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 3kw1_1_E DATA FIRST_RESID 5 DATA SEQUENCE MRVGERFTHD FVVPPHKTVR HLYPESPEFA EFPEVFATGF 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 0.000 176.097 176.300 -0.339 0.000 1.140 5 M CA 0.000 54.825 55.300 -0.792 0.000 0.988 5 M CB 0.000 32.106 32.600 -0.823 0.000 1.302 6 R N 0.946 121.294 120.500 -0.255 0.000 2.338 6 R HA 0.761 5.262 4.340 0.269 0.000 0.317 6 R C -0.679 175.526 176.300 -0.158 0.000 0.968 6 R CA -0.616 55.399 56.100 -0.142 0.000 0.849 6 R CB 0.889 31.156 30.300 -0.054 0.000 1.128 6 R HN 0.525 nan 8.270 nan 0.000 0.448 7 V N 2.395 122.217 119.914 -0.153 0.000 2.617 7 V HA 0.365 4.646 4.120 0.269 0.000 0.304 7 V C 1.841 177.883 176.094 -0.086 0.000 1.040 7 V CA 2.292 64.503 62.300 -0.148 0.000 1.149 7 V CB 0.906 32.653 31.823 -0.128 0.000 0.914 7 V HN 1.572 nan 8.190 nan 0.000 0.487 8 G N 3.645 112.403 108.800 -0.071 0.000 2.195 8 G HA2 -0.241 3.880 3.960 0.269 0.000 0.246 8 G HA3 -0.241 3.880 3.960 0.269 0.000 0.246 8 G C 0.221 175.132 174.900 0.020 0.000 0.984 8 G CA 0.230 45.319 45.100 -0.017 0.000 0.633 8 G HN 0.779 nan 8.290 nan 0.000 0.525 9 E N 0.960 121.168 120.200 0.012 0.000 2.351 9 E HA 0.416 4.927 4.350 0.269 0.000 0.266 9 E C 0.559 177.257 176.600 0.164 0.000 1.031 9 E CA -0.156 56.288 56.400 0.073 0.000 0.911 9 E CB 0.231 29.951 29.700 0.032 0.000 0.986 9 E HN 0.440 nan 8.360 nan 0.000 0.446 10 R N 3.462 124.069 120.500 0.179 0.000 2.514 10 R HA 0.404 4.905 4.340 0.269 0.000 0.301 10 R C -1.133 175.337 176.300 0.283 0.000 0.962 10 R CA -0.700 55.531 56.100 0.218 0.000 0.882 10 R CB 1.167 31.548 30.300 0.135 0.000 1.143 10 R HN 0.400 nan 8.270 nan 0.000 0.452 11 F N 0.894 120.908 119.950 0.108 0.000 2.520 11 F HA 0.391 5.073 4.527 0.258 0.000 0.322 11 F C -0.492 175.321 175.800 0.021 0.000 1.103 11 F CA -0.480 57.549 58.000 0.048 0.000 0.926 11 F CB 2.259 41.264 39.000 0.008 0.000 1.154 11 F HN 0.283 nan 8.300 nan 0.000 0.453 12 T N 4.164 118.195 114.554 -0.872 0.000 2.797 12 T HA 0.367 4.878 4.350 0.269 0.000 0.279 12 T C -1.850 172.293 174.700 -0.928 0.000 0.991 12 T CA -0.240 61.474 62.100 -0.642 0.000 0.979 12 T CB 0.109 68.791 68.868 -0.309 0.000 0.943 12 T HN 0.705 nan 8.240 nan 0.000 0.444 13 H N 3.549 122.234 119.070 -0.642 0.000 2.609 13 H HA 0.499 5.203 4.556 0.246 0.000 0.344 13 H C -1.012 174.120 175.328 -0.328 0.000 1.040 13 H CA -0.867 54.882 56.048 -0.499 0.000 1.216 13 H CB 0.987 30.534 29.762 -0.359 0.000 1.529 13 H HN 0.580 nan 8.280 nan 0.000 0.519 14 D N 4.117 124.236 120.400 -0.467 0.000 2.198 14 D HA 0.272 5.074 4.640 0.269 0.000 0.247 14 D C -0.944 175.127 176.300 -0.383 0.000 1.010 14 D CA -0.323 53.451 54.000 -0.377 0.000 0.880 14 D CB 2.196 42.847 40.800 -0.248 0.000 1.209 14 D HN 0.340 nan 8.370 nan 0.000 0.451 15 F N 1.265 120.946 119.950 -0.449 0.000 2.787 15 F HA 0.175 4.940 4.527 0.398 0.000 0.340 15 F C -1.276 174.341 175.800 -0.305 0.000 1.232 15 F CA -0.766 57.006 58.000 -0.380 0.000 1.051 15 F CB 1.039 39.808 39.000 -0.384 0.000 1.330 15 F HN 0.032 nan 8.300 nan 0.000 0.522 16 V N 6.505 126.016 119.914 -0.672 0.000 2.450 16 V HA 0.096 4.377 4.120 0.269 0.000 0.281 16 V C 0.191 175.676 176.094 -1.014 0.000 1.019 16 V CA -0.350 61.560 62.300 -0.651 0.000 1.062 16 V CB 0.680 32.251 31.823 -0.421 0.000 0.979 16 V HN 0.508 nan 8.190 nan 0.000 0.477 17 V N 9.598 129.064 119.914 -0.746 0.000 2.485 17 V HA 0.144 4.425 4.120 0.269 0.000 0.287 17 V C -1.697 174.104 176.094 -0.489 0.000 1.022 17 V CA -0.956 60.941 62.300 -0.672 0.000 1.067 17 V CB 0.620 32.106 31.823 -0.561 0.000 0.967 17 V HN 0.781 nan 8.190 nan 0.000 0.479 18 P HA 0.320 nan 4.420 nan 0.000 0.278 18 P C -2.079 175.019 177.300 -0.337 0.000 1.258 18 P CA -2.097 60.766 63.100 -0.395 0.000 0.811 18 P CB 0.443 31.808 31.700 -0.558 0.000 1.063 19 P HA -0.156 nan 4.420 nan 0.000 0.219 19 P C 0.746 177.873 177.300 -0.288 0.000 1.146 19 P CA 1.793 64.817 63.100 -0.126 0.000 0.808 19 P CB -0.645 31.044 31.700 -0.018 0.000 0.779 20 H N -2.226 116.583 119.070 -0.436 0.000 2.592 20 H HA 0.292 5.010 4.556 0.269 0.000 0.291 20 H C 0.629 175.591 175.328 -0.610 0.000 1.052 20 H CA -0.232 55.293 56.048 -0.872 0.000 1.175 20 H CB -0.246 29.221 29.762 -0.492 0.000 1.378 20 H HN -0.134 nan 8.280 nan 0.000 0.576 21 K N 1.625 121.691 120.400 -0.557 0.000 2.861 21 K HA 0.131 4.613 4.320 0.269 0.000 0.210 21 K C -0.028 176.676 176.600 0.175 0.000 1.112 21 K CA 0.058 56.023 56.287 -0.537 0.000 1.076 21 K CB 0.643 32.896 32.500 -0.412 