.732 58.000 0.061 0.000 1.049 20 F CB 0.881 39.938 39.000 0.095 0.000 1.139 20 F HN 0.418 nan 8.300 nan 0.000 0.479 21 I N -1.226 119.441 120.570 0.161 0.000 3.174 21 I HA 0.662 4.832 4.170 0.000 0.000 0.313 21 I C -1.199 174.929 176.117 0.018 0.000 1.155 21 I CA -1.091 60.249 61.300 0.067 0.000 0.977 21 I CB 2.575 40.603 38.000 0.047 0.000 1.248 21 I HN 0.525 nan 8.210 nan 0.000 0.453 22 E N 2.243 122.449 120.200 0.010 0.000 2.158 22 E HA 0.617 4.967 4.350 0.000 0.000 0.271 22 E C -1.755 174.846 176.600 0.001 0.000 0.911 22 E CA -0.736 55.656 56.400 -0.013 0.000 0.767 22 E CB 2.148 31.833 29.700 -0.026 0.000 1.120 22 E HN 0.557 nan 8.360 nan 0.000 0.405 23 V N 3.723 123.645 119.914 0.014 0.000 2.555 23 V HA 0.521 4.641 4.120 0.000 0.000 0.302 23 V C 0.187 176.146 176.094 -0.225 0.000 1.038 23 V CA -0.549 61.749 62.300 -0.004 0.000 0.887 23 V CB 1.430 33.334 31.823 0.135 0.000 0.991 23 V HN 0.909 nan 8.190 nan 0.000 0.434 24 T N -0.610 113.674 114.554 -0.450 0.000 2.838 24 T HA 0.395 4.745 4.350 0.000 0.000 0.292 24 T C 0.843 174.964 174.700 -0.965 0.000 1.113 24 T CA -0.221 61.353 62.100 -0.877 0.000 1.008 24 T CB 1.947 70.555 68.868 -0.434 0.000 1.259 24 T HN 0.667 nan 8.240 nan 0.000 0.520 25 E N 0.819 120.459 120.200 -0.933 0.000 2.209 25 E HA -0.187 4.163 4.350 0.000 0.000 0.196 25 E C 1.275 177.794 176.600 -0.135 0.000 0.993 25 E CA 1.063 57.272 56.400 -0.319 0.000 0.819 25 E CB -0.326 29.310 29.700 -0.106 0.000 0.745 25 E HN 0.558 nan 8.360 nan 0.000 0.477 26 K N 1.162 121.459 120.400 -0.172 0.000 2.044 26 K HA -0.159 4.161 4.320 0.000 0.000 0.210 26 K C 1.665 178.245 176.600 -0.033 0.000 1.049 26 K CA 1.690 57.928 56.287 -0.082 0.000 0.927 26 K CB -0.527 31.921 32.500 -0.087 0.000 0.713 26 K HN 0.212 nan 8.250 nan 0.000 0.443 27 D N 0.028 120.402 120.400 -0.044 0.000 2.265 27 D HA -0.113 4.527 4.640 0.000 0.000 0.208 27 D C 1.780 178.154 176.300 0.124 0.000 0.977 27 D CA 1.607 55.633 54.000 0.044 0.000 0.871 27 D CB -0.267 40.572 40.800 0.066 0.000 0.925 27 D HN 0.460 nan 8.370 nan 0.000 0.485 28 T N -2.616 112.012 114.554 0.125 0.000 3.051 28 T HA 0.055 4.405 4.350 0.000 0.000 0.255 28 T C 0.798 175.574 174.700 0.127 0.000 1.085 28 T CA -0.248 61.972 62.100 0.200 0.000 1.109 28 T CB -0.068 68.981 68.868 0.302 0.000 0.921 28 T HN -0.055 nan 8.240 nan 0.000 0.488 29 E N 1.208 121.452 120.200 0.073 0.000 2.480 29 E HA 0.390 4.740 4.350 0.000 0.000 0.258 29 E C 1.205 177.825 176.600 0.033 0.000 0.984 29 E CA 0.872 57.293 56.400 0.035 0.000 0.930 29 E CB 0.006 29.714 29.700 0.014 0.000 0.936 29 E HN 0.577 nan 8.360 nan 0.000 0.466 30 G N 3.434 112.241 108.800 0.011 0.000 2.195 30 G HA2 -0.290 3.670 3.960 0.000 0.000 0.246 30 G HA3 -0.290 3.670 3.960 0.000 0.000 0.246 30 G C 0.267 175.193 174.900 0.043 0.000 0.984 30 G CA -0.021 45.091 45.100 0.019 0.000 0.633 30 G HN 0.478 nan 8.290 nan 0.000 0.525 31 R N -1.645 118.887 120.500 0.053 0.000 2.939 31 R HA 0.620 4.960 4.340 0.000 0.000 0.254 31 R C -1.030 175.320 176.300 0.082 0.000 1.123 31 R CA -0.924 55.246 56.100 0.117 0.000 1.020 31 R CB 1.007 31.395 30.300 0.147 0.000 1.206 31 R HN 0.084 nan 8.270 nan 0.000 0.491 32 W N 0.264 121.617 121.300 0.089 0.000 2.417 32 W HA 0.379 5.039 4.660 0.000 0.000 0.317 32 W C -0.283 176.310 176.519 0.124 0.000 1.121 32 W CA 0.192 57.600 57.345 0.105 0.000 1.208 32 W CB 1.862 31.364 29.460 0.070 0.000 1.253 32 W HN 0.293 nan 8.180 nan 0.000 0.533 33 S N 1.566 117.478 115.700 0.353 0.000 2.526 33 S HA 0.654 5.124 4.470 0.000 0.000 0.293 33 S C -1.188 173.593 174.600 0.301 0.000 1.092 33 S CA -0.809 57.574 58.200 0.304 0.000 0.980 33 S CB 1.761 65.189 63.200 0.380 0.000 1.048 33 S HN 0.132 nan 8.310 nan 0.000 0.483 34 V N 3.243 123.243 119.914 0.143 0.000 2.409 34 V HA 0.477 4.597 4.120 0.000 0.000 0.291 34 V C -1.333 174.789 176.094 0.046 0.000 1.020 34 V CA -0.482 61.915 62.300 0.161 0.000 0.848 34 V CB 0.806 32.678 31.823 0.081 0.000 0.990 34 V HN 0.831 nan 8.190 nan 0.000 0.430 35 F N 5.196 125.234 119.950 0.146 0.000 2.332 35 F HA 0.468 4.995 4.527 -0.000 0.000 0.368 35 F C -0.222 175.603 175.800 0.041 0.000 1.110 35 F CA -0.401 57.573 58.000 -0.043 0.000 1.087 35 F CB 1.158 39.946 39.000 -0.353 0.000 1.235 35 F HN 0.439 nan 8.300 nan 0.000 0.470 36 F N 5.468 125.386 119.950 -0.054 0.000 2.308 36 F HA 0.498 5.025 4.527 -0.000 0.000 0.370 36 F C -1.037 174.793 175.800 0.051 0.000 1.100 36 F CA -0.905 57.117 58.000 0.037 0.000 1.108 36 F CB 0.126 39.096 39.000 -0.049 0.000 1.293 36 F HN 0.168 nan 8.300 nan 0.000 0.478 37 F N 5.684 125.613 119.950 -0.034 0.000 2.379 37 F HA 0.475 5.002 4.527 -0.000 0.000 0.332 37 F C -0.484 175.359 175.800 0.071 0.000 1.096 37 F CA -0.512 57.516 58.000 0.047 0.000 1.105 37 F CB 0.996 39.997 39.000 0.002 0.000 1.189 37 F HN 0.431 nan 8.300 nan 0.000 0.515 38 Y N 0.516 120.951 120.300 0.224 0.000 2.571 38 Y HA 0.517 5.067 4.550 0.000 0.000 0.341 38 Y C -2.772 