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 3kuw_1_A DATA FIRST_RESID 5 DATA SEQUENCE MRVGERFTHD FVVPPHKTVR HLYPESPEFA EFPEVFASGF MVGLMEWACV DATA SEQUENCE RAMAPYLEPG EGSLGTAICV THTAATPPGL TVTVTAELRS VEGRRLSWRV DATA SEQUENCE SAHDGVDEIG SGTHERAVIH LEKFNAKVRQ KTP 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.301 176.300 0.001 0.000 1.140 5 M CA 0.000 55.325 55.300 0.041 0.000 0.988 5 M CB 0.000 32.629 32.600 0.049 0.000 1.302 6 R N 1.080 121.581 120.500 0.002 0.000 2.637 6 R HA 0.812 5.104 4.340 -0.081 0.000 0.291 6 R C -0.347 175.926 176.300 -0.044 0.000 0.963 6 R CA -0.493 55.594 56.100 -0.022 0.000 0.901 6 R CB 1.306 31.604 30.300 -0.004 0.000 1.160 6 R HN 0.298 nan 8.270 nan 0.000 0.457 7 V N 2.082 121.951 119.914 -0.075 0.000 2.742 7 V HA 0.237 4.308 4.120 -0.081 0.000 0.302 7 V C 1.947 178.016 176.094 -0.043 0.000 1.133 7 V CA 2.565 64.814 62.300 -0.086 0.000 1.284 7 V CB 0.529 32.301 31.823 -0.085 0.000 0.850 7 V HN 1.758 nan 8.190 nan 0.000 0.494 8 G N 2.975 111.754 108.800 -0.034 0.000 2.241 8 G HA2 -0.233 3.678 3.960 -0.081 0.000 0.244 8 G HA3 -0.233 3.678 3.960 -0.081 0.000 0.244 8 G C 0.350 175.265 174.900 0.025 0.000 0.998 8 G CA 0.282 45.380 45.100 -0.002 0.000 0.621 8 G HN 0.907 nan 8.290 nan 0.000 0.519 9 E N 0.944 121.163 120.200 0.032 0.000 2.392 9 E HA 0.418 4.719 4.350 -0.081 0.000 0.264 9 E C -0.022 176.649 176.600 0.120 0.000 1.024 9 E CA 0.009 56.450 56.400 0.068 0.000 0.903 9 E CB 0.402 30.144 29.700 0.069 0.000 0.963 9 E HN 0.271 nan 8.360 nan 0.000 0.432 10 R N 2.940 123.515 120.500 0.125 0.000 2.589 10 R HA 0.443 4.735 4.340 -0.081 0.000 0.293 10 R C -1.198 175.224 176.300 0.204 0.000 0.963 10 R CA -0.539 55.651 56.100 0.149 0.000 0.905 10 R CB 0.988 31.334 30.300 0.078 0.000 1.144 10 R HN 0.493 nan 8.270 nan 0.000 0.459 11 F N 0.867 120.860 119.950 0.072 0.000 2.540 11 F HA 0.581 5.059 4.527 -0.082 0.000 0.317 11 F C -0.860 174.948 175.800 0.013 0.000 1.104 11 F CA -0.238 57.785 58.000 0.038 0.000 0.913 11 F CB 2.163 41.184 39.000 0.035 0.000 1.170 11 F HN 0.387 nan 8.300 nan 0.000 0.450 12 T N 4.085 118.181 114.554 -0.764 0.000 2.841 12 T HA 0.319 4.620 4.350 -0.081 0.000 0.283 12 T C -1.871 172.479 174.700 -0.582 0.000 1.000 12 T CA -0.448 61.379 62.100 -0.455 0.000 0.977 12 T CB 1.075 69.768 68.868 -0.292 0.000 0.979 12 T HN 0.649 nan 8.240 nan 0.000 0.446 13 H N 1.723 120.591 119.070 -0.337 0.000 2.744 13 H HA 0.444 4.952 4.556 -0.081 0.000 0.339 13 H C -1.254 173.967 175.328 -0.179 0.000 1.004 13 H CA -0.615 55.273 56.048 -0.266 0.000 1.257 13 H CB 0.801 30.466 29.762 -0.162 0.000 1.552 13 H HN 0.448 nan 8.280 nan 0.000 0.522 14 D N 4.449 124.542 120.400 -0.511 0.000 2.198 14 D HA 0.284 4.876 4.640 -0.081 0.000 0.247 14 D C -0.996 175.135 176.300 -0.282 0.000 1.010 14 D CA -0.267 53.545 54.000 -0.312 0.000 0.880 14 D CB 2.199 42.874 40.800 -0.209 0.000 1.209 14 D HN 0.390 nan 8.370 nan 0.000 0.451 15 F N 1.095 120.858 119.950 -0.311 0.000 2.722 15 F HA 0.169 4.647 4.527 -0.081 0.000 0.336 15 F C -1.347 174.320 175.800 -0.221 0.000 1.216 15 F CA -0.727 57.123 58.000 -0.251 0.000 1.065 15 F CB 1.025 39.912 39.000 -0.188 0.000 1.325 15 F HN 0.042 nan 8.300 nan 0.000 0.524 16 V N 6.446 125.993 119.914 -0.612 0.000 2.479 16 V HA 0.122 4.193 4.120 -0.081 0.000 0.281 16 V C 0.106 175.680 176.094 -0.867 0.000 1.031 16 V CA -0.387 61.569 62.300 -0.573 0.000 1.038 16 V CB 0.792 32.366 31.823 -0.415 0.000 0.981 16 V HN 0.519 nan 8.190 nan 0.000 0.478 17 V N 9.651 129.222 119.914 -0.570 0.000 2.446 17 V HA 0.181 4.252 4.120 -0.081 0.000 0.276 17 V C -1.377 174.476 176.094 -0.402 0.000 1.030 17 V CA -0.835 61.167 62.300 -0.497 0.000 1.033 17 V CB 0.743 32.302 31.823 -0.439 0.000 0.993 17 V HN 0.786 nan 8.190 nan 0.000 0.477 18 P HA 0.384 nan 4.420 nan 0.000 0.284 18 P C -2.421 174.671 177.300 -0.347 0.000 1.287 18 P CA -2.088 60.781 63.100 -0.385 0.000 0.824 18 P CB 1.198 32.595 31.700 -0.504 0.000 1.180 19 P HA -0.121 nan 4.420 nan 0.000 0.220 19 P C 0.939 178.085 177.300 -0.257 0.000 1.148 19 P CA 1.708 64.739 63.100 -0.115 0.000 0.803 19 P CB -0.727 30.970 31.700 -0.005 0.000 0.782 20 H N -2.960 115.870 119.070 -0.400 0.000 2.538 20 H HA 0.292 4.799 4.556 -0.082 0.000 0.286 20 H C 0.768 175.777 175.328 -0.531 0.000 1.035 20 H CA 0.050 55.592 56.048 -0.845 0.000 1.169 20 H CB -0.227 29.204 29.762 -0.552 0.000 1.417 20 H HN -0.170 nan 8.280 nan 0.000 0.567 21 K N 1.347 121.444 120.400 -0.506 0.000 2.514 21 K HA 0.128 4.400 4.320 -0.081 0.000 0.207 21 K C 0.125 176.758 176.600 