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 3alq_1_V DATA FIRST_RESID 18 DATA SEQUENCE cRLREYYDQT AQMccSKcSP GQHAKVFcTK TSDTVcDScE DSTYTQLWNW DATA SEQUENCE VPEcLScGSR cSSDQVETQA cTREQNRIcT cRPGWYcALS KQEGcRLcAP DATA SEQUENCE LRKcRPGFGV ARPGTETSDV VcKPcAPGTF SNTTSSTDIc RPHQIcNVVA DATA SEQUENCE IPGNASMDAV c 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 c HA 0.000 nan 4.570 nan 0.000 0.325 18 c C 0.000 174.077 174.090 -0.023 0.000 1.270 18 c CA 0.000 56.318 56.329 -0.019 0.000 1.963 18 c CB 0.000 42.508 42.510 -0.004 0.000 2.134 19 R N 0.781 121.264 120.500 -0.029 0.000 2.457 19 R HA 0.543 4.883 4.340 -0.000 0.000 0.284 19 R C -0.400 175.876 176.300 -0.041 0.000 1.024 19 R CA -0.450 55.627 56.100 -0.039 0.000 1.025 19 R CB 0.782 31.053 30.300 -0.049 0.000 1.063 19 R HN 0.698 nan 8.270 nan 0.000 0.493 20 L N 2.577 123.764 121.223 -0.060 0.000 2.483 20 L HA -0.039 4.301 4.340 -0.000 0.000 0.276 20 L C 0.535 177.311 176.870 -0.157 0.000 1.213 20 L CA 0.630 55.417 54.840 -0.087 0.000 0.843 20 L CB 0.216 42.212 42.059 -0.105 0.000 1.107 20 L HN 0.688 nan 8.230 nan 0.000 0.487 21 R N 1.209 121.593 120.500 -0.193 0.000 3.878 21 R HA -0.171 4.168 4.340 -0.000 0.000 0.330 21 R C -0.878 175.398 176.300 -0.039 0.000 1.186 21 R CA 1.020 56.945 56.100 -0.292 0.000 0.885 21 R CB -1.499 28.381 30.300 -0.700 0.000 1.377 21 R HN 0.674 nan 8.270 nan 0.000 0.523 22 E N -0.535 119.682 120.200 0.029 0.000 2.308 22 E HA 0.316 4.666 4.350 -0.000 0.000 0.275 22 E C -1.088 175.557 176.600 0.075 0.000 0.890 22 E CA -0.941 55.492 56.400 0.055 0.000 0.754 22 E CB 1.507 31.189 29.700 -0.029 0.000 1.207 22 E HN 0.164 nan 8.360 nan 0.000 0.426 23 Y N -0.153 120.033 120.300 -0.189 0.000 2.654 23 Y HA 0.581 5.131 4.550 -0.000 0.000 0.327 23 Y C -1.288 174.482 175.900 -0.217 0.000 1.122 23 Y CA -1.414 56.496 58.100 -0.315 0.000 1.227 23 Y CB 0.686 38.528 38.460 -1.030 0.000 1.370 23 Y HN 0.561 nan 8.280 nan 0.000 0.528 24 Y N 2.107 122.185 120.300 -0.371 0.000 2.402 24 Y HA 0.335 4.885 4.550 -0.000 0.000 0.332 24 Y C -0.624 175.073 175.900 -0.339 0.000 0.960 24 Y CA -0.997 56.880 58.100 -0.371 0.000 1.228 24 Y CB 0.393 38.761 38.460 -0.153 0.000 1.120 24 Y HN 0.794 nan 8.280 nan 0.000 0.491 25 D N 4.177 124.019 120.400 -0.930 0.000 2.351 25 D HA 0.051 4.691 4.640 -0.000 0.000 0.251 25 D C 0.480 176.397 176.300 -0.637 0.000 1.137 25 D CA 0.383 54.042 54.000 -0.569 0.000 0.879 25 D CB 1.531 42.047 40.800 -0.473 0.000 1.181 25 D HN 0.801 nan 8.370 nan 0.000 0.448 26 Q N 1.485 121.114 119.800 -0.285 0.000 2.269 26 Q HA -0.031 4.309 4.340 -0.000 0.000 0.201 26 Q C 1.465 177.380 176.000 -0.142 0.000 0.946 26 Q CA 0.831 56.532 55.803 -0.169 0.000 0.877 26 Q CB 0.339 29.080 28.738 0.005 0.000 0.963 26 Q HN 0.513 nan 8.270 nan 0.000 0.472 27 T N 0.246 114.719 114.554 -0.134 0.000 2.995 27 T HA 0.003 4.353 4.350 -0.000 0.000 0.269 27 T C 1.464 176.098 174.700 -0.111 0.000 1.091 27 T CA 1.115 63.158 62.100 -0.095 0.000 1.128 27 T CB 0.101 68.923 68.868 -0.077 0.000 0.891 27 T HN 0.273 