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 2c57_1_D DATA FIRST_RESID -18 DATA SEQUENCE GSSHHHHHHS SXXXXXXSHM KILVIQGPNL NMLGXXXXXX XGMVTLDQIH DATA SEQUENCE EIMQTFVKQG NLDVELEFFQ TNFEGEIIDK IQESVGSDYE GIIINPGAFS DATA SEQUENCE HTSIAIADAI MLAGKPVIEV HLTNIQAREE FRKNSYTGAA CGGVIMGFGP DATA SEQUENCE LGYNMALMAM VNILAEMKAF QEAQKNN 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 -18 G HA2 0.000 nan 3.960 nan 0.000 0.244 -18 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -18 G C 0.000 174.835 174.900 -0.109 0.000 0.946 -18 G CA 0.000 44.977 45.100 -0.205 0.000 0.502 -17 S N -0.968 114.604 115.700 -0.213 0.000 2.568 -17 S HA 0.863 5.333 4.470 0.000 0.000 0.302 -17 S C -0.570 173.986 174.600 -0.073 0.000 1.082 -17 S CA -0.497 57.629 58.200 -0.125 0.000 1.009 -17 S CB 1.727 64.868 63.200 -0.098 0.000 1.069 -17 S HN 0.888 nan 8.310 nan 0.000 0.500 -16 S N 1.622 117.186 115.700 -0.226 0.000 2.653 -16 S HA 0.394 4.864 4.470 0.000 0.000 0.268 -16 S C -1.562 172.862 174.600 -0.294 0.000 1.153 -16 S CA -0.644 57.533 58.200 -0.038 0.000 1.036 -16 S CB 0.211 63.484 63.200 0.121 0.000 1.103 -16 S HN 0.750 nan 8.310 nan 0.000 0.466 -15 H N 2.601 121.855 119.070 0.306 0.000 2.771 -15 H HA 0.624 5.180 4.556 0.000 0.000 0.367 -15 H C -0.500 175.088 175.328 0.434 0.000 1.172 -15 H CA -0.721 55.518 56.048 0.318 0.000 1.186 -15 H CB 1.930 31.850 29.762 0.264 0.000 1.790 -15 H HN 0.689 nan 8.280 nan 0.000 0.556 -14 H N -0.008 119.297 119.070 0.391 0.000 3.043 -14 H HA 0.010 4.566 4.556 0.000 0.000 0.317 -14 H C -0.886 174.615 175.328 0.288 0.000 1.321 -14 H CA -0.234 55.992 56.048 0.296 0.000 1.243 -14 H CB 1.657 31.533 29.762 0.190 0.000 1.924 -14 H HN 0.785 nan 8.280 nan 0.000 0.527 -13 H N 1.732 120.639 119.070 -0.271 0.000 2.594 -13 H HA 0.063 4.619 4.556 0.000 0.000 0.274 -13 H C 0.807 176.226 175.328 0.151 0.000 0.982 -13 H CA 1.929 57.980 56.048 0.004 0.000 1.228 -13 H CB 1.093 30.884 29.762 0.048 0.000 1.447 -13 H HN 0.876 nan 8.280 nan 0.000 0.485 -12 H N -1.141 117.972 119.070 0.072 0.000 1.840 -12 H HA -0.087 4.469 4.556 0.000 0.000 0.115 -12 H C -0.671 174.895 175.328 0.397 0.000 0.877 -12 H CA 1.727 57.941 56.048 0.277 0.000 0.419 -12 H CB -0.983 28.910 29.762 0.217 0.000 0.320 -12 H HN 0.490 nan 8.280 nan 0.000 0.217 -11 H N -0.673 118.460 119.070 0.104 0.000 4.778 -11 H HA -0.109 4.447 4.556 0.000 0.000 0.279 -11 H C -0.224 175.121 175.328 0.028 0.000 0.581 -11 H CA 1.020 57.124 56.048 0.093 0.000 0.739 -11 H CB -0.774 29.060 29.762 0.119 0.000 0.956 -11 H HN 0.587 nan 8.280 nan 0.000 0.315 -10 H N 3.069 121.558 119.070 -0.969 0.000 2.399 -10 H HA 0.182 4.738 4.556 0.000 0.000 0.300 -10 H C 0.923 176.071 175.328 -0.301 0.000 1.048 -10 H CA 1.487 57.249 56.048 -0.477 0.000 1.370 -10 H CB -0.117 29.495 29.762 -0.248 0.000 1.428 -10 H HN 1.115 nan 8.280 nan 0.000 0.534 -9 S N -0.032 115.560 115.700 -0.180 0.000 3.722 -9 S HA -0.160 4.310 4.470 0.000 0.000 0.776 -9 S C 0.379 175.013 174.600 0.057 0.000 0.455 -9 S CA 0.286 58.543 58.200 0.095 0.000 1.445 -9 S CB -1.942 61.298 63.200 0.068 0.000 0.854 -9 S HN 0.752 nan 8.310 nan 0.000 1.094 0 H N 1.413 120.469 119.070 -0.024 0.000 2.742 0 H HA 0.580 5.136 4.556 0.000 0.000 0.302 0 H C -0.401 174.883 175.328 -0.074 0.000 1.069 0 H CA 0.247 56.255 56.048 -0.067 0.000 1.446 0 H CB 0.317 30.002 29.762 -0.129 0.000 1.462 0 H HN 0.372 nan 8.280 nan 0.000 0.499 1 M N 5.156 124.616 119.600 -0.232 0.000 2.044 1 M HA 0.274 4.754 4.480 0.000 0.000 0.333 1 M C -0.048 176.184 176.300 -0.113 0.000 1.004 1 M CA -0.579 54.675 55.300 -0.078 0.000 0.954 1 M CB 1.363 33.928 32.600 -0.059 0.000 1.468 1 M HN 0.689 nan 8.290 nan 0.000 0.414 2 K N 4.094 124.542 120.400 0.080 0.000 2.379 2 K HA 0.507 4.827 4.320 0.000 0.000 0.284 2 K C -0.712 176.023 176.600 0.226 0.000 1.044 2 K CA -0.050 56.335 56.287 0.164 0.000 0.974 2 K CB 0.197 32.767 32.500 0.115 0.000 0.962 2 K HN 0.568 nan 8.250 nan 0.000 0.474 3 I N 2.375 123.040 120.570 0.158 0.000 2.474 3 I HA 0.406 4.576 4.170 0.000 0.000 0.294 3 I C -0.612 175.419 176.117 -0.142 0.000 1.005 3 I CA -1.694 59.629 61.300 0.038 0.000 1.113 3 I CB 1.487 39.471 38.000 -0.026 0.000 1.289 3 I HN 0.641 nan 8.210 nan 0.000 0.436 4 L N 7.700 128.755 121.223 -0.279 0.000 2.280 4 L HA 0.506 4.846 4.340 0.000 0.000 0.287 4 L C -0.683 176.053 176.870 -0.224 0.000 1.023 4 L CA -0.356 54.220 54.840 -0.440 0.000 0.819 4 L CB 1.338 43.021 42.059 -0.627 0.000 1.212 4 L HN 0.273 nan 8.230 nan 0.000 0.420 5 V N 7.054 126.833 119.914 -0.224 0.000 2.383 5 V HA 0.410 4.530 4.120 0.000 0.000 0.275 5 V C 0.291 176.440 176.094 0.092 0.000 1.036 5 V CA -0.277 61.997 62.300 -0.042 0.000 0.889 5 V CB 1.009 32.807 31.823 -0.041 0.000 0.985 5 V HN 0.590 nan 8.190 nan 0.000 0.459 6 I N 5.184 125.844 120.570 0.149 0.000 2.382 6 I HA 0.363 4.533 4.170 0.000 0.000 0.286 6 I C -0.294 175.942 176.117 0.199 0.000 1.002 6 I CA -0.567 60.873 61.300 0.232 0.000 1.135 6 I CB 1.624 39.768 38.000 0.239 0.000 1.288 6 I HN 0.507 nan 8.210 nan 0.000 0.448 7 Q N 5.395 125.298 119.800 0.172 0.000 2.296 7 Q HA 0.360 4.700 4.340 0.000 0.000 0.257 7 Q C 0.449 176.469 176.000 0.034 0.000 0.942 7 Q CA -0.313 55.565 55.803 0.125 0.000 0.939 7 Q CB 2.040 30.855 28.738 0.127 0.000 1.198 7 Q HN 0.828 nan 8.270 nan 0.000 0.429 8 G N 3.704 112.524 108.800 0.032 0.000 2.529 8 G HA2 0.236 4.196 3.960 0.000 0.000 0.277 8 G HA3 0.236 4.196 3.960 0.000 0.000 0.277 8 G C -2.345 172.479 174.900 -0.127 0.000 1.383 8 G CA -0.711 44.359 45.100 -0.049 0.000 1.050 8 G HN 0.368 nan 8.290 nan 0.000 0.526 9 