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 3jut_1_B DATA FIRST_RESID 1 DATA SEQUENCE KKPKLLYCSN GGHFLRILPD GTVDGTRDRS DQHIQLQLSA ESVGEVYIKS DATA SEQUENCE TETGQYLAMD TDGLLYGSQT PNEECLFLER LEENHYNTYI SKKHAEKNWF DATA SEQUENCE VGLKKNGSCK RGPRTHYGQK AILFLPLPVS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.608 176.600 0.013 0.000 0.988 1 K CA 0.000 56.300 56.287 0.022 0.000 0.838 1 K CB 0.000 32.517 32.500 0.028 0.000 1.064 2 K N 2.987 123.394 120.400 0.012 0.000 2.098 2 K HA 0.525 4.845 4.320 -0.000 0.000 0.258 2 K C -2.199 174.401 176.600 0.000 0.000 0.973 2 K CA -2.336 53.952 56.287 0.003 0.000 0.898 2 K CB 1.091 33.592 32.500 0.001 0.000 1.057 2 K HN 0.441 nan 8.250 nan 0.000 0.447 3 P HA 0.060 nan 4.420 nan 0.000 0.271 3 P C -1.222 176.071 177.300 -0.012 0.000 1.233 3 P CA -0.055 63.034 63.100 -0.019 0.000 0.789 3 P CB 0.617 32.296 31.700 -0.034 0.000 0.951 4 K N 0.657 121.053 120.400 -0.008 0.000 2.498 4 K HA 0.451 4.771 4.320 -0.000 0.000 0.254 4 K C -0.478 176.134 176.600 0.019 0.000 0.933 4 K CA -0.781 55.514 56.287 0.014 0.000 0.806 4 K CB 1.789 34.314 32.500 0.041 0.000 1.301 4 K HN 0.341 nan 8.250 nan 0.000 0.432 5 L N 3.092 124.335 121.223 0.034 0.000 2.436 5 L HA 0.395 4.735 4.340 -0.000 0.000 0.265 5 L C -0.234 176.784 176.870 0.247 0.000 1.168 5 L CA -0.611 54.297 54.840 0.112 0.000 0.815 5 L CB 0.224 42.294 42.059 0.018 0.000 1.109 5 L HN 0.388 nan 8.230 nan 0.000 0.462 6 L N 2.999 124.427 121.223 0.343 0.000 2.342 6 L HA 0.330 4.670 4.340 -0.000 0.000 0.276 6 L C -1.096 176.130 176.870 0.593 0.000 0.997 6 L CA -0.530 54.548 54.840 0.397 0.000 0.838 6 L CB 1.392 43.561 42.059 0.183 0.000 1.224 6 L HN 0.464 nan 8.230 nan 0.000 0.416 7 Y N 4.262 124.791 120.300 0.382 0.000 2.385 7 Y HA 0.289 4.839 4.550 -0.000 0.000 0.341 7 Y C -0.021 175.903 175.900 0.039 0.000 0.965 7 Y CA -0.565 57.617 58.100 0.136 0.000 1.180 7 Y CB 1.152 39.633 38.460 0.035 0.000 1.139 7 Y HN 0.604 nan 8.280 nan 0.000 0.502 8 C N 6.372 125.328 119.300 -0.575 0.000 2.482 8 C HA 0.239 4.699 4.460 -0.000 0.000 0.378 8 C C 1.581 176.054 174.990 -0.860 0.000 1.284 8 C CA 0.422 58.947 59.018 -0.821 0.000 1.826 8 C CB -1.096 26.198 27.740 -0.742 0.000 2.473 8 C HN 1.038 nan 8.230 nan 0.000 0.562 9 S N 4.193 119.573 115.700 -0.532 0.000 2.522 9 S HA -0.120 4.350 4.470 -0.000 0.000 0.227 9 S C 1.607 176.017 174.600 -0.316 0.000 0.986 9 S CA 1.042 59.026 58.200 -0.360 0.000 0.929 9 S CB -0.442 62.669 63.200 -0.148 0.000 0.769 9 S HN 0.881 nan 8.310 nan 0.000 0.529 10 N N 2.850 121.352 118.700 -0.330 0.000 2.018 10 N HA -0.056 4.684 4.740 -0.000 0.000 0.196 10 N C 1.527 176.939 175.510 -0.163 0.000 1.043 10 N CA 2.062 54.978 53.050 -0.223 0.000 0.856 10 N CB -0.902 37.464 38.487 -0.202 0.000 1.042 10 N HN 0.557 nan 8.380 nan 0.000 0.423 11 G N -2.916 105.799 108.800 -0.141 0.000 3.228 11 G HA2 0.374 4.334 3.960 -0.000 0.000 0.245 11 G HA3 0.374 4.334 3.960 -0.000 0.000 0.245 11 G C 0.311 174.965 174.900 -0.409 0.000 1.051 11 G CA 0.243 45.267 45.100 -0.128 0.000 0.809 11 G HN 0.615 nan 8.290 nan 0.000 0.531 12 G N 0.394 108.877 108.800 -0.528 0.000 2.452 12 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.275 12 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.275 12 G C -0.509 173.899 174.900 -0.819 0.000 1.131 12 G CA -0.129 44.568 45.100 -0.673 0.000 1.031 12 G HN 0.742 nan 8.290 nan 0.000 0.511 13 H N -1.309 117.390 119.070 -0.617 0.000 2.717 13 H HA 0.620 5.176 4.556 -0.000 0.000 0.366 13 H C -0.100 174.981 175.328 -0.412 0.000 1.132 13 H CA -0.836 54.989 56.048 -0.371 0.000 1.180 13 H CB 1.000 30.668 29.762 -0.157 0.000 1.678 13 H HN 0.180 nan 8.280 nan 0.000 0.537 14 F N 1.868 121.960 119.950 0.236 0.000 2.443 14 F HA 0.103 4.630 4.527 -0.000 0.000 0.353 14 F C 0.352 176.271 175.800 0.199 0.000 1.101 14 F CA -0.698 57.441 58.000 0.232 0.000 1.226 14 F CB 0.306 39.423 39.000 0.194 0.000 1.140 14 F HN 0.288 nan 8.300 nan 0.000 0.557 15 L N 4.471 125.903 121.223 0.348 0.000 2.490 15 L HA 0.220 4.560 4.340 -0.000 0.000 0.274 15 L C 0.029 176.991 176.870 0.154 0.000 1.201 15 L CA 0.293 55.254 54.840 0.202 0.000 0.869 15 L CB 0.092 42.175 42.059 0.039 0.000 1.123 15 L HN 0.731 nan 8.230 nan 0.000 0.484 16 R N 5.272 125.838 120.500 0.111 0.000 2.621 16 R HA 0.662 5.001 4.340 -0.000 0.000 0.292 16 R C -1.537 174.796 176.300 0.056 0.000 0.969 16 R CA -0.639 55.525 56.100 0.107 0.000 0.887 16 R CB 1.112 31.490 30.300 0.131 0.000 1.180 16 R HN 0.718 nan 8.270 nan 0.000 0.450 17 I N 