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 1tcy_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRFWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQGcGV 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 0.000 176.582 176.600 -0.030 0.000 0.988 1 K CA 0.000 56.240 56.287 -0.078 0.000 0.838 1 K CB 0.000 32.372 32.500 -0.214 0.000 1.064 2 V N 2.693 122.587 119.914 -0.035 0.000 2.347 2 V HA 0.398 4.521 4.120 0.005 0.000 0.280 2 V C -0.520 175.592 176.094 0.030 0.000 1.021 2 V CA -0.558 61.779 62.300 0.062 0.000 0.847 2 V CB 0.196 32.050 31.823 0.052 0.000 0.990 2 V HN 0.576 nan 8.190 nan 0.000 0.444 3 F N 2.593 122.548 119.950 0.008 0.000 2.459 3 F HA 0.269 4.798 4.527 0.004 0.000 0.346 3 F C 1.224 176.994 175.800 -0.050 0.000 1.128 3 F CA 0.011 57.981 58.000 -0.051 0.000 1.268 3 F CB 0.600 39.522 39.000 -0.130 0.000 1.161 3 F HN 0.484 nan 8.300 nan 0.000 0.583 4 E N 2.046 122.307 120.200 0.101 0.000 2.349 4 E HA 0.140 4.494 4.350 0.005 0.000 0.265 4 E C 1.014 177.561 176.600 -0.089 0.000 1.064 4 E CA -0.578 55.842 56.400 0.033 0.000 0.886 4 E CB 1.112 30.820 29.700 0.013 0.000 1.036 4 E HN 0.577 nan 8.360 nan 0.000 0.413 5 R N 1.416 121.830 120.500 -0.144 0.000 2.097 5 R HA -0.199 4.144 4.340 0.005 0.000 0.236 5 R C 1.837 178.022 176.300 -0.191 0.000 1.135 5 R CA 2.199 58.120 56.100 -0.298 0.000 0.934 5 R CB -0.396 29.875 30.300 -0.048 0.000 0.846 5 R HN 0.627 nan 8.270 nan 0.000 0.431 6 c N 0.518 119.075 118.600 -0.073 0.000 2.446 6 c HA 0.008 4.581 4.570 0.005 0.000 0.279 6 c C 2.492 176.564 174.090 -0.029 0.000 1.366 6 c CA 0.481 56.786 56.329 -0.041 0.000 1.763 6 c CB -0.708 41.795 42.510 -0.013 0.000 1.929 6 c HN 0.653 nan 8.230 nan 0.000 0.509 7 E N 0.744 120.941 120.200 -0.006 0.000 2.058 7 E HA -0.256 4.097 4.350 0.005 0.000 0.194 7 E C 2.047 178.697 176.600 0.082 0.000 0.997 7 E CA 1.262 57.699 56.400 0.060 0.000 0.801 7 E CB -0.189 29.570 29.700 0.099 0.000 0.746 7 E HN 0.491 nan 8.360 nan 0.000 0.450 8 L N 0.865 122.077 121.223 -0.018 0.000 2.056 8 L HA -0.062 4.281 4.340 0.005 0.000 0.207 8 L C 2.285 179.022 176.870 -0.222 0.000 1.078 8 L CA 2.144 56.800 54.840 -0.307 0.000 0.749 8 L CB -0.801 40.885 42.059 -0.623 0.000 0.901 8 L HN 0.189 nan 8.230 nan 0.000 0.433 9 A N -0.287 122.444 122.820 -0.149 0.000 1.883 9 A HA -0.243 4.080 4.320 0.005 0.000 0.217 9 A C 2.435 179.990 177.584 -0.047 0.000 1.186 9 A CA 1.988 53.980 52.037 -0.074 0.000 0.624 9 A CB -0.572 18.410 19.000 -0.030 0.000 0.822 9 A HN 0.511 nan 8.150 nan 0.000 0.444 10 R N -1.152 119.329 120.500 -0.031 0.000 2.092 10 R HA -0.065 4.278 4.340 0.005 0.000 0.231 10 R C 2.224 178.510 176.300 -0.023 0.000 1.119 10 R CA 1.651 57.742 56.100 -0.015 0.000 0.970 10 R CB -0.632 29.668 30.300 -0.000 0.000 0.864 10 R HN 0.539 nan 8.270 nan 0.000 0.440 11 T N 1.597 116.133 114.554 -0.030 0.000 2.777 11 T HA -0.058 4.295 4.350 0.005 0.000 0.266 11 T C 1.868 176.517 174.700 -0.085 0.000 1.040 11 T CA 0.927 63.008 62.100 -0.032 0.000 1.141 11 T CB -0.072 68.797 68.868 0.001 0.000 0.868 11 T HN 0.128 nan 8.240 nan 0.000 0.444 12 L N 0.662 121.808 121.223 -0.128 0.000 2.093 12 L HA -0.054 4.289 4.340 0.005 0.000 0.208 12 L C 2.773 179.576 176.870 -0.112 0.000 1.085 12 L CA 1.200 55.948 54.840 -0.153 0.000 0.755 12 L CB -0.461 41.501 42.059 -0.161 0.000 0.904 12 L HN 0.207 nan 8.230 nan 0.000 0.435 13 K N 0.596 120.961 120.400 -0.059 0.000 2.009 13 K HA -0.237 4.086 4.320 0.005 0.000 0.210 13 K C 2.308 178.891 176.600 -0.028 0.000 1.049 13 K CA 1.499 57.771 56.287 -0.025 0.000 0.929 13 K CB -0.082 32.415 32.500 -0.004 0.000 0.714 13 K HN 0.127 nan 8.250 nan 0.000 0.440 14 R N 0.480 120.962 120.500 -0.030 0.000 2.127 14 R HA -0.067 4.276 4.340 0.005 0.000 0.238 14 R C 1.985 178.262 176.300 -0.038 0.000 1.134 14 R CA 1.159 57.245 56.100 -0.025 0.000 0.975 14 R CB -0.112 30.177 30.300 -0.018 0.000 0.865 14 R HN 0.248 nan 8.270 nan 0.000 0.447 15 L N -0.452 120.731 121.223 -0.067 0.000 2.612 15 L HA 0.170 4.513 4.340 0.005 0.000 0.230 15 L C 0.937 177.738 176.870 -0.115 0.000 1.140 15 L CA 0.441 55.225 54.840 -0.093 0.000 0.896 15 L CB 0.432 42.417 42.059 -0.123 0.000 1.065 15 L HN 0.500 nan 8.230 nan 0.000 0.447 16 G N -0.597 108.157 108.800 -0.076 0.000 2.137 16 G HA2 -0.274 3.689 3.960 0.005 0.000 0.237 16 G HA3 -0.274 3.689 3.960 0.005 0.000 0.237 16 G C 0.778 175.658 174.900 -0.034 0.000 1.002 16 G CA 0.146 45.226 45.100 -0.033 0.000 0.702 16 G HN 0.146 nan 8.290 nan 0.000 0.515 17 M N 0.259 