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 1am7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVEINNQRKA FLDMLAXSEG TDNGRQKTRN HGYDVIVGGE LFTDYSDHPR DATA SEQUENCE KLVTLNPKLK STGAGRYQLL SRXXDAYRKQ LGLKDFSPKS QDAVALQQIK DATA SEQUENCE ERGALPMIDR GDIRQAIDRC SNIXASLPGA GYGQFEHKAD SLIAKFKEAG DATA SEQUENCE GTVR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.609 32.600 0.014 0.000 1.302 2 V N 3.200 123.114 119.914 -0.000 0.000 2.740 2 V HA 0.095 4.215 4.120 0.000 0.000 0.303 2 V C 0.334 176.424 176.094 -0.008 0.000 1.054 2 V CA 0.193 62.488 62.300 -0.008 0.000 1.106 2 V CB 1.353 33.163 31.823 -0.022 0.000 0.957 2 V HN 0.852 nan 8.190 nan 0.000 0.486 3 E N 3.961 124.156 120.200 -0.008 0.000 2.383 3 E HA 0.288 4.638 4.350 0.000 0.000 0.264 3 E C -0.746 175.851 176.600 -0.005 0.000 1.050 3 E CA -0.406 55.991 56.400 -0.005 0.000 0.896 3 E CB 0.701 30.398 29.700 -0.005 0.000 0.982 3 E HN 0.545 nan 8.360 nan 0.000 0.424 4 I N 3.966 124.536 120.570 -0.001 0.000 2.392 4 I HA 0.269 4.439 4.170 0.000 0.000 0.295 4 I C -0.108 176.012 176.117 0.004 0.000 0.985 4 I CA -0.787 60.516 61.300 0.005 0.000 1.221 4 I CB 1.248 39.255 38.000 0.011 0.000 1.366 4 I HN 0.611 nan 8.210 nan 0.000 0.467 5 N N 2.983 121.688 118.700 0.009 0.000 2.831 5 N HA 0.230 4.970 4.740 0.000 0.000 0.276 5 N C -0.019 175.498 175.510 0.012 0.000 1.416 5 N CA -0.863 52.191 53.050 0.007 0.000 0.799 5 N CB 0.303 38.795 38.487 0.007 0.000 1.554 5 N HN 0.352 nan 8.380 nan 0.000 0.541 6 N N -0.980 117.721 118.700 0.003 0.000 2.166 6 N HA -0.133 4.607 4.740 0.000 0.000 0.186 6 N C 1.051 176.559 175.510 -0.003 0.000 1.019 6 N CA 1.401 54.444 53.050 -0.012 0.000 0.856 6 N CB 0.056 38.526 38.487 -0.027 0.000 0.993 6 N HN 0.462 nan 8.380 nan 0.000 0.426 7 Q N 0.161 119.990 119.800 0.048 0.000 2.079 7 Q HA -0.029 4.311 4.340 0.000 0.000 0.200 7 Q C 2.053 178.188 176.000 0.226 0.000 0.974 7 Q CA 1.133 57.028 55.803 0.153 0.000 0.840 7 Q CB -0.189 28.651 28.738 0.170 0.000 0.898 7 Q HN 0.470 nan 8.270 nan 0.000 0.430 8 R N 0.599 121.175 120.500 0.128 0.000 2.092 8 R HA -0.072 4.268 4.340 0.000 0.000 0.231 8 R C 2.371 178.764 176.300 0.155 0.000 1.119 8 R CA 1.055 57.229 56.100 0.124 0.000 0.970 8 R CB -0.163 30.160 30.300 0.039 0.000 0.864 8 R HN 0.130 nan 8.270 nan 0.000 0.440 9 K N 0.915 121.369 120.400 0.089 0.000 2.026 9 K HA -0.110 4.210 4.320 0.000 0.000 0.208 9 K C 2.083 178.724 176.600 0.068 0.000 1.048 9 K CA 1.430 57.756 56.287 0.066 0.000 0.929 9 K CB -0.108 32.403 32.500 0.018 0.000 0.713 9 K HN 0.157 nan 8.250 nan 0.000 0.439 10 A N 0.593 123.421 122.820 0.013 0.000 1.940 10 A HA -0.177 4.143 4.320 0.000 0.000 0.219 10 A C 1.969 179.661 177.584 0.179 0.000 1.176 10 A CA 1.279 53.248 52.037 -0.113 0.000 0.631 10 A CB -0.738 17.894 19.000 -0.613 0.000 0.814 10 A HN 0.491 nan 8.150 nan 0.000 0.446 11 F N 0.302 120.424 119.950 0.285 0.000 2.146 11 F HA -0.060 4.467 4.527 -0.000 0.000 0.298 11 F C 1.945 177.823 175.800 0.129 0.000 1.096 11 F CA 1.463 59.648 58.000 0.308 0.000 1.275 11 F CB -0.139 38.977 39.000 0.194 0.000 1.008 11 F HN 0.126 nan 8.300 nan 0.000 0.480 12 L N -0.331 121.025 121.223 0.223 0.000 2.083 12 L HA -0.221 4.119 4.340 0.000 0.000 0.209 12 L C 2.016 178.973 176.870 0.145 0.000 1.083 12 L CA 1.276 56.180 54.840 0.107 0.000 0.752 12 L CB -0.767 41.343 42.059 0.086 0.000 0.899 12 L HN 0.075 nan 8.230 nan 0.000 0.433 13 D N -0.318 120.133 120.400 0.085 0.000 2.117 13 D HA -0.216 4.424 4.640 0.000 0.000 0.198 13 D C 2.137 178.435 176.300 -0.003 0.000 0.982 13 D CA 1.122 55.141 54.000 0.031 0.000 0.828 13 D CB -0.129 40.665 40.800 -0.010 0.000 0.967 13 D HN 0.251 nan 8.370 nan 0.000 0.464 14 M N 0.119 119.706 119.600 -0.023 0.000 2.117 14 M HA -0.177 4.303 4.480 0.000 0.000 0.262 14 M C 1.910 178.135 176.300 -0.125 0.000 1.065 14 M CA 1.128 56.386 55.300 -0.070 0.000 1.114 14 M CB -0.076 32.481 32.600 -0.073 0.000 1.361 14 M HN 0.005 nan 8.290 nan 0.000 0.408 15 L N 1.201 122.324 121.223 -0.165 0.000 2.017 15 L HA 0.056 4.396 4.340 0.000 0.000 0.208 15 L C 1.694 178.586 176.870 0.037 0.000 1.073 15 L CA 1.625 56.407 54.840 -0.096 0.000 0.745 15 L CB -1.222 40.798 42.059 -0.064 0.000 0.894 15 L HN 0.354 nan 8.230 nan 0.000 0.432 19 E N 1.383 121.582 120.200 -0.002 0.000 2.478 19 E HA 0.160 4.510 4.350 0.000 0.000 0.198 19 E C 1.366 177.965 176.600 -0.002 0.000 1.046 19 E CA 0.948 57.356 56.400 0.013 0.000 0.870 19 E CB -0.163 29.559 29.700 0.037 0.000 0.818 19 E HN 0.865 nan 8.360 nan 0.000 0.527 20 G N 1.376 110.165 108.800 -0.018 0.000 2.143 20 G HA2 -0.338 3.622 3.960 0.000 0.000 0.249 20 G HA3 -0.338 3.622 3.960 0.000 0.000 0.249 20 G C 1.131 176.007 174.900 -0.039 0.000 0.981 20 G CA 1.074 46.160 45.100 -0.023 0.000 0.665 20 G HN 0.423 nan 8.290 nan 0.000 0.528 21 T N -3.971 110.545 114.554 -0.064 0.000 3.031 21 T HA 0.294 4.644 4.350 0.000 0.000 0.254 21 T C 0.788 175.421 174.700 -0.111 0.000 1.060 21 T CA 1.345 63.388 62.100 -0.095 0.000 