173.229 175.900 0.169 0.000 1.076 38 Y CA -2.662 55.542 58.100 0.174 0.000 1.029 38 Y CB 0.858 39.474 38.460 0.261 0.000 1.308 38 Y HN 0.214 nan 8.280 nan 0.000 0.461 39 P HA 0.037 nan 4.420 nan 0.000 0.213 39 P C -0.411 176.872 177.300 -0.028 0.000 1.170 39 P CA 2.515 65.644 63.100 0.048 0.000 0.898 39 P CB 0.172 31.924 31.700 0.087 0.000 0.787 40 A N -1.709 121.156 122.820 0.076 0.000 2.589 40 A HA 0.445 4.765 4.320 0.000 0.000 0.296 40 A C -1.337 176.203 177.584 -0.073 0.000 1.062 40 A CA -0.633 51.393 52.037 -0.017 0.000 0.686 40 A CB 0.578 19.544 19.000 -0.057 0.000 1.282 40 A HN -0.147 nan 8.150 nan 0.000 0.404 41 D N -0.040 120.195 120.400 -0.276 0.000 2.371 41 D HA 0.474 5.114 4.640 0.000 0.000 0.242 41 D C 0.561 176.314 176.300 -0.911 0.000 1.218 41 D CA 0.254 53.575 54.000 -1.133 0.000 0.945 41 D CB -0.151 40.152 40.800 -0.828 0.000 1.137 41 D HN 0.531 nan 8.370 nan 0.000 0.464 42 F N -2.209 116.841 119.950 -1.500 0.000 3.100 42 F HA -0.304 4.223 4.527 0.000 0.000 0.283 42 F C 1.424 176.990 175.800 -0.390 0.000 0.841 42 F CA 0.857 58.488 58.000 -0.614 0.000 1.026 42 F CB -2.305 36.451 39.000 -0.407 0.000 1.209 42 F HN 0.302 nan 8.300 nan 0.000 0.487 43 T N -3.145 111.281 114.554 -0.215 0.000 2.753 43 T HA 0.295 4.645 4.350 0.000 0.000 0.309 43 T C 0.876 175.486 174.700 -0.149 0.000 1.043 43 T CA -0.139 61.810 62.100 -0.252 0.000 0.964 43 T CB 0.464 69.268 68.868 -0.107 0.000 1.206 43 T HN -0.023 nan 8.240 nan 0.000 0.528 44 F N -0.367 119.649 119.950 0.109 0.000 2.743 44 F HA 0.304 4.831 4.527 0.000 0.000 0.297 44 F C 1.075 176.945 175.800 0.117 0.000 1.131 44 F CA -0.672 57.395 58.000 0.113 0.000 1.426 44 F CB -0.470 38.580 39.000 0.083 0.000 1.116 44 F HN 0.167 nan 8.300 nan 0.000 0.583 45 V N 0.594 120.666 119.914 0.264 0.000 2.572 45 V HA -0.053 4.067 4.120 0.000 0.000 0.291 45 V C 0.585 176.803 176.094 0.205 0.000 1.039 45 V CA -1.181 61.243 62.300 0.207 0.000 1.055 45 V CB 0.314 32.243 31.823 0.175 0.000 0.969 45 V HN 0.145 nan 8.190 nan 0.000 0.482 46 C N 7.583 126.980 119.300 0.161 0.000 2.611 46 C HA 0.132 4.592 4.460 0.000 0.000 0.416 46 C C -1.035 174.024 174.990 0.115 0.000 1.366 46 C CA -0.492 58.602 59.018 0.126 0.000 1.761 46 C CB -0.174 27.615 27.740 0.083 0.000 2.619 46 C HN 0.750 nan 8.230 nan 0.000 0.606 47 P HA 0.101 nan 4.420 nan 0.000 0.243 47 P C 0.991 178.272 177.300 -0.031 0.000 1.668 47 P CA 0.347 63.454 63.100 0.012 0.000 0.898 47 P CB -0.166 31.439 31.700 -0.157 0.000 1.637 48 T N -0.679 113.884 114.554 0.015 0.000 2.665 48 T HA -0.215 4.135 4.350 0.000 0.000 0.268 48 T C 1.563 176.265 174.700 0.003 0.000 1.035 48 T CA 1.449 63.554 62.100 0.008 0.000 1.151 48 T CB -0.358 68.531 68.868 0.035 0.000 0.862 48 T HN 0.382 nan 8.240 nan 0.000 0.438 49 E N 0.717 120.946 120.200 0.049 0.000 2.049 49 E HA -0.126 4.224 4.350 0.000 0.000 0.198 49 E C 2.271 178.786 176.600 -0.141 0.000 1.007 49 E CA 1.136 57.580 56.400 0.074 0.000 0.809 49 E CB -0.384 29.505 29.700 0.315 0.000 0.749 49 E HN 0.409 nan 8.360 nan 0.000 0.450 50 L N 0.164 121.276 121.223 -0.185 0.000 2.131 50 L HA -0.115 4.225 4.340 0.000 0.000 0.210 50 L C 2.495 179.255 176.870 -0.183 0.000 1.092 50 L CA 1.103 55.756 54.840 -0.311 0.000 0.759 50 L CB -0.440 41.450 42.059 -0.281 0.000 0.903 50 L HN 0.232 nan 8.230 nan 0.000 0.435 51 G N -1.139 107.576 108.800 -0.143 0.000 2.403 51 G HA2 -0.207 3.753 3.960 0.000 0.000 0.216 51 G HA3 -0.207 3.753 3.960 0.000 0.000 0.216 51 G C 1.260 176.141 174.900 -0.032 0.000 1.154 51 G CA 0.446 45.485 45.100 -0.101 0.000 0.784 51 G HN 0.252 nan 8.290 nan 0.000 0.538 52 D N 0.285 120.675 120.400 -0.017 0.000 2.117 52 D HA -0.091 4.549 4.640 0.000 0.000 0.197 52 D C 2.754 179.121 176.300 0.112 0.000 0.987 52 D CA 0.797 54.840 54.000 0.072 0.000 0.829 52 D CB 0.054 40.878 40.800 0.041 0.000 0.961 52 D HN 0.164 nan 8.370 nan 0.000 0.460 53 V N 1.638 121.512 119.914 -0.066 0.000 2.343 53 V HA -0.243 3.877 4.120 0.000 0.000 0.247 53 V C 2.599 178.762 176.094 0.116 0.000 1.051 53 V CA 1.731 63.970 62.300 -0.102 0.000 1.036 53 V CB -0.685 30.876 31.823 -0.437 0.000 0.654 53 V HN 0.160 nan 8.190 nan 0.000 0.451 54 A N 0.058 122.968 122.820 0.150 0.000 1.908 54 A HA -0.277 4.043 4.320 0.000 0.000 0.218 54 A C 1.980 179.647 177.584 0.138 0.000 1.181 54 A CA 2.125 54.258 52.037 0.160 0.000 0.627 54 A CB -0.684 18.290 19.000 -0.044 0.000 0.818 54 A HN 0.549 nan 8.150 nan 0.000 0.445 55 D N -0.545 119.916 120.400 0.102 0.000 2.123 55 D HA -0.135 4.505 4.640 0.000 0.000 0.196 55 D C 1.085 177.388 176.300 0.006 0.000 0.992 55 D CA 1.560 55.576 54.000 0.027 0.000 0.833 55 D CB -0.480 40.304 40.800 -0.027 0.000 0.954 55 D HN 0.696 nan 8.370 nan 0.000 0.455 56 H N -1.554 117.539 119.070 0.038 0.000 2.524 56 H HA 0.086 4.642 4.556 0.000 0.000 0.280 56 H C 0.947 176.317 175.328 0.070 0.000 1.018 56 H CA -0.196 55.870 56.048 0.030 0.000 1.165 56 H CB -0.244 29.521 29.762 0.005 