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 3cfw_1_A DATA FIRST_RESID 1 DATA SEQUENCE WTYHYSEKPM NWQRARRFcR DNYTDLVAIQ NKAEIEYLEK TLPFSRSYYW DATA SEQUENCE IGIRKIGGIW TWVGTNKSLT EEAENWGDGE PNNKKNKEDc VEIYIKRNKD DATA SEQUENCE AGKWNDDAcH KLKAALcYTA ScQPWScSGH GEcVEIINNY TcNcDVGYYG DATA SEQUENCE PQcQFV 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 W HA 0.000 nan 4.660 nan 0.000 0.303 1 W C 0.000 176.322 176.519 -0.329 0.000 1.175 1 W CA 0.000 57.269 57.345 -0.126 0.000 1.226 1 W CB 0.000 29.413 29.460 -0.079 0.000 1.126 2 T N -1.264 113.316 114.554 0.043 0.000 2.940 2 T HA 0.760 5.110 4.350 0.000 0.000 0.288 2 T C -1.321 173.074 174.700 -0.507 0.000 1.033 2 T CA -0.587 61.384 62.100 -0.215 0.000 1.033 2 T CB 1.896 70.761 68.868 -0.006 0.000 1.079 2 T HN 0.354 nan 8.240 nan 0.000 0.496 3 Y N 0.577 120.692 120.300 -0.308 0.000 2.361 3 Y HA 0.548 5.098 4.550 0.000 0.000 0.332 3 Y C 0.932 176.339 175.900 -0.822 0.000 1.101 3 Y CA -0.734 57.142 58.100 -0.374 0.000 1.137 3 Y CB 1.259 39.661 38.460 -0.097 0.000 1.207 3 Y HN 0.670 nan 8.280 nan 0.000 0.463 4 H N 1.937 120.988 119.070 -0.033 0.000 2.961 4 H HA 0.398 4.954 4.556 0.000 0.000 0.371 4 H C -1.536 173.770 175.328 -0.037 0.000 1.190 4 H CA -0.996 54.883 56.048 -0.282 0.000 1.138 4 H CB 2.467 31.569 29.762 -1.099 0.000 1.816 4 H HN 0.733 nan 8.280 nan 0.000 0.551 5 Y N -0.889 119.500 120.300 0.148 0.000 2.562 5 Y HA 0.520 5.070 4.550 0.000 0.000 0.345 5 Y C -0.137 175.913 175.900 0.249 0.000 1.045 5 Y CA -1.211 57.025 58.100 0.226 0.000 1.028 5 Y CB 0.996 39.610 38.460 0.256 0.000 1.297 5 Y HN 0.599 nan 8.280 nan 0.000 0.463 6 S N 0.311 116.126 115.700 0.191 0.000 2.645 6 S HA 0.211 4.681 4.470 0.000 0.000 0.266 6 S C 0.621 175.274 174.600 0.089 0.000 1.258 6 S CA 0.108 58.212 58.200 -0.161 0.000 0.990 6 S CB 1.657 64.346 63.200 -0.852 0.000 0.967 6 S HN 0.990 nan 8.310 nan 0.000 0.556 7 E N 0.781 120.996 120.200 0.027 0.000 2.102 7 E HA 0.049 4.399 4.350 0.000 0.000 0.190 7 E C -0.071 176.510 176.600 -0.031 0.000 0.971 7 E CA 0.432 56.874 56.400 0.069 0.000 0.821 7 E CB 0.096 29.835 29.700 0.065 0.000 0.777 7 E HN 0.646 nan 8.360 nan 0.000 0.460 8 K N 1.506 121.859 120.400 -0.079 0.000 2.098 8 K HA 0.364 4.684 4.320 0.000 0.000 0.258 8 K C -2.563 173.954 176.600 -0.138 0.000 0.973 8 K CA -2.137 54.091 56.287 -0.098 0.000 0.898 8 K CB 1.442 33.904 32.500 -0.064 0.000 1.057 8 K HN -0.035 nan 8.250 nan 0.000 0.447 9 P HA 0.147 nan 4.420 nan 0.000 0.275 9 P C -0.692 176.582 177.300 -0.043 0.000 1.228 9 P CA -0.144 62.877 63.100 -0.132 0.000 0.786 9 P CB 0.664 32.271 31.700 -0.156 0.000 0.927 10 M N -0.149 119.478 119.600 0.044 0.000 2.721 10 M HA 0.526 5.006 4.480 0.000 0.000 0.271 10 M C -1.119 175.367 176.300 0.310 0.000 1.259 10 M CA -1.158 54.211 55.300 0.114 0.000 0.835 10 M CB 1.840 34.465 32.600 0.041 0.000 1.689 10 M HN 0.094 nan 8.290 nan 0.000 0.470 11 N N 0.325 119.175 118.700 0.249 0.000 2.424 11 N HA 0.116 4.856 4.740 0.000 0.000 0.257 11 N C 0.087 175.667 175.510 0.117 0.000 1.250 11 N CA -0.257 52.976 53.050 0.304 0.000 0.946 11 N CB 0.560 39.173 38.487 0.209 0.000 1.175 11 N HN 0.968 nan 8.380 nan 0.000 0.477 12 W N 0.427 121.471 121.300 -0.428 0.000 2.318 12 W HA -0.202 4.458 4.660 -0.000 0.000 0.313 12 W C 1.955 178.271 176.519 -0.338 0.000 1.221 12 W CA 1.656 58.490 57.345 -0.852 0.000 1.266 12 W CB -0.061 28.730 29.460 -1.113 0.000 1.150 12 W HN 0.539 nan 8.180 nan 0.000 0.496 13 Q N 0.074 119.921 119.800 0.078 0.000 2.124 13 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 13 Q C 2.247 178.189 176.000 -0.097 0.000 0.977 13 Q CA 1.689 57.505 55.803 0.022 0.000 0.850 13 Q CB -0.497 28.319 28.738 0.130 0.000 0.901 13 Q HN 0.440 nan 8.270 nan 0.000 0.429 14 R N -0.339 120.138 120.500 -0.038 0.000 2.092 14 R HA -0.029 4.311 4.340 0.000 0.000 0.231 14 R C 2.205 178.490 176.300 -0.025 0.000 1.119 14 R CA 0.987 57.083 56.100 -0.006 0.000 0.970 14 R CB -0.308 30.014 30.300 0.037 0.000 0.864 14 R HN 0.172 nan 8.270 nan 0.000 0.440 15 A N 1.500 124.258 122.820 -0.103 0.000 1.908 15 A HA -0.241 4.079 4.320 0.000 0.000 0.218 15 A C 2.166 179.668 177.584 -0.136 0.000 1.181 15 A CA 1.743 53.726 52.037 -0.090 0.000 0.627 15 A CB -0.419 18.517 19.000 -0.107 0.000 0.818 15 A HN 0.210 nan 8.150 nan 0.000 0.445 16 R N -0.622 119.610 120.500 -0.446 0.000 2.075 16 R HA -0.079 4.261 4.340 0.000 0.000 0.232 16 R C 2.163 178.366 176.300 -0.161 0.000 1.126 16 R CA 1.386 57.220 56.100 -0.443 0.000 0.963 16 R CB -0.246 29.556 30.300 -0.830 0.000 0.858 16 R HN 0.349 nan 8.270 nan 0.000 0.435 17 R N -0.074 120.367 120.500 -0.099 0.000 2.081 17 R HA -0.134 4.206 4.340 0.000 0.000 0.235 17 R C 2.149 178.452 176.300 0.004 0.000 1.131 17 R CA 1.538 57.615 56.100 -0.037 0.000 0.960 17 R CB -1.158 29.136 30.300 -0.011 0.000 0.856 17 R HN 0.331 nan 8.270 nan 0.000 0.436 18 F N 1.187 121.094 119.950 -0.073 0.000 2.069 18 F HA -0.288 4.239 4.527 -0.000 0.000 0.298 18 F C 2.259 178.055 175.800 -0.006 0.000 1.113 18 F CA 1.579 59.561 58.000 -0.030 0.000 1.214 18 F CB -0.481 38.528 39.000 0.016 0.000 0.978 18 F HN -0.061 nan 8.300 nan 0.000 0.474 19 c N 1.440 120.152 118.600 0.187 0.000 2.425 19 c HA -0.117 4.453 4.570 0.000 0.000 0.277 19 c C 2.823 176.875 174.090 -0.064 0.000 1.280 19 c CA 0.902 57.306 56.329 0.125 0.000 1.744 19 c CB -1.230 41.371 42.510 0.152 0.000 1.989 19 c HN 0.452 nan 8.230 nan 0.000 