nan 8.240 nan 0.000 0.492 28 A N 0.166 122.878 122.820 -0.180 0.000 2.431 28 A HA 0.244 4.564 4.320 -0.000 0.000 0.239 28 A C 0.635 178.091 177.584 -0.213 0.000 1.230 28 A CA -0.180 51.754 52.037 -0.173 0.000 0.928 28 A CB 0.218 19.112 19.000 -0.177 0.000 1.006 28 A HN 0.233 nan 8.150 nan 0.000 0.520 29 Q N -0.654 118.974 119.800 -0.287 0.000 2.435 29 Q HA -0.220 4.120 4.340 -0.000 0.000 0.312 29 Q C -0.184 175.679 176.000 -0.228 0.000 1.333 29 Q CA 1.721 57.385 55.803 -0.232 0.000 0.883 29 Q CB -2.047 26.665 28.738 -0.044 0.000 1.170 29 Q HN 1.018 nan 8.270 nan 0.000 0.443 30 M N -3.974 115.316 119.600 -0.516 0.000 2.853 30 M HA 0.461 4.941 4.480 -0.000 0.000 0.273 30 M C -1.124 174.940 176.300 -0.393 0.000 1.128 30 M CA -0.967 54.178 55.300 -0.258 0.000 0.814 30 M CB 1.252 33.760 32.600 -0.153 0.000 1.667 30 M HN -0.019 nan 8.290 nan 0.000 0.519 31 c N 1.459 119.967 118.600 -0.153 0.000 2.514 31 c HA 0.719 5.289 4.570 -0.000 0.000 0.392 31 c C 0.293 174.197 174.090 -0.310 0.000 1.294 31 c CA -0.340 55.855 56.329 -0.223 0.000 1.957 31 c CB -0.535 41.931 42.510 -0.073 0.000 2.541 31 c HN 0.754 nan 8.230 nan 0.000 0.569 32 c N 2.219 120.510 118.600 -0.516 0.000 2.719 32 c HA 0.741 5.311 4.570 -0.000 0.000 0.327 32 c C 0.588 174.571 174.090 -0.178 0.000 1.238 32 c CA -0.609 55.507 56.329 -0.354 0.000 1.727 32 c CB 1.511 43.775 42.510 -0.411 0.000 2.256 32 c HN 0.984 nan 8.230 nan 0.000 0.489 33 S N 1.337 117.033 115.700 -0.005 0.000 2.548 33 S HA 0.351 4.821 4.470 -0.000 0.000 0.277 33 S C -0.615 174.147 174.600 0.270 0.000 1.315 33 S CA -0.373 57.891 58.200 0.108 0.000 1.050 33 S CB 0.169 63.427 63.200 0.096 0.000 0.918 33 S HN 0.665 nan 8.310 nan 0.000 0.497 34 K N 1.160 121.772 120.400 0.354 0.000 2.098 34 K HA 0.422 4.742 4.320 -0.000 0.000 0.257 34 K C -0.404 176.493 176.600 0.495 0.000 0.999 34 K CA -0.808 55.775 56.287 0.494 0.000 0.924 34 K CB 0.676 33.529 32.500 0.589 0.000 1.028 34 K HN 0.652 nan 8.250 nan 0.000 0.466 35 c N 1.364 120.186 118.600 0.370 0.000 2.459 35 c HA 0.271 4.840 4.570 -0.000 0.000 0.374 35 c C 1.038 175.065 174.090 -0.104 0.000 1.241 35 c CA -0.777 55.645 56.329 0.155 0.000 2.352 35 c CB 0.607 43.131 42.510 0.023 0.000 2.490 35 c HN 0.879 nan 8.230 nan 0.000 0.583 36 S N 1.741 117.114 115.700 -0.546 0.000 2.645 36 S HA 0.415 4.885 4.470 -0.000 0.000 0.266 36 S C -2.944 171.164 174.600 -0.820 0.000 1.258 36 S CA -0.966 56.366 58.200 -1.446 0.000 0.990 36 S CB 0.040 62.576 63.200 -1.107 0.000 0.967 36 S HN 0.562 nan 8.310 nan 0.000 0.556 37 P HA 0.265 nan 4.420 nan 0.000 0.262 37 P C 0.804 177.958 177.300 -0.243 0.000 1.199 37 P CA 1.285 64.153 63.100 -0.387 0.000 0.763 37 P CB 0.117 31.642 31.700 -0.293 0.000 0.790 38 G N 2.122 110.840 108.800 -0.137 0.000 2.154 38 G HA2 -0.117 3.842 3.960 -0.000 0.000 0.186 38 G HA3 -0.117 3.842 3.960 -0.000 0.000 0.186 38 G C -0.351 174.504 174.900 -0.076 0.000 1.000 38 G CA -0.000 45.053 45.100 -0.078 0.000 0.664 38 G HN 0.721 nan 8.290 nan 0.000 0.513 39 Q N -1.036 118.705 119.800 -0.098 