1.135 21 T CB 0.501 69.278 68.868 -0.151 0.000 0.896 21 T HN 0.208 nan 8.240 nan 0.000 0.472 22 D N 2.100 122.436 120.400 -0.106 0.000 2.513 22 D HA 0.257 4.897 4.640 0.000 0.000 0.295 22 D C -0.074 176.195 176.300 -0.052 0.000 1.202 22 D CA -0.558 53.391 54.000 -0.085 0.000 0.849 22 D CB -0.052 40.683 40.800 -0.107 0.000 1.116 22 D HN 0.397 nan 8.370 nan 0.000 0.502 23 N N 1.068 119.742 118.700 -0.043 0.000 2.194 23 N HA 0.205 4.945 4.740 0.000 0.000 0.231 23 N C 1.288 176.783 175.510 -0.026 0.000 1.247 23 N CA 0.177 53.208 53.050 -0.032 0.000 0.884 23 N CB 0.601 39.070 38.487 -0.030 0.000 1.146 23 N HN 0.286 nan 8.380 nan 0.000 0.516 24 G N 0.572 109.356 108.800 -0.028 0.000 2.179 24 G HA2 -0.377 3.583 3.960 0.000 0.000 0.260 24 G HA3 -0.377 3.583 3.960 0.000 0.000 0.260 24 G C 1.127 176.011 174.900 -0.026 0.000 0.977 24 G CA 0.643 45.728 45.100 -0.024 0.000 0.641 24 G HN 0.490 nan 8.290 nan 0.000 0.533 25 R N -0.732 119.752 120.500 -0.027 0.000 2.302 25 R HA 0.257 4.597 4.340 0.000 0.000 0.187 25 R C 1.173 177.456 176.300 -0.028 0.000 0.904 25 R CA 0.418 56.504 56.100 -0.024 0.000 1.105 25 R CB -0.099 30.190 30.300 -0.018 0.000 1.239 25 R HN 0.359 nan 8.270 nan 0.000 0.620 26 Q N 3.019 122.800 119.800 -0.031 0.000 2.300 26 Q HA -0.007 4.333 4.340 0.000 0.000 0.280 26 Q C -0.476 175.497 176.000 -0.045 0.000 1.033 26 Q CA 0.485 56.267 55.803 -0.034 0.000 0.903 26 Q CB 0.731 29.448 28.738 -0.036 0.000 1.195 26 Q HN -0.059 nan 8.270 nan 0.000 0.386 27 K N 2.679 123.054 120.400 -0.042 0.000 2.382 27 K HA 0.240 4.560 4.320 0.000 0.000 0.275 27 K C -0.907 175.652 176.600 -0.068 0.000 1.009 27 K CA 0.352 56.608 56.287 -0.051 0.000 0.970 27 K CB 0.412 32.887 32.500 -0.041 0.000 0.934 27 K HN 0.768 nan 8.250 nan 0.000 0.479 28 T N 2.672 117.175 114.554 -0.085 0.000 2.977 28 T HA 0.306 4.656 4.350 0.000 0.000 0.345 28 T C -0.392 174.237 174.700 -0.119 0.000 1.562 28 T CA -0.746 61.290 62.100 -0.107 0.000 1.090 28 T CB 1.086 69.882 68.868 -0.121 0.000 1.383 28 T HN 0.785 nan 8.240 nan 0.000 0.484 29 R N 1.941 122.375 120.500 -0.111 0.000 2.397 29 R HA 0.360 4.700 4.340 0.000 0.000 0.241 29 R C 0.737 176.971 176.300 -0.110 0.000 0.914 29 R CA 0.005 56.045 56.100 -0.099 0.000 1.071 29 R CB 0.287 30.551 30.300 -0.060 0.000 1.116 29 R HN 0.581 nan 8.270 nan 0.000 0.524 30 N N 0.331 118.963 118.700 -0.113 0.000 2.635 30 N HA -0.011 4.729 4.740 0.000 0.000 0.252 30 N C -0.898 174.653 175.510 0.069 0.000 1.589 30 N CA -0.146 52.886 53.050 -0.030 0.000 0.828 30 N CB 0.234 38.782 38.487 0.103 0.000 1.403 30 N HN 0.198 nan 8.380 nan 0.000 0.518 31 H N -0.185 118.886 119.070 0.002 0.000 2.741 31 H HA -0.206 4.350 4.556 0.000 0.000 0.305 31 H C 1.307 176.487 175.328 -0.247 0.000 1.169 31 H CA 1.608 57.605 56.048 -0.084 0.000 1.144 31 H CB -1.444 28.294 29.762 -0.039 0.000 1.397 31 H HN 0.833 nan 8.280 nan 0.000 0.409 32 G N -1.127 107.587 108.800 -0.143 0.000 2.225 32 G HA2 -0.428 3.532 3.960 0.000 0.000 0.254 32 G HA3 -0.428 3.532 3.960 0.000 0.000 0.254 32 G C 0.716 175.480 174.900 -0.226 0.000 0.988 32 G CA 0.517 45.490 45.100 -0.212 0.000 0.625 32 G HN 0.507 nan 8.290 nan 0.000 0.527 33 Y N 1.864 122.099 120.300 -0.108 0.000 2.639 33 Y HA 0.112 4.662 4.550 0.000 0.000 0.297 33 Y C 2.173 178.009 175.900 -0.107 0.000 1.151 33 Y CA 1.527 59.574 58.100 -0.088 0.000 1.335 33 Y CB 0.175 38.615 38.460 -0.032 0.000 0.994 33 Y HN 0.521 nan 8.280 nan 0.000 0.548 34 D N -2.060 118.236 120.400 -0.172 0.000 2.479 34 D HA 0.101 4.741 4.640 0.000 0.000 0.218 34 D C -0.239 175.755 176.300 -0.511 0.000 1.177 34 D CA 0.168 53.668 54.000 -0.833 0.000 0.830 34 D CB -0.568 39.858 40.800 -0.624 0.000 1.014 34 D HN -0.051 nan 8.370 nan 0.000 0.503 35 V N 1.558 121.402 119.914 -0.116 0.000 2.461 35 V HA 0.291 4.411 4.120 0.000 0.000 0.275 35 V C 0.591 176.786 176.094 0.168 0.000 1.047 35 V CA -0.594 61.713 62.300 0.011 0.000 0.955 35 V CB 1.405 33.212 31.823 -0.026 0.000 0.988 35 V HN 0.081 nan 8.190 nan 0.000 0.471 36 I N 4.227 124.893 120.570 0.161 0.000 2.437 36 I HA 0.318 4.488 4.170 0.000 0.000 0.298 36 I C 0.262 176.429 176.117 0.082 0.000 0.984 36 I CA -0.781 60.605 61.300 0.143 0.000 1.214 36 I CB 1.889 39.965 38.000 0.126 0.000 1.365 36 I HN 0.393 nan 8.210 nan 0.000 0.469 37 V N 6.793 126.752 119.914 0.075 0.000 2.681 37 V HA 0.120 4.240 4.120 0.000 0.000 0.306 37 V C 1.126 177.247 176.094 0.045 0.000 1.077 37 V CA 1.977 64.313 62.300 0.060 0.000 1.224 37 V CB 0.042 31.905 31.823 0.066 0.000 0.879 37 V HN 1.124 nan 8.190 nan 0.000 0.494 38 G N 3.794 112.614 108.800 0.035 0.000 2.284 38 G HA2 0.042 4.002 3.960 0.000 0.000 0.216 38 G HA3 0.042 4.002 3.960 0.000 0.000 0.216 38 G C 1.462 176.374 174.900 0.020 0.000 1.009 38 G CA 0.599 45.715 45.100 0.026 0.000 0.625 38 G HN 2.431 nan 8.290 nan 0.000 0.501 39 G N -0.190 108.623 108.800 0.022 0.000 2.192 39 G HA2 -0.091 3.869 3.960 0.000 0.000 0.193 39 G HA3 -0.091 3.869 3.960 0.000 0.000 0.193 39 G C 0.042 