0.491 20 R N 0.971 121.409 120.500 -0.103 0.000 2.073 20 R HA -0.067 4.273 4.340 0.000 0.000 0.229 20 R C 1.613 177.803 176.300 -0.184 0.000 1.120 20 R CA 1.354 57.376 56.100 -0.130 0.000 0.967 20 R CB -0.705 29.539 30.300 -0.092 0.000 0.862 20 R HN 0.546 nan 8.270 nan 0.000 0.436 21 D N 0.657 120.929 120.400 -0.213 0.000 2.097 21 D HA -0.084 4.556 4.640 0.000 0.000 0.197 21 D C 1.528 177.591 176.300 -0.394 0.000 0.984 21 D CA 1.035 54.886 54.000 -0.249 0.000 0.826 21 D CB -0.303 40.370 40.800 -0.211 0.000 0.973 21 D HN 0.170 nan 8.370 nan 0.000 0.460 22 N N -0.847 117.481 118.700 -0.620 0.000 2.416 22 N HA -0.028 4.712 4.740 0.000 0.000 0.177 22 N C 0.372 175.051 175.510 -1.385 0.000 1.036 22 N CA 0.644 53.065 53.050 -1.049 0.000 0.901 22 N CB 0.509 38.131 38.487 -1.441 0.000 0.976 22 N HN 0.301 nan 8.380 nan 0.000 0.444 23 Y N -0.837 119.242 120.300 -0.367 0.000 3.217 23 Y HA 0.299 4.849 4.550 0.000 0.000 0.253 23 Y C 1.736 177.450 175.900 -0.311 0.000 2.287 23 Y CA -0.667 57.222 58.100 -0.353 0.000 0.933 23 Y CB 0.004 38.238 38.460 -0.377 0.000 1.794 23 Y HN -0.354 nan 8.280 nan 0.000 0.475 24 T N -0.898 113.530 114.554 -0.209 0.000 2.990 24 T HA 0.157 4.507 4.350 0.000 0.000 0.237 24 T C -0.384 174.101 174.700 -0.360 0.000 1.009 24 T CA 1.143 63.028 62.100 -0.358 0.000 1.195 24 T CB 0.138 68.633 68.868 -0.621 0.000 0.885 24 T HN 0.424 nan 8.240 nan 0.000 0.424 25 D N -1.394 118.687 120.400 -0.531 0.000 2.738 25 D HA 0.298 4.938 4.640 0.000 0.000 0.308 25 D C -1.253 175.035 176.300 -0.020 0.000 1.311 25 D CA -0.605 53.288 54.000 -0.179 0.000 0.799 25 D CB 1.056 41.862 40.800 0.010 0.000 1.332 25 D HN 0.008 nan 8.370 nan 0.000 0.441 26 L N 1.176 122.453 121.223 0.089 0.000 2.506 26 L HA 0.084 4.424 4.340 0.000 0.000 0.281 26 L C 1.045 178.090 176.870 0.292 0.000 1.228 26 L CA -0.076 54.854 54.840 0.149 0.000 0.850 26 L CB 0.693 42.794 42.059 0.071 0.000 1.110 26 L HN 0.200 nan 8.230 nan 0.000 0.496 27 V N 3.750 123.794 119.914 0.217 0.000 2.901 27 V HA 0.243 4.363 4.120 0.000 0.000 0.307 27 V C 0.484 176.468 176.094 -0.184 0.000 1.084 27 V CA 0.039 62.362 62.300 0.038 0.000 1.184 27 V CB 1.183 32.975 31.823 -0.051 0.000 0.941 27 V HN 0.851 nan 8.190 nan 0.000 0.493 28 A N 7.256 129.624 122.820 -0.753 0.000 2.355 28 A HA 0.846 5.167 4.320 0.000 0.000 0.324 28 A C -0.796 176.069 177.584 -1.199 0.000 1.117 28 A CA -0.745 50.611 52.037 -1.134 0.000 0.785 28 A CB 1.148 19.584 19.000 -0.941 0.000 1.254 28 A HN 0.786 nan 8.150 nan 0.000 0.453 29 I N 1.195 120.795 120.570 -1.617 0.000 2.436 29 I HA 0.290 4.460 4.170 0.000 0.000 0.289 29 I C 0.463 176.370 176.117 -0.350 0.000 1.010 29 I CA -0.209 60.732 61.300 -0.598 0.000 1.098 29 I CB 2.218 40.099 38.000 -0.198 0.000 1.266 29 I HN 0.884 nan 8.210 nan 0.000 0.434 30 Q N 3.740 123.524 119.800 -0.027 0.000 2.378 30 Q HA 0.173 4.513 4.340 0.000 0.000 0.229 30 Q C -0.470 175.576 176.000 0.077 0.000 0.882 30 Q CA 0.174 55.993 55.803 0.027 0.000 0.936 30 Q CB 0.523 29.266 28.738 0.010 0.000 1.092 30 Q HN 0.842 nan 8.270 nan 0.000 0.535 31 N N -1.845 116.907 118.700 0.087 0.000 3.227 31 N HA 0.083 4.823 4.740 0.000 0.000 0.241 31 N C -0.360 175.193 175.510 0.071 0.000 1.480 31 N CA -0.670 52.424 53.050 0.073 0.000 0.886 31 N CB 0.570 39.083 38.487 0.045 0.000 1.406 31 N HN -0.283 nan 8.380 nan 0.000 0.514 32 K N -0.179 120.246 120.400 0.041 0.000 2.148 32 K HA 0.205 4.525 4.320 0.000 0.000 0.204 32 K C 1.574 178.199 176.600 0.043 0.000 1.050 32 K CA 1.782 58.085 56.287 0.027 0.000 0.942 32 K CB -0.731 31.770 32.500 0.001 0.000 0.724 32 K HN 0.606 nan 8.250 nan 0.000 0.446 33 A N 0.839 123.688 122.820 0.049 0.000 1.902 33 A HA -0.191 4.129 4.320 0.000 0.000 0.217 33 A C 1.950 179.597 177.584 0.105 0.000 1.181 33 A CA 1.831 53.907 52.037 0.064 0.000 0.623 33 A CB -0.557 18.472 19.000 0.048 0.000 0.818 33 A HN 0.500 nan 8.150 nan 0.000 0.443 34 E N -0.240 120.029 120.200 0.114 0.000 2.058 34 E HA -0.189 4.161 4.350 0.000 0.000 0.194 34 E C 1.891 178.551 176.600 0.099 0.000 0.997 34 E CA 1.409 57.905 56.400 0.159 0.000 0.801 34 E CB -0.347 29.477 29.700 0.207 0.000 0.746 34 E HN 0.704 nan 8.360 nan 0.000 0.450 35 I N 0.931 121.544 120.570 0.072 0.000 2.226 35 I HA -0.272 3.898 4.170 0.000 0.000 0.245 35 I C 2.293 178.424 176.117 0.023 0.000 1.100 35 I CA 1.237 62.563 61.300 0.043 0.000 1.374 35 I CB -0.248 37.791 38.000 0.066 0.000 1.057 35 I HN 0.119 nan 8.210 nan 0.000 0.413 36 E N 0.035 120.263 120.200 0.046 0.000 2.077 36 E HA -0.270 4.080 4.350 0.000 0.000 0.193 36 E C 2.074 178.698 176.600 0.040 0.000 0.989 36 E CA 1.346 57.767 56.400 0.036 0.000 0.800 36 E CB -0.182 29.546 29.700 0.047 0.000 0.746 36 E HN 0.487 nan 8.360 nan 0.000 0.452 37 Y N 0.912 121.195 120.300 -0.028 0.000 2.181 37 Y HA -0.189 4.361 4.550 0.000 0.000 0.288 37 Y C 1.759 177.602 175.900 -0.096 0.000 1.146 37 Y CA 1.353 59.436 58.100 -0.028 0.000 1.164 37 Y CB -0.054 38.421 38.460 0.025 0.000 0.982 37 Y HN -0.027 nan 8.280 nan 0.000 0.515 38 L N 0.031 121.184 121.223 -0.117 0.000 2.046 38 L HA -0.186 4.154 4.340 0.000 0.000 0.208 38 L C 2.512 179.219 176.870 -0.271 0.000 1.077 38 L CA 1.742 56.401 54.840 -0.301 0.000 0.747 38 L CB -0.636 41.228 42.059 -0.325 0.000 0.896 38 L HN 0.209 nan 8.230 nan 0.000 0.432 39 E N 1.532 121.636 120.200 -0.160 0.000 2.058 39 E HA -0.264 4.086 4.350 0.000 0.000 0.194 39 E C 2.008 178.538 176.600 -0.117 0.000 