0.000 1.411 56 H HN 0.126 nan 8.280 nan 0.000 0.569 57 Y N 1.221 121.572 120.300 0.085 0.000 2.352 57 Y HA -0.114 4.436 4.550 0.000 0.000 0.292 57 Y C 2.062 177.972 175.900 0.017 0.000 1.136 57 Y CA 1.251 59.383 58.100 0.054 0.000 1.227 57 Y CB 0.230 38.761 38.460 0.118 0.000 0.991 57 Y HN 0.239 nan 8.280 nan 0.000 0.545 58 E N -0.136 120.031 120.200 -0.057 0.000 2.107 58 E HA -0.216 4.134 4.350 0.000 0.000 0.191 58 E C 2.114 178.623 176.600 -0.152 0.000 0.982 58 E CA 1.028 57.336 56.400 -0.152 0.000 0.809 58 E CB -0.058 29.601 29.700 -0.067 0.000 0.756 58 E HN 0.624 nan 8.360 nan 0.000 0.459 59 E N 0.324 120.476 120.200 -0.079 0.000 2.072 59 E HA -0.182 4.168 4.350 0.000 0.000 0.191 59 E C 2.141 178.691 176.600 -0.084 0.000 0.985 59 E CA 0.689 57.054 56.400 -0.058 0.000 0.801 59 E CB 0.034 29.735 29.700 0.001 0.000 0.750 59 E HN 0.229 nan 8.360 nan 0.000 0.452 60 L N 0.736 121.907 121.223 -0.087 0.000 2.083 60 L HA -0.208 4.132 4.340 0.000 0.000 0.209 60 L C 2.721 179.483 176.870 -0.180 0.000 1.083 60 L CA 0.998 55.778 54.840 -0.100 0.000 0.752 60 L CB -0.298 41.742 42.059 -0.032 0.000 0.899 60 L HN 0.192 nan 8.230 nan 0.000 0.433 61 Q N 0.054 119.651 119.800 -0.337 0.000 2.224 61 Q HA -0.167 4.173 4.340 0.000 0.000 0.203 61 Q C 2.128 178.019 176.000 -0.182 0.000 0.970 61 Q CA 1.091 56.691 55.803 -0.338 0.000 0.865 61 Q CB 0.009 28.419 28.738 -0.548 0.000 0.922 61 Q HN 0.539 nan 8.270 nan 0.000 0.445 62 K N 0.495 120.804 120.400 -0.151 0.000 2.025 62 K HA -0.046 4.274 4.320 0.000 0.000 0.207 62 K C 2.013 178.564 176.600 -0.082 0.000 1.049 62 K CA 0.821 57.048 56.287 -0.099 0.000 0.933 62 K CB -0.101 32.350 32.500 -0.082 0.000 0.714 62 K HN 0.153 nan 8.250 nan 0.000 0.438 63 L N 0.337 121.504 121.223 -0.093 0.000 2.622 63 L HA 0.021 4.361 4.340 0.000 0.000 0.233 63 L C 0.945 177.767 176.870 -0.080 0.000 1.156 63 L CA 0.475 55.253 54.840 -0.103 0.000 0.866 63 L CB -0.623 41.355 42.059 -0.135 0.000 0.980 63 L HN 0.476 nan 8.230 nan 0.000 0.448 64 G N 0.501 109.271 108.800 -0.049 0.000 2.198 64 G HA2 -0.236 3.724 3.960 0.000 0.000 0.257 64 G HA3 -0.236 3.724 3.960 0.000 0.000 0.257 64 G C -0.024 174.923 174.900 0.078 0.000 1.042 64 G CA 0.048 45.158 45.100 0.016 0.000 0.791 64 G HN 0.142 nan 8.290 nan 0.000 0.502 65 V N 1.197 121.124 119.914 0.022 0.000 2.328 65 V HA 0.362 4.482 4.120 0.000 0.000 0.278 65 V C -0.006 176.107 176.094 0.030 0.000 1.021 65 V CA -1.102 61.248 62.300 0.084 0.000 0.838 65 V CB 1.480 33.331 31.823 0.046 0.000 0.999 65 V HN 0.282 nan 8.190 nan 0.000 0.447 66 D N 3.343 123.767 120.400 0.040 0.000 2.302 66 D HA 0.442 5.082 4.640 0.000 0.000 0.248 66 D C -0.296 175.838 176.300 -0.277 0.000 1.094 66 D CA 0.033 53.969 54.000 -0.107 0.000 0.897 66 D CB 2.380 43.086 40.800 -0.156 0.000 1.200 66 D HN 0.266 nan 8.370 nan 0.000 0.429 67 V N 2.602 122.264 119.914 -0.420 0.000 2.555 67 V HA 0.363 4.483 4.120 0.000 0.000 0.302 67 V C -1.005 174.577 176.094 -0.852 0.000 1.038 67 V CA -0.718 61.235 62.300 -0.579 0.000 0.887 67 V CB 1.215 32.654 31.823 -0.641 0.000 0.991 67 V HN 0.407 nan 8.190 nan 0.000 0.434 68 Y N 2.008 122.073 120.300 -0.392 0.000 2.333 68 Y HA 0.452 5.002 4.550 0.000 0.000 0.324 68 Y C 0.495 176.254 175.900 -0.235 0.000 1.033 68 Y CA -0.663 57.251 58.100 -0.311 0.000 1.224 68 Y CB 1.916 40.068 38.460 -0.513 0.000 1.120 68 Y HN 0.664 nan 8.280 nan 0.000 0.457 69 S N 1.724 117.462 115.700 0.063 0.000 2.584 69 S HA 0.816 5.286 4.470 0.000 0.000 0.273 69 S C -0.536 174.152 174.600 0.147 0.000 1.311 69 S CA -0.506 57.818 58.200 0.205 0.000 1.034 69 S CB 1.480 64.891 63.200 0.352 0.000 0.939 69 S HN 0.334 nan 8.310 nan 0.000 0.513 70 V N 1.897 121.836 119.914 0.041 0.000 2.841 70 V HA 0.865 4.985 4.120 0.000 0.000 0.310 70 V C -0.204 175.733 176.094 -0.261 0.000 1.090 70 V CA -0.395 61.800 62.300 -0.175 0.000 0.930 70 V CB 1.749 33.177 31.823 -0.658 0.000 1.014 70 V HN 1.267 nan 8.190 nan 0.000 0.425 71 S N 0.831 116.429 115.700 -0.170 0.000 2.625 71 S HA 0.421 4.891 4.470 0.000 0.000 0.271 71 S C 0.484 175.065 174.600 -0.032 0.000 1.161 71 S CA 0.171 58.197 58.200 -0.289 0.000 0.820 71 S CB 1.872 64.637 63.200 -0.724 0.000 1.137 71 S HN 1.103 nan 8.310 nan 0.000 0.470 72 T N -1.208 113.320 114.554 -0.043 0.000 3.148 72 T HA 0.159 4.510 4.350 0.000 0.000 0.253 72 T C 0.234 174.915 174.700 -0.032 0.000 1.134 72 T CA 0.211 62.308 62.100 -0.005 0.000 1.051 72 T CB -0.718 68.150 68.868 -0.001 0.000 0.959 72 T HN 0.608 nan 8.240 nan 0.000 0.525 73 D N 3.159 123.513 120.400 -0.077 0.000 2.362 73 D HA 0.147 4.787 4.640 0.000 0.000 0.238 73 D C 0.789 176.962 176.300 -0.211 0.000 1.212 73 D CA 0.443 54.355 54.000 -0.147 0.000 0.902 73 D CB 0.986 41.661 40.800 -0.209 0.000 1.180 73 D HN 0.465 nan 8.370 nan 0.000 0.445 74 T N -1.745 112.698 114.554 -0.186 0.000 2.874 74 T HA 0.067 4.417 4.350 0.000 0.000 0.281 74 T C 1.560 176.093 174.700 -0.279 0.000 0.994 74 T CA -0.592 