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 1at1_1_B DATA FIRST_RESID 8 DATA SEQUENCE GVEAIKRGTV IDHIPAQIGF KLLSLFKLTE TDQRITIGLN LPSGEMGRKD DATA SEQUENCE LIKIENTFLS EDQVDQLALY APQATVNRID NYEVVGKSRP SLPERIDNVL DATA SEQUENCE VCPNSNCISH AEPVSSSFAV RKRANDIALK CKYCEKEFSH NVVLAN 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 8 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 8 G C 0.000 174.902 174.900 0.003 0.000 0.946 8 G CA 0.000 45.104 45.100 0.006 0.000 0.502 9 V N -0.935 118.979 119.914 0.001 0.000 0.691 9 V HA -0.248 3.872 4.120 -0.000 0.000 0.092 9 V C 0.431 176.523 176.094 -0.003 0.000 0.773 9 V CA 1.228 63.525 62.300 -0.004 0.000 3.098 9 V CB -1.052 30.765 31.823 -0.011 0.000 0.184 9 V HN 0.696 nan 8.190 nan 0.000 0.073 10 E N -0.637 119.558 120.200 -0.009 0.000 2.433 10 E HA 0.732 5.082 4.350 -0.000 0.000 0.278 10 E C -0.442 176.154 176.600 -0.007 0.000 0.976 10 E CA -0.017 56.380 56.400 -0.006 0.000 0.793 10 E CB 2.217 31.908 29.700 -0.015 0.000 1.311 10 E HN 1.214 nan 8.360 nan 0.000 0.460 11 A N 1.929 124.759 122.820 0.017 0.000 2.309 11 A HA 0.650 4.970 4.320 -0.000 0.000 0.298 11 A C -0.345 177.197 177.584 -0.070 0.000 1.165 11 A CA -0.452 51.608 52.037 0.038 0.000 0.821 11 A CB 0.244 19.357 19.000 0.189 0.000 1.102 11 A HN 0.511 nan 8.150 nan 0.000 0.500 12 I N 2.326 122.747 120.570 -0.248 0.000 2.498 12 I HA 0.457 4.627 4.170 -0.000 0.000 0.290 12 I C 0.591 176.225 176.117 -0.804 0.000 1.032 12 I CA -0.733 60.350 61.300 -0.362 0.000 1.073 12 I CB 1.933 39.791 38.000 -0.237 0.000 1.251 12 I HN 0.836 nan 8.210 nan 0.000 0.426 13 K N 7.281 127.285 120.400 -0.660 0.000 1.965 13 K HA 0.098 4.418 4.320 -0.000 0.000 0.214 13 K C 0.391 176.774 176.600 -0.361 0.000 1.042 13 K CA 1.210 57.111 56.287 -0.642 0.000 0.950 13 K CB 0.081 32.469 32.500 -0.186 0.000 0.733 13 K HN 0.666 nan 8.250 nan 0.000 0.441 14 R N -0.891 119.481 120.500 -0.213 0.000 2.604 14 R HA 0.450 4.790 4.340 -0.000 0.000 0.281 14 R C -0.938 175.197 176.300 -0.276 0.000 1.020 14 R CA 0.033 56.051 56.100 -0.138 0.000 0.899 14 R CB 1.829 32.144 30.300 0.024 0.000 1.205 14 R HN 0.605 nan 8.270 nan 0.000 0.450 15 G N 0.875 109.380 108.800 -0.492 0.000 2.534 15 G HA2 0.056 4.016 3.960 -0.000 0.000 0.142 15 G HA3 0.056 4.016 3.960 -0.000 0.000 0.142 15 G C -1.452 172.922 174.900 -0.875 0.000 1.178 15 G CA -0.441 44.096 45.100 -0.939 0.000 1.037 15 G HN 0.477 nan 8.290 nan 0.000 0.474 16 T N 0.288 114.511 114.554 -0.552 0.000 2.848 16 T HA 0.612 4.962 4.350 -0.000 0.000 0.285 16 T C -1.068 173.513 174.700 -0.197 0.000 0.995 16 T CA -0.243 61.671 62.100 -0.310 0.000 0.970 16 T CB 1.939 70.651 68.868 -0.259 0.000 0.976 16 T HN 0.816 nan 8.240 nan 0.000 0.441 17 V N 4.765 124.593 119.914 -0.142 0.000 2.380 17 V HA 0.401 4.521 4.120 -0.000 0.000 0.286 17 V C -0.652 175.390 176.094 -0.087 0.000 1.015 17 V CA -0.811 61.423 62.300 -0.111 0.000 0.834 17 V CB 1.036 32.793 31.823 -0.110 0.000 1.009 17 V HN 0.762 nan 8.190 nan 0.000 0.428 18 I N 4.578 125.106 120.570 -0.070 0.000 2.322 18 I HA 0.345 4.515 4.170 -0.000 0.000 0.292 18 I C 0.217 176.298 176.117 -0.060 0.000 1.060 18 I CA 0.363 61.634 61.300 -0.049 0.000 1.309 18 I CB 0.696 38.680 38.000 -0.026 0.000 1.415 18 I HN 0.671 nan 8.210 nan 0.000 0.492 19 D N 3.930 124.275 120.400 -0.092 0.000 2.340 19 D HA 0.426 5.066 4.640 -0.000 0.000 0.243 19 D C -0.099 176.134 176.300 -0.110 0.000 0.988 19 D CA -0.392 53.502 54.000 -0.176 0.000 0.959 19 D CB 0.646 41.260 40.800 -0.311 0.000 1.226 19 D HN 0.604 nan 8.370 nan 0.000 0.509 20 H N -0.726 118.352 119.070 0.014 0.000 2.886 20 H HA -0.146 4.410 4.556 0.000 0.000 0.294 20 H C -0.539 174.806 175.328 0.028 0.000 1.246 20 H CA -0.019 56.041 56.048 0.019 0.000 1.142 20 H CB -1.511 28.260 29.762 0.016 0.000 1.358 20 H HN 0.229 nan 8.280 nan 0.000 0.406 21 I N 1.679 122.319 120.570 0.117 0.000 2.471 21 I HA 0.122 4.292 4.170 -0.000 0.000 0.286 21 I C -1.736 174.442 176.117 0.102 0.000 1.079 21 I CA -1.846 59.515 61.300 0.102 0.000 1.398 21 I CB 0.298 38.347 38.000 0.083 0.000 1.403 21 I HN -0.065 nan 8.210 nan 0.000 0.530 22 P HA -0.020 nan 4.420 nan 0.000 0.258 22 P C -0.618 176.728 177.300 0.077 0.000 1.172 22 P CA 0.023 63.172 63.100 0.082 0.000 0.762 22 P CB 0.324 32.073 31.700 0.081 0.000 0.764 23 A N 4.355 127.213 122.820 0.064 0.000 2.548 23 A HA 0.106 4.426 4.320 -0.000 0.000 0.247 23 A C 0.889 178.504 177.584 0.052 0.000 1.067 23 A CA 0.689 52.758 52.037 0.054 0.000 0.757 23 A CB -0.587 18.438 19.000 0.041 0.000 0.996 23 A HN 0.594 nan 8.150 nan 0.000 0.504 24 Q N 0.447 120.281 119.800 0.056 0.000 2.474 24 Q HA -0.129 4.211 4.340 -0.000 0.000 0.166 24 Q C 0.403 176.454 176.000 0.085 0.000 0.582 24 Q CA 1.404 57.241 55.803 0.056 0.000 1.333 24 Q CB -1.834 26.930 28.738 0.044 0.000 0.943 24 Q HN 0.797 nan 8.270 nan 0.000 1.092 25 I N -1.843 118.786 120.570 0.099 0.000 4.323 25 I HA 0.210 4.380 4.170 -0.000 0.000 0.328 25 I C 1.944 178.128 176.117 0.111 0.000 1.310 25 I CA 0.656 62.023 61.300 0.112 0.000 1.186 25 I CB 0.322 38.400 38.000 