119.786 119.600 -0.121 0.000 2.506 17 M HA 0.134 4.617 4.480 0.005 0.000 0.260 17 M C 0.842 177.222 176.300 0.134 0.000 1.104 17 M CA 0.324 55.514 55.300 -0.183 0.000 1.112 17 M CB -0.479 31.763 32.600 -0.596 0.000 1.401 17 M HN 0.269 nan 8.290 nan 0.000 0.473 18 D N 0.970 121.446 120.400 0.126 0.000 2.346 18 D HA 0.331 4.974 4.640 0.005 0.000 0.260 18 D C 1.142 177.555 176.300 0.188 0.000 1.252 18 D CA 1.130 55.240 54.000 0.182 0.000 0.895 18 D CB 0.245 41.111 40.800 0.110 0.000 1.097 18 D HN 0.543 nan 8.370 nan 0.000 0.489 19 G N 3.587 112.516 108.800 0.216 0.000 2.143 19 G HA2 -0.326 3.637 3.960 0.005 0.000 0.249 19 G HA3 -0.326 3.637 3.960 0.005 0.000 0.249 19 G C 0.216 175.203 174.900 0.144 0.000 0.981 19 G CA 0.162 45.344 45.100 0.136 0.000 0.665 19 G HN 0.591 nan 8.290 nan 0.000 0.528 20 Y N 1.057 121.461 120.300 0.173 0.000 2.569 20 Y HA 0.386 4.939 4.550 0.005 0.000 0.332 20 Y C 1.378 177.356 175.900 0.130 0.000 1.120 20 Y CA 0.359 58.551 58.100 0.153 0.000 1.416 20 Y CB 0.411 38.987 38.460 0.193 0.000 1.210 20 Y HN 0.349 nan 8.280 nan 0.000 0.528 21 R N 4.221 124.419 120.500 -0.503 0.000 3.516 21 R HA -0.210 4.133 4.340 0.005 0.000 0.271 21 R C 0.814 177.029 176.300 -0.142 0.000 1.098 21 R CA 0.998 56.903 56.100 -0.325 0.000 0.732 21 R CB -1.765 28.359 30.300 -0.294 0.000 1.152 21 R HN 1.459 nan 8.270 nan 0.000 0.455 22 G N -1.536 107.209 108.800 -0.093 0.000 2.143 22 G HA2 -0.314 3.649 3.960 0.005 0.000 0.249 22 G HA3 -0.314 3.649 3.960 0.005 0.000 0.249 22 G C 0.248 175.113 174.900 -0.058 0.000 0.981 22 G CA 0.172 45.236 45.100 -0.060 0.000 0.665 22 G HN 0.414 nan 8.290 nan 0.000 0.528 23 I N 2.439 122.980 120.570 -0.049 0.000 2.312 23 I HA 0.385 4.558 4.170 0.005 0.000 0.290 23 I C 1.157 177.258 176.117 -0.026 0.000 1.008 23 I CA -0.348 60.850 61.300 -0.171 0.000 1.226 23 I CB 1.530 39.238 38.000 -0.488 0.000 1.371 23 I HN 0.322 nan 8.210 nan 0.000 0.468 24 S N 6.000 121.692 115.700 -0.013 0.000 2.589 24 S HA 0.184 4.657 4.470 0.005 0.000 0.265 24 S C 1.188 175.899 174.600 0.185 0.000 1.342 24 S CA -0.601 57.654 58.200 0.091 0.000 1.005 24 S CB 1.178 64.425 63.200 0.079 0.000 0.909 24 S HN 0.673 nan 8.310 nan 0.000 0.555 25 L N 1.125 122.491 121.223 0.239 0.000 2.083 25 L HA -0.125 4.218 4.340 0.005 0.000 0.209 25 L C 2.881 179.899 176.870 0.246 0.000 1.083 25 L CA 1.785 56.803 54.840 0.296 0.000 0.752 25 L CB -1.157 41.009 42.059 0.177 0.000 0.899 25 L HN 1.006 nan 8.230 nan 0.000 0.433 26 A N -0.179 122.754 122.820 0.187 0.000 1.940 26 A HA -0.240 4.083 4.320 0.005 0.000 0.219 26 A C 1.947 179.636 177.584 0.174 0.000 1.176 26 A CA 1.857 54.015 52.037 0.202 0.000 0.631 26 A CB -0.552 18.569 19.000 0.202 0.000 0.814 26 A HN 0.515 nan 8.150 nan 0.000 0.446 27 N N -1.204 117.575 118.700 0.132 0.000 2.188 27 N HA -0.156 4.587 4.740 0.005 0.000 0.184 27 N C 1.598 177.136 175.510 0.047 0.000 1.018 27 N CA 1.302 54.423 53.050 0.119 0.000 0.858 27 N CB -0.362 38.131 38.487 0.009 0.000 0.989 27 N HN 0.783 nan 8.380 nan 0.000 0.426 28 W N 1.011 122.319 121.300 0.014 0.000 2.388 28 W HA 0.032 4.695 4.660 0.004 0.000 0.294 28 W C 2.371 178.904 176.519 0.024 0.000 1.212 28 W CA 0.105 57.428 57.345 -0.036 0.000 1.271 28 W CB -0.052 29.382 29.460 -0.043 0.000 1.126 28 W HN -0.001 nan 8.180 nan 0.000 0.535 29 M N -0.890 118.853 119.600 0.238 0.000 2.099 29 M HA -0.179 4.304 4.480 0.005 0.000 0.262 29 M C 2.246 178.507 176.300 -0.064 0.000 1.067 29 M CA 1.156 56.533 55.300 0.129 0.000 1.124 29 M CB -1.917 30.765 32.600 0.138 0.000 1.353 29 M HN 0.159 nan 8.290 nan 0.000 0.410 30 c N 0.790 119.196 118.600 -0.323 0.000 2.401 30 c HA -0.195 4.379 4.570 0.005 0.000 0.276 30 c C 2.842 176.904 174.090 -0.046 0.000 1.233 30 c CA 1.112 57.106 56.329 -0.559 0.000 1.753 30 c CB -1.281 41.035 42.510 -0.324 0.000 2.029 30 c HN 0.525 nan 8.230 nan 0.000 0.478 31 L N 1.939 123.224 121.223 0.103 0.000 1.994 31 L HA 0.044 4.387 4.340 0.005 0.000 0.208 31 L C 2.687 179.598 176.870 0.069 0.000 1.071 31 L CA 2.736 57.644 54.840 0.114 0.000 0.745 31 L CB -1.065 40.981 42.059 -0.021 0.000 0.892 31 L HN 0.342 nan 8.230 nan 0.000 0.431 32 A N -0.736 122.155 122.820 0.119 0.000 1.933 32 A HA -0.223 4.101 4.320 0.005 0.000 0.218 32 A C 2.385 179.879 177.584 -0.150 0.000 1.175 32 A CA 1.780 53.831 52.037 0.024 0.000 0.628 32 A CB -0.660 18.358 19.000 0.029 0.000 0.814 32 A HN 0.426 nan 8.150 nan 0.000 0.444 33 K N -0.596 119.620 120.400 -0.307 0.000 1.991 33 K HA -0.196 4.127 4.320 0.005 0.000 