61.444 62.100 -0.107 0.000 1.015 74 T CB 0.750 69.629 68.868 0.018 0.000 1.028 74 T HN 0.425 nan 8.240 nan 0.000 0.523 75 H N 0.249 119.127 119.070 -0.320 0.000 2.421 75 H HA -0.056 4.500 4.556 -0.000 0.000 0.298 75 H C 1.672 176.809 175.328 -0.320 0.000 1.087 75 H CA 1.125 56.997 56.048 -0.293 0.000 1.330 75 H CB -1.048 28.401 29.762 -0.523 0.000 1.388 75 H HN 0.656 nan 8.280 nan 0.000 0.526 76 F N 2.348 121.894 119.950 -0.673 0.000 2.091 76 F HA -0.233 4.294 4.527 0.000 0.000 0.299 76 F C 3.031 178.781 175.800 -0.083 0.000 1.103 76 F CA 2.211 60.011 58.000 -0.333 0.000 1.228 76 F CB -0.525 38.272 39.000 -0.339 0.000 0.984 76 F HN 0.357 nan 8.300 nan 0.000 0.477 77 T N -3.271 111.331 114.554 0.081 0.000 2.867 77 T HA -0.181 4.169 4.350 0.000 0.000 0.268 77 T C 1.726 176.588 174.700 0.270 0.000 1.057 77 T CA 1.461 63.664 62.100 0.172 0.000 1.136 77 T CB -0.561 68.352 68.868 0.075 0.000 0.874 77 T HN 0.251 nan 8.240 nan 0.000 0.466 78 H N 1.496 120.675 119.070 0.181 0.000 2.357 78 H HA 0.144 4.700 4.556 0.000 0.000 0.301 78 H C 2.360 177.643 175.328 -0.076 0.000 1.082 78 H CA 1.556 57.724 56.048 0.200 0.000 1.342 78 H CB -0.337 29.582 29.762 0.262 0.000 1.389 78 H HN 0.476 nan 8.280 nan 0.000 0.511 79 K N 0.755 121.022 120.400 -0.223 0.000 2.009 79 K HA -0.113 4.207 4.320 0.000 0.000 0.210 79 K C 2.340 178.845 176.600 -0.157 0.000 1.049 79 K CA 1.318 57.150 56.287 -0.759 0.000 0.929 79 K CB -0.082 32.219 32.500 -0.331 0.000 0.714 79 K HN 0.176 nan 8.250 nan 0.000 0.440 80 A N 0.303 123.201 122.820 0.129 0.000 1.933 80 A HA -0.187 4.133 4.320 0.000 0.000 0.218 80 A C 1.892 179.738 177.584 0.436 0.000 1.175 80 A CA 1.430 53.643 52.037 0.294 0.000 0.628 80 A CB -0.972 18.249 19.000 0.367 0.000 0.814 80 A HN 0.727 nan 8.150 nan 0.000 0.444 81 W N -0.040 121.315 121.300 0.092 0.000 2.418 81 W HA -0.088 4.572 4.660 0.000 0.000 0.292 81 W C 2.096 178.520 176.519 -0.160 0.000 1.213 81 W CA 1.426 58.548 57.345 -0.370 0.000 1.283 81 W CB -0.775 28.277 29.460 -0.681 0.000 1.119 81 W HN 0.637 nan 8.180 nan 0.000 0.542 82 H N -0.049 118.974 119.070 -0.079 0.000 2.321 82 H HA -0.115 4.441 4.556 0.000 0.000 0.300 82 H C 2.022 177.289 175.328 -0.103 0.000 1.087 82 H CA 2.495 58.451 56.048 -0.152 0.000 1.319 82 H CB -0.446 29.293 29.762 -0.038 0.000 1.379 82 H HN -0.026 nan 8.280 nan 0.000 0.501 83 S N -0.666 115.027 115.700 -0.012 0.000 2.677 83 S HA 0.130 4.600 4.470 0.000 0.000 0.246 83 S C 0.608 175.207 174.600 -0.001 0.000 1.005 83 S CA 0.206 58.391 58.200 -0.025 0.000 1.062 83 S CB -0.276 62.968 63.200 0.073 0.000 0.778 83 S HN 0.483 nan 8.310 nan 0.000 0.461 84 S N -1.375 114.305 115.700 -0.032 0.000 2.760 84 S HA 0.347 4.817 4.470 0.000 0.000 0.263 84 S C -0.073 174.515 174.600 -0.020 0.000 1.007 84 S CA -0.278 57.950 58.200 0.047 0.000 1.358 84 S CB 0.113 63.452 63.200 0.232 0.000 1.228 84 S HN 0.338 nan 8.310 nan 0.000 0.684 85 S N 0.803 116.391 115.700 -0.187 0.000 2.557 85 S HA 0.462 4.932 4.470 0.000 0.000 0.291 85 S C 0.656 175.097 174.600 -0.265 0.000 1.116 85 S CA -0.433 57.622 58.200 -0.242 0.000 0.992 85 S CB 1.410 64.323 63.200 -0.477 0.000 1.028 85 S HN 0.167 nan 8.310 nan 0.000 0.484 86 E N 2.643 122.737 120.200 -0.176 0.000 2.035 86 E HA -0.146 4.204 4.350 0.000 0.000 0.204 86 E C 1.833 178.303 176.600 -0.217 0.000 1.025 86 E CA 2.357 58.659 56.400 -0.163 0.000 0.835 86 E CB -0.943 28.694 29.700 -0.105 0.000 0.764 86 E HN 0.829 nan 8.360 nan 0.000 0.457 87 T N 2.436 116.855 114.554 -0.226 0.000 2.622 87 T HA -0.149 4.201 4.350 0.000 0.000 0.266 87 T C 2.012 176.500 174.700 -0.354 0.000 1.047 87 T CA 1.491 63.441 62.100 -0.250 0.000 1.159 87 T CB -0.264 68.466 68.868 -0.229 0.000 0.863 87 T HN 0.048 nan 8.240 nan 0.000 0.422 88 I N 2.232 122.489 120.570 -0.522 0.000 2.315 88 I HA -0.150 4.020 4.170 0.000 0.000 0.251 88 I C 2.919 178.744 176.117 -0.486 0.000 1.125 88 I CA 0.911 61.836 61.300 -0.624 0.000 1.392 88 I CB -1.920 35.460 38.000 -1.033 0.000 1.065 88 I HN 0.214 nan 8.210 nan 0.000 0.424 89 A N 1.288 123.786 122.820 -0.537 0.000 1.940 89 A HA -0.222 4.098 4.320 0.000 0.000 0.219 89 A C 2.305 179.668 177.584 -0.368 0.000 1.176 89 A CA 1.560 53.213 52.037 -0.640 0.000 0.631 89 A CB -0.541 18.212 19.000 -0.412 0.000 0.814 89 A HN 0.454 nan 8.150 nan 0.000 0.446 90 K N -0.394 119.850 120.400 -0.260 0.000 2.209 90 K HA 0.004 4.324 4.320 0.000 0.000 0.204 90 K C 0.159 176.643 176.600 -0.193 0.000 1.048 90 K CA 0.461 56.641 56.287 -0.177 0.000 0.940 90 K CB -0.430 31.977 32.500 -0.156 0.000 0.729 90 K HN 0.506 nan 8.250 nan 0.000 0.451 91 I N 2.605 123.010 120.570 -0.274 0.000 2.741 91 I HA -0.140 4.030 4.170 0.000 0.000 0.288 91 I C 1.222 177.079 176.117 -0.435 0.000 1.192 91 I CA 0.725 61.684 61.300 -0.569 0.000 1.426 91 I CB 0.408 37.961 38.000 -0.745 0.000 1.367 91 I HN 0.095 nan 8.210 nan 0.000 0.563 92 K N 5.833 125.862 120.400 -0.619 0.000 2.438 92 K HA 0.124 4.444 