0.000 0.853 21 K HN 0.566 nan 8.250 nan 0.000 0.463 22 T N -3.772 110.986 114.554 0.341 0.000 2.948 22 T HA 0.260 4.772 4.350 0.269 0.000 0.285 22 T C 1.744 176.680 174.700 0.393 0.000 1.019 22 T CA -0.785 61.555 62.100 0.400 0.000 1.013 22 T CB 1.434 70.517 68.868 0.360 0.000 1.117 22 T HN -0.167 nan 8.240 nan 0.000 0.533 23 V N 1.614 121.627 119.914 0.165 0.000 2.252 23 V HA -0.343 3.938 4.120 0.269 0.000 0.255 23 V C 2.907 178.903 176.094 -0.164 0.000 1.071 23 V CA 2.582 64.800 62.300 -0.136 0.000 1.050 23 V CB -1.503 30.207 31.823 -0.187 0.000 0.654 23 V HN 0.990 nan 8.190 nan 0.000 0.448 24 R N -0.274 120.222 120.500 -0.006 0.000 2.237 24 R HA -0.110 4.391 4.340 0.269 0.000 0.219 24 R C 1.965 178.218 176.300 -0.078 0.000 1.080 24 R CA 1.728 57.800 56.100 -0.046 0.000 0.995 24 R CB -0.706 29.555 30.300 -0.065 0.000 0.875 24 R HN 0.645 nan 8.270 nan 0.000 0.462 25 H N 0.041 119.211 119.070 0.167 0.000 2.547 25 H HA 0.066 4.782 4.556 0.268 0.000 0.272 25 H C 1.886 177.355 175.328 0.236 0.000 0.971 25 H CA 0.375 56.562 56.048 0.230 0.000 1.245 25 H CB 0.311 30.248 29.762 0.292 0.000 1.440 25 H HN 0.107 nan 8.280 nan 0.000 0.540 26 L N 0.429 121.768 121.223 0.193 0.000 2.012 26 L HA -0.161 4.340 4.340 0.269 0.000 0.210 26 L C 0.056 176.737 176.870 -0.316 0.000 1.073 26 L CA 1.767 56.432 54.840 -0.292 0.000 0.748 26 L CB -0.231 41.506 42.059 -0.536 0.000 0.891 26 L HN 0.073 nan 8.230 nan 0.000 0.431 27 Y N -1.087 119.204 120.300 -0.015 0.000 2.749 27 Y HA 0.321 5.041 4.550 0.282 0.000 0.343 27 Y C -1.765 174.183 175.900 0.079 0.000 1.015 27 Y CA -1.962 56.179 58.100 0.068 0.000 1.270 27 Y CB 0.692 39.255 38.460 0.170 0.000 1.097 27 Y HN 0.076 nan 8.280 nan 0.000 0.571 28 P HA -0.169 nan 4.420 nan 0.000 0.222 28 P C 1.097 178.454 177.300 0.095 0.000 1.147 28 P CA 1.217 64.364 63.100 0.078 0.000 0.790 28 P CB 0.382 32.115 31.700 0.056 0.000 0.780 29 E N -0.602 119.677 120.200 0.133 0.000 2.512 29 E HA -0.001 4.510 4.350 0.269 0.000 0.195 29 E C 0.095 176.750 176.600 0.092 0.000 1.083 29 E CA 0.277 56.742 56.400 0.110 0.000 0.873 29 E CB -0.381 29.389 29.700 0.117 0.000 0.897 29 E HN 0.029 nan 8.360 nan 0.000 0.514 30 S N 1.849 117.619 115.700 0.117 0.000 2.423 30 S HA 0.309 4.941 4.470 0.269 0.000 0.317 30 S C -1.870 172.729 174.600 -0.002 0.000 1.065 30 S CA -1.729 56.480 58.200 0.015 0.000 1.111 30 S CB 1.445 64.655 63.200 0.017 0.000 0.968 30 S HN -0.187 nan 8.310 nan 0.000 0.474 31 P HA -0.089 nan 4.420 nan 0.000 0.216 31 P C 0.780 178.063 177.300 -0.028 0.000 1.150 31 P CA 1.123 64.212 63.100 -0.017 0.000 0.837 31 P CB 0.176 31.858 31.700 -0.029 0.000 0.786 32 E N -2.076 118.045 120.200 -0.132 0.000 2.268 32 E HA -0.092 4.419 4.350 0.269 0.000 0.195 32 E C 1.262 177.786 176.600 -0.126 0.000 0.995 32 E CA 0.880 57.177 56.400 -0.171 0.000 0.836 32 E CB -0.553 28.957 29.700 -0.317 0.000 0.763 32 E HN 0.266 nan 8.360 nan 0.000 0.491 33 F N -0.432 119.433 119.950 -0.142 0.000 2.746 33 F HA 0.348 5.045 4.527 0.282 0.000 0.297 33 F C 1.972 177.748 175.800 -0.041 0.000 1.113 33 F CA -0.139 57.666 58.000 -0.325 0.000 1.367 33 F CB -0.469 38.311 39.000 -0.366 0.000 1.111 33 F HN -0.026 nan 8.300 nan 0.000 0.590 34 A N -0.033 122.901 122.820 0.190 0.000 2.131 34 A HA -0.161 4.320 4.320 0.269 0.000 0.220 34 A C 1.601 179.280 177.584 0.159 0.000 1.158 34 A CA 1.650 53.767 52.037 0.133 0.000 0.665 34 A CB -0.538 18.511 19.000 0.081 0.000 0.795 34 A HN 0.445 nan 8.150 nan 0.000 0.460 35 E N -1.681 118.666 120.200 0.246 0.000 2.693 35 E HA 0.198 4.709 4.350 0.269 0.000 0.214 35 E C -0.940 175.834 176.600 0.290 0.000 0.990 35 E CA -0.640 55.889 56.400 0.215 0.000 1.047 35 E CB 0.185 29.971 29.700 0.144 0.000 1.039 35 E HN 0.457 nan 8.360 nan 0.000 0.475 36 F N 2.677 122.688 119.950 0.103 0.000 2.545 36 F HA 0.102 4.792 4.527 0.272 0.000 0.348 36 F C -1.507 174.332 175.800 0.066 0.000 1.163 36 F CA -1.934 56.121 58.000 0.091 0.000 1.331 36 F CB -0.264 38.797 39.000 0.101 0.000 1.138 36 F HN -0.107 nan 8.300 nan 0.000 0.602 37 P HA -0.097 nan 4.420 nan 0.000 0.264 37 P C -0.516 176.876 177.300 0.154 0.000 1.173 37 P CA 0.387 63.542 63.100 0.093 0.000 0.761 37 P CB 0.339 32.059 31.700 0.034 0.000 0.794 38 E N 2.029 122.307 120.200 0.129 0.000 2.148 38 E HA 0.134 4.645 4.350 0.269 0.000 0.308 38 E C 0.028 176.713 176.600 0.141 0.000 1.278 38 E CA -0.003 56.487 56.400 0.151 0.000 1.368 38 E CB -0.252 29.525 29.700 0.128 0.000 1.229 38 E HN 0.217 nan 8.360 nan 0.000 0.494 39 V N -1.523 118.491 119.914 0.166 