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 2owa_1_B DATA FIRST_RESID 12 DATA SEQUENCE VDEKGFVSDK LRDNFFQIVR NRPENRTCFD CESRNPTWLS LSFAVFICLN DATA SEQUENCE CSSDHRKMGV HISFVRSSDL DKFTPIQLVR MDIGGNGRAR NYFKQVLGVN DATA SEQUENCE FSPKTKEYAS SICGRQYKQI LDSEIS 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 12 V HA 0.000 nan 4.120 nan 0.000 0.244 12 V C 0.000 176.109 176.094 0.024 0.000 1.182 12 V CA 0.000 62.319 62.300 0.032 0.000 1.235 12 V CB 0.000 31.829 31.823 0.009 0.000 1.184 13 D N 3.195 123.623 120.400 0.046 0.000 2.414 13 D HA 0.180 4.819 4.640 -0.001 0.000 0.259 13 D C 1.322 177.611 176.300 -0.019 0.000 1.269 13 D CA 0.159 54.179 54.000 0.032 0.000 1.028 13 D CB 0.587 41.436 40.800 0.082 0.000 1.093 13 D HN 0.639 nan 8.370 nan 0.000 0.545 14 E N 0.307 120.495 120.200 -0.021 0.000 2.204 14 E HA -0.239 4.110 4.350 -0.001 0.000 0.195 14 E C 1.149 177.682 176.600 -0.112 0.000 0.990 14 E CA 1.164 57.534 56.400 -0.051 0.000 0.821 14 E CB -0.481 29.202 29.700 -0.028 0.000 0.750 14 E HN 0.586 nan 8.360 nan 0.000 0.477 15 K N 0.048 120.349 120.400 -0.164 0.000 2.459 15 K HA 0.118 4.438 4.320 -0.001 0.000 0.193 15 K C 0.894 177.127 176.600 -0.611 0.000 1.030 15 K CA 0.559 56.633 56.287 -0.356 0.000 1.026 15 K CB 0.241 32.517 32.500 -0.373 0.000 0.809 15 K HN 0.363 nan 8.250 nan 0.000 0.504 16 G N 1.213 109.764 108.800 -0.415 0.000 2.144 16 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.218 16 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.218 16 G C -0.291 174.469 174.900 -0.233 0.000 0.988 16 G CA -0.589 44.322 45.100 -0.316 0.000 0.659 16 G HN 0.099 nan 8.290 nan 0.000 0.522 17 F N 0.967 120.925 119.950 0.013 0.000 2.394 17 F HA 0.611 5.137 4.527 -0.001 0.000 0.340 17 F C 1.235 177.056 175.800 0.036 0.000 1.105 17 F CA -1.072 56.947 58.000 0.031 0.000 1.124 17 F CB 1.260 40.280 39.000 0.034 0.000 1.145 17 F HN 0.336 nan 8.300 nan 0.000 0.505 18 V N 0.696 120.766 119.914 0.260 0.000 3.287 18 V HA 0.327 4.446 4.120 -0.001 0.000 0.306 18 V C 0.454 176.637 176.094 0.148 0.000 1.103 18 V CA -0.915 61.473 62.300 0.147 0.000 1.159 18 V CB 0.362 32.236 31.823 0.085 0.000 1.036 18 V HN 0.893 nan 8.190 nan 0.000 0.487 19 S N 1.342 117.101 115.700 0.098 0.000 2.589 19 S HA 0.099 4.568 4.470 -0.001 0.000 0.265 19 S C 0.600 175.254 174.600 0.090 0.000 1.342 19 S CA 0.297 58.548 58.200 0.086 0.000 1.005 19 S CB 0.622 63.858 63.200 0.061 0.000 0.909 19 S HN 0.836 nan 8.310 nan 0.000 0.555 20 D N 0.575 121.021 120.400 0.076 0.000 2.178 20 D HA -0.091 4.548 4.640 -0.001 0.000 0.202 20 D C 1.726 178.073 176.300 0.078 0.000 0.974 20 D CA 1.117 55.163 54.000 0.077 0.000 0.841 20 D CB -0.198 40.634 40.800 0.053 0.000 0.953 20 D HN 0.707 nan 8.370 nan 0.000 0.478 21 K N 0.577 121.014 120.400 0.062 0.000 2.025 21 K HA -0.130 4.190 4.320 -0.001 0.000 0.207 21 K C 2.105 178.742 176.600 0.061 0.000 1.049 21 K CA 0.482 56.802 56.287 0.055 0.000 0.933 21 K CB -0.205 32.320 32.500 0.041 0.000 0.714 21 K HN 0.012 nan 8.250 nan 0.000 0.438 22 L N 2.431 123.689 121.223 0.058 0.000 1.989 22 L HA -0.193 4.147 4.340 -0.001 0.000 0.211 22 L C 2.688 179.600 176.870 0.070 0.000 1.071 22 L CA 1.827 56.697 54.840 0.051 0.000 0.749 22 L CB -0.835 41.242 42.059 0.029 0.000 0.890 22 L HN 0.220 nan 8.230 nan 0.000 0.431 23 R N -0.569 119.987 120.500 0.092 0.000 2.094 23 R HA -0.217 4.123 4.340 -0.001 0.000 0.239 23 R C 1.905 178.344 176.300 0.231 0.000 1.137 23 R CA 2.251 58.441 56.100 0.149 0.000 0.943 23 R CB -0.606 29.837 30.300 0.239 0.000 0.850 23 R HN 0.428 nan 8.270 nan 0.000 0.433 24 D N 0.331 120.836 120.400 0.175 0.000 2.097 24 D HA -0.133 4.507 4.640 -0.001 0.000 0.195 24 D C 1.706 178.075 176.300 0.115 0.000 0.989 24 D CA 1.096 55.187 54.000 0.151 0.000 0.827 24 D CB -0.531 40.323 40.800 0.090 0.000 0.966 24 D HN 0.295 nan 8.370 nan 0.000 0.456 25 N N 0.216 118.966 118.700 0.085 0.000 2.069 25 N HA -0.157 4.582 4.740 -0.001 0.000 0.191 25 N C 1.711 177.242 175.510 0.034 0.000 1.031 25 N CA 0.482 53.562 53.050 0.051 0.000 0.852 25 N CB -0.647 37.867 38.487 0.045 0.000 1.018 25 N HN 0.213 nan 8.380 nan 0.000 0.423 26 F N 0.776 120.656 119.950 -0.117 0.000 2.075 26 F HA -0.120 4.406 4.527 -0.001 0.000 0.297 26 F C 1.885 177.530 175.800 -0.258 0.000 1.113 26 F CA 1.320 59.173 58.000 -0.244 0.000 1.218 26 F CB -0.423 38.328 39.000 -0.416 0.000 0.984 26 F HN -0.130 nan 8.300 nan 0.000 