0.997 39 E CA 1.966 58.306 56.400 -0.101 0.000 0.801 39 E CB -0.105 29.569 29.700 -0.044 0.000 0.746 39 E HN 0.531 nan 8.360 nan 0.000 0.450 40 K N -1.465 118.841 120.400 -0.157 0.000 2.305 40 K HA 0.067 4.387 4.320 0.000 0.000 0.199 40 K C 1.674 178.151 176.600 -0.206 0.000 1.047 40 K CA 1.408 57.605 56.287 -0.150 0.000 0.976 40 K CB 0.025 32.448 32.500 -0.129 0.000 0.765 40 K HN -0.034 nan 8.250 nan 0.000 0.474 41 T N 1.142 115.492 114.554 -0.340 0.000 3.031 41 T HA 0.211 4.561 4.350 0.000 0.000 0.254 41 T C 0.549 175.120 174.700 -0.215 0.000 1.060 41 T CA -0.015 61.879 62.100 -0.343 0.000 1.135 41 T CB 0.050 68.522 68.868 -0.660 0.000 0.896 41 T HN 0.032 nan 8.240 nan 0.000 0.472 42 L N 3.530 124.606 121.223 -0.246 0.000 2.371 42 L HA 0.311 4.651 4.340 0.000 0.000 0.272 42 L C -2.025 174.759 176.870 -0.144 0.000 1.124 42 L CA -2.189 52.491 54.840 -0.266 0.000 0.816 42 L CB 0.316 42.092 42.059 -0.471 0.000 1.129 42 L HN 0.002 nan 8.230 nan 0.000 0.448 43 P HA -0.022 nan 4.420 nan 0.000 0.275 43 P C -0.666 176.686 177.300 0.087 0.000 1.228 43 P CA -0.376 62.704 63.100 -0.033 0.000 0.786 43 P CB 0.574 32.225 31.700 -0.082 0.000 0.927 44 F N 2.295 122.239 119.950 -0.011 0.000 2.578 44 F HA 0.191 4.718 4.527 0.000 0.000 0.376 44 F C 0.447 176.203 175.800 -0.073 0.000 1.085 44 F CA 0.385 58.391 58.000 0.010 0.000 1.260 44 F CB 0.315 39.310 39.000 -0.009 0.000 1.095 44 F HN 0.192 nan 8.300 nan 0.000 0.573 45 S N 6.542 121.702 115.700 -0.901 0.000 2.478 45 S HA 0.404 4.874 4.470 0.000 0.000 0.312 45 S C 0.983 174.687 174.600 -1.492 0.000 1.094 45 S CA -0.824 56.755 58.200 -1.034 0.000 1.081 45 S CB 1.108 63.627 63.200 -1.135 0.000 1.007 45 S HN 0.874 nan 8.310 nan 0.000 0.475 46 R N 2.113 121.918 120.500 -1.159 0.000 2.152 46 R HA -0.052 4.288 4.340 0.000 0.000 0.232 46 R C 1.672 177.419 176.300 -0.922 0.000 1.117 46 R CA 1.642 57.188 56.100 -0.924 0.000 0.981 46 R CB -0.226 29.830 30.300 -0.407 0.000 0.870 46 R HN 0.775 nan 8.270 nan 0.000 0.451 47 S N -1.206 114.005 115.700 -0.815 0.000 2.540 47 S HA 0.094 4.564 4.470 0.000 0.000 0.218 47 S C -0.282 173.914 174.600 -0.674 0.000 0.977 47 S CA -0.651 57.152 58.200 -0.662 0.000 0.918 47 S CB -0.156 62.785 63.200 -0.432 0.000 0.806 47 S HN 0.280 nan 8.310 nan 0.000 0.496 48 Y N -0.597 119.445 120.300 -0.432 0.000 2.925 48 Y HA -0.241 4.309 4.550 0.000 0.000 0.464 48 Y C -0.358 175.221 175.900 -0.534 0.000 1.216 48 Y CA -0.264 57.629 58.100 -0.345 0.000 2.434 48 Y CB -1.350 37.058 38.460 -0.086 0.000 1.252 48 Y HN 0.345 nan 8.280 nan 0.000 0.636 49 Y N -1.992 118.268 120.300 -0.067 0.000 2.457 49 Y HA 0.442 4.992 4.550 0.000 0.000 0.343 49 Y C -0.687 175.153 175.900 -0.100 0.000 0.994 49 Y CA -1.451 56.572 58.100 -0.128 0.000 1.031 49 Y CB 1.249 39.677 38.460 -0.053 0.000 1.246 49 Y HN 0.420 nan 8.280 nan 0.000 0.449 50 W N 5.223 126.639 121.300 0.193 0.000 2.218 50 W HA 0.580 5.240 4.660 0.000 0.000 0.326 50 W C 0.074 176.684 176.519 0.151 0.000 1.276 50 W CA -0.496 56.961 57.345 0.187 0.000 1.210 50 W CB 0.760 30.340 29.460 0.200 0.000 1.143 50 W HN 0.366 nan 8.180 nan 0.000 0.563 51 I N 0.180 121.013 120.570 0.438 0.000 2.910 51 I HA 0.815 4.985 4.170 0.000 0.000 0.310 51 I C 0.558 176.905 176.117 0.383 0.000 1.043 51 I CA -1.382 60.066 61.300 0.246 0.000 1.053 51 I CB 1.799 39.793 38.000 -0.010 0.000 1.242 51 I HN 0.488 nan 8.210 nan 0.000 0.452 52 G N 4.330 113.356 108.800 0.377 0.000 3.161 52 G HA2 0.536 4.496 3.960 0.000 0.000 0.293 52 G HA3 0.536 4.496 3.960 0.000 0.000 0.293 52 G C -0.703 174.476 174.900 0.465 0.000 0.893 52 G CA -0.146 45.236 45.100 0.470 0.000 1.756 52 G HN 0.600 nan 8.290 nan 0.000 0.549 53 I N 0.755 121.474 120.570 0.249 0.000 2.644 53 I HA 0.579 4.749 4.170 0.000 0.000 0.291 53 I C -1.389 174.790 176.117 0.103 0.000 1.180 53 I CA -1.063 60.199 61.300 -0.064 0.000 1.040 53 I CB 2.017 39.547 38.000 -0.782 0.000 1.255 53 I HN 0.138 nan 8.210 nan 0.000 0.422 54 R N 5.171 125.746 120.500 0.125 0.000 2.725 54 R HA 0.391 4.731 4.340 0.000 0.000 0.277 54 R C -1.192 175.014 176.300 -0.156 0.000 0.987 54 R CA -1.021 55.090 56.100 0.018 0.000 0.901 54 R CB 2.127 32.325 30.300 -0.169 0.000 1.207 54 R HN 0.523 nan 8.270 nan 0.000 0.463 55 K N 2.680 122.661 120.400 -0.698 0.000 2.292 55 K HA 0.330 4.650 4.320 0.000 0.000 0.290 55 K C -0.483 175.824 176.600 -0.488 0.000 1.083 55 K CA -0.035 55.647 56.287 -1.008 0.000 0.918 55 K CB 0.191 31.722 32.500 -1.614 0.000 1.089 55 K HN 0.439 nan 8.250 nan 0.000 0.473 56 I N 3.251 123.634 120.570 -0.311 0.000 2.382 56 I HA 0.218 4.388 4.170 0.000 0.000 0.286 56 I C 0.819 176.845 176.117 -0.152 0.000 1.002 56 I CA -0.422 60.769 61.300 -0.182 0.000 1.135 56 I CB 1.838 39.781 38.000 -0.095 0.000 1.288 56 I HN 0.904 nan 8.210 nan 0.000 0.448 57 G N 4.352 113.068 108.800 -0.139 0.000 2.273 57 G HA2 -0.139 3.821 3.960 0.000 0.000 0.280 57 G HA3 -0.139 3.821 3.960 0.000 0.000 0.280 57 G C 0.995 175.821 174.900 -0.123 0.000 1.047 57 G CA 0.541 45.577 45.100 -0.106 0.000 0.869 57 G HN 1.483 nan 8.290 nan 0.000 0.502 58 G N -1.667 107.019 108.800 -0.190 0.000 2.184 58 G HA2 -0.272 3.688 3.960 0.000 0.000 0.264 58 G HA3 -0.272 3.688 3.960 0.000 0.000 0.264 58 G C 0.346 175.118 174.900 -0.213 0.000 0.975 58 G CA 0.607 45.586 45.100 -0.202 0.000 0.642 58 G HN 1.387 nan 8.290 nan 0.000 0.536 59 I N -0.141 120.310 120.570 -0.199 0.000 2.406 59 I HA 0.373 4.543 4.170 