4.320 0.000 0.000 0.206 92 K C -0.455 175.838 176.600 -0.512 0.000 1.081 92 K CA -0.046 56.011 56.287 -0.382 0.000 1.053 92 K CB 0.510 32.952 32.500 -0.097 0.000 0.908 92 K HN 0.553 nan 8.250 nan 0.000 0.556 93 Y N 0.380 120.262 120.300 -0.697 0.000 2.354 93 Y HA 0.630 5.180 4.550 0.000 0.000 0.322 93 Y C 0.340 176.003 175.900 -0.395 0.000 1.253 93 Y CA -2.029 55.635 58.100 -0.727 0.000 1.272 93 Y CB 0.285 38.129 38.460 -1.027 0.000 1.255 93 Y HN -0.091 nan 8.280 nan 0.000 0.500 94 A N 3.786 126.566 122.820 -0.067 0.000 2.540 94 A HA 0.316 4.636 4.320 0.000 0.000 0.239 94 A C -0.237 177.414 177.584 0.111 0.000 1.061 94 A CA -0.241 51.801 52.037 0.009 0.000 0.758 94 A CB -0.499 18.579 19.000 0.130 0.000 0.991 94 A HN 0.839 nan 8.150 nan 0.000 0.502 95 M N 3.860 123.509 119.600 0.082 0.000 2.055 95 M HA 0.307 4.787 4.480 0.000 0.000 0.346 95 M C -0.665 175.710 176.300 0.125 0.000 1.074 95 M CA 0.178 55.504 55.300 0.043 0.000 1.009 95 M CB 0.547 33.103 32.600 -0.073 0.000 1.423 95 M HN 0.545 nan 8.290 nan 0.000 0.410 96 I N 1.939 122.602 120.570 0.155 0.000 2.529 96 I HA 0.272 4.442 4.170 0.000 0.000 0.284 96 I C 0.952 177.284 176.117 0.358 0.000 1.082 96 I CA -0.119 61.310 61.300 0.215 0.000 1.406 96 I CB 0.992 39.076 38.000 0.141 0.000 1.405 96 I HN 0.665 nan 8.210 nan 0.000 0.548 97 G N 3.190 112.182 108.800 0.320 0.000 2.368 97 G HA2 0.343 4.303 3.960 0.000 0.000 0.320 97 G HA3 0.343 4.303 3.960 0.000 0.000 0.320 97 G C -0.847 174.137 174.900 0.140 0.000 1.158 97 G CA -0.158 45.090 45.100 0.248 0.000 0.912 97 G HN 0.638 nan 8.290 nan 0.000 0.456 98 D N 2.501 122.966 120.400 0.109 0.000 2.749 98 D HA 0.281 4.921 4.640 0.000 0.000 0.338 98 D C -1.006 175.332 176.300 0.064 0.000 1.236 98 D CA -1.740 52.315 54.000 0.092 0.000 0.845 98 D CB 1.382 42.249 40.800 0.112 0.000 1.080 98 D HN 0.188 nan 8.370 nan 0.000 0.497 99 P HA -0.133 nan 4.420 nan 0.000 0.220 99 P C 1.247 178.568 177.300 0.035 0.000 1.148 99 P CA 1.079 64.201 63.100 0.037 0.000 0.803 99 P CB 0.000 31.726 31.700 0.042 0.000 0.782 100 T N -4.966 109.614 114.554 0.043 0.000 3.085 100 T HA 0.214 4.564 4.350 0.000 0.000 0.263 100 T C 1.730 176.449 174.700 0.033 0.000 1.127 100 T CA 0.887 63.008 62.100 0.035 0.000 1.103 100 T CB -1.174 67.717 68.868 0.038 0.000 0.921 100 T HN 0.244 nan 8.240 nan 0.000 0.510 101 G N 0.884 109.711 108.800 0.044 0.000 2.189 101 G HA2 -0.274 3.686 3.960 0.000 0.000 0.267 101 G HA3 -0.274 3.686 3.960 0.000 0.000 0.267 101 G C 1.259 176.184 174.900 0.042 0.000 0.975 101 G CA 0.484 45.609 45.100 0.043 0.000 0.644 101 G HN 1.102 nan 8.290 nan 0.000 0.537 102 A N -0.284 122.563 122.820 0.045 0.000 1.908 102 A HA 0.189 4.509 4.320 0.000 0.000 0.218 102 A C 2.386 179.995 177.584 0.043 0.000 1.181 102 A CA 2.337 54.395 52.037 0.035 0.000 0.627 102 A CB -0.309 18.718 19.000 0.044 0.000 0.818 102 A HN 1.329 nan 8.150 nan 0.000 0.445 103 L N -0.240 121.033 121.223 0.084 0.000 2.017 103 L HA -0.103 4.237 4.340 0.000 0.000 0.208 103 L C 2.458 179.437 176.870 0.182 0.000 1.073 103 L CA 2.867 57.762 54.840 0.093 0.000 0.745 103 L CB -1.188 40.905 42.059 0.057 0.000 0.894 103 L HN 0.376 nan 8.230 nan 0.000 0.432 104 T N -0.175 114.504 114.554 0.208 0.000 2.699 104 T HA -0.219 4.131 4.350 0.000 0.000 0.268 104 T C 2.000 176.650 174.700 -0.082 0.000 1.036 104 T CA 1.835 63.987 62.100 0.088 0.000 1.147 104 T CB -0.259 68.667 68.868 0.096 0.000 0.862 104 T HN 0.372 nan 8.240 nan 0.000 0.446 105 R N 0.792 121.267 120.500 -0.041 0.000 2.115 105 R HA 0.019 4.359 4.340 0.000 0.000 0.226 105 R C 2.416 178.641 176.300 -0.125 0.000 1.100 105 R CA 0.916 56.970 56.100 -0.076 0.000 0.980 105 R CB -0.280 29.990 30.300 -0.050 0.000 0.875 105 R HN 0.307 nan 8.270 nan 0.000 0.445 106 N N 0.587 119.204 118.700 -0.138 0.000 2.094 106 N HA -0.166 4.574 4.740 0.000 0.000 0.191 106 N C 0.943 176.158 175.510 -0.491 0.000 1.023 106 N CA 1.389 54.266 53.050 -0.289 0.000 0.857 106 N CB -0.238 38.055 38.487 -0.323 0.000 1.013 106 N HN 0.120 nan 8.380 nan 0.000 0.426 107 F N 0.648 120.349 119.950 -0.416 0.000 2.693 107 F HA 0.080 4.607 4.527 -0.000 0.000 0.303 107 F C 0.466 176.032 175.800 -0.391 0.000 1.143 107 F CA -0.420 57.215 58.000 -0.608 0.000 1.389 107 F CB -0.475 37.892 39.000 -1.054 0.000 1.060 107 F HN -0.062 nan 8.300 nan 0.000 0.535 108 D N 1.552 121.854 120.400 -0.163 0.000 2.720 108 D HA -0.334 4.306 4.640 0.000 0.000 0.229 108 D C 0.521 176.773 176.300 -0.080 0.000 1.198 108 D CA 0.789 54.730 54.000 -0.099 0.000 0.639 108 D CB -1.183 39.577 40.800 -0.066 0.000 1.003 108 D HN 0.511 nan 8.370 nan 0.000 0.411 109 N N -0.256 118.350 118.700 -0.157 0.000 2.291 109 N HA 0.074 4.814 4.740 0.000 0.000 0.244 109 N C -0.155 175.264 175.510 -0.151 0.000 1.216 109 N CA -0.627 52.311 53.050 -0.187 0.000 0.879 109 N CB 0.106 38.327 38.487 -0.443 0.000 1.167 109 N HN 0.178 nan 8.380 nan 0.000 0.515 110 M N 1.668 121.209 119.600 -0.097 