0.472 27 F N 0.978 120.901 119.950 -0.046 0.000 2.259 27 F HA -0.115 4.411 4.527 -0.001 0.000 0.298 27 F C 2.476 178.153 175.800 -0.204 0.000 1.088 27 F CA 1.276 59.182 58.000 -0.156 0.000 1.358 27 F CB -1.148 37.849 39.000 -0.005 0.000 1.040 27 F HN 0.062 nan 8.300 nan 0.000 0.505 28 Q N 0.206 120.018 119.800 0.019 0.000 2.077 28 Q HA -0.219 4.120 4.340 -0.001 0.000 0.206 28 Q C 2.304 178.237 176.000 -0.112 0.000 0.989 28 Q CA 2.011 57.791 55.803 -0.039 0.000 0.853 28 Q CB -0.399 28.328 28.738 -0.019 0.000 0.907 28 Q HN 0.441 nan 8.270 nan 0.000 0.418 29 I N 0.213 120.680 120.570 -0.171 0.000 2.133 29 I HA -0.218 3.952 4.170 -0.001 0.000 0.238 29 I C 2.455 178.417 176.117 -0.258 0.000 1.074 29 I CA 1.129 62.308 61.300 -0.201 0.000 1.342 29 I CB -0.523 37.353 38.000 -0.206 0.000 1.053 29 I HN 0.151 nan 8.210 nan 0.000 0.404 30 V N -0.904 118.761 119.914 -0.415 0.000 2.626 30 V HA -0.125 3.994 4.120 -0.001 0.000 0.252 30 V C 2.311 178.213 176.094 -0.320 0.000 1.067 30 V CA 1.288 63.373 62.300 -0.359 0.000 1.081 30 V CB -0.870 30.688 31.823 -0.442 0.000 0.686 30 V HN 0.324 nan 8.190 nan 0.000 0.468 31 R N 0.574 120.859 120.500 -0.359 0.000 2.285 31 R HA -0.028 4.312 4.340 -0.001 0.000 0.213 31 R C 1.821 177.963 176.300 -0.264 0.000 1.068 31 R CA 1.316 57.144 56.100 -0.453 0.000 1.004 31 R CB -0.552 29.525 30.300 -0.371 0.000 0.873 31 R HN 0.606 nan 8.270 nan 0.000 0.467 32 N N 0.718 119.305 118.700 -0.188 0.000 2.446 32 N HA -0.024 4.716 4.740 -0.001 0.000 0.179 32 N C -0.181 175.271 175.510 -0.097 0.000 1.054 32 N CA 0.170 53.147 53.050 -0.122 0.000 0.905 32 N CB 0.294 38.721 38.487 -0.099 0.000 0.973 32 N HN 0.010 nan 8.380 nan 0.000 0.448 33 R N 1.015 121.452 120.500 -0.105 0.000 2.522 33 R HA 0.021 4.360 4.340 -0.001 0.000 0.284 33 R C -1.529 174.751 176.300 -0.033 0.000 1.032 33 R CA -1.008 55.059 56.100 -0.054 0.000 1.049 33 R CB 0.255 30.536 30.300 -0.032 0.000 0.956 33 R HN 0.223 nan 8.270 nan 0.000 0.422 34 P HA -0.201 nan 4.420 nan 0.000 0.217 34 P C 0.696 178.010 177.300 0.023 0.000 1.148 34 P CA 1.294 64.395 63.100 0.001 0.000 0.828 34 P CB 0.322 32.027 31.700 0.008 0.000 0.783 35 E N -0.670 119.559 120.200 0.049 0.000 2.418 35 E HA -0.060 4.290 4.350 -0.001 0.000 0.197 35 E C 1.092 177.763 176.600 0.119 0.000 1.026 35 E CA 0.493 56.949 56.400 0.092 0.000 0.862 35 E CB -0.590 29.184 29.700 0.123 0.000 0.799 35 E HN 0.118 nan 8.360 nan 0.000 0.518 36 N N -0.196 118.540 118.700 0.059 0.000 2.268 36 N HA 0.085 4.824 4.740 -0.001 0.000 0.204 36 N C 0.654 176.142 175.510 -0.035 0.000 1.124 36 N CA 0.100 53.164 53.050 0.023 0.000 0.838 36 N CB 0.355 38.731 38.487 -0.186 0.000 0.994 36 N HN 0.121 nan 8.380 nan 0.000 0.489 37 R N -0.175 120.326 120.500 0.001 0.000 2.210 37 R HA 0.043 4.382 4.340 -0.001 0.000 0.203 37 R C 0.689 177.001 176.300 0.020 0.000 1.010 37 R CA 0.710 56.803 56.100 -0.012 0.000 1.008 37 R CB 0.256 30.551 30.300 -0.008 0.000 0.923 37 R HN 0.183 nan 8.270 nan 0.000 0.469 38 T N -3.398 111.189 114.554 0.054 0.000 2.916 38 T HA 0.235 4.585 4.350 -0.001 0.000 0.292 38 T C -0.017 174.758 174.700 0.125 0.000 1.064 38 T CA -1.049 61.091 62.100 0.067 0.000 1.011 38 T CB 1.801 70.691 68.868 0.037 0.000 1.152 38 T HN 0.119 nan 8.240 nan 0.000 0.510 39 C N 3.040 122.413 119.300 0.122 0.000 2.642 39 C HA 0.265 4.724 4.460 -0.001 0.000 0.420 39 C C 1.834 176.939 174.990 0.192 0.000 1.349 39 C CA -0.420 58.705 59.018 0.179 0.000 1.821 39 C CB -1.854 25.966 27.740 0.133 0.000 2.637 39 C HN 0.890 nan 8.230 nan 0.000 0.605 40 F N 3.069 123.096 119.950 0.129 0.000 2.202 40 F HA -0.058 4.468 4.527 -0.001 0.000 0.301 40 F C 1.722 177.546 175.800 0.039 0.000 1.082 40 F CA 2.387 60.447 58.000 0.101 0.000 1.313 40 F CB 0.057 39.139 39.000 0.137 0.000 1.024 40 F HN 0.694 nan 8.300 nan 0.000 0.495 41 D N -1.353 119.134 120.400 0.144 0.000 2.262 41 D HA -0.018 4.621 4.640 -0.001 0.000 0.212 41 D C 1.937 178.206 176.300 -0.051 0.000 0.964 41 D CA 1.448 55.477 54.000 0.049 0.000 0.875 41 D CB -0.420 40.528 40.800 0.246 0.000 0.996 41 D HN 0.445 nan 8.370 nan 0.000 0.497 42 C N -0.821 118.473 119.300 -0.009 0.000 3.642 42 C HA 0.437 4.896 4.460 -0.001 0.000 0.305 42 C C 0.611 175.583 174.990 -0.030 0.000 1.492 42 C CA -0.567 58.432 59.018 -0.031 0.000 1.809 42 C CB -0.538 27.200 27.740 -0.003 0.000 2.639 42 C HN 0.186 nan 8.230 nan 0.000 0.672 43 E N 1.717 121.905 120.200 -0.020 