0.130 0.000 1.130 25 I HN 0.249 nan 8.210 nan 0.000 0.411 26 G N 1.549 110.416 108.800 0.112 0.000 2.440 26 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.218 26 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.218 26 G C 1.554 176.518 174.900 0.107 0.000 1.154 26 G CA 0.735 45.895 45.100 0.099 0.000 0.767 26 G HN 0.364 nan 8.290 nan 0.000 0.552 27 F N 1.599 121.549 119.950 -0.000 0.000 2.186 27 F HA 0.076 4.603 4.527 -0.000 0.000 0.299 27 F C 2.646 178.424 175.800 -0.036 0.000 1.090 27 F CA 1.587 59.578 58.000 -0.014 0.000 1.307 27 F CB 0.010 39.000 39.000 -0.017 0.000 1.019 27 F HN 0.027 nan 8.300 nan 0.000 0.489 28 K N 0.306 120.743 120.400 0.063 0.000 2.147 28 K HA -0.133 4.187 4.320 -0.000 0.000 0.205 28 K C 2.035 178.501 176.600 -0.223 0.000 1.049 28 K CA 1.551 57.787 56.287 -0.085 0.000 0.936 28 K CB -0.307 32.165 32.500 -0.046 0.000 0.722 28 K HN 0.388 nan 8.250 nan 0.000 0.446 29 L N 0.149 121.309 121.223 -0.104 0.000 2.095 29 L HA -0.125 4.215 4.340 -0.000 0.000 0.204 29 L C 2.127 178.992 176.870 -0.008 0.000 1.080 29 L CA 0.455 55.297 54.840 0.003 0.000 0.759 29 L CB -0.308 41.832 42.059 0.136 0.000 0.914 29 L HN 0.076 nan 8.230 nan 0.000 0.439 30 L N -0.099 121.069 121.223 -0.093 0.000 2.275 30 L HA -0.133 4.207 4.340 -0.000 0.000 0.215 30 L C 2.705 179.455 176.870 -0.200 0.000 1.119 30 L CA 1.591 56.362 54.840 -0.114 0.000 0.790 30 L CB -0.580 41.400 42.059 -0.132 0.000 0.919 30 L HN 0.320 nan 8.230 nan 0.000 0.443 31 S N -1.741 113.758 115.700 -0.336 0.000 2.356 31 S HA -0.094 4.376 4.470 -0.000 0.000 0.219 31 S C 1.988 176.415 174.600 -0.289 0.000 1.036 31 S CA 0.481 58.470 58.200 -0.351 0.000 0.965 31 S CB -0.860 62.050 63.200 -0.483 0.000 0.864 31 S HN 0.281 nan 8.310 nan 0.000 0.471 32 L N 0.247 121.241 121.223 -0.381 0.000 1.955 32 L HA 0.068 4.408 4.340 -0.000 0.000 0.213 32 L C 0.029 176.547 176.870 -0.587 0.000 1.072 32 L CA 1.350 55.837 54.840 -0.588 0.000 0.755 32 L CB -0.239 41.234 42.059 -0.977 0.000 0.888 32 L HN 0.259 nan 8.230 nan 0.000 0.432 33 F N 0.075 119.969 119.950 -0.094 0.000 2.391 33 F HA 0.203 4.730 4.527 -0.000 0.000 0.359 33 F C 0.974 176.739 175.800 -0.060 0.000 1.122 33 F CA -0.713 57.262 58.000 -0.042 0.000 1.120 33 F CB 0.436 39.429 39.000 -0.011 0.000 1.142 33 F HN -0.199 nan 8.300 nan 0.000 0.483 34 K N 3.802 124.240 120.400 0.064 0.000 3.559 34 K HA -0.127 4.193 4.320 -0.000 0.000 0.249 34 K C 1.142 177.754 176.600 0.020 0.000 0.518 34 K CA 0.172 56.468 56.287 0.016 0.000 0.885 34 K CB -0.566 31.942 32.500 0.014 0.000 0.865 34 K HN 0.738 nan 8.250 nan 0.000 0.375 35 L N -0.468 120.770 121.223 0.025 0.000 2.141 35 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 35 L C 2.104 178.967 176.870 -0.011 0.000 1.094 35 L CA 1.300 56.148 54.840 0.014 0.000 0.763 35 L CB -0.288 41.782 42.059 0.019 0.000 0.908 35 L HN 0.267 nan 8.230 nan 0.000 0.437 36 T N -1.544 112.993 114.554 -0.029 0.000 3.023 36 T HA -0.072 4.278 4.350 -0.000 0.000 0.266 36 T C 0.705 175.393 174.700 -0.021 0.000 1.093 36 T CA 0.506 62.587 62.100 -0.031 0.000 1.129 36 T CB -0.172 68.665 68.868 -0.051 0.000 0.899 36 T HN 0.299 nan 8.240 nan 0.000 0.491 37 E N 2.126 122.316 120.200 -0.017 0.000 1.791 37 E HA 0.274 4.624 4.350 -0.000 0.000 0.263 37 E C -0.127 176.471 176.600 -0.004 0.000 1.213 37 E CA -0.025 56.369 56.400 -0.010 0.000 0.991 37 E CB 0.246 29.940 29.700 -0.009 0.000 1.068 37 E HN 0.117 nan 8.360 nan 0.000 0.417 38 T N 0.574 115.125 114.554 -0.006 0.000 2.711 38 T HA 0.127 4.477 4.350 -0.000 0.000 0.302 38 T C -1.090 173.607 174.700 -0.004 0.000 1.373 38 T CA -0.591 61.507 62.100 -0.004 0.000 1.000 38 T CB 1.594 70.457 68.868 -0.008 0.000 1.483 38 T HN 0.221 nan 8.240 nan 0.000 0.499 39 D N 0.260 120.658 120.400 -0.004 0.000 2.540 39 D HA 0.256 4.896 4.640 -0.000 0.000 0.229 39 D C -0.210 176.086 176.300 -0.007 0.000 1.250 39 D CA -0.038 53.960 54.000 -0.003 0.000 0.817 39 D CB 0.477 41.277 40.800 0.000 0.000 1.060 39 D HN 0.230 nan 8.370 nan 0.000 0.508 40 Q N 0.544 120.337 119.800 -0.011 0.000 2.260 40 Q HA 0.243 4.583 4.340 -0.000 0.000 0.242 40 Q C 0.099 176.086 176.000 -0.021 0.000 0.932 40 Q CA -0.330 55.462 55.803 -0.019 0.000 0.891 40 Q CB 1.223 29.944 28.738 -0.029 0.000 1.222 40 Q HN 0.147 nan 8.270 nan 0.000 0.453 41 R N 1.866 122.351 120.500 -0.026 0.000 2.370 41 R HA 0.312 4.652 4.340 -0.000 0.000 0.309 41 R C -0.551 175.728 176.300 -0.035 0.000 1.059 41 R CA 0.145 56.230 56.100 -0.026 0.000 0.981 41 R CB -0.023 30.262 30.300 -0.026 0.000 0.972 41 R HN 0.510 nan 8.270 nan 0.000 0.437 42 I N 3.035 123.589 120.570 -0.028 0.000 2.603 42 I HA 0.339 4.509 4.170 -0.000 0.000 0.300 42 I C -0.356 175.748 176.117 -0.023 0.000 1.017 42 I CA -0.906 60.376 61.300 -0.031 0.000 1.098 42 I CB 2.552 40.537 38.000 -0.024 0.000 1.279 42 I HN 0.580 nan 8.210 nan 0.000 0.437 43 T N 5.999 120.538 114.554 -0.025 0.000 2.928 43 T HA 0.633 4.983 4.350 -0.000 0.000 0.296 43 T C -0.681 174.012 174.700 -0.012 0.000 1.000 43 T CA -0.311 61.779 62.100 -0.016 0.000 0.989 43 T CB 1.358 70.212 68.868 -0.023 0.000 1.005 43 T HN 0.202 nan 8.240 nan 0.000 0.442 44 I N 2.097 122.669 120.570 0.002 0.000 2.465 44 I HA 0.577 4.747 4.170 -0.000 0.000 0.291 44 I C 0.642 176.768 176.117 0.015 0.000 1.014 44 I CA -0.505 60.801 61.300 0.011 0.000 1.093 44 I CB 2.036 40.055 38.000 0.031 0.000 1.267 44 I HN 0.732 nan 8.210 nan 0.000 0.431 45 G N 7.075 115.882 108.800 0.012 0.000 2.607 45 G HA2 0.627 4.587 3.960 -0.000 0.000 0.332 45 G HA3 0.627 4.587 3.960 -0.000 0.000 0.332 45 G C -0.530 174.385 174.900 0.024 0.000 1.046 45 G CA -0.395 44.713 45.100 0.014 0.000 1.099 45 G HN 0.441 nan 8.290 nan 0.000 0.451 46 L N 2.190 123.430 121.223 0.028 0.000 2.289 46 L HA 0.359 4.699 4.340 -0.000 0.000 0.285 46 L C -0.192 176.691 176.870 0.022 0.000 1.049 46 L CA -0.879 53.980 54.840 0.033 0.000 0.804 46 L CB 0.924 43.004 42.059 0.036 0.000 1.195 46 L HN 0.614 nan 8.230 nan 0.000 0.428 47 N N 3.231 121.946 118.700 0.025 0.000 2.568 47 N HA -0.145 4.595 4.740 -0.000 0.000 0.285 47 N C -1.589 173.934 175.510 0.021 0.000 1.602 47 N CA 0.499 53.561 53.050 0.021 0.000 1.043 47 N CB -0.601 37.892 38.487 0.011 0.000 0.920 47 N HN 0.431 nan 8.380 nan 0.000 0.467 48 L N 2.560 123.799 121.223 0.027 0.000 2.409 48 L HA 0.711 5.051 4.340 -0.000 0.000 0.262 48 L C -2.151 174.737 176.870 0.031 0.000 0.992 48 L CA -1.957 52.899 54.840 0.026 0.000 0.817 48 L CB 2.404 44.479 42.059 0.027 0.000 1.350 48 L HN 0.228 nan 8.230 nan 0.000 0.411 49 P HA 0.061 nan 4.420 nan 0.000 0.276 49 P C -0.143 177.180 177.300 0.038 0.000 1.264 49 P CA 0.068 63.184 63.100 0.028 0.000 0.769 49 P CB 1.904 33.616 31.700 0.021 0.000 0.840 50 S N 2.992 118.718 115.700 0.044 0.000 2.566 50 S HA 0.306 4.776 4.470 -0.000 0.000 0.234 50 S C 1.574 176.197 174.600 0.038 0.000 1.075 50 S CA 1.302 59.537 58.200 0.058 0.000 0.926 50 S CB -0.751 62.496 63.200 0.078 0.000 0.811 50 S HN 0.617 nan 8.310 nan 0.000 0.518 51 G N 1.528 110.342 108.800 0.024 0.000 3.329 51 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.220 51 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.220 51 G C 0.809 175.711 174.900 0.003 0.000 1.358 51 G CA 0.628 45.736 45.100 0.014 0.000 0.856 51 G HN 0.576 nan 8.290 nan 0.000 0.551 52 E N -0.027 120.171 120.200 -0.003 0.000 2.012 52 E HA 0.067 4.417 4.350 -0.000 0.000 0.197 52 E C 1.545 178.127 176.600 -0.029 0.000 1.007 52 E CA 1.285 57.665 56.400 -0.034 0.000 0.816 52 E CB 0.023 29.674 29.700 -0.082 0.000 0.762 52 E HN 0.442 nan 8.360 nan 0.000 0.451 53 M N 0.475 120.067 119.600 -0.014 0.000 2.423 53 M HA 0.285 4.765 4.480 -0.000 0.000 0.335 53 M C 1.029 177.338 176.300 0.015 0.000 1.177 53 M CA -0.424 54.877 55.300 0.002 0.000 1.038 53 M CB 1.344 33.954 32.600 0.017 0.000 1.641 53 M HN 0.178 nan 8.290 nan 0.000 0.455 54 G N 4.600 113.409 108.800 0.014 0.000 2.628 54 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.217 54 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.217 54 G C 0.200 175.114 174.900 0.023 0.000 1.240 54 G CA 0.587 45.696 45.100 0.016 0.000 0.792 54 G HN 0.747 nan 8.290 nan 0.000 0.593 55 R N 0.152 120.668 120.500 0.026 0.000 2.562 55 R HA 0.625 4.965 4.340 -0.000 0.000 0.298 55 R C -0.481 175.846 176.300 0.045 0.000 0.961 55 R CA -0.942 55.178 56.100 0.033 0.000 0.881 55 R CB 1.759 32.075 30.300 0.026 0.000 1.159 55 R HN 0.451 nan 8.270 nan 0.000 0.450 56 K N 1.030 121.464 120.400 0.057 0.000 2.316 56 K HA 0.527 4.847 4.320 -0.000 0.000 0.234 56 K C -1.064 175.571 176.600 0.059 0.000 1.054 56 K CA -0.990 55.341 56.287 0.074 0.000 0.879 56 K CB 1.266 33.837 32.500 0.118 0.000 1.252 56 K HN 0.359 nan 8.250 nan 0.000 0.471 57 D N -0.300 120.137 120.400 0.062 0.000 2.497 57 D HA 0.591 5.231 4.640 -0.000 0.000 0.243 57 D C -1.236 175.086 176.300 0.036 0.000 1.039 57 D CA -0.548 53.482 54.000 0.050 0.000 1.052 57 D CB 1.938 42.776 40.800 0.063 0.000 1.344 57 D HN 0.530 nan 8.370 nan 0.000 0.553 58 L N 0.411 121.646 121.223 0.020 0.000 2.705 58 L HA 0.467 4.807 4.340 -0.000 0.000 0.260 58 L C -2.084 174.779 176.870 -0.011 0.000 0.921 58 L CA -0.464 54.372 54.840 -0.008 0.000 0.948 58 L CB 1.131 43.173 42.059 -0.028 0.000 1.427 58 L HN 0.283 nan 8.230 nan 0.000 0.432 59 I N 4.255 124.812 120.570 -0.022 0.000 2.545 59 I HA 0.512 4.682 4.170 -0.000 0.000 0.292 59 I C -0.717 175.370 176.117 -0.051 0.000 1.040 59 I CA -0.267 61.018 61.300 -0.026 0.000 1.068 59 I CB 2.130 40.122 38.000 -0.013 0.000 1.251 59 I HN 0.425 nan 8.210 nan 0.000 0.424 60 K N 6.830 127.196 120.400 -0.057 0.000 2.426 60 K HA 0.713 5.033 4.320 -0.000 0.000 0.254 60 K C -1.273 175.279 176.600 -0.080 0.000 0.936 60 K CA -0.557 55.681 56.287 -0.082 0.000 0.801 60 K CB 2.363 34.813 32.500 -0.083 0.000 1.139 60 K HN 0.467 nan 8.250 nan 0.000 0.424 61 I N 1.465 121.971 120.570 -0.106 0.000 2.420 61 I HA 0.234 4.404 4.170 -0.000 0.000 0.282 61 I C -0.055 175.974 176.117 -0.146 0.000 1.019 61 I CA -0.726 60.511 61.300 -0.104 0.000 1.130 61 I CB 1.415 39.356 38.000 -0.098 0.000 1.262 61 I HN 0.554 nan 8.210 nan 0.000 0.454 62 E N 7.182 127.310 120.200 -0.120 0.000 2.259 62 E HA 