174.948 174.900 0.010 0.000 0.999 39 G CA 1.207 46.313 45.100 0.011 0.000 0.659 39 G HN 1.224 nan 8.290 nan 0.000 0.503 40 E N 0.313 120.528 120.200 0.024 0.000 2.374 40 E HA 0.619 4.969 4.350 0.000 0.000 0.260 40 E C 0.142 176.763 176.600 0.035 0.000 1.101 40 E CA -0.536 55.880 56.400 0.027 0.000 0.907 40 E CB 0.440 30.162 29.700 0.037 0.000 1.014 40 E HN 0.333 nan 8.360 nan 0.000 0.427 41 L N 3.506 124.737 121.223 0.014 0.000 2.330 41 L HA 0.522 4.862 4.340 0.000 0.000 0.271 41 L C -0.363 176.522 176.870 0.025 0.000 1.013 41 L CA -1.089 53.730 54.840 -0.034 0.000 0.816 41 L CB 0.971 42.972 42.059 -0.095 0.000 1.287 41 L HN 0.535 nan 8.230 nan 0.000 0.435 42 F N -1.545 118.349 119.950 -0.093 0.000 2.598 42 F HA 0.728 5.255 4.527 -0.000 0.000 0.327 42 F C 0.601 176.278 175.800 -0.206 0.000 1.057 42 F CA -0.520 57.398 58.000 -0.136 0.000 0.957 42 F CB 1.390 40.300 39.000 -0.151 0.000 1.278 42 F HN 0.462 nan 8.300 nan 0.000 0.484 43 T N -3.806 110.747 114.554 -0.001 0.000 2.969 43 T HA 0.171 4.521 4.350 0.000 0.000 0.258 43 T C -0.371 174.290 174.700 -0.065 0.000 0.962 43 T CA 0.147 62.178 62.100 -0.116 0.000 0.903 43 T CB -0.283 68.578 68.868 -0.012 0.000 1.177 43 T HN 0.588 nan 8.240 nan 0.000 0.511 44 D N 0.706 121.143 120.400 0.061 0.000 2.313 44 D HA 0.261 4.901 4.640 0.000 0.000 0.239 44 D C -0.457 175.916 176.300 0.122 0.000 1.142 44 D CA -0.757 53.301 54.000 0.097 0.000 0.847 44 D CB 0.606 41.450 40.800 0.074 0.000 1.082 44 D HN 0.258 nan 8.370 nan 0.000 0.480 45 Y N 1.378 121.841 120.300 0.271 0.000 2.468 45 Y HA 0.054 4.604 4.550 0.000 0.000 0.268 45 Y C 2.263 178.304 175.900 0.236 0.000 1.177 45 Y CA 0.022 58.313 58.100 0.318 0.000 1.265 45 Y CB 0.190 38.776 38.460 0.211 0.000 1.103 45 Y HN 0.415 nan 8.280 nan 0.000 0.522 46 S N -1.603 114.257 115.700 0.266 0.000 2.481 46 S HA -0.013 4.457 4.470 0.000 0.000 0.231 46 S C 0.304 175.001 174.600 0.163 0.000 0.996 46 S CA 0.735 59.047 58.200 0.188 0.000 0.942 46 S CB 0.187 63.458 63.200 0.120 0.000 0.768 46 S HN 0.342 nan 8.310 nan 0.000 0.520 47 D N -0.884 119.592 120.400 0.127 0.000 2.653 47 D HA 0.208 4.848 4.640 0.000 0.000 0.258 47 D C -1.453 174.709 176.300 -0.230 0.000 1.252 47 D CA -0.660 53.349 54.000 0.016 0.000 0.777 47 D CB 0.787 41.569 40.800 -0.029 0.000 1.339 47 D HN 0.103 nan 8.370 nan 0.000 0.422 48 H N 2.042 120.703 119.070 -0.682 0.000 3.001 48 H HA 0.101 4.657 4.556 -0.000 0.000 0.334 48 H C -1.466 173.462 175.328 -0.667 0.000 1.034 48 H CA -0.566 54.781 56.048 -1.168 0.000 1.420 48 H CB 1.416 30.606 29.762 -0.954 0.000 1.405 48 H HN 0.204 nan 8.280 nan 0.000 0.593 49 P HA -0.147 nan 4.420 nan 0.000 0.222 49 P C -0.075 177.137 177.300 -0.147 0.000 1.147 49 P CA 0.971 63.791 63.100 -0.467 0.000 0.790 49 P CB 0.253 31.590 31.700 -0.606 0.000 0.780 50 R N -1.055 119.510 120.500 0.107 0.000 3.525 50 R HA -0.128 4.212 4.340 0.000 0.000 0.276 50 R C -0.116 176.193 176.300 0.015 0.000 1.116 50 R CA 0.586 56.738 56.100 0.086 0.000 0.745 50 R CB -2.198 28.085 30.300 -0.027 0.000 1.185 50 R HN 0.396 nan 8.270 nan 0.000 0.454 51 K N 1.071 121.480 120.400 0.016 0.000 2.183 51 K HA 0.261 4.581 4.320 0.000 0.000 0.274 51 K C -0.273 176.342 176.600 0.025 0.000 1.009 51 K CA -0.831 55.460 56.287 0.006 0.000 0.888 51 K CB 0.996 33.495 32.500 -0.002 0.000 1.078 51 K HN -0.092 nan 8.250 nan 0.000 0.459 52 L N 5.125 126.356 121.223 0.014 0.000 2.261 52 L HA 0.225 4.565 4.340 0.000 0.000 0.289 52 L C -1.004 175.877 176.870 0.018 0.000 1.059 52 L CA -0.306 54.545 54.840 0.017 0.000 0.816 52 L CB 1.046 43.109 42.059 0.007 0.000 1.191 52 L HN 0.257 nan 8.230 nan 0.000 0.431 53 V N 4.157 124.087 119.914 0.026 0.000 2.427 53 V HA 0.430 4.550 4.120 0.000 0.000 0.286 53 V C 0.358 176.465 176.094 0.022 0.000 1.034 53 V CA -0.558 61.756 62.300 0.024 0.000 0.893 53 V CB 1.621 33.462 31.823 0.030 0.000 0.982 53 V HN 0.788 nan 8.190 nan 0.000 0.452 54 T N 6.531 121.095 114.554 0.017 0.000 2.733 54 T HA 0.406 4.756 4.350 0.000 0.000 0.294 54 T C 1.102 175.811 174.700 0.016 0.000 0.956 54 T CA -0.236 61.874 62.100 0.015 0.000 0.987 54 T CB 0.797 69.672 68.868 0.011 0.000 0.920 54 T HN 0.435 nan 8.240 nan 0.000 0.470 55 L N 2.701 123.934 121.223 0.018 0.000 2.307 55 L HA 0.221 4.561 4.340 0.000 0.000 0.211 55 L C 0.895 177.773 176.870 0.014 0.000 1.099 55 L CA 0.249 55.099 54.840 0.017 0.000 0.816 55 L CB -0.210 41.862 42.059 0.021 0.000 0.952 55 L HN 0.709 nan 8.230 nan 0.000 0.455 56 N N -4.036 114.672 118.700 0.013 0.000 3.348 56 N HA 0.168 4.908 4.740 0.000 0.000 0.233 56 N C -2.614 172.902 175.510 0.010 0.000 1.440 56 N CA -1.192 51.864 53.050 0.010 0.000 0.887 56 N CB 0.603 39.096 38.487 0.010 0.000 1.410 56 N HN -0.408 nan 8.380 nan 0.000 0.502 57 P HA -0.128 nan 4.420 nan 0.000 0.217 57 P C 0.264 177.568 177.300 0.008 0.000 1.148 57 P CA 1.668 64.772 63.100 0.007 0.000 0.828 57 P CB 0.156 31.859 31.700 0.005 0.000 0.783 58 K N -1.877 118.528 120.400 0.008 0.000 2.379 58 K HA 0.122 