0.000 2.883 43 E HA -0.224 4.126 4.350 -0.001 0.000 0.271 43 E C 0.525 177.130 176.600 0.008 0.000 1.049 43 E CA 0.815 57.210 56.400 -0.009 0.000 0.817 43 E CB -1.600 28.079 29.700 -0.036 0.000 1.407 43 E HN 0.976 nan 8.360 nan 0.000 0.434 44 S N 0.794 116.507 115.700 0.022 0.000 2.579 44 S HA 0.245 4.714 4.470 -0.001 0.000 0.275 44 S C 0.548 175.171 174.600 0.038 0.000 1.345 44 S CA -0.360 57.855 58.200 0.027 0.000 1.031 44 S CB 0.962 64.180 63.200 0.030 0.000 0.892 44 S HN 0.364 nan 8.310 nan 0.000 0.529 45 R N 1.838 122.356 120.500 0.030 0.000 2.679 45 R HA 0.293 4.632 4.340 -0.001 0.000 0.269 45 R C 0.127 176.449 176.300 0.037 0.000 1.076 45 R CA -0.162 55.954 56.100 0.027 0.000 1.160 45 R CB -0.307 30.003 30.300 0.016 0.000 1.054 45 R HN 0.751 nan 8.270 nan 0.000 0.507 46 N N 0.775 119.490 118.700 0.025 0.000 2.669 46 N HA -0.103 4.636 4.740 -0.001 0.000 0.266 46 N C -2.280 173.265 175.510 0.058 0.000 1.024 46 N CA 0.443 53.505 53.050 0.021 0.000 0.766 46 N CB -0.341 38.154 38.487 0.013 0.000 0.898 46 N HN 0.632 nan 8.380 nan 0.000 0.548 47 P HA 0.078 nan 4.420 nan 0.000 0.270 47 P C 0.638 178.054 177.300 0.194 0.000 1.242 47 P CA 0.029 63.232 63.100 0.172 0.000 0.768 47 P CB 0.829 32.666 31.700 0.227 0.000 0.820 48 T N -0.959 113.729 114.554 0.222 0.000 3.040 48 T HA 0.120 4.469 4.350 -0.001 0.000 0.250 48 T C 0.252 174.971 174.700 0.032 0.000 1.058 48 T CA -0.166 61.998 62.100 0.106 0.000 0.988 48 T CB -0.204 68.686 68.868 0.038 0.000 0.993 48 T HN 0.191 nan 8.240 nan 0.000 0.519 49 W N 1.715 123.059 121.300 0.074 0.000 2.367 49 W HA 0.677 5.336 4.660 -0.001 0.000 0.369 49 W C -0.583 175.966 176.519 0.050 0.000 1.276 49 W CA -1.171 56.200 57.345 0.043 0.000 1.415 49 W CB 0.870 30.339 29.460 0.015 0.000 1.306 49 W HN 0.215 nan 8.180 nan 0.000 0.669 50 L N -0.967 120.395 121.223 0.232 0.000 2.518 50 L HA 0.671 5.011 4.340 -0.001 0.000 0.257 50 L C -0.667 176.252 176.870 0.082 0.000 0.980 50 L CA -1.091 53.766 54.840 0.027 0.000 0.837 50 L CB 1.482 43.400 42.059 -0.235 0.000 1.410 50 L HN 0.187 nan 8.230 nan 0.000 0.410 51 S N 1.073 116.799 115.700 0.043 0.000 2.422 51 S HA 0.558 5.027 4.470 -0.001 0.000 0.308 51 S C 0.904 175.561 174.600 0.096 0.000 1.097 51 S CA -0.637 57.633 58.200 0.117 0.000 1.099 51 S CB 0.312 63.653 63.200 0.235 0.000 0.976 51 S HN 0.764 nan 8.310 nan 0.000 0.471 52 L N 4.217 125.538 121.223 0.163 0.000 2.191 52 L HA -0.077 4.262 4.340 -0.001 0.000 0.212 52 L C 2.589 179.438 176.870 -0.036 0.000 1.103 52 L CA 1.010 55.917 54.840 0.112 0.000 0.769 52 L CB -0.511 41.660 42.059 0.186 0.000 0.908 52 L HN 0.623 nan 8.230 nan 0.000 0.438 53 S N 0.016 115.626 115.700 -0.150 0.000 2.370 53 S HA -0.132 4.337 4.470 -0.001 0.000 0.226 53 S C 1.271 175.602 174.600 -0.449 0.000 1.033 53 S CA 1.496 59.429 58.200 -0.445 0.000 1.011 53 S CB -0.272 62.443 63.200 -0.809 0.000 0.852 53 S HN 0.363 nan 8.310 nan 0.000 0.457 54 F N 0.471 120.532 119.950 0.185 0.000 2.661 54 F HA 0.586 5.112 4.527 -0.001 0.000 0.306 54 F C 1.130 177.040 175.800 0.182 0.000 1.094 54 F CA -0.735 57.439 58.000 0.291 0.000 1.254 54 F CB -0.753 38.512 39.000 0.441 0.000 1.040 54 F HN 0.094 nan 8.300 nan 0.000 0.562 55 A N 1.170 124.078 122.820 0.147 0.000 2.409 55 A HA -0.069 4.250 4.320 -0.001 0.000 0.290 55 A C 0.266 177.856 177.584 0.010 0.000 1.440 55 A CA 0.828 52.895 52.037 0.052 0.000 0.775 55 A CB -2.402 16.631 19.000 0.055 0.000 1.069 55 A HN 0.583 nan 8.150 nan 0.000 0.389 56 V N -3.055 116.844 119.914 -0.025 0.000 2.769 56 V HA 0.915 5.035 4.120 -0.001 0.000 0.312 56 V C -0.021 175.993 176.094 -0.133 0.000 1.058 56 V CA -1.409 60.842 62.300 -0.082 0.000 0.952 56 V CB 1.658 33.309 31.823 -0.286 0.000 1.019 56 V HN 0.479 nan 8.190 nan 0.000 0.445 57 F N 4.509 124.559 119.950 0.166 0.000 2.411 57 F HA 0.764 5.290 4.527 -0.001 0.000 0.350 57 F C 0.418 176.334 175.800 0.194 0.000 1.114 57 F CA -0.474 57.627 58.000 0.169 0.000 1.135 57 F CB 1.319 40.406 39.000 0.145 0.000 1.120 57 F HN 0.639 nan 8.300 nan 0.000 0.495 58 I N 0.598 121.359 120.570 0.318 0.000 2.934 58 I HA 0.684 4.853 4.170 -0.001 0.000 0.306 58 I C -0.355 175.907 176.117 0.242 0.000 1.110 58 I CA -1.208 60.232 61.300 0.234 0.000 1.019 58 I CB 1.638 39.688 38.000 0.084 0.000 1.227 58 I HN 0.622 nan 8.210 nan 0.000 0.434 59 C N 2.500 121.898 119.300 0.163 0.000 2.480 59 C HA 0.416 4.876 4.460 -0.001 0.000 0.358 59 C C 1.879 