P HA 0.231 nan 4.420 nan 0.000 0.279 9 P C 0.057 177.261 177.300 -0.160 0.000 1.239 9 P CA -0.299 62.647 63.100 -0.256 0.000 0.789 9 P CB 1.032 32.410 31.700 -0.537 0.000 0.933 10 N N 0.125 118.776 118.700 -0.082 0.000 2.951 10 N HA -0.166 4.574 4.740 0.000 0.000 0.213 10 N C 1.006 176.498 175.510 -0.030 0.000 0.877 10 N CA 1.046 54.069 53.050 -0.045 0.000 1.042 10 N CB -1.914 36.548 38.487 -0.042 0.000 1.005 10 N HN 0.343 nan 8.380 nan 0.000 0.604 11 L N 1.650 122.855 121.223 -0.031 0.000 2.191 11 L HA -0.133 4.207 4.340 0.000 0.000 0.212 11 L C 2.051 178.900 176.870 -0.035 0.000 1.103 11 L CA 1.638 56.470 54.840 -0.014 0.000 0.769 11 L CB -0.493 41.573 42.059 0.012 0.000 0.908 11 L HN 0.383 nan 8.230 nan 0.000 0.438 12 N N 0.110 118.788 118.700 -0.037 0.000 2.503 12 N HA -0.255 4.485 4.740 0.000 0.000 0.189 12 N C 1.474 176.962 175.510 -0.037 0.000 1.048 12 N CA 1.435 54.462 53.050 -0.038 0.000 0.905 12 N CB -0.178 38.293 38.487 -0.027 0.000 0.951 12 N HN 0.347 nan 8.380 nan 0.000 0.446 13 M N -0.145 119.437 119.600 -0.030 0.000 2.414 13 M HA 0.291 4.771 4.480 0.000 0.000 0.251 13 M C -0.404 175.880 176.300 -0.026 0.000 1.116 13 M CA -0.174 55.112 55.300 -0.023 0.000 1.056 13 M CB 0.157 32.749 32.600 -0.012 0.000 1.388 13 M HN -0.085 nan 8.290 nan 0.000 0.487 14 L N 1.252 122.456 121.223 -0.032 0.000 2.667 14 L HA 0.309 4.649 4.340 0.000 0.000 0.278 14 L C 0.859 177.706 176.870 -0.039 0.000 1.217 14 L CA 0.661 55.482 54.840 -0.031 0.000 0.935 14 L CB -1.372 40.666 42.059 -0.035 0.000 1.193 14 L HN 0.393 nan 8.230 nan 0.000 0.493 24 M N 0.417 120.012 119.600 -0.007 0.000 2.502 24 M HA 0.398 4.878 4.480 0.000 0.000 0.351 24 M C -0.082 176.205 176.300 -0.021 0.000 1.118 24 M CA 0.141 55.433 55.300 -0.013 0.000 0.952 24 M CB 1.521 34.115 32.600 -0.011 0.000 1.424 24 M HN 0.157 nan 8.290 nan 0.000 0.529 25 V N 0.884 120.783 119.914 -0.024 0.000 2.686 25 V HA 0.539 4.659 4.120 0.000 0.000 0.295 25 V C 0.667 176.725 176.094 -0.059 0.000 1.057 25 V CA -0.397 61.879 62.300 -0.040 0.000 1.012 25 V CB 1.671 33.474 31.823 -0.032 0.000 1.006 25 V HN 0.537 nan 8.190 nan 0.000 0.477 26 T N 1.548 116.049 114.554 -0.089 0.000 2.948 26 T HA 0.433 4.783 4.350 0.000 0.000 0.285 26 T C 0.704 175.283 174.700 -0.201 0.000 1.019 26 T CA -0.534 61.493 62.100 -0.120 0.000 1.013 26 T CB 1.399 70.200 68.868 -0.113 0.000 1.117 26 T HN 0.329 nan 8.240 nan 0.000 0.533 27 L N 0.691 121.762 121.223 -0.253 0.000 2.093 27 L HA 0.090 4.430 4.340 0.000 0.000 0.208 27 L C 1.960 178.411 176.870 -0.699 0.000 1.085 27 L CA 1.918 56.486 54.840 -0.454 0.000 0.755 27 L CB -0.833 41.000 42.059 -0.377 0.000 0.904 27 L HN 0.739 nan 8.230 nan 0.000 0.435 28 D N -0.709 119.406 120.400 -0.474 0.000 2.117 28 D HA -0.217 4.423 4.640 0.000 0.000 0.197 28 D C 2.201 178.267 176.300 -0.391 0.000 0.987 28 D CA 1.201 54.920 54.000 -0.468 0.000 0.829 28 D CB -0.079 40.528 40.800 -0.322 0.000 0.961 28 D HN 0.485 nan 8.370 nan 0.000 0.460 29 Q N -0.173 119.454 119.800 -0.288 0.000 2.124 29 Q HA -0.084 4.256 4.340 0.000 0.000 0.202 29 Q C 2.345 178.216 176.000 -0.215 0.000 0.977 29 Q CA 0.755 56.438 55.803 -0.199 0.000 0.850 29 Q CB -0.028 28.627 28.738 -0.139 0.000 0.901 29 Q HN 0.369 nan 8.270 nan 0.000 0.429 30 I N -0.404 119.975 120.570 -0.319 0.000 2.394 30 I HA -0.265 3.905 4.170 0.000 0.000 0.251 30 I C 1.715 177.675 176.117 -0.261 0.000 1.136 30 I CA 1.168 62.296 61.300 -0.287 0.000 1.425 30 I CB -0.246 37.531 38.000 -0.373 0.000 1.079 30 I HN 0.309 nan 8.210 nan 0.000 0.425 31 H N 0.589 119.393 119.070 -0.443 0.000 2.363 31 H HA -0.120 4.436 4.556 0.000 0.000 0.301 31 H C 2.180 177.301 175.328 -0.346 0.000 1.074 31 H CA 1.196 56.830 56.048 -0.689 0.000 1.354 31 H CB 0.082 29.004 29.762 -1.399 0.000 1.397 31 H HN 0.447 nan 8.280 nan 0.000 0.516 32 E N 1.406 121.531 120.200 -0.125 0.000 2.077 32 E HA -0.156 4.194 4.350 0.000 0.000 0.193 32 E C 2.015 178.628 176.600 0.021 0.000 0.989 32 E CA 1.088 57.469 56.400 -0.031 0.000 0.800 32 E CB -0.309 29.369 29.700 -0.037 0.000 0.746 32 E HN 0.479 nan 8.360 nan 0.000 0.452 33 I N 1.116 121.686 120.570 0.000 0.000 2.113 33 I HA -0.365 3.805 4.170 0.000 0.000 0.242 33 I C 2.835 179.016 176.117 0.106 0.000 1.064 33 I CA 1.699 63.023 61.300 0.040 0.000 1.320 33 I CB -0.366 37.637 38.000 0.005 0.000 1.028 33 I HN 0.187 nan 8.210 nan 0.000 0.406 34 M N -0.357 119.312 119.600 0.117 0.000 2.084 34 M HA -0.309 4.171 4.480 0.000 0.000 0.259 34 M C 2.449 178.913 176.300 0.272 0.000 1.072 34 M CA 2.015 57.443 55.300 0.214 0.000 1.107 34 M CB -0.613 32.173 32.600 0.309 0.000 1.299 34 M HN 0.183 nan 8.290 nan 0.000 0.413 35 Q N -0.377 119.572 119.800 0.248 0.000 2.096 35 Q HA -0.202 4.138 4.340 0.000 0.000 0.208 35 Q C 1.845 177.912 176.000 0.113 0.000 0.993 35 Q CA 2.624 58.530 55.803 0.170 0.000 0.862 35 Q CB -0.226 28.595 28.738 0.138 0.000 0.915 35 Q HN 0.532 nan 8.270 nan 0.000 0.416 36 T N -0.019 114.603 114.554 0.113 0.000 2.849 36 T HA -0.174 4.176 4.350 0.000 0.000 0.270 36 T C 1.132 175.909 174.700 0.128 0.000 1.066 36 T CA 1.217 63.370 62.100 0.089 0.000 1.130 36 T CB -0.280 68.637 68.868 0.082 0.000 0.864 36 T HN 0.370 nan 8.240 nan 0.000 0.481 37 F N 0.907 120.867 119.950 0.017 0.000 2.743 37 F HA 0.191 4.718 4.527 0.000 0.000 0.297 37 F C 1.653 177.456 175.800 0.004 0.000 1.131 37 F CA 0.085 58.094 58.000 0.014 0.000 1.426 37 F CB 0.134 39.151 39.000 0.029 0.000 1.116 37 F HN -0.092 nan 8.300 nan 0.000 0.583 38 V N 0.626 120.559 119.914 0.033 0.000 2.403 38 V HA -0.037 4.083 4.120 0.000 0.000 0.239 38 V C 2.718 