4.442 4.320 0.000 0.000 0.194 58 K C 0.239 176.847 176.600 0.012 0.000 1.031 58 K CA 0.034 56.326 56.287 0.009 0.000 1.037 58 K CB 0.160 32.664 32.500 0.008 0.000 0.824 58 K HN 0.056 nan 8.250 nan 0.000 0.516 59 L N 1.730 122.961 121.223 0.014 0.000 2.345 59 L HA 0.304 4.644 4.340 0.000 0.000 0.274 59 L C -1.384 175.498 176.870 0.020 0.000 0.999 59 L CA -0.324 54.527 54.840 0.018 0.000 0.849 59 L CB 0.965 43.036 42.059 0.020 0.000 1.220 59 L HN -0.165 nan 8.230 nan 0.000 0.422 60 K N 2.793 123.206 120.400 0.021 0.000 2.281 60 K HA 0.886 5.206 4.320 0.000 0.000 0.242 60 K C -1.051 175.567 176.600 0.030 0.000 0.971 60 K CA -0.889 55.411 56.287 0.022 0.000 0.834 60 K CB 2.210 34.720 32.500 0.017 0.000 1.181 60 K HN 0.507 nan 8.250 nan 0.000 0.435 61 S N -0.519 115.202 115.700 0.035 0.000 2.565 61 S HA 0.241 4.711 4.470 0.000 0.000 0.274 61 S C -0.645 173.990 174.600 0.057 0.000 1.144 61 S CA -0.568 57.660 58.200 0.047 0.000 0.849 61 S CB 1.268 64.501 63.200 0.056 0.000 1.103 61 S HN 0.702 nan 8.310 nan 0.000 0.455 62 T N 0.188 114.786 114.554 0.075 0.000 3.132 62 T HA 0.431 4.781 4.350 0.000 0.000 0.274 62 T C 0.961 175.785 174.700 0.206 0.000 1.011 62 T CA 0.249 62.417 62.100 0.114 0.000 0.899 62 T CB -0.181 68.724 68.868 0.063 0.000 1.089 62 T HN 1.048 nan 8.240 nan 0.000 0.543 63 G N 1.040 109.936 108.800 0.161 0.000 2.265 63 G HA2 0.479 4.439 3.960 0.000 0.000 0.240 63 G HA3 0.479 4.439 3.960 0.000 0.000 0.240 63 G C -0.134 174.860 174.900 0.156 0.000 1.270 63 G CA 0.064 45.278 45.100 0.190 0.000 0.901 63 G HN 0.895 nan 8.290 nan 0.000 0.507 64 A N 1.274 124.198 122.820 0.172 0.000 2.606 64 A HA 1.052 5.372 4.320 0.000 0.000 0.293 64 A C 0.356 178.139 177.584 0.332 0.000 1.082 64 A CA 0.443 52.545 52.037 0.109 0.000 0.685 64 A CB 1.250 20.021 19.000 -0.381 0.000 1.284 64 A HN 2.728 nan 8.150 nan 0.000 0.408 65 G N -0.054 109.000 108.800 0.422 0.000 2.757 65 G HA2 -0.076 3.884 3.960 0.000 0.000 0.638 65 G HA3 -0.076 3.884 3.960 0.000 0.000 0.638 65 G C 0.538 175.429 174.900 -0.014 0.000 1.344 65 G CA 0.410 45.682 45.100 0.287 0.000 0.855 65 G HN 1.203 nan 8.290 nan 0.000 0.537 66 R N -1.007 119.311 120.500 -0.303 0.000 2.159 66 R HA -0.049 4.291 4.340 0.000 0.000 0.237 66 R C 1.339 177.166 176.300 -0.789 0.000 1.131 66 R CA 2.194 57.838 56.100 -0.760 0.000 0.982 66 R CB -0.228 29.190 30.300 -1.470 0.000 0.868 66 R HN 0.601 nan 8.270 nan 0.000 0.453 67 Y N 0.103 120.424 120.300 0.035 0.000 2.636 67 Y HA 0.258 4.808 4.550 -0.000 0.000 0.260 67 Y C -0.142 175.817 175.900 0.097 0.000 1.177 67 Y CA -0.781 57.349 58.100 0.050 0.000 1.209 67 Y CB 0.390 38.885 38.460 0.057 0.000 1.166 67 Y HN -0.072 nan 8.280 nan 0.000 0.531 68 Q N 0.537 120.431 119.800 0.156 0.000 2.443 68 Q HA -0.215 4.125 4.340 0.000 0.000 0.337 68 Q C -0.547 175.597 176.000 0.240 0.000 1.401 68 Q CA 0.361 56.272 55.803 0.180 0.000 0.943 68 Q CB -1.382 27.432 28.738 0.128 0.000 1.177 68 Q HN 0.526 nan 8.270 nan 0.000 0.394 69 L N 0.386 121.807 121.223 0.331 0.000 2.360 69 L HA 0.235 4.575 4.340 0.000 0.000 0.276 69 L C 0.180 177.268 176.870 0.364 0.000 1.121 69 L CA 0.122 55.175 54.840 0.355 0.000 0.845 69 L CB 0.534 42.874 42.059 0.468 0.000 1.143 69 L HN 0.326 nan 8.230 nan 0.000 0.452 70 L N 4.472 125.831 121.223 0.226 0.000 2.439 70 L HA 0.140 4.480 4.340 0.000 0.000 0.269 70 L C 1.692 178.525 176.870 -0.062 0.000 1.179 70 L CA 0.243 55.156 54.840 0.122 0.000 0.828 70 L CB 0.965 43.071 42.059 0.078 0.000 1.106 70 L HN 0.953 nan 8.230 nan 0.000 0.467 71 S N 2.107 117.594 115.700 -0.356 0.000 2.383 71 S HA -0.192 4.278 4.470 0.000 0.000 0.229 71 S C 1.034 175.453 174.600 -0.300 0.000 1.030 71 S CA 0.639 58.414 58.200 -0.708 0.000 1.002 71 S CB -0.353 62.431 63.200 -0.692 0.000 0.829 71 S HN 0.760 nan 8.310 nan 0.000 0.467 76 A N 0.764 123.548 122.820 -0.060 0.000 1.851 76 A HA -0.189 4.131 4.320 0.000 0.000 0.216 76 A C 1.941 179.415 177.584 -0.184 0.000 1.195 76 A CA 1.617 53.551 52.037 -0.172 0.000 0.622 76 A CB -1.124 17.690 19.000 -0.310 0.000 0.831 76 A HN 0.279 nan 8.150 nan 0.000 0.444 77 Y N -0.441 119.886 120.300 0.045 0.000 2.293 77 Y HA -0.124 4.426 4.550 -0.000 0.000 0.291 77 Y C 2.548 178.489 175.900 0.067 0.000 1.137 77 Y CA 1.405 59.541 58.100 0.061 0.000 1.202 77 Y CB -0.338 38.172 38.460 0.085 0.000 0.990 77 Y HN 0.270 nan 8.280 nan 0.000 0.537 78 R N 1.244 121.870 120.500 0.210 0.000 2.094 78 R HA -0.234 4.106 4.340 0.000 0.000 0.239 78 R C 2.228 178.589 176.300 0.102 0.000 1.137 78 R CA 2.040 58.233 56.100 0.156 0.000 0.943 78 R CB -0.365 30.008 30.300 0.120 0.000 0.850 78 R HN 0.313 nan 8.270 nan 0.000 0.433 79 K N 0.419 120.855 120.400 0.060 0.000 2.002 79 K HA -0.227 4.093 4.320 0.000 0.000 0.209 79 K C 2.263 178.883 176.600 0.034 0.000 1.048 79 K CA 1.902 58.207 56.287 0.031 0.000 0.930 79 K CB -0.197 32.302 32.500 -0.001 0.000 0.714 79 K HN 0.278 nan 8.250 nan 0.000 0.438 80 Q N 0.362 120.180 119.800 0.029 0.000 2.096 80 Q HA -0.149 4.191 