176.866 174.990 -0.005 0.000 1.309 59 C CA -0.570 58.531 59.018 0.138 0.000 2.465 59 C CB 0.960 28.751 27.740 0.086 0.000 2.379 59 C HN 0.999 nan 8.230 nan 0.000 0.642 60 L N 1.829 123.014 121.223 -0.062 0.000 2.013 60 L HA -0.142 4.197 4.340 -0.001 0.000 0.212 60 L C 2.320 178.959 176.870 -0.385 0.000 1.073 60 L CA 2.659 57.213 54.840 -0.476 0.000 0.753 60 L CB -1.370 40.591 42.059 -0.164 0.000 0.890 60 L HN 0.950 nan 8.230 nan 0.000 0.432 61 N N -0.617 117.983 118.700 -0.167 0.000 2.043 61 N HA -0.211 4.528 4.740 -0.001 0.000 0.193 61 N C 1.869 177.324 175.510 -0.093 0.000 1.037 61 N CA 2.232 55.213 53.050 -0.115 0.000 0.851 61 N CB -0.852 37.605 38.487 -0.050 0.000 1.027 61 N HN 0.567 nan 8.380 nan 0.000 0.422 62 C N 0.142 119.420 119.300 -0.038 0.000 2.425 62 C HA -0.049 4.410 4.460 -0.001 0.000 0.277 62 C C 3.049 178.085 174.990 0.076 0.000 1.280 62 C CA 1.344 60.399 59.018 0.062 0.000 1.744 62 C CB -1.494 26.319 27.740 0.121 0.000 1.989 62 C HN 0.719 nan 8.230 nan 0.000 0.491 63 S N 1.080 116.705 115.700 -0.126 0.000 2.382 63 S HA -0.148 4.321 4.470 -0.001 0.000 0.228 63 S C 1.718 176.193 174.600 -0.210 0.000 1.027 63 S CA 1.907 59.977 58.200 -0.216 0.000 0.991 63 S CB -0.586 62.309 63.200 -0.510 0.000 0.823 63 S HN 0.618 nan 8.310 nan 0.000 0.469 64 S N 2.533 118.068 115.700 -0.275 0.000 2.353 64 S HA -0.145 4.325 4.470 -0.001 0.000 0.222 64 S C 1.609 176.160 174.600 -0.082 0.000 1.035 64 S CA 1.564 59.649 58.200 -0.192 0.000 1.025 64 S CB -0.745 62.346 63.200 -0.181 0.000 0.902 64 S HN 0.601 nan 8.310 nan 0.000 0.440 65 D N 0.483 120.861 120.400 -0.036 0.000 2.144 65 D HA -0.098 4.541 4.640 -0.001 0.000 0.199 65 D C 1.813 178.092 176.300 -0.034 0.000 0.984 65 D CA 1.010 54.992 54.000 -0.030 0.000 0.834 65 D CB -0.491 40.294 40.800 -0.025 0.000 0.955 65 D HN 0.523 nan 8.370 nan 0.000 0.465 66 H N 0.278 119.315 119.070 -0.055 0.000 2.321 66 H HA -0.101 4.455 4.556 -0.001 0.000 0.300 66 H C 2.374 177.674 175.328 -0.048 0.000 1.087 66 H CA 1.394 57.427 56.048 -0.026 0.000 1.319 66 H CB 0.167 29.947 29.762 0.029 0.000 1.379 66 H HN -0.041 nan 8.280 nan 0.000 0.501 67 R N 1.514 122.045 120.500 0.051 0.000 2.096 67 R HA -0.124 4.215 4.340 -0.001 0.000 0.240 67 R C 2.265 178.546 176.300 -0.031 0.000 1.139 67 R CA 1.840 57.930 56.100 -0.017 0.000 0.952 67 R CB -0.461 29.803 30.300 -0.060 0.000 0.854 67 R HN 0.467 nan 8.270 nan 0.000 0.436 68 K N -0.076 120.301 120.400 -0.038 0.000 2.286 68 K HA -0.096 4.223 4.320 -0.001 0.000 0.203 68 K C 2.150 178.726 176.600 -0.040 0.000 1.045 68 K CA 2.151 58.415 56.287 -0.038 0.000 0.935 68 K CB -0.236 32.238 32.500 -0.044 0.000 0.737 68 K HN 0.398 nan 8.250 nan 0.000 0.460 69 M N -0.307 119.255 119.600 -0.064 0.000 2.506 69 M HA 0.093 4.572 4.480 -0.001 0.000 0.260 69 M C 0.617 176.850 176.300 -0.111 0.000 1.104 69 M CA 0.426 55.673 55.300 -0.088 0.000 1.112 69 M CB 0.364 32.883 32.600 -0.136 0.000 1.401 69 M HN 0.185 nan 8.290 nan 0.000 0.473 70 G N 0.372 109.125 108.800 -0.079 0.000 2.697 70 G HA2 -0.110 3.849 3.960 -0.001 0.000 0.686 70 G HA3 -0.110 3.849 3.960 -0.001 0.000 0.686 70 G C 0.097 174.934 174.900 -0.104 0.000 1.179 70 G CA -0.534 44.542 45.100 -0.040 0.000 0.765 70 G HN 0.329 nan 8.290 nan 0.000 0.649 71 V N -0.855 119.112 119.914 0.089 0.000 2.594 71 V HA -0.140 3.979 4.120 -0.001 0.000 0.253 71 V C 2.327 178.534 176.094 0.189 0.000 1.069 71 V CA 2.544 64.941 62.300 0.161 0.000 1.082 71 V CB -0.930 31.057 31.823 0.274 0.000 0.680 71 V HN 1.267 nan 8.190 nan 0.000 0.469 72 H N -0.425 118.706 119.070 0.102 0.000 2.529 72 H HA 0.167 4.722 4.556 -0.001 0.000 0.277 72 H C 1.963 177.329 175.328 0.063 0.000 0.999 72 H CA 1.450 57.541 56.048 0.071 0.000 1.256 72 H CB -0.140 29.654 29.762 0.053 0.000 1.402 72 H HN 0.490 nan 8.280 nan 0.000 0.566 73 I N 0.108 120.418 120.570 -0.433 0.000 2.499 73 I HA -0.002 4.168 4.170 -0.001 0.000 0.243 73 I C 0.446 176.535 176.117 -0.047 0.000 1.085 73 I CA 0.415 61.594 61.300 -0.203 0.000 1.422 73 I CB 0.349 38.170 38.000 -0.298 0.000 1.165 73 I HN 0.079 nan 8.210 nan 0.000 0.440 74 S N 0.158 115.842 115.700 -0.026 0.000 2.776 74 S HA 0.349 4.818 4.470 -0.001 0.000 0.284 74 S C -1.115 173.555 174.600 0.116 0.000 1.160 74 S CA -0.526 57.730 58.200 0.094 0.000 1.051 74 S CB 0.610 64.027 63.200 0.362 0.000 1.037 74 S HN 0.131 nan 8.310 nan 0.000 0.485 75 F N 6.431 126.361 119.950 -0.033 0.000 