0.054 0.000 1.035 21 K CA 0.155 56.101 56.287 -0.568 0.000 1.113 21 K CB 0.492 32.772 32.500 -0.367 0.000 0.846 21 K HN 0.574 nan 8.250 nan 0.000 0.491 22 T N -3.417 111.285 114.554 0.247 0.000 2.902 22 T HA 0.245 4.546 4.350 -0.081 0.000 0.280 22 T C 1.729 176.679 174.700 0.417 0.000 0.992 22 T CA -0.742 61.578 62.100 0.367 0.000 1.015 22 T CB 1.494 70.560 68.868 0.330 0.000 1.044 22 T HN -0.196 nan 8.240 nan 0.000 0.520 23 V N 2.047 122.117 119.914 0.260 0.000 2.252 23 V HA -0.337 3.734 4.120 -0.081 0.000 0.255 23 V C 3.023 179.194 176.094 0.129 0.000 1.071 23 V CA 2.765 65.089 62.300 0.039 0.000 1.050 23 V CB -1.214 30.516 31.823 -0.155 0.000 0.654 23 V HN 1.010 nan 8.190 nan 0.000 0.448 24 R N -0.521 120.095 120.500 0.192 0.000 2.193 24 R HA -0.162 4.129 4.340 -0.081 0.000 0.229 24 R C 1.942 178.271 176.300 0.049 0.000 1.110 24 R CA 1.931 58.103 56.100 0.120 0.000 0.988 24 R CB -0.683 29.631 30.300 0.024 0.000 0.871 24 R HN 0.629 nan 8.270 nan 0.000 0.458 25 H N -0.044 119.187 119.070 0.267 0.000 2.544 25 H HA 0.058 4.567 4.556 -0.079 0.000 0.269 25 H C 1.871 177.389 175.328 0.316 0.000 0.970 25 H CA 0.503 56.721 56.048 0.284 0.000 1.219 25 H CB 0.352 30.288 29.762 0.291 0.000 1.421 25 H HN 0.143 nan 8.280 nan 0.000 0.555 26 L N 0.259 121.710 121.223 0.379 0.000 2.017 26 L HA -0.151 4.140 4.340 -0.081 0.000 0.208 26 L C 0.087 176.813 176.870 -0.239 0.000 1.073 26 L CA 1.724 56.516 54.840 -0.081 0.000 0.745 26 L CB -0.122 41.773 42.059 -0.274 0.000 0.894 26 L HN 0.052 nan 8.230 nan 0.000 0.432 27 Y N -0.836 119.579 120.300 0.190 0.000 2.748 27 Y HA 0.336 4.853 4.550 -0.055 0.000 0.359 27 Y C -1.777 174.207 175.900 0.140 0.000 1.030 27 Y CA -2.204 55.997 58.100 0.168 0.000 1.169 27 Y CB 0.385 38.961 38.460 0.194 0.000 1.127 27 Y HN 0.112 nan 8.280 nan 0.000 0.644 28 P HA -0.116 nan 4.420 nan 0.000 0.228 28 P C 0.511 177.876 177.300 0.107 0.000 1.151 28 P CA 1.230 64.398 63.100 0.113 0.000 0.770 28 P CB 0.412 32.155 31.700 0.072 0.000 0.786 29 E N -1.016 119.266 120.200 0.137 0.000 2.481 29 E HA 0.021 4.322 4.350 -0.081 0.000 0.195 29 E C 0.583 177.203 176.600 0.033 0.000 1.047 29 E CA 0.226 56.679 56.400 0.088 0.000 0.867 29 E CB -0.191 29.574 29.700 0.109 0.000 0.858 29 E HN 0.038 nan 8.360 nan 0.000 0.513 30 S N 0.912 116.629 115.700 0.028 0.000 2.423 30 S HA 0.222 4.643 4.470 -0.081 0.000 0.317 30 S C -1.978 172.589 174.600 -0.056 0.000 1.065 30 S CA -1.950 56.179 58.200 -0.118 0.000 1.111 30 S CB 0.730 63.711 63.200 -0.366 0.000 0.968 30 S HN -0.203 nan 8.310 nan 0.000 0.474 31 P HA -0.111 nan 4.420 nan 0.000 0.216 31 P C 0.832 178.140 177.300 0.014 0.000 1.150 31 P CA 1.176 64.272 63.100 -0.007 0.000 0.843 31 P CB 0.143 31.831 31.700 -0.020 0.000 0.787 32 E N -1.502 118.665 120.200 -0.054 0.000 2.153 32 E HA -0.140 4.162 4.350 -0.081 0.000 0.194 32 E C 1.361 178.081 176.600 0.200 0.000 0.988 32 E CA 1.042 57.442 56.400 0.001 0.000 0.811 32 E CB -0.924 28.707 29.700 -0.114 0.000 0.746 32 E HN 0.292 nan 8.360 nan 0.000 0.466 33 F N -0.019 119.949 119.950 0.030 0.000 2.789 33 F HA 0.386 4.890 4.527 -0.037 0.000 0.300 33 F C 1.984 177.858 175.800 0.124 0.000 1.132 33 F CA -0.303 57.729 58.000 0.054 0.000 1.404 33 F CB -0.804 38.208 39.000 0.021 0.000 1.114 33 F HN 0.031 nan 8.300 nan 0.000 0.584 34 A N -0.264 122.710 122.820 0.258 0.000 1.898 34 A HA -0.088 4.184 4.320 -0.081 0.000 0.216 34 A C 1.306 178.984 177.584 0.158 0.000 1.181 34 A CA 1.138 53.276 52.037 0.168 0.000 0.620 34 A CB -0.334 18.727 19.000 0.103 0.000 0.819 34 A HN 0.122 nan 8.150 nan 0.000 0.442 35 E N -0.655 119.647 120.200 0.169 0.000 2.427 35 E HA 0.347 4.648 4.350 -0.081 0.000 0.259 35 E C -1.497 175.223 176.600 0.200 0.000 1.267 35 E CA -0.177 56.305 56.400 0.136 0.000 1.425 35 E CB -0.187 29.567 29.700 0.089 0.000 1.482 35 E HN 0.426 nan 8.360 nan 0.000 0.460 36 F N 1.359 121.353 119.950 0.073 0.000 2.508 36 F HA 0.419 4.900 4.527 -0.076 0.000 0.325 36 F C -2.178 173.645 175.800 0.039 0.000 1.090 36 F CA -2.508 55.524 58.000 0.054 0.000 0.945 36 F CB 1.387 40.413 39.000 0.043 0.000 1.156 36 F HN -0.053 nan 8.300 nan 0.000 0.463 37 P HA -0.057 nan 4.420 nan 0.000 0.264 37 P C -0.870 176.441 177.300 0.019 0.000 1.173 37 P CA 0.376 63.262 63.100 -0.357 0.000 0.761 37 P CB 0.425 31.770 31.700 -0.591 0.000 0.794 38 E N 2.058 122.287 120.200 0.048 0.000 1.999 38 E HA 0.127 4.428 4.350 -0.081 0.000 0.296 38 E C -0.048 176.636 176.600 0.141 0.000 1.187 38 E CA 0.071 56.547 56.400 0.127 0.000 1.229 38 E CB -0.391 29.366 29.700 0.095 0.000 1.131 