0.000 2.864 39 V HA 0.448 4.729 4.120 0.269 0.000 0.314 39 V C 0.077 176.337 176.094 0.277 0.000 1.073 39 V CA -1.354 61.054 62.300 0.180 0.000 0.956 39 V CB 1.481 33.381 31.823 0.128 0.000 1.023 39 V HN 0.138 nan 8.190 nan 0.000 0.435 40 F N 3.291 123.317 119.950 0.127 0.000 2.580 40 F HA 0.435 5.096 4.527 0.223 0.000 0.398 40 F C 0.918 176.879 175.800 0.269 0.000 1.023 40 F CA 0.255 58.368 58.000 0.188 0.000 1.188 40 F CB -0.264 38.847 39.000 0.185 0.000 1.005 40 F HN 0.995 nan 8.300 nan 0.000 0.546 41 A N 5.279 128.143 122.820 0.073 0.000 2.388 41 A HA 0.286 4.767 4.320 0.269 0.000 0.257 41 A C 1.372 178.861 177.584 -0.158 0.000 1.095 41 A CA 0.190 52.219 52.037 -0.013 0.000 0.791 41 A CB 0.129 19.127 19.000 -0.004 0.000 1.029 41 A HN 0.918 nan 8.150 nan 0.000 0.489 42 T N 2.771 117.340 114.554 0.026 0.000 2.620 42 T HA -0.227 4.284 4.350 0.269 0.000 0.267 42 T C 2.054 176.657 174.700 -0.161 0.000 1.044 42 T CA 2.500 64.623 62.100 0.039 0.000 1.161 42 T CB -0.550 68.404 68.868 0.144 0.000 0.862 42 T HN 0.961 nan 8.240 nan 0.000 0.438 43 G N 0.096 108.765 108.800 -0.217 0.000 2.422 43 G HA2 -0.137 3.984 3.960 0.269 0.000 0.218 43 G HA3 -0.137 3.984 3.960 0.269 0.000 0.218 43 G C 1.210 175.927 174.900 -0.306 0.000 1.146 43 G CA 0.402 45.338 45.100 -0.273 0.000 0.769 43 G HN 0.453 nan 8.290 nan 0.000 0.547 44 F N -0.059 119.712 119.950 -0.298 0.000 2.367 44 F HA 0.253 4.706 4.527 -0.123 0.000 0.298 44 F C 2.596 178.138 175.800 -0.430 0.000 1.094 44 F CA 0.813 58.622 58.000 -0.318 0.000 1.409 44 F CB -0.200 38.634 39.000 -0.277 0.000 1.064 44 F HN 0.104 nan 8.300 nan 0.000 0.528 45 M N -0.627 118.663 119.600 -0.517 0.000 2.200 45 M HA -0.124 4.517 4.480 0.269 0.000 0.265 45 M C 1.910 178.132 176.300 -0.130 0.000 1.066 45 M CA 1.329 56.434 55.300 -0.326 0.000 1.127 45 M CB -0.198 32.142 32.600 -0.435 0.000 1.379 45 M HN -0.023 nan 8.290 nan 0.000 0.420 46 V N 0.752 120.568 119.914 -0.164 0.000 2.332 46 V HA -0.229 4.052 4.120 0.269 0.000 0.248 46 V C 2.567 178.589 176.094 -0.120 0.000 1.055 46 V CA 2.223 64.439 62.300 -0.140 0.000 1.038 46 V CB -1.507 30.241 31.823 -0.126 0.000 0.651 46 V HN 0.746 nan 8.190 nan 0.000 0.450 47 G N -0.988 107.774 108.800 -0.063 0.000 2.484 47 G HA2 -0.161 3.961 3.960 0.269 0.000 0.218 47 G HA3 -0.161 3.961 3.960 0.269 0.000 0.218 47 G C 1.492 176.434 174.900 0.070 0.000 1.130 47 G CA 0.653 45.740 45.100 -0.022 0.000 0.784 47 G HN 0.437 nan 8.290 nan 0.000 0.543 48 L N 0.174 121.467 121.223 0.116 0.000 2.179 48 L HA 0.281 4.782 4.340 0.269 0.000 0.208 48 L C 2.718 179.674 176.870 0.143 0.000 1.096 48 L CA 1.286 56.254 54.840 0.212 0.000 0.779 48 L CB -0.290 41.887 42.059 0.196 0.000 0.922 48 L HN 0.191 nan 8.230 nan 0.000 0.443 49 M N -1.036 118.575 119.600 0.019 0.000 2.175 49 M HA -0.175 4.467 4.480 0.269 0.000 0.264 49 M C 2.023 178.234 176.300 -0.148 0.000 1.063 49 M CA 1.606 56.869 55.300 -0.062 0.000 1.119 49 M CB -0.291 32.245 32.600 -0.108 0.000 1.377 49 M HN 0.255 nan 8.290 nan 0.000 0.415 50 E N -0.585 119.487 120.200 -0.212 0.000 2.028 50 E HA -0.233 4.278 4.350 0.269 0.000 0.191 50 E C 1.761 178.360 176.600 -0.001 0.000 0.988 50 E CA 1.212 57.492 56.400 -0.200 0.000 0.799 50 E CB -0.362 29.238 29.700 -0.166 0.000 0.755 50 E HN 0.567 nan 8.360 nan 0.000 0.447 51 W N 1.979 123.184 121.300 -0.158 0.000 2.304 51 W HA -0.244 4.578 4.660 0.270 0.000 0.315 51 W C 2.410 178.755 176.519 -0.289 0.000 1.233 51 W CA 1.917 59.157 57.345 -0.174 0.000 1.261 51 W CB -0.837 28.566 29.460 -0.095 0.000 1.150 51 W HN 0.054 nan 8.180 nan 0.000 0.494 52 A N -0.395 122.330 122.820 -0.158 0.000 1.883 52 A HA -0.269 4.212 4.320 0.269 0.000 0.217 52 A C 2.207 179.634 177.584 -0.263 0.000 1.186 52 A CA 2.349 54.263 52.037 -0.204 0.000 0.624 52 A CB -1.474 17.536 19.000 0.016 0.000 0.822 52 A HN 0.355 nan 8.150 nan 0.000 0.444 53 C N -1.429 117.635 119.300 -0.393 0.000 2.446 53 C HA -0.033 4.588 4.460 0.269 0.000 0.277 53 C C 2.707 177.385 174.990 -0.521 0.000 1.275 53 C CA 0.816 59.341 59.018 -0.822 0.000 1.727 53 C CB -1.333 25.814 27.740 -0.989 0.000 2.010 53 C HN 0.452 nan 8.230 nan 0.000 0.486 54 V N 1.123 120.895 119.914 -0.237 0.000 2.324 54 V HA -0.266 4.015 4.120 0.269 0.000 0.250 54 V C 2.643 178.639 176.094 -0.163 0.000 1.060 54 V CA 1.990 64.223 62.300 -0.112 0.000 1.042 54 V CB -0.646 31.176 31.823 -0.003 0.000 0.650 54 V HN 0.524 nan 8.190 nan 0.000 0.450 55 R N -0.103 120.240 120.500 -0.262 0.000 2.081 55 R HA -0.119 4.382 4.340 0.269 0.000 0.235 55 R C 