2.375 75 F HA 0.612 5.139 4.527 -0.001 0.000 0.362 75 F C -0.468 175.357 175.800 0.042 0.000 1.129 75 F CA -0.264 57.734 58.000 -0.002 0.000 1.154 75 F CB 0.596 39.576 39.000 -0.033 0.000 1.205 75 F HN 0.312 nan 8.300 nan 0.000 0.513 76 V N 7.275 127.083 119.914 -0.177 0.000 2.435 76 V HA 0.617 4.736 4.120 -0.001 0.000 0.290 76 V C -0.299 175.804 176.094 0.015 0.000 1.030 76 V CA -0.627 61.690 62.300 0.027 0.000 0.881 76 V CB 1.550 33.424 31.823 0.085 0.000 0.983 76 V HN 0.587 nan 8.190 nan 0.000 0.445 77 R N 2.207 122.800 120.500 0.156 0.000 2.725 77 R HA 0.475 4.815 4.340 -0.001 0.000 0.277 77 R C -0.621 175.599 176.300 -0.134 0.000 0.987 77 R CA -0.631 55.465 56.100 -0.007 0.000 0.901 77 R CB 2.053 32.314 30.300 -0.066 0.000 1.207 77 R HN 0.657 nan 8.270 nan 0.000 0.463 78 S N 0.264 115.528 115.700 -0.726 0.000 2.489 78 S HA 0.070 4.539 4.470 -0.001 0.000 0.277 78 S C 1.215 175.569 174.600 -0.410 0.000 1.230 78 S CA -0.162 57.351 58.200 -1.145 0.000 1.053 78 S CB 0.670 62.889 63.200 -1.635 0.000 0.955 78 S HN 0.619 nan 8.310 nan 0.000 0.488 79 S N 3.360 118.786 115.700 -0.457 0.000 2.481 79 S HA -0.053 4.416 4.470 -0.001 0.000 0.231 79 S C 0.803 175.180 174.600 -0.370 0.000 0.996 79 S CA 0.736 58.502 58.200 -0.724 0.000 0.942 79 S CB -0.202 62.269 63.200 -1.215 0.000 0.768 79 S HN 0.776 nan 8.310 nan 0.000 0.520 80 D N 1.312 121.546 120.400 -0.277 0.000 2.262 80 D HA 0.223 4.862 4.640 -0.001 0.000 0.212 80 D C 1.738 177.973 176.300 -0.109 0.000 0.964 80 D CA 0.724 54.637 54.000 -0.145 0.000 0.875 80 D CB 0.016 40.732 40.800 -0.140 0.000 0.996 80 D HN 0.405 nan 8.370 nan 0.000 0.497 81 L N -0.049 121.058 121.223 -0.193 0.000 2.642 81 L HA 0.179 4.518 4.340 -0.001 0.000 0.233 81 L C 0.344 177.108 176.870 -0.177 0.000 1.077 81 L CA 0.117 54.852 54.840 -0.174 0.000 0.879 81 L CB 0.622 42.547 42.059 -0.223 0.000 1.151 81 L HN -0.252 nan 8.230 nan 0.000 0.495 82 D N 0.606 120.887 120.400 -0.198 0.000 2.277 82 D HA 0.272 4.911 4.640 -0.001 0.000 0.250 82 D C -0.091 176.031 176.300 -0.296 0.000 1.032 82 D CA -0.275 53.535 54.000 -0.317 0.000 0.947 82 D CB 1.533 42.029 40.800 -0.507 0.000 1.159 82 D HN -0.204 nan 8.370 nan 0.000 0.460 83 K N 0.839 120.889 120.400 -0.584 0.000 2.118 83 K HA 0.457 4.777 4.320 -0.001 0.000 0.264 83 K C -0.508 175.653 176.600 -0.731 0.000 1.000 83 K CA -0.346 55.513 56.287 -0.713 0.000 0.929 83 K CB 0.824 32.324 32.500 -1.667 0.000 1.021 83 K HN 0.296 nan 8.250 nan 0.000 0.463 84 F N -0.317 119.577 119.950 -0.094 0.000 2.565 84 F HA 0.194 4.720 4.527 -0.001 0.000 0.313 84 F C 0.844 176.812 175.800 0.279 0.000 1.091 84 F CA -0.853 57.229 58.000 0.137 0.000 0.915 84 F CB 1.917 40.997 39.000 0.133 0.000 1.208 84 F HN 0.450 nan 8.300 nan 0.000 0.453 85 T N -0.689 114.101 114.554 0.394 0.000 2.899 85 T HA 0.314 4.663 4.350 -0.001 0.000 0.284 85 T C -2.180 172.586 174.700 0.110 0.000 1.004 85 T CA -1.890 60.341 62.100 0.219 0.000 1.043 85 T CB 1.626 70.558 68.868 0.107 0.000 1.013 85 T HN 0.257 nan 8.240 nan 0.000 0.518 86 P HA 0.005 nan 4.420 nan 0.000 0.216 86 P C 1.533 178.781 177.300 -0.087 0.000 1.150 86 P CA 0.551 63.618 63.100 -0.055 0.000 0.837 86 P CB -0.022 31.649 31.700 -0.048 0.000 0.786 87 I N -0.994 119.544 120.570 -0.052 0.000 2.676 87 I HA -0.219 3.950 4.170 -0.001 0.000 0.259 87 I C 2.019 178.100 176.117 -0.060 0.000 1.194 87 I CA 1.263 62.526 61.300 -0.063 0.000 1.473 87 I CB -0.102 37.864 38.000 -0.057 0.000 1.096 87 I HN -0.068 nan 8.210 nan 0.000 0.443 88 Q N 0.156 119.947 119.800 -0.015 0.000 2.172 88 Q HA -0.130 4.209 4.340 -0.001 0.000 0.200 88 Q C 2.220 178.204 176.000 -0.026 0.000 0.964 88 Q CA 1.275 57.109 55.803 0.052 0.000 0.855 88 Q CB 0.066 28.941 28.738 0.229 0.000 0.918 88 Q HN 0.543 nan 8.270 nan 0.000 0.444 89 L N -0.392 120.693 121.223 -0.230 0.000 2.044 89 L HA -0.131 4.209 4.340 -0.001 0.000 0.205 89 L C 2.319 178.926 176.870 -0.439 0.000 1.075 89 L CA 0.654 55.078 54.840 -0.693 0.000 0.747 89 L CB -0.586 40.739 42.059 -1.224 0.000 0.903 89 L HN 0.078 nan 8.230 nan 0.000 0.435 90 V N 0.254 120.011 119.914 -0.262 0.000 2.380 90 V HA -0.341 3.778 4.120 -0.001 0.000 0.251 90 V C 2.710 178.788 176.094 -0.027 0.000 1.063 90 V CA 2.049 64.288 62.300 -0.101 0.000 1.055 90 V CB -0.781 30.993 31.823 -0.081 0.000 0.657 90 V HN 0.465 nan 8.190 nan 0.000 0.455 91 R N -0.660 119.818 120.500 -0.036 0.000 2.081 91 R HA -0.157 4.182 4.340 -0.001 0.000 0.235 91 R C 2.296 178.624 176.300 0.047 0.000 1.131 91 R CA 1.654 57.747 56.100 -0.011 0.000 0.960 91 R CB -0.167 30.116 30.300 -0.028 0.000 0.856 91 R HN 0.313 nan 8.270 nan 0.000 0.436 92 M N 0.671 120.330 119.600 0.100 0.000 2.254 92 M HA -0.115 4.364 4.480 -0.001 0.000 0.265 92 M C 1.589 178.058 176.300 0.281 0.000 1.066 92 M CA 1.234 56.653 55.300 0.199 0.000 1.123 92 M CB -0.813 31.982 32.600 0.325 0.000 1.388 92 M HN 0.127 nan 8.290 nan 0.000 0.425 93 D N 0.999 121.588 120.400 0.315 0.000 2.117 93 D HA -0.097 4.542 4.640 -0.001 0.000 0.198 93 D C 1.752 178.137 176.300 0.142 0.000 0.982 93 D CA 1.012 55.169 54.000 0.262 0.000 0.828 93 D CB 0.026 40.999 40.800 0.288 0.000 0.967 93 D HN 0.512 nan 8.370 nan 0.000 0.464 94 I N -2.149 118.479 120.570 0.097 0.000 3.251 94 I HA 0.293 4.462 4.170 -0.001 0.000 0.277 94 I C 1.474 177.633 176.117 0.070 0.000 1.268 94 I CA 0.367 61.703 61.300 0.060 0.000 1.449 94 I CB -0.106 37.904 38.000 0.017 0.000 1.083 94 I HN -0.109 nan 8.210 nan 0.000 0.464 95 G N 0.673 109.531 108.800 0.097 0.000 3.286 95 G HA2 0.595 4.555 3.960 -0.001 0.000 0.173 95 G HA3 0.595 4.555 3.960 -0.001 0.000 0.173 95 G C 0.293 175.303 174.900 0.183 0.000 1.704 95 G CA -0.040 45.137 45.100 0.128 0.000 1.041 95 G HN 0.933 nan 8.290 nan 0.000 0.561 96 G N -1.640 107.288 108.800 0.213 0.000 2.587 96 G HA2 -0.091 3.868 3.960 -0.001 0.000 0.686 96 G HA3 -0.091 3.868 3.960 -0.001 0.000 0.686 96 G C 0.262 175.319 174.900 0.260 0.000 1.236 96 G CA 0.311 45.583 45.100 0.286 0.000 0.820 96 G HN 0.532 nan 8.290 nan 0.000 0.645 97 N N 0.139 119.042 118.700 0.337 0.000 2.166 97 N HA -0.079 4.660 4.740 -0.001 0.000 0.186 97 N C 2.540 178.279 175.510 0.383 0.000 1.019 97 N CA 2.350 55.646 53.050 0.411 0.000 0.856 97 N CB -0.464 38.336 38.487 0.521 0.000 0.993 97 N HN 1.003 nan 8.380 nan 0.000 0.426 98 G N 0.852 109.810 108.800 0.263 0.000 2.433 98 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.216 98 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.216 98 G C 1.597 176.608 174.900 0.184 0.000 1.186 98 G CA 0.766 45.987 45.100 0.202 0.000 0.779 98 G HN 0.292 nan 8.290 nan 0.000 0.543 99 R N 0.545 121.152 120.500 0.178 0.000 2.091 99 R HA -0.032 4.308 4.340 -0.001 0.000 0.238 99 R C 2.826 179.194 176.300 0.114 0.000 1.136 99 R CA 1.633 57.835 56.100 0.170 0.000 0.959 99 R CB -0.380 30.047 30.300 0.212 0.000 0.856 99 R HN 0.311 nan 8.270 nan 0.000 0.437 100 A N 0.616 123.499 122.820 0.105 0.000 1.898 100 A HA -0.126 4.193 4.320 -0.001 0.000 0.216 100 A C 2.166 179.841 177.584 0.151 0.000 1.181 100 A CA 1.295 53.235 52.037 -0.162 0.000 0.620 100 A CB -0.414 18.455 19.000 -0.217 0.000 0.819 100 A HN 0.330 nan 8.150 nan 0.000 0.442 101 R N -0.576 120.193 120.500 0.448 0.000 2.091 101 R HA -0.190 4.150 4.340 -0.001 0.000 0.238 101 R C 2.212 178.547 176.300 0.059 0.000 1.136 101 R CA 1.732 58.035 56.100 0.338 0.000 0.959 101 R CB -0.356 30.114 30.300 0.285 0.000 0.856 101 R HN 0.720 nan 8.270 nan 0.000 0.437 102 N N -0.368 118.354 118.700 0.038 0.000 2.142 102 N HA -0.229 4.510 4.740 -0.001 0.000 0.186 102 N C 1.630 177.070 175.510 -0.116 0.000 1.023 102 N CA 1.271 54.312 53.050 -0.015 0.000 0.852 102 N CB -0.196 38.311 38.487 0.034 0.000 0.998 102 N HN 0.240 nan 8.380 nan 0.000 0.424 103 Y N -0.289 119.811 120.300 -0.334 0.000 2.163 103 Y HA -0.072 4.478 4.550 -0.001 0.000 0.288 103 Y C 1.477 177.029 175.900 -0.579 0.000 1.136 103 Y CA 1.650 59.448 58.100 -0.505 0.000 1.147 103 Y CB -0.544 37.396 38.460 -0.867 0.000 0.987 103 Y HN 0.043 nan 8.280 nan 0.000 0.509 104 F N 0.584 120.195 119.950 -0.566 0.000 2.163 104 F HA -0.053 4.474 4.527 -0.001 0.000 0.297 104 F C 2.318 177.543 175.800 -0.960 0.000 1.094 104 F CA 1.502 58.965 58.000 -0.894 0.000 1.290 104 F CB -0.742 37.526 39.000 -1.220 0.000 1.017 104 F HN -0.092 nan 8.300 nan 0.000 0.483 105 K N -0.031 120.004 120.400 -0.609 0.000 2.103 105 K HA -0.218 4.101 4.320 -0.001 0.000 0.207 105 K C 2.131 178.610 176.600 -0.202 0.000 1.048 105 K CA 1.485 57.612 56.287 -0.267 0.000 0.930 105 K CB -0.221 32.234 32.500 -0.075 0.000 0.716 105 K HN 0.353 nan 8.250 nan 0.000 0.444 106 Q N -0.092 119.551 119.800 -0.262 0.000 2.016 106 Q HA -0.134 4.205 4.340 -0.001 0.000 0.200 106 Q C 2.323 178.168 176.000 -0.258 0.000 0.978 106 Q CA 1.967 57.630 55.803 -0.232 0.000 0.833 106 Q CB -0.075 28.522 28.738 -0.235 0.000 0.895 