38 E HN 0.200 nan 8.360 nan 0.000 0.478 39 V N -1.150 118.890 119.914 0.210 0.000 2.914 39 V HA 0.460 4.531 4.120 -0.081 0.000 0.314 39 V C 0.009 176.295 176.094 0.320 0.000 1.084 39 V CA -1.368 61.070 62.300 0.230 0.000 0.963 39 V CB 1.597 33.543 31.823 0.205 0.000 1.025 39 V HN 0.159 nan 8.190 nan 0.000 0.432 40 F N 3.692 123.734 119.950 0.153 0.000 2.593 40 F HA 0.484 4.964 4.527 -0.077 0.000 0.393 40 F C 0.962 176.919 175.800 0.261 0.000 1.037 40 F CA 0.191 58.306 58.000 0.192 0.000 1.195 40 F CB -0.229 38.880 39.000 0.182 0.000 1.034 40 F HN 1.019 nan 8.300 nan 0.000 0.552 41 A N 5.017 127.914 122.820 0.128 0.000 2.462 41 A HA 0.260 4.531 4.320 -0.081 0.000 0.243 41 A C 1.301 178.783 177.584 -0.170 0.000 1.076 41 A CA 0.345 52.374 52.037 -0.013 0.000 0.773 41 A CB 0.060 19.071 19.000 0.019 0.000 1.010 41 A HN 0.918 nan 8.150 nan 0.000 0.493 42 S N 2.367 118.043 115.700 -0.040 0.000 2.387 42 S HA -0.157 4.264 4.470 -0.081 0.000 0.230 42 S C 2.082 176.555 174.600 -0.212 0.000 1.035 42 S CA 1.745 59.926 58.200 -0.032 0.000 1.014 42 S CB -0.361 62.908 63.200 0.115 0.000 0.836 42 S HN 1.061 nan 8.310 nan 0.000 0.466 43 G N 0.304 108.964 108.800 -0.234 0.000 2.432 43 G HA2 -0.133 3.778 3.960 -0.081 0.000 0.219 43 G HA3 -0.133 3.778 3.960 -0.081 0.000 0.219 43 G C 1.029 175.723 174.900 -0.344 0.000 1.135 43 G CA 0.450 45.379 45.100 -0.285 0.000 0.767 43 G HN 0.483 nan 8.290 nan 0.000 0.550 44 F N -0.002 119.743 119.950 -0.341 0.000 2.293 44 F HA 0.228 4.709 4.527 -0.076 0.000 0.297 44 F C 2.622 178.114 175.800 -0.514 0.000 1.089 44 F CA 0.863 58.633 58.000 -0.384 0.000 1.377 44 F CB -0.259 38.505 39.000 -0.394 0.000 1.051 44 F HN 0.086 nan 8.300 nan 0.000 0.511 45 M N -0.353 118.879 119.600 -0.613 0.000 2.086 45 M HA -0.195 4.236 4.480 -0.081 0.000 0.261 45 M C 2.074 178.277 176.300 -0.161 0.000 1.067 45 M CA 1.704 56.776 55.300 -0.380 0.000 1.116 45 M CB -0.316 32.005 32.600 -0.466 0.000 1.348 45 M HN -0.013 nan 8.290 nan 0.000 0.407 46 V N 0.740 120.535 119.914 -0.198 0.000 2.252 46 V HA -0.264 3.808 4.120 -0.081 0.000 0.249 46 V C 2.634 178.637 176.094 -0.153 0.000 1.056 46 V CA 2.286 64.484 62.300 -0.170 0.000 1.022 46 V CB -1.869 29.857 31.823 -0.161 0.000 0.641 46 V HN 0.765 nan 8.190 nan 0.000 0.445 47 G N -0.501 108.231 108.800 -0.113 0.000 2.469 47 G HA2 -0.296 3.616 3.960 -0.081 0.000 0.220 47 G HA3 -0.296 3.616 3.960 -0.081 0.000 0.220 47 G C 1.580 176.489 174.900 0.016 0.000 1.136 47 G CA 1.365 46.429 45.100 -0.060 0.000 0.759 47 G HN 0.468 nan 8.290 nan 0.000 0.562 48 L N -0.161 121.098 121.223 0.061 0.000 2.179 48 L HA 0.288 4.579 4.340 -0.081 0.000 0.208 48 L C 2.807 179.691 176.870 0.024 0.000 1.096 48 L CA 1.249 56.173 54.840 0.139 0.000 0.779 48 L CB -0.241 41.936 42.059 0.196 0.000 0.922 48 L HN 0.216 nan 8.230 nan 0.000 0.443 49 M N -0.818 118.759 119.600 -0.038 0.000 2.086 49 M HA -0.200 4.231 4.480 -0.081 0.000 0.261 49 M C 2.086 178.259 176.300 -0.212 0.000 1.067 49 M CA 1.884 57.119 55.300 -0.109 0.000 1.116 49 M CB -0.387 32.139 32.600 -0.124 0.000 1.348 49 M HN 0.261 nan 8.290 nan 0.000 0.407 50 E N -0.654 119.378 120.200 -0.280 0.000 2.077 50 E HA -0.251 4.050 4.350 -0.081 0.000 0.193 50 E C 1.727 178.246 176.600 -0.135 0.000 0.989 50 E CA 1.292 57.506 56.400 -0.311 0.000 0.800 50 E CB -0.301 29.219 29.700 -0.300 0.000 0.746 50 E HN 0.587 nan 8.360 nan 0.000 0.452 51 W N 1.874 122.990 121.300 -0.307 0.000 2.355 51 W HA -0.129 4.482 4.660 -0.080 0.000 0.309 51 W C 2.370 178.604 176.519 -0.474 0.000 1.206 51 W CA 1.647 58.787 57.345 -0.342 0.000 1.284 51 W CB -0.802 28.465 29.460 -0.322 0.000 1.145 51 W HN 0.020 nan 8.180 nan 0.000 0.502 52 A N -0.058 122.472 122.820 -0.484 0.000 1.892 52 A HA -0.283 3.989 4.320 -0.081 0.000 0.218 52 A C 2.166 179.471 177.584 -0.465 0.000 1.188 52 A CA 2.382 54.159 52.037 -0.432 0.000 0.631 52 A CB -1.498 17.408 19.000 -0.158 0.000 0.822 52 A HN 0.374 nan 8.150 nan 0.000 0.447 53 C N -1.492 117.465 119.300 -0.571 0.000 2.440 53 C HA -0.017 4.394 4.460 -0.081 0.000 0.278 53 C C 2.702 177.249 174.990 -0.739 0.000 1.295 53 C CA 0.781 59.161 59.018 -1.063 0.000 1.738 53 C CB -1.327 25.584 27.740 -1.381 0.000 1.987 53 C HN 0.457 nan 8.230 nan 0.000 0.492 54 V N 1.120 120.800 119.914 -0.390 0.000 2.295 54 V HA -0.237 3.834 4.120 -0.081 0.000 0.246 54 V C 2.655 178.624 176.094 -0.208 0.000 1.049 54 V CA 1.928 64.112 62.300 -0.193 0.000 1.024 54 V CB -0.592 31.204 31.823 -0.045 0.000 0.648 54 V HN 0.521 nan 8.190 nan 0.000 0.447 55 R N 0.062 120.389 120.500 -0.289 