6.175 126.778 120.570 0.054 0.000 2.437 17 I HA 0.259 4.429 4.170 -0.000 0.000 0.279 17 I C -0.256 175.855 176.117 -0.009 0.000 1.028 17 I CA -0.673 60.636 61.300 0.016 0.000 1.142 17 I CB 1.407 39.404 38.000 -0.006 0.000 1.266 17 I HN 0.441 nan 8.210 nan 0.000 0.461 18 L N 7.247 128.430 121.223 -0.068 0.000 2.439 18 L HA 0.281 4.621 4.340 -0.000 0.000 0.261 18 L C -1.204 175.572 176.870 -0.157 0.000 1.153 18 L CA -1.413 53.297 54.840 -0.218 0.000 0.808 18 L CB 0.995 42.946 42.059 -0.180 0.000 1.126 18 L HN 0.284 nan 8.230 nan 0.000 0.460 19 P HA -0.170 nan 4.420 nan 0.000 0.219 19 P C 0.598 177.879 177.300 -0.031 0.000 1.146 19 P CA 1.003 64.056 63.100 -0.078 0.000 0.808 19 P CB -0.009 31.649 31.700 -0.069 0.000 0.779 20 D N -1.672 118.704 120.400 -0.041 0.000 2.363 20 D HA 0.020 4.660 4.640 -0.000 0.000 0.220 20 D C 1.458 177.776 176.300 0.030 0.000 0.994 20 D CA 0.954 54.952 54.000 -0.003 0.000 0.890 20 D CB -0.971 39.823 40.800 -0.010 0.000 0.906 20 D HN 0.252 nan 8.370 nan 0.000 0.530 21 G N -0.752 108.069 108.800 0.035 0.000 2.176 21 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.232 21 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.232 21 G C 0.306 175.263 174.900 0.096 0.000 0.986 21 G CA 0.159 45.315 45.100 0.092 0.000 0.643 21 G HN 0.435 nan 8.290 nan 0.000 0.522 22 T N 1.135 115.716 114.554 0.044 0.000 2.834 22 T HA 0.460 4.810 4.350 -0.000 0.000 0.298 22 T C 0.367 175.085 174.700 0.029 0.000 0.966 22 T CA 0.183 62.305 62.100 0.036 0.000 1.141 22 T CB 2.018 70.890 68.868 0.007 0.000 0.905 22 T HN 0.393 nan 8.240 nan 0.000 0.535 23 V N 5.532 125.472 119.914 0.043 0.000 2.459 23 V HA 0.568 4.687 4.120 -0.000 0.000 0.295 23 V C -0.155 175.952 176.094 0.022 0.000 1.029 23 V CA -0.583 61.735 62.300 0.030 0.000 0.874 23 V CB 1.692 33.536 31.823 0.036 0.000 0.985 23 V HN 1.088 nan 8.190 nan 0.000 0.438 24 D N 3.262 123.673 120.400 0.018 0.000 3.309 24 D HA 0.587 5.226 4.640 -0.000 0.000 0.335 24 D C -0.219 176.086 176.300 0.010 0.000 1.393 24 D CA -0.175 53.823 54.000 -0.004 0.000 0.963 24 D CB 1.445 42.232 40.800 -0.022 0.000 1.431 24 D HN 0.694 nan 8.370 nan 0.000 0.583 25 G N -1.767 107.000 108.800 -0.054 0.000 2.574 25 G HA2 0.564 4.524 3.960 -0.000 0.000 0.299 25 G HA3 0.564 4.524 3.960 -0.000 0.000 0.299 25 G C -1.370 173.582 174.900 0.087 0.000 1.298 25 G CA -0.503 44.605 45.100 0.012 0.000 0.952 25 G HN 0.523 nan 8.290 nan 0.000 0.477 26 T N -0.961 113.760 114.554 0.277 0.000 2.900 26 T HA 0.435 4.784 4.350 -0.000 0.000 0.303 26 T C 0.534 175.461 174.700 0.377 0.000 1.142 26 T CA -0.695 61.598 62.100 0.322 0.000 1.007 26 T CB 1.457 70.479 68.868 0.256 0.000 1.156 26 T HN 0.400 nan 8.240 nan 0.000 0.490 27 R N 1.340 122.013 120.500 0.288 0.000 2.334 27 R HA 0.147 4.487 4.340 -0.000 0.000 0.216 27 R C -0.348 176.147 176.300 0.324 0.000 0.905 27 R CA -0.220 56.029 56.100 0.248 0.000 1.064 27 R CB 0.145 30.495 30.300 0.082 0.000 1.046 27 R HN 0.445 nan 8.270 nan 0.000 0.508 28 D N 1.117 121.679 120.400 0.271 0.000 2.393 28 D HA 0.076 4.716 4.640 -0.000 0.000 0.232 28 D C 0.727 177.095 176.300 0.114 0.000 1.192 28 D CA -0.196 53.904 54.000 0.166 0.000 0.882 28 D CB 0.819 41.690 40.800 0.118 0.000 1.038 28 D HN -0.208 nan 8.370 nan 0.000 0.499 29 R N 1.174 121.698 120.500 0.041 0.000 2.241 29 R HA -0.007 4.333 4.340 -0.000 0.000 0.224 29 R C 1.821 178.044 176.300 -0.128 0.000 1.101 29 R CA 0.641 56.638 56.100 -0.172 0.000 0.995 29 R CB 0.034 30.243 30.300 -0.151 0.000 0.870 29 R HN 0.214 nan 8.270 nan 0.000 0.463 30 S N 0.300 115.970 115.700 -0.050 0.000 2.561 30 S HA -0.037 4.432 4.470 -0.000 0.000 0.225 30 S C 0.403 174.976 174.600 -0.045 0.000 0.977 30 S CA 0.020 58.193 58.200 -0.046 0.000 0.926 30 S CB -0.183 63.007 63.200 -0.017 0.000 0.769 30 S HN 0.327 nan 8.310 nan 0.000 0.533 31 D N 1.113 121.499 120.400 -0.023 0.000 2.382 31 D HA 0.019 4.658 4.640 -0.000 0.000 0.240 31 D C 0.654 176.902 176.300 -0.086 0.000 1.146 31 D CA 0.193 54.194 54.000 0.002 0.000 0.897 31 D CB 0.679 41.531 40.800 0.086 0.000 1.197 31 D HN 0.187 nan 8.370 nan 0.000 0.432 32 Q N 1.589 121.266 119.800 -0.205 0.000 2.408 32 Q HA -0.054 4.286 4.340 -0.000 0.000 0.205 32 Q C 0.380 176.069 176.000 -0.517 0.000 0.919 32 Q CA 0.615 56.169 55.803 -0.416 0.000 0.932 32 Q CB 0.195 28.572 28.738 -0.602 0.000 1.058 32 Q HN 0.548 nan 8.270 nan 0.000 0.517 33 H N -0.085 118.981 119.070 -0.007 0.000 2.487 33 H HA 0.186 4.742 4.556 -0.000 0.000 0.290 33 H C 1.515 176.843 175.328 -0.000 0.000 