0.000 0.000 0.290 59 I C 0.041 176.077 176.117 -0.135 0.000 0.999 59 I CA -1.122 60.113 61.300 -0.109 0.000 1.124 59 I CB 1.079 39.069 38.000 -0.016 0.000 1.289 59 I HN 0.124 nan 8.210 nan 0.000 0.441 60 W N 5.627 126.922 121.300 -0.008 0.000 2.469 60 W HA 0.170 4.830 4.660 0.000 0.000 0.321 60 W C 0.151 176.567 176.519 -0.173 0.000 1.415 60 W CA 0.159 57.465 57.345 -0.065 0.000 1.308 60 W CB 0.577 30.060 29.460 0.038 0.000 1.368 60 W HN 0.331 nan 8.180 nan 0.000 0.546 61 T N 3.480 118.045 114.554 0.019 0.000 2.848 61 T HA 0.188 4.538 4.350 0.000 0.000 0.285 61 T C -0.949 173.707 174.700 -0.074 0.000 0.995 61 T CA -0.809 61.268 62.100 -0.038 0.000 0.970 61 T CB 0.581 69.471 68.868 0.036 0.000 0.976 61 T HN 0.184 nan 8.240 nan 0.000 0.441 62 W N 3.361 124.754 121.300 0.156 0.000 2.469 62 W HA 0.258 4.918 4.660 0.000 0.000 0.321 62 W C 1.795 178.405 176.519 0.151 0.000 1.415 62 W CA -0.777 56.645 57.345 0.128 0.000 1.308 62 W CB 0.173 29.690 29.460 0.095 0.000 1.368 62 W HN 0.622 nan 8.180 nan 0.000 0.546 63 V N 1.800 121.944 119.914 0.382 0.000 2.515 63 V HA -0.094 4.026 4.120 0.000 0.000 0.250 63 V C 1.773 178.045 176.094 0.295 0.000 1.058 63 V CA 2.122 64.607 62.300 0.309 0.000 1.064 63 V CB -1.092 30.936 31.823 0.341 0.000 0.675 63 V HN 0.761 nan 8.190 nan 0.000 0.461 64 G N 1.115 110.130 108.800 0.359 0.000 2.395 64 G HA2 -0.153 3.807 3.960 0.000 0.000 0.214 64 G HA3 -0.153 3.807 3.960 0.000 0.000 0.214 64 G C 1.670 176.781 174.900 0.351 0.000 1.177 64 G CA 1.480 46.807 45.100 0.380 0.000 0.794 64 G HN 0.689 nan 8.290 nan 0.000 0.532 65 T N -2.551 112.199 114.554 0.327 0.000 3.060 65 T HA 0.096 4.446 4.350 0.000 0.000 0.249 65 T C 1.265 176.108 174.700 0.239 0.000 1.079 65 T CA 0.699 62.960 62.100 0.268 0.000 1.013 65 T CB -0.100 68.905 68.868 0.228 0.000 0.975 65 T HN 0.285 nan 8.240 nan 0.000 0.518 66 N N 0.824 119.682 118.700 0.262 0.000 2.708 66 N HA -0.171 4.569 4.740 0.000 0.000 0.251 66 N C -0.796 174.845 175.510 0.218 0.000 1.123 66 N CA 0.789 53.967 53.050 0.214 0.000 0.739 66 N CB -1.460 37.119 38.487 0.153 0.000 1.113 66 N HN 0.660 nan 8.380 nan 0.000 0.561 67 K N 0.128 120.710 120.400 0.303 0.000 2.130 67 K HA 0.401 4.721 4.320 0.000 0.000 0.268 67 K C 0.044 176.850 176.600 0.343 0.000 0.983 67 K CA -0.614 55.853 56.287 0.301 0.000 0.893 67 K CB 1.131 33.818 32.500 0.312 0.000 1.066 67 K HN 0.068 nan 8.250 nan 0.000 0.450 68 S N 1.751 117.594 115.700 0.239 0.000 2.572 68 S HA 0.042 4.512 4.470 0.000 0.000 0.279 68 S C -0.118 174.638 174.600 0.260 0.000 1.341 68 S CA -0.649 57.665 58.200 0.190 0.000 1.043 68 S CB 0.353 63.641 63.200 0.148 0.000 0.887 68 S HN 0.374 nan 8.310 nan 0.000 0.516 69 L N 3.716 125.048 121.223 0.180 0.000 2.490 69 L HA 0.258 4.598 4.340 0.000 0.000 0.274 69 L C 0.659 177.708 176.870 0.299 0.000 1.201 69 L CA 0.638 55.641 54.840 0.271 0.000 0.869 69 L CB 0.090 42.270 42.059 0.203 0.000 1.123 69 L HN 0.803 nan 8.230 nan 0.000 0.484 70 T N 0.566 115.323 114.554 0.339 0.000 2.950 70 T HA 0.399 4.749 4.350 0.000 0.000 0.288 70 T C 0.763 175.580 174.700 0.196 0.000 1.035 70 T CA -0.729 61.511 62.100 0.234 0.000 1.028 70 T CB 1.251 70.242 68.868 0.204 0.000 1.109 70 T HN 0.620 nan 8.240 nan 0.000 0.514 71 E N 0.854 121.137 120.200 0.138 0.000 2.110 71 E HA -0.158 4.192 4.350 0.000 0.000 0.193 71 E C 2.008 178.651 176.600 0.073 0.000 0.988 71 E CA 1.749 58.208 56.400 0.098 0.000 0.804 71 E CB -0.149 29.596 29.700 0.075 0.000 0.745 71 E HN 0.970 nan 8.360 nan 0.000 0.458 72 E N 0.516 120.766 120.200 0.083 0.000 2.204 72 E HA -0.055 4.295 4.350 0.000 0.000 0.194 72 E C 1.930 178.575 176.600 0.074 0.000 0.989 72 E CA 1.128 57.566 56.400 0.063 0.000 0.824 72 E CB -0.100 29.637 29.700 0.061 0.000 0.756 72 E HN 0.143 nan 8.360 nan 0.000 0.477 73 A N 1.823 124.731 122.820 0.148 0.000 1.911 73 A HA -0.066 4.254 4.320 0.000 0.000 0.212 73 A C 1.356 179.012 177.584 0.119 0.000 1.189 73 A CA 0.104 52.277 52.037 0.226 0.000 0.639 73 A CB -0.207 19.044 19.000 0.419 0.000 0.839 73 A HN 0.212 nan 8.150 nan 0.000 0.449 74 E N 1.002 121.227 120.200 0.041 0.000 2.765 74 E HA -0.158 4.192 4.350 0.000 0.000 0.256 74 E C -0.873 175.239 176.600 -0.813 0.000 0.935 74 E CA 0.683 56.861 56.400 -0.372 0.000 0.954 74 E CB -0.027 29.639 29.700 -0.057 0.000 0.908 74 E HN 0.368 nan 8.360 nan 0.000 0.500 75 N N 4.924 122.520 118.700 -1.840 0.000 2.595 75 N HA 0.108 4.848 4.740 0.000 0.000 0.291 75 N C -1.513 173.255 175.510 -1.236 0.000 1.706 75 N CA -0.424 51.803 53.050 -1.372 0.000 0.867 75 N CB 0.037 37.790 38.487 -1.222 0.000 1.414 75 N HN 0.315 nan 8.380 nan 0.000 0.492 76 W N 0.791 121.678 121.300 -0.689 0.000 2.170 76 W HA 0.375 5.035 4.660 0.000 0.000 0.342 76 W C 1.601 178.008 176.519 -0.186 0.000 1.294 76 W CA -0.250 56.921 57.345 -0.290 0.000 1.246 76 W CB 0.495 29.859 29.460 -0.160 0.000 1.156 76 W HN 0.100 nan 8.180 nan 0.000 0.572 77 G N 1.218 110.143 108.800 0.207 0.000 2.634 77 G HA2 0.072 4.032 3.960 0.000 0.000 0.255 77 G HA3 0.072 4.032 3.960 0.000 0.000 0.255 77 G C -0.964 174.007 174.900 0.118 0.000 1.205 77 G CA -0.735 44.453 45.100 0.147 0.000 0.884 77 G HN 0.493 nan 8.290 nan 0.000 0.549 78 D N -0.908 119.534 120.400 0.071 0.000 2.450 78 D HA 0.376 5.016 4.640 0.000 0.000 0.247 78 D C 1.431 177.755 176.300 0.040 0.000 1.162 78 D CA 1.878 55.904 54.000 0.042 0.000 0.879 78 D CB 0.280 41.094 40.800 0.023 0.000 1.163 78 D HN 0.891 nan 