178.744 176.094 -0.113 0.000 1.041 38 V CA 1.910 64.165 62.300 -0.074 0.000 1.051 38 V CB -1.280 30.557 31.823 0.023 0.000 0.704 38 V HN 0.205 nan 8.190 nan 0.000 0.472 39 K N 0.108 120.467 120.400 -0.068 0.000 2.218 39 K HA -0.277 4.043 4.320 0.000 0.000 0.205 39 K C 2.029 178.572 176.600 -0.095 0.000 1.046 39 K CA 2.147 58.383 56.287 -0.085 0.000 0.933 39 K CB -0.662 31.792 32.500 -0.077 0.000 0.728 39 K HN 0.531 nan 8.250 nan 0.000 0.454 40 Q N -0.321 119.414 119.800 -0.109 0.000 2.084 40 Q HA 0.028 4.368 4.340 0.000 0.000 0.194 40 Q C 2.486 178.374 176.000 -0.186 0.000 0.969 40 Q CA 1.810 57.541 55.803 -0.120 0.000 0.829 40 Q CB -0.736 27.953 28.738 -0.081 0.000 0.904 40 Q HN 0.474 nan 8.270 nan 0.000 0.464 41 G N 1.578 110.184 108.800 -0.323 0.000 2.537 41 G HA2 -0.281 3.679 3.960 0.000 0.000 0.220 41 G HA3 -0.281 3.679 3.960 0.000 0.000 0.220 41 G C 0.487 175.263 174.900 -0.207 0.000 1.111 41 G CA 0.875 45.763 45.100 -0.354 0.000 0.748 41 G HN 0.589 nan 8.290 nan 0.000 0.564 42 N N -1.279 117.324 118.700 -0.161 0.000 2.688 42 N HA -0.127 4.613 4.740 0.000 0.000 0.261 42 N C -0.793 174.656 175.510 -0.103 0.000 1.116 42 N CA 0.523 53.505 53.050 -0.114 0.000 0.689 42 N CB -1.401 37.032 38.487 -0.090 0.000 0.882 42 N HN 0.370 nan 8.380 nan 0.000 0.554 43 L N 0.918 122.078 121.223 -0.105 0.000 2.439 43 L HA 0.293 4.633 4.340 0.000 0.000 0.270 43 L C 0.222 177.042 176.870 -0.083 0.000 0.972 43 L CA -0.858 53.927 54.840 -0.092 0.000 0.836 43 L CB 1.761 43.757 42.059 -0.104 0.000 1.255 43 L HN 0.007 nan 8.230 nan 0.000 0.404 44 D N 2.838 123.193 120.400 -0.076 0.000 2.671 44 D HA 0.230 4.870 4.640 0.000 0.000 0.228 44 D C -0.716 175.449 176.300 -0.225 0.000 1.102 44 D CA 0.211 54.153 54.000 -0.096 0.000 1.044 44 D CB 0.199 40.976 40.800 -0.038 0.000 1.113 44 D HN 0.051 nan 8.370 nan 0.000 0.480 45 V N 2.011 121.811 119.914 -0.190 0.000 2.495 45 V HA 0.331 4.451 4.120 0.000 0.000 0.298 45 V C 0.251 176.223 176.094 -0.203 0.000 1.031 45 V CA -0.962 61.213 62.300 -0.209 0.000 0.871 45 V CB 1.915 33.685 31.823 -0.088 0.000 0.988 45 V HN 0.204 nan 8.190 nan 0.000 0.432 46 E N 4.019 124.073 120.200 -0.243 0.000 2.133 46 E HA 0.552 4.902 4.350 0.000 0.000 0.274 46 E C -1.340 175.234 176.600 -0.042 0.000 0.930 46 E CA -0.532 55.813 56.400 -0.092 0.000 0.770 46 E CB 1.444 31.151 29.700 0.012 0.000 1.104 46 E HN 0.562 nan 8.360 nan 0.000 0.403 47 L N 3.287 124.437 121.223 -0.121 0.000 2.343 47 L HA 0.424 4.764 4.340 0.000 0.000 0.275 47 L C 0.098 176.805 176.870 -0.271 0.000 1.056 47 L CA -0.431 54.227 54.840 -0.303 0.000 0.804 47 L CB 1.362 43.042 42.059 -0.631 0.000 1.203 47 L HN 0.544 nan 8.230 nan 0.000 0.440 48 E N 1.781 121.772 120.200 -0.348 0.000 2.199 48 E HA 0.461 4.811 4.350 0.000 0.000 0.265 48 E C -1.629 174.714 176.600 -0.427 0.000 0.882 48 E CA -0.586 55.684 56.400 -0.215 0.000 0.759 48 E CB 1.152 30.798 29.700 -0.090 0.000 1.148 48 E HN 0.262 nan 8.360 nan 0.000 0.412 49 F N 4.035 124.003 119.950 0.030 0.000 2.421 49 F HA 0.536 5.063 4.527 0.000 0.000 0.337 49 F C -0.577 175.313 175.800 0.149 0.000 1.105 49 F CA -0.721 57.240 58.000 -0.065 0.000 1.049 49 F CB 1.182 40.004 39.000 -0.297 0.000 1.139 49 F HN 0.394 nan 8.300 nan 0.000 0.479 50 F N 4.028 124.059 119.950 0.136 0.000 2.653 50 F HA 0.343 4.870 4.527 0.000 0.000 0.327 50 F C -1.133 174.740 175.800 0.123 0.000 1.195 50 F CA -0.546 57.506 58.000 0.085 0.000 0.993 50 F CB 1.164 40.169 39.000 0.008 0.000 1.259 50 F HN 0.378 nan 8.300 nan 0.000 0.478 51 Q N 4.159 123.707 119.800 -0.421 0.000 2.342 51 Q HA 0.628 4.968 4.340 0.000 0.000 0.267 51 Q C -1.491 174.100 176.000 -0.681 0.000 1.038 51 Q CA -0.226 55.324 55.803 -0.422 0.000 0.832 51 Q CB 2.496 31.168 28.738 -0.111 0.000 1.323 51 Q HN 0.836 nan 8.270 nan 0.000 0.448 52 T N 1.706 115.996 114.554 -0.439 0.000 2.821 52 T HA 0.388 4.738 4.350 0.000 0.000 0.306 52 T C -0.403 174.296 174.700 -0.001 0.000 1.313 52 T CA -0.421 61.536 62.100 -0.239 0.000 1.012 52 T CB 1.012 69.744 68.868 -0.227 0.000 1.298 52 T HN 0.591 nan 8.240 nan 0.000 0.502 53 N N 0.600 119.412 118.700 0.187 0.000 2.299 53 N HA 0.259 4.999 4.740 0.000 0.000 0.187 53 N C -0.826 175.002 175.510 0.531 0.000 1.099 53 N CA 0.181 53.398 53.050 0.278 0.000 0.867 53 N CB 0.125 38.799 38.487 0.311 0.000 0.974 53 N HN 0.394 nan 8.380 nan 0.000 0.477 54 F N 1.152 121.225 119.950 0.205 0.000 2.404 54 F HA 0.247 4.774 4.527 0.000 0.000 0.354 54 F C 1.744 177.718 175.800 0.289 0.000 1.122 54 F CA -1.502 56.638 58.000 0.234 0.000 1.080 54 F CB 1.349 40.428 39.000 0.132 0.000 1.131 54 F HN -0.013 nan 8.300 nan 0.000 0.471 55 E N 2.615 122.975 120.200 0.267 0.000 2.106 55 E HA -0.124 4.226 4.350 0.000 0.000 0.192 55 E C 2.082 178.740 176.600 0.096 0.000 0.984 55 E CA 1.375 57.781 56.400 0.011 0.000 0.806 55 E CB -0.082 29.206 29.700 -0.687 0.000 0.750 55 E HN 0.895 nan 8.360 nan 0.000 0.458 56 G N 0.872 109.736 108.800 0.107 0.000 2.418 56 G HA2 -0.285 3.675 3.960 0.000 0.000 0.217 56 G HA3 -0.285 3.675 3.960 0.000 0.000 0.217 56 G C 1.400 176.408 174.900 0.181 0.000 1.158 56 G CA 0.833 46.004 45.100 0.119 0.000 0.771 56 G HN 0.333 nan 8.290 nan 0.000 0.545 57 E N -0.143 120.225 120.200 0.280 0.000 2.110 57 E HA -0.067 4.283 4.350 0.000 0.000 0.193 57 E C 2.494 179.303 176.600 0.348 0.000 0.988 57 E CA 0.582 57.163 56.400 0.301 0.000 0.804 57 E CB -0.131 29.756 29.700 0.311 0.000 0.745 57 E HN 0.523 nan 8.360 nan 0.000 0.458 58 I N 0.602 121.374 120.570 0.337 0.000 2.315 58 I HA -0.255 3.915 4.170 0.000 0.000 0.248 58 I C 2.181 178.410 176.117 0.185 