1.081 33 H CA -0.054 55.990 56.048 -0.007 0.000 1.116 33 H CB 0.046 29.809 29.762 0.002 0.000 1.560 33 H HN 0.210 nan 8.280 nan 0.000 0.548 34 I N -2.678 117.919 120.570 0.045 0.000 4.139 34 I HA 0.228 4.398 4.170 -0.000 0.000 0.335 34 I C -0.361 175.754 176.117 -0.004 0.000 1.327 34 I CA -0.343 60.988 61.300 0.053 0.000 1.112 34 I CB 0.399 38.445 38.000 0.076 0.000 1.058 34 I HN -0.118 nan 8.210 nan 0.000 0.396 35 Q N 2.895 122.666 119.800 -0.049 0.000 2.293 35 Q HA 0.597 4.937 4.340 -0.000 0.000 0.263 35 Q C -1.002 174.968 176.000 -0.050 0.000 1.002 35 Q CA 0.614 56.382 55.803 -0.059 0.000 0.910 35 Q CB 1.577 30.268 28.738 -0.078 0.000 1.185 35 Q HN 0.437 nan 8.270 nan 0.000 0.401 36 L N 2.255 123.452 121.223 -0.043 0.000 2.386 36 L HA 0.477 4.817 4.340 -0.000 0.000 0.271 36 L C -0.548 176.292 176.870 -0.051 0.000 0.993 36 L CA -1.067 53.739 54.840 -0.058 0.000 0.819 36 L CB 2.141 44.157 42.059 -0.072 0.000 1.294 36 L HN 0.485 nan 8.230 nan 0.000 0.414 37 Q N 2.700 122.463 119.800 -0.061 0.000 2.333 37 Q HA 0.573 4.913 4.340 -0.000 0.000 0.265 37 Q C -1.550 174.444 176.000 -0.011 0.000 0.989 37 Q CA -0.386 55.397 55.803 -0.034 0.000 0.842 37 Q CB 1.596 30.309 28.738 -0.041 0.000 1.262 37 Q HN 0.436 nan 8.270 nan 0.000 0.451 38 L N 2.699 123.932 121.223 0.017 0.000 2.325 38 L HA 0.683 5.022 4.340 -0.000 0.000 0.279 38 L C -0.550 176.374 176.870 0.089 0.000 1.054 38 L CA 0.071 54.944 54.840 0.054 0.000 0.804 38 L CB 1.896 43.986 42.059 0.052 0.000 1.200 38 L HN 0.821 nan 8.230 nan 0.000 0.436 39 S N 1.174 116.959 115.700 0.142 0.000 2.548 39 S HA 0.850 5.320 4.470 -0.000 0.000 0.276 39 S C -0.734 173.963 174.600 0.163 0.000 1.129 39 S CA -0.844 57.449 58.200 0.155 0.000 0.931 39 S CB 1.649 64.962 63.200 0.188 0.000 1.068 39 S HN 0.748 nan 8.310 nan 0.000 0.480 40 A N 1.857 124.746 122.820 0.116 0.000 2.302 40 A HA 0.529 4.849 4.320 -0.000 0.000 0.295 40 A C 1.039 178.673 177.584 0.085 0.000 1.235 40 A CA -0.418 51.668 52.037 0.082 0.000 0.876 40 A CB 0.188 19.226 19.000 0.064 0.000 1.133 40 A HN 1.036 nan 8.150 nan 0.000 0.533 41 E N 2.669 122.895 120.200 0.044 0.000 2.007 41 E HA -0.066 4.284 4.350 -0.000 0.000 0.194 41 E C 0.658 177.271 176.600 0.021 0.000 0.999 41 E CA 2.078 58.501 56.400 0.039 0.000 0.811 41 E CB 0.078 29.732 29.700 -0.077 0.000 0.762 41 E HN 0.632 nan 8.360 nan 0.000 0.450 42 S N -1.847 113.850 115.700 -0.004 0.000 2.751 42 S HA 0.282 4.751 4.470 -0.000 0.000 0.310 42 S C 1.112 175.717 174.600 0.008 0.000 1.128 42 S CA -0.359 57.842 58.200 0.001 0.000 0.931 42 S CB 1.576 64.768 63.200 -0.014 0.000 1.177 42 S HN 0.059 nan 8.310 nan 0.000 0.530 43 V N 1.168 121.088 119.914 0.010 0.000 2.332 43 V HA -0.105 4.015 4.120 -0.000 0.000 0.248 43 V C 2.165 178.271 176.094 0.021 0.000 1.055 43 V CA 2.387 64.697 62.300 0.017 0.000 1.038 43 V CB -1.073 30.757 31.823 0.013 0.000 0.651 43 V HN 1.015 nan 8.190 nan 0.000 0.450 44 G N -0.542 108.265 108.800 0.012 0.000 3.042 44 G HA2 0.137 4.096 3.960 -0.000 0.000 0.212 44 G HA3 0.137 4.096 3.960 -0.000 0.000 0.212 44 G C 0.273 175.194 174.900 0.035 0.000 1.166 44 G CA -0.126 44.987 45.100 0.021 0.000 0.767 44 G HN 0.564 nan 8.290 nan 0.000 0.546 45 E N 0.036 120.247 120.200 0.019 0.000 2.246 45 E HA 0.464 4.814 4.350 -0.000 0.000 0.266 45 E C -1.011 175.571 176.600 -0.031 0.000 0.880 45 E CA -0.802 55.591 56.400 -0.012 0.000 0.762 45 E CB 2.873 32.530 29.700 -0.071 0.000 1.180 45 E HN 0.082 nan 8.360 nan 0.000 0.416 46 V N 0.002 119.912 119.914 -0.008 0.000 2.789 46 V HA 0.553 4.673 4.120 -0.000 0.000 0.311 46 V C -1.102 174.959 176.094 -0.055 0.000 1.073 46 V CA -0.898 61.414 62.300 0.019 0.000 0.921 46 V CB 0.725 32.632 31.823 0.139 0.000 1.009 46 V HN 0.526 nan 8.190 nan 0.000 0.426 47 Y N 3.284 123.682 120.300 0.163 0.000 2.307 47 Y HA 0.717 5.267 4.550 -0.000 0.000 0.324 47 Y C 0.352 176.326 175.900 0.125 0.000 1.238 47 Y CA -0.755 57.478 58.100 0.222 0.000 1.280 47 Y CB 1.418 40.077 38.460 0.332 0.000 1.248 47 Y HN 0.573 nan 8.280 nan 0.000 0.508 48 I N 3.091 123.816 120.570 0.258 0.000 2.420 48 I HA 0.299 4.469 4.170 -0.000 0.000 0.282 48 I C -0.631 175.464 176.117 -0.037 0.000 1.019 48 I CA -0.599 60.699 61.300 -0.004 0.000 1.130 48 I CB 1.149 39.007 38.000 -0.238 0.000 1.262 48 I HN 0.442 nan 8.210 nan 0.000 0.454 49 K N 4.743 125.062 120.400 -0.135 0.000 2.345 49 K HA 0.427 4.747 4.320 -0.000 0.000 0.255 49 K C -0.335 176.128 176.600 -0.227 0.000 0.934 49 K CA -0.456 55.620 56.287 -0.352 0.000 0.801 49 K CB 