8.370 nan 0.000 0.472 79 G N 2.996 111.804 108.800 0.013 0.000 2.217 79 G HA2 -0.227 3.733 3.960 0.000 0.000 0.246 79 G HA3 -0.227 3.733 3.960 0.000 0.000 0.246 79 G C 0.165 175.046 174.900 -0.032 0.000 0.990 79 G CA 0.049 45.146 45.100 -0.005 0.000 0.627 79 G HN 0.541 nan 8.290 nan 0.000 0.522 80 E N 1.511 121.701 120.200 -0.016 0.000 2.248 80 E HA 0.502 4.852 4.350 0.000 0.000 0.272 80 E C -2.357 173.968 176.600 -0.458 0.000 1.008 80 E CA -1.965 54.384 56.400 -0.085 0.000 0.856 80 E CB 1.622 31.418 29.700 0.160 0.000 1.120 80 E HN 0.287 nan 8.360 nan 0.000 0.397 81 P HA 0.157 nan 4.420 nan 0.000 0.286 81 P C -0.067 177.088 177.300 -0.243 0.000 1.269 81 P CA -0.342 62.404 63.100 -0.590 0.000 0.787 81 P CB 0.709 31.821 31.700 -0.980 0.000 0.920 82 N N 1.993 120.639 118.700 -0.091 0.000 2.184 82 N HA -0.067 4.673 4.740 0.000 0.000 0.206 82 N C 0.463 175.972 175.510 -0.000 0.000 1.151 82 N CA -0.303 52.723 53.050 -0.040 0.000 0.878 82 N CB -0.952 37.528 38.487 -0.012 0.000 1.014 82 N HN 0.253 nan 8.380 nan 0.000 0.512 83 N N 1.532 120.248 118.700 0.027 0.000 2.699 83 N HA -0.259 4.481 4.740 0.000 0.000 0.256 83 N C -0.807 174.727 175.510 0.040 0.000 0.993 83 N CA 0.464 53.542 53.050 0.048 0.000 0.759 83 N CB -1.321 37.185 38.487 0.032 0.000 0.906 83 N HN 0.553 nan 8.380 nan 0.000 0.541 84 K N 1.256 121.686 120.400 0.050 0.000 2.504 84 K HA -0.139 4.181 4.320 0.000 0.000 0.278 84 K C 0.458 177.088 176.600 0.049 0.000 1.025 84 K CA 0.395 56.711 56.287 0.048 0.000 1.093 84 K CB 0.328 32.864 32.500 0.061 0.000 0.873 84 K HN 0.236 nan 8.250 nan 0.000 0.483 85 K N 2.231 122.654 120.400 0.038 0.000 3.048 85 K HA -0.330 3.990 4.320 0.000 0.000 0.274 85 K C -0.089 176.530 176.600 0.033 0.000 1.098 85 K CA 1.312 57.620 56.287 0.035 0.000 0.807 85 K CB -2.130 30.397 32.500 0.045 0.000 1.217 85 K HN 1.049 nan 8.250 nan 0.000 0.477 86 N N -0.194 118.523 118.700 0.028 0.000 2.714 86 N HA -0.212 4.528 4.740 0.000 0.000 0.250 86 N C 0.066 175.594 175.510 0.029 0.000 1.117 86 N CA 1.916 54.978 53.050 0.020 0.000 0.719 86 N CB -0.558 37.934 38.487 0.009 0.000 1.081 86 N HN 0.608 nan 8.380 nan 0.000 0.557 87 K N -0.337 120.093 120.400 0.050 0.000 2.374 87 K HA 0.148 4.468 4.320 0.000 0.000 0.202 87 K C -0.687 175.963 176.600 0.083 0.000 1.040 87 K CA 0.106 56.436 56.287 0.072 0.000 1.085 87 K CB 0.497 33.057 32.500 0.101 0.000 0.873 87 K HN 0.422 nan 8.250 nan 0.000 0.539 88 E N 1.348 121.594 120.200 0.076 0.000 2.102 88 E HA 0.117 4.467 4.350 0.000 0.000 0.263 88 E C -0.696 175.960 176.600 0.093 0.000 0.894 88 E CA -0.218 56.240 56.400 0.096 0.000 0.746 88 E CB 1.256 31.029 29.700 0.121 0.000 1.129 88 E HN 0.050 nan 8.360 nan 0.000 0.416 89 D N 1.237 121.659 120.400 0.037 0.000 2.449 89 D HA 0.076 4.716 4.640 0.000 0.000 0.210 89 D C 0.281 176.566 176.300 -0.026 0.000 1.094 89 D CA 0.142 54.135 54.000 -0.011 0.000 0.846 89 D CB 0.453 41.168 40.800 -0.141 0.000 1.003 89 D HN 0.290 nan 8.370 nan 0.000 0.504 90 c N 0.407 118.957 118.600 -0.083 0.000 2.423 90 c HA 0.742 5.312 4.570 0.000 0.000 0.378 90 c C 0.210 174.404 174.090 0.173 0.000 1.244 90 c CA -0.651 55.540 56.329 -0.230 0.000 1.978 90 c CB 2.232 44.283 42.510 -0.766 0.000 2.252 90 c HN -0.096 nan 8.230 nan 0.000 0.526 91 V N 1.329 121.393 119.914 0.250 0.000 2.760 91 V HA 0.491 4.611 4.120 0.000 0.000 0.309 91 V C -0.442 175.845 176.094 0.322 0.000 1.077 91 V CA -0.478 61.957 62.300 0.224 0.000 0.910 91 V CB 1.703 33.453 31.823 -0.122 0.000 1.008 91 V HN 1.010 nan 8.190 nan 0.000 0.424 92 E N 4.294 124.548 120.200 0.090 0.000 2.235 92 E HA 0.776 5.126 4.350 0.000 0.000 0.265 92 E C -1.198 175.273 176.600 -0.215 0.000 0.940 92 E CA -0.872 55.489 56.400 -0.066 0.000 0.819 92 E CB 3.201 32.751 29.700 -0.249 0.000 1.206 92 E HN 0.605 nan 8.360 nan 0.000 0.409 93 I N 1.963 122.449 120.570 -0.140 0.000 2.406 93 I HA 0.214 4.384 4.170 0.000 0.000 0.290 93 I C -1.140 174.925 176.117 -0.088 0.000 0.999 93 I CA -1.181 60.060 61.300 -0.099 0.000 1.124 93 I CB 0.862 38.858 38.000 -0.008 0.000 1.289 93 I HN 0.574 nan 8.210 nan 0.000 0.441 94 Y N 7.860 128.102 120.300 -0.096 0.000 2.758 94 Y HA 0.181 4.731 4.550 0.000 0.000 0.351 94 Y C 0.430 176.312 175.900 -0.030 0.000 1.214 94 Y CA -0.550 57.358 58.100 -0.321 0.000 1.983 94 Y CB -0.971 37.272 38.460 -0.363 0.000 2.062 94 Y HN 0.253 nan 8.280 nan 0.000 0.416 95 I N 2.011 122.759 120.570 0.296 0.000 2.618 95 I HA -0.106 4.064 4.170 0.000 0.000 0.284 95 I C 1.086 177.442 176.117 0.398 0.000 1.146 95 I CA -0.148 61.314 61.300 0.270 0.000 1.425 95 I CB 0.285 38.417 38.000 0.219 0.000 1.383 95 I HN 0.512 nan 8.210 nan 0.000 0.562 96 K N 2.807 123.359 120.400 0.254 0.000 3.012 96 K HA -0.245 4.075 4.320 0.000 0.000 0.259 96 K C 0.386 177.118 176.600 0.219 0.000 0.989 96 K CA 0.637 57.057 56.287 0.223 0.000 0.728 96 K CB -0.861 31.787 32.500 0.247 0.000 1.260 96 K HN 0.593 nan 8.250 nan 0.000 0.480 97 R N 0.955 121.584 120.500 0.215 0.000 2.404 97 R HA 0.147 4.487 4.340 0.000 0.000 0.291 97 R C 1.116 177.420 176.300 0.006 0.000 1.025 97 R CA -0.457 55.734 56.100 0.152 0.000 0.991 97 R CB 0.572 30.926 30.300 0.091 0.000 1.053 97 R HN 0.067 nan 8.270 nan 0.000 0.479 98 N N 2.446 121.121 118.700 -0.042 0.000 2.430 98 N HA -0.172 4.568 4.740 0.000 0.000 0.186 98 N C -0.179 175.300 175.510 -0.052 0.000 1.032 98 N CA 1.279 54.294 53.050 -0.059 0.000 0.893 98 N CB -0.060 38.385 38.487 -0.070 