2.440 178.380 176.300 -0.600 0.000 1.131 55 R CA 1.474 57.329 56.100 -0.409 0.000 0.960 55 R CB -0.619 29.365 30.300 -0.526 0.000 0.856 55 R HN 0.543 nan 8.270 nan 0.000 0.436 56 A N 1.975 124.336 122.820 -0.764 0.000 1.933 56 A HA -0.172 4.309 4.320 0.269 0.000 0.218 56 A C 2.209 179.783 177.584 -0.017 0.000 1.175 56 A CA 1.696 53.431 52.037 -0.504 0.000 0.628 56 A CB -0.525 18.263 19.000 -0.353 0.000 0.814 56 A HN 0.438 nan 8.150 nan 0.000 0.444 57 M N -1.882 117.735 119.600 0.028 0.000 2.558 57 M HA 0.311 4.952 4.480 0.269 0.000 0.255 57 M C 1.891 178.313 176.300 0.203 0.000 1.113 57 M CA 1.101 56.545 55.300 0.241 0.000 1.097 57 M CB -0.357 32.415 32.600 0.288 0.000 1.426 57 M HN 0.207 nan 8.290 nan 0.000 0.488 58 A N 2.100 124.950 122.820 0.050 0.000 1.902 58 A HA -0.024 4.458 4.320 0.269 0.000 0.217 58 A C -0.212 177.363 177.584 -0.016 0.000 1.181 58 A CA 1.225 53.266 52.037 0.007 0.000 0.623 58 A CB -1.963 17.009 19.000 -0.047 0.000 0.818 58 A HN 0.477 nan 8.150 nan 0.000 0.443 59 P HA -0.106 nan 4.420 nan 0.000 0.226 59 P C 0.171 177.195 177.300 -0.460 0.000 1.146 59 P CA 1.036 63.953 63.100 -0.304 0.000 0.773 59 P CB -0.141 31.269 31.700 -0.483 0.000 0.772 60 Y N -2.346 117.954 120.300 -0.001 0.000 2.430 60 Y HA 0.228 4.938 4.550 0.266 0.000 0.248 60 Y C 1.168 177.071 175.900 0.004 0.000 1.108 60 Y CA -0.503 57.600 58.100 0.005 0.000 1.264 60 Y CB -0.144 38.325 38.460 0.016 0.000 1.172 60 Y HN -0.196 nan 8.280 nan 0.000 0.520 61 L N 1.306 122.596 121.223 0.112 0.000 2.439 61 L HA 0.102 4.603 4.340 0.269 0.000 0.269 61 L C 0.516 177.404 176.870 0.030 0.000 1.179 61 L CA -0.142 54.737 54.840 0.065 0.000 0.828 61 L CB 0.479 42.564 42.059 0.044 0.000 1.106 61 L HN 0.088 nan 8.230 nan 0.000 0.467 62 E N 2.536 122.752 120.200 0.027 0.000 2.314 62 E HA 0.298 4.809 4.350 0.269 0.000 0.262 62 E C -2.192 174.413 176.600 0.009 0.000 1.093 62 E CA -1.940 54.469 56.400 0.014 0.000 0.908 62 E CB 0.601 30.311 29.700 0.017 0.000 1.091 62 E HN 0.278 nan 8.360 nan 0.000 0.425 63 P HA 0.022 nan 4.420 nan 0.000 0.261 63 P C 0.481 177.787 177.300 0.010 0.000 1.183 63 P CA 1.152 64.255 63.100 0.005 0.000 0.761 63 P CB 0.285 31.987 31.700 0.003 0.000 0.785 64 G N 1.908 110.714 108.800 0.011 0.000 2.195 64 G HA2 -0.218 3.903 3.960 0.269 0.000 0.246 64 G HA3 -0.218 3.903 3.960 0.269 0.000 0.246 64 G C 0.042 174.953 174.900 0.018 0.000 0.984 64 G CA -0.339 44.772 45.100 0.017 0.000 0.633 64 G HN 0.542 nan 8.290 nan 0.000 0.525 65 E N 0.081 120.289 120.200 0.013 0.000 2.214 65 E HA 0.593 5.105 4.350 0.269 0.000 0.274 65 E C 0.666 177.265 176.600 -0.002 0.000 0.977 65 E CA 0.067 56.472 56.400 0.009 0.000 0.827 65 E CB 1.557 31.265 29.700 0.014 0.000 1.130 65 E HN 0.438 nan 8.360 nan 0.000 0.394 66 G N 0.418 109.205 108.800 -0.022 0.000 3.086 66 G HA2 0.616 4.737 3.960 0.269 0.000 0.282 66 G HA3 0.616 4.737 3.960 0.269 0.000 0.282 66 G C -1.142 173.721 174.900 -0.062 0.000 1.343 66 G CA -0.529 44.544 45.100 -0.045 0.000 0.895 66 G HN 0.506 nan 8.290 nan 0.000 0.557 67 S N -1.423 114.223 115.700 -0.089 0.000 2.556 67 S HA 0.779 5.410 4.470 0.269 0.000 0.271 67 S C -1.300 173.217 174.600 -0.138 0.000 1.135 67 S CA -0.734 57.414 58.200 -0.087 0.000 0.858 67 S CB 1.661 64.853 63.200 -0.014 0.000 1.114 67 S HN 0.623 nan 8.310 nan 0.000 0.468 68 L N 1.241 122.378 121.223 -0.144 0.000 2.354 68 L HA 0.781 5.283 4.340 0.269 0.000 0.264 68 L C 0.724 177.570 176.870 -0.040 0.000 1.008 68 L CA -1.011 53.745 54.840 -0.140 0.000 0.819 68 L CB 2.078 43.996 42.059 -0.234 0.000 1.339 68 L HN 1.003 nan 8.230 nan 0.000 0.420 69 G N -0.733 108.088 108.800 0.036 0.000 2.403 69 G HA2 0.415 4.536 3.960 0.269 0.000 0.259 69 G HA3 0.415 4.536 3.960 0.269 0.000 0.259 69 G C 0.575 175.510 174.900 0.058 0.000 1.244 69 G CA 0.213 45.390 45.100 0.128 0.000 0.849 69 G HN 0.748 nan 8.290 nan 0.000 0.532 70 T N -1.786 112.774 114.554 0.010 0.000 2.975 70 T HA 0.601 5.113 4.350 0.269 0.000 0.257 70 T C 0.579 175.303 174.700 0.039 0.000 1.003 70 T CA 0.639 62.750 62.100 0.017 0.000 0.932 70 T CB 0.517 69.378 68.868 -0.010 0.000 1.087 70 T HN 1.473 nan 8.240 nan 0.000 0.512 71 A N 0.504 123.362 122.820 0.064 0.000 2.577 71 A HA 0.737 5.218 4.320 0.269 0.000 0.297 71 A C -2.114 175.590 177.584 0.200 0.000 1.060 71 A CA -0.772 51.321 52.037 0.093 0.000 0.697 71 A CB 1.353 20.384 19.000 0.052 0.000 1.281 71 A HN 0.364 nan 8.150 nan 0.000 0.402 72 I N 1.061 121.727 120.570 0.159 0.000 2.534 72 I HA 0.686 5.017 4.170 0.269 0.000 0.288 72 I C -1.218 