1.943 34.113 32.500 -0.550 0.000 1.137 49 K HN 0.491 nan 8.250 nan 0.000 0.424 50 S N 2.242 117.819 115.700 -0.204 0.000 2.525 50 S HA -0.036 4.434 4.470 -0.000 0.000 0.285 50 S C 1.298 175.829 174.600 -0.116 0.000 1.283 50 S CA 0.187 58.319 58.200 -0.113 0.000 1.072 50 S CB 0.430 63.599 63.200 -0.053 0.000 0.867 50 S HN 0.735 nan 8.310 nan 0.000 0.492 51 T N 1.974 116.475 114.554 -0.089 0.000 3.007 51 T HA -0.062 4.288 4.350 -0.000 0.000 0.270 51 T C 1.359 176.018 174.700 -0.068 0.000 1.107 51 T CA 1.202 63.255 62.100 -0.079 0.000 1.118 51 T CB -0.185 68.642 68.868 -0.067 0.000 0.889 51 T HN 0.676 nan 8.240 nan 0.000 0.506 52 E N 2.047 122.209 120.200 -0.064 0.000 2.057 52 E HA -0.034 4.316 4.350 -0.000 0.000 0.190 52 E C 2.281 178.869 176.600 -0.020 0.000 0.969 52 E CA 1.658 58.022 56.400 -0.059 0.000 0.812 52 E CB -0.374 29.259 29.700 -0.111 0.000 0.777 52 E HN 0.653 nan 8.360 nan 0.000 0.455 53 T N -3.642 110.915 114.554 0.006 0.000 3.014 53 T HA 0.285 4.635 4.350 -0.000 0.000 0.250 53 T C 1.511 176.195 174.700 -0.027 0.000 1.060 53 T CA 0.412 62.523 62.100 0.019 0.000 1.040 53 T CB 0.210 69.113 68.868 0.059 0.000 0.971 53 T HN 0.373 nan 8.240 nan 0.000 0.497 54 G N 1.501 110.254 108.800 -0.079 0.000 2.179 54 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.257 54 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.257 54 G C -0.205 174.564 174.900 -0.219 0.000 1.010 54 G CA 0.239 45.249 45.100 -0.150 0.000 0.736 54 G HN 0.683 nan 8.290 nan 0.000 0.513 55 Q N -1.084 118.616 119.800 -0.166 0.000 2.230 55 Q HA 0.587 4.927 4.340 -0.000 0.000 0.248 55 Q C -0.507 175.338 176.000 -0.258 0.000 0.915 55 Q CA -0.605 55.126 55.803 -0.119 0.000 0.900 55 Q CB 0.893 29.626 28.738 -0.010 0.000 1.229 55 Q HN 0.399 nan 8.270 nan 0.000 0.439 56 Y N 0.776 121.058 120.300 -0.031 0.000 2.323 56 Y HA 0.234 4.783 4.550 -0.000 0.000 0.331 56 Y C -0.046 175.818 175.900 -0.059 0.000 1.092 56 Y CA -0.891 57.197 58.100 -0.019 0.000 1.150 56 Y CB 0.743 39.206 38.460 0.005 0.000 1.200 56 Y HN 0.481 nan 8.280 nan 0.000 0.472 57 L N 3.284 124.562 121.223 0.092 0.000 2.490 57 L HA 0.495 4.835 4.340 -0.000 0.000 0.274 57 L C -0.129 176.849 176.870 0.180 0.000 1.201 57 L CA 0.381 55.238 54.840 0.028 0.000 0.869 57 L CB -0.399 41.579 42.059 -0.136 0.000 1.123 57 L HN 0.764 nan 8.230 nan 0.000 0.484 58 A N 6.122 128.920 122.820 -0.038 0.000 2.609 58 A HA 0.758 5.077 4.320 -0.000 0.000 0.291 58 A C -1.258 176.361 177.584 0.058 0.000 1.096 58 A CA -0.678 51.290 52.037 -0.115 0.000 0.684 58 A CB 1.408 19.994 19.000 -0.689 0.000 1.282 58 A HN 0.734 nan 8.150 nan 0.000 0.412 59 M N 2.152 121.922 119.600 0.283 0.000 2.263 59 M HA 0.424 4.904 4.480 -0.000 0.000 0.295 59 M C -1.267 175.358 176.300 0.542 0.000 1.028 59 M CA -0.584 54.989 55.300 0.456 0.000 0.921 59 M CB 1.456 34.327 32.600 0.452 0.000 1.601 59 M HN 0.974 nan 8.290 nan 0.000 0.440 60 D N 2.274 122.972 120.400 0.497 0.000 2.433 60 D HA 0.175 4.815 4.640 -0.000 0.000 0.255 60 D C 0.971 177.473 176.300 0.336 0.000 1.226 60 D CA 0.024 54.218 54.000 0.324 0.000 1.015 60 D CB 0.330 41.159 40.800 0.048 0.000 1.091 60 D HN 0.702 nan 8.370 nan 0.000 0.527 61 T N -3.639 111.076 114.554 0.267 0.000 3.025 61 T HA -0.103 4.246 4.350 -0.000 0.000 0.270 61 T C 0.615 175.465 174.700 0.251 0.000 1.126 61 T CA 0.775 63.029 62.100 0.258 0.000 1.105 61 T CB -0.256 68.734 68.868 0.202 0.000 0.884 61 T HN 0.364 nan 8.240 nan 0.000 0.522 62 D N 0.893 121.385 120.400 0.154 0.000 2.349 62 D HA 0.245 4.885 4.640 -0.000 0.000 0.214 62 D C 1.659 177.807 176.300 -0.252 0.000 1.063 62 D CA 0.700 54.718 54.000 0.031 0.000 0.847 62 D CB 0.263 41.062 40.800 -0.003 0.000 0.933 62 D HN 0.598 nan 8.370 nan 0.000 0.513 63 G N 1.321 109.965 108.800 -0.261 0.000 2.157 63 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.248 63 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.248 63 G C 0.167 174.963 174.900 -0.172 0.000 0.979 63 G CA -0.170 44.576 45.100 -0.589 0.000 0.650 63 G HN 0.322 nan 8.290 nan 0.000 0.529 64 L N 1.121 122.337 121.223 -0.012 0.000 2.305 64 L HA 0.591 4.931 4.340 -0.000 0.000 0.281 64 L C 1.019 178.014 176.870 0.208 0.000 1.085 64 L CA -0.768 54.112 54.840 0.066 0.000 0.813 64 L CB 0.781 42.871 42.059 0.051 0.000 1.157 64 L HN 0.154 nan 8.230 nan 0.000 0.436 65 L N 5.506 126.838 121.223 0.182 0.000 2.380 65 L HA 0.271 4.611 4.340 -0.000 0.000 0.273 65 L C -0.659 176.377 176.870 0.277 0.000 1.138 65 L CA -0.101 54.869 54.840 0.218 0.000 0.832 65 L CB 