106 Q HN 0.359 nan 8.270 nan 0.000 0.427 107 V N -2.539 117.127 119.914 -0.413 0.000 2.878 107 V HA -0.003 4.116 4.120 -0.001 0.000 0.250 107 V C 1.828 177.829 176.094 -0.155 0.000 1.075 107 V CA 0.879 62.986 62.300 -0.320 0.000 1.096 107 V CB -0.369 31.153 31.823 -0.501 0.000 0.724 107 V HN 0.168 nan 8.190 nan 0.000 0.467 108 L N 1.143 122.282 121.223 -0.140 0.000 2.477 108 L HA 0.605 4.944 4.340 -0.001 0.000 0.220 108 L C 1.454 178.337 176.870 0.022 0.000 1.106 108 L CA 0.661 55.497 54.840 -0.008 0.000 0.851 108 L CB -0.559 41.546 42.059 0.077 0.000 0.994 108 L HN 0.666 nan 8.230 nan 0.000 0.462 109 G N 0.112 108.897 108.800 -0.024 0.000 2.681 109 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.220 109 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.220 109 G C 0.419 175.354 174.900 0.058 0.000 1.353 109 G CA -0.263 44.840 45.100 0.005 0.000 0.872 109 G HN -0.163 nan 8.290 nan 0.000 0.557 110 V N 0.617 120.557 119.914 0.043 0.000 2.594 110 V HA -0.102 4.017 4.120 -0.001 0.000 0.253 110 V C 2.122 178.253 176.094 0.063 0.000 1.069 110 V CA 2.729 65.059 62.300 0.050 0.000 1.082 110 V CB -0.525 31.312 31.823 0.024 0.000 0.680 110 V HN 0.638 nan 8.190 nan 0.000 0.469 111 N N 0.324 119.061 118.700 0.063 0.000 2.434 111 N HA 0.022 4.761 4.740 -0.001 0.000 0.196 111 N C 0.217 175.772 175.510 0.075 0.000 1.183 111 N CA -0.100 52.978 53.050 0.047 0.000 0.849 111 N CB -0.383 38.121 38.487 0.029 0.000 0.992 111 N HN 0.560 nan 8.380 nan 0.000 0.460 112 F N 3.022 122.950 119.950 -0.037 0.000 2.612 112 F HA -0.002 4.525 4.527 -0.001 0.000 0.389 112 F C 0.462 176.217 175.800 -0.075 0.000 1.055 112 F CA -0.775 57.196 58.000 -0.049 0.000 1.232 112 F CB 0.282 39.251 39.000 -0.052 0.000 1.044 112 F HN -0.051 nan 8.300 nan 0.000 0.560 113 S N 7.180 122.614 115.700 -0.444 0.000 2.293 113 S HA 0.342 4.812 4.470 -0.001 0.000 0.154 113 S C -1.942 172.379 174.600 -0.465 0.000 1.602 113 S CA -0.907 57.011 58.200 -0.470 0.000 1.260 113 S CB 0.990 64.075 63.200 -0.192 0.000 1.270 113 S HN 0.534 nan 8.310 nan 0.000 0.416 114 P HA -0.097 nan 4.420 nan 0.000 0.226 114 P C 1.296 178.571 177.300 -0.041 0.000 1.146 114 P CA 0.622 63.503 63.100 -0.366 0.000 0.773 114 P CB 0.124 31.343 31.700 -0.803 0.000 0.772 115 K N 0.362 120.675 120.400 -0.145 0.000 2.209 115 K HA -0.078 4.241 4.320 -0.001 0.000 0.204 115 K C 2.106 178.693 176.600 -0.022 0.000 1.048 115 K CA 1.864 58.117 56.287 -0.057 0.000 0.940 115 K CB -1.603 30.845 32.500 -0.087 0.000 0.729 115 K HN 0.538 nan 8.250 nan 0.000 0.451 116 T N -2.844 111.688 114.554 -0.036 0.000 3.081 116 T HA 0.119 4.468 4.350 -0.001 0.000 0.255 116 T C 0.761 175.413 174.700 -0.081 0.000 1.113 116 T CA 0.596 62.667 62.100 -0.049 0.000 1.082 116 T CB -0.328 68.511 68.868 -0.048 0.000 0.939 116 T HN 0.417 nan 8.240 nan 0.000 0.506 117 K N 0.686 121.044 120.400 -0.070 0.000 3.193 117 K HA -0.250 4.069 4.320 -0.001 0.000 0.294 117 K C 0.976 177.345 176.600 -0.385 0.000 1.185 117 K CA 1.030 57.127 56.287 -0.318 0.000 0.866 117 K CB -2.000 30.239 32.500 -0.435 0.000 1.227 117 K HN 0.678 nan 8.250 nan 0.000 0.467 118 E N 0.399 120.503 120.200 -0.159 0.000 2.097 118 E HA -0.303 4.047 4.350 -0.001 0.000 0.196 118 E C 1.821 178.336 176.600 -0.141 0.000 1.000 118 E CA 1.901 58.237 56.400 -0.107 0.000 0.804 118 E CB -0.172 29.523 29.700 -0.010 0.000 0.740 118 E HN 0.635 nan 8.360 nan 0.000 0.454 119 Y N -0.450 119.766 120.300 -0.141 0.000 2.139 119 Y HA -0.214 4.335 4.550 -0.001 0.000 0.282 119 Y C 2.155 177.856 175.900 -0.332 0.000 1.179 119 Y CA 1.236 59.146 58.100 -0.318 0.000 1.161 119 Y CB -1.051 36.961 38.460 -0.748 0.000 0.970 119 Y HN 0.056 nan 8.280 nan 0.000 0.511 120 A N 0.818 122.900 122.820 -1.230 0.000 1.930 120 A HA -0.148 4.172 4.320 -0.001 0.000 0.217 120 A C 2.388 179.913 177.584 -0.098 0.000 1.175 120 A CA 2.027 53.631 52.037 -0.722 0.000 0.627 120 A CB -1.189 17.381 19.000 -0.716 0.000 0.815 120 A HN 0.687 nan 8.150 nan 0.000 0.443 121 S N -0.042 115.560 115.700 -0.163 0.000 2.558 121 S HA 0.104 4.574 4.470 -0.001 0.000 0.217 121 S C 1.046 175.670 174.600 0.039 0.000 0.975 121 S CA 0.411 58.589 58.200 -0.036 0.000 0.912 121 S CB -0.732 62.426 63.200 -0.069 0.000 0.776 121 S HN 0.763 nan 8.310 nan 0.000 0.526 122 S N 1.636 117.369 115.700 0.054 0.000 2.614 122 S HA 0.379 4.848 4.470 -0.001 0.000 0.265 122 S C 1.238 175.945 174.600 0.179 0.000 1.303 122 