174.957 176.117 0.097 0.000 1.077 72 I CA -0.371 61.029 61.300 0.165 0.000 1.051 72 I CB 1.787 39.850 38.000 0.104 0.000 1.234 72 I HN 0.901 nan 8.210 nan 0.000 0.425 73 C N 8.775 128.132 119.300 0.096 0.000 2.547 73 C HA 0.864 5.486 4.460 0.269 0.000 0.327 73 C C -0.975 174.053 174.990 0.064 0.000 1.076 73 C CA -0.171 58.889 59.018 0.070 0.000 1.390 73 C CB -0.440 27.340 27.740 0.066 0.000 1.918 73 C HN 0.736 nan 8.230 nan 0.000 0.438 74 V N 3.348 123.293 119.914 0.051 0.000 3.147 74 V HA 0.896 5.177 4.120 0.269 0.000 0.306 74 V C -0.078 176.048 176.094 0.053 0.000 1.209 74 V CA -0.308 62.019 62.300 0.045 0.000 1.023 74 V CB 1.557 33.391 31.823 0.018 0.000 1.059 74 V HN 0.766 nan 8.190 nan 0.000 0.435 75 T N -0.804 113.787 114.554 0.061 0.000 2.927 75 T HA 0.638 5.149 4.350 0.269 0.000 0.281 75 T C -0.500 174.281 174.700 0.136 0.000 0.998 75 T CA -0.243 61.911 62.100 0.089 0.000 1.019 75 T CB 1.145 70.062 68.868 0.081 0.000 1.061 75 T HN 1.176 nan 8.240 nan 0.000 0.518 76 H N 0.141 119.238 119.070 0.044 0.000 3.078 76 H HA 0.398 5.116 4.556 0.269 0.000 0.319 76 H C 0.475 175.835 175.328 0.054 0.000 0.995 76 H CA -0.594 55.485 56.048 0.051 0.000 1.417 76 H CB 1.150 30.936 29.762 0.040 0.000 1.598 76 H HN 0.923 nan 8.280 nan 0.000 0.515 77 T N 1.132 115.845 114.554 0.265 0.000 3.003 77 T HA 0.531 5.042 4.350 0.269 0.000 0.261 77 T C 0.423 175.192 174.700 0.115 0.000 1.003 77 T CA 0.212 62.395 62.100 0.138 0.000 0.917 77 T CB 0.705 69.636 68.868 0.106 0.000 1.084 77 T HN 0.418 nan 8.240 nan 0.000 0.522 78 A N 0.571 123.490 122.820 0.164 0.000 2.572 78 A HA 0.903 5.384 4.320 0.269 0.000 0.295 78 A C -0.796 176.867 177.584 0.133 0.000 1.072 78 A CA -0.715 51.391 52.037 0.114 0.000 0.691 78 A CB 1.273 20.338 19.000 0.110 0.000 1.291 78 A HN 0.708 nan 8.150 nan 0.000 0.404 79 A N 0.633 123.501 122.820 0.079 0.000 2.301 79 A HA 0.729 5.210 4.320 0.269 0.000 0.312 79 A C -0.059 177.594 177.584 0.116 0.000 1.182 79 A CA -0.287 51.797 52.037 0.079 0.000 0.826 79 A CB 0.301 19.319 19.000 0.030 0.000 1.134 79 A HN 0.862 nan 8.150 nan 0.000 0.501 80 T N 5.489 120.145 114.554 0.170 0.000 2.809 80 T HA 0.543 5.055 4.350 0.269 0.000 0.296 80 T C -2.646 172.109 174.700 0.091 0.000 1.015 80 T CA -0.946 61.227 62.100 0.121 0.000 0.954 80 T CB 1.177 70.118 68.868 0.122 0.000 0.950 80 T HN 0.564 nan 8.240 nan 0.000 0.450 81 P HA 0.359 nan 4.420 nan 0.000 0.276 81 P C -2.805 174.476 177.300 -0.032 0.000 1.252 81 P CA -1.995 61.118 63.100 0.022 0.000 0.802 81 P CB -0.435 31.271 31.700 0.011 0.000 1.035 82 P HA 0.130 nan 4.420 nan 0.000 0.266 82 P C 0.987 178.216 177.300 -0.118 0.000 1.195 82 P CA 1.062 64.098 63.100 -0.108 0.000 0.768 82 P CB -0.100 31.549 31.700 -0.084 0.000 0.838 83 G N 0.980 109.676 108.800 -0.174 0.000 2.238 83 G HA2 -0.181 3.940 3.960 0.269 0.000 0.217 83 G HA3 -0.181 3.940 3.960 0.269 0.000 0.217 83 G C -0.100 174.701 174.900 -0.164 0.000 0.996 83 G CA -0.443 44.562 45.100 -0.157 0.000 0.632 83 G HN 0.451 nan 8.290 nan 0.000 0.503 84 L N 2.028 123.150 121.223 -0.168 0.000 2.436 84 L HA 0.474 4.976 4.340 0.269 0.000 0.265 84 L C 0.660 177.392 176.870 -0.229 0.000 1.168 84 L CA -0.277 54.467 54.840 -0.160 0.000 0.815 84 L CB 1.010 43.001 42.059 -0.114 0.000 1.109 84 L HN 0.100 nan 8.230 nan 0.000 0.462 85 T N 2.049 116.485 114.554 -0.197 0.000 2.737 85 T HA 0.247 4.759 4.350 0.269 0.000 0.296 85 T C 0.030 174.588 174.700 -0.237 0.000 0.922 85 T CA -0.430 61.531 62.100 -0.232 0.000 1.079 85 T CB 0.794 69.550 68.868 -0.187 0.000 0.892 85 T HN 0.186 nan 8.240 nan 0.000 0.514 86 V N 4.729 124.486 119.914 -0.262 0.000 2.432 86 V HA 0.272 4.553 4.120 0.269 0.000 0.275 86 V C 0.670 176.598 176.094 -0.276 0.000 1.043 86 V CA -0.436 61.718 62.300 -0.244 0.000 0.925 86 V CB 1.268 32.971 31.823 -0.201 0.000 0.985 86 V HN 0.913 nan 8.190 nan 0.000 0.466 87 T N 5.127 119.429 114.554 -0.420 0.000 2.756 87 T HA 0.450 4.962 4.350 0.269 0.000 0.290 87 T C -0.160 174.362 174.700 -0.296 0.000 0.985 87 T CA -0.280 61.573 62.100 -0.411 0.000 0.955 87 T CB 1.213 69.753 68.868 -0.546 0.000 0.930 87 T HN 0.352 nan 8.240 nan 0.000 0.451 88 V N 4.166 123.975 119.914 -0.175 0.000 2.509 88 V HA 0.442 4.723 4.120 0.269 0.000 0.284 88 V C 0.544 176.595 176.094 -0.071 0.000 1.047 88 V CA -0.548 61.708 62.300 -0.074 0.000 0.952 88 V CB 1.509 33.328 31.823 -0.006 0.000 0.988 88 V HN 0.901 nan 8.190 nan 0.000 0.469 89 T N 3.950 118.498 114.554 -0.009 0.000 2.792 89 T HA 0.701 5.212 4.350 0.269 0.000 0.280 89 T C -0.182 