0.212 33 K C 1.744 177.902 176.600 -0.737 0.000 1.049 33 K CA 1.944 57.718 56.287 -0.855 0.000 0.932 33 K CB -0.495 31.504 32.500 -0.835 0.000 0.717 33 K HN 0.717 nan 8.250 nan 0.000 0.441 34 W N 1.233 122.436 121.300 -0.161 0.000 2.658 34 W HA 0.000 4.662 4.660 0.002 0.000 0.263 34 W C 2.244 178.731 176.519 -0.055 0.000 1.274 34 W CA -0.194 57.097 57.345 -0.090 0.000 1.343 34 W CB 0.246 29.670 29.460 -0.060 0.000 1.106 34 W HN 0.139 nan 8.180 nan 0.000 0.615 35 E N -0.217 120.040 120.200 0.095 0.000 2.051 35 E HA -0.109 4.244 4.350 0.005 0.000 0.189 35 E C 2.010 178.631 176.600 0.034 0.000 0.979 35 E CA 1.813 58.268 56.400 0.092 0.000 0.803 35 E CB -0.490 29.258 29.700 0.079 0.000 0.761 35 E HN 0.284 nan 8.360 nan 0.000 0.451 36 S N -2.176 113.493 115.700 -0.053 0.000 2.787 36 S HA 0.318 4.791 4.470 0.005 0.000 0.255 36 S C 1.297 175.819 174.600 -0.129 0.000 1.051 36 S CA 0.478 58.642 58.200 -0.059 0.000 1.124 36 S CB 0.970 64.146 63.200 -0.041 0.000 1.104 36 S HN 0.244 nan 8.310 nan 0.000 0.623 37 G N 1.431 110.057 108.800 -0.290 0.000 2.249 37 G HA2 -0.306 3.657 3.960 0.005 0.000 0.273 37 G HA3 -0.306 3.657 3.960 0.005 0.000 0.273 37 G C 0.212 174.918 174.900 -0.324 0.000 1.036 37 G CA 0.090 44.933 45.100 -0.429 0.000 0.824 37 G HN 0.915 nan 8.290 nan 0.000 0.504 38 Y N -3.045 117.193 120.300 -0.103 0.000 3.929 38 Y HA -0.190 4.364 4.550 0.006 0.000 0.225 38 Y C 0.748 176.659 175.900 0.018 0.000 1.200 38 Y CA 0.475 58.528 58.100 -0.079 0.000 1.791 38 Y CB -2.243 36.206 38.460 -0.019 0.000 1.561 38 Y HN 0.756 nan 8.280 nan 0.000 0.657 39 N N 0.583 119.334 118.700 0.085 0.000 2.446 39 N HA 0.319 5.062 4.740 0.005 0.000 0.265 39 N C 0.929 176.478 175.510 0.066 0.000 0.975 39 N CA 0.216 53.318 53.050 0.086 0.000 0.928 39 N CB 1.235 39.745 38.487 0.038 0.000 1.160 39 N HN 0.206 nan 8.380 nan 0.000 0.495 40 T N 0.816 115.431 114.554 0.101 0.000 2.962 40 T HA -0.107 4.246 4.350 0.005 0.000 0.270 40 T C 1.218 175.962 174.700 0.073 0.000 1.088 40 T CA 0.773 62.920 62.100 0.078 0.000 1.127 40 T CB -0.114 68.823 68.868 0.115 0.000 0.883 40 T HN 0.611 nan 8.240 nan 0.000 0.493 41 R N 1.367 121.905 120.500 0.064 0.000 2.334 41 R HA 0.534 4.877 4.340 0.005 0.000 0.216 41 R C 0.770 177.110 176.300 0.066 0.000 0.905 41 R CA 0.134 56.275 56.100 0.068 0.000 1.064 41 R CB -0.625 29.705 30.300 0.049 0.000 1.046 41 R HN 0.389 nan 8.270 nan 0.000 0.508 42 A N 2.259 125.112 122.820 0.056 0.000 2.548 42 A HA 0.252 4.575 4.320 0.005 0.000 0.247 42 A C 0.272 177.879 177.584 0.038 0.000 1.067 42 A CA 0.394 52.456 52.037 0.042 0.000 0.757 42 A CB 0.047 19.068 19.000 0.035 0.000 0.996 42 A HN 0.517 nan 8.150 nan 0.000 0.504 43 T N 0.128 114.682 114.554 0.001 0.000 2.900 43 T HA 0.631 4.984 4.350 0.005 0.000 0.295 43 T C -0.800 173.868 174.700 -0.053 0.000 1.044 43 T CA -0.910 61.139 62.100 -0.085 0.000 0.995 43 T CB 1.605 70.388 68.868 -0.143 0.000 1.072 43 T HN 0.667 nan 8.240 nan 0.000 0.473 44 N N 0.695 119.349 118.700 -0.076 0.000 2.480 44 N HA 0.381 5.124 4.740 0.005 0.000 0.289 44 N C -1.925 173.597 175.510 0.019 0.000 1.073 44 N CA -0.707 52.343 53.050 -0.001 0.000 0.885 44 N CB 1.263 39.763 38.487 0.021 0.000 1.421 44 N HN 0.756 nan 8.380 nan 0.000 0.503 45 Y N 3.085 123.346 120.300 -0.066 0.000 2.308 45 Y HA 0.492 5.044 4.550 0.004 0.000 0.329 45 Y C -0.673 175.216 175.900 -0.019 0.000 1.111 45 Y CA -0.683 57.385 58.100 -0.053 0.000 1.179 45 Y CB 0.885 39.322 38.460 -0.039 0.000 1.201 45 Y HN 0.492 nan 8.280 nan 0.000 0.483 46 N N 5.494 123.771 118.700 -0.705 0.000 2.706 46 N HA 0.273 5.016 4.740 0.005 0.000 0.240 46 N C 0.405 175.435 175.510 -0.800 0.000 1.039 46 N CA 0.247 52.989 53.050 -0.513 0.000 0.888 46 N CB 1.644 39.980 38.487 -0.252 0.000 1.128 46 N HN 0.868 nan 8.380 nan 0.000 0.512 47 A N 1.734 124.145 122.820 -0.682 0.000 1.978 47 A HA -0.110 4.213 4.320 0.005 0.000 0.220 47 A C 2.061 179.525 177.584 -0.199 0.000 1.170 47 A CA 2.062 53.851 52.037 -0.414 0.000 0.636 47 A CB -0.605 18.348 19.000 -0.078 0.000 0.810 47 A HN 0.585 nan 8.150 nan 0.000 0.448 48 G N 0.105 108.808 108.800 -0.161 0.000 2.422 48 G HA2 -0.175 3.788 3.960 0.005 0.000 0.218 48 G HA3 -0.175 3.788 3.960 0.005 0.000 0.218 48 G C 1.030 175.881 174.900 -0.081 0.000 1.146 48 G CA 1.436 46.483 45.100 -0.087 0.000 0.769 48 G HN 0.717 nan 8.290 nan 0.000 0.547 49 D N -1.787 118.541 120.400 -0.119 0.000 2.527 49 D HA 0.064 4.707 4.640 0.005 0.000 0.224 49 D C 0.958 177.204 176.300 -0.090 0.000 1.217 49 D CA -0.515 