0.000 2.180 110 M HA 0.245 4.725 4.480 0.000 0.000 0.358 110 M C -0.390 175.888 176.300 -0.037 0.000 1.233 110 M CA -0.054 55.212 55.300 -0.057 0.000 1.114 110 M CB 0.534 33.109 32.600 -0.042 0.000 1.594 110 M HN -0.089 nan 8.290 nan 0.000 0.467 111 R N 3.889 124.374 120.500 -0.024 0.000 2.870 111 R HA 0.137 4.477 4.340 0.000 0.000 0.254 111 R C 0.590 176.883 176.300 -0.013 0.000 1.392 111 R CA -0.433 55.658 56.100 -0.015 0.000 1.322 111 R CB -0.007 30.288 30.300 -0.007 0.000 1.205 111 R HN 0.677 nan 8.270 nan 0.000 0.597 112 E N 1.812 122.002 120.200 -0.015 0.000 2.169 112 E HA -0.256 4.094 4.350 0.000 0.000 0.202 112 E C 1.148 177.742 176.600 -0.009 0.000 1.016 112 E CA 1.691 58.083 56.400 -0.013 0.000 0.817 112 E CB 0.095 29.787 29.700 -0.014 0.000 0.736 112 E HN 0.652 nan 8.360 nan 0.000 0.462 113 D N -0.494 119.902 120.400 -0.008 0.000 2.349 113 D HA -0.088 4.552 4.640 0.000 0.000 0.224 113 D C 1.101 177.399 176.300 -0.004 0.000 1.029 113 D CA 0.470 54.467 54.000 -0.005 0.000 0.879 113 D CB -0.012 40.785 40.800 -0.004 0.000 0.906 113 D HN 0.259 nan 8.370 nan 0.000 0.528 114 E N -0.622 119.575 120.200 -0.005 0.000 2.453 114 E HA 0.220 4.570 4.350 0.000 0.000 0.211 114 E C 1.067 177.663 176.600 -0.007 0.000 0.897 114 E CA 0.349 56.746 56.400 -0.004 0.000 1.063 114 E CB 0.861 30.561 29.700 -0.001 0.000 1.080 114 E HN 0.316 nan 8.360 nan 0.000 0.512 115 G N 1.976 110.772 108.800 -0.008 0.000 2.153 115 G HA2 -0.276 3.684 3.960 0.000 0.000 0.252 115 G HA3 -0.276 3.684 3.960 0.000 0.000 0.252 115 G C 0.067 174.962 174.900 -0.008 0.000 0.994 115 G CA 0.468 45.564 45.100 -0.008 0.000 0.698 115 G HN 0.130 nan 8.290 nan 0.000 0.521 116 L N -0.155 121.063 121.223 -0.007 0.000 2.342 116 L HA 0.810 5.150 4.340 0.000 0.000 0.271 116 L C 0.835 177.705 176.870 -0.000 0.000 1.008 116 L CA -0.796 54.040 54.840 -0.007 0.000 0.818 116 L CB 1.913 43.969 42.059 -0.006 0.000 1.296 116 L HN 0.239 nan 8.230 nan 0.000 0.427 117 A N 1.264 124.092 122.820 0.013 0.000 2.386 117 A HA 0.284 4.604 4.320 0.000 0.000 0.248 117 A C -0.363 177.235 177.584 0.023 0.000 1.082 117 A CA -0.394 51.658 52.037 0.025 0.000 0.789 117 A CB 0.186 19.277 19.000 0.151 0.000 1.025 117 A HN 0.708 nan 8.150 nan 0.000 0.490 118 D N 0.068 120.461 120.400 -0.012 0.000 2.354 118 D HA 0.231 4.871 4.640 0.000 0.000 0.247 118 D C -0.034 176.280 176.300 0.024 0.000 1.138 118 D CA 0.009 54.008 54.000 -0.002 0.000 0.958 118 D CB 0.619 41.399 40.800 -0.033 0.000 1.144 118 D HN 0.423 nan 8.370 nan 0.000 0.458 119 R N 0.552 121.060 120.500 0.013 0.000 2.609 119 R HA 0.418 4.758 4.340 0.000 0.000 0.271 119 R C -0.391 175.845 176.300 -0.107 0.000 1.403 119 R CA -0.125 55.965 56.100 -0.018 0.000 1.138 119 R CB 0.146 30.444 30.300 -0.003 0.000 1.142 119 R HN 0.217 nan 8.270 nan 0.000 0.559 120 A N 1.675 124.430 122.820 -0.109 0.000 2.414 120 A HA 0.597 4.917 4.320 0.000 0.000 0.306 120 A C -0.569 176.900 177.584 -0.191 0.000 1.054 120 A CA -0.686 51.229 52.037 -0.202 0.000 0.724 120 A CB 1.843 20.726 19.000 -0.195 0.000 1.267 120 A HN 0.374 nan 8.150 nan 0.000 0.418 121 T N 1.660 116.004 114.554 -0.350 0.000 2.824 121 T HA 0.654 5.005 4.350 0.000 0.000 0.282 121 T C -1.145 173.401 174.700 -0.256 0.000 0.993 121 T CA 0.040 62.044 62.100 -0.159 0.000 0.967 121 T CB 0.431 69.245 68.868 -0.090 0.000 0.960 121 T HN 0.338 nan 8.240 nan 0.000 0.441 122 F N 1.483 121.513 119.950 0.133 0.000 2.493 122 F HA 0.539 5.066 4.527 0.000 0.000 0.329 122 F C -0.075 175.873 175.800 0.247 0.000 1.126 122 F CA -1.100 57.002 58.000 0.171 0.000 0.937 122 F CB 1.566 40.648 39.000 0.137 0.000 1.146 122 F HN 0.199 nan 8.300 nan 0.000 0.442 123 V N 4.731 124.883 119.914 0.395 0.000 2.383 123 V HA 0.473 4.593 4.120 0.000 0.000 0.275 123 V C -0.378 175.954 176.094 0.396 0.000 1.036 123 V CA -0.651 61.883 62.300 0.389 0.000 0.889 123 V CB 1.432 33.460 31.823 0.342 0.000 0.985 123 V HN 0.506 nan 8.190 nan 0.000 0.459 124 V N 4.870 125.014 119.914 0.382 0.000 2.448 124 V HA 0.395 4.515 4.120 0.000 0.000 0.295 124 V C -0.252 175.795 176.094 -0.078 0.000 1.025 124 V CA -0.888 61.546 62.300 0.224 0.000 0.859 124 V CB 1.984 34.022 31.823 0.358 0.000 0.988 124 V HN 1.034 nan 8.190 nan 0.000 0.431 125 D N 5.452 125.588 120.400 -0.439 0.000 2.383 125 D HA 0.303 4.943 4.640 0.000 0.000 0.248 125 D C -1.969 173.914 176.300 -0.695 0.000 1.170 125 D CA -2.143 51.128 54.000 -1.214 0.000 0.977 125 D CB 0.643 40.707 40.800 -1.227 0.000 1.120 125 D HN 0.189 nan 8.370 nan 0.000 0.481 126 P HA -0.169 nan 4.420 nan 0.000 0.218 126 P C 0.684 177.878 177.300 -0.176 0.000 1.146 126 P CA 1.573 64.477 63.100 -0.327 0.000 0.820 126 P CB 0.097 31.659 31.700 -0.230 0.000 0.778 127 Q N -2.227 117.459 119.800 -0.189 0.000 2.360 127 Q HA 0.322 4.662 4.340 0.000 0.000 0.202 127 Q C 1.351 177.306 176.000 -0.074 0.000 0.915 127 Q CA 0.764 56.506 55.803 -0.101 0.000 0.943 127 Q CB -0.424 28.264 28.738 -0.084 