0.000 1.117 58 I CA 0.894 62.380 61.300 0.309 0.000 1.404 58 I CB -0.214 37.967 38.000 0.301 0.000 1.071 58 I HN 0.120 nan 8.210 nan 0.000 0.419 59 I N 0.737 121.388 120.570 0.135 0.000 2.179 59 I HA -0.288 3.882 4.170 0.000 0.000 0.242 59 I C 2.065 178.216 176.117 0.057 0.000 1.088 59 I CA 1.352 62.698 61.300 0.077 0.000 1.357 59 I CB -0.523 37.504 38.000 0.045 0.000 1.051 59 I HN 0.177 nan 8.210 nan 0.000 0.409 60 D N 0.898 121.338 120.400 0.065 0.000 2.133 60 D HA -0.241 4.399 4.640 0.000 0.000 0.195 60 D C 2.089 178.380 176.300 -0.015 0.000 0.997 60 D CA 1.372 55.390 54.000 0.030 0.000 0.840 60 D CB -0.179 40.647 40.800 0.043 0.000 0.947 60 D HN 0.128 nan 8.370 nan 0.000 0.452 61 K N 0.235 120.619 120.400 -0.027 0.000 2.103 61 K HA 0.059 4.379 4.320 0.000 0.000 0.204 61 K C 2.019 178.561 176.600 -0.096 0.000 1.052 61 K CA 0.535 56.724 56.287 -0.164 0.000 0.945 61 K CB -0.247 32.064 32.500 -0.316 0.000 0.722 61 K HN 0.123 nan 8.250 nan 0.000 0.443 62 I N 0.531 121.088 120.570 -0.022 0.000 2.202 62 I HA -0.288 3.882 4.170 0.000 0.000 0.242 62 I C 2.374 178.489 176.117 -0.003 0.000 1.091 62 I CA 1.224 62.520 61.300 -0.007 0.000 1.368 62 I CB -0.238 37.776 38.000 0.024 0.000 1.058 62 I HN 0.259 nan 8.210 nan 0.000 0.410 63 Q N 0.579 120.379 119.800 0.000 0.000 2.061 63 Q HA -0.267 4.073 4.340 0.000 0.000 0.204 63 Q C 2.092 178.091 176.000 -0.001 0.000 0.984 63 Q CA 1.890 57.695 55.803 0.003 0.000 0.846 63 Q CB -0.133 28.607 28.738 0.004 0.000 0.902 63 Q HN 0.540 nan 8.270 nan 0.000 0.421 64 E N 0.361 120.551 120.200 -0.017 0.000 2.021 64 E HA -0.259 4.091 4.350 0.000 0.000 0.200 64 E C 2.066 178.683 176.600 0.027 0.000 1.015 64 E CA 1.609 58.003 56.400 -0.011 0.000 0.824 64 E CB -0.317 29.357 29.700 -0.043 0.000 0.762 64 E HN 0.373 nan 8.360 nan 0.000 0.454 65 S N 0.964 116.692 115.700 0.047 0.000 2.441 65 S HA -0.276 4.194 4.470 0.000 0.000 0.249 65 S C 2.107 176.765 174.600 0.097 0.000 1.097 65 S CA 1.866 60.145 58.200 0.132 0.000 1.080 65 S CB -1.156 62.087 63.200 0.072 0.000 0.914 65 S HN 0.138 nan 8.310 nan 0.000 0.464 66 V N 2.032 121.975 119.914 0.048 0.000 2.982 66 V HA 0.015 4.135 4.120 0.000 0.000 0.265 66 V C 1.852 177.956 176.094 0.016 0.000 1.122 66 V CA 1.101 63.419 62.300 0.029 0.000 1.143 66 V CB -1.762 30.071 31.823 0.018 0.000 0.726 66 V HN 0.721 nan 8.190 nan 0.000 0.507 67 G N 1.372 110.180 108.800 0.014 0.000 2.716 67 G HA2 0.228 4.188 3.960 0.000 0.000 0.296 67 G HA3 0.228 4.188 3.960 0.000 0.000 0.296 67 G C 0.537 175.425 174.900 -0.021 0.000 0.811 67 G CA 0.300 45.395 45.100 -0.008 0.000 1.758 67 G HN 0.569 nan 8.290 nan 0.000 0.512 68 S N 1.724 117.411 115.700 -0.022 0.000 3.159 68 S HA -0.050 4.420 4.470 0.000 0.000 0.375 68 S C 0.314 174.862 174.600 -0.088 0.000 1.068 68 S CA 0.116 58.300 58.200 -0.027 0.000 1.678 68 S CB 0.643 63.830 63.200 -0.023 0.000 1.160 68 S HN 0.562 nan 8.310 nan 0.000 0.605 69 D N 1.424 121.746 120.400 -0.130 0.000 3.161 69 D HA 0.155 4.795 4.640 0.000 0.000 0.287 69 D C -0.075 175.993 176.300 -0.387 0.000 1.343 69 D CA 0.557 54.320 54.000 -0.396 0.000 1.070 69 D CB 0.129 40.452 40.800 -0.795 0.000 1.188 69 D HN 0.637 nan 8.370 nan 0.000 0.409 70 Y N 1.188 121.479 120.300 -0.015 0.000 2.354 70 Y HA 0.412 4.962 4.550 0.000 0.000 0.322 70 Y C 1.062 176.958 175.900 -0.006 0.000 1.253 70 Y CA -0.439 57.657 58.100 -0.007 0.000 1.272 70 Y CB 0.719 39.168 38.460 -0.019 0.000 1.255 70 Y HN -0.168 nan 8.280 nan 0.000 0.500 71 E N 0.207 120.508 120.200 0.169 0.000 2.562 71 E HA 0.343 4.693 4.350 0.000 0.000 0.214 71 E C 0.172 176.822 176.600 0.083 0.000 0.979 71 E CA -0.073 56.384 56.400 0.094 0.000 1.002 71 E CB 1.117 30.856 29.700 0.065 0.000 1.048 71 E HN 0.837 nan 8.360 nan 0.000 0.488 72 G N 0.429 109.285 108.800 0.094 0.000 2.698 72 G HA2 0.607 4.567 3.960 0.000 0.000 0.293 72 G HA3 0.607 4.567 3.960 0.000 0.000 0.293 72 G C -1.505 173.409 174.900 0.022 0.000 1.437 72 G CA -0.717 44.416 45.100 0.054 0.000 0.852 72 G HN -0.007 nan 8.290 nan 0.000 0.499 73 I N 0.458 121.034 120.570 0.011 0.000 2.509 73 I HA 0.471 4.641 4.170 0.000 0.000 0.293 73 I C -0.678 175.446 176.117 0.011 0.000 1.020 73 I CA -0.793 60.501 61.300 -0.010 0.000 1.088 73 I CB 2.457 40.452 38.000 -0.008 0.000 1.267 73 I HN 0.215 nan 8.210 nan 0.000 0.430 74 I N 6.753 127.333 120.570 0.017 0.000 2.355 74 I HA 0.468 4.638 4.170 0.000 0.000 0.288 74 I C -0.690 175.479 176.117 0.086 0.000 0.999 74 I CA -0.347 60.987 61.300 0.057 0.000 1.163 74 I CB 1.672 39.730 38.000 0.096 0.000 1.316 74 I HN 0.430 nan 8.210 nan 0.000 0.454 75 I N 6.583 127.191 120.570 0.062 0.000 2.582 75 I HA 0.412 4.582 4.170 0.000 0.000 0.292 75 I C -1.094 175.029 176.117 0.010 0.000 1.066 75 I CA -0.527 60.817 61.300 0.073 0.000 1.053 75 I CB 1.870 39.907 38.000 0.062 0.000 1.241 75 I HN 0.479 nan 8.210 nan 0.000 0.421 76 N N 8.436 127.168 118.700 0.054 0.000 2.776 76 N HA 0.441 5.182 4.740 0.000 0.000 0.245 76 N C -2.324 173.191 175.510 0.007 0.000 1.121 76 N CA -2.440 50.583 53.050 -0.045 0.000 0.852 76 N CB 1.270 39.795 38.487 0.063 0.000 1.142 76 N HN 0.230 nan 8.380 nan 0.000 0.514 77 P HA 0.043 nan 4.420 nan 0.000 0.234 77 P C 0.812 178.115 177.300 0.005 0.000 1.162 77 P CA 0.726 63.867 63.100 0.069 0.000 0.759 77 P CB -0.308 31.460 31.700 0.113 0.000 0.813 78 G N 0.453 109.250 108.800 -0.005 0.000 2.574 78 G HA2 -0.324 3.636 3.960 0.000 0.000 0.295 78 G HA3 -0.324 3.636 3.960 0.000 0.000 0.295 78 G C 1.294 176.180 174.900 -0.024 0.000 1.300 78 G CA 0.279 45.363 45.100 -0.028 0.000 0.944 78 G HN 0.329 nan 8.290 nan 0.000 