4.340 0.000 0.000 0.204 80 Q C 1.774 177.820 176.000 0.078 0.000 0.982 80 Q CA 1.470 57.296 55.803 0.038 0.000 0.850 80 Q CB 0.067 28.814 28.738 0.016 0.000 0.901 80 Q HN 0.380 nan 8.270 nan 0.000 0.422 81 L N -1.007 120.285 121.223 0.115 0.000 2.607 81 L HA 0.260 4.600 4.340 0.000 0.000 0.228 81 L C 0.995 177.912 176.870 0.079 0.000 1.123 81 L CA 0.281 55.185 54.840 0.106 0.000 0.890 81 L CB 0.314 42.454 42.059 0.135 0.000 1.103 81 L HN 0.446 nan 8.230 nan 0.000 0.468 82 G N 1.532 110.376 108.800 0.073 0.000 2.272 82 G HA2 -0.269 3.691 3.960 0.000 0.000 0.280 82 G HA3 -0.269 3.691 3.960 0.000 0.000 0.280 82 G C 0.003 174.942 174.900 0.066 0.000 1.067 82 G CA -0.144 44.991 45.100 0.059 0.000 0.902 82 G HN 0.227 nan 8.290 nan 0.000 0.500 83 L N -0.903 120.372 121.223 0.087 0.000 2.349 83 L HA 0.387 4.727 4.340 0.000 0.000 0.275 83 L C 1.532 178.458 176.870 0.093 0.000 1.115 83 L CA -0.410 54.489 54.840 0.097 0.000 0.820 83 L CB 1.054 43.194 42.059 0.134 0.000 1.135 83 L HN 0.132 nan 8.230 nan 0.000 0.445 84 K N 1.181 121.632 120.400 0.085 0.000 2.358 84 K HA 0.108 4.428 4.320 0.000 0.000 0.197 84 K C -0.752 175.910 176.600 0.103 0.000 1.025 84 K CA 0.059 56.394 56.287 0.079 0.000 1.104 84 K CB 0.245 32.780 32.500 0.058 0.000 0.855 84 K HN 0.760 nan 8.250 nan 0.000 0.531 85 D N -2.046 118.436 120.400 0.137 0.000 2.713 85 D HA 0.031 4.671 4.640 0.000 0.000 0.306 85 D C -0.939 175.536 176.300 0.291 0.000 1.299 85 D CA -0.785 53.329 54.000 0.190 0.000 0.823 85 D CB -0.008 40.886 40.800 0.158 0.000 1.353 85 D HN -0.174 nan 8.370 nan 0.000 0.447 86 F N 1.178 121.222 119.950 0.158 0.000 2.925 86 F HA 0.368 4.895 4.527 0.000 0.000 0.302 86 F C 0.324 176.299 175.800 0.291 0.000 1.189 86 F CA -0.741 57.380 58.000 0.203 0.000 1.346 86 F CB -0.317 38.783 39.000 0.167 0.000 0.954 86 F HN 0.453 nan 8.300 nan 0.000 0.506 87 S N -0.129 115.643 115.700 0.120 0.000 2.600 87 S HA 0.253 4.723 4.470 0.000 0.000 0.265 87 S C -1.584 172.856 174.600 -0.267 0.000 1.325 87 S CA -0.901 57.248 58.200 -0.085 0.000 1.002 87 S CB 1.014 64.140 63.200 -0.124 0.000 0.921 87 S HN 0.079 nan 8.310 nan 0.000 0.554 88 P HA -0.172 nan 4.420 nan 0.000 0.216 88 P C 1.478 178.523 177.300 -0.426 0.000 1.154 88 P CA 1.548 64.114 63.100 -0.889 0.000 0.865 88 P CB 0.025 30.879 31.700 -1.410 0.000 0.789 89 K N -0.555 119.678 120.400 -0.279 0.000 2.063 89 K HA -0.124 4.196 4.320 0.000 0.000 0.208 89 K C 2.050 178.625 176.600 -0.043 0.000 1.048 89 K CA 1.898 58.113 56.287 -0.119 0.000 0.928 89 K CB -0.457 31.988 32.500 -0.093 0.000 0.713 89 K HN -0.016 nan 8.250 nan 0.000 0.442 90 S N 1.004 116.678 115.700 -0.043 0.000 2.383 90 S HA -0.142 4.328 4.470 0.000 0.000 0.227 90 S C 1.867 176.493 174.600 0.043 0.000 1.026 90 S CA 1.223 59.438 58.200 0.025 0.000 0.981 90 S CB -0.166 63.077 63.200 0.071 0.000 0.818 90 S HN 0.407 nan 8.310 nan 0.000 0.472 91 Q N 0.696 120.486 119.800 -0.017 0.000 2.084 91 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 91 Q C 1.599 177.768 176.000 0.281 0.000 0.978 91 Q CA 1.353 57.210 55.803 0.089 0.000 0.844 91 Q CB -0.254 28.509 28.738 0.042 0.000 0.898 91 Q HN 0.414 nan 8.270 nan 0.000 0.426 92 D N 0.508 121.076 120.400 0.281 0.000 2.117 92 D HA -0.133 4.507 4.640 0.000 0.000 0.197 92 D C 1.792 178.117 176.300 0.041 0.000 0.987 92 D CA 1.352 55.476 54.000 0.208 0.000 0.829 92 D CB -0.270 40.633 40.800 0.172 0.000 0.961 92 D HN 0.259 nan 8.370 nan 0.000 0.460 93 A N 0.540 123.384 122.820 0.040 0.000 1.883 93 A HA -0.176 4.144 4.320 0.000 0.000 0.217 93 A C 2.539 180.102 177.584 -0.036 0.000 1.186 93 A CA 1.598 53.640 52.037 0.007 0.000 0.624 93 A CB -0.859 18.158 19.000 0.029 0.000 0.822 93 A HN 0.159 nan 8.150 nan 0.000 0.444 94 V N -0.209 119.690 119.914 -0.026 0.000 2.343 94 V HA -0.233 3.887 4.120 0.000 0.000 0.247 94 V C 3.058 179.012 176.094 -0.235 0.000 1.051 94 V CA 1.922 64.129 62.300 -0.155 0.000 1.036 94 V CB -1.307 30.495 31.823 -0.035 0.000 0.654 94 V HN 0.637 nan 8.190 nan 0.000 0.451 95 A N -0.108 122.628 122.820 -0.140 0.000 1.883 95 A HA -0.183 4.137 4.320 0.000 0.000 0.217 95 A C 2.220 179.686 177.584 -0.197 0.000 1.186 95 A CA 1.941 53.844 52.037 -0.224 0.000 0.624 95 A CB -0.607 18.069 19.000 -0.541 0.000 0.822 95 A HN 0.498 nan 8.150 nan 0.000 0.444 96 L N -1.110 120.017 121.223 -0.161 0.000 2.083 96 L HA -0.229 4.111 4.340 0.000 0.000 0.209 96 L C 2.855 179.661 176.870 -0.107 0.000 1.083 96 L CA 1.647 56.419 54.840 -0.113 0.000 0.752 96 L CB -0.441 41.574 42.059 -0.074 0.000 0.899 96 L HN 0.489 nan 8.230 nan 0.000 0.433 97 Q N 0.326 120.047 119.800 -0.132 0.000 2.084 97 Q HA -0.234 4.106 4.340 0.000 0.000 0.202 97 Q C 2.165 178.094 176.000 -0.119 0.000 0.978 97 Q CA 1.746 57.481 55.803 -0.113 0.000 0.844 97 Q CB -0.095 28.557 28.738 -0.144 0.000 0.898 97 Q HN 0.469 nan 8.270 nan 0.000 0.426 98 Q N -0.521 119.150 119.800 -0.215 0.000 2.119 98 Q HA -0.091 4.249 4.340 0.000 0.000 0.201 98 Q C 2.129 178.099 176.000 -0.049 0.000 