0.000 0.957 98 N HN 0.485 nan 8.380 nan 0.000 0.442 99 K N 0.649 121.010 120.400 -0.064 0.000 2.464 99 K HA 0.094 4.414 4.320 0.000 0.000 0.253 99 K C -1.208 175.338 176.600 -0.091 0.000 0.933 99 K CA -0.296 55.949 56.287 -0.070 0.000 0.801 99 K CB 1.420 33.874 32.500 -0.076 0.000 1.271 99 K HN -0.242 nan 8.250 nan 0.000 0.430 100 D N 0.655 121.023 120.400 -0.054 0.000 2.772 100 D HA -0.183 4.457 4.640 0.000 0.000 0.233 100 D C -0.379 175.928 176.300 0.011 0.000 1.143 100 D CA 1.287 55.270 54.000 -0.027 0.000 0.700 100 D CB -1.133 39.645 40.800 -0.037 0.000 1.076 100 D HN 0.724 nan 8.370 nan 0.000 0.430 101 A N -0.565 122.260 122.820 0.008 0.000 2.498 101 A HA 0.464 4.784 4.320 0.000 0.000 0.239 101 A C 1.826 179.446 177.584 0.059 0.000 1.068 101 A CA 1.331 53.397 52.037 0.048 0.000 0.766 101 A CB 0.424 19.444 19.000 0.033 0.000 1.003 101 A HN 1.093 nan 8.150 nan 0.000 0.497 102 G N 1.204 110.061 108.800 0.095 0.000 2.253 102 G HA2 -0.228 3.732 3.960 0.000 0.000 0.251 102 G HA3 -0.228 3.732 3.960 0.000 0.000 0.251 102 G C 0.453 175.404 174.900 0.084 0.000 0.998 102 G CA 0.601 45.748 45.100 0.078 0.000 0.621 102 G HN 0.782 nan 8.290 nan 0.000 0.524 103 K N -0.074 120.380 120.400 0.090 0.000 2.219 103 K HA 0.359 4.679 4.320 0.000 0.000 0.258 103 K C 0.224 176.885 176.600 0.102 0.000 1.008 103 K CA -0.219 56.076 56.287 0.013 0.000 0.928 103 K CB 0.446 33.019 32.500 0.121 0.000 0.983 103 K HN 0.282 nan 8.250 nan 0.000 0.484 104 W N 0.432 121.619 121.300 -0.188 0.000 2.509 104 W HA 0.345 5.005 4.660 0.000 0.000 0.351 104 W C 0.295 176.721 176.519 -0.155 0.000 1.107 104 W CA -0.852 56.303 57.345 -0.316 0.000 1.264 104 W CB 0.013 29.142 29.460 -0.551 0.000 1.312 104 W HN 0.537 nan 8.180 nan 0.000 0.608 105 N N 1.437 120.157 118.700 0.032 0.000 2.425 105 N HA 0.127 4.867 4.740 0.000 0.000 0.289 105 N C -1.381 174.235 175.510 0.176 0.000 1.074 105 N CA -0.418 52.698 53.050 0.110 0.000 0.905 105 N CB 1.206 39.638 38.487 -0.093 0.000 1.586 105 N HN 0.318 nan 8.380 nan 0.000 0.490 106 D N 1.245 121.803 120.400 0.262 0.000 2.341 106 D HA 0.347 4.987 4.640 0.000 0.000 0.245 106 D C -0.681 175.736 176.300 0.196 0.000 1.106 106 D CA 0.333 54.475 54.000 0.237 0.000 0.905 106 D CB 1.319 42.251 40.800 0.220 0.000 1.202 106 D HN 0.484 nan 8.370 nan 0.000 0.426 107 D N -1.108 119.437 120.400 0.241 0.000 2.615 107 D HA 0.455 5.095 4.640 0.000 0.000 0.267 107 D C -1.184 175.258 176.300 0.238 0.000 1.236 107 D CA -0.731 53.402 54.000 0.222 0.000 0.839 107 D CB 1.923 42.840 40.800 0.195 0.000 1.380 107 D HN 0.478 nan 8.370 nan 0.000 0.433 108 A N 0.794 123.710 122.820 0.160 0.000 2.545 108 A HA 0.143 4.463 4.320 0.000 0.000 0.253 108 A C 1.631 179.273 177.584 0.096 0.000 1.074 108 A CA 0.022 52.113 52.037 0.089 0.000 0.760 108 A CB -0.486 18.504 19.000 -0.018 0.000 1.005 108 A HN 0.721 nan 8.150 nan 0.000 0.506 109 c N 2.090 120.714 118.600 0.041 0.000 2.409 109 c HA -0.115 4.455 4.570 0.000 0.000 0.284 109 c C 2.212 176.346 174.090 0.074 0.000 1.354 109 c CA 1.178 57.465 56.329 -0.072 0.000 1.787 109 c CB -1.568 40.846 42.510 -0.160 0.000 1.900 109 c HN 0.975 nan 8.230 nan 0.000 0.520 110 H N 0.646 119.812 119.070 0.160 0.000 2.555 110 H HA 0.156 4.712 4.556 0.000 0.000 0.269 110 H C 0.488 175.961 175.328 0.241 0.000 0.988 110 H CA 0.377 56.525 56.048 0.167 0.000 1.178 110 H CB -0.233 29.595 29.762 0.110 0.000 1.373 110 H HN 0.440 nan 8.280 nan 0.000 0.588 111 K N 1.468 121.792 120.400 -0.127 0.000 2.219 111 K HA 0.321 4.641 4.320 0.000 0.000 0.258 111 K C -0.040 176.723 176.600 0.272 0.000 1.008 111 K CA -0.446 55.860 56.287 0.031 0.000 0.928 111 K CB 1.357 33.833 32.500 -0.041 0.000 0.983 111 K HN 0.104 nan 8.250 nan 0.000 0.484 112 L N 2.895 124.185 121.223 0.112 0.000 2.265 112 L HA 0.370 4.710 4.340 0.000 0.000 0.288 112 L C -0.070 176.730 176.870 -0.116 0.000 1.058 112 L CA -0.296 54.596 54.840 0.087 0.000 0.809 112 L CB 0.476 42.552 42.059 0.030 0.000 1.179 112 L HN 0.513 nan 8.230 nan 0.000 0.429 113 K N 1.819 122.111 120.400 -0.180 0.000 2.509 113 K HA 0.713 5.033 4.320 0.000 0.000 0.266 113 K C -0.844 175.563 176.600 -0.321 0.000 0.987 113 K CA -0.918 55.068 56.287 -0.502 0.000 0.868 113 K CB 2.281 34.097 32.500 -1.140 0.000 1.421 113 K HN 0.593 nan 8.250 nan 0.000 0.444 114 A N 0.915 123.485 122.820 -0.416 0.000 2.445 114 A HA 0.497 4.817 4.320 0.000 0.000 0.242 114 A C -0.115 177.469 177.584 -0.001 0.000 1.075 114 A CA -0.052 51.813 52.037 -0.287 0.000 0.777 114 A CB 0.109 18.754 19.000 -0.592 0.000 1.013 114 A HN 0.692 nan 8.150 nan 0.000 0.493 115 A N 1.405 124.249 122.820 0.041 0.000 2.366 115 A HA 0.532 4.852 4.320 0.000 0.000 0.272 115 A C -0.419 177.352 177.584 0.312 0.000 1.135 115 A CA -0.272 51.861 52.037 0.160 0.000 0.804 115 A CB 0.122 19.092 19.000 -0.050 0.000 1.064 115 A HN 1.452 nan 8.150 nan 0.000 0.499 116 L N 4.044 125.464 121.223 0.328 0.000 2.319 116 L HA 0.637 4.977 4.340 0.000 0.000 0.281 116 L C -0.575 176.422 176.870 0.212 0.000 1.005 116 L CA -0.239 54.759 54.840 0.264 0.000 0.828 116 L CB 0.689 42.819 42.059 0.120 0.000 1.227 116 L HN 0.750 nan 8.230 nan 0.000 0.415 117 c N 3.464 122.189 118.600 0.208 0.000 2.668 117 c HA 0.839 5.409 4.570 0.000 0.000 0.355 117 c C -0.592 173.608 174.090 0.183 0.000 1.277 117 c CA -0.866 55.565 56.329 0.169 0.000 1.787 117 c CB 1.494 44.075 42.510 0.118 0.000 2.233 117 c HN 0.800 nan 8.230 nan 0.000 