0.551 79 A N -1.512 121.300 122.820 -0.012 0.000 2.032 79 A HA 0.078 4.398 4.320 0.000 0.000 0.221 79 A C 2.229 179.951 177.584 0.231 0.000 1.165 79 A CA 2.711 54.850 52.037 0.170 0.000 0.645 79 A CB -0.546 18.557 19.000 0.173 0.000 0.807 79 A HN 0.947 nan 8.150 nan 0.000 0.453 80 F N 0.991 120.984 119.950 0.072 0.000 2.192 80 F HA -0.179 4.348 4.527 0.000 0.000 0.301 80 F C 2.645 178.465 175.800 0.033 0.000 1.079 80 F CA 0.660 58.697 58.000 0.063 0.000 1.303 80 F CB -1.505 37.530 39.000 0.059 0.000 1.024 80 F HN 0.181 nan 8.300 nan 0.000 0.494 81 S N -0.461 115.296 115.700 0.094 0.000 2.390 81 S HA -0.274 4.196 4.470 0.000 0.000 0.234 81 S C 1.811 176.416 174.600 0.008 0.000 1.063 81 S CA 1.924 60.110 58.200 -0.024 0.000 1.108 81 S CB -0.663 62.410 63.200 -0.210 0.000 0.975 81 S HN 0.509 nan 8.310 nan 0.000 0.442 82 H N 0.177 119.393 119.070 0.243 0.000 2.428 82 H HA 0.020 4.576 4.556 0.000 0.000 0.296 82 H C 2.651 178.154 175.328 0.292 0.000 1.062 82 H CA 1.761 57.921 56.048 0.188 0.000 1.350 82 H CB -0.708 29.162 29.762 0.180 0.000 1.403 82 H HN 0.641 nan 8.280 nan 0.000 0.533 83 T N -2.035 112.776 114.554 0.428 0.000 3.046 83 T HA 0.037 4.387 4.350 0.000 0.000 0.242 83 T C 1.332 176.183 174.700 0.252 0.000 1.018 83 T CA 0.235 62.554 62.100 0.365 0.000 1.131 83 T CB -0.302 68.701 68.868 0.226 0.000 0.904 83 T HN 0.090 nan 8.240 nan 0.000 0.459 84 S N 0.913 116.719 115.700 0.176 0.000 2.701 84 S HA 0.350 4.820 4.470 0.000 0.000 0.317 84 S C 1.152 175.691 174.600 -0.103 0.000 1.149 84 S CA -0.596 57.590 58.200 -0.024 0.000 1.052 84 S CB -0.924 62.235 63.200 -0.068 0.000 1.257 84 S HN 0.445 nan 8.310 nan 0.000 0.532 85 I N 4.225 124.599 120.570 -0.328 0.000 2.264 85 I HA -0.208 3.962 4.170 0.000 0.000 0.248 85 I C 2.657 178.670 176.117 -0.172 0.000 1.111 85 I CA 1.482 62.553 61.300 -0.381 0.000 1.382 85 I CB -0.406 37.326 38.000 -0.447 0.000 1.060 85 I HN 0.733 nan 8.210 nan 0.000 0.418 86 A N 0.642 123.378 122.820 -0.140 0.000 1.940 86 A HA -0.196 4.124 4.320 0.000 0.000 0.219 86 A C 2.305 179.861 177.584 -0.047 0.000 1.176 86 A CA 1.722 53.705 52.037 -0.090 0.000 0.631 86 A CB -0.783 18.158 19.000 -0.098 0.000 0.814 86 A HN 0.440 nan 8.150 nan 0.000 0.446 87 I N -0.809 119.745 120.570 -0.027 0.000 2.333 87 I HA -0.146 4.024 4.170 0.000 0.000 0.246 87 I C 2.923 179.062 176.117 0.036 0.000 1.106 87 I CA 0.727 62.041 61.300 0.025 0.000 1.411 87 I CB -0.300 37.743 38.000 0.071 0.000 1.082 87 I HN 0.330 nan 8.210 nan 0.000 0.420 88 A N 0.745 123.587 122.820 0.035 0.000 1.958 88 A HA -0.295 4.025 4.320 0.000 0.000 0.221 88 A C 1.873 179.474 177.584 0.028 0.000 1.178 88 A CA 2.451 54.520 52.037 0.053 0.000 0.642 88 A CB -0.646 18.391 19.000 0.062 0.000 0.816 88 A HN 0.353 nan 8.150 nan 0.000 0.453 89 D N -0.408 119.991 120.400 -0.001 0.000 2.091 89 D HA 0.068 4.708 4.640 0.000 0.000 0.199 89 D C 2.358 178.664 176.300 0.009 0.000 0.980 89 D CA 1.469 55.468 54.000 -0.002 0.000 0.831 89 D CB -0.628 40.159 40.800 -0.022 0.000 0.987 89 D HN 0.383 nan 8.370 nan 0.000 0.460 90 A N 1.373 124.199 122.820 0.011 0.000 1.881 90 A HA -0.269 4.051 4.320 0.000 0.000 0.219 90 A C 2.361 179.961 177.584 0.027 0.000 1.215 90 A CA 1.861 53.910 52.037 0.020 0.000 0.648 90 A CB -1.136 17.881 19.000 0.028 0.000 0.832 90 A HN 0.273 nan 8.150 nan 0.000 0.455 91 I N -1.278 119.314 120.570 0.036 0.000 2.151 91 I HA -0.342 3.828 4.170 0.000 0.000 0.243 91 I C 2.707 178.844 176.117 0.034 0.000 1.080 91 I CA 2.116 63.440 61.300 0.039 0.000 1.339 91 I CB -0.508 37.521 38.000 0.049 0.000 1.039 91 I HN 0.371 nan 8.210 nan 0.000 0.409 92 M N 0.359 119.979 119.600 0.033 0.000 2.446 92 M HA -0.114 4.366 4.480 0.000 0.000 0.263 92 M C 0.535 176.850 176.300 0.025 0.000 1.066 92 M CA 1.317 56.635 55.300 0.030 0.000 1.087 92 M CB -0.046 32.572 32.600 0.029 0.000 1.406 92 M HN 0.267 nan 8.290 nan 0.000 0.459 93 L N -4.086 117.150 121.223 0.022 0.000 2.960 93 L HA 0.603 4.943 4.340 0.000 0.000 0.274 93 L C 0.797 177.679 176.870 0.020 0.000 1.327 93 L CA -0.320 54.531 54.840 0.019 0.000 0.860 93 L CB -0.560 41.507 42.059 0.013 0.000 1.239 93 L HN -0.121 nan 8.230 nan 0.000 0.551 94 A N 0.351 123.186 122.820 0.024 0.000 1.984 94 A HA 0.540 4.860 4.320 0.000 0.000 0.214 94 A C 2.080 179.681 177.584 0.028 0.000 1.173 94 A CA 0.932 52.985 52.037 0.027 0.000 0.673 94 A CB -0.367 18.651 19.000 0.030 0.000 0.830 94 A HN 1.055 nan 8.150 nan 0.000 0.453 95 G N -0.674 108.142 108.800 0.027 0.000 2.267 95 G HA2 -0.283 3.677 3.960 0.000 0.000 0.257 95 G HA3 -0.283 3.677 3.960 0.000 0.000 0.257 95 G C 0.298 175.218 174.900 0.033 0.000 0.998 95 G CA 0.956 46.073 45.100 0.027 0.000 0.620 95 G HN 1.109 nan 8.290 nan 0.000 0.529 96 K N -0.306 120.116 120.400 0.037 0.000 2.495 96 K HA 0.642 4.962 4.320 0.000 0.000 0.268 96 K C -3.292 173.332 176.600 0.040 0.000 1.008 96 K CA -1.995 54.317 56.287 0.041 0.000 0.882 96 K CB 0.912 33.441 32.500 0.049 0.000 1.443 96 K HN -0.054 nan 8.250 nan 0.000 0.447 97 P HA -0.040 nan 4.420 nan 0.000 0.259 97 P C -0.894 176.426 177.300 0.032 0.000 1.155 97 P CA 0.097 63.219 63.100 0.036 0.000 0.759 97 P CB 0.297 32.019 31.700 0.037 0.000 0.753 98 V N 5.283 125.215 119.914 0.030 0.000 2.656 98 V HA 0.496 4.616 4.120 0.000 0.000 0.307 98 V C 0.207 176.314 176.094 0.022 0.000 1.051 98 V CA -0.523 61.792 62.300 0.026 0.000 0.893 98 V CB 2.081 33.922 31.823 0.030 0.000 0.999 98 V HN 0.292 nan 8.190 nan 0.000 0.426 99 I N 2.679 123.258 120.570 0.015 0.000 2.498 99 I HA 0.456 4.626 4.170 0.000 0.000 0.290 99 I C -0.145 175.960 176.117 -0.019 