0.195 42.326 42.059 0.121 0.000 1.124 65 L HN 0.561 nan 8.230 nan 0.000 0.454 66 Y N 0.398 120.762 120.300 0.107 0.000 2.625 66 Y HA 0.763 5.312 4.550 -0.000 0.000 0.338 66 Y C -0.237 175.722 175.900 0.100 0.000 1.123 66 Y CA -1.346 56.804 58.100 0.085 0.000 1.046 66 Y CB 1.549 40.057 38.460 0.080 0.000 1.299 66 Y HN 0.448 nan 8.280 nan 0.000 0.464 67 G N 1.345 110.189 108.800 0.074 0.000 2.347 67 G HA2 0.430 4.390 3.960 -0.000 0.000 0.314 67 G HA3 0.430 4.390 3.960 -0.000 0.000 0.314 67 G C -1.187 173.757 174.900 0.074 0.000 1.126 67 G CA -0.666 44.432 45.100 -0.002 0.000 0.929 67 G HN 0.664 nan 8.290 nan 0.000 0.441 68 S N 1.719 117.412 115.700 -0.011 0.000 2.525 68 S HA 0.177 4.647 4.470 -0.000 0.000 0.278 68 S C 1.240 175.954 174.600 0.189 0.000 1.234 68 S CA -0.486 57.793 58.200 0.131 0.000 1.058 68 S CB 1.505 64.734 63.200 0.049 0.000 0.983 68 S HN 0.641 nan 8.310 nan 0.000 0.495 69 Q N 1.620 121.522 119.800 0.169 0.000 2.311 69 Q HA 0.055 4.395 4.340 -0.000 0.000 0.203 69 Q C 0.483 176.583 176.000 0.167 0.000 0.954 69 Q CA 0.829 56.718 55.803 0.143 0.000 0.885 69 Q CB 0.296 29.094 28.738 0.100 0.000 0.963 69 Q HN 0.848 nan 8.270 nan 0.000 0.471 70 T N -2.259 112.376 114.554 0.135 0.000 2.909 70 T HA 0.499 4.848 4.350 -0.000 0.000 0.299 70 T C -2.890 171.705 174.700 -0.174 0.000 1.073 70 T CA -2.298 59.823 62.100 0.034 0.000 0.999 70 T CB 2.257 71.128 68.868 0.005 0.000 1.098 70 T HN -0.230 nan 8.240 nan 0.000 0.477 71 P HA 0.308 nan 4.420 nan 0.000 0.272 71 P C -0.850 176.280 177.300 -0.283 0.000 1.223 71 P CA -0.194 62.440 63.100 -0.777 0.000 0.784 71 P CB 0.623 31.659 31.700 -1.106 0.000 0.923 72 N N -0.626 117.987 118.700 -0.144 0.000 3.339 72 N HA 0.031 4.771 4.740 -0.000 0.000 0.275 72 N C 0.578 176.091 175.510 0.006 0.000 1.514 72 N CA -0.782 52.247 53.050 -0.035 0.000 0.879 72 N CB 0.623 39.109 38.487 -0.001 0.000 1.557 72 N HN 0.323 nan 8.380 nan 0.000 0.524 73 E N -0.038 120.153 120.200 -0.014 0.000 2.265 73 E HA -0.166 4.184 4.350 -0.000 0.000 0.196 73 E C 0.659 177.202 176.600 -0.095 0.000 0.996 73 E CA 1.348 57.714 56.400 -0.056 0.000 0.832 73 E CB -0.257 29.399 29.700 -0.073 0.000 0.756 73 E HN 0.574 nan 8.360 nan 0.000 0.491 74 E N -0.196 119.983 120.200 -0.036 0.000 2.481 74 E HA 0.001 4.351 4.350 -0.000 0.000 0.195 74 E C 1.057 177.596 176.600 -0.102 0.000 1.047 74 E CA 0.356 56.740 56.400 -0.026 0.000 0.867 74 E CB 0.159 29.958 29.700 0.166 0.000 0.858 74 E HN 0.371 nan 8.360 nan 0.000 0.513 75 C N 0.935 120.204 119.300 -0.051 0.000 2.697 75 C HA 0.183 4.643 4.460 -0.000 0.000 0.267 75 C C 0.517 175.488 174.990 -0.031 0.000 1.278 75 C CA -0.535 58.530 59.018 0.079 0.000 1.708 75 C CB -0.567 27.302 27.740 0.215 0.000 1.860 75 C HN 0.235 nan 8.230 nan 0.000 0.589 76 L N 0.801 121.824 121.223 -0.333 0.000 2.325 76 L HA 0.574 4.914 4.340 -0.000 0.000 0.279 76 L C -0.575 175.952 176.870 -0.572 0.000 1.054 76 L CA 0.007 54.597 54.840 -0.416 0.000 0.804 76 L CB 0.446 42.278 42.059 -0.379 0.000 1.200 76 L HN 0.132 nan 8.230 nan 0.000 0.436 77 F N 2.888 122.789 119.950 -0.081 0.000 2.578 77 F HA 0.484 5.011 4.527 -0.000 0.000 0.311 77 F C -0.224 175.604 175.800 0.047 0.000 1.094 77 F CA -0.644 57.376 58.000 0.032 0.000 0.923 77 F CB 1.679 40.744 39.000 0.109 0.000 1.230 77 F HN 0.097 nan 8.300 nan 0.000 0.450 78 L N 2.383 123.737 121.223 0.217 0.000 2.264 78 L HA 0.426 4.766 4.340 -0.000 0.000 0.289 78 L C -0.168 176.806 176.870 0.174 0.000 1.044 78 L CA -0.417 54.497 54.840 0.124 0.000 0.807 78 L CB 1.409 43.492 42.059 0.040 0.000 1.192 78 L HN 0.643 nan 8.230 nan 0.000 0.425 79 E N 4.729 125.010 120.200 0.135 0.000 2.175 79 E HA 0.403 4.752 4.350 -0.000 0.000 0.278 79 E C -0.991 175.588 176.600 -0.036 0.000 0.969 79 E CA -0.795 55.622 56.400 0.028 0.000 0.796 79 E CB 1.011 30.802 29.700 0.152 0.000 1.104 79 E HN 0.432 nan 8.360 nan 0.000 0.395 80 R N 3.845 124.280 120.500 -0.109 0.000 2.686 80 R HA 0.377 4.717 4.340 -0.000 0.000 0.286 80 R C -0.687 175.589 176.300 -0.039 0.000 0.969 80 R CA -0.938 55.142 56.100 -0.032 0.000 0.898 80 R CB 1.394 31.708 30.300 0.022 0.000 1.183 80 R HN 0.647 nan 8.270 nan 0.000 0.456 81 L N 3.174 124.393 121.223 -0.007 0.000 2.281 81 L HA 0.219 4.558 4.340 -0.000 0.000 0.285 81 L C 0.022 176.910 176.870 0.030 0.000 1.074 81 L CA -0.050 54.792 54.840 0.003 0.000 0.817 81 L CB 0.776 42.829 42.059 -0.010 0.000 1.168 81 L HN 0.455 nan 8.230 nan 0.000 0.434 82 E N 2.988 123.226 120.200 0.064 0.000 2.284 82 E HA 0.150 4.499 4.350 -0.000 