0.495 118 Y N -1.677 118.616 120.300 -0.012 0.000 2.581 118 Y HA 0.777 5.327 4.550 0.000 0.000 0.345 118 Y C -0.651 175.295 175.900 0.078 0.000 1.036 118 Y CA -0.913 57.137 58.100 -0.083 0.000 1.042 118 Y CB 0.868 39.041 38.460 -0.478 0.000 1.289 118 Y HN 0.520 nan 8.280 nan 0.000 0.471 119 T N 2.692 117.340 114.554 0.158 0.000 2.812 119 T HA 0.732 5.082 4.350 0.000 0.000 0.282 119 T C -0.211 174.664 174.700 0.291 0.000 0.990 119 T CA -0.426 61.726 62.100 0.085 0.000 0.960 119 T CB 1.057 70.025 68.868 0.167 0.000 0.948 119 T HN 1.001 nan 8.240 nan 0.000 0.438 120 A N 2.371 125.356 122.820 0.274 0.000 2.483 120 A HA 0.426 4.746 4.320 0.000 0.000 0.238 120 A C 1.312 179.048 177.584 0.253 0.000 1.070 120 A CA -0.242 52.049 52.037 0.423 0.000 0.770 120 A CB 0.134 19.340 19.000 0.343 0.000 1.008 120 A HN 0.808 nan 8.150 nan 0.000 0.497 121 S N -0.083 115.750 115.700 0.221 0.000 2.475 121 S HA 0.012 4.482 4.470 0.000 0.000 0.224 121 S C 0.571 175.176 174.600 0.009 0.000 1.042 121 S CA 0.074 58.373 58.200 0.164 0.000 0.935 121 S CB -0.088 63.246 63.200 0.224 0.000 0.801 121 S HN 0.784 nan 8.310 nan 0.000 0.509 122 c N 3.237 121.809 118.600 -0.047 0.000 2.632 122 c HA 0.470 5.040 4.570 0.000 0.000 0.415 122 c C 0.497 174.514 174.090 -0.121 0.000 1.332 122 c CA -0.411 55.799 56.329 -0.199 0.000 1.874 122 c CB -0.665 41.770 42.510 -0.124 0.000 2.596 122 c HN 0.528 nan 8.230 nan 0.000 0.590 123 Q N 2.631 122.326 119.800 -0.175 0.000 2.544 123 Q HA 0.276 4.616 4.340 0.000 0.000 0.291 123 Q C -1.958 174.000 176.000 -0.070 0.000 1.068 123 Q CA -1.317 54.449 55.803 -0.061 0.000 0.785 123 Q CB 1.236 29.972 28.738 -0.003 0.000 1.481 123 Q HN 0.265 nan 8.270 nan 0.000 0.430 124 P HA -0.181 nan 4.420 nan 0.000 0.216 124 P C -0.646 176.465 177.300 -0.315 0.000 1.157 124 P CA 1.498 64.497 63.100 -0.168 0.000 0.880 124 P CB 0.120 31.765 31.700 -0.092 0.000 0.791 125 W N -0.589 120.663 121.300 -0.081 0.000 1.928 125 W HA 0.386 5.046 4.660 -0.000 0.000 0.341 125 W C 0.925 177.373 176.519 -0.119 0.000 0.789 125 W CA -0.003 57.294 57.345 -0.080 0.000 1.680 125 W CB -0.127 29.299 29.460 -0.057 0.000 1.882 125 W HN -0.157 nan 8.180 nan 0.000 0.315 126 S N -0.745 114.922 115.700 -0.055 0.000 2.727 126 S HA 0.027 4.497 4.470 0.000 0.000 0.249 126 S C 0.983 175.556 174.600 -0.046 0.000 1.079 126 S CA 0.088 58.173 58.200 -0.193 0.000 0.912 126 S CB 0.270 63.074 63.200 -0.660 0.000 0.861 126 S HN 0.432 nan 8.310 nan 0.000 0.484 127 c N 2.612 121.178 118.600 -0.057 0.000 3.243 127 c HA 0.452 5.022 4.570 0.000 0.000 0.286 127 c C 0.315 174.382 174.090 -0.039 0.000 1.373 127 c CA -0.757 55.571 56.329 -0.002 0.000 1.749 127 c CB -1.155 41.361 42.510 0.010 0.000 2.313 127 c HN 0.488 nan 8.230 nan 0.000 0.644 128 S N 1.260 116.922 115.700 -0.063 0.000 3.349 128 S HA 0.104 4.574 4.470 0.000 0.000 0.437 128 S C 1.046 175.632 174.600 -0.023 0.000 0.771 128 S CA 1.187 59.341 58.200 -0.077 0.000 1.354 128 S CB -1.398 61.721 63.200 -0.135 0.000 1.126 128 S HN 1.586 nan 8.310 nan 0.000 0.687 129 G N 2.760 111.486 108.800 -0.122 0.000 2.602 129 G HA2 -0.378 3.582 3.960 0.000 0.000 0.310 129 G HA3 -0.378 3.582 3.960 0.000 0.000 0.310 129 G C -0.152 174.793 174.900 0.074 0.000 1.183 129 G CA 0.610 45.693 45.100 -0.029 0.000 0.979 129 G HN 1.117 nan 8.290 nan 0.000 0.545 130 H N 2.763 121.849 119.070 0.027 0.000 3.412 130 H HA 0.457 5.013 4.556 0.000 0.000 0.240 130 H C 0.853 176.216 175.328 0.057 0.000 1.213 130 H CA 1.534 57.583 56.048 0.001 0.000 1.497 130 H CB -0.350 29.370 29.762 -0.070 0.000 1.619 130 H HN 1.355 nan 8.280 nan 0.000 0.508 131 G N 3.334 112.140 108.800 0.009 0.000 1.984 131 G HA2 0.040 4.000 3.960 0.000 0.000 0.313 131 G HA3 0.040 4.000 3.960 0.000 0.000 0.313 131 G C -1.062 173.827 174.900 -0.019 0.000 1.632 131 G CA -0.980 44.139 45.100 0.031 0.000 0.963 131 G HN 0.516 nan 8.290 nan 0.000 0.595 132 E N 1.513 121.703 120.200 -0.018 0.000 2.351 132 E HA 0.258 4.608 4.350 0.000 0.000 0.266 132 E C -0.079 176.515 176.600 -0.010 0.000 1.031 132 E CA -0.348 56.035 56.400 -0.027 0.000 0.911 132 E CB 0.683 30.372 29.700 -0.019 0.000 0.986 132 E HN 0.414 nan 8.360 nan 0.000 0.446 133 c N 6.023 124.600 118.600 -0.038 0.000 2.285 133 c HA 0.422 4.992 4.570 0.000 0.000 0.335 133 c C -0.331 173.733 174.090 -0.044 0.000 1.267 133 c CA -0.537 55.770 56.329 -0.037 0.000 1.762 133 c CB -0.422 42.013 42.510 -0.125 0.000 2.365 133 c HN 0.553 nan 8.230 nan 0.000 0.527 134 V N 7.462 127.366 119.914 -0.017 0.000 2.398 134 V HA 0.378 4.498 4.120 0.000 0.000 0.286 134 V C 0.050 176.044 176.094 -0.168 0.000 1.026 134 V CA -0.399 61.844 62.300 -0.095 0.000 0.868 134 V CB 1.494 33.269 31.823 -0.079 0.000 0.982 134 V HN 0.745 nan 8.190 nan 0.000 0.443 135 E N 5.245 125.218 120.200 -0.379 0.000 2.259 135 E HA 0.441 4.791 4.350 0.000 0.000 0.281 135 E C -0.264 175.879 176.600 -0.762 0.000 1.037 135 E CA 0.050 56.040 56.400 -0.683 0.000 0.854 135 E CB 1.874 30.787 29.700 -1.311 0.000 1.051 135 E HN 0.720 nan 8.360 nan 0.000 0.409 136 I N -1.542 118.677 120.570 -0.585 0.000 3.445 136 I HA 0.478 4.648 4.170 0.000 0.000 0.303 136 I C -0.057 175.847 176.117 -0.355 0.000 1.129 136 I CA -1.383 59.668 61.300 -0.415 0.000 0.989 136 I CB 1.143 39.001 38.000 -0.236 0.000 1.314 136 I HN 0.234 nan 8.210 nan 0.000 0.488 137 I N 3.479 123.931 120.570 -0.197 0.000 2.581 137 I HA 0.059 4.229 4.170 0.000 0.000 0.285 137 I C 0.160 