0.196 4.546 4.350 -0.000 0.000 0.281 62 E C -0.320 176.208 176.600 -0.119 0.000 1.027 62 E CA -0.212 56.106 56.400 -0.137 0.000 0.838 62 E CB 0.601 30.239 29.700 -0.102 0.000 1.066 62 E HN 0.738 nan 8.360 nan 0.000 0.401 63 N N 2.861 121.468 118.700 -0.155 0.000 2.726 63 N HA -0.122 4.618 4.740 -0.000 0.000 0.253 63 N C -1.451 174.013 175.510 -0.077 0.000 1.059 63 N CA 0.731 53.727 53.050 -0.089 0.000 0.701 63 N CB -0.660 37.817 38.487 -0.018 0.000 0.899 63 N HN 0.447 nan 8.380 nan 0.000 0.548 64 T N 0.639 115.052 114.554 -0.235 0.000 3.159 64 T HA 0.527 4.877 4.350 -0.000 0.000 0.343 64 T C -1.186 173.298 174.700 -0.360 0.000 1.364 64 T CA -0.487 61.530 62.100 -0.137 0.000 1.102 64 T CB 1.267 70.075 68.868 -0.099 0.000 1.263 64 T HN 0.147 nan 8.240 nan 0.000 0.477 65 F N 1.496 121.432 119.950 -0.024 0.000 2.563 65 F HA 0.695 5.222 4.527 -0.000 0.000 0.316 65 F C -0.318 175.465 175.800 -0.028 0.000 1.076 65 F CA -1.180 56.804 58.000 -0.026 0.000 0.921 65 F CB 1.457 40.444 39.000 -0.022 0.000 1.209 65 F HN 0.252 nan 8.300 nan 0.000 0.462 66 L N 1.827 123.124 121.223 0.123 0.000 2.334 66 L HA 0.556 4.896 4.340 -0.000 0.000 0.275 66 L C 0.372 177.274 176.870 0.053 0.000 1.036 66 L CA -0.846 54.024 54.840 0.050 0.000 0.807 66 L CB 1.644 43.695 42.059 -0.012 0.000 1.231 66 L HN 0.748 nan 8.230 nan 0.000 0.438 67 S N 0.394 116.109 115.700 0.025 0.000 2.617 67 S HA 0.115 4.585 4.470 -0.000 0.000 0.259 67 S C 0.914 175.515 174.600 0.000 0.000 1.301 67 S CA -0.531 57.677 58.200 0.014 0.000 0.984 67 S CB 1.198 64.404 63.200 0.009 0.000 0.954 67 S HN 0.661 nan 8.310 nan 0.000 0.572 68 E N 1.678 121.877 120.200 -0.001 0.000 2.035 68 E HA -0.233 4.117 4.350 -0.000 0.000 0.204 68 E C 1.869 178.461 176.600 -0.014 0.000 1.025 68 E CA 2.067 58.463 56.400 -0.006 0.000 0.835 68 E CB -0.626 29.071 29.700 -0.005 0.000 0.764 68 E HN 0.911 nan 8.360 nan 0.000 0.457 69 D N -0.008 120.386 120.400 -0.009 0.000 2.144 69 D HA -0.204 4.436 4.640 -0.000 0.000 0.199 69 D C 1.914 178.194 176.300 -0.033 0.000 0.984 69 D CA 0.958 54.952 54.000 -0.009 0.000 0.834 69 D CB -0.565 40.239 40.800 0.007 0.000 0.955 69 D HN 0.221 nan 8.370 nan 0.000 0.465 70 Q N 0.458 120.232 119.800 -0.043 0.000 2.045 70 Q HA -0.142 4.198 4.340 -0.000 0.000 0.206 70 Q C 2.644 178.540 176.000 -0.174 0.000 0.991 70 Q CA 1.775 57.518 55.803 -0.100 0.000 0.851 70 Q CB -0.055 28.642 28.738 -0.068 0.000 0.911 70 Q HN 0.195 nan 8.270 nan 0.000 0.418 71 V N 0.861 120.711 119.914 -0.107 0.000 2.343 71 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 71 V C 1.404 177.440 176.094 -0.097 0.000 1.051 71 V CA 2.101 64.341 62.300 -0.100 0.000 1.036 71 V CB -0.479 31.316 31.823 -0.047 0.000 0.654 71 V HN 0.352 nan 8.190 nan 0.000 0.451 72 D N -0.623 119.736 120.400 -0.069 0.000 2.219 72 D HA -0.145 4.495 4.640 -0.000 0.000 0.205 72 D C 2.358 178.626 176.300 -0.053 0.000 0.970 72 D CA 0.769 54.740 54.000 -0.049 0.000 0.851 72 D CB -0.100 40.684 40.800 -0.027 0.000 0.943 72 D HN 0.518 nan 8.370 nan 0.000 0.488 73 Q N -0.325 119.425 119.800 -0.083 0.000 2.170 73 Q HA -0.100 4.240 4.340 -0.000 0.000 0.203 73 Q C 2.171 178.160 176.000 -0.019 0.000 0.976 73 Q CA 0.672 56.452 55.803 -0.039 0.000 0.858 73 Q CB -0.032 28.637 28.738 -0.114 0.000 0.907 73 Q HN 0.385 nan 8.270 nan 0.000 0.433 74 L N 0.170 121.295 121.223 -0.163 0.000 2.131 74 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 74 L C 2.461 179.358 176.870 0.045 0.000 1.092 74 L CA 0.799 55.626 54.840 -0.021 0.000 0.759 74 L CB -0.706 41.310 42.059 -0.072 0.000 0.903 74 L HN 0.209 nan 8.230 nan 0.000 0.435 75 A N -0.010 122.798 122.820 -0.020 0.000 2.131 75 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 75 A C 2.268 179.790 177.584 -0.104 0.000 1.158 75 A CA 1.309 53.323 52.037 -0.038 0.000 0.665 75 A CB -0.610 18.362 19.000 -0.047 0.000 0.795 75 A HN 0.384 nan 8.150 nan 0.000 0.460 76 L N -2.323 118.779 121.223 -0.201 0.000 2.201 76 L HA -0.122 4.218 4.340 -0.000 0.000 0.212 76 L C 1.666 178.132 176.870 -0.673 0.000 1.105 76 L CA 1.386 55.945 54.840 -0.469 0.000 0.775 76 L CB -0.071 41.614 42.059 -0.623 0.000 0.913 76 L HN 0.572 nan 8.230 nan 0.000 0.440 77 Y N -2.272 118.118 120.300 0.151 0.000 2.423 77 Y HA 0.520 5.070 4.550 0.000 0.000 0.257 77 Y C 0.753 176.720 175.900 0.111 0.000 1.087 77 Y CA -0.055 58.134 58.100 0.149 0.000 1.258 77 Y CB 0.412 38.981 38.460 0.183 0.000 1.237 77 Y HN -0.031 nan 8.280 nan 0.000 0.517 78 A N 0.615 123.523 122.820 0.147 0.000 3.411 78 A HA 0.342 4.662 4.320 -0.000 0.000 0.238 78 A C -2.195 175.426 177.584 0.062 0.000 1.140 78 A CA -0.614 51.494 52.037 0.118 0.000 0.980 78 A CB 0.059 19.149 19.000 0.150 0.000 1.371 78 A HN -0.036 nan 8.150 nan 0.000 0.700 79 P HA -0.211 nan 4.420 nan 0.000 0.222 79 P C 0.951 178.264 177.300 0.023 0.000 1.147 79 P CA 1.176 64.284 63.100 0.013 0.000 0.790 79 P CB 0.131 31.828 31.700 -0.005 0.000 0.780 80 Q N -1.050 118.771 119.800 0.036 0.000 2.320 80 Q HA 0.373 4.713 4.340 -0.000 0.000 0.201 80 Q C 0.694 176.742 176.000 0.080 0.000 0.910 80 Q CA -0.289 