0.000 0.255 82 E C 0.407 177.047 176.600 0.068 0.000 1.052 82 E CA -0.678 55.781 56.400 0.098 0.000 0.904 82 E CB 0.798 30.583 29.700 0.143 0.000 1.217 82 E HN 0.467 nan 8.360 nan 0.000 0.438 83 E N 1.229 121.475 120.200 0.077 0.000 2.017 83 E HA -0.218 4.131 4.350 -0.000 0.000 0.220 83 E C 0.462 177.102 176.600 0.067 0.000 1.032 83 E CA 1.583 58.017 56.400 0.056 0.000 0.888 83 E CB -0.522 29.212 29.700 0.056 0.000 0.801 83 E HN 0.434 nan 8.360 nan 0.000 0.503 84 N N -0.141 118.675 118.700 0.194 0.000 2.623 84 N HA 0.030 4.770 4.740 -0.000 0.000 0.263 84 N C -0.742 175.018 175.510 0.416 0.000 1.218 84 N CA 0.221 53.465 53.050 0.323 0.000 0.949 84 N CB -0.101 38.604 38.487 0.364 0.000 1.270 84 N HN 0.280 nan 8.380 nan 0.000 0.507 85 H N -3.566 115.567 119.070 0.105 0.000 3.636 85 H HA -0.218 4.337 4.556 -0.000 0.000 0.179 85 H C -0.750 174.555 175.328 -0.038 0.000 0.968 85 H CA 0.616 56.672 56.048 0.013 0.000 1.220 85 H CB -2.038 27.697 29.762 -0.045 0.000 1.023 85 H HN 0.376 nan 8.280 nan 0.000 0.366 86 Y N 1.529 121.908 120.300 0.132 0.000 2.411 86 Y HA 0.245 4.795 4.550 -0.000 0.000 0.333 86 Y C 1.197 177.144 175.900 0.079 0.000 1.186 86 Y CA 0.017 58.185 58.100 0.114 0.000 1.381 86 Y CB 0.498 38.996 38.460 0.064 0.000 1.273 86 Y HN 0.177 nan 8.280 nan 0.000 0.546 87 N N 0.365 119.205 118.700 0.234 0.000 2.459 87 N HA 0.385 5.125 4.740 -0.000 0.000 0.288 87 N C -0.483 175.030 175.510 0.006 0.000 1.186 87 N CA -0.509 52.558 53.050 0.028 0.000 0.917 87 N CB 1.675 40.075 38.487 -0.146 0.000 1.219 87 N HN 0.643 nan 8.380 nan 0.000 0.525 88 T N -2.136 112.332 114.554 -0.144 0.000 2.942 88 T HA 0.666 5.016 4.350 -0.000 0.000 0.289 88 T C -1.121 173.374 174.700 -0.340 0.000 1.044 88 T CA -0.539 61.559 62.100 -0.004 0.000 1.023 88 T CB 0.862 69.911 68.868 0.302 0.000 1.123 88 T HN 0.364 nan 8.240 nan 0.000 0.512 89 Y N 0.740 121.285 120.300 0.408 0.000 2.333 89 Y HA 0.544 5.093 4.550 -0.000 0.000 0.324 89 Y C -0.289 175.853 175.900 0.404 0.000 1.033 89 Y CA -1.103 57.168 58.100 0.285 0.000 1.224 89 Y CB 1.468 39.924 38.460 -0.006 0.000 1.120 89 Y HN 0.831 nan 8.280 nan 0.000 0.457 90 I N 2.458 123.261 120.570 0.388 0.000 2.460 90 I HA 0.515 4.684 4.170 -0.000 0.000 0.298 90 I C -0.002 176.255 176.117 0.232 0.000 0.989 90 I CA -0.490 60.899 61.300 0.150 0.000 1.173 90 I CB 1.402 39.232 38.000 -0.284 0.000 1.338 90 I HN 0.572 nan 8.210 nan 0.000 0.456 91 S N 6.704 122.512 115.700 0.181 0.000 2.498 91 S HA 0.045 4.514 4.470 -0.000 0.000 0.281 91 S C 1.115 175.624 174.600 -0.151 0.000 1.265 91 S CA -0.042 58.103 58.200 -0.092 0.000 1.071 91 S CB 0.692 63.956 63.200 0.108 0.000 0.894 91 S HN 0.917 nan 8.310 nan 0.000 0.491 92 K N 4.262 124.507 120.400 -0.260 0.000 2.009 92 K HA -0.173 4.147 4.320 -0.000 0.000 0.210 92 K C 2.046 178.503 176.600 -0.239 0.000 1.049 92 K CA 1.692 57.853 56.287 -0.210 0.000 0.929 92 K CB -0.334 32.034 32.500 -0.219 0.000 0.714 92 K HN 0.781 nan 8.250 nan 0.000 0.440 93 K N -0.405 119.803 120.400 -0.319 0.000 2.211 93 K HA -0.154 4.166 4.320 -0.000 0.000 0.204 93 K C 0.400 176.633 176.600 -0.611 0.000 1.047 93 K CA 1.273 57.293 56.287 -0.445 0.000 0.935 93 K CB 0.039 32.222 32.500 -0.528 0.000 0.728 93 K HN 0.385 nan 8.250 nan 0.000 0.452 94 H N -1.453 117.482 119.070 -0.226 0.000 2.562 94 H HA 0.237 4.793 4.556 -0.000 0.000 0.249 94 H C 0.727 175.861 175.328 -0.324 0.000 1.195 94 H CA 0.271 56.095 56.048 -0.374 0.000 0.938 94 H CB 0.965 30.367 29.762 -0.601 0.000 1.891 94 H HN 0.190 nan 8.280 nan 0.000 0.595 95 A N 1.389 124.109 122.820 -0.166 0.000 2.019 95 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 95 A C 2.306 179.798 177.584 -0.154 0.000 1.164 95 A CA 1.395 53.341 52.037 -0.152 0.000 0.644 95 A CB -0.036 18.884 19.000 -0.132 0.000 0.805 95 A HN 0.469 nan 8.150 nan 0.000 0.449 96 E N 0.786 120.890 120.200 -0.159 0.000 2.204 96 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 96 E C 1.329 177.852 176.600 -0.128 0.000 0.990 96 E CA 1.526 57.849 56.400 -0.128 0.000 0.821 96 E CB -0.307 29.323 29.700 -0.117 0.000 0.750 96 E HN 0.652 nan 8.360 nan 0.000 0.477 97 K N 0.148 120.420 120.400 -0.214 0.000 2.356 97 K HA 0.104 4.424 4.320 -0.000 0.000 0.195 97 K C -0.128 176.452 176.600 -0.033 0.000 1.037 97 K CA 0.458 56.618 56.287 -0.212 0.000 1.014 97 K CB 0.109 32.206 32.500 -0.671 0.000 0.815 97 K HN 0.130 nan 8.250 nan 0.000 0.507 98 N N -0.296 118.353 118.700 -0.084 0.000 2.815 98 N HA -0.136 4.604 4.740 -0.000 0.000 0.248 98 N C -1.391 174.113 