0.000 1.032 99 I CA -0.346 60.955 61.300 0.002 0.000 1.073 99 I CB 2.078 40.077 38.000 -0.002 0.000 1.251 99 I HN 0.704 nan 8.210 nan 0.000 0.426 100 E N 5.200 125.378 120.200 -0.036 0.000 2.249 100 E HA 0.618 4.968 4.350 0.000 0.000 0.280 100 E C -1.587 174.901 176.600 -0.187 0.000 1.016 100 E CA -0.524 55.809 56.400 -0.112 0.000 0.830 100 E CB 1.649 31.294 29.700 -0.091 0.000 1.081 100 E HN 0.379 nan 8.360 nan 0.000 0.395 101 V N 5.064 124.780 119.914 -0.330 0.000 2.709 101 V HA 0.345 4.465 4.120 0.000 0.000 0.308 101 V C -1.084 174.713 176.094 -0.495 0.000 1.062 101 V CA -0.668 61.406 62.300 -0.377 0.000 0.901 101 V CB 2.021 33.535 31.823 -0.514 0.000 1.003 101 V HN 0.733 nan 8.190 nan 0.000 0.425 102 H N 5.367 124.359 119.070 -0.131 0.000 2.759 102 H HA 0.415 4.971 4.556 0.000 0.000 0.354 102 H C 0.445 175.733 175.328 -0.067 0.000 1.074 102 H CA -0.496 55.510 56.048 -0.070 0.000 1.226 102 H CB 2.347 32.097 29.762 -0.021 0.000 1.648 102 H HN 0.460 nan 8.280 nan 0.000 0.529 103 L N 1.242 122.519 121.223 0.090 0.000 1.989 103 L HA -0.119 4.221 4.340 0.000 0.000 0.211 103 L C 1.384 178.284 176.870 0.049 0.000 1.071 103 L CA 1.458 56.340 54.840 0.072 0.000 0.749 103 L CB -0.423 41.695 42.059 0.099 0.000 0.890 103 L HN 0.563 nan 8.230 nan 0.000 0.431 104 T N -2.302 112.281 114.554 0.048 0.000 2.788 104 T HA 0.119 4.469 4.350 0.000 0.000 0.280 104 T C 0.173 174.842 174.700 -0.051 0.000 0.984 104 T CA -0.760 61.333 62.100 -0.012 0.000 0.972 104 T CB 0.949 69.807 68.868 -0.017 0.000 1.039 104 T HN 0.012 nan 8.240 nan 0.000 0.530 105 N N 0.824 119.467 118.700 -0.095 0.000 2.558 105 N HA 0.140 4.880 4.740 0.000 0.000 0.233 105 N C 1.062 176.497 175.510 -0.125 0.000 1.038 105 N CA -1.085 51.892 53.050 -0.121 0.000 0.934 105 N CB -0.187 38.212 38.487 -0.146 0.000 1.175 105 N HN 0.733 nan 8.380 nan 0.000 0.512 106 I N 0.175 120.655 120.570 -0.151 0.000 2.700 106 I HA -0.131 4.039 4.170 0.000 0.000 0.261 106 I C 1.758 177.785 176.117 -0.150 0.000 1.219 106 I CA 0.628 61.830 61.300 -0.163 0.000 1.463 106 I CB -0.045 37.841 38.000 -0.191 0.000 1.092 106 I HN 0.283 nan 8.210 nan 0.000 0.452 107 Q N 2.076 121.801 119.800 -0.124 0.000 2.096 107 Q HA -0.096 4.244 4.340 0.000 0.000 0.204 107 Q C 2.160 178.089 176.000 -0.118 0.000 0.982 107 Q CA 2.123 57.862 55.803 -0.107 0.000 0.850 107 Q CB -0.329 28.358 28.738 -0.085 0.000 0.901 107 Q HN 0.729 nan 8.270 nan 0.000 0.422 108 A N 0.188 122.935 122.820 -0.121 0.000 2.370 108 A HA 0.156 4.476 4.320 0.000 0.000 0.238 108 A C 0.609 178.113 177.584 -0.134 0.000 1.289 108 A CA -0.095 51.873 52.037 -0.116 0.000 0.885 108 A CB 0.065 19.003 19.000 -0.103 0.000 0.961 108 A HN 0.092 nan 8.150 nan 0.000 0.499 109 R N -0.565 119.831 120.500 -0.174 0.000 3.307 109 R HA 0.451 4.791 4.340 0.000 0.000 0.227 109 R C -0.783 175.334 176.300 -0.304 0.000 1.645 109 R CA -1.037 54.930 56.100 -0.221 0.000 1.015 109 R CB 0.117 30.278 30.300 -0.231 0.000 1.832 109 R HN 0.222 nan 8.270 nan 0.000 0.533 110 E N 1.611 121.529 120.200 -0.470 0.000 2.481 110 E HA -0.118 4.232 4.350 0.000 0.000 0.263 110 E C 0.517 176.757 176.600 -0.599 0.000 0.992 110 E CA 0.207 56.215 56.400 -0.654 0.000 0.938 110 E CB 0.441 29.369 29.700 -1.287 0.000 0.933 110 E HN 0.400 nan 8.360 nan 0.000 0.453 111 E N 2.249 122.231 120.200 -0.363 0.000 2.136 111 E HA -0.276 4.074 4.350 0.000 0.000 0.208 111 E C 1.328 177.815 176.600 -0.188 0.000 1.035 111 E CA 2.025 58.301 56.400 -0.205 0.000 0.838 111 E CB -0.302 29.351 29.700 -0.078 0.000 0.748 111 E HN 0.689 nan 8.360 nan 0.000 0.459 112 F N -0.981 118.894 119.950 -0.125 0.000 2.494 112 F HA 0.069 4.596 4.527 0.000 0.000 0.298 112 F C 1.819 177.432 175.800 -0.310 0.000 1.106 112 F CA 0.774 58.680 58.000 -0.156 0.000 1.452 112 F CB -0.393 38.537 39.000 -0.116 0.000 1.085 112 F HN -0.115 nan 8.300 nan 0.000 0.569 113 R N 0.364 120.549 120.500 -0.524 0.000 2.312 113 R HA 0.127 4.467 4.340 0.000 0.000 0.205 113 R C 1.836 177.931 176.300 -0.342 0.000 0.904 113 R CA -0.001 55.614 56.100 -0.808 0.000 1.052 113 R CB -0.048 29.827 30.300 -0.708 0.000 1.014 113 R HN 0.292 nan 8.270 nan 0.000 0.503 114 K N 1.059 121.335 120.400 -0.207 0.000 2.057 114 K HA -0.139 4.181 4.320 0.000 0.000 0.207 114 K C 0.727 177.306 176.600 -0.036 0.000 1.049 114 K CA 1.188 57.408 56.287 -0.111 0.000 0.931 114 K CB -0.147 32.287 32.500 -0.110 0.000 0.714 114 K HN 0.165 nan 8.250 nan 0.000 0.440 115 N N 0.129 118.820 118.700 -0.015 0.000 2.498 115 N HA 0.043 4.783 4.740 0.000 0.000 0.287 115 N C -1.138 174.402 175.510 0.050 0.000 1.097 115 N CA -0.480 52.541 53.050 -0.048 0.000 0.973 115 N CB 1.545 39.928 38.487 -0.174 0.000 1.153 115 N HN -0.124 nan 8.380 nan 0.000 0.472 116 S N 2.818 118.520 115.700 0.002 0.000 2.519 116 S HA 0.308 4.778 4.470 0.000 0.000 0.309 116 S C -0.222 174.387 174.600 0.016 0.000 1.100 116 S CA -0.603 57.613 58.200 0.027 0.000 1.059 116 S CB 0.607 63.860 63.200 0.088 0.000 1.008 116 S HN 0.654 nan 8.310 nan 0.000 0.478 117 Y N 2.854 123.202 120.300 0.081 0.000 2.269 117 Y HA -0.016 4.534 4.550 0.000 0.000 0.294 117 Y C 3.027 178.962 175.900 0.059 0.000 1.120 117 Y CA 1.692 59.831 58.100 0.065 0.000 1.159 117 Y CB -0.908 37.588 38.460 0.059 0.000 1.024 117 Y HN 0.866 nan 8.280 nan 0.000 0.532 118 T N -2.625 112.082 114.554 0.255 0.000 2.635 118 T HA -0.212 4.138 4.350 0.000 0.000 0.267 118 T C 2.323 177.097 174.700 0.123 0.000 1.040 118 T CA 1.491 63.686 62.100 0.159 0.000 1.156 118 T CB -1.244 67.705 68.868 0.136 0.000 0.863 118 T HN 0.379 nan 8.240 nan 0.000 0.430 119 G N 1.194 110.068 