0.000 1.064 127 Q HN 0.201 nan 8.270 nan 0.000 0.511 128 G N -0.069 108.682 108.800 -0.083 0.000 2.141 128 G HA2 -0.190 3.771 3.960 0.000 0.000 0.231 128 G HA3 -0.190 3.771 3.960 0.000 0.000 0.231 128 G C -0.184 174.702 174.900 -0.023 0.000 0.984 128 G CA -0.344 44.743 45.100 -0.022 0.000 0.660 128 G HN 0.200 nan 8.290 nan 0.000 0.525 129 I N 1.585 122.121 120.570 -0.055 0.000 2.342 129 I HA 0.377 4.547 4.170 0.000 0.000 0.291 129 I C 1.207 177.342 176.117 0.031 0.000 1.010 129 I CA -1.598 59.689 61.300 -0.022 0.000 1.308 129 I CB 0.955 38.937 38.000 -0.031 0.000 1.400 129 I HN 0.040 nan 8.210 nan 0.000 0.488 130 I N 6.535 127.159 120.570 0.090 0.000 2.587 130 I HA -0.026 4.144 4.170 0.000 0.000 0.284 130 I C 1.214 177.433 176.117 0.170 0.000 1.134 130 I CA 0.181 61.598 61.300 0.195 0.000 1.410 130 I CB 0.513 38.665 38.000 0.252 0.000 1.392 130 I HN 0.547 nan 8.210 nan 0.000 0.545 131 Q N 5.360 125.283 119.800 0.205 0.000 2.280 131 Q HA 0.397 4.737 4.340 0.000 0.000 0.228 131 Q C -0.107 176.005 176.000 0.186 0.000 0.857 131 Q CA 0.089 56.009 55.803 0.195 0.000 0.939 131 Q CB 1.499 30.394 28.738 0.262 0.000 1.114 131 Q HN 0.753 nan 8.270 nan 0.000 0.514 132 A N 0.721 123.659 122.820 0.195 0.000 2.491 132 A HA 0.629 4.949 4.320 0.000 0.000 0.293 132 A C -1.106 176.525 177.584 0.079 0.000 1.047 132 A CA -0.474 51.638 52.037 0.126 0.000 0.735 132 A CB 0.832 19.904 19.000 0.121 0.000 1.281 132 A HN 0.163 nan 8.150 nan 0.000 0.398 133 I N 2.425 122.985 120.570 -0.016 0.000 2.862 133 I HA 0.181 4.351 4.170 0.000 0.000 0.285 133 I C 0.134 176.081 176.117 -0.283 0.000 1.339 133 I CA 0.078 61.258 61.300 -0.201 0.000 1.002 133 I CB 0.881 38.866 38.000 -0.025 0.000 1.618 133 I HN 0.838 nan 8.210 nan 0.000 0.593 134 E N 4.204 124.232 120.200 -0.287 0.000 2.259 134 E HA 0.457 4.807 4.350 0.000 0.000 0.281 134 E C -1.337 175.086 176.600 -0.295 0.000 1.037 134 E CA -0.264 56.010 56.400 -0.210 0.000 0.854 134 E CB 1.165 30.787 29.700 -0.130 0.000 1.051 134 E HN 0.200 nan 8.360 nan 0.000 0.409 135 V N 3.724 123.514 119.914 -0.207 0.000 2.760 135 V HA 0.452 4.572 4.120 0.000 0.000 0.309 135 V C -0.222 175.809 176.094 -0.106 0.000 1.077 135 V CA -0.757 61.432 62.300 -0.186 0.000 0.910 135 V CB 1.861 33.583 31.823 -0.168 0.000 1.008 135 V HN 0.890 nan 8.190 nan 0.000 0.424 136 T N 0.843 115.346 114.554 -0.085 0.000 2.903 136 T HA 0.891 5.241 4.350 0.000 0.000 0.299 136 T C -0.159 174.525 174.700 -0.027 0.000 1.093 136 T CA -0.256 61.816 62.100 -0.046 0.000 1.002 136 T CB 2.049 70.896 68.868 -0.035 0.000 1.127 136 T HN 1.193 nan 8.240 nan 0.000 0.488 137 A N 0.930 123.744 122.820 -0.011 0.000 2.296 137 A HA 0.598 4.918 4.320 0.000 0.000 0.264 137 A C 0.364 177.957 177.584 0.016 0.000 1.097 137 A CA -0.583 51.455 52.037 0.001 0.000 0.811 137 A CB -0.219 18.783 19.000 0.004 0.000 1.072 137 A HN 1.010 nan 8.150 nan 0.000 0.495 138 E N -0.761 119.454 120.200 0.026 0.000 2.502 138 E HA 0.332 4.682 4.350 0.000 0.000 0.261 138 E C 1.279 177.904 176.600 0.042 0.000 0.974 138 E CA 1.706 58.132 56.400 0.042 0.000 0.936 138 E CB 0.031 29.759 29.700 0.047 0.000 0.926 138 E HN 1.410 nan 8.360 nan 0.000 0.459 139 G N 3.990 112.822 108.800 0.052 0.000 2.336 139 G HA2 -0.293 3.667 3.960 0.000 0.000 0.233 139 G HA3 -0.293 3.667 3.960 0.000 0.000 0.233 139 G C 0.341 175.266 174.900 0.041 0.000 1.053 139 G CA 0.100 45.230 45.100 0.049 0.000 0.625 139 G HN 0.552 nan 8.290 nan 0.000 0.511 140 I N 3.325 123.915 120.570 0.032 0.000 2.294 140 I HA 0.455 4.625 4.170 0.000 0.000 0.295 140 I C 1.520 177.654 176.117 0.029 0.000 1.098 140 I CA 0.031 61.346 61.300 0.024 0.000 1.277 140 I CB 0.520 38.526 38.000 0.012 0.000 1.434 140 I HN 0.263 nan 8.210 nan 0.000 0.498 141 G N 6.432 115.255 108.800 0.039 0.000 2.684 141 G HA2 0.385 4.345 3.960 0.000 0.000 0.255 141 G HA3 0.385 4.345 3.960 0.000 0.000 0.255 141 G C -0.143 174.785 174.900 0.047 0.000 1.219 141 G CA -0.605 44.527 45.100 0.053 0.000 0.901 141 G HN 0.611 nan 8.290 nan 0.000 0.548 142 R N 0.010 120.556 120.500 0.077 0.000 2.562 142 R HA 0.287 4.627 4.340 0.000 0.000 0.298 142 R C -1.246 175.105 176.300 0.085 0.000 0.961 142 R CA -0.845 55.303 56.100 0.080 0.000 0.881 142 R CB 2.149 32.514 30.300 0.108 0.000 1.159 142 R HN 0.468 nan 8.270 nan 0.000 0.450 143 D N 1.825 122.252 120.400 0.044 0.000 2.313 143 D HA 0.181 4.821 4.640 0.000 0.000 0.239 143 D C 0.656 176.931 176.300 -0.042 0.000 1.142 143 D CA -0.069 53.936 54.000 0.008 0.000 0.847 143 D CB 1.851 42.651 40.800 0.000 0.000 1.082 143 D HN 0.645 nan 8.370 nan 0.000 0.480 144 A N 3.226 125.976 122.820 -0.118 0.000 1.902 144 A HA -0.146 4.174 4.320 0.000 0.000 0.217 144 A C 2.249 179.590 177.584 -0.404 0.000 1.181 144 A CA 1.343 53.194 52.037 -0.310 0.000 0.623 144 A CB -0.245 18.441 19.000 -0.524 0.000 0.818 144 A HN 0.584 nan 8.150 nan 0.000 0.443 145 S N -0.478 115.037 115.700 -0.310 0.000 2.359 145 S HA -0.210 4.260 