53.434 54.000 -0.086 0.000 0.819 49 D CB -0.197 40.560 40.800 -0.072 0.000 1.061 49 D HN 0.232 nan 8.370 nan 0.000 0.515 50 R N -0.041 120.380 120.500 -0.133 0.000 3.776 50 R HA -0.139 4.204 4.340 0.005 0.000 0.312 50 R C -0.224 176.107 176.300 0.051 0.000 1.181 50 R CA 0.991 57.088 56.100 -0.006 0.000 0.836 50 R CB -2.694 27.652 30.300 0.077 0.000 1.324 50 R HN 0.497 nan 8.270 nan 0.000 0.501 51 S N -1.479 114.176 115.700 -0.076 0.000 2.664 51 S HA 0.768 5.241 4.470 0.005 0.000 0.304 51 S C 0.063 174.690 174.600 0.045 0.000 1.099 51 S CA -0.629 57.578 58.200 0.012 0.000 1.003 51 S CB 2.853 66.024 63.200 -0.049 0.000 1.092 51 S HN 0.081 nan 8.310 nan 0.000 0.525 52 T N 1.546 116.169 114.554 0.115 0.000 2.893 52 T HA 0.513 4.866 4.350 0.005 0.000 0.291 52 T C -1.637 173.027 174.700 -0.061 0.000 1.028 52 T CA -0.725 61.369 62.100 -0.009 0.000 0.995 52 T CB 1.360 70.155 68.868 -0.122 0.000 1.051 52 T HN 0.641 nan 8.240 nan 0.000 0.470 53 D N 1.564 121.894 120.400 -0.118 0.000 2.193 53 D HA 0.361 5.004 4.640 0.005 0.000 0.244 53 D C -0.985 175.248 176.300 -0.110 0.000 1.064 53 D CA -0.072 53.949 54.000 0.036 0.000 0.845 53 D CB 1.314 42.182 40.800 0.114 0.000 1.148 53 D HN 0.430 nan 8.370 nan 0.000 0.464 54 Y N 0.459 120.866 120.300 0.180 0.000 2.364 54 Y HA 0.487 5.040 4.550 0.006 0.000 0.340 54 Y C 1.145 177.131 175.900 0.143 0.000 0.975 54 Y CA -0.191 57.996 58.100 0.146 0.000 1.089 54 Y CB 2.078 40.619 38.460 0.136 0.000 1.192 54 Y HN 0.662 nan 8.280 nan 0.000 0.454 55 G N 2.066 111.009 108.800 0.239 0.000 2.681 55 G HA2 -0.301 3.662 3.960 0.005 0.000 0.220 55 G HA3 -0.301 3.662 3.960 0.005 0.000 0.220 55 G C 0.578 175.511 174.900 0.056 0.000 1.353 55 G CA -0.064 45.123 45.100 0.144 0.000 0.872 55 G HN 0.835 nan 8.290 nan 0.000 0.557 56 I N -0.928 119.594 120.570 -0.080 0.000 2.361 56 I HA 0.057 4.230 4.170 0.005 0.000 0.251 56 I C 1.989 177.904 176.117 -0.337 0.000 1.133 56 I CA 1.739 62.877 61.300 -0.270 0.000 1.413 56 I CB -0.136 37.568 38.000 -0.494 0.000 1.073 56 I HN 0.369 nan 8.210 nan 0.000 0.424 57 F N 0.814 120.786 119.950 0.037 0.000 2.727 57 F HA 0.217 4.748 4.527 0.006 0.000 0.302 57 F C 0.752 176.653 175.800 0.169 0.000 1.097 57 F CA -0.448 57.553 58.000 0.003 0.000 1.330 57 F CB -0.309 38.699 39.000 0.014 0.000 1.084 57 F HN 0.004 nan 8.300 nan 0.000 0.578 58 Q N 1.050 121.046 119.800 0.327 0.000 2.443 58 Q HA -0.217 4.126 4.340 0.005 0.000 0.337 58 Q C -0.224 176.070 176.000 0.490 0.000 1.401 58 Q CA 0.627 56.637 55.803 0.346 0.000 0.943 58 Q CB -1.818 27.091 28.738 0.286 0.000 1.177 58 Q HN 0.451 nan 8.270 nan 0.000 0.394 59 I N 1.118 121.980 120.570 0.487 0.000 2.441 59 I HA 0.098 4.271 4.170 0.005 0.000 0.287 59 I C 1.243 177.638 176.117 0.462 0.000 1.049 59 I CA -0.131 61.450 61.300 0.467 0.000 1.381 59 I CB 0.709 38.941 38.000 0.388 0.000 1.409 59 I HN 0.175 nan 8.210 nan 0.000 0.523 60 N N 3.777 122.772 118.700 0.492 0.000 2.529 60 N HA 0.018 4.761 4.740 0.005 0.000 0.278 60 N C 0.947 176.672 175.510 0.359 0.000 1.146 60 N CA -0.089 53.206 53.050 0.408 0.000 0.980 60 N CB 1.374 40.087 38.487 0.376 0.000 1.124 60 N HN 0.695 nan 8.380 nan 0.000 0.458 61 S N 3.167 119.032 115.700 0.274 0.000 2.515 61 S HA -0.068 4.405 4.470 0.005 0.000 0.231 61 S C 1.692 176.272 174.600 -0.034 0.000 0.987 61 S CA 0.287 58.595 58.200 0.180 0.000 0.936 61 S CB 0.046 63.414 63.200 0.280 0.000 0.766 61 S HN 0.712 nan 8.310 nan 0.000 0.528 62 R N 0.175 120.545 120.500 -0.217 0.000 2.075 62 R HA 0.106 4.449 4.340 0.005 0.000 0.226 62 R C 1.130 176.974 176.300 -0.760 0.000 1.114 62 R CA 1.424 57.185 56.100 -0.565 0.000 0.972 62 R CB -0.180 29.576 30.300 -0.906 0.000 0.869 62 R HN 0.511 nan 8.270 nan 0.000 0.437 63 F N -2.551 117.204 119.950 -0.325 0.000 2.559 63 F HA 0.216 4.746 4.527 0.005 0.000 0.286 63 F C 1.195 176.547 175.800 -0.747 0.000 1.108 63 F CA -0.019 57.550 58.000 -0.717 0.000 1.436 63 F CB -0.032 38.190 39.000 -1.296 0.000 1.130 63 F HN 0.008 nan 8.300 nan 0.000 0.584 64 W N -0.830 120.543 121.300 0.122 0.000 3.033 64 W HA 0.244 4.906 4.660 0.005 0.000 0.250 64 W C 0.585 177.109 176.519 0.008 0.000 1.105 64 W CA -0.054 57.328 57.345 0.062 0.000 1.655 64 W CB -0.092 29.422 29.460 0.091 0.000 1.001 64 W HN -0.121 nan 8.180 nan 0.000 0.653 65 c N 0.287 119.021 118.600 0.223 0.000 2.562 65 c HA 0.700 5.273 4.570 0.005 0.000 0.332 65 c C -0.355 173.744 174.090 0.015 0.000 1.201 65 c CA -1.148 55.235 56.329 0.091 0.000 1.803 65 c CB 0.866 43.416 42.510 0.067 