0.000 2.081 55 R HA -0.132 4.160 4.340 -0.081 0.000 0.235 55 R C 2.422 178.311 176.300 -0.686 0.000 1.131 55 R CA 1.463 57.328 56.100 -0.392 0.000 0.960 55 R CB -0.671 29.401 30.300 -0.379 0.000 0.856 55 R HN 0.534 nan 8.270 nan 0.000 0.436 56 A N 1.910 124.121 122.820 -1.015 0.000 1.940 56 A HA -0.182 4.089 4.320 -0.081 0.000 0.219 56 A C 2.134 179.625 177.584 -0.155 0.000 1.176 56 A CA 1.815 53.426 52.037 -0.710 0.000 0.631 56 A CB -0.474 18.261 19.000 -0.441 0.000 0.814 56 A HN 0.467 nan 8.150 nan 0.000 0.446 57 M N -2.542 117.024 119.600 -0.056 0.000 2.428 57 M HA 0.557 4.988 4.480 -0.081 0.000 0.239 57 M C 1.658 178.019 176.300 0.101 0.000 1.121 57 M CA 0.746 56.121 55.300 0.125 0.000 1.019 57 M CB 0.067 32.830 32.600 0.272 0.000 1.485 57 M HN 0.136 nan 8.290 nan 0.000 0.484 58 A N 2.142 124.968 122.820 0.010 0.000 1.908 58 A HA -0.033 4.239 4.320 -0.081 0.000 0.218 58 A C -0.160 177.465 177.584 0.070 0.000 1.181 58 A CA 1.481 53.537 52.037 0.032 0.000 0.627 58 A CB -1.942 17.058 19.000 0.000 0.000 0.818 58 A HN 0.459 nan 8.150 nan 0.000 0.445 59 P HA -0.171 nan 4.420 nan 0.000 0.218 59 P C 1.130 178.512 177.300 0.137 0.000 1.146 59 P CA 1.043 64.199 63.100 0.094 0.000 0.813 59 P CB -0.140 31.618 31.700 0.097 0.000 0.778 60 Y N -0.335 119.977 120.300 0.020 0.000 2.516 60 Y HA 0.066 4.567 4.550 -0.081 0.000 0.291 60 Y C 0.921 176.830 175.900 0.015 0.000 1.131 60 Y CA 0.237 58.349 58.100 0.019 0.000 1.281 60 Y CB -0.443 38.034 38.460 0.028 0.000 1.013 60 Y HN -0.187 nan 8.280 nan 0.000 0.554 61 L N 1.750 123.018 121.223 0.076 0.000 2.380 61 L HA 0.114 4.405 4.340 -0.081 0.000 0.273 61 L C 0.254 177.095 176.870 -0.047 0.000 1.138 61 L CA -0.272 54.571 54.840 0.006 0.000 0.832 61 L CB 0.465 42.545 42.059 0.034 0.000 1.124 61 L HN 0.027 nan 8.230 nan 0.000 0.454 62 E N 3.803 123.963 120.200 -0.067 0.000 2.283 62 E HA 0.338 4.640 4.350 -0.081 0.000 0.271 62 E C -2.210 174.375 176.600 -0.025 0.000 1.031 62 E CA -2.063 54.307 56.400 -0.050 0.000 0.868 62 E CB 0.642 30.309 29.700 -0.054 0.000 1.094 62 E HN 0.286 nan 8.360 nan 0.000 0.401 63 P HA 0.022 nan 4.420 nan 0.000 0.266 63 P C 0.692 177.976 177.300 -0.026 0.000 1.195 63 P CA 0.633 63.724 63.100 -0.016 0.000 0.768 63 P CB 0.451 32.147 31.700 -0.006 0.000 0.838 64 G N 1.509 110.272 108.800 -0.061 0.000 2.199 64 G HA2 -0.214 3.698 3.960 -0.081 0.000 0.254 64 G HA3 -0.214 3.698 3.960 -0.081 0.000 0.254 64 G C -0.013 174.754 174.900 -0.221 0.000 0.982 64 G CA -0.120 44.890 45.100 -0.149 0.000 0.632 64 G HN 0.587 nan 8.290 nan 0.000 0.529 65 E N -0.009 120.130 120.200 -0.102 0.000 2.222 65 E HA 0.602 4.904 4.350 -0.081 0.000 0.272 65 E C 0.706 177.272 176.600 -0.056 0.000 0.982 65 E CA -0.089 56.269 56.400 -0.069 0.000 0.842 65 E CB 1.646 31.338 29.700 -0.013 0.000 1.144 65 E HN 0.409 nan 8.360 nan 0.000 0.397 66 G N 0.299 109.066 108.800 -0.054 0.000 3.166 66 G HA2 0.582 4.494 3.960 -0.081 0.000 0.267 66 G HA3 0.582 4.494 3.960 -0.081 0.000 0.267 66 G C -1.079 173.792 174.900 -0.048 0.000 1.256 66 G CA -0.458 44.612 45.100 -0.050 0.000 0.859 66 G HN 0.504 nan 8.290 nan 0.000 0.590 67 S N -1.378 114.280 115.700 -0.069 0.000 2.556 67 S HA 0.764 5.186 4.470 -0.081 0.000 0.271 67 S C -1.337 173.192 174.600 -0.119 0.000 1.135 67 S CA -0.724 57.436 58.200 -0.068 0.000 0.858 67 S CB 1.703 64.906 63.200 0.006 0.000 1.114 67 S HN 0.600 nan 8.310 nan 0.000 0.468 68 L N 1.651 122.799 121.223 -0.126 0.000 2.362 68 L HA 0.710 5.001 4.340 -0.081 0.000 0.271 68 L C 0.818 177.668 176.870 -0.032 0.000 1.002 68 L CA -0.977 53.791 54.840 -0.119 0.000 0.818 68 L CB 1.936 43.874 42.059 -0.202 0.000 1.298 68 L HN 1.027 nan 8.230 nan 0.000 0.420 69 G N -0.144 108.683 108.800 0.046 0.000 2.365 69 G HA2 0.342 4.254 3.960 -0.081 0.000 0.249 69 G HA3 0.342 4.254 3.960 -0.081 0.000 0.249 69 G C 0.710 175.654 174.900 0.074 0.000 1.288 69 G CA 0.229 45.423 45.100 0.158 0.000 0.887 69 G HN 0.772 nan 8.290 nan 0.000 0.524 70 T N -1.479 113.086 114.554 0.017 0.000 2.975 70 T HA 0.605 4.906 4.350 -0.081 0.000 0.257 70 T C 0.599 175.323 174.700 0.039 0.000 1.003 70 T CA 0.614 62.725 62.100 0.018 0.000 0.932 70 T CB 0.538 69.400 68.868 -0.011 0.000 1.087 70 T HN 1.381 nan 8.240 nan 0.000 0.512 71 A N 0.540 123.402 122.820 0.070 0.000 2.566 71 A HA 0.765 5.036 4.320 -0.081 0.000 0.297 71 A C -2.036 175.677 177.584 0.214 0.000 1.059 71 A CA -0.803 51.294 52.037 0.100 0.000 0.691 71 A CB 1.465 20.499 19.000 0.057 0.000 1.282 71 A HN 0.385 nan 8.150 nan 0.000 0.401 72 I N 0.934 121.596 120.570 0.154 