174.567 174.700 0.082 0.000 0.990 89 T CA -0.315 61.797 62.100 0.020 0.000 0.960 89 T CB 1.529 70.429 68.868 0.054 0.000 0.939 89 T HN 0.926 nan 8.240 nan 0.000 0.439 90 A N 3.014 125.914 122.820 0.134 0.000 2.311 90 A HA 0.667 5.148 4.320 0.269 0.000 0.306 90 A C -0.347 177.458 177.584 0.368 0.000 1.189 90 A CA -0.715 51.456 52.037 0.224 0.000 0.791 90 A CB 0.801 19.846 19.000 0.075 0.000 1.172 90 A HN 0.809 nan 8.150 nan 0.000 0.481 91 E N 2.981 123.402 120.200 0.368 0.000 2.155 91 E HA 0.424 4.935 4.350 0.269 0.000 0.264 91 E C -1.246 175.502 176.600 0.247 0.000 0.886 91 E CA -0.746 55.823 56.400 0.283 0.000 0.752 91 E CB 1.086 30.878 29.700 0.152 0.000 1.133 91 E HN 0.653 nan 8.360 nan 0.000 0.414 92 L N 5.228 126.491 121.223 0.066 0.000 2.462 92 L HA 0.102 4.603 4.340 0.269 0.000 0.272 92 L C 0.897 177.613 176.870 -0.257 0.000 1.166 92 L CA 0.514 55.097 54.840 -0.427 0.000 0.880 92 L CB 0.370 41.985 42.059 -0.740 0.000 1.142 92 L HN 0.618 nan 8.230 nan 0.000 0.473 93 R N 1.860 122.193 120.500 -0.278 0.000 2.221 93 R HA 0.301 4.803 4.340 0.269 0.000 0.195 93 R C -0.106 176.088 176.300 -0.178 0.000 0.956 93 R CA 0.799 56.805 56.100 -0.157 0.000 1.064 93 R CB 0.180 30.434 30.300 -0.077 0.000 1.049 93 R HN 0.789 nan 8.270 nan 0.000 0.534 94 S N -1.520 114.029 115.700 -0.251 0.000 2.547 94 S HA 0.354 4.985 4.470 0.269 0.000 0.270 94 S C -0.184 174.257 174.600 -0.265 0.000 1.150 94 S CA -0.810 57.263 58.200 -0.212 0.000 0.850 94 S CB 2.160 65.275 63.200 -0.141 0.000 1.118 94 S HN -0.181 nan 8.310 nan 0.000 0.461 95 V N -0.009 119.780 119.914 -0.208 0.000 3.078 95 V HA 0.466 4.748 4.120 0.269 0.000 0.344 95 V C 1.022 177.039 176.094 -0.129 0.000 1.409 95 V CA 0.233 62.413 62.300 -0.199 0.000 1.146 95 V CB -0.395 31.305 31.823 -0.206 0.000 1.126 95 V HN 1.127 nan 8.190 nan 0.000 0.513 96 E N 1.661 121.798 120.200 -0.105 0.000 2.786 96 E HA 0.314 4.825 4.350 0.269 0.000 0.229 96 E C 1.541 178.105 176.600 -0.060 0.000 1.181 96 E CA 1.311 57.667 56.400 -0.072 0.000 0.945 96 E CB -1.313 28.351 29.700 -0.061 0.000 1.004 96 E HN 1.301 nan 8.360 nan 0.000 0.515 97 G N 1.409 110.178 108.800 -0.053 0.000 2.601 97 G HA2 -0.217 3.904 3.960 0.269 0.000 0.306 97 G HA3 -0.217 3.904 3.960 0.269 0.000 0.306 97 G C 1.449 176.327 174.900 -0.037 0.000 1.172 97 G CA 2.123 47.201 45.100 -0.037 0.000 0.966 97 G HN 1.889 nan 8.290 nan 0.000 0.542 98 R N 0.724 121.207 120.500 -0.029 0.000 2.317 98 R HA 0.722 5.223 4.340 0.269 0.000 0.208 98 R C 1.445 177.725 176.300 -0.033 0.000 0.914 98 R CA 2.256 58.342 56.100 -0.024 0.000 1.060 98 R CB -0.781 29.511 30.300 -0.012 0.000 1.015 98 R HN 1.954 nan 8.270 nan 0.000 0.498 99 R N 0.453 120.923 120.500 -0.050 0.000 2.343 99 R HA 0.774 5.275 4.340 0.269 0.000 0.320 99 R C -1.047 175.192 176.300 -0.101 0.000 0.956 99 R CA -0.578 55.486 56.100 -0.060 0.000 0.836 99 R CB 0.468 30.738 30.300 -0.050 0.000 1.151 99 R HN 0.255 nan 8.270 nan 0.000 0.450 100 L N 0.910 122.069 121.223 -0.107 0.000 2.365 100 L HA 0.734 5.235 4.340 0.269 0.000 0.273 100 L C 0.295 177.020 176.870 -0.241 0.000 1.000 100 L CA -0.673 54.032 54.840 -0.226 0.000 0.819 100 L CB 2.601 44.531 42.059 -0.215 0.000 1.284 100 L HN 0.682 nan 8.230 nan 0.000 0.418 101 S N 1.796 117.268 115.700 -0.381 0.000 2.561 101 S HA 0.695 5.326 4.470 0.269 0.000 0.303 101 S C -1.844 172.562 174.600 -0.322 0.000 1.110 101 S CA -0.480 57.587 58.200 -0.223 0.000 1.034 101 S CB 0.493 63.619 63.200 -0.123 0.000 1.010 101 S HN 0.393 nan 8.310 nan 0.000 0.482 102 W N 3.213 124.505 121.300 -0.013 0.000 2.573 102 W HA 0.589 5.422 4.660 0.288 0.000 0.326 102 W C 0.174 176.724 176.519 0.051 0.000 1.049 102 W CA -1.009 56.353 57.345 0.030 0.000 1.220 102 W CB 0.838 30.341 29.460 0.070 0.000 1.373 102 W HN 0.623 nan 8.180 nan 0.000 0.507 103 R N 2.669 123.320 120.500 0.252 0.000 2.248 103 R HA 0.461 4.963 4.340 0.269 0.000 0.328 103 R C -0.850 175.578 176.300 0.213 0.000 1.067 103 R CA -0.261 55.951 56.100 0.186 0.000 0.924 103 R CB 0.166 30.540 30.300 0.123 0.000 1.013 103 R HN 0.436 nan 8.270 nan 0.000 0.454 104 V N 2.076 122.094 119.914 0.174 0.000 2.581 104 V HA 0.871 5.152 4.120 0.269 0.000 0.303 104 V C -0.532 175.618 176.094 0.094 0.000 1.041 104 V CA -0.467 61.913 62.300 0.133 0.000 0.907 104 V CB 1.704 33.593 31.823 0.110 0.000 0.994 104 V HN 0.907 nan 8.190 nan 0.000 0.442 105 S N 2.164 117.911 115.700 0.078 0.000 2.579 105 S HA 0.973 5.604 4.470 0.269 0.000 0.272 105 S C -0.579 174.054 174.600 0.055 0.000 1.141 105 S CA -0.276 57.965 58.200 0.069 0.000 0.843 105 S CB 1.774 65.023 63.200 0.081 0.000 1.122 105 S HN 2.260 nan 8.310 nan 0.000 0.468 106 A N 1.270 124.124 122.820 0.057 0.000 2.449 106 A HA 0.917 5.398 4.320 0.269 0.000 0.302 106 A C -0.919 176.714 177.584 0.082 0.000 1.048 106 A CA -0.769 51.282 52.037 0.024 0.000 0.708 106 A CB 0.944 19.960 19.000 0.027 0.000 1.274 106 A HN 1.587 nan 8.150 nan 0.000 0.410 107 H N -0.789 118.288 119.070 0.012 0.000 2.895 107 H HA 0.678 5.399 4.556 0.275 0.000 0.373 107 H C -0.997 174.326 175.328 -0.008 0.000 1.174 107 H CA -0.449 55.605 56.048 0.010 0.000 1.144 107 H CB 1.502 31.265 29.762 0.002 0.000 1.793 107 H HN 0.373 nan 8.280 nan 0.000 0.551 108 D N 1.093 121.546 120.400 0.088 0.000 2.463 108 D HA 0.202 5.003 4.640 0.269 0.000 0.224 108 D C 1.467 177.803 176.300 0.060 0.000 1.174 108 D CA 0.012 54.012 54.000 -0.001 0.000 0.829 108 D CB -0.024 40.775 40.800 -0.002 0.000 0.993 108 D HN 1.115 nan 8.370 nan 0.000 0.497 109 G N -0.559 108.395 108.800 0.257 0.000 2.304 109 G HA2 -0.372 3.749 3.960 0.269 0.000 0.252 109 G HA3 -0.372 3.749 3.960 0.269 0.000 0.252 109 G C 0.986 175.939 174.900 0.088 0.000 1.014 109 G CA 0.483 45.691 45.100 0.180 0.000 0.619 109 G HN 0.369 nan 8.290 nan 0.000 0.525 110 V N -0.043 119.914 119.914 0.072 0.000 2.690 110 V HA 0.302 4.583 4.120 0.269 0.000 0.240 110 V C 0.663 176.782 176.094 0.041 0.000 1.078 110 V CA 1.614 63.937 62.300 0.039 0.000 1.102 110 V CB 0.230 32.069 31.823 0.027 0.000 0.800 110 V HN 0.392 nan 8.190 nan 0.000 0.479 111 D N -0.194 120.248 120.400 0.070 0.000 2.732 111 D HA 0.300 5.102 4.640 0.269 0.000 0.229 111 D C -0.721 175.645 176.300 0.109 0.000 1.152 111 D CA -0.518 53.523 54.000 0.068 0.000 0.854 111 D CB 1.972 42.813 40.800 0.068 0.000 1.590 111 D HN 0.027 nan 8.370 nan 0.000 0.468 112 E N 1.246 121.502 120.200 0.092 0.000 2.465 112 E HA 0.034 4.546 4.350 0.269 0.000 0.260 112 E C 1.016 177.691 176.600 0.126 0.000 0.980 112 E CA 0.251 56.723 56.400 0.120 0.000 0.927 112 E CB 0.935 30.683 29.700 0.080 0.000 0.934 112 E HN 0.490 nan 8.360 nan 0.000 0.459 113 I N -0.023 120.631 120.570 0.140 0.000 4.187 113 I HA 0.404 4.736 4.170 0.269 0.000 0.326 113 I C 0.821 177.031 176.117 0.154 0.000 1.302 113 I CA -0.028 61.377 61.300 0.176 0.000 1.196 113 I CB 0.825 38.952 38.000 0.211 0.000 1.095 113 I HN 0.399 nan 8.210 nan 0.000 0.411 114 G N 0.727 109.580 108.800 0.089 0.000 2.316 114 G HA2 0.470 4.591 3.960 0.269 0.000 0.296 114 G HA3 0.470 4.591 3.960 0.269 0.000 0.296 114 G C -1.351 173.576 174.900 0.045 0.000 1.399 114 G CA 0.033 45.167 45.100 0.057 0.000 0.833 114 G HN 0.620 nan 8.290 nan 0.000 0.565 115 S N -1.365 114.362 115.700 0.045 0.000 2.597 115 S HA 0.992 5.623 4.470 0.269 0.000 0.274 115 S C 0.030 174.665 174.600 0.057 0.000 1.132 115 S CA 0.557 58.790 58.200 0.054 0.000 0.835 115 S CB 1.365 64.603 63.200 0.062 0.000 1.092 115 S HN 2.881 nan 8.310 nan 0.000 0.457 116 G N 0.812 109.654 108.800 0.069 0.000 2.564 116 G HA2 0.545 4.666 3.960 0.269 0.000 0.139 116 G HA3 0.545 4.666 3.960 0.269 0.000 0.139 116 G C -0.410 174.550 174.900 0.099 0.000 1.147 116 G CA 0.712 45.856 45.100 0.074 0.000 1.031 116 G HN 2.158 nan 8.290 nan 0.000 0.482 117 T N -2.355 112.267 114.554 0.112 0.000 2.883 117 T HA 0.723 5.234 4.350 0.269 0.000 0.296 117 T C -1.403 173.428 174.700 0.219 0.000 1.117 117 T CA -0.151 62.041 62.100 0.154 0.000 1.006 117 T CB 2.106 71.043 68.868 0.114 0.000 1.191 117 T HN 1.224 nan 8.240 nan 0.000 0.508 118 H N 0.988 120.147 119.070 0.148 0.000 2.877 118 H HA 0.430 5.159 4.556 0.288 0.000 0.347 118 H C -1.261 174.201 175.328 0.222 0.000 1.042 118 H CA -0.567 55.569 56.048 0.147 0.000 1.276 118 H CB 1.799 31.627 29.762 0.111 0.000 1.681 118 H HN 0.792 nan 8.280 nan 0.000 0.521 119 E N 4.221 124.288 120.200 -0.222 0.000 2.207 119 E HA 0.481 4.993 4.350 0.269 0.000 0.270 119 E C -0.499 175.888 176.600 -0.356 0.000 0.927 119 E CA -0.966 55.315 56.400 -0.198 0.000 0.799 119 E CB 2.585 32.242 29.700 -0.072 0.000 1.172 119 E HN 0.433 nan 8.360 nan 0.000 0.404 120 R N 0.579 120.984 120.500 -0.158 0.000 2.795 120 R HA 0.731 5.232 4.340 0.269 0.000 0.275 120 R C -1.378 174.899 176.300 -0.039 0.000 0.981 120 R CA -0.997 55.044 56.100 -0.098 0.000 0.917 120 R CB 2.210 32.517 30.300 0.011 0.000 1.202 120 R HN 0.536 nan 8.270 nan 0.000 0.469 121 A N 1.798 124.593 122.820 -0.042 0.000 2.330 121 A HA 0.492 4.973 4.320 0.269 0.000 0.313 121 A C -0.500 177.057 177.584 -0.046 0.000 1.124 121 A CA -0.646 51.368 