0.000 2.527 39 Q HA 0.650 4.990 4.340 -0.000 0.000 0.280 39 Q C -0.562 175.405 176.000 -0.056 0.000 0.977 39 Q CA -0.685 55.069 55.803 -0.083 0.000 0.837 39 Q CB 0.864 29.520 28.738 -0.136 0.000 1.454 39 Q HN 0.900 nan 8.270 nan 0.000 0.387 40 H N -0.415 118.599 119.070 -0.094 0.000 2.915 40 H HA 0.861 5.417 4.556 -0.000 0.000 0.298 40 H C -1.025 174.243 175.328 -0.099 0.000 1.516 40 H CA -0.749 55.241 56.048 -0.097 0.000 1.480 40 H CB 1.497 31.195 29.762 -0.107 0.000 1.847 40 H HN 0.747 nan 8.280 nan 0.000 0.806 41 A N 1.113 123.896 122.820 -0.062 0.000 2.582 41 A HA 0.194 4.514 4.320 -0.000 0.000 0.336 41 A C 1.336 178.735 177.584 -0.308 0.000 1.445 41 A CA -0.595 51.294 52.037 -0.247 0.000 0.997 41 A CB -0.309 18.509 19.000 -0.303 0.000 1.148 41 A HN 0.844 nan 8.150 nan 0.000 0.514 42 K N 1.668 121.854 120.400 -0.357 0.000 1.978 42 K HA -0.060 4.260 4.320 -0.000 0.000 0.214 42 K C -0.000 176.488 176.600 -0.186 0.000 1.049 42 K CA 1.759 57.938 56.287 -0.180 0.000 0.939 42 K CB -0.017 32.373 32.500 -0.184 0.000 0.721 42 K HN 0.429 nan 8.250 nan 0.000 0.441 43 V N 2.027 121.824 119.914 -0.196 0.000 2.443 43 V HA 0.262 4.382 4.120 -0.000 0.000 0.293 43 V C -0.642 175.386 176.094 -0.110 0.000 1.021 43 V CA -0.850 61.376 62.300 -0.123 0.000 0.848 43 V CB 1.095 32.903 31.823 -0.025 0.000 0.998 43 V HN 0.130 nan 8.190 nan 0.000 0.424 44 F N 3.369 123.369 119.950 0.083 0.000 2.545 44 F HA 0.196 4.723 4.527 -0.000 0.000 0.348 44 F C 1.490 177.326 175.800 0.060 0.000 1.163 44 F CA 0.021 58.083 58.000 0.103 0.000 1.331 44 F CB 0.208 39.282 39.000 0.124 0.000 1.138 44 F HN 0.704 nan 8.300 nan 0.000 0.602 45 c N 1.161 119.912 118.600 0.253 0.000 2.665 45 c HA 0.438 5.008 4.570 -0.000 0.000 0.416 45 c C 0.764 174.893 174.090 0.065 0.000 1.305 45 c CA -0.298 56.091 56.329 0.100 0.000 1.903 45 c CB -0.644 41.880 42.510 0.023 0.000 2.704 45 c HN 0.965 nan 8.230 nan 0.000 0.629 46 T N 0.262 114.831 114.554 0.026 0.000 2.898 46 T HA 0.399 4.749 4.350 -0.000 0.000 0.283 46 T C 0.837 175.520 174.700 -0.029 0.000 1.059 46 T CA -0.232 61.870 62.100 0.005 0.000 0.958 46 T CB 0.586 69.461 68.868 0.012 0.000 1.594 46 T HN 0.712 nan 8.240 nan 0.000 0.598 47 K N 0.076 120.459 120.400 -0.029 0.000 2.167 47 K HA 0.081 4.401 4.320 -0.000 0.000 0.203 47 K C 2.278 178.859 176.600 -0.033 0.000 1.052 47 K CA 1.828 58.091 56.287 -0.040 0.000 0.956 47 K CB -0.684 31.796 32.500 -0.033 0.000 0.735 47 K HN 0.819 nan 8.250 nan 0.000 0.451 48 T N -3.095 111.446 114.554 -0.021 0.000 3.046 48 T HA 0.112 4.462 4.350 -0.000 0.000 0.242 48 T C 0.836 175.528 174.700 -0.014 0.000 1.018 48 T CA 0.115 62.205 62.100 -0.016 0.000 1.131 48 T CB -0.331 68.531 68.868 -0.010 0.000 0.904 48 T HN 0.086 nan 8.240 nan 0.000 0.459 49 S N 1.735 117.430 115.700 -0.008 0.000 2.554 49 S HA 0.518 4.988 4.470 -0.000 0.000 0.278 49 S C -0.683 173.915 174.600 -0.003 0.000 1.242 49 S CA -0.854 57.345 58.200 -0.003 0.000 1.051 49 S CB 1.329 64.532 63.200 0.005 0.000 0.986 49 S HN 0.338 nan 8.310 nan 0.000 0.502 50 D N 1.328 