108.800 0.125 0.000 2.422 119 G HA2 0.125 4.085 3.960 0.000 0.000 0.218 119 G HA3 0.125 4.085 3.960 0.000 0.000 0.218 119 G C 1.890 176.841 174.900 0.086 0.000 1.140 119 G CA 0.705 45.867 45.100 0.104 0.000 0.775 119 G HN 0.786 nan 8.290 nan 0.000 0.545 120 A N 0.627 123.502 122.820 0.091 0.000 2.076 120 A HA 0.328 4.648 4.320 0.000 0.000 0.220 120 A C 2.553 180.184 177.584 0.078 0.000 1.160 120 A CA 2.145 54.230 52.037 0.080 0.000 0.653 120 A CB -0.301 18.752 19.000 0.088 0.000 0.801 120 A HN 0.689 nan 8.150 nan 0.000 0.455 121 A N -1.549 121.322 122.820 0.085 0.000 2.035 121 A HA 0.257 4.577 4.320 0.000 0.000 0.208 121 A C 1.119 178.737 177.584 0.056 0.000 1.206 121 A CA 0.456 52.535 52.037 0.070 0.000 0.773 121 A CB -0.633 18.412 19.000 0.074 0.000 0.878 121 A HN 0.467 nan 8.150 nan 0.000 0.469 122 C N 0.169 119.502 119.300 0.055 0.000 2.703 122 C HA 0.387 4.847 4.460 0.000 0.000 0.411 122 C C 2.249 177.263 174.990 0.040 0.000 1.290 122 C CA 0.131 59.175 59.018 0.042 0.000 2.054 122 C CB 0.179 27.940 27.740 0.035 0.000 2.732 122 C HN 0.602 nan 8.230 nan 0.000 0.650 123 G N 1.253 110.074 108.800 0.034 0.000 2.443 123 G HA2 0.369 4.329 3.960 0.000 0.000 0.219 123 G HA3 0.369 4.329 3.960 0.000 0.000 0.219 123 G C 0.610 175.528 174.900 0.029 0.000 1.131 123 G CA 0.921 46.039 45.100 0.031 0.000 0.775 123 G HN 1.061 nan 8.290 nan 0.000 0.547 124 G N -1.534 107.283 108.800 0.027 0.000 2.659 124 G HA2 0.533 4.493 3.960 0.000 0.000 0.296 124 G HA3 0.533 4.493 3.960 0.000 0.000 0.296 124 G C -1.955 172.961 174.900 0.027 0.000 1.369 124 G CA -0.404 44.711 45.100 0.025 0.000 0.937 124 G HN 0.348 nan 8.290 nan 0.000 0.485 125 V N 1.177 121.113 119.914 0.037 0.000 2.808 125 V HA 0.528 4.648 4.120 0.000 0.000 0.308 125 V C -0.775 175.361 176.094 0.070 0.000 1.099 125 V CA -0.567 61.765 62.300 0.053 0.000 0.920 125 V CB 1.851 33.728 31.823 0.091 0.000 1.014 125 V HN 0.703 nan 8.190 nan 0.000 0.425 126 I N 5.711 126.319 120.570 0.062 0.000 2.436 126 I HA 0.720 4.890 4.170 0.000 0.000 0.289 126 I C -0.225 175.992 176.117 0.166 0.000 1.010 126 I CA -0.318 61.052 61.300 0.117 0.000 1.098 126 I CB 1.688 39.705 38.000 0.028 0.000 1.266 126 I HN 0.757 nan 8.210 nan 0.000 0.434 127 M N 3.563 123.289 119.600 0.210 0.000 2.531 127 M HA 0.839 5.319 4.480 0.000 0.000 0.286 127 M C 0.192 176.463 176.300 -0.048 0.000 1.232 127 M CA -0.417 54.966 55.300 0.138 0.000 0.877 127 M CB 2.437 35.100 32.600 0.106 0.000 1.726 127 M HN 0.665 nan 8.290 nan 0.000 0.463 128 G N 0.921 109.655 108.800 -0.110 0.000 2.201 128 G HA2 -0.201 3.759 3.960 0.000 0.000 0.212 128 G HA3 -0.201 3.759 3.960 0.000 0.000 0.212 128 G C -0.097 174.567 174.900 -0.394 0.000 0.994 128 G CA 0.291 45.201 45.100 -0.318 0.000 0.644 128 G HN 0.732 nan 8.290 nan 0.000 0.508 129 F N 1.612 121.547 119.950 -0.025 0.000 2.721 129 F HA 0.452 4.979 4.527 0.000 0.000 0.301 129 F C 1.915 177.704 175.800 -0.017 0.000 1.096 129 F CA 1.162 59.145 58.000 -0.027 0.000 1.308 129 F CB 0.711 39.685 39.000 -0.044 0.000 1.086 129 F HN 0.766 nan 8.300 nan 0.000 0.587 130 G N 1.139 110.009 108.800 0.118 0.000 2.693 130 G HA2 -0.262 3.698 3.960 0.000 0.000 0.226 130 G HA3 -0.262 3.698 3.960 0.000 0.000 0.226 130 G C -1.925 173.054 174.900 0.132 0.000 1.354 130 G CA -0.525 44.635 45.100 0.099 0.000 0.873 130 G HN 0.075 nan 8.290 nan 0.000 0.562 131 P HA -0.099 nan 4.420 nan 0.000 0.216 131 P C 2.319 179.728 177.300 0.182 0.000 1.154 131 P CA 1.728 64.960 63.100 0.219 0.000 0.865 131 P CB -0.050 31.718 31.700 0.114 0.000 0.789 132 L N -0.095 121.184 121.223 0.093 0.000 2.123 132 L HA -0.214 4.126 4.340 0.000 0.000 0.217 132 L C 2.170 179.007 176.870 -0.055 0.000 1.081 132 L CA 2.599 57.450 54.840 0.017 0.000 0.772 132 L CB -1.697 40.380 42.059 0.031 0.000 0.890 132 L HN 0.011 nan 8.230 nan 0.000 0.437 133 G N -1.589 107.208 108.800 -0.006 0.000 2.505 133 G HA2 -0.370 3.590 3.960 0.000 0.000 0.220 133 G HA3 -0.370 3.590 3.960 0.000 0.000 0.220 133 G C 1.385 176.161 174.900 -0.206 0.000 1.145 133 G CA 1.316 46.342 45.100 -0.123 0.000 0.761 133 G HN 0.582 nan 8.290 nan 0.000 0.571 134 Y N 0.941 121.210 120.300 -0.051 0.000 2.181 134 Y HA -0.109 4.441 4.550 0.000 0.000 0.288 134 Y C 2.891 178.705 175.900 -0.143 0.000 1.146 134 Y CA 1.391 59.462 58.100 -0.048 0.000 1.164 134 Y CB -0.143 38.327 38.460 0.018 0.000 0.982 134 Y HN 0.128 nan 8.280 nan 0.000 0.515 135 N N -0.304 118.322 118.700 -0.123 0.000 2.188 135 N HA -0.134 4.606 4.740 0.000 0.000 0.184 135 N C 1.688 176.935 175.510 -0.439 0.000 1.018 135 N CA 1.324 54.072 53.050 -0.503 0.000 0.858 135 N CB -0.380 37.550 38.487 -0.928 0.000 0.989 135 N HN 0.379 nan 8.380 nan 0.000 0.426 136 M N 0.244 119.663 119.600 -0.302 0.000 2.108 136 M HA -0.101 4.379 4.480 0.000 0.000 0.261 136 M C 2.078 178.295 176.300 -0.139 0.000 1.066 136 M CA 1.613 56.771 55.300 -0.236 0.000 1.107 136 M CB -0.255 32.151 32.600 -0.324 0.000 1.356 136 M HN 0.130 nan 8.290 nan 0.000 0.406 137 A N -0.146 122.607 122.820 -0.112 0.000 2.015 137 A HA -0.077 4.243 4.320 0.000 0.000 0.219 137 A C 2.155 179.740 177.584 0.002 0.000 1.163 137 A CA 1.089 53.099 52.037 -0.046 0.000 0.646 137 A CB -0.658 18.325 19.000 -0.030 0.000 0.806 137 A HN 0.479 nan 8.150 nan 0.000 0.448 138 L N -1.043 120.180 121.223 -0.000 0.000 2.102 138 L HA -0.086 4.254 4.340 0.000 0.000 0.202 138 L C 2.730 179.686 176.870 0.144 0.000 1.076 138 L CA 1.721 56.608 54.840 0.078 0.000 0.761 138 L CB -0.347 41.770 42.059 0.097 0.000 0.921 138 L HN 0.672 nan 8.230 nan 0.000 0.444 139 M N -0.403 119.295 119.600 0.164 0.000 