175.510 -0.009 0.000 1.110 98 N CA -0.096 52.891 53.050 -0.106 0.000 0.699 98 N CB -0.723 37.792 38.487 0.048 0.000 1.040 98 N HN 0.185 nan 8.380 nan 0.000 0.555 99 W N 0.940 122.156 121.300 -0.140 0.000 2.322 99 W HA 0.476 5.136 4.660 -0.000 0.000 0.307 99 W C 0.265 176.768 176.519 -0.026 0.000 1.220 99 W CA -0.268 57.080 57.345 0.005 0.000 1.210 99 W CB -0.182 29.313 29.460 0.057 0.000 1.223 99 W HN -0.011 nan 8.180 nan 0.000 0.511 100 F N 1.362 121.537 119.950 0.376 0.000 2.507 100 F HA 0.417 4.943 4.527 -0.000 0.000 0.327 100 F C 0.402 176.384 175.800 0.303 0.000 1.068 100 F CA -1.328 56.874 58.000 0.336 0.000 0.965 100 F CB 0.720 39.887 39.000 0.277 0.000 1.192 100 F HN -0.268 nan 8.300 nan 0.000 0.476 101 V N 2.093 122.309 119.914 0.504 0.000 2.540 101 V HA 0.430 4.550 4.120 -0.000 0.000 0.297 101 V C 0.473 176.847 176.094 0.466 0.000 1.024 101 V CA 0.468 62.954 62.300 0.310 0.000 1.105 101 V CB -0.005 31.799 31.823 -0.032 0.000 0.938 101 V HN 0.897 nan 8.190 nan 0.000 0.482 102 G N 4.658 113.682 108.800 0.373 0.000 2.720 102 G HA2 0.661 4.620 3.960 -0.000 0.000 0.295 102 G HA3 0.661 4.620 3.960 -0.000 0.000 0.295 102 G C -1.713 173.320 174.900 0.221 0.000 1.437 102 G CA -0.777 44.520 45.100 0.328 0.000 0.886 102 G HN 0.572 nan 8.290 nan 0.000 0.509 103 L N 1.140 122.438 121.223 0.124 0.000 2.386 103 L HA 0.486 4.826 4.340 -0.000 0.000 0.271 103 L C 0.429 177.276 176.870 -0.038 0.000 0.993 103 L CA -1.046 53.816 54.840 0.036 0.000 0.819 103 L CB 2.426 44.507 42.059 0.036 0.000 1.294 103 L HN 0.444 nan 8.230 nan 0.000 0.414 104 K N 1.506 121.877 120.400 -0.049 0.000 2.143 104 K HA 0.127 4.447 4.320 -0.000 0.000 0.239 104 K C 0.690 177.261 176.600 -0.049 0.000 1.048 104 K CA -0.426 55.829 56.287 -0.054 0.000 0.867 104 K CB 0.727 33.197 32.500 -0.051 0.000 1.088 104 K HN 0.489 nan 8.250 nan 0.000 0.510 105 K N 1.130 121.513 120.400 -0.027 0.000 2.288 105 K HA -0.107 4.213 4.320 -0.000 0.000 0.201 105 K C 1.205 177.854 176.600 0.082 0.000 1.048 105 K CA 1.087 57.386 56.287 0.021 0.000 0.956 105 K CB -0.206 32.290 32.500 -0.007 0.000 0.746 105 K HN 0.541 nan 8.250 nan 0.000 0.461 106 N N 0.331 119.029 118.700 -0.002 0.000 2.461 106 N HA -0.028 4.712 4.740 -0.000 0.000 0.188 106 N C 1.120 176.504 175.510 -0.210 0.000 1.134 106 N CA 0.990 54.026 53.050 -0.024 0.000 0.878 106 N CB 0.314 38.784 38.487 -0.028 0.000 0.972 106 N HN 0.261 nan 8.380 nan 0.000 0.456 107 G N -1.240 107.284 108.800 -0.461 0.000 2.195 107 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.246 107 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.246 107 G C 0.082 174.779 174.900 -0.339 0.000 0.984 107 G CA 0.274 44.858 45.100 -0.861 0.000 0.633 107 G HN 0.483 nan 8.290 nan 0.000 0.525 108 S N 0.295 115.882 115.700 -0.187 0.000 2.573 108 S HA 0.408 4.878 4.470 -0.000 0.000 0.277 108 S C 1.345 175.910 174.600 -0.060 0.000 1.346 108 S CA 0.215 58.358 58.200 -0.095 0.000 1.034 108 S CB 0.380 63.541 63.200 -0.065 0.000 0.879 108 S HN 1.410 nan 8.310 nan 0.000 0.528 109 C N 3.191 122.477 119.300 -0.022 0.000 2.536 109 C HA 0.576 5.036 4.460 -0.000 0.000 0.396 109 C C 0.176 175.167 174.990 0.000 0.000 1.279 109 C CA -1.136 57.889 59.018 0.011 0.000 2.148 109 C CB -0.593 27.168 27.740 0.036 0.000 2.584 109 C HN 0.800 nan 8.230 nan 0.000 0.579 110 K N 2.718 123.127 120.400 0.015 0.000 2.211 110 K HA 0.376 4.696 4.320 -0.000 0.000 0.275 110 K C 0.154 176.748 176.600 -0.010 0.000 1.024 110 K CA -0.228 56.057 56.287 -0.003 0.000 0.887 110 K CB 0.593 33.099 32.500 0.011 0.000 1.084 110 K HN 0.812 nan 8.250 nan 0.000 0.463 111 R N 1.367 121.826 120.500 -0.069 0.000 2.582 111 R HA 0.089 4.428 4.340 -0.000 0.000 0.271 111 R C 1.526 177.676 176.300 -0.250 0.000 1.078 111 R CA 0.103 56.112 56.100 -0.151 0.000 1.127 111 R CB 0.533 30.714 30.300 -0.199 0.000 1.038 111 R HN 0.920 nan 8.270 nan 0.000 0.500 112 G N 2.779 111.316 108.800 -0.437 0.000 2.574 112 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.220 112 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.220 112 G C -0.892 173.499 174.900 -0.849 0.000 1.173 112 G CA 0.696 45.390 45.100 -0.675 0.000 0.772 112 G HN 0.522 nan 8.290 nan 0.000 0.585 113 P HA 0.018 nan 4.420 nan 0.000 0.229 113 P C 1.258 178.500 177.300 -0.096 0.000 1.160 113 P CA 0.592 63.465 63.100 -0.379 0.000 0.777 113 P CB 0.173 31.748 31.700 -0.210 0.000 0.814 114 R N 0.061 120.483 120.500 -0.129 0.000 2.317 114 R HA 0.136 4.476 4.340 -0.000 0.000 0.208 114 R C 1.037 177.358 176.300 