121.727 120.400 -0.002 0.000 2.354 50 D HA 0.288 4.928 4.640 -0.000 0.000 0.247 50 D C 0.030 176.345 176.300 0.025 0.000 1.138 50 D CA -0.099 53.902 54.000 0.001 0.000 0.958 50 D CB 0.916 41.717 40.800 0.001 0.000 1.144 50 D HN 0.590 nan 8.370 nan 0.000 0.458 51 T N 0.879 115.463 114.554 0.050 0.000 2.939 51 T HA 0.203 4.553 4.350 -0.000 0.000 0.319 51 T C -0.069 174.651 174.700 0.034 0.000 1.082 51 T CA -0.221 61.928 62.100 0.081 0.000 1.133 51 T CB 0.376 69.344 68.868 0.167 0.000 1.019 51 T HN 0.115 nan 8.240 nan 0.000 0.548 52 V N 2.377 122.285 119.914 -0.010 0.000 2.581 52 V HA 0.469 4.589 4.120 -0.000 0.000 0.303 52 V C 0.045 176.072 176.094 -0.112 0.000 1.041 52 V CA -0.828 61.442 62.300 -0.049 0.000 0.907 52 V CB 1.604 33.395 31.823 -0.054 0.000 0.994 52 V HN 1.081 nan 8.190 nan 0.000 0.442 53 c N 2.979 121.506 118.600 -0.122 0.000 2.498 53 c HA 0.707 5.276 4.570 -0.000 0.000 0.316 53 c C -0.406 173.533 174.090 -0.251 0.000 1.209 53 c CA -0.660 55.543 56.329 -0.210 0.000 1.518 53 c CB 1.263 43.696 42.510 -0.129 0.000 2.147 53 c HN 0.952 nan 8.230 nan 0.000 0.483 54 D N 0.822 120.953 120.400 -0.449 0.000 2.350 54 D HA 0.504 5.144 4.640 -0.000 0.000 0.245 54 D C -0.188 175.954 176.300 -0.263 0.000 1.036 54 D CA 0.027 53.837 54.000 -0.316 0.000 0.848 54 D CB 1.633 42.288 40.800 -0.241 0.000 1.307 54 D HN 0.544 nan 8.370 nan 0.000 0.469 55 S N 0.924 116.565 115.700 -0.099 0.000 2.579 55 S HA 0.167 4.637 4.470 -0.000 0.000 0.275 55 S C 0.011 174.643 174.600 0.053 0.000 1.345 55 S CA -0.625 57.555 58.200 -0.034 0.000 1.031 55 S CB 0.404 63.587 63.200 -0.028 0.000 0.892 55 S HN 0.555 nan 8.310 nan 0.000 0.529 56 c N 2.690 121.325 118.600 0.058 0.000 2.644 56 c HA 0.300 4.869 4.570 -0.000 0.000 0.417 56 c C 1.363 175.474 174.090 0.034 0.000 1.304 56 c CA -0.374 55.995 56.329 0.066 0.000 2.035 56 c CB -0.518 42.014 42.510 0.036 0.000 2.673 56 c HN 0.879 nan 8.230 nan 0.000 0.602 57 E N 0.490 120.703 120.200 0.021 0.000 3.597 57 E HA 0.192 4.542 4.350 -0.000 0.000 0.372 57 E C -0.386 176.218 176.600 0.006 0.000 0.630 57 E CA -0.369 56.037 56.400 0.010 0.000 2.363 57 E CB 0.163 29.866 29.700 0.004 0.000 2.062 57 E HN 0.560 nan 8.360 nan 0.000 0.569 58 D N 0.760 121.160 120.400 0.000 0.000 2.472 58 D HA 0.051 4.691 4.640 -0.000 0.000 0.248 58 D C -0.532 175.771 176.300 0.005 0.000 1.174 58 D CA 0.588 54.589 54.000 0.001 0.000 0.883 58 D CB 0.145 40.943 40.800 -0.004 0.000 1.149 58 D HN 0.390 nan 8.370 nan 0.000 0.488 59 S N 0.479 116.190 115.700 0.017 0.000 3.641 59 S HA -0.186 4.284 4.470 -0.000 0.000 0.346 59 S C 0.372 175.004 174.600 0.054 0.000 1.074 59 S CA 1.076 59.295 58.200 0.032 0.000 1.026 59 S CB -1.477 61.732 63.200 0.017 0.000 0.908 59 S HN 0.640 nan 8.310 nan 0.000 0.479 60 T N 0.450 115.040 114.554 0.060 0.000 2.933 60 T HA 0.692 5.042 4.350 -0.000 0.000 0.305 60 T C -0.936 173.824 174.700 0.099 0.000 1.092 60 T CA -0.555 61.569 62.100 0.040 0.000 1.008 60 T CB 1.267 70.110 68.868 -0.042 0.000 1.102 60 T HN 0.527 nan 8.240 nan 0.000 0.469 61 Y N 