0.000 2.328 65 c HN 0.222 nan 8.230 nan 0.000 0.500 66 N N 0.959 119.643 118.700 -0.026 0.000 2.425 66 N HA 0.410 5.153 4.740 0.005 0.000 0.268 66 N C 0.124 175.598 175.510 -0.060 0.000 0.991 66 N CA -0.135 52.894 53.050 -0.034 0.000 0.931 66 N CB 1.072 39.543 38.487 -0.025 0.000 1.130 66 N HN 0.855 nan 8.380 nan 0.000 0.493 67 D N 2.101 122.484 120.400 -0.028 0.000 2.433 67 D HA 0.210 4.853 4.640 0.005 0.000 0.211 67 D C 1.209 177.517 176.300 0.013 0.000 1.114 67 D CA 0.301 54.290 54.000 -0.018 0.000 0.837 67 D CB -0.214 40.626 40.800 0.066 0.000 0.984 67 D HN 0.683 nan 8.370 nan 0.000 0.505 68 G N 1.859 110.663 108.800 0.007 0.000 2.304 68 G HA2 -0.428 3.536 3.960 0.005 0.000 0.252 68 G HA3 -0.428 3.536 3.960 0.005 0.000 0.252 68 G C 1.015 175.924 174.900 0.016 0.000 1.014 68 G CA 0.701 45.805 45.100 0.007 0.000 0.619 68 G HN 0.605 nan 8.290 nan 0.000 0.525 69 K N 0.142 120.563 120.400 0.034 0.000 2.372 69 K HA 0.383 4.706 4.320 0.005 0.000 0.200 69 K C 0.092 176.721 176.600 0.048 0.000 1.022 69 K CA 0.460 56.770 56.287 0.039 0.000 1.125 69 K CB 0.462 32.989 32.500 0.044 0.000 0.855 69 K HN 0.226 nan 8.250 nan 0.000 0.524 70 T N 3.957 118.533 114.554 0.037 0.000 2.767 70 T HA 0.293 4.646 4.350 0.005 0.000 0.288 70 T C -2.567 172.117 174.700 -0.026 0.000 0.963 70 T CA -1.576 60.535 62.100 0.018 0.000 1.019 70 T CB 1.406 70.278 68.868 0.006 0.000 0.923 70 T HN 0.042 nan 8.240 nan 0.000 0.468 71 P HA 0.254 nan 4.420 nan 0.000 0.266 71 P C 1.010 178.256 177.300 -0.089 0.000 1.195 71 P CA 0.353 63.425 63.100 -0.047 0.000 0.768 71 P CB 0.242 31.922 31.700 -0.034 0.000 0.838 72 G N 1.423 110.172 108.800 -0.085 0.000 2.203 72 G HA2 -0.171 3.792 3.960 0.005 0.000 0.263 72 G HA3 -0.171 3.792 3.960 0.005 0.000 0.263 72 G C 0.464 175.261 174.900 -0.171 0.000 1.012 72 G CA 0.033 45.064 45.100 -0.115 0.000 0.749 72 G HN 0.870 nan 8.290 nan 0.000 0.512 73 A N -0.886 121.844 122.820 -0.150 0.000 2.477 73 A HA 0.627 4.950 4.320 0.005 0.000 0.246 73 A C 1.398 178.891 177.584 -0.152 0.000 1.078 73 A CA 0.613 52.544 52.037 -0.176 0.000 0.770 73 A CB 0.851 19.785 19.000 -0.110 0.000 1.011 73 A HN 0.986 nan 8.150 nan 0.000 0.494 74 V N 2.049 121.850 119.914 -0.188 0.000 3.085 74 V HA 0.003 4.127 4.120 0.005 0.000 0.245 74 V C 1.123 177.121 176.094 -0.159 0.000 1.114 74 V CA 0.852 63.063 62.300 -0.150 0.000 1.108 74 V CB -1.203 30.528 31.823 -0.153 0.000 0.798 74 V HN 1.056 nan 8.190 nan 0.000 0.471 75 N N 0.513 119.112 118.700 -0.169 0.000 2.705 75 N HA -0.263 4.480 4.740 0.005 0.000 0.255 75 N C 0.850 176.149 175.510 -0.351 0.000 1.008 75 N CA 0.787 53.733 53.050 -0.174 0.000 0.742 75 N CB -0.891 37.519 38.487 -0.128 0.000 0.906 75 N HN 0.543 nan 8.380 nan 0.000 0.541 76 A N -0.734 121.942 122.820 -0.240 0.000 2.024 76 A HA -0.141 4.182 4.320 0.005 0.000 0.220 76 A C 2.365 179.907 177.584 -0.071 0.000 1.164 76 A CA 1.526 53.451 52.037 -0.187 0.000 0.643 76 A CB -0.498 18.487 19.000 -0.024 0.000 0.806 76 A HN 0.687 nan 8.150 nan 0.000 0.451 77 c N -1.898 116.760 118.600 0.097 0.000 2.562 77 c HA 0.198 4.771 4.570 0.005 0.000 0.266 77 c C 0.671 174.843 174.090 0.137 0.000 1.382 77 c CA 0.166 56.587 56.329 0.153 0.000 1.742 77 c CB -1.950 40.669 42.510 0.181 0.000 1.812 77 c HN 0.806 nan 8.230 nan 0.000 0.559 78 H N -0.882 118.246 119.070 0.097 0.000 2.677 78 H HA -0.141 4.418 4.556 0.005 0.000 0.321 78 H C -0.381 174.974 175.328 0.046 0.000 1.171 78 H CA 0.476 56.559 56.048 0.058 0.000 1.139 78 H CB -1.551 28.241 29.762 0.049 0.000 1.515 78 H HN 0.464 nan 8.280 nan 0.000 0.423 79 L N 0.055 121.330 121.223 0.087 0.000 2.422 79 L HA 0.417 4.760 4.340 0.005 0.000 0.264 79 L C 0.253 177.132 176.870 0.015 0.000 0.984 79 L CA -0.890 53.985 54.840 0.058 0.000 0.819 79 L CB 2.170 44.265 42.059 0.060 0.000 1.330 79 L HN 0.270 nan 8.230 nan 0.000 0.410 80 S N 0.345 116.041 115.700 -0.007 0.000 2.564 80 S HA 0.041 4.514 4.470 0.005 0.000 0.278 80 S C 1.133 175.668 174.600 -0.108 0.000 1.333 80 S CA -0.633 57.538 58.200 -0.049 0.000 1.048 80 S CB 0.914 64.090 63.200 -0.040 0.000 0.900 80 S HN 0.752 nan 8.310 nan 0.000 0.505 81 c N 3.496 121.961 118.600 -0.226 0.000 2.419 81 c HA -0.045 4.528 4.570 0.005 0.000 0.283 81 c C 2.880 176.730 174.090 -0.401 0.000 1.373 81 c CA 1.004 57.050 56.329 -0.473 0.000 1.781 81 c CB -1.983 39.875 42.510 -1.087 0.000 1.886 81 c HN 1.015 nan 8.230 nan 0.000 0.520 82 S N 1.523 117.090 115.700 -0.222 0.000 2.447 82 S HA -0.038 4.435 4.470 0.005 0.000 0.233 82 S C 1.857 