52.037 -0.038 0.000 0.774 121 A CB 1.376 20.354 19.000 -0.036 0.000 1.198 121 A HN 0.391 nan 8.150 nan 0.000 0.465 122 V N 3.964 123.863 119.914 -0.025 0.000 2.572 122 V HA 0.316 4.597 4.120 0.269 0.000 0.291 122 V C 0.338 176.412 176.094 -0.032 0.000 1.039 122 V CA 0.383 62.670 62.300 -0.022 0.000 1.055 122 V CB 0.200 32.024 31.823 0.001 0.000 0.969 122 V HN 0.731 nan 8.190 nan 0.000 0.482 123 I N 0.207 120.747 120.570 -0.050 0.000 2.785 123 I HA 0.770 5.101 4.170 0.269 0.000 0.302 123 I C 0.140 176.257 176.117 0.000 0.000 1.069 123 I CA -1.005 60.273 61.300 -0.036 0.000 1.045 123 I CB 1.757 39.680 38.000 -0.129 0.000 1.236 123 I HN 0.659 nan 8.210 nan 0.000 0.429 124 H N 3.942 123.036 119.070 0.040 0.000 2.742 124 H HA 0.523 5.240 4.556 0.269 0.000 0.302 124 H C 0.454 175.836 175.328 0.090 0.000 1.069 124 H CA -0.453 55.627 56.048 0.052 0.000 1.446 124 H CB 1.065 nan 29.762 nan 0.000 1.462 124 H HN 0.795 nan 8.280 nan 0.000 0.499 125 L N 1.765 123.032 121.223 0.074 0.000 2.056 125 L HA -0.120 4.381 4.340 0.269 0.000 0.207 125 L C 2.272 179.230 176.870 0.146 0.000 1.078 125 L CA 1.373 56.281 54.840 0.114 0.000 0.749 125 L CB -0.235 41.866 42.059 0.069 0.000 0.901 125 L HN 0.713 nan 8.230 nan 0.000 0.433 126 E N 0.308 120.561 120.200 0.089 0.000 2.106 126 E HA -0.169 4.342 4.350 0.269 0.000 0.192 126 E C 2.048 178.689 176.600 0.068 0.000 0.984 126 E CA 0.950 57.390 56.400 0.068 0.000 0.806 126 E CB -0.186 29.539 29.700 0.042 0.000 0.750 126 E HN 0.354 nan 8.360 nan 0.000 0.458 127 K N -0.049 120.401 120.400 0.083 0.000 2.057 127 K HA -0.119 4.363 4.320 0.269 0.000 0.207 127 K C 2.087 178.743 176.600 0.093 0.000 1.049 127 K CA 1.173 57.505 56.287 0.075 0.000 0.931 127 K CB -0.325 32.223 32.500 0.080 0.000 0.714 127 K HN 0.143 nan 8.250 nan 0.000 0.440 128 F N 3.184 123.137 119.950 0.005 0.000 2.113 128 F HA -0.126 4.563 4.527 0.269 0.000 0.297 128 F C 1.773 177.576 175.800 0.004 0.000 1.103 128 F CA 1.302 59.306 58.000 0.005 0.000 1.248 128 F CB -0.279 38.725 39.000 0.007 0.000 0.999 128 F HN -0.016 nan 8.300 nan 0.000 0.475 129 N N 0.945 119.635 118.700 -0.016 0.000 2.149 129 N HA -0.168 4.733 4.740 0.269 0.000 0.188 129 N C 2.015 177.437 175.510 -0.146 0.000 1.019 129 N CA 1.440 54.430 53.050 -0.100 0.000 0.857 129 N CB -0.853 37.646 38.487 0.020 0.000 0.997 129 N HN 0.442 nan 8.380 nan 0.000 0.426 130 A N 1.018 123.783 122.820 -0.093 0.000 1.902 130 A HA -0.154 4.327 4.320 0.269 0.000 0.217 130 A C 2.224 179.732 177.584 -0.127 0.000 1.181 130 A CA 1.630 53.617 52.037 -0.083 0.000 0.623 130 A CB -0.484 18.493 19.000 -0.039 0.000 0.818 130 A HN 0.254 nan 8.150 nan 0.000 0.443 131 K N -0.167 120.127 120.400 -0.177 0.000 2.097 131 K HA -0.124 4.358 4.320 0.269 0.000 0.206 131 K C 1.883 178.340 176.600 -0.237 0.000 1.049 131 K CA 1.651 57.828 56.287 -0.185 0.000 0.933 131 K CB -0.344 32.050 32.500 -0.176 0.000 0.717 131 K HN 0.466 nan 8.250 nan 0.000 0.442 132 V N -1.458 118.234 119.914 -0.370 0.000 2.379 132 V HA -0.132 4.150 4.120 0.269 0.000 0.245 132 V C 1.873 177.866 176.094 -0.168 0.000 1.044 132 V CA 1.222 63.335 62.300 -0.313 0.000 1.036 132 V CB -0.623 30.951 31.823 -0.415 0.000 0.664 132 V HN 0.204 nan 8.190 nan 0.000 0.453 133 R N 0.263 120.679 120.500 -0.140 0.000 2.211 133 R HA -0.167 4.334 4.340 0.269 0.000 0.240 133 R C 2.423 178.682 176.300 -0.069 0.000 1.144 133 R CA 1.894 57.943 56.100 -0.084 0.000 0.992 133 R CB -0.468 29.794 30.300 -0.064 0.000 0.869 133 R HN 0.659 nan 8.270 nan 0.000 0.462 134 Q N 0.639 120.393 119.800 -0.078 0.000 2.364 134 Q HA -0.139 4.363 4.340 0.269 0.000 0.207 134 Q C 1.360 177.331 176.000 -0.048 0.000 0.970 134 Q CA 1.290 57.059 55.803 -0.056 0.000 0.888 134 Q CB 0.193 28.898 28.738 -0.055 0.000 0.951 134 Q HN 0.416 nan 8.270 nan 0.000 0.469 135 K N -1.220 119.146 120.400 -0.056 0.000 2.447 135 K HA 0.203 4.684 4.320 0.269 0.000 0.205 135 K C -0.179 176.399 176.600 -0.036 0.000 1.059 135 K CA -0.127 56.135 56.287 -0.042 0.000 1.065 135 K CB 0.662 33.137 32.500 -0.040 0.000 0.885 135 K HN -0.207 nan 8.250 nan 0.000 0.545 136 T N 4.486 119.016 114.554 -0.040 0.000 2.902 136 T HA 0.143 4.654 4.350 0.269 0.000 0.301 136 T C -1.898 172.789 174.700 -0.021 0.000 1.012 136 T CA -0.743 61.339 62.100 -0.030 0.000 1.151 136 T CB 0.599 69.448 68.868 -0.032 0.000 0.946 136 T HN 0.232 nan 8.240 nan 0.000 0.542 137 P HA 0.000 nan 4.420 nan 0.000 0.216 137 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 137 P CB 0.000 31.695 31.700 -0.008 0.000 0.726