0.972 98 Q CA 1.437 57.170 55.803 -0.116 0.000 0.847 98 Q CB -0.092 28.564 28.738 -0.136 0.000 0.903 98 Q HN 0.450 nan 8.270 nan 0.000 0.433 99 I N 0.882 121.407 120.570 -0.074 0.000 2.315 99 I HA -0.277 3.893 4.170 0.000 0.000 0.248 99 I C 2.531 178.598 176.117 -0.082 0.000 1.117 99 I CA 1.059 62.310 61.300 -0.082 0.000 1.404 99 I CB -0.239 37.686 38.000 -0.125 0.000 1.071 99 I HN 0.164 nan 8.210 nan 0.000 0.419 100 K N 1.428 121.787 120.400 -0.068 0.000 2.026 100 K HA -0.216 4.104 4.320 0.000 0.000 0.208 100 K C 1.825 178.412 176.600 -0.023 0.000 1.048 100 K CA 1.672 57.930 56.287 -0.048 0.000 0.929 100 K CB -0.045 32.436 32.500 -0.031 0.000 0.713 100 K HN 0.325 nan 8.250 nan 0.000 0.439 101 E N -0.158 120.043 120.200 0.002 0.000 2.338 101 E HA -0.106 4.244 4.350 0.000 0.000 0.197 101 E C 1.495 178.103 176.600 0.013 0.000 1.007 101 E CA 0.471 56.887 56.400 0.027 0.000 0.849 101 E CB 0.207 29.953 29.700 0.076 0.000 0.774 101 E HN 0.194 nan 8.360 nan 0.000 0.506 102 R N -0.436 120.060 120.500 -0.005 0.000 2.334 102 R HA 0.093 4.433 4.340 0.000 0.000 0.216 102 R C 1.007 177.288 176.300 -0.032 0.000 0.905 102 R CA 0.627 56.720 56.100 -0.012 0.000 1.064 102 R CB 0.640 30.934 30.300 -0.011 0.000 1.046 102 R HN 0.226 nan 8.270 nan 0.000 0.508 103 G N 0.919 109.697 108.800 -0.038 0.000 2.179 103 G HA2 -0.354 3.606 3.960 0.000 0.000 0.257 103 G HA3 -0.354 3.606 3.960 0.000 0.000 0.257 103 G C 0.809 175.664 174.900 -0.074 0.000 1.010 103 G CA 0.527 45.598 45.100 -0.048 0.000 0.736 103 G HN 0.463 nan 8.290 nan 0.000 0.513 104 A N -0.754 122.003 122.820 -0.105 0.000 2.195 104 A HA 0.579 4.899 4.320 0.000 0.000 0.210 104 A C 2.302 179.761 177.584 -0.208 0.000 1.165 104 A CA 1.142 53.081 52.037 -0.163 0.000 0.806 104 A CB -0.096 18.778 19.000 -0.210 0.000 0.847 104 A HN 0.576 nan 8.150 nan 0.000 0.482 105 L N -0.181 120.944 121.223 -0.163 0.000 2.012 105 L HA -0.145 4.195 4.340 0.000 0.000 0.210 105 L C -0.478 176.320 176.870 -0.119 0.000 1.073 105 L CA 1.706 56.456 54.840 -0.151 0.000 0.748 105 L CB -1.456 40.543 42.059 -0.100 0.000 0.891 105 L HN 0.222 nan 8.230 nan 0.000 0.431 106 P HA -0.167 nan 4.420 nan 0.000 0.217 106 P C 1.805 179.060 177.300 -0.075 0.000 1.150 106 P CA 1.499 64.559 63.100 -0.066 0.000 0.832 106 P CB 0.018 31.687 31.700 -0.052 0.000 0.787 107 M N -1.759 117.780 119.600 -0.101 0.000 2.117 107 M HA -0.135 4.345 4.480 0.000 0.000 0.262 107 M C 2.088 178.308 176.300 -0.133 0.000 1.065 107 M CA 1.819 57.054 55.300 -0.107 0.000 1.114 107 M CB -0.848 31.680 32.600 -0.120 0.000 1.361 107 M HN -0.101 nan 8.290 nan 0.000 0.408 108 I N 0.169 120.620 120.570 -0.199 0.000 2.202 108 I HA -0.287 3.883 4.170 0.000 0.000 0.242 108 I C 1.930 178.020 176.117 -0.045 0.000 1.091 108 I CA 1.157 62.336 61.300 -0.201 0.000 1.368 108 I CB -0.589 37.204 38.000 -0.345 0.000 1.058 108 I HN 0.244 nan 8.210 nan 0.000 0.410 109 D N 0.925 121.298 120.400 -0.045 0.000 2.123 109 D HA -0.210 4.430 4.640 0.000 0.000 0.196 109 D C 2.152 178.461 176.300 0.015 0.000 0.992 109 D CA 1.340 55.340 54.000 -0.000 0.000 0.833 109 D CB -0.291 40.499 40.800 -0.017 0.000 0.954 109 D HN 0.466 nan 8.370 nan 0.000 0.455 110 R N -0.254 120.242 120.500 -0.006 0.000 2.299 110 R HA 0.137 4.477 4.340 0.000 0.000 0.197 110 R C 1.252 177.562 176.300 0.016 0.000 0.971 110 R CA 1.062 57.164 56.100 0.003 0.000 1.030 110 R CB 0.067 30.360 30.300 -0.010 0.000 0.932 110 R HN 0.106 nan 8.270 nan 0.000 0.477 111 G N 0.815 109.625 108.800 0.017 0.000 2.159 111 G HA2 -0.184 3.776 3.960 0.000 0.000 0.227 111 G HA3 -0.184 3.776 3.960 0.000 0.000 0.227 111 G C -0.662 174.216 174.900 -0.035 0.000 0.986 111 G CA 0.089 45.205 45.100 0.027 0.000 0.651 111 G HN 0.411 nan 8.290 nan 0.000 0.523 112 D N 1.360 121.726 120.400 -0.056 0.000 2.713 112 D HA 0.303 4.943 4.640 0.000 0.000 0.229 112 D C 1.986 178.232 176.300 -0.091 0.000 1.136 112 D CA -0.545 53.422 54.000 -0.055 0.000 1.010 112 D CB 0.128 40.904 40.800 -0.040 0.000 1.084 112 D HN 0.182 nan 8.370 nan 0.000 0.495 113 I N 0.176 120.658 120.570 -0.145 0.000 2.286 113 I HA -0.189 3.981 4.170 0.000 0.000 0.248 113 I C 2.389 178.481 176.117 -0.043 0.000 1.115 113 I CA 0.861 62.048 61.300 -0.189 0.000 1.392 113 I CB -0.567 37.162 38.000 -0.451 0.000 1.065 113 I HN 0.217 nan 8.210 nan 0.000 0.418 114 R N 0.540 121.035 120.500 -0.008 0.000 2.091 114 R HA -0.232 4.108 4.340 0.000 0.000 0.238 114 R C 2.331 178.746 176.300 0.192 0.000 1.136 114 R CA 1.660 57.822 56.100 0.105 0.000 0.959 114 R CB 0.029 30.405 30.300 0.128 0.000 0.856 114 R HN 0.325 nan 8.270 nan 0.000 0.437 115 Q N -0.464 119.384 119.800 0.080 0.000 2.046 115 Q HA -0.030 4.310 4.340 0.000 0.000 0.200 115 Q C 1.985 177.999 176.000 0.023 0.000 0.975 115 Q CA 1.852 57.676 55.803 0.035 0.000 0.836 115 Q CB -0.280 28.450 28.738 -0.013 0.000 0.896 115 Q HN 0.392 nan 8.270 nan 0.000 0.428 116 A N 0.383 123.199 122.820 -0.006 0.000 1.908 116 A HA -0.194 4.126 4.320 0.000 0.000 0.218 