176.432 174.600 -0.042 0.000 1.006 82 S CA 1.146 59.286 58.200 -0.099 0.000 0.957 82 S CB -0.391 62.780 63.200 -0.049 0.000 0.773 82 S HN 0.632 nan 8.310 nan 0.000 0.507 83 A N 1.765 124.560 122.820 -0.041 0.000 2.067 83 A HA 0.256 4.579 4.320 0.005 0.000 0.219 83 A C 2.029 179.626 177.584 0.022 0.000 1.158 83 A CA 0.872 52.907 52.037 -0.002 0.000 0.661 83 A CB -0.646 18.357 19.000 0.005 0.000 0.801 83 A HN 0.596 nan 8.150 nan 0.000 0.452 84 L N -0.929 120.309 121.223 0.024 0.000 2.591 84 L HA 0.173 4.516 4.340 0.005 0.000 0.228 84 L C 0.950 177.882 176.870 0.105 0.000 1.133 84 L CA 0.116 55.004 54.840 0.081 0.000 0.880 84 L CB -0.137 42.002 42.059 0.133 0.000 1.033 84 L HN 0.309 nan 8.230 nan 0.000 0.450 85 L N -0.742 120.531 121.223 0.084 0.000 2.857 85 L HA 0.207 4.550 4.340 0.005 0.000 0.249 85 L C 0.578 177.486 176.870 0.063 0.000 1.172 85 L CA -0.122 54.776 54.840 0.097 0.000 0.980 85 L CB 0.223 42.353 42.059 0.119 0.000 1.299 85 L HN 0.284 nan 8.230 nan 0.000 0.535 86 Q N 0.014 119.845 119.800 0.051 0.000 2.368 86 Q HA 0.033 4.377 4.340 0.005 0.000 0.237 86 Q C 0.174 176.201 176.000 0.046 0.000 0.987 86 Q CA -0.472 55.354 55.803 0.038 0.000 0.896 86 Q CB 1.281 30.037 28.738 0.031 0.000 1.241 86 Q HN 0.027 nan 8.270 nan 0.000 0.485 87 D N 0.433 120.849 120.400 0.026 0.000 2.178 87 D HA -0.103 4.541 4.640 0.005 0.000 0.202 87 D C 0.270 176.602 176.300 0.053 0.000 0.974 87 D CA 0.973 54.980 54.000 0.012 0.000 0.841 87 D CB -0.083 40.691 40.800 -0.043 0.000 0.953 87 D HN 0.368 nan 8.370 nan 0.000 0.478 88 N N 0.916 119.644 118.700 0.047 0.000 2.430 88 N HA 0.023 4.766 4.740 0.005 0.000 0.265 88 N C 0.630 176.182 175.510 0.071 0.000 1.100 88 N CA -0.147 52.940 53.050 0.061 0.000 0.961 88 N CB 0.376 38.881 38.487 0.030 0.000 1.075 88 N HN 0.112 nan 8.380 nan 0.000 0.478 89 I N 0.912 121.534 120.570 0.087 0.000 3.861 89 I HA 0.337 4.511 4.170 0.005 0.000 0.329 89 I C 1.322 177.444 176.117 0.008 0.000 1.321 89 I CA -0.323 60.997 61.300 0.032 0.000 1.126 89 I CB -0.006 37.968 38.000 -0.044 0.000 1.018 89 I HN 0.404 nan 8.210 nan 0.000 0.407 90 A N 1.715 124.540 122.820 0.007 0.000 1.940 90 A HA -0.197 4.126 4.320 0.005 0.000 0.219 90 A C 1.933 179.510 177.584 -0.011 0.000 1.176 90 A CA 2.104 54.133 52.037 -0.014 0.000 0.631 90 A CB -0.502 18.492 19.000 -0.010 0.000 0.814 90 A HN 0.503 nan 8.150 nan 0.000 0.446 91 D N -0.106 120.300 120.400 0.010 0.000 2.149 91 D HA 0.009 4.652 4.640 0.005 0.000 0.201 91 D C 2.278 178.600 176.300 0.037 0.000 0.972 91 D CA 1.328 55.339 54.000 0.019 0.000 0.835 91 D CB -0.394 40.422 40.800 0.027 0.000 0.966 91 D HN 0.421 nan 8.370 nan 0.000 0.476 92 A N 0.889 123.748 122.820 0.065 0.000 1.908 92 A HA -0.146 4.177 4.320 0.005 0.000 0.218 92 A C 2.554 180.228 177.584 0.150 0.000 1.181 92 A CA 1.196 53.319 52.037 0.144 0.000 0.627 92 A CB -0.795 18.297 19.000 0.153 0.000 0.818 92 A HN 0.132 nan 8.150 nan 0.000 0.445 93 V N -0.221 119.733 119.914 0.066 0.000 2.343 93 V HA -0.251 3.872 4.120 0.005 0.000 0.247 93 V C 3.054 179.030 176.094 -0.196 0.000 1.051 93 V CA 1.979 64.219 62.300 -0.099 0.000 1.036 93 V CB -1.146 30.591 31.823 -0.144 0.000 0.654 93 V HN 0.625 nan 8.190 nan 0.000 0.451 94 A N -1.455 121.293 122.820 -0.119 0.000 1.972 94 A HA -0.276 4.047 4.320 0.005 0.000 0.219 94 A C 2.381 179.908 177.584 -0.095 0.000 1.169 94 A CA 2.031 53.996 52.037 -0.120 0.000 0.635 94 A CB -1.050 17.919 19.000 -0.053 0.000 0.810 94 A HN 0.610 nan 8.150 nan 0.000 0.446 95 c N -0.979 117.594 118.600 -0.046 0.000 2.466 95 c HA 0.225 4.798 4.570 0.005 0.000 0.278 95 c C 3.170 177.182 174.090 -0.130 0.000 1.288 95 c CA 0.909 57.218 56.329 -0.033 0.000 1.722 95 c CB -1.240 41.297 42.510 0.045 0.000 2.017 95 c HN 0.678 nan 8.230 nan 0.000 0.488 96 A N 0.399 123.131 122.820 -0.146 0.000 1.940 96 A HA -0.208 4.116 4.320 0.005 0.000 0.219 96 A C 2.192 179.685 177.584 -0.150 0.000 1.176 96 A CA 1.875 53.797 52.037 -0.191 0.000 0.631 96 A CB -0.558 18.066 19.000 -0.627 0.000 0.814 96 A HN 0.769 nan 8.150 nan 0.000 0.446 97 K N -1.022 119.211 120.400 -0.278 0.000 2.057 97 K HA -0.155 4.168 4.320 0.005 0.000 0.206 97 K C 2.326 178.923 176.600 -0.006 0.000 1.050 97 K CA 1.386 57.515 56.287 -0.265 0.000 0.935 97 K CB -0.143 31.957 32.500 -0.668 0.000 0.715 97 K HN 0.338 nan 8.250 nan 0.000 0.439 98 R N 1.523 121.985 120.500 -0.064 0.000 2.083 98 R HA -0.124 4.219 4.340 0.005 0.000 0.237 98 R C 1.917 178.124 176.300 -0.156 0.000 1.137 98 R CA 1.530 57.618 56.100 -0.019 