55.535 55.803 0.035 0.000 0.946 80 Q CB -0.099 28.648 28.738 0.015 0.000 1.062 80 Q HN 0.008 nan 8.270 nan 0.000 0.503 81 A N 1.461 124.332 122.820 0.084 0.000 2.366 81 A HA 0.447 4.767 4.320 -0.000 0.000 0.249 81 A C -0.133 177.506 177.584 0.092 0.000 1.084 81 A CA 0.039 52.138 52.037 0.104 0.000 0.794 81 A CB 0.523 19.564 19.000 0.070 0.000 1.034 81 A HN 0.284 nan 8.150 nan 0.000 0.491 82 T N 0.632 115.241 114.554 0.090 0.000 2.879 82 T HA 0.510 4.860 4.350 -0.000 0.000 0.290 82 T C -0.794 173.914 174.700 0.013 0.000 0.993 82 T CA -0.452 61.688 62.100 0.068 0.000 0.975 82 T CB 1.260 70.212 68.868 0.140 0.000 0.981 82 T HN 0.478 nan 8.240 nan 0.000 0.439 83 V N 3.491 123.409 119.914 0.007 0.000 2.328 83 V HA 0.401 4.521 4.120 -0.000 0.000 0.278 83 V C 0.107 176.196 176.094 -0.007 0.000 1.021 83 V CA -0.902 61.390 62.300 -0.012 0.000 0.838 83 V CB 0.883 32.699 31.823 -0.013 0.000 0.999 83 V HN 0.878 nan 8.190 nan 0.000 0.447 84 N N 3.781 122.463 118.700 -0.030 0.000 2.426 84 N HA 0.367 5.107 4.740 -0.000 0.000 0.257 84 N C -0.176 175.313 175.510 -0.035 0.000 1.002 84 N CA -0.515 52.520 53.050 -0.025 0.000 0.942 84 N CB 0.832 39.292 38.487 -0.044 0.000 1.112 84 N HN 0.579 nan 8.380 nan 0.000 0.499 85 R N 3.489 124.000 120.500 0.019 0.000 2.297 85 R HA 0.507 4.847 4.340 -0.000 0.000 0.308 85 R C -0.908 175.434 176.300 0.069 0.000 1.029 85 R CA -0.380 55.772 56.100 0.086 0.000 0.929 85 R CB 0.686 31.101 30.300 0.192 0.000 1.046 85 R HN 0.544 nan 8.270 nan 0.000 0.461 86 I N 2.137 122.733 120.570 0.044 0.000 2.534 86 I HA 0.189 4.359 4.170 -0.000 0.000 0.288 86 I C -1.020 175.157 176.117 0.099 0.000 1.077 86 I CA -0.459 60.849 61.300 0.014 0.000 1.051 86 I CB 2.239 40.176 38.000 -0.104 0.000 1.234 86 I HN 0.452 nan 8.210 nan 0.000 0.425 87 D N 5.061 125.533 120.400 0.120 0.000 2.505 87 D HA 0.203 4.843 4.640 -0.000 0.000 0.249 87 D C -0.027 176.327 176.300 0.090 0.000 1.082 87 D CA -0.482 53.607 54.000 0.149 0.000 0.839 87 D CB 1.529 42.410 40.800 0.135 0.000 1.317 87 D HN 0.568 nan 8.370 nan 0.000 0.497 88 N N 3.533 122.282 118.700 0.082 0.000 2.759 88 N HA -0.333 4.407 4.740 -0.000 0.000 0.277 88 N C -0.361 175.301 175.510 0.254 0.000 0.982 88 N CA 0.888 54.019 53.050 0.135 0.000 0.833 88 N CB -0.828 37.745 38.487 0.143 0.000 0.927 88 N HN 0.530 nan 8.380 nan 0.000 0.573 89 Y N -3.332 116.979 120.300 0.018 0.000 4.545 89 Y HA -0.325 4.225 4.550 0.000 0.000 0.306 89 Y C 0.428 176.336 175.900 0.012 0.000 1.060 89 Y CA 1.397 59.502 58.100 0.009 0.000 1.834 89 Y CB -1.102 37.362 38.460 0.007 0.000 1.008 89 Y HN 0.411 nan 8.280 nan 0.000 0.436 90 E N 1.263 121.548 120.200 0.142 0.000 2.290 90 E HA 0.247 4.597 4.350 -0.000 0.000 0.277 90 E C 0.038 176.674 176.600 0.060 0.000 1.035 90 E CA -0.134 56.321 56.400 0.092 0.000 0.873 90 E CB 1.326 31.074 29.700 0.080 0.000 1.029 90 E HN 0.010 nan 8.360 nan 0.000 0.419 91 V N 5.580 125.522 119.914 0.047 0.000 2.266 91 V HA -0.068 4.052 4.120 -0.000 0.000 0.240 91 V C 1.497 177.617 176.094 0.043 0.000 1.225 91 V CA 0.249 62.569 62.300 0.034 0.000 1.237 91 V CB 0.072 31.909 31.823 0.024 0.000 1.343 91 V HN 0.523 nan 8.190 nan 0.000 0.496 92 V N 3.676 123.625 119.914 0.057 0.000 2.667 92 V HA 0.114 4.234 4.120 -0.000 0.000 0.252 92 V C 1.285 177.411 176.094 0.054 0.000 1.065 92 V CA 1.684 64.019 62.300 0.059 0.000 1.083 92 V CB -0.179 31.693 31.823 0.082 0.000 0.692 92 V HN 0.808 nan 8.190 nan 0.000 0.468 93 G N -0.858 107.978 108.800 0.060 0.000 2.696 93 G HA2 0.590 4.550 3.960 -0.000 0.000 0.295 93 G HA3 0.590 4.550 3.960 -0.000 0.000 0.295 93 G C -1.000 173.923 174.900 0.038 0.000 1.398 93 G CA -0.560 44.570 45.100 0.050 0.000 0.920 93 G HN 0.082 nan 8.290 nan 0.000 0.492 94 K N 1.609 122.028 120.400 0.030 0.000 2.753 94 K HA 0.322 4.642 4.320 -0.000 0.000 0.185 94 K C -0.105 176.510 176.600 0.024 0.000 1.071 94 K CA -0.358 55.945 56.287 0.026 0.000 0.999 94 K CB 1.179 33.694 32.500 0.026 0.000 1.244 94 K HN 0.517 nan 8.250 nan 0.000 0.594 95 S N 1.362 117.076 115.700 0.023 0.000 2.593 95 S HA 0.375 4.845 4.470 -0.000 0.000 0.269 95 S C 0.008 174.617 174.600 0.015 0.000 1.334 95 S CA -0.464 57.747 58.200 0.019 0.000 1.015 95 S CB 1.125 64.338 63.200 0.022 0.000 0.912 95 S HN 0.451 nan 8.310 nan 0.000 0.541 96 R N 0.999 121.505 120.500 0.009 0.000 2.523 96 R HA 0.299 4.639 4.340 -0.000 0.000 0.278 96 R C -3.221 173.078 176.300 -0.001 0.000 1.150 96 R CA -1.532 54.573 56.100 0.008 0.000 0.987 96 R CB 1.756 32.064 30.300 0.014 0.000 1.232 96 R HN 0.406 nan 8.270 nan 0.000 0.424 97 P HA 0.097 nan 4.420 nan 0.000 0.271 97 P C -0.661 176.629 177.300 -0.017 0.000 1.233 97 P CA 0.089 63.178 63.100 -0.017 0.000 0.764 97 P CB 0.967 32.653 31.700 -0.024 0.000 0.825 98 S N 2.200 117.889 115.700 -0.018 0.000 2.694 98 S HA 0.386 4.856 4.470 -0.000 0.000 0.278 98 S C 0.399 174.982 174.600 -0.028 0.000 1.152 98 S CA -0.887 57.301 58.200 -0.020 0.000 1.010 98 S CB 0.367 63.557 63.200 -0.016 0.000 1.104 98 S HN 0.300 nan 8.310 nan 0.000 0.547 99 L N 3.046 124.249 121.223 -0.032 0.000 2.426 99 L HA 0.266 