176.163 176.117 -0.191 0.000 1.129 137 I CA 0.502 61.702 61.300 -0.168 0.000 1.397 137 I CB -0.452 37.391 38.000 -0.261 0.000 1.399 137 I HN 0.681 nan 8.210 nan 0.000 0.537 138 N N 3.546 122.151 118.700 -0.157 0.000 2.753 138 N HA -0.237 4.503 4.740 0.000 0.000 0.251 138 N C -0.313 175.159 175.510 -0.063 0.000 1.097 138 N CA 0.913 53.906 53.050 -0.095 0.000 0.786 138 N CB -1.014 37.423 38.487 -0.083 0.000 1.137 138 N HN 0.733 nan 8.380 nan 0.000 0.566 139 N N -1.339 117.307 118.700 -0.089 0.000 3.441 139 N HA 0.422 5.162 4.740 0.000 0.000 0.313 139 N C -1.516 173.952 175.510 -0.071 0.000 1.526 139 N CA -0.278 52.719 53.050 -0.089 0.000 0.871 139 N CB 0.824 39.207 38.487 -0.173 0.000 1.779 139 N HN 0.055 nan 8.380 nan 0.000 0.529 140 Y N -1.683 118.549 120.300 -0.112 0.000 2.644 140 Y HA 0.791 5.341 4.550 0.000 0.000 0.338 140 Y C -0.739 175.103 175.900 -0.096 0.000 1.119 140 Y CA -0.717 57.301 58.100 -0.137 0.000 1.060 140 Y CB 1.057 39.456 38.460 -0.101 0.000 1.294 140 Y HN 0.526 nan 8.280 nan 0.000 0.472 141 T N -1.305 113.293 114.554 0.073 0.000 2.883 141 T HA 0.645 4.995 4.350 0.000 0.000 0.301 141 T C -1.426 173.383 174.700 0.182 0.000 1.158 141 T CA -0.732 61.369 62.100 0.001 0.000 1.007 141 T CB 1.027 69.859 68.868 -0.059 0.000 1.186 141 T HN 0.952 nan 8.240 nan 0.000 0.499 142 c N 2.147 120.835 118.600 0.146 0.000 2.376 142 c HA 0.701 5.271 4.570 0.000 0.000 0.335 142 c C 0.141 174.293 174.090 0.103 0.000 1.229 142 c CA -0.716 55.698 56.329 0.142 0.000 1.867 142 c CB 0.301 42.909 42.510 0.163 0.000 2.319 142 c HN 0.914 nan 8.230 nan 0.000 0.515 143 N N 1.677 120.428 118.700 0.085 0.000 2.813 143 N HA 0.210 4.950 4.740 0.000 0.000 0.282 143 N C -0.199 175.371 175.510 0.099 0.000 1.748 143 N CA -0.175 52.931 53.050 0.092 0.000 0.860 143 N CB 0.654 39.173 38.487 0.053 0.000 1.204 143 N HN 0.855 nan 8.380 nan 0.000 0.490 144 c N -1.406 117.275 118.600 0.135 0.000 2.595 144 c HA 0.490 5.061 4.570 0.000 0.000 0.384 144 c C 1.038 175.188 174.090 0.099 0.000 1.289 144 c CA -0.846 55.551 56.329 0.112 0.000 2.372 144 c CB 0.755 43.364 42.510 0.165 0.000 2.593 144 c HN 0.420 nan 8.230 nan 0.000 0.639 145 D N -0.176 120.253 120.400 0.048 0.000 2.478 145 D HA 0.325 4.965 4.640 0.000 0.000 0.274 145 D C -0.184 176.046 176.300 -0.116 0.000 1.234 145 D CA -0.599 53.436 54.000 0.058 0.000 1.069 145 D CB 0.955 41.832 40.800 0.129 0.000 1.113 145 D HN 0.550 nan 8.370 nan 0.000 0.571 146 V N 0.318 120.236 119.914 0.007 0.000 2.617 146 V HA 0.425 4.545 4.120 0.000 0.000 0.304 146 V C 1.501 177.419 176.094 -0.292 0.000 1.040 146 V CA 1.469 63.755 62.300 -0.024 0.000 1.149 146 V CB 0.321 32.174 31.823 0.049 0.000 0.914 146 V HN 0.886 nan 8.190 nan 0.000 0.487 147 G N 3.652 112.244 108.800 -0.346 0.000 3.898 147 G HA2 -0.042 3.918 3.960 0.000 0.000 0.196 147 G HA3 -0.042 3.918 3.960 0.000 0.000 0.196 147 G C -0.362 174.305 174.900 -0.388 0.000 1.322 147 G CA 0.213 45.026 45.100 -0.478 0.000 0.942 147 G HN 1.148 nan 8.290 nan 0.000 0.400 148 Y N -0.914 119.163 120.300 -0.372 0.000 2.689 148 Y HA 0.889 5.439 4.550 0.000 0.000 0.333 148 Y C -0.666 174.840 175.900 -0.658 0.000 1.208 148 Y CA -2.809 55.146 58.100 -0.241 0.000 1.055 148 Y CB 0.276 38.694 38.460 -0.069 0.000 1.304 148 Y HN 0.332 nan 8.280 nan 0.000 0.455 149 Y N -0.781 119.751 120.300 0.386 0.000 3.133 149 Y HA 0.703 5.253 4.550 0.000 0.000 0.279 149 Y C 0.915 176.924 175.900 0.182 0.000 1.930 149 Y CA -0.628 57.618 58.100 0.244 0.000 1.059 149 Y CB 0.747 39.295 38.460 0.148 0.000 1.966 149 Y HN 1.108 nan 8.280 nan 0.000 0.435 150 G N 0.495 109.470 108.800 0.292 0.000 2.503 150 G HA2 -0.159 3.801 3.960 0.000 0.000 0.235 150 G HA3 -0.159 3.801 3.960 0.000 0.000 0.235 150 G C -2.020 172.947 174.900 0.112 0.000 1.179 150 G CA -0.248 44.922 45.100 0.116 0.000 0.944 150 G HN 0.624 nan 8.290 nan 0.000 0.580 151 P HA 0.042 nan 4.420 nan 0.000 0.206 151 P C 1.178 178.552 177.300 0.125 0.000 1.085 151 P CA 1.357 64.515 63.100 0.097 0.000 0.746 151 P CB -0.304 31.473 31.700 0.128 0.000 0.586 152 Q N -1.543 118.343 119.800 0.143 0.000 2.491 152 Q HA 0.097 4.437 4.340 0.000 0.000 0.214 152 Q C -0.041 175.967 176.000 0.013 0.000 0.970 152 Q CA 0.097 55.976 55.803 0.127 0.000 0.960 152 Q CB -0.978 27.833 28.738 0.121 0.000 0.996 152 Q HN 0.285 nan 8.270 nan 0.000 0.524 153 c N 0.886 119.503 118.600 0.029 0.000 4.354 153 c HA -0.149 4.421 4.570 0.000 0.000 0.307 153 c C 0.879 174.629 174.090 -0.567 0.000 1.318 153 c CA 0.585 56.830 56.329 -0.139 0.000 2.060 153 c CB -2.169 40.263 42.510 -0.130 0.000 1.283 153 c HN 0.630 nan 8.230 nan 0.000 0.723 154 Q N -1.009 118.645 119.800 -0.243 0.000 2.182 154 Q HA 0.431 4.771 4.340 0.000 0.000 0.270 154 Q C -0.567 175.086 176.000 -0.578 0.000 0.861 154 Q CA -0.045 55.471 55.803 -0.479 0.000 1.098 154 Q CB 0.343 28.838 28.738 -0.405 0.000 1.188 154 Q HN 0.688 nan 8.270 nan 0.000 0.464 155 F N -0.206 119.698 119.950 -0.078 0.000 2.824 155 F HA 0.302 4.829 4.527 0.000 0.000 0.375 155 F C 0.016 175.921 175.800 0.174 0.000 1.190 155 F CA -0.745 57.290 58.000 0.059 0.000 1.180 155 F CB 0.832 39.870 39.000 0.063 0.000 1.477 155 F HN -0.207 nan 8.300 nan 0.000 0.542 156 V N 0.000 120.102 119.914 0.314 0.000 2.409 156 V HA 0.000 4.120 4.120 0.000 0.000 0.244 156 V CA 0.000 62.464 62.300 0.273 0.000 1.235 156 V CB 0.000 31.935 31.823 0.186 0.000 1.184 156 V HN 0.000 nan 8.190 nan 0.000 0.556