0.035 0.000 0.914 114 R CA 0.439 56.518 56.100 -0.034 0.000 1.060 114 R CB -0.885 29.382 30.300 -0.055 0.000 1.015 114 R HN 0.305 nan 8.270 nan 0.000 0.498 115 T N -1.622 112.989 114.554 0.096 0.000 2.943 115 T HA 0.416 4.765 4.350 -0.000 0.000 0.284 115 T C -0.267 174.648 174.700 0.359 0.000 1.015 115 T CA -0.542 61.682 62.100 0.206 0.000 1.042 115 T CB 2.421 71.487 68.868 0.330 0.000 1.055 115 T HN 0.273 nan 8.240 nan 0.000 0.500 116 H N 0.508 119.673 119.070 0.159 0.000 3.094 116 H HA 0.174 4.730 4.556 -0.000 0.000 0.346 116 H C -1.830 173.504 175.328 0.011 0.000 1.238 116 H CA -0.708 55.465 56.048 0.208 0.000 1.209 116 H CB 1.454 31.296 29.762 0.134 0.000 1.911 116 H HN 0.763 nan 8.280 nan 0.000 0.540 117 Y N 2.598 122.499 120.300 -0.666 0.000 2.717 117 Y HA 0.214 4.764 4.550 -0.000 0.000 0.330 117 Y C 1.355 176.959 175.900 -0.493 0.000 1.217 117 Y CA 2.691 60.420 58.100 -0.618 0.000 1.506 117 Y CB 0.077 38.341 38.460 -0.327 0.000 1.268 117 Y HN 0.951 nan 8.280 nan 0.000 0.561 118 G N 3.383 111.575 108.800 -1.013 0.000 2.253 118 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.209 118 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.209 118 G C 0.087 174.758 174.900 -0.382 0.000 0.997 118 G CA -0.081 44.660 45.100 -0.599 0.000 0.640 118 G HN 0.597 nan 8.290 nan 0.000 0.496 119 Q N 0.182 119.773 119.800 -0.348 0.000 2.354 119 Q HA 0.508 4.847 4.340 -0.000 0.000 0.244 119 Q C 1.017 176.823 176.000 -0.323 0.000 0.969 119 Q CA 0.020 55.669 55.803 -0.256 0.000 0.885 119 Q CB 0.832 29.459 28.738 -0.185 0.000 1.241 119 Q HN 0.339 nan 8.270 nan 0.000 0.461 120 K N 0.663 120.900 120.400 -0.272 0.000 2.314 120 K HA 0.023 4.343 4.320 -0.000 0.000 0.198 120 K C 1.739 178.149 176.600 -0.317 0.000 1.045 120 K CA 0.662 56.760 56.287 -0.315 0.000 0.988 120 K CB 0.144 32.481 32.500 -0.273 0.000 0.783 120 K HN 0.631 nan 8.250 nan 0.000 0.484 121 A N 2.034 124.711 122.820 -0.239 0.000 2.032 121 A HA -0.150 4.170 4.320 -0.000 0.000 0.221 121 A C 2.022 179.486 177.584 -0.202 0.000 1.165 121 A CA 1.388 53.307 52.037 -0.196 0.000 0.645 121 A CB -0.706 18.232 19.000 -0.103 0.000 0.807 121 A HN 0.504 nan 8.150 nan 0.000 0.453 122 I N -3.903 116.538 120.570 -0.215 0.000 3.956 122 I HA 0.370 4.540 4.170 -0.000 0.000 0.333 122 I C -0.245 175.844 176.117 -0.047 0.000 1.302 122 I CA -0.251 61.013 61.300 -0.059 0.000 1.122 122 I CB 0.105 37.922 38.000 -0.307 0.000 1.013 122 I HN -0.029 nan 8.210 nan 0.000 0.405 123 L N 2.263 123.305 121.223 -0.301 0.000 2.265 123 L HA 0.432 4.772 4.340 -0.000 0.000 0.288 123 L C -1.248 175.514 176.870 -0.181 0.000 1.058 123 L CA -0.264 54.473 54.840 -0.172 0.000 0.809 123 L CB 0.924 42.751 42.059 -0.386 0.000 1.179 123 L HN 0.056 nan 8.230 nan 0.000 0.429 124 F N 4.128 124.283 119.950 0.341 0.000 2.460 124 F HA 0.305 4.831 4.527 -0.000 0.000 0.341 124 F C -0.140 175.845 175.800 0.309 0.000 1.130 124 F CA -0.696 57.518 58.000 0.356 0.000 0.962 124 F CB 1.719 40.932 39.000 0.355 0.000 1.171 124 F HN 0.219 nan 8.300 nan 0.000 0.436 125 L N 7.737 129.142 121.223 0.304 0.000 2.342 125 L HA 0.467 4.807 4.340 -0.000 0.000 0.285 125 L C -2.305 174.658 176.870 0.156 0.000 1.095 125 L CA -2.315 52.486 54.840 -0.064 0.000 0.843 125 L CB 0.104 41.944 42.059 -0.364 0.000 1.201 125 L HN 0.194 nan 8.230 nan 0.000 0.445 126 P HA 0.065 nan 4.420 nan 0.000 0.276 126 P C -1.020 176.338 177.300 0.097 0.000 1.264 126 P CA -0.298 62.897 63.100 0.158 0.000 0.769 126 P CB 0.801 32.596 31.700 0.158 0.000 0.840 127 L N 7.102 128.392 121.223 0.111 0.000 2.335 127 L HA 0.348 4.688 4.340 -0.000 0.000 0.268 127 L C -2.030 174.856 176.870 0.027 0.000 1.037 127 L CA -2.569 52.305 54.840 0.058 0.000 0.895 127 L CB 0.641 42.750 42.059 0.083 0.000 1.266 127 L HN 0.189 nan 8.230 nan 0.000 0.439 128 P HA -0.043 nan 4.420 nan 0.000 0.258 128 P C -0.008 177.281 177.300 -0.019 0.000 1.187 128 P CA 0.151 63.252 63.100 0.002 0.000 0.767 128 P CB 0.763 32.465 31.700 0.004 0.000 0.770 129 V N 2.498 122.394 119.914 -0.030 0.000 2.427 129 V HA 0.410 4.529 4.120 -0.000 0.000 0.268 129 V C 0.042 176.111 176.094 -0.041 0.000 1.046 129 V CA 0.331 62.601 62.300 -0.050 0.000 0.970 129 V CB -0.475 31.304 31.823 -0.072 0.000 1.001 129 V HN 0.804 nan 8.190 nan 0.000 0.476 130 S N 0.000 115.676 115.700 -0.040 0.000 2.498 130 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 130 S CA 0.000 58.181 58.200 -0.033 0.000 1.107 130 S CB 0.000 63.180 63.200 -0.034 0.000 0.593 130 S HN 0.000 nan 8.310 nan 0.000 0.517