0.153 120.429 120.300 -0.041 0.000 2.715 61 Y HA 0.852 5.402 4.550 -0.000 0.000 0.331 61 Y C -1.075 174.796 175.900 -0.048 0.000 1.197 61 Y CA -1.075 57.000 58.100 -0.043 0.000 1.079 61 Y CB 1.398 39.833 38.460 -0.042 0.000 1.298 61 Y HN 0.643 nan 8.280 nan 0.000 0.477 62 T N -0.406 114.222 114.554 0.123 0.000 3.705 62 T HA 0.190 4.540 4.350 -0.000 0.000 0.342 62 T C -0.578 174.181 174.700 0.099 0.000 1.043 62 T CA -0.618 61.492 62.100 0.016 0.000 1.071 62 T CB 1.083 69.904 68.868 -0.077 0.000 1.124 62 T HN 0.953 nan 8.240 nan 0.000 0.467 63 Q N 1.810 121.701 119.800 0.151 0.000 2.319 63 Q HA 0.427 4.767 4.340 -0.000 0.000 0.202 63 Q C -0.164 175.851 176.000 0.025 0.000 0.896 63 Q CA -0.146 55.706 55.803 0.083 0.000 0.942 63 Q CB -0.009 28.791 28.738 0.104 0.000 1.083 63 Q HN 0.558 nan 8.270 nan 0.000 0.510 64 L N -0.592 120.634 121.223 0.006 0.000 2.257 64 L HA 0.536 4.875 4.340 -0.000 0.000 0.257 64 L C -0.926 175.933 176.870 -0.018 0.000 1.033 64 L CA -0.830 54.036 54.840 0.044 0.000 0.835 64 L CB 0.852 42.965 42.059 0.090 0.000 1.398 64 L HN 0.064 nan 8.230 nan 0.000 0.429 65 W N 1.419 122.756 121.300 0.062 0.000 2.238 65 W HA 0.431 5.091 4.660 -0.000 0.000 0.321 65 W C 0.119 176.697 176.519 0.099 0.000 1.293 65 W CA 0.404 57.805 57.345 0.094 0.000 1.204 65 W CB 0.419 29.951 29.460 0.119 0.000 1.167 65 W HN 0.636 nan 8.180 nan 0.000 0.553 66 N N 0.948 119.831 118.700 0.306 0.000 2.927 66 N HA 0.536 5.276 4.740 -0.000 0.000 0.248 66 N C -1.534 174.159 175.510 0.306 0.000 1.443 66 N CA -1.274 51.864 53.050 0.146 0.000 0.870 66 N CB 0.857 39.317 38.487 -0.045 0.000 1.444 66 N HN 0.467 nan 8.380 nan 0.000 0.519 67 W N 0.261 121.534 121.300 -0.046 0.000 1.340 67 W HA 0.579 5.239 4.660 -0.000 0.000 0.301 67 W C -1.080 175.505 176.519 0.110 0.000 0.834 67 W CA -1.093 56.244 57.345 -0.013 0.000 2.473 67 W CB -0.142 29.201 29.460 -0.194 0.000 1.837 67 W HN 0.449 nan 8.180 nan 0.000 0.528 68 V N -0.655 119.232 119.914 -0.044 0.000 2.686 68 V HA 0.385 4.505 4.120 -0.000 0.000 0.295 68 V C -1.330 174.800 176.094 0.061 0.000 1.055 68 V CA -1.751 60.525 62.300 -0.040 0.000 1.050 68 V CB 1.176 32.926 31.823 -0.122 0.000 0.984 68 V HN -0.069 nan 8.190 nan 0.000 0.482 69 P HA -0.063 nan 4.420 nan 0.000 0.216 69 P C 0.363 177.619 177.300 -0.073 0.000 1.153 69 P CA 1.508 64.651 63.100 0.073 0.000 0.858 69 P CB 0.208 31.977 31.700 0.115 0.000 0.789 70 E N -2.608 117.484 120.200 -0.180 0.000 2.446 70 E HA 0.305 4.655 4.350 -0.000 0.000 0.267 70 E C -0.638 175.794 176.600 -0.281 0.000 0.955 70 E CA -0.750 55.394 56.400 -0.426 0.000 0.842 70 E CB 1.127 30.631 29.700 -0.326 0.000 1.504 70 E HN -0.123 nan 8.360 nan 0.000 0.438 71 c N 0.703 119.125 118.600 -0.297 0.000 2.362 71 c HA 0.521 5.091 4.570 -0.000 0.000 0.363 71 c C 0.682 174.604 174.090 -0.279 0.000 1.220 71 c CA -0.755 55.436 56.329 -0.229 0.000 2.379 71 c CB -0.166 42.246 42.510 -0.164 0.000 2.351 71 c HN 0.417 nan 8.230 nan 0.000 0.582 72 L N 1.361 122.324 121.223 -0.435 0.000 2.418 72 L HA 0.296 4.636 4.340 -0.000 