4.605 4.340 -0.000 0.000 0.271 99 L C -1.806 175.050 176.870 -0.023 0.000 1.169 99 L CA -1.506 53.311 54.840 -0.039 0.000 0.836 99 L CB 0.334 42.365 42.059 -0.046 0.000 1.112 99 L HN 0.420 nan 8.230 nan 0.000 0.465 100 P HA 0.087 nan 4.420 nan 0.000 0.276 100 P C -0.476 176.828 177.300 0.008 0.000 1.252 100 P CA -0.488 62.613 63.100 0.002 0.000 0.802 100 P CB 0.656 32.366 31.700 0.017 0.000 1.035 101 E N 0.914 121.122 120.200 0.013 0.000 2.447 101 E HA 0.023 4.373 4.350 -0.000 0.000 0.195 101 E C 0.276 176.895 176.600 0.031 0.000 1.028 101 E CA 0.039 56.447 56.400 0.014 0.000 0.876 101 E CB 0.029 29.732 29.700 0.005 0.000 0.885 101 E HN 0.437 nan 8.360 nan 0.000 0.500 102 R N 0.838 121.366 120.500 0.047 0.000 2.515 102 R HA 0.481 4.821 4.340 -0.000 0.000 0.278 102 R C -1.550 174.817 176.300 0.111 0.000 1.107 102 R CA -0.839 55.307 56.100 0.077 0.000 0.945 102 R CB 0.674 31.001 30.300 0.045 0.000 1.219 102 R HN -0.111 nan 8.270 nan 0.000 0.434 103 I N 2.073 122.748 120.570 0.176 0.000 2.339 103 I HA 0.345 4.515 4.170 -0.000 0.000 0.290 103 I C -0.621 175.641 176.117 0.242 0.000 0.994 103 I CA -0.455 60.971 61.300 0.211 0.000 1.191 103 I CB 1.425 39.575 38.000 0.249 0.000 1.343 103 I HN 0.479 nan 8.210 nan 0.000 0.458 104 D N 3.920 124.428 120.400 0.181 0.000 2.340 104 D HA 0.288 4.928 4.640 -0.000 0.000 0.243 104 D C 0.429 176.823 176.300 0.157 0.000 0.988 104 D CA -0.860 53.231 54.000 0.151 0.000 0.959 104 D CB 0.979 41.832 40.800 0.089 0.000 1.226 104 D HN 0.589 nan 8.370 nan 0.000 0.509 105 N N -1.080 117.701 118.700 0.135 0.000 2.765 105 N HA -0.253 4.487 4.740 -0.000 0.000 0.248 105 N C 0.621 176.194 175.510 0.105 0.000 1.063 105 N CA 1.346 54.461 53.050 0.107 0.000 0.862 105 N CB -0.582 37.955 38.487 0.085 0.000 1.145 105 N HN 0.338 nan 8.380 nan 0.000 0.581 106 V N -3.889 116.105 119.914 0.132 0.000 3.612 106 V HA 0.437 4.557 4.120 -0.000 0.000 0.268 106 V C 0.705 176.832 176.094 0.055 0.000 1.365 106 V CA 0.122 62.457 62.300 0.057 0.000 1.044 106 V CB 0.123 31.953 31.823 0.010 0.000 0.820 106 V HN 0.133 nan 8.190 nan 0.000 0.444 107 L N 0.238 121.556 121.223 0.158 0.000 2.304 107 L HA 0.794 5.134 4.340 -0.000 0.000 0.268 107 L C -0.829 176.174 176.870 0.222 0.000 1.010 107 L CA -1.116 53.798 54.840 0.124 0.000 0.813 107 L CB 2.172 44.234 42.059 0.005 0.000 1.315 107 L HN -0.101 nan 8.230 nan 0.000 0.445 108 V N 0.177 120.174 119.914 0.137 0.000 2.577 108 V HA 0.157 4.277 4.120 -0.000 0.000 0.303 108 V C -0.428 175.775 176.094 0.181 0.000 1.042 108 V CA -0.799 61.612 62.300 0.185 0.000 0.872 108 V CB 1.980 33.870 31.823 0.112 0.000 0.998 108 V HN 0.906 nan 8.190 nan 0.000 0.423 109 C N 9.008 128.533 119.300 0.376 0.000 2.592 109 C HA 0.150 4.610 4.460 -0.000 0.000 0.408 109 C C -0.074 174.902 174.990 -0.025 0.000 1.436 109 C CA -0.730 58.451 59.018 0.272 0.000 1.595 109 C CB 0.062 28.035 27.740 0.388 0.000 2.487 109 C HN 0.821 nan 8.230 nan 0.000 0.610 110 P HA -0.119 nan 4.420 nan 0.000 0.227 110 P C 0.067 177.238 177.300 -0.215 0.000 1.145 110 P CA 1.079 63.913 63.100 -0.444 0.000 0.769 110 P CB -0.260 31.003 31.700 -0.729 0.000 0.769 111 N N 0.248 118.936 118.700 -0.021 0.000 2.414 111 N HA 0.054 4.794 4.740 -0.000 0.000 0.256 111 N C 1.184 176.761 175.510 0.113 0.000 1.029 111 N CA 0.013 53.152 53.050 0.149 0.000 0.948 111 N CB 0.833 39.520 38.487 0.333 0.000 1.102 111 N HN -0.237 nan 8.380 nan 0.000 0.496 112 S N 3.739 119.427 115.700 -0.020 0.000 2.359 112 S HA -0.209 4.261 4.470 -0.000 0.000 0.224 112 S C 1.176 175.751 174.600 -0.041 0.000 1.035 112 S CA 1.530 59.650 58.200 -0.134 0.000 1.018 112 S CB -0.309 62.842 63.200 -0.082 0.000 0.876 112 S HN 0.727 nan 8.310 nan 0.000 0.448 113 N N 0.342 119.074 118.700 0.054 0.000 2.375 113 N HA 0.120 4.860 4.740 -0.000 0.000 0.220 113 N C -0.329 175.262 175.510 0.136 0.000 1.170 113 N CA -0.048 53.051 53.050 0.081 0.000 0.833 113 N CB -0.362 38.162 38.487 0.061 0.000 1.069 113 N HN 0.453 nan 8.380 nan 0.000 0.479 114 C N -0.211 119.228 119.300 0.231 0.000 2.466 114 C HA 0.317 4.777 4.460 -0.000 0.000 0.379 114 C C 2.099 177.167 174.990 0.131 0.000 1.251 114 C CA -0.855 58.285 59.018 0.204 0.000 2.263 114 C CB -0.617 27.268 27.740 0.241 0.000 2.511 114 C HN 0.511 nan 8.230 nan 0.000 0.573 115 I N 4.111 124.683 120.570 0.004 0.000 2.454 115 I HA -0.095 4.075 4.170 -0.000 0.000 0.254 115 I C 2.548 178.517 176.117 -0.246 0.000 1.156 115 I CA 2.297 63.535 61.300 -0.103 0.000 1.433 115 I CB -0.129 37.796 38.000 -0.124 0.000 1.082 115 I HN 0.903 nan 8.210 nan 0.000 0.432 116 S N -1.028 114.449 115.700 -0.372 0.000 2.440 116 S HA -0.245 4.225 4.470 -0.000 0.000 0.238 116 S C 1.816 176.168 174.600 -0.412 0.000 1.010 116 S CA 1.462 59.373 58.200 -0.483 0.000 0.972 116 S CB -0.909 62.042 63.200 -0.414 0.000 0.774 116 S HN 0.634 nan 8.310 nan 0.000 0.501 117 H N 1.776 120.804 119.070 -0.070 0.000 2.306 117 H HA 0.436 4.992 4.556 -0.000 0.000 0.307 117 H C 2.668 177.967 175.328 -0.048 0.000 1.061 117 H CA 1.093 57.117 56.048 -0.039 0.000 1.359 117 H CB -0.727 29.023 29.762 -0.019 0.000 1.407 117 H HN 0.484 nan 8.280 nan 0.000 0.517 118 A N 1.130 123.985 122.820 0.059 0.000 1.908 118 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 118 A C 1.006 178.570 177.584 -0.034 0.000 1.181 118 A CA 1.219 53.263 52.037 0.011 0.000 0.627 118 A CB -0.086 18.920 19.000 0.010 0.000 0.818 118 A HN 0.271 nan 8.150 nan 0.000 0.445 119 E N -0.291 119.859 120.200 -0.084 0.000 2.248 119 E HA 0.309 4.659 4.350 -0.000 0.000 0.272 119 E C -2.427 174.114 176.600 -0.099 0.000 1.008 119 E CA -2.259 54.084 56.400 -0.096 0.000 0.856 119 E CB 0.457 30.078 29.700 -0.133 0.000 1.120 119 E HN 0.169 nan 8.360 nan 0.000 0.397 120 P HA 0.052 nan 4.420 nan 0.000 0.230 120 P C -0.422 176.842 177.300 -0.059 0.000 1.791 120 P CA 0.011 63.079 63.100 -0.052 0.000 1.020 120 P CB -0.338 31.344 31.700 -0.031 0.000 1.977 121 V N -1.762 118.098 119.914 -0.090 0.000 2.823 121 V HA 0.573 4.693 4.120 -0.000 0.000 0.312 121 V C 0.225 176.297 176.094 -0.036 0.000 1.072 121 V CA -1.001 61.260 62.300 -0.066 0.000 0.937 121 V CB 1.725 33.463 31.823 -0.141 0.000 1.013 121 V HN 0.080 nan 8.190 nan 0.000 0.430 122 S N 2.478 118.190 115.700 0.021 0.000 2.579 122 S HA 0.419 4.889 4.470 -0.000 0.000 0.275 122 S C 0.656 175.295 174.600 0.064 0.000 1.345 122 S CA -0.005 58.218 58.200 0.038 0.000 1.031 122 S CB 0.810 64.040 63.200 0.051 0.000 0.892 122 S HN 1.343 nan 8.310 nan 0.000 0.529 123 S N 1.369 117.104 115.700 0.058 0.000 2.624 123 S HA 0.678 5.148 4.470 -0.000 0.000 0.263 123 S C -0.045 174.570 174.600 0.024 0.000 1.287 123 S CA -0.648 57.584 58.200 0.053 0.000 0.990 123 S CB 1.175 64.439 63.200 0.107 0.000 0.950 123 S HN 0.588 nan 8.310 nan 0.000 0.561 124 S N -0.050 115.545 115.700 -0.175 0.000 2.542 124 S HA 0.655 5.125 4.470 -0.000 0.000 0.276 124 S C -2.147 172.145 174.600 -0.512 0.000 1.148 124 S CA -0.743 57.357 58.200 -0.167 0.000 0.886 124 S CB 0.404 63.533 63.200 -0.118 0.000 1.109 124 S HN 0.574 nan 8.310 nan 0.000 0.458 125 F N 2.131 122.117 119.950 0.062 0.000 2.561 125 F HA 0.669 5.196 4.527 -0.000 0.000 0.313 125 F C 0.443 176.263 175.800 0.034 0.000 1.126 125 F CA -0.718 57.320 58.000 0.064 0.000 0.918 125 F CB 1.837 40.902 39.000 0.108 0.000 1.199 125 F HN 0.702 nan 8.300 nan 0.000 0.444 126 A N 3.128 126.030 122.820 0.135 0.000 2.451 126 A HA 0.542 4.862 4.320 -0.000 0.000 0.266 126 A C -0.277 177.379 177.584 0.120 0.000 1.119 126 A CA -0.353 51.735 52.037 0.085 0.000 0.786 126 A CB -0.149 18.869 19.000 0.029 0.000 1.061 126 A HN 0.565 nan 8.150 nan 0.000 0.503 127 V N 4.099 124.064 119.914 0.084 0.000 2.649 127 V HA 0.487 4.607 4.120 -0.000 0.000 0.292 127 V C 0.646 176.750 176.094 0.017 0.000 1.055 127 V CA -0.330 62.001 62.300 0.052 0.000 1.023 127 V CB 1.049 32.888 31.823 0.027 0.000 0.992 127 V HN 0.914 nan 8.190 nan 0.000 0.480 128 R N 3.235 123.733 120.500 -0.003 0.000 2.522 128 R HA 0.278 4.618 4.340 -0.000 0.000 0.283 128 R C -0.856 175.424 176.300 -0.034 0.000 1.074 128 R CA -0.742 55.350 56.100 -0.013 0.000 0.925 128 R CB 1.730 32.028 30.300 -0.004 0.000 1.205 128 R HN 0.780 nan 8.270 nan 0.000 0.436 129 K N 5.315 125.692 120.400 -0.038 0.000 2.315 129 K HA 0.094 4.414 4.320 -0.000 0.000 0.291 129 K C 0.481 177.065 176.600 -0.027 0.000 1.074 129 K CA 0.043 56.303 56.287 -0.046 0.000 0.936 129 K CB 0.661 33.135 32.500 -0.043 0.000 1.049 129 K HN 0.573 nan 8.250 nan 0.000 0.471 130 R N 2.936 123.423 120.500 -0.022 0.000 1.967 130 R HA 0.112 4.452 4.340 -0.000 0.000 0.184 130 R C 0.274 176.571 176.300 -0.005 0.000 1.350 130 R CA 1.239 57.334 56.100 -0.009 0.000 1.232 130 R CB 0.085 30.387 30.300 0.003 0.000 0.813 130 R HN 0.617 nan 8.270 nan 0.000 0.512 131 A N -0.506 122.315 122.820 0.002 0.000 2.519 131 A HA 0.301 4.621 4.320 -0.000 0.000 0.236 131 A C -0.190 177.400 177.584 0.010 0.000 0.875 131 A CA -0.497 51.543 52.037 0.004 0.000 1.172 131 A CB 0.280 19.283 19.000 0.004 0.000 1.211 131 A HN 0.609 nan 8.150 nan 0.000 0.454 132 N N -0.622 118.087 118.700 0.014 0.000 2.531 132 N HA -0.073 4.667 4.740 -0.000 0.000 0.302 132 N C -0.823 174.710 175.510 0.039 0.000 0.681 132 N CA 0.905 53.970 53.050 0.025 0.000 0.948 132 N CB 0.219 38.725 38.487 0.031 0.000 2.233 132 N HN 0.608 nan 8.380 nan 0.000 1.422 133 D N 1.044 121.480 120.400 0.060 0.000 2.624 133 D HA 0.385 5.025 4.640 -0.000 0.000 0.257 133 D C -0.427 175.865 176.300 -0.013 0.000 1.167 133 D CA -0.295 53.755 54.000 0.085 0.000 1.086 133 D CB 1.304 42.273 40.800 0.282 0.000 1.210 133 D HN 0.007 nan 8.370 nan 0.000 0.631 134 I N 0.587 121.079 120.570 -0.131 0.000 2.354 134 I HA 0.421 4.591 4.170 -0.000 0.000 0.292 134 I C 0.262 176.358 176.117 -0.035 0.000 0.989 134 I CA -0.539 60.643 61.300 -0.196 0.000 1.188 134 I CB 1.364 39.067 38.000 -0.494 0.000 1.342 134 I HN 0.497 nan 8.210 nan 0.000 0.457 135 A N 7.387 130.207 122.820 0.000 0.000 2.310 135 A HA 0.831 5.151 4.320 -0.000 0.000 0.299 135 A C -0.580 177.036 177.584 0.054 0.000 1.147 135 A CA -0.466 51.596 52.037 0.043 0.000 0.818 135 A CB 0.451 19.464 19.000 0.021 0.000 1.096 135 A HN 0.695 nan 8.150 