0.000 0.951 98 R CB -0.932 29.389 30.300 0.034 0.000 0.851 98 R HN -0.030 nan 8.270 nan 0.000 0.434 99 V N 0.722 120.330 119.914 -0.510 0.000 2.282 99 V HA -0.264 3.860 4.120 0.005 0.000 0.249 99 V C 2.242 178.134 176.094 -0.335 0.000 1.057 99 V CA 2.039 63.795 62.300 -0.908 0.000 1.032 99 V CB -0.800 30.335 31.823 -1.146 0.000 0.645 99 V HN 0.479 nan 8.190 nan 0.000 0.447 100 V N -1.755 118.107 119.914 -0.087 0.000 3.510 100 V HA 0.049 4.173 4.120 0.005 0.000 0.270 100 V C 2.073 178.194 176.094 0.044 0.000 1.201 100 V CA 1.041 63.348 62.300 0.013 0.000 1.166 100 V CB -0.984 30.925 31.823 0.144 0.000 0.825 100 V HN 0.415 nan 8.190 nan 0.000 0.484 101 R N 0.337 120.880 120.500 0.071 0.000 2.276 101 R HA 0.096 4.440 4.340 0.005 0.000 0.203 101 R C 0.177 176.501 176.300 0.040 0.000 1.017 101 R CA 0.343 56.483 56.100 0.066 0.000 1.010 101 R CB -0.120 30.243 30.300 0.105 0.000 0.900 101 R HN 0.518 nan 8.270 nan 0.000 0.469 102 D N 0.311 120.734 120.400 0.038 0.000 2.362 102 D HA 0.036 4.679 4.640 0.005 0.000 0.242 102 D C -1.510 174.784 176.300 -0.010 0.000 1.132 102 D CA -1.802 52.218 54.000 0.034 0.000 0.907 102 D CB 0.884 41.724 40.800 0.067 0.000 1.195 102 D HN -0.196 nan 8.370 nan 0.000 0.429 103 P HA -0.166 nan 4.420 nan 0.000 0.216 103 P C 0.807 178.080 177.300 -0.045 0.000 1.150 103 P CA 1.431 64.513 63.100 -0.030 0.000 0.843 103 P CB 0.253 31.939 31.700 -0.024 0.000 0.787 104 Q N -0.821 118.948 119.800 -0.051 0.000 2.226 104 Q HA 0.077 4.420 4.340 0.005 0.000 0.204 104 Q C 1.600 177.540 176.000 -0.100 0.000 0.975 104 Q CA 1.203 56.968 55.803 -0.064 0.000 0.866 104 Q CB -1.141 27.555 28.738 -0.069 0.000 0.915 104 Q HN 0.239 nan 8.270 nan 0.000 0.440 105 G N 1.012 109.747 108.800 -0.109 0.000 2.574 105 G HA2 -0.401 3.562 3.960 0.005 0.000 0.286 105 G HA3 -0.401 3.562 3.960 0.005 0.000 0.286 105 G C 0.691 175.475 174.900 -0.193 0.000 1.212 105 G CA 0.167 45.177 45.100 -0.150 0.000 0.979 105 G HN 0.417 nan 8.290 nan 0.000 0.557 106 I N 1.041 121.402 120.570 -0.348 0.000 3.001 106 I HA 0.050 4.223 4.170 0.005 0.000 0.268 106 I C 2.676 178.620 176.117 -0.288 0.000 1.267 106 I CA 1.270 62.322 61.300 -0.413 0.000 1.472 106 I CB -0.165 37.188 38.000 -1.079 0.000 1.089 106 I HN 0.492 nan 8.210 nan 0.000 0.468 107 R N 0.407 120.760 120.500 -0.244 0.000 2.293 107 R HA -0.078 4.265 4.340 0.005 0.000 0.219 107 R C 2.216 178.561 176.300 0.075 0.000 1.091 107 R CA 0.923 57.050 56.100 0.044 0.000 1.004 107 R CB -0.221 30.108 30.300 0.047 0.000 0.865 107 R HN 0.457 nan 8.270 nan 0.000 0.469 108 A N 0.232 123.028 122.820 -0.040 0.000 2.024 108 A HA -0.131 4.192 4.320 0.005 0.000 0.220 108 A C 0.275 177.797 177.584 -0.104 0.000 1.164 108 A CA 0.656 52.597 52.037 -0.159 0.000 0.643 108 A CB -0.144 18.609 19.000 -0.412 0.000 0.806 108 A HN 0.281 nan 8.150 nan 0.000 0.451 109 W N 0.039 121.364 121.300 0.042 0.000 2.316 109 W HA 0.388 5.051 4.660 0.005 0.000 0.308 109 W C 0.683 177.299 176.519 0.160 0.000 1.106 109 W CA -0.839 56.572 57.345 0.110 0.000 1.262 109 W CB 1.148 30.681 29.460 0.122 0.000 1.233 109 W HN -0.021 nan 8.180 nan 0.000 0.447 110 V N 3.746 123.850 119.914 0.317 0.000 2.332 110 V HA -0.338 3.785 4.120 0.005 0.000 0.248 110 V C 2.373 178.589 176.094 0.204 0.000 1.055 110 V CA 2.598 65.028 62.300 0.216 0.000 1.038 110 V CB -1.202 30.706 31.823 0.143 0.000 0.651 110 V HN 0.734 nan 8.190 nan 0.000 0.450 111 A N -0.873 122.084 122.820 0.228 0.000 1.986 111 A HA -0.310 4.014 4.320 0.005 0.000 0.220 111 A C 1.942 179.605 177.584 0.132 0.000 1.171 111 A CA 2.139 54.268 52.037 0.155 0.000 0.640 111 A CB -0.948 18.172 19.000 0.200 0.000 0.811 111 A HN 0.781 nan 8.150 nan 0.000 0.451 112 W N 0.557 121.900 121.300 0.073 0.000 2.381 112 W HA -0.138 4.525 4.660 0.005 0.000 0.301 112 W C 2.326 178.841 176.519 -0.007 0.000 1.205 112 W CA 1.788 59.144 57.345 0.019 0.000 1.285 112 W CB -0.114 29.362 29.460 0.026 0.000 1.133 112 W HN 0.254 nan 8.180 nan 0.000 0.521 113 R N -0.044 120.518 120.500 0.104 0.000 2.096 113 R HA -0.163 4.181 4.340 0.005 0.000 0.235 113 R C 1.845 178.021 176.300 -0.206 0.000 1.127 113 R CA 1.683 57.732 56.100 -0.084 0.000 0.968 113 R CB -0.657 29.697 30.300 0.090 0.000 0.861 113 R HN 0.221 nan 8.270 nan 0.000 0.440 114 N N 0.316 118.926 118.700 -0.150 0.000 2.171 114 N HA -0.088 4.655 4.740 0.005 0.000 0.184 114 N C 1.376 176.710 175.510 -0.293 0.000 1.021 114 N CA 1.147 54.086 53.050 -0.184 0.000 0.854 114 N CB 0.037 38.437 38.487 -0.146 0.000 0.994 114 N HN 0.224 