0.000 0.265 72 L C 0.455 177.084 176.870 -0.401 0.000 1.143 72 L CA 0.212 54.752 54.840 -0.501 0.000 0.809 72 L CB 0.238 41.814 42.059 -0.806 0.000 1.124 72 L HN 0.662 nan 8.230 nan 0.000 0.456 73 S N 0.233 115.814 115.700 -0.199 0.000 2.499 73 S HA 0.155 4.625 4.470 -0.000 0.000 0.275 73 S C -0.097 174.576 174.600 0.121 0.000 1.257 73 S CA -0.700 57.473 58.200 -0.045 0.000 1.050 73 S CB 0.607 63.789 63.200 -0.030 0.000 0.937 73 S HN 0.524 nan 8.310 nan 0.000 0.490 74 c N 3.833 122.553 118.600 0.200 0.000 2.653 74 c HA 0.423 4.993 4.570 -0.000 0.000 0.421 74 c C 1.699 175.849 174.090 0.100 0.000 1.334 74 c CA -0.620 55.844 56.329 0.225 0.000 1.885 74 c CB -0.858 41.734 42.510 0.137 0.000 2.645 74 c HN 0.988 nan 8.230 nan 0.000 0.601 75 G N 3.390 112.233 108.800 0.071 0.000 2.690 75 G HA2 0.359 4.318 3.960 -0.000 0.000 0.239 75 G HA3 0.359 4.318 3.960 -0.000 0.000 0.239 75 G C 0.344 175.249 174.900 0.009 0.000 1.233 75 G CA -0.033 45.084 45.100 0.029 0.000 0.847 75 G HN 1.040 nan 8.290 nan 0.000 0.588 76 S N 0.305 116.005 115.700 -0.001 0.000 2.587 76 S HA 0.225 4.695 4.470 -0.000 0.000 0.260 76 S C 0.615 175.204 174.600 -0.018 0.000 1.353 76 S CA -0.467 57.728 58.200 -0.009 0.000 0.995 76 S CB 0.648 63.841 63.200 -0.011 0.000 0.912 76 S HN 0.688 nan 8.310 nan 0.000 0.568 77 R N -0.497 119.990 120.500 -0.022 0.000 2.734 77 R HA 0.173 4.513 4.340 -0.000 0.000 0.266 77 R C -0.057 176.221 176.300 -0.036 0.000 1.044 77 R CA -0.422 55.661 56.100 -0.029 0.000 1.128 77 R CB -0.202 30.081 30.300 -0.029 0.000 1.010 77 R HN 0.624 nan 8.270 nan 0.000 0.461 78 c N 1.834 120.407 118.600 -0.045 0.000 2.563 78 c HA -0.009 4.561 4.570 -0.000 0.000 0.411 78 c C 1.652 175.706 174.090 -0.059 0.000 1.386 78 c CA -0.025 56.271 56.329 -0.055 0.000 1.703 78 c CB 0.112 42.582 42.510 -0.067 0.000 2.596 78 c HN 0.750 nan 8.230 nan 0.000 0.605 79 S N 1.903 117.566 115.700 -0.062 0.000 2.633 79 S HA 0.322 4.792 4.470 -0.000 0.000 0.257 79 S C 0.617 175.165 174.600 -0.087 0.000 1.265 79 S CA -0.104 58.059 58.200 -0.062 0.000 0.980 79 S CB 0.398 63.566 63.200 -0.054 0.000 1.017 79 S HN 1.048 nan 8.310 nan 0.000 0.577 80 S N 0.760 116.409 115.700 -0.084 0.000 2.576 80 S HA 0.144 4.614 4.470 -0.000 0.000 0.272 80 S C -0.133 174.352 174.600 -0.192 0.000 1.352 80 S CA 0.090 58.223 58.200 -0.111 0.000 1.021 80 S CB -0.031 63.123 63.200 -0.077 0.000 0.887 80 S HN 0.747 nan 8.310 nan 0.000 0.542 81 D N 0.342 120.582 120.400 -0.267 0.000 2.911 81 D HA -0.140 4.500 4.640 -0.000 0.000 0.227 81 D C -0.255 175.774 176.300 -0.452 0.000 1.164 81 D CA 1.274 54.974 54.000 -0.500 0.000 0.782 81 D CB -1.030 39.267 40.800 -0.839 0.000 1.094 81 D HN 0.760 nan 8.370 nan 0.000 0.425 82 Q N -0.885 118.752 119.800 -0.271 0.000 2.413 82 Q HA 0.656 4.996 4.340 -0.000 0.000 0.276 82 Q C -0.521 175.387 176.000 -0.153 0.000 1.099 82 Q CA -0.928 54.753 55.803 -0.203 0.000 0.814 82 Q CB 3.000 31.651 28.738 -0.145 0.000 1.379 82 Q HN -0.046 nan 8.270 nan 0.000 0.436 83 V N 0.619 120.458 119.914 -0.124 0.000 2.604 83 V