S CA -0.374 57.894 58.200 0.114 0.000 1.000 122 S CB 0.463 63.742 63.200 0.132 0.000 0.935 122 S HN 0.518 nan 8.310 nan 0.000 0.551 123 I N -0.372 120.296 120.570 0.164 0.000 2.493 123 I HA -0.035 4.134 4.170 -0.001 0.000 0.254 123 I C 2.075 178.340 176.117 0.246 0.000 1.160 123 I CA 0.992 62.400 61.300 0.180 0.000 1.445 123 I CB -0.872 37.207 38.000 0.132 0.000 1.086 123 I HN 0.668 nan 8.210 nan 0.000 0.433 124 C N 2.120 121.589 119.300 0.282 0.000 2.401 124 C HA -0.100 4.359 4.460 -0.001 0.000 0.276 124 C C 2.949 178.309 174.990 0.617 0.000 1.233 124 C CA 1.135 60.403 59.018 0.417 0.000 1.753 124 C CB -2.148 25.822 27.740 0.384 0.000 2.029 124 C HN 0.773 nan 8.230 nan 0.000 0.478 125 G N -0.217 108.941 108.800 0.596 0.000 2.418 125 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.217 125 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.217 125 G C 1.817 177.132 174.900 0.691 0.000 1.158 125 G CA 0.601 46.137 45.100 0.726 0.000 0.771 125 G HN 0.470 nan 8.290 nan 0.000 0.545 126 R N 0.346 121.109 120.500 0.439 0.000 2.092 126 R HA -0.040 4.299 4.340 -0.001 0.000 0.231 126 R C 2.583 179.010 176.300 0.212 0.000 1.119 126 R CA 1.287 57.563 56.100 0.293 0.000 0.970 126 R CB -0.471 29.953 30.300 0.206 0.000 0.864 126 R HN 0.374 nan 8.270 nan 0.000 0.440 127 Q N -0.504 119.429 119.800 0.222 0.000 2.061 127 Q HA -0.229 4.110 4.340 -0.001 0.000 0.204 127 Q C 1.961 177.968 176.000 0.012 0.000 0.984 127 Q CA 1.527 57.415 55.803 0.141 0.000 0.846 127 Q CB -0.678 28.192 28.738 0.221 0.000 0.902 127 Q HN 0.400 nan 8.270 nan 0.000 0.421 128 Y N 2.115 122.310 120.300 -0.175 0.000 2.181 128 Y HA -0.214 4.336 4.550 -0.001 0.000 0.288 128 Y C 2.429 178.246 175.900 -0.138 0.000 1.146 128 Y CA 1.616 59.427 58.100 -0.482 0.000 1.164 128 Y CB -0.091 37.963 38.460 -0.677 0.000 0.982 128 Y HN -0.061 nan 8.280 nan 0.000 0.515 129 K N 0.560 120.974 120.400 0.023 0.000 2.057 129 K HA -0.234 4.085 4.320 -0.001 0.000 0.207 129 K C 1.902 178.404 176.600 -0.164 0.000 1.049 129 K CA 2.054 58.281 56.287 -0.099 0.000 0.931 129 K CB -0.277 32.211 32.500 -0.020 0.000 0.714 129 K HN 0.545 nan 8.250 nan 0.000 0.440 130 Q N 0.189 119.930 119.800 -0.099 0.000 2.084 130 Q HA -0.117 4.222 4.340 -0.001 0.000 0.202 130 Q C 2.315 178.227 176.000 -0.147 0.000 0.978 130 Q CA 1.542 57.288 55.803 -0.094 0.000 0.844 130 Q CB -0.148 28.568 28.738 -0.038 0.000 0.898 130 Q HN 0.330 nan 8.270 nan 0.000 0.426 131 I N 0.624 121.062 120.570 -0.219 0.000 2.163 131 I HA -0.329 3.840 4.170 -0.001 0.000 0.243 131 I C 2.156 178.105 176.117 -0.280 0.000 1.085 131 I CA 1.264 62.411 61.300 -0.255 0.000 1.347 131 I CB -0.218 37.577 38.000 -0.341 0.000 1.044 131 I HN 0.219 nan 8.210 nan 0.000 0.408 132 L N -0.194 120.791 121.223 -0.396 0.000 2.056 132 L HA -0.206 4.133 4.340 -0.001 0.000 0.207 132 L C 2.169 178.925 176.870 -0.191 0.000 1.078 132 L CA 1.092 55.744 54.840 -0.312 0.000 0.749 132 L CB -0.814 41.015 42.059 -0.383 0.000 0.901 132 L HN 0.235 nan 8.230 nan 0.000 0.433 133 D N -0.348 119.949 120.400 -0.172 0.000 2.149 133 D HA -0.221 4.418 4.640 -0.001 0.000 0.194 133 D C 2.366 178.607 176.300 -0.099 0.000 1.001 133 D CA 1.728 55.655 54.000 -0.122 0.000 0.849 133 D CB -0.093 40.644 40.800 -0.105 0.000 0.939 133 D HN 0.122 nan 8.370 nan 0.000 0.449 134 S N -0.273 115.367 115.700 -0.100 0.000 2.355 134 S HA -0.143 4.326 4.470 -0.001 0.000 0.222 134 S C 1.736 176.293 174.600 -0.071 0.000 1.031 134 S CA 0.860 59.014 58.200 -0.076 0.000 0.993 134 S CB -0.061 63.095 63.200 -0.073 0.000 0.859 134 S HN 0.107 nan 8.310 nan 0.000 0.453 135 E N 1.032 121.180 120.200 -0.087 0.000 2.136 135 E HA -0.161 4.188 4.350 -0.001 0.000 0.202 135 E C 2.052 178.616 176.600 -0.060 0.000 1.019 135 E CA 1.243 57.600 56.400 -0.072 0.000 0.819 135 E CB -0.403 29.244 29.700 -0.088 0.000 0.739 135 E HN 0.495 nan 8.360 nan 0.000 0.458 136 I N 0.942 121.471 120.570 -0.070 0.000 2.315 136 I HA -0.118 4.051 4.170 -0.001 0.000 0.248 136 I C 1.873 177.960 176.117 -0.051 0.000 1.117 136 I CA 0.528 61.792 61.300 -0.060 0.000 1.404 136 I CB -1.353 36.605 38.000 -0.069 0.000 1.071 136 I HN -0.052 nan 8.210 nan 0.000 0.419 137 S N 0.000 115.669 115.700 -0.051 0.000 2.498 137 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 137 S CA 0.000 58.175 58.200 -0.042 0.000 1.107 137 S CB 0.000 63.175 63.200 -0.041 0.000 0.593 137 S HN 0.000 nan 8.310 nan 0.000 0.517