0.000 2.569 72 I HA 0.683 4.804 4.170 -0.081 0.000 0.290 72 I C -1.171 174.994 176.117 0.079 0.000 1.088 72 I CA -0.316 61.070 61.300 0.142 0.000 1.047 72 I CB 1.842 39.874 38.000 0.054 0.000 1.237 72 I HN 0.863 nan 8.210 nan 0.000 0.421 73 C N 8.903 128.249 119.300 0.076 0.000 2.801 73 C HA 0.832 5.243 4.460 -0.081 0.000 0.296 73 C C -0.962 174.057 174.990 0.049 0.000 1.054 73 C CA -0.197 58.853 59.018 0.055 0.000 1.442 73 C CB -0.669 27.104 27.740 0.055 0.000 1.860 73 C HN 0.697 nan 8.230 nan 0.000 0.459 74 V N 3.139 123.074 119.914 0.035 0.000 3.078 74 V HA 0.899 4.970 4.120 -0.081 0.000 0.311 74 V C -0.029 176.089 176.094 0.039 0.000 1.138 74 V CA -0.342 61.977 62.300 0.031 0.000 1.007 74 V CB 1.625 33.450 31.823 0.003 0.000 1.045 74 V HN 0.703 nan 8.190 nan 0.000 0.432 75 T N -0.801 113.783 114.554 0.050 0.000 2.934 75 T HA 0.612 4.913 4.350 -0.081 0.000 0.283 75 T C -0.533 174.237 174.700 0.117 0.000 1.005 75 T CA -0.280 61.866 62.100 0.076 0.000 1.041 75 T CB 1.154 70.065 68.868 0.071 0.000 1.042 75 T HN 1.128 nan 8.240 nan 0.000 0.505 76 H N 0.519 119.603 119.070 0.024 0.000 2.991 76 H HA 0.391 4.897 4.556 -0.082 0.000 0.304 76 H C 0.613 175.961 175.328 0.034 0.000 1.040 76 H CA -0.646 55.420 56.048 0.030 0.000 1.410 76 H CB 1.062 30.832 29.762 0.013 0.000 1.529 76 H HN 0.915 nan 8.280 nan 0.000 0.509 77 T N 1.222 115.914 114.554 0.229 0.000 3.023 77 T HA 0.539 4.840 4.350 -0.081 0.000 0.253 77 T C 0.458 175.202 174.700 0.074 0.000 1.038 77 T CA 0.231 62.396 62.100 0.109 0.000 0.962 77 T CB 0.639 69.561 68.868 0.089 0.000 1.018 77 T HN 0.438 nan 8.240 nan 0.000 0.521 78 A N 0.390 123.271 122.820 0.103 0.000 2.606 78 A HA 0.883 5.155 4.320 -0.081 0.000 0.293 78 A C -0.859 176.761 177.584 0.061 0.000 1.082 78 A CA -0.685 51.383 52.037 0.051 0.000 0.685 78 A CB 0.969 19.990 19.000 0.035 0.000 1.284 78 A HN 0.707 nan 8.150 nan 0.000 0.408 79 A N 0.165 123.003 122.820 0.030 0.000 2.295 79 A HA 0.823 5.094 4.320 -0.081 0.000 0.318 79 A C -0.097 177.544 177.584 0.096 0.000 1.134 79 A CA -0.319 51.752 52.037 0.058 0.000 0.827 79 A CB 0.622 19.639 19.000 0.028 0.000 1.136 79 A HN 1.003 nan 8.150 nan 0.000 0.493 80 T N 4.146 118.795 114.554 0.157 0.000 2.906 80 T HA 0.560 4.861 4.350 -0.081 0.000 0.302 80 T C -2.784 171.978 174.700 0.104 0.000 1.002 80 T CA -0.779 61.390 62.100 0.115 0.000 0.988 80 T CB 1.550 70.499 68.868 0.134 0.000 0.972 80 T HN 0.605 nan 8.240 nan 0.000 0.447 81 P HA 0.429 nan 4.420 nan 0.000 0.278 81 P C -2.871 174.417 177.300 -0.019 0.000 1.258 81 P CA -2.013 61.105 63.100 0.030 0.000 0.811 81 P CB -0.093 31.612 31.700 0.009 0.000 1.063 82 P HA 0.111 nan 4.420 nan 0.000 0.267 82 P C 1.017 178.258 177.300 -0.098 0.000 1.200 82 P CA 1.214 64.263 63.100 -0.085 0.000 0.772 82 P CB -0.150 31.510 31.700 -0.066 0.000 0.855 83 G N 0.613 109.327 108.800 -0.144 0.000 2.284 83 G HA2 -0.178 3.733 3.960 -0.081 0.000 0.216 83 G HA3 -0.178 3.733 3.960 -0.081 0.000 0.216 83 G C -0.091 174.728 174.900 -0.136 0.000 1.009 83 G CA -0.432 44.592 45.100 -0.127 0.000 0.625 83 G HN 0.451 nan 8.290 nan 0.000 0.501 84 L N 1.748 122.888 121.223 -0.138 0.000 2.439 84 L HA 0.551 4.842 4.340 -0.081 0.000 0.261 84 L C 0.437 177.204 176.870 -0.172 0.000 1.153 84 L CA -0.287 54.476 54.840 -0.128 0.000 0.808 84 L CB 1.293 43.293 42.059 -0.099 0.000 1.126 84 L HN 0.116 nan 8.230 nan 0.000 0.460 85 T N 1.637 116.110 114.554 -0.135 0.000 2.744 85 T HA 0.319 4.621 4.350 -0.081 0.000 0.291 85 T C -0.142 174.501 174.700 -0.095 0.000 0.957 85 T CA -0.387 61.628 62.100 -0.141 0.000 1.002 85 T CB 1.364 70.164 68.868 -0.114 0.000 0.919 85 T HN 0.171 nan 8.240 nan 0.000 0.468 86 V N 4.607 124.463 119.914 -0.097 0.000 2.385 86 V HA 0.295 4.367 4.120 -0.081 0.000 0.269 86 V C 0.579 176.679 176.094 0.010 0.000 1.043 86 V CA -0.413 61.869 62.300 -0.031 0.000 0.906 86 V CB 1.241 33.019 31.823 -0.075 0.000 0.995 86 V HN 0.924 nan 8.190 nan 0.000 0.467 87 T N 5.280 119.854 114.554 0.034 0.000 2.749 87 T HA 0.458 4.759 4.350 -0.081 0.000 0.287 87 T C -0.179 174.551 174.700 0.050 0.000 0.970 87 T CA -0.234 61.872 62.100 0.010 0.000 0.980 87 T CB 1.303 70.165 68.868 -0.010 0.000 0.924 87 T HN 0.335 nan 8.240 nan 0.000 0.456 88 V N 4.453 124.401 119.914 0.056 0.000 2.439 88 V HA 0.425 4.497 4.120 -0.081 0.000 0.282 88 V C 0.414 176.539 176.094 0.051 0.000 1.039 88 V CA -0.578 61.768 62.300 0.076 0.000 0.913 88 V CB 1.650 33.534 31.823 0.102 0.000 0.983 88 V HN 0.927 nan 8.190 nan 0.000 0.460 89 T N 4.444 119.030 114.554 0.054 0.000 2.770 89 T HA 0.680 