116 A C 2.105 179.761 177.584 0.120 0.000 1.181 116 A CA 1.396 53.405 52.037 -0.047 0.000 0.627 116 A CB -0.792 18.074 19.000 -0.223 0.000 0.818 116 A HN 0.369 nan 8.150 nan 0.000 0.445 117 I N -0.398 120.299 120.570 0.212 0.000 2.179 117 I HA -0.265 3.905 4.170 0.000 0.000 0.242 117 I C 2.336 178.569 176.117 0.193 0.000 1.088 117 I CA 1.966 63.406 61.300 0.233 0.000 1.357 117 I CB -0.408 37.679 38.000 0.144 0.000 1.051 117 I HN 0.445 nan 8.210 nan 0.000 0.409 118 D N 0.694 121.212 120.400 0.198 0.000 2.117 118 D HA -0.200 4.440 4.640 0.000 0.000 0.197 118 D C 2.335 178.629 176.300 -0.010 0.000 0.987 118 D CA 1.303 55.336 54.000 0.055 0.000 0.829 118 D CB 0.083 40.807 40.800 -0.127 0.000 0.961 118 D HN -0.021 nan 8.370 nan 0.000 0.460 119 R N -0.288 120.212 120.500 0.001 0.000 2.120 119 R HA -0.023 4.317 4.340 0.000 0.000 0.234 119 R C 2.143 178.450 176.300 0.012 0.000 1.123 119 R CA 0.751 56.842 56.100 -0.014 0.000 0.975 119 R CB -1.058 29.224 30.300 -0.031 0.000 0.866 119 R HN 0.365 nan 8.270 nan 0.000 0.446 120 C N 0.670 120.005 119.300 0.058 0.000 2.626 120 C HA 0.071 4.531 4.460 0.000 0.000 0.266 120 C C 2.525 177.562 174.990 0.077 0.000 1.317 120 C CA 0.369 59.439 59.018 0.088 0.000 1.716 120 C CB -0.953 26.898 27.740 0.185 0.000 1.819 120 C HN 0.524 nan 8.230 nan 0.000 0.578 121 S N 2.690 118.419 115.700 0.048 0.000 2.442 121 S HA -0.220 4.250 4.470 0.000 0.000 0.236 121 S C 1.296 175.917 174.600 0.034 0.000 1.007 121 S CA 1.797 60.013 58.200 0.026 0.000 0.965 121 S CB -1.035 62.133 63.200 -0.052 0.000 0.773 121 S HN 0.894 nan 8.310 nan 0.000 0.504 122 N N 0.633 119.351 118.700 0.031 0.000 2.494 122 N HA 0.140 4.880 4.740 0.000 0.000 0.182 122 N C 0.540 176.090 175.510 0.067 0.000 1.076 122 N CA 0.207 53.285 53.050 0.047 0.000 0.908 122 N CB -0.329 38.179 38.487 0.035 0.000 0.967 122 N HN 0.469 nan 8.380 nan 0.000 0.449 126 S N 0.263 116.007 115.700 0.075 0.000 2.527 126 S HA 0.347 4.817 4.470 0.000 0.000 0.222 126 S C 0.644 175.276 174.600 0.053 0.000 0.985 126 S CA 0.040 58.274 58.200 0.058 0.000 0.921 126 S CB -0.480 62.739 63.200 0.032 0.000 0.772 126 S HN 0.424 nan 8.310 nan 0.000 0.529 127 L N 3.273 124.531 121.223 0.058 0.000 2.371 127 L HA 0.446 4.786 4.340 0.000 0.000 0.272 127 L C -2.212 174.708 176.870 0.084 0.000 1.124 127 L CA -2.096 52.771 54.840 0.046 0.000 0.816 127 L CB 0.648 42.735 42.059 0.047 0.000 1.129 127 L HN 0.116 nan 8.230 nan 0.000 0.448 128 P HA 0.221 nan 4.420 nan 0.000 0.286 128 P C -0.415 176.903 177.300 0.030 0.000 1.261 128 P CA -0.326 62.859 63.100 0.142 0.000 0.821 128 P CB 1.550 33.367 31.700 0.193 0.000 1.013 129 G N 0.744 109.137 108.800 -0.680 0.000 2.448 129 G HA2 0.395 4.355 3.960 0.000 0.000 0.285 129 G HA3 0.395 4.355 3.960 0.000 0.000 0.285 129 G C 1.079 175.660 174.900 -0.531 0.000 1.176 129 G CA -0.226 44.425 45.100 -0.749 0.000 0.852 129 G HN 0.484 nan 8.290 nan 0.000 0.530 130 A N 0.911 123.315 122.820 -0.694 0.000 2.019 130 A HA 0.098 4.418 4.320 0.000 0.000 0.219 130 A C 2.334 179.718 177.584 -0.333 0.000 1.164 130 A CA 1.956 53.446 52.037 -0.912 0.000 0.644 130 A CB -0.389 18.097 19.000 -0.857 0.000 0.805 130 A HN 1.026 nan 8.150 nan 0.000 0.449 131 G N -2.220 106.486 108.800 -0.157 0.000 2.920 131 G HA2 0.243 4.203 3.960 0.000 0.000 0.208 131 G HA3 0.243 4.203 3.960 0.000 0.000 0.208 131 G C 0.141 175.175 174.900 0.224 0.000 1.159 131 G CA -0.236 44.881 45.100 0.029 0.000 0.784 131 G HN 0.321 nan 8.290 nan 0.000 0.535 132 Y N 0.708 121.029 120.300 0.035 0.000 2.346 132 Y HA 0.351 4.901 4.550 0.000 0.000 0.330 132 Y C 1.819 177.781 175.900 0.103 0.000 1.178 132 Y CA -0.865 57.284 58.100 0.082 0.000 1.331 132 Y CB 1.070 39.606 38.460 0.127 0.000 1.253 132 Y HN 0.022 nan 8.280 nan 0.000 0.529 133 G N 2.132 111.054 108.800 0.202 0.000 2.556 133 G HA2 -0.231 3.729 3.960 0.000 0.000 0.220 133 G HA3 -0.231 3.729 3.960 0.000 0.000 0.220 133 G C 0.720 175.715 174.900 0.159 0.000 1.156 133 G CA 0.933 46.113 45.100 0.134 0.000 0.766 133 G HN 0.587 nan 8.290 nan 0.000 0.583 134 Q N -0.481 119.435 119.800 0.194 0.000 2.211 134 Q HA 0.269 4.609 4.340 0.000 0.000 0.301 134 Q C 0.897 177.024 176.000 0.211 0.000 0.884 134 Q CA -0.712 55.200 55.803 0.182 0.000 1.115 134 Q CB 0.148 28.973 28.738 0.145 0.000 1.217 134 Q HN 0.466 nan 8.270 nan 0.000 0.451 135 F N 2.874 122.894 119.950 0.118 0.000 2.027 135 F HA -0.280 4.247 4.527 -0.000 0.000 0.297 135 F C 1.935 177.767 175.800 0.054 0.000 1.129 135 F CA 2.024 60.069 58.000 0.075 0.000 1.195 135 F CB 0.363 39.387 39.000 0.040 0.000 0.960 135 F HN 0.112 nan 8.300 nan 0.000 0.485 136 E N -0.609 119.629 120.200 0.064 0.000 2.097 136 E HA -0.318 4.032 4.350 0.000 0.000 0.196 136 E C 2.137 178.688 176.600 -0.081 0.000 1.000 136 E CA 1.917 58.292 56.400 -0.042 0.000 0.804 136 E CB -0.955 28.807 29.700 0.103 0.000 0.740 136 E HN 0.647 nan 8.360 nan 0.000 0.454 137 H N 1.029 120.056 119.070 -0.071 0.000 2.357 137 H HA 0.006 4.562 4.556 0.000 0.000 