nan 8.380 nan 0.000 0.426 115 R N -1.017 119.254 120.500 -0.381 0.000 2.404 115 R HA 0.368 4.711 4.340 0.005 0.000 0.237 115 R C 0.809 176.857 176.300 -0.420 0.000 0.907 115 R CA 0.137 55.927 56.100 -0.517 0.000 1.063 115 R CB -0.074 29.624 30.300 -1.002 0.000 1.134 115 R HN 0.241 nan 8.270 nan 0.000 0.529 116 c N -0.021 118.258 118.600 -0.535 0.000 3.054 116 c HA 0.179 4.752 4.570 0.005 0.000 0.527 116 c C 1.145 174.781 174.090 -0.756 0.000 1.347 116 c CA -0.382 55.604 56.329 -0.573 0.000 2.453 116 c CB 0.146 42.230 42.510 -0.710 0.000 3.406 116 c HN 0.405 nan 8.230 nan 0.000 0.562 117 Q N 2.480 121.554 119.800 -1.210 0.000 2.263 117 Q HA 0.029 4.372 4.340 0.005 0.000 0.289 117 Q C -0.198 175.567 176.000 -0.392 0.000 1.061 117 Q CA 0.831 56.069 55.803 -0.943 0.000 0.927 117 Q CB 0.148 28.361 28.738 -0.876 0.000 1.154 117 Q HN 0.566 nan 8.270 nan 0.000 0.378 118 N N 2.336 120.911 118.700 -0.209 0.000 2.741 118 N HA -0.188 4.555 4.740 0.005 0.000 0.250 118 N C -1.261 174.193 175.510 -0.094 0.000 1.115 118 N CA 1.163 54.149 53.050 -0.107 0.000 0.724 118 N CB -0.814 37.617 38.487 -0.093 0.000 1.090 118 N HN 0.641 nan 8.380 nan 0.000 0.558 119 R N -0.075 120.367 120.500 -0.098 0.000 2.854 119 R HA 0.327 4.670 4.340 0.005 0.000 0.271 119 R C -0.616 175.685 176.300 0.002 0.000 0.996 119 R CA -0.883 55.186 56.100 -0.052 0.000 0.961 119 R CB 1.234 31.496 30.300 -0.064 0.000 1.182 119 R HN -0.083 nan 8.270 nan 0.000 0.479 120 D N 1.475 121.888 120.400 0.022 0.000 2.339 120 D HA 0.076 4.719 4.640 0.005 0.000 0.256 120 D C 0.490 176.849 176.300 0.097 0.000 1.214 120 D CA -0.103 53.924 54.000 0.044 0.000 0.877 120 D CB 1.183 41.996 40.800 0.022 0.000 1.111 120 D HN 0.349 nan 8.370 nan 0.000 0.478 121 V N 2.427 122.433 119.914 0.153 0.000 3.085 121 V HA 0.330 4.453 4.120 0.005 0.000 0.345 121 V C 1.436 177.703 176.094 0.288 0.000 1.397 121 V CA -0.464 62.029 62.300 0.320 0.000 1.165 121 V CB 0.134 32.173 31.823 0.359 0.000 1.153 121 V HN 0.282 nan 8.190 nan 0.000 0.495 122 R N 1.857 122.436 120.500 0.131 0.000 2.193 122 R HA 0.008 4.351 4.340 0.005 0.000 0.213 122 R C 2.253 178.585 176.300 0.053 0.000 1.055 122 R CA 1.279 57.440 56.100 0.101 0.000 0.995 122 R CB -0.480 29.857 30.300 0.062 0.000 0.893 122 R HN 0.844 nan 8.270 nan 0.000 0.459 123 Q N -0.046 119.728 119.800 -0.044 0.000 2.291 123 Q HA -0.164 4.179 4.340 0.005 0.000 0.206 123 Q C 1.155 177.058 176.000 -0.162 0.000 0.976 123 Q CA 1.412 57.131 55.803 -0.139 0.000 0.875 123 Q CB -0.603 27.986 28.738 -0.248 0.000 0.927 123 Q HN 0.369 nan 8.270 nan 0.000 0.450 124 Y N 1.477 121.826 120.300 0.082 0.000 2.439 124 Y HA -0.068 4.485 4.550 0.004 0.000 0.292 124 Y C 2.349 178.286 175.900 0.062 0.000 1.130 124 Y CA 1.290 59.445 58.100 0.092 0.000 1.254 124 Y CB 0.238 38.774 38.460 0.127 0.000 1.000 124 Y HN 0.196 nan 8.280 nan 0.000 0.554 125 V N -1.786 118.232 119.914 0.172 0.000 3.528 125 V HA 0.134 4.257 4.120 0.005 0.000 0.294 125 V C 0.398 176.528 176.094 0.060 0.000 1.404 125 V CA -0.411 61.953 62.300 0.107 0.000 1.065 125 V CB -0.859 31.029 31.823 0.108 0.000 0.904 125 V HN 0.292 nan 8.190 nan 0.000 0.435 126 Q N 1.391 121.217 119.800 0.043 0.000 2.289 126 Q HA 0.509 4.852 4.340 0.005 0.000 0.273 126 Q C 1.003 177.013 176.000 0.017 0.000 1.029 126 Q CA 0.567 56.384 55.803 0.023 0.000 0.896 126 Q CB 0.745 29.486 28.738 0.007 0.000 1.182 126 Q HN 0.907 nan 8.270 nan 0.000 0.385 127 G N 1.928 110.738 108.800 0.016 0.000 2.176 127 G HA2 -0.309 3.654 3.960 0.005 0.000 0.253 127 G HA3 -0.309 3.654 3.960 0.005 0.000 0.253 127 G C 0.573 175.480 174.900 0.012 0.000 0.979 127 G CA 0.077 45.184 45.100 0.011 0.000 0.641 127 G HN 0.739 nan 8.290 nan 0.000 0.530 128 c N 1.070 119.680 118.600 0.015 0.000 2.539 128 c HA 0.503 5.077 4.570 0.005 0.000 0.268 128 c C 2.265 176.362 174.090 0.012 0.000 1.395 128 c CA 0.675 57.011 56.329 0.011 0.000 1.757 128 c CB -1.070 41.448 42.510 0.012 0.000 1.851 128 c HN 2.121 nan 8.230 nan 0.000 0.545 129 G N 1.101 109.910 108.800 0.015 0.000 2.298 129 G HA2 -0.133 3.830 3.960 0.005 0.000 0.287 129 G HA3 -0.133 3.830 3.960 0.005 0.000 0.287 129 G C -0.274 174.636 174.900 0.016 0.000 1.075 129 G CA 0.506 45.615 45.100 0.014 0.000 0.960 129 G HN 0.469 nan 8.290 nan 0.000 0.502 130 V N 0.000 119.927 119.914 0.022 0.000 2.409 130 V HA 0.000 4.123 4.120 0.005 0.000 0.244 130 V CA 0.000 62.315 62.300 0.025 0.000 1.235 130 V CB 0.000 31.837 31.823 0.024 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556