4.982 4.350 -0.081 0.000 0.283 89 T C -0.072 174.689 174.700 0.101 0.000 0.988 89 T CA -0.304 61.831 62.100 0.057 0.000 0.957 89 T CB 1.453 70.345 68.868 0.040 0.000 0.930 89 T HN 0.867 nan 8.240 nan 0.000 0.443 90 A N 3.055 125.965 122.820 0.150 0.000 2.287 90 A HA 0.633 4.904 4.320 -0.081 0.000 0.317 90 A C -0.149 177.644 177.584 0.347 0.000 1.220 90 A CA -0.737 51.419 52.037 0.197 0.000 0.835 90 A CB 0.670 19.681 19.000 0.018 0.000 1.180 90 A HN 0.819 nan 8.150 nan 0.000 0.500 91 E N 3.194 123.607 120.200 0.354 0.000 2.129 91 E HA 0.395 4.697 4.350 -0.081 0.000 0.268 91 E C -1.213 175.515 176.600 0.214 0.000 0.900 91 E CA -0.727 55.824 56.400 0.251 0.000 0.755 91 E CB 0.946 30.730 29.700 0.140 0.000 1.117 91 E HN 0.649 nan 8.360 nan 0.000 0.410 92 L N 5.312 126.588 121.223 0.088 0.000 2.462 92 L HA 0.111 4.403 4.340 -0.081 0.000 0.272 92 L C 0.949 177.671 176.870 -0.246 0.000 1.166 92 L CA 0.475 55.123 54.840 -0.321 0.000 0.880 92 L CB 0.465 42.331 42.059 -0.322 0.000 1.142 92 L HN 0.625 nan 8.230 nan 0.000 0.473 93 R N 1.983 122.281 120.500 -0.337 0.000 2.167 93 R HA 0.271 4.562 4.340 -0.081 0.000 0.201 93 R C -0.172 175.994 176.300 -0.224 0.000 1.024 93 R CA 0.845 56.822 56.100 -0.205 0.000 1.053 93 R CB 0.205 30.423 30.300 -0.136 0.000 0.987 93 R HN 0.823 nan 8.270 nan 0.000 0.493 94 S N -0.892 114.612 115.700 -0.327 0.000 2.543 94 S HA 0.477 4.898 4.470 -0.081 0.000 0.274 94 S C -0.949 173.434 174.600 -0.362 0.000 1.149 94 S CA -0.894 57.145 58.200 -0.268 0.000 0.866 94 S CB 2.354 65.438 63.200 -0.193 0.000 1.111 94 S HN -0.150 nan 8.310 nan 0.000 0.457 95 V N 0.080 119.823 119.914 -0.284 0.000 2.488 95 V HA 0.900 4.971 4.120 -0.081 0.000 0.293 95 V C -0.201 175.794 176.094 -0.166 0.000 1.027 95 V CA -0.034 62.074 62.300 -0.321 0.000 0.862 95 V CB 0.801 32.401 31.823 -0.371 0.000 1.008 95 V HN 1.300 nan 8.190 nan 0.000 0.428 96 E N 2.503 122.632 120.200 -0.119 0.000 2.460 96 E HA 0.673 4.974 4.350 -0.081 0.000 0.249 96 E C 0.699 177.308 176.600 0.016 0.000 0.962 96 E CA 0.373 56.751 56.400 -0.037 0.000 0.787 96 E CB 1.156 30.829 29.700 -0.045 0.000 1.341 96 E HN 2.042 nan 8.360 nan 0.000 0.407 97 G N 1.023 109.877 108.800 0.090 0.000 2.574 97 G HA2 -0.214 3.698 3.960 -0.081 0.000 0.301 97 G HA3 -0.214 3.698 3.960 -0.081 0.000 0.301 97 G C 1.612 176.617 174.900 0.174 0.000 1.166 97 G CA 2.206 47.376 45.100 0.117 0.000 0.971 97 G HN 1.838 nan 8.290 nan 0.000 0.542 98 R N 0.565 121.126 120.500 0.101 0.000 2.299 98 R HA 0.688 4.979 4.340 -0.081 0.000 0.197 98 R C 1.693 178.031 176.300 0.064 0.000 0.971 98 R CA 2.434 58.600 56.100 0.110 0.000 1.030 98 R CB -0.884 29.454 30.300 0.063 0.000 0.932 98 R HN 1.973 nan 8.270 nan 0.000 0.477 99 R N 0.556 121.062 120.500 0.009 0.000 2.294 99 R HA 0.755 5.046 4.340 -0.081 0.000 0.319 99 R C -0.841 175.368 176.300 -0.151 0.000 0.984 99 R CA -0.491 55.576 56.100 -0.055 0.000 0.861 99 R CB 0.222 30.490 30.300 -0.053 0.000 1.104 99 R HN 0.294 nan 8.270 nan 0.000 0.451 100 L N 1.069 122.175 121.223 -0.195 0.000 2.370 100 L HA 0.806 5.098 4.340 -0.081 0.000 0.266 100 L C 0.312 176.934 176.870 -0.414 0.000 1.002 100 L CA -0.676 53.907 54.840 -0.428 0.000 0.818 100 L CB 2.609 44.330 42.059 -0.563 0.000 1.325 100 L HN 0.892 nan 8.230 nan 0.000 0.418 101 S N -0.099 115.244 115.700 -0.596 0.000 2.564 101 S HA 0.750 5.171 4.470 -0.081 0.000 0.274 101 S C -1.880 172.439 174.600 -0.469 0.000 1.124 101 S CA -0.774 57.232 58.200 -0.324 0.000 0.869 101 S CB 1.520 64.633 63.200 -0.145 0.000 1.105 101 S HN 0.498 nan 8.310 nan 0.000 0.472 102 W N 1.045 122.323 121.300 -0.035 0.000 2.844 102 W HA 0.492 5.103 4.660 -0.081 0.000 0.340 102 W C 0.023 176.557 176.519 0.026 0.000 1.093 102 W CA -0.828 56.518 57.345 0.003 0.000 1.212 102 W CB 2.386 31.866 29.460 0.034 0.000 1.422 102 W HN 0.882 nan 8.180 nan 0.000 0.515 103 R N 1.675 122.311 120.500 0.227 0.000 2.265 103 R HA 0.419 4.710 4.340 -0.081 0.000 0.314 103 R C -0.855 175.564 176.300 0.200 0.000 1.053 103 R CA -0.083 56.120 56.100 0.171 0.000 0.931 103 R CB 0.697 31.060 30.300 0.105 0.000 1.024 103 R HN 0.256 nan 8.270 nan 0.000 0.457 104 V N 2.060 122.070 119.914 0.160 0.000 2.547 104 V HA 0.838 4.909 4.120 -0.081 0.000 0.299 104 V C -0.439 175.706 176.094 0.085 0.000 1.040 104 V CA -0.492 61.877 62.300 0.116 0.000 0.913 104 V CB 1.509 33.380 31.823 0.081 0.000 0.992 104 V HN 0.941 nan 8.190 nan 0.000 0.449 105 S N 2.035 117.781 115.700 0.078 0.000 2.588 105 S HA 0.984 5.406 4.470 -0.081 0.000 0.275 105 S C -0.575 174.073 174.600 0.079 