4.470 0.000 0.000 0.224 145 S C 1.790 176.340 174.600 -0.083 0.000 1.035 145 S CA 1.766 59.881 58.200 -0.142 0.000 1.018 145 S CB -0.439 62.768 63.200 0.011 0.000 0.876 145 S HN 0.767 nan 8.310 nan 0.000 0.448 146 D N 0.571 120.935 120.400 -0.059 0.000 2.144 146 D HA -0.083 4.557 4.640 0.000 0.000 0.199 146 D C 1.869 178.148 176.300 -0.035 0.000 0.984 146 D CA 0.553 54.533 54.000 -0.033 0.000 0.834 146 D CB -0.176 40.614 40.800 -0.017 0.000 0.955 146 D HN 0.219 nan 8.370 nan 0.000 0.465 147 L N -0.030 121.163 121.223 -0.049 0.000 2.046 147 L HA -0.067 4.273 4.340 0.000 0.000 0.208 147 L C 1.940 178.787 176.870 -0.039 0.000 1.077 147 L CA 1.391 56.215 54.840 -0.026 0.000 0.747 147 L CB -0.790 41.258 42.059 -0.019 0.000 0.896 147 L HN 0.147 nan 8.230 nan 0.000 0.432 148 L N -0.018 121.160 121.223 -0.075 0.000 2.083 148 L HA -0.187 4.154 4.340 0.000 0.000 0.209 148 L C 2.804 179.644 176.870 -0.050 0.000 1.083 148 L CA 1.936 56.740 54.840 -0.060 0.000 0.752 148 L CB -0.928 41.101 42.059 -0.049 0.000 0.899 148 L HN 0.424 nan 8.230 nan 0.000 0.433 149 R N -0.454 120.022 120.500 -0.041 0.000 2.073 149 R HA -0.191 4.149 4.340 0.000 0.000 0.234 149 R C 2.265 178.541 176.300 -0.039 0.000 1.134 149 R CA 1.683 57.761 56.100 -0.038 0.000 0.952 149 R CB -0.091 30.191 30.300 -0.029 0.000 0.850 149 R HN 0.307 nan 8.270 nan 0.000 0.433 150 K N 0.243 120.629 120.400 -0.024 0.000 2.057 150 K HA -0.099 4.221 4.320 0.000 0.000 0.207 150 K C 2.134 178.722 176.600 -0.020 0.000 1.049 150 K CA 1.699 57.984 56.287 -0.004 0.000 0.931 150 K CB -0.144 32.369 32.500 0.022 0.000 0.714 150 K HN 0.256 nan 8.250 nan 0.000 0.440 151 I N 1.230 121.772 120.570 -0.047 0.000 2.226 151 I HA -0.301 3.869 4.170 0.000 0.000 0.245 151 I C 2.114 178.085 176.117 -0.243 0.000 1.100 151 I CA 1.398 62.617 61.300 -0.135 0.000 1.374 151 I CB -0.251 37.678 38.000 -0.119 0.000 1.057 151 I HN 0.156 nan 8.210 nan 0.000 0.413 152 K N 0.956 121.263 120.400 -0.154 0.000 2.057 152 K HA -0.119 4.201 4.320 0.000 0.000 0.207 152 K C 2.297 178.845 176.600 -0.087 0.000 1.049 152 K CA 1.468 57.673 56.287 -0.137 0.000 0.931 152 K CB -0.250 32.201 32.500 -0.082 0.000 0.714 152 K HN 0.290 nan 8.250 nan 0.000 0.440 153 A N 1.425 124.208 122.820 -0.061 0.000 1.902 153 A HA -0.144 4.176 4.320 0.000 0.000 0.217 153 A C 2.349 179.958 177.584 0.041 0.000 1.181 153 A CA 1.939 53.965 52.037 -0.018 0.000 0.623 153 A CB -0.713 18.274 19.000 -0.021 0.000 0.818 153 A HN 0.345 nan 8.150 nan 0.000 0.443 154 A N -0.934 121.887 122.820 0.001 0.000 1.898 154 A HA -0.179 4.141 4.320 0.000 0.000 0.216 154 A C 2.108 179.705 177.584 0.023 0.000 1.181 154 A CA 1.544 53.635 52.037 0.089 0.000 0.620 154 A CB -0.532 18.585 19.000 0.196 0.000 0.819 154 A HN 0.636 nan 8.150 nan 0.000 0.442 155 Q N -2.153 117.462 119.800 -0.309 0.000 2.170 155 Q HA -0.188 4.152 4.340 0.000 0.000 0.203 155 Q C 1.898 177.847 176.000 -0.084 0.000 0.976 155 Q CA 1.696 57.295 55.803 -0.339 0.000 0.858 155 Q CB -0.268 28.138 28.738 -0.554 0.000 0.907 155 Q HN 0.877 nan 8.270 nan 0.000 0.433 156 Y N 0.211 120.421 120.300 -0.151 0.000 2.184 156 Y HA -0.194 4.356 4.550 0.000 0.000 0.290 156 Y C 2.052 177.870 175.900 -0.136 0.000 1.129 156 Y CA 1.045 59.055 58.100 -0.150 0.000 1.144 156 Y CB -0.018 38.415 38.460 -0.045 0.000 0.995 156 Y HN -0.182 nan 8.280 nan 0.000 0.513 157 V N 0.612 120.664 119.914 0.230 0.000 2.568 157 V HA -0.321 3.799 4.120 0.000 0.000 0.253 157 V C 2.462 178.591 176.094 0.057 0.000 1.072 157 V CA 1.685 64.090 62.300 0.175 0.000 1.084 157 V CB -1.313 30.628 31.823 0.196 0.000 0.676 157 V HN 0.594 nan 8.190 nan 0.000 0.469 158 A N -0.649 122.208 122.820 0.061 0.000 2.067 158 A HA 0.218 4.538 4.320 0.000 0.000 0.217 158 A C 2.258 179.811 177.584 -0.052 0.000 1.156 158 A CA 1.432 53.515 52.037 0.077 0.000 0.683 158 A CB -0.268 18.878 19.000 0.244 0.000 0.808 158 A HN 0.531 nan 8.150 nan 0.000 0.455 159 A N -1.426 121.234 122.820 -0.267 0.000 1.997 159 A HA 0.171 4.491 4.320 0.000 0.000 0.212 159 A C 0.816 178.132 177.584 -0.445 0.000 1.178 159 A CA 0.438 52.198 52.037 -0.461 0.000 0.698 159 A CB -0.100 18.410 19.000 -0.816 0.000 0.842 159 A HN 0.467 nan 8.150 nan 0.000 0.458 160 H N 0.052 118.977 119.070 -0.242 0.000 2.336 160 H HA 0.361 4.917 4.556 0.000 0.000 0.230 160 H C -2.848 172.446 175.328 -0.057 0.000 1.426 160 H CA -3.051 52.871 56.048 -0.210 0.000 1.359 160 H CB -0.888 28.607 29.762 -0.446 0.000 1.555 160 H HN 0.234 nan 8.280 nan 0.000 0.512 161 P HA 0.110 nan 4.420 nan 0.000 0.266 161 P C 0.970 178.321 177.300 0.085 0.000 1.193 161 P CA 0.856 63.999 63.100 0.073 0.000 0.770 161 P CB 0.765 32.496 31.700 0.052 0.000 0.836 162 G N 0.000 108.851 108.800 0.085 0.000 5.446 162 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 162 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 162 G CA 0.000 45.146 45.100 0.077 0.000 0.502 162 G HN 0.000 nan 8.290 nan 0.000 0.925