nan 0.000 0.495 136 L N 2.054 123.339 121.223 0.104 0.000 2.341 136 L HA 0.500 4.840 4.340 -0.000 0.000 0.278 136 L C 0.097 177.112 176.870 0.241 0.000 1.005 136 L CA -0.459 54.485 54.840 0.174 0.000 0.818 136 L CB 1.883 43.998 42.059 0.095 0.000 1.259 136 L HN 0.721 nan 8.230 nan 0.000 0.418 137 K N 2.459 123.013 120.400 0.257 0.000 2.358 137 K HA 0.323 4.643 4.320 -0.000 0.000 0.260 137 K C -0.910 175.816 176.600 0.210 0.000 0.956 137 K CA -0.524 55.841 56.287 0.130 0.000 0.834 137 K CB 1.806 34.313 32.500 0.011 0.000 1.102 137 K HN 0.657 nan 8.250 nan 0.000 0.431 138 C N 4.653 124.071 119.300 0.196 0.000 2.653 138 C HA 0.070 4.530 4.460 -0.000 0.000 0.421 138 C C 2.006 176.892 174.990 -0.173 0.000 1.334 138 C CA 0.002 58.973 59.018 -0.079 0.000 1.885 138 C CB -0.042 27.801 27.740 0.172 0.000 2.645 138 C HN 1.063 nan 8.230 nan 0.000 0.601 139 K N 3.080 123.265 120.400 -0.358 0.000 2.044 139 K HA -0.171 4.149 4.320 -0.000 0.000 0.210 139 K C 1.035 177.359 176.600 -0.460 0.000 1.049 139 K CA 2.258 58.273 56.287 -0.452 0.000 0.927 139 K CB -0.222 31.863 32.500 -0.691 0.000 0.713 139 K HN 0.877 nan 8.250 nan 0.000 0.443 140 Y N 0.496 120.735 120.300 -0.102 0.000 2.174 140 Y HA -0.168 4.382 4.550 0.000 0.000 0.273 140 Y C 2.864 178.755 175.900 -0.015 0.000 1.087 140 Y CA 1.164 59.230 58.100 -0.056 0.000 1.078 140 Y CB -1.055 37.367 38.460 -0.065 0.000 1.010 140 Y HN 0.371 nan 8.280 nan 0.000 0.478 141 C N -0.040 119.370 119.300 0.183 0.000 2.456 141 C HA 0.068 4.528 4.460 -0.000 0.000 0.279 141 C C 0.887 175.919 174.990 0.070 0.000 1.427 141 C CA 0.251 59.352 59.018 0.139 0.000 1.778 141 C CB -1.478 26.380 27.740 0.197 0.000 1.842 141 C HN 0.706 nan 8.230 nan 0.000 0.531 142 E N -0.097 120.121 120.200 0.030 0.000 2.868 142 E HA -0.153 4.197 4.350 -0.000 0.000 0.278 142 E C -0.735 175.813 176.600 -0.087 0.000 1.009 142 E CA 0.584 56.964 56.400 -0.033 0.000 0.856 142 E CB -0.992 28.688 29.700 -0.032 0.000 1.428 142 E HN 0.736 nan 8.360 nan 0.000 0.423 143 K N 1.331 121.644 120.400 -0.145 0.000 2.183 143 K HA 0.323 4.643 4.320 -0.000 0.000 0.274 143 K C 0.213 176.309 176.600 -0.840 0.000 1.009 143 K CA -0.233 55.823 56.287 -0.385 0.000 0.888 143 K CB 1.101 33.428 32.500 -0.288 0.000 1.078 143 K HN 0.120 nan 8.250 nan 0.000 0.459 144 E N 2.315 122.144 120.200 -0.619 0.000 2.301 144 E HA 0.323 4.673 4.350 -0.000 0.000 0.275 144 E C -0.732 175.485 176.600 -0.639 0.000 1.030 144 E CA -0.245 55.853 56.400 -0.503 0.000 0.852 144 E CB 0.693 30.277 29.700 -0.194 0.000 1.060 144 E HN 0.290 nan 8.360 nan 0.000 0.401 145 F N 0.258 120.252 119.950 0.073 0.000 2.565 145 F HA 0.191 4.718 4.527 0.000 0.000 0.313 145 F C 0.600 176.420 175.800 0.033 0.000 1.091 145 F CA -1.186 56.841 58.000 0.044 0.000 0.915 145 F CB 1.801 40.819 39.000 0.029 0.000 1.208 145 F HN 0.254 nan 8.300 nan 0.000 0.453 146 S N 1.838 117.665 115.700 0.211 0.000 2.552 146 S HA -0.065 4.405 4.470 -0.000 0.000 0.289 146 S C 1.468 176.163 174.600 0.159 0.000 1.304 146 S CA -0.340 57.952 58.200 0.153 0.000 1.063 146 S CB 0.206 63.466 63.200 0.100 0.000 0.848 146 S HN 0.851 nan 8.310 nan 0.000 0.499 147 H N 4.814 123.897 119.070 0.022 0.000 2.489 147 H HA -0.066 4.490 4.556 -0.000 0.000 0.293 147 H C 1.131 176.455 175.328 -0.006 0.000 1.066 147 H CA 1.712 57.753 56.048 -0.011 0.000 1.305 147 H CB -0.438 29.302 29.762 -0.037 0.000 1.386 147 H HN 0.645 nan 8.280 nan 0.000 0.551 148 N N 1.340 119.854 118.700 -0.310 0.000 2.080 148 N HA -0.105 4.635 4.740 -0.000 0.000 0.189 148 N C 2.297 177.730 175.510 -0.130 0.000 1.036 148 N CA 1.406 54.263 53.050 -0.321 0.000 0.846 148 N CB -0.664 37.685 38.487 -0.231 0.000 1.015 148 N HN 0.226 nan 8.380 nan 0.000 0.423 149 V N 1.533 121.409 119.914 -0.062 0.000 2.332 149 V HA -0.173 3.947 4.120 -0.000 0.000 0.248 149 V C 2.514 178.554 176.094 -0.090 0.000 1.055 149 V CA 1.191 63.462 62.300 -0.048 0.000 1.038 149 V CB -0.617 31.211 31.823 0.009 0.000 0.651 149 V HN 0.071 nan 8.190 nan 0.000 0.450 150 V N -0.212 119.646 119.914 -0.093 0.000 2.490 150 V HA -0.205 3.915 4.120 -0.000 0.000 0.250 150 V C 1.927 177.950 176.094 -0.119 0.000 1.061 150 V CA 1.608 63.809 62.300 -0.164 0.000 1.064 150 V CB -0.589 31.126 31.823 -0.180 0.000 0.670 150 V HN 0.499 nan 8.190 nan 0.000 0.461 151 L N 0.166 121.347 121.223 -0.070 0.000 2.627 151 L HA 0.476 4.816 4.340 -0.000 0.000 0.232 151 L C 0.972 177.810 176.870 -0.054 0.000 1.150 151 L CA 0.288 55.104 54.840 -0.040 0.000 0.917 151 L CB -1.029 41.039 42.059 0.016 0.000 1.104 151 L HN 0.368 nan 8.230 nan 0.000 0.445 152 A N 1.590 124.368 122.820 -0.069 0.000 6.861 152 A HA -0.214 4.106 4.320 -0.000 0.000 0.278 152 A C 0.065 177.620 177.584 -0.049 0.000 2.084 152 A CA 0.970 52.969 52.037 -0.064 0.000 0.701 152 A CB -0.844 18.118 19.000 -0.063 0.000 1.283 152 A HN 0.731 nan 8.150 nan 0.000 0.398 153 N N 0.000 118.672 118.700 -0.047 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.028 53.050 -0.037 0.000 0.885 153 N CB 0.000 38.468 38.487 -0.032 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667