0.000 1.130 105 S CA -0.281 57.963 58.200 0.074 0.000 0.855 105 S CB 1.879 65.124 63.200 0.076 0.000 1.116 105 S HN 2.265 nan 8.310 nan 0.000 0.472 106 A N 1.355 124.232 122.820 0.095 0.000 2.486 106 A HA 0.824 5.096 4.320 -0.081 0.000 0.300 106 A C -1.285 176.399 177.584 0.166 0.000 1.048 106 A CA -0.513 51.592 52.037 0.114 0.000 0.696 106 A CB 1.420 20.478 19.000 0.095 0.000 1.278 106 A HN 0.991 nan 8.150 nan 0.000 0.405 107 H N 1.264 120.357 119.070 0.038 0.000 2.894 107 H HA 0.345 4.853 4.556 -0.081 0.000 0.367 107 H C -1.244 174.094 175.328 0.017 0.000 1.144 107 H CA -0.124 55.943 56.048 0.031 0.000 1.180 107 H CB 2.365 32.136 29.762 0.015 0.000 1.758 107 H HN 0.788 nan 8.280 nan 0.000 0.541 108 D N 1.802 122.118 120.400 -0.140 0.000 2.424 108 D HA 0.181 4.772 4.640 -0.081 0.000 0.220 108 D C 1.372 177.656 176.300 -0.027 0.000 1.150 108 D CA 0.424 54.389 54.000 -0.059 0.000 0.831 108 D CB 0.291 41.049 40.800 -0.070 0.000 0.981 108 D HN 0.929 nan 8.370 nan 0.000 0.500 109 G N -0.777 108.089 108.800 0.110 0.000 2.241 109 G HA2 -0.341 3.571 3.960 -0.081 0.000 0.244 109 G HA3 -0.341 3.571 3.960 -0.081 0.000 0.244 109 G C 0.877 175.830 174.900 0.089 0.000 0.998 109 G CA 0.395 45.583 45.100 0.146 0.000 0.621 109 G HN 0.366 nan 8.290 nan 0.000 0.519 110 V N -0.117 119.750 119.914 -0.079 0.000 2.948 110 V HA 0.316 4.387 4.120 -0.081 0.000 0.234 110 V C 0.613 176.606 176.094 -0.168 0.000 1.205 110 V CA 1.368 63.629 62.300 -0.065 0.000 1.234 110 V CB 0.336 32.127 31.823 -0.053 0.000 1.020 110 V HN 0.321 nan 8.190 nan 0.000 0.491 111 D N 0.458 120.644 120.400 -0.357 0.000 2.433 111 D HA 0.386 4.978 4.640 -0.081 0.000 0.236 111 D C -0.583 175.304 176.300 -0.689 0.000 1.026 111 D CA -0.408 53.388 54.000 -0.340 0.000 0.884 111 D CB 2.374 43.093 40.800 -0.134 0.000 1.384 111 D HN 0.267 nan 8.370 nan 0.000 0.477 112 E N 0.905 120.939 120.200 -0.278 0.000 2.480 112 E HA 0.018 4.319 4.350 -0.081 0.000 0.258 112 E C 0.762 177.360 176.600 -0.003 0.000 0.984 112 E CA 0.191 56.597 56.400 0.010 0.000 0.930 112 E CB 0.278 30.070 29.700 0.155 0.000 0.936 112 E HN 0.538 nan 8.360 nan 0.000 0.466 113 I N 1.535 122.132 120.570 0.044 0.000 4.070 113 I HA 0.544 4.666 4.170 -0.081 0.000 0.328 113 I C 0.760 176.969 176.117 0.154 0.000 1.298 113 I CA 0.075 61.444 61.300 0.116 0.000 1.173 113 I CB 0.467 38.561 38.000 0.156 0.000 1.051 113 I HN 0.501 nan 8.210 nan 0.000 0.409 114 G N 0.774 109.632 108.800 0.096 0.000 2.328 114 G HA2 0.441 4.353 3.960 -0.081 0.000 0.299 114 G HA3 0.441 4.353 3.960 -0.081 0.000 0.299 114 G C -1.269 173.665 174.900 0.057 0.000 1.435 114 G CA -0.020 45.124 45.100 0.073 0.000 0.865 114 G HN 0.540 nan 8.290 nan 0.000 0.601 115 S N -1.280 114.451 115.700 0.052 0.000 2.587 115 S HA 1.036 5.457 4.470 -0.081 0.000 0.269 115 S C 0.108 174.740 174.600 0.053 0.000 1.154 115 S CA 0.429 58.662 58.200 0.055 0.000 0.824 115 S CB 1.622 64.860 63.200 0.064 0.000 1.118 115 S HN 2.807 nan 8.310 nan 0.000 0.462 116 G N 0.464 109.302 108.800 0.063 0.000 2.512 116 G HA2 0.537 4.448 3.960 -0.081 0.000 0.181 116 G HA3 0.537 4.448 3.960 -0.081 0.000 0.181 116 G C -0.811 174.144 174.900 0.091 0.000 1.173 116 G CA 0.221 45.361 45.100 0.066 0.000 0.988 116 G HN 1.876 nan 8.290 nan 0.000 0.485 117 T N -2.432 112.184 114.554 0.104 0.000 2.906 117 T HA 0.766 5.068 4.350 -0.081 0.000 0.295 117 T C -1.049 173.775 174.700 0.207 0.000 1.061 117 T CA -0.503 61.683 62.100 0.142 0.000 1.000 117 T CB 2.297 71.224 68.868 0.097 0.000 1.103 117 T HN 0.986 nan 8.240 nan 0.000 0.486 118 H N 0.533 119.683 119.070 0.134 0.000 2.771 118 H HA 0.529 5.036 4.556 -0.081 0.000 0.361 118 H C -1.497 173.956 175.328 0.208 0.000 1.108 118 H CA -0.612 55.515 56.048 0.132 0.000 1.201 118 H CB 2.014 31.834 29.762 0.097 0.000 1.681 118 H HN 0.661 nan 8.280 nan 0.000 0.534 119 E N 2.972 123.019 120.200 -0.255 0.000 2.212 119 E HA 0.467 4.768 4.350 -0.081 0.000 0.268 119 E C -0.746 175.621 176.600 -0.388 0.000 0.902 119 E CA -0.696 55.573 56.400 -0.218 0.000 0.779 119 E CB 2.146 31.795 29.700 -0.084 0.000 1.172 119 E HN 0.468 nan 8.360 nan 0.000 0.409 120 R N 0.873 121.279 120.500 -0.157 0.000 2.771 120 R HA 0.866 5.157 4.340 -0.081 0.000 0.274 120 R C -1.326 174.959 176.300 -0.026 0.000 0.987 120 R CA -1.262 54.786 56.100 -0.087 0.000 0.908 120 R CB 2.200 32.521 30.300 0.035 0.000 1.213 120 R HN 0.495 nan 8.270 nan 0.000 0.468 121 A N 1.718 124.525 122.820 -0.022 0.000 2.355 121 A HA 0.543 4.815 4.320 -0.081 0.000 0.317 121 A C -0.419 177.166 177.584 0.001 0.000 1.094 