0.301 137 H C 1.854 177.122 175.328 -0.100 0.000 1.082 137 H CA 1.879 57.889 56.048 -0.063 0.000 1.342 137 H CB 0.211 29.960 29.762 -0.021 0.000 1.389 137 H HN -0.006 nan 8.280 nan 0.000 0.511 138 K N -0.153 120.111 120.400 -0.228 0.000 2.097 138 K HA 0.011 4.331 4.320 0.000 0.000 0.205 138 K C 2.407 178.808 176.600 -0.331 0.000 1.050 138 K CA 0.917 57.045 56.287 -0.265 0.000 0.938 138 K CB -0.056 32.370 32.500 -0.124 0.000 0.718 138 K HN 0.316 nan 8.250 nan 0.000 0.442 139 A N 1.926 124.473 122.820 -0.455 0.000 1.940 139 A HA -0.230 4.090 4.320 0.000 0.000 0.219 139 A C 1.536 178.948 177.584 -0.285 0.000 1.176 139 A CA 1.985 53.745 52.037 -0.462 0.000 0.631 139 A CB -0.480 18.073 19.000 -0.744 0.000 0.814 139 A HN 0.171 nan 8.150 nan 0.000 0.446 140 D N 0.077 120.317 120.400 -0.265 0.000 2.123 140 D HA -0.135 4.505 4.640 0.000 0.000 0.196 140 D C 2.517 178.715 176.300 -0.171 0.000 0.992 140 D CA 1.876 55.765 54.000 -0.185 0.000 0.833 140 D CB -0.318 40.386 40.800 -0.160 0.000 0.954 140 D HN 0.596 nan 8.370 nan 0.000 0.455 141 S N -0.104 115.455 115.700 -0.235 0.000 2.402 141 S HA -0.067 4.403 4.470 0.000 0.000 0.229 141 S C 2.226 176.759 174.600 -0.112 0.000 1.021 141 S CA 0.473 58.573 58.200 -0.167 0.000 0.974 141 S CB -0.585 62.500 63.200 -0.190 0.000 0.800 141 S HN 0.227 nan 8.310 nan 0.000 0.484 142 L N 0.741 121.885 121.223 -0.131 0.000 2.056 142 L HA -0.005 4.335 4.340 0.000 0.000 0.207 142 L C 2.544 179.390 176.870 -0.039 0.000 1.078 142 L CA 0.815 55.595 54.840 -0.101 0.000 0.749 142 L CB -0.534 41.437 42.059 -0.147 0.000 0.901 142 L HN 0.283 nan 8.230 nan 0.000 0.433 143 I N 0.284 120.824 120.570 -0.050 0.000 2.286 143 I HA -0.254 3.916 4.170 0.000 0.000 0.248 143 I C 2.833 179.004 176.117 0.090 0.000 1.115 143 I CA 1.517 62.830 61.300 0.023 0.000 1.392 143 I CB -1.382 36.606 38.000 -0.021 0.000 1.065 143 I HN 0.193 nan 8.210 nan 0.000 0.418 144 A N 0.903 123.737 122.820 0.024 0.000 1.877 144 A HA -0.196 4.124 4.320 0.000 0.000 0.216 144 A C 2.307 179.910 177.584 0.032 0.000 1.186 144 A CA 1.448 53.498 52.037 0.022 0.000 0.620 144 A CB -0.375 18.618 19.000 -0.011 0.000 0.822 144 A HN 0.207 nan 8.150 nan 0.000 0.443 145 K N -1.043 119.372 120.400 0.024 0.000 2.057 145 K HA -0.109 4.211 4.320 0.000 0.000 0.207 145 K C 1.706 178.333 176.600 0.044 0.000 1.049 145 K CA 1.323 57.618 56.287 0.015 0.000 0.931 145 K CB -0.780 31.717 32.500 -0.006 0.000 0.714 145 K HN 0.565 nan 8.250 nan 0.000 0.440 146 F N 2.437 122.355 119.950 -0.053 0.000 2.134 146 F HA -0.197 4.330 4.527 0.000 0.000 0.299 146 F C 1.984 177.780 175.800 -0.007 0.000 1.097 146 F CA 1.648 59.631 58.000 -0.028 0.000 1.264 146 F CB 0.031 39.026 39.000 -0.009 0.000 1.001 146 F HN -0.077 nan 8.300 nan 0.000 0.479 147 K N 0.194 120.632 120.400 0.063 0.000 2.097 147 K HA -0.204 4.116 4.320 0.000 0.000 0.205 147 K C 1.953 178.495 176.600 -0.096 0.000 1.050 147 K CA 1.707 57.973 56.287 -0.034 0.000 0.938 147 K CB -0.391 32.146 32.500 0.061 0.000 0.718 147 K HN 0.576 nan 8.250 nan 0.000 0.442 148 E N 0.532 120.693 120.200 -0.064 0.000 2.347 148 E HA -0.066 4.284 4.350 0.000 0.000 0.196 148 E C 1.474 178.016 176.600 -0.096 0.000 1.008 148 E CA 0.781 57.142 56.400 -0.065 0.000 0.852 148 E CB 0.006 29.683 29.700 -0.038 0.000 0.783 148 E HN 0.182 nan 8.360 nan 0.000 0.505 149 A N 0.984 123.716 122.820 -0.147 0.000 2.238 149 A HA 0.364 4.684 4.320 0.000 0.000 0.208 149 A C 1.827 179.287 177.584 -0.206 0.000 1.177 149 A CA 0.583 52.522 52.037 -0.163 0.000 0.804 149 A CB -0.404 18.492 19.000 -0.174 0.000 0.823 149 A HN 0.536 nan 8.150 nan 0.000 0.482 150 G N -2.100 106.566 108.800 -0.223 0.000 2.176 150 G HA2 -0.021 3.939 3.960 0.000 0.000 0.232 150 G HA3 -0.021 3.939 3.960 0.000 0.000 0.232 150 G C 0.659 175.389 174.900 -0.283 0.000 0.986 150 G CA 0.105 45.086 45.100 -0.198 0.000 0.643 150 G HN 1.352 nan 8.290 nan 0.000 0.522 151 G N 0.099 108.552 108.800 -0.577 0.000 2.503 151 G HA2 0.640 4.600 3.960 0.000 0.000 0.257 151 G HA3 0.640 4.600 3.960 0.000 0.000 0.257 151 G C 0.322 175.098 174.900 -0.206 0.000 1.214 151 G CA 0.751 45.383 45.100 -0.779 0.000 0.839 151 G HN 1.280 nan 8.290 nan 0.000 0.559 152 T N -1.273 113.346 114.554 0.109 0.000 2.779 152 T HA 0.579 4.929 4.350 0.000 0.000 0.280 152 T C -0.146 174.735 174.700 0.303 0.000 0.987 152 T CA -0.737 61.464 62.100 0.169 0.000 0.966 152 T CB 1.633 70.554 68.868 0.087 0.000 0.933 152 T HN 0.309 nan 8.240 nan 0.000 0.442 153 V N 3.488 123.543 119.914 0.235 0.000 2.716 153 V HA 0.573 4.693 4.120 0.000 0.000 0.304 153 V C 0.781 176.926 176.094 0.085 0.000 1.053 153 V CA -1.120 61.274 62.300 0.157 0.000 0.984 153 V CB 1.565 33.464 31.823 0.127 0.000 1.021 153 V HN 1.003 nan 8.190 nan 0.000 0.467 154 R N 0.000 120.530 120.500 0.049 0.000 2.786 154 R HA 0.000 4.340 4.340 0.000 0.000 0.208 154 R CA 0.000 56.120 56.100 0.033 0.000 0.921 154 R CB 0.000 30.312 30.300 0.021 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535