2.144 139 M HA -0.219 4.261 4.480 0.000 0.000 0.260 139 M C 2.044 178.400 176.300 0.093 0.000 1.067 139 M CA 2.170 57.595 55.300 0.209 0.000 1.095 139 M CB -0.209 32.509 32.600 0.198 0.000 1.365 139 M HN 0.202 nan 8.290 nan 0.000 0.406 140 A N 0.512 123.358 122.820 0.043 0.000 1.854 140 A HA -0.124 4.196 4.320 0.000 0.000 0.214 140 A C 2.124 179.726 177.584 0.030 0.000 1.192 140 A CA 1.671 53.721 52.037 0.023 0.000 0.611 140 A CB -0.810 18.189 19.000 -0.001 0.000 0.832 140 A HN 0.625 nan 8.150 nan 0.000 0.442 141 M N 0.170 119.791 119.600 0.034 0.000 2.103 141 M HA -0.165 4.315 4.480 0.000 0.000 0.255 141 M C 1.962 178.284 176.300 0.036 0.000 1.074 141 M CA 1.895 57.217 55.300 0.035 0.000 1.090 141 M CB -1.022 31.601 32.600 0.039 0.000 1.325 141 M HN 0.140 nan 8.290 nan 0.000 0.403 142 V N 0.825 120.767 119.914 0.046 0.000 2.252 142 V HA -0.364 3.756 4.120 0.000 0.000 0.249 142 V C 2.185 178.295 176.094 0.026 0.000 1.056 142 V CA 2.433 64.755 62.300 0.036 0.000 1.022 142 V CB -0.825 31.027 31.823 0.047 0.000 0.641 142 V HN 0.586 nan 8.190 nan 0.000 0.445 143 N N -0.478 118.238 118.700 0.027 0.000 2.270 143 N HA -0.048 4.692 4.740 0.000 0.000 0.181 143 N C 1.817 177.336 175.510 0.015 0.000 1.016 143 N CA 1.372 54.432 53.050 0.017 0.000 0.870 143 N CB -0.029 38.466 38.487 0.014 0.000 0.979 143 N HN 0.436 nan 8.380 nan 0.000 0.431 144 I N 1.446 122.028 120.570 0.019 0.000 2.163 144 I HA -0.245 3.925 4.170 0.000 0.000 0.240 144 I C 2.309 178.445 176.117 0.031 0.000 1.081 144 I CA 1.112 62.425 61.300 0.021 0.000 1.353 144 I CB -0.432 37.583 38.000 0.024 0.000 1.054 144 I HN 0.100 nan 8.210 nan 0.000 0.407 145 L N 0.768 122.011 121.223 0.033 0.000 1.988 145 L HA -0.187 4.153 4.340 0.000 0.000 0.207 145 L C 2.975 179.869 176.870 0.041 0.000 1.071 145 L CA 1.405 56.269 54.840 0.040 0.000 0.744 145 L CB -0.809 41.271 42.059 0.034 0.000 0.893 145 L HN 0.231 nan 8.230 nan 0.000 0.433 146 A N -0.121 122.717 122.820 0.030 0.000 1.909 146 A HA -0.367 3.954 4.320 0.000 0.000 0.221 146 A C 2.210 179.818 177.584 0.039 0.000 1.223 146 A CA 2.600 54.654 52.037 0.028 0.000 0.658 146 A CB -0.825 18.185 19.000 0.017 0.000 0.831 146 A HN 0.522 nan 8.150 nan 0.000 0.462 147 E N -1.393 118.828 120.200 0.034 0.000 2.107 147 E HA -0.100 4.250 4.350 0.000 0.000 0.191 147 E C 2.134 178.784 176.600 0.083 0.000 0.982 147 E CA 0.959 57.377 56.400 0.030 0.000 0.809 147 E CB -0.142 29.553 29.700 -0.007 0.000 0.756 147 E HN 0.709 nan 8.360 nan 0.000 0.459 148 M N 0.373 120.033 119.600 0.101 0.000 2.117 148 M HA -0.181 4.299 4.480 0.000 0.000 0.262 148 M C 2.113 178.509 176.300 0.159 0.000 1.065 148 M CA 1.282 56.684 55.300 0.169 0.000 1.114 148 M CB 0.007 32.679 32.600 0.121 0.000 1.361 148 M HN -0.074 nan 8.290 nan 0.000 0.408 149 K N 0.297 120.755 120.400 0.097 0.000 2.002 149 K HA -0.100 4.220 4.320 0.000 0.000 0.209 149 K C 1.997 178.649 176.600 0.086 0.000 1.048 149 K CA 1.705 58.035 56.287 0.071 0.000 0.930 149 K CB -0.741 31.788 32.500 0.048 0.000 0.714 149 K HN 0.322 nan 8.250 nan 0.000 0.438 150 A N 0.534 123.410 122.820 0.095 0.000 2.139 150 A HA -0.164 4.156 4.320 0.000 0.000 0.221 150 A C 1.881 179.582 177.584 0.197 0.000 1.159 150 A CA 1.203 53.304 52.037 0.107 0.000 0.662 150 A CB -0.639 18.407 19.000 0.077 0.000 0.796 150 A HN 0.398 nan 8.150 nan 0.000 0.463 151 F N -0.854 119.099 119.950 0.004 0.000 2.437 151 F HA -0.001 4.526 4.527 0.000 0.000 0.288 151 F C 2.416 178.218 175.800 0.004 0.000 1.085 151 F CA 0.593 58.595 58.000 0.004 0.000 1.430 151 F CB 0.169 39.172 39.000 0.005 0.000 1.120 151 F HN 0.217 nan 8.300 nan 0.000 0.556 152 Q N 0.066 119.853 119.800 -0.021 0.000 2.167 152 Q HA -0.219 4.121 4.340 0.000 0.000 0.202 152 Q C 1.600 177.548 176.000 -0.088 0.000 0.970 152 Q CA 1.445 57.171 55.803 -0.128 0.000 0.855 152 Q CB -0.108 28.599 28.738 -0.051 0.000 0.911 152 Q HN 0.203 nan 8.270 nan 0.000 0.438 153 E N 0.534 120.723 120.200 -0.018 0.000 2.427 153 E HA -0.035 4.315 4.350 0.000 0.000 0.196 153 E C 1.356 177.957 176.600 0.001 0.000 1.028 153 E CA 0.831 57.228 56.400 -0.005 0.000 0.864 153 E CB -0.031 29.680 29.700 0.019 0.000 0.813 153 E HN 0.346 nan 8.360 nan 0.000 0.514 154 A N 0.316 123.143 122.820 0.013 0.000 1.826 154 A HA -0.152 4.168 4.320 0.000 0.000 0.214 154 A C 2.170 179.732 177.584 -0.036 0.000 1.212 154 A CA 1.495 53.563 52.037 0.052 0.000 0.605 154 A CB -0.660 18.507 19.000 0.278 0.000 0.861 154 A HN 0.286 nan 8.150 nan 0.000 0.447 155 Q N -0.193 119.500 119.800 -0.178 0.000 2.119 155 Q HA -0.126 4.214 4.340 0.000 0.000 0.201 155 Q C 1.300 177.237 176.000 -0.106 0.000 0.972 155 Q CA 1.462 57.167 55.803 -0.163 0.000 0.847 155 Q CB -0.168 28.402 28.738 -0.280 0.000 0.903 155 Q HN 0.703 nan 8.270 nan 0.000 0.433 156 K N 0.332 120.667 120.400 -0.109 0.000 3.358 156 K HA -0.020 4.300 4.320 0.000 0.000 0.297 156 K C -0.442 176.133 176.600 -0.041 0.000 1.064 156 K CA 0.530 56.774 56.287 -0.071 0.000 1.144 156 K CB -0.004 32.453 32.500 -0.071 0.000 1.289 156 K HN 0.110 nan 8.250 nan 0.000 0.372 157 N N -0.594 118.086 118.700 -0.033 0.000 2.028 157 N HA 0.073 4.813 4.740 0.000 0.000 0.230 157 N C -0.959 174.542 175.510 -0.014 0.000 1.354 157 N CA -0.413 52.627 53.050 -0.018 0.000 0.855 157 N CB 0.630 39.112 38.487 -0.009 0.000 1.111 157 N HN 0.235 nan 8.380 nan 0.000 0.480 158 N N 0.000 118.689 118.700 -0.018 0.000 1.763 158 N HA 0.000 4.740 4.740 0.000 0.000 0.220 158 N CA 0.000 53.043 53.050 -0.012 0.000 0.885 158 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 158 N HN 0.000 nan 8.380 nan 0.000 0.667