121 A CA -0.675 51.358 52.037 -0.008 0.000 0.764 121 A CB 1.448 20.438 19.000 -0.018 0.000 1.230 121 A HN 0.384 nan 8.150 nan 0.000 0.448 122 V N 3.437 123.377 119.914 0.044 0.000 2.637 122 V HA 0.315 4.386 4.120 -0.081 0.000 0.296 122 V C 0.325 176.428 176.094 0.015 0.000 1.046 122 V CA 0.391 62.724 62.300 0.054 0.000 1.066 122 V CB 0.347 32.241 31.823 0.118 0.000 0.968 122 V HN 0.737 nan 8.190 nan 0.000 0.483 123 I N 1.109 121.669 120.570 -0.017 0.000 2.846 123 I HA 0.559 4.680 4.170 -0.081 0.000 0.307 123 I C -0.236 175.914 176.117 0.055 0.000 1.053 123 I CA -0.868 60.427 61.300 -0.009 0.000 1.050 123 I CB 2.060 39.961 38.000 -0.165 0.000 1.239 123 I HN 0.579 nan 8.210 nan 0.000 0.439 124 H N 4.874 123.965 119.070 0.035 0.000 2.652 124 H HA 0.348 4.855 4.556 -0.081 0.000 0.298 124 H C 0.332 175.716 175.328 0.094 0.000 1.076 124 H CA -0.187 55.891 56.048 0.050 0.000 1.360 124 H CB 1.787 31.578 29.762 0.049 0.000 1.421 124 H HN 0.799 nan 8.280 nan 0.000 0.464 125 L N 3.658 124.738 121.223 -0.237 0.000 2.079 125 L HA -0.211 4.080 4.340 -0.081 0.000 0.210 125 L C 1.722 178.616 176.870 0.040 0.000 1.081 125 L CA 1.420 56.225 54.840 -0.059 0.000 0.752 125 L CB 0.036 42.032 42.059 -0.105 0.000 0.896 125 L HN 0.590 nan 8.230 nan 0.000 0.433 126 E N -0.369 119.801 120.200 -0.051 0.000 2.086 126 E HA -0.154 4.147 4.350 -0.081 0.000 0.190 126 E C 1.971 178.697 176.600 0.210 0.000 0.975 126 E CA 0.627 57.086 56.400 0.099 0.000 0.813 126 E CB -0.089 29.673 29.700 0.103 0.000 0.768 126 E HN 0.232 nan 8.360 nan 0.000 0.457 127 K N 0.163 120.808 120.400 0.409 0.000 2.044 127 K HA -0.199 4.072 4.320 -0.081 0.000 0.210 127 K C 1.956 178.668 176.600 0.186 0.000 1.049 127 K CA 1.377 57.813 56.287 0.248 0.000 0.927 127 K CB -0.309 32.332 32.500 0.235 0.000 0.713 127 K HN 0.122 nan 8.250 nan 0.000 0.443 128 F N 2.145 122.153 119.950 0.097 0.000 2.102 128 F HA -0.200 4.277 4.527 -0.083 0.000 0.298 128 F C 1.757 177.577 175.800 0.033 0.000 1.105 128 F CA 1.641 59.673 58.000 0.053 0.000 1.239 128 F CB -0.383 38.641 39.000 0.040 0.000 0.991 128 F HN 0.150 nan 8.300 nan 0.000 0.474 129 N N 0.916 119.613 118.700 -0.004 0.000 2.104 129 N HA -0.174 4.517 4.740 -0.081 0.000 0.190 129 N C 2.061 177.486 175.510 -0.141 0.000 1.024 129 N CA 1.528 54.517 53.050 -0.101 0.000 0.853 129 N CB -0.933 37.567 38.487 0.020 0.000 1.008 129 N HN 0.431 nan 8.380 nan 0.000 0.424 130 A N 1.130 123.907 122.820 -0.072 0.000 1.940 130 A HA -0.177 4.094 4.320 -0.081 0.000 0.219 130 A C 2.242 179.760 177.584 -0.109 0.000 1.176 130 A CA 1.617 53.616 52.037 -0.062 0.000 0.631 130 A CB -0.472 18.517 19.000 -0.017 0.000 0.814 130 A HN 0.259 nan 8.150 nan 0.000 0.446 131 K N -0.492 119.811 120.400 -0.162 0.000 2.026 131 K HA -0.121 4.151 4.320 -0.081 0.000 0.208 131 K C 1.985 178.429 176.600 -0.259 0.000 1.048 131 K CA 1.635 57.804 56.287 -0.196 0.000 0.929 131 K CB -0.363 31.997 32.500 -0.235 0.000 0.713 131 K HN 0.388 nan 8.250 nan 0.000 0.439 132 V N 0.378 120.047 119.914 -0.408 0.000 2.358 132 V HA -0.212 3.860 4.120 -0.081 0.000 0.246 132 V C 1.886 177.879 176.094 -0.168 0.000 1.047 132 V CA 1.475 63.582 62.300 -0.322 0.000 1.035 132 V CB -0.422 31.164 31.823 -0.394 0.000 0.658 132 V HN 0.293 nan 8.190 nan 0.000 0.452 133 R N -0.018 120.400 120.500 -0.136 0.000 2.133 133 R HA -0.280 4.011 4.340 -0.081 0.000 0.247 133 R C 2.481 178.742 176.300 -0.065 0.000 1.151 133 R CA 2.265 58.318 56.100 -0.079 0.000 0.971 133 R CB -0.539 29.726 30.300 -0.059 0.000 0.866 133 R HN 0.772 nan 8.270 nan 0.000 0.447 134 Q N 1.773 121.529 119.800 -0.073 0.000 2.291 134 Q HA -0.155 4.136 4.340 -0.081 0.000 0.205 134 Q C 1.254 177.225 176.000 -0.049 0.000 0.970 134 Q CA 1.675 57.445 55.803 -0.055 0.000 0.876 134 Q CB 0.190 28.894 28.738 -0.057 0.000 0.935 134 Q HN 0.376 nan 8.270 nan 0.000 0.455 135 K N -1.341 119.023 120.400 -0.060 0.000 2.373 135 K HA 0.209 4.481 4.320 -0.081 0.000 0.202 135 K C -0.458 176.119 176.600 -0.038 0.000 1.025 135 K CA -0.122 56.138 56.287 -0.045 0.000 1.115 135 K CB 0.693 33.165 32.500 -0.047 0.000 0.858 135 K HN -0.143 nan 8.250 nan 0.000 0.525 136 T N 4.389 118.919 114.554 -0.041 0.000 2.794 136 T HA 0.213 4.515 4.350 -0.081 0.000 0.296 136 T C -1.715 172.972 174.700 -0.022 0.000 0.949 136 T CA -1.124 60.957 62.100 -0.031 0.000 1.101 136 T CB 0.966 69.814 68.868 -0.034 0.000 0.905 136 T HN 0.267 nan 8.240 nan 0.000 0.516 137 P HA 0.000 nan 4.420 nan 0.000 0.216 137 P CA 0.000 63.092 63.100 -0.013 0.000 0.800 137 P CB 0.000 31.694 31.700 -0.010 0.000 0.726