HA 0.264 4.383 4.120 -0.000 0.000 0.305 83 V C -0.412 175.638 176.094 -0.073 0.000 1.043 83 V CA -0.830 61.414 62.300 -0.093 0.000 0.888 83 V CB 1.680 33.451 31.823 -0.086 0.000 0.995 83 V HN 0.775 nan 8.190 nan 0.000 0.429 84 E N 2.507 122.669 120.200 -0.063 0.000 1.865 84 E HA 0.083 4.433 4.350 -0.000 0.000 0.269 84 E C 0.968 177.538 176.600 -0.050 0.000 1.177 84 E CA 0.042 56.408 56.400 -0.056 0.000 0.932 84 E CB 0.645 30.313 29.700 -0.053 0.000 1.066 84 E HN 0.924 nan 8.360 nan 0.000 0.405 85 T N 1.171 115.695 114.554 -0.049 0.000 3.215 85 T HA -0.027 4.323 4.350 -0.000 0.000 0.254 85 T C 0.425 175.099 174.700 -0.043 0.000 1.149 85 T CA -0.036 62.039 62.100 -0.042 0.000 1.042 85 T CB 0.030 68.876 68.868 -0.036 0.000 0.966 85 T HN 0.464 nan 8.240 nan 0.000 0.534 86 Q N -0.491 119.278 119.800 -0.051 0.000 2.541 86 Q HA 0.560 4.900 4.340 -0.000 0.000 0.259 86 Q C -2.029 173.931 176.000 -0.066 0.000 0.974 86 Q CA -0.765 55.004 55.803 -0.058 0.000 0.955 86 Q CB 1.446 30.144 28.738 -0.066 0.000 1.517 86 Q HN 0.321 nan 8.270 nan 0.000 0.412 87 A N 1.546 124.327 122.820 -0.064 0.000 2.295 87 A HA 0.543 4.863 4.320 -0.000 0.000 0.318 87 A C -0.273 177.260 177.584 -0.084 0.000 1.134 87 A CA -0.403 51.596 52.037 -0.064 0.000 0.827 87 A CB 1.051 20.023 19.000 -0.047 0.000 1.136 87 A HN 0.893 nan 8.150 nan 0.000 0.493 88 c N 3.514 122.068 118.600 -0.077 0.000 2.610 88 c HA 0.507 5.077 4.570 -0.000 0.000 0.382 88 c C 1.173 175.230 174.090 -0.054 0.000 1.287 88 c CA 0.342 56.620 56.329 -0.086 0.000 1.640 88 c CB -2.253 40.230 42.510 -0.044 0.000 2.335 88 c HN 0.970 nan 8.230 nan 0.000 0.577 89 T N 3.360 117.873 114.554 -0.070 0.000 2.893 89 T HA 0.384 4.734 4.350 -0.000 0.000 0.279 89 T C 1.083 175.791 174.700 0.013 0.000 0.991 89 T CA -0.635 61.447 62.100 -0.031 0.000 0.950 89 T CB 0.630 69.472 68.868 -0.042 0.000 1.223 89 T HN 0.699 nan 8.240 nan 0.000 0.585 90 R N -0.055 120.458 120.500 0.020 0.000 2.339 90 R HA 0.086 4.426 4.340 -0.000 0.000 0.199 90 R C 1.134 177.474 176.300 0.066 0.000 1.018 90 R CA 0.848 56.976 56.100 0.047 0.000 1.036 90 R CB 0.006 30.314 30.300 0.014 0.000 0.899 90 R HN 0.726 nan 8.270 nan 0.000 0.473 91 E N -0.396 119.828 120.200 0.040 0.000 2.641 91 E HA 0.029 4.379 4.350 -0.000 0.000 0.224 91 E C -0.424 176.181 176.600 0.007 0.000 0.951 91 E CA -0.066 56.352 56.400 0.030 0.000 1.102 91 E CB 0.891 30.578 29.700 -0.021 0.000 1.091 91 E HN 0.259 nan 8.360 nan 0.000 0.507 92 Q N 0.272 120.004 119.800 -0.114 0.000 2.527 92 Q HA 0.337 4.677 4.340 -0.000 0.000 0.280 92 Q C -1.447 174.095 176.000 -0.764 0.000 0.977 92 Q CA -1.018 54.559 55.803 -0.377 0.000 0.837 92 Q CB 0.983 29.598 28.738 -0.206 0.000 1.454 92 Q HN -0.147 nan 8.270 nan 0.000 0.387 93 N N 0.913 118.997 118.700 -1.026 0.000 2.515 93 N HA 0.239 4.979 4.740 -0.000 0.000 0.279 93 N C -0.909 174.390 175.510 -0.352 0.000 1.164 93 N CA -0.514 52.022 53.050 -0.856 0.000 0.982 93 N CB 1.336 39.395 38.487 -0.713 0.000 1.170 93 N HN 0.625 nan 8.380 nan 0.000 0.474 94 R N 2.312 122.682 120.500 -0.216 0.000 2.623 94 R HA 0.205 4.545 4.340 -0.000 0.000 0.271 94 R C -0.377 175.861 176.300 -0.103 0.000 1.043 94 R CA 0.190 56.215 56.100 -0.126 0.000 1.083 94 R CB 0.170 30.423 30.300 -0.079 0.000 0.974 94 R HN 0.577 nan 8.270 nan 0.000 0.436 95 I N 3.282 123.801 120.570 -0.085 0.000 2.646 95 I HA 0.343 4.513 4.170 -0.000 0.000 0.299 95 I C -0.512 175.570 176.117 -0.058 0.000 1.036 95 I CA -0.998 60.262 61.300 -0.067 0.000 1.074 95 I CB 2.183 40.145 38.000 -0.063 0.000 1.258 95 I HN 0.614 nan 8.210 nan 0.000 0.430 96 c N 2.628 121.196 118.600 -0.053 0.000 2.707 96 c HA 0.845 5.415 4.570 -0.000 0.000 0.313 96 c C 0.071 174.130 174.090 -0.053 0.000 1.209 96 c CA -0.361 55.934 56.329 -0.057 0.000 1.635 96 c CB 1.955 44.429 42.510 -0.060 0.000 2.206 96 c HN 0.787 nan 8.230 nan 0.000 0.485 97 T N 0.316 114.833 114.554 -0.061 0.000 2.883 97 T HA 0.410 4.760 4.350 -0.000 0.000 0.301 97 T C -0.562 174.093 174.700 -0.076 0.000 1.158 97 T CA -0.358 61.711 62.100 -0.052 0.000 1.007 97 T CB 0.947 69.794 68.868 -0.035 0.000 1.186 97 T HN 0.781 nan 8.240 nan 0.000 0.499 98 c N 2.963 121.530 118.600 -0.055 0.000 2.652 98 c HA 0.425 4.995 4.570 -0.000 0.000 0.412 98 c C 1.278 175.324 174.090 -0.074 0.000 1.294 98 c CA -0.914 55.368 56.329 -0.078 0.000 2.127 98 c CB -0.664 41.865 42.510 0.032 0.000 2.691 98 c HN 0.880 nan 8.230 nan 0.000 0.615 99 R N 1.851 122.240 120.500 -0.184 0.000 2.582 99 R HA 0.357 4.697 4.340 -0.000 0.000 0.271 99 R C -2.847 173.490 176.300 0.062 0.000 1.078 99 R CA -1.128 54.901 56.100 -0.118 0.000 1.127 99 R CB -0.598 29.556 30.300 -0.244 0.000 1.038 99 R HN 0.368 nan 8.270 nan 0.000 0.500 100 P HA -0.015 nan 4.420 nan 0.000 0.262 100 P C 0.545 177.999 177.300 0.257 0.000 1.182 100 P CA 1.324 64.510 63.100 0.142 0.000 0.761 100 P CB 0.605 32.357 31.700 0.086 0.000 0.795 101 G N 0.342 109.291 108.800 0.248 0.000 2.195 101 G HA2 -0.171 3.788 3.960 -0.000 0.000 0.224 101 G HA3 -0.171 3.788 3.960 -0.000 0.000 0.224 101 G C -0.658 174.371 174.900 0.214 0.000 0.990 101 G CA -0.702 44.532 45.100 0.224 0.000 0.639 101 G HN 0.375 nan 8.290 nan 0.000 0.514 102 W N 0.319 121.661 121.300 0.071 0.000 2.799 102 W HA 0.786 5.446 4.660 -0.000 0.000 0.349 102 W C 0.061 176.669 176.519 0.148 0.000 1.100 102 W CA -1.446 55.959 57.345 0.099 0.000 1.174 102 W CB 0.683 30.151 29.460 0.014 0.000 1.427 102 W HN 0.343 nan 8.180 nan 0.000 0.547 103 Y N -0.536 119.887 120.300 0.205 0.000 2.562 103 Y HA 0.652 5.201 4.550 -0.000 0.000 0.343 103 Y C -0.501 175.473 175.900 0.123 0.000 1.025 103 Y CA -2.790 55.382 58.100 0.119 0.000 1.082 103 Y CB 0.602 39.095 38.460 0.054 0.000 1.264 103 Y HN 0.461 nan 8.280 nan 0.000 0.478 104 c N 3.452 122.031 118.600 -0.035 0.000 2.416 104 c HA 0.658 5.228 4.570 -0.000 0.000 0.355 104 c C 1.390 175.380 174.090 -0.168 0.000 1.211 104 c CA 0.272 56.525 56.329 -0.126 0.000 1.699 104 c CB -1.504 41.000 42.510 -0.011 0.000 2.310 104 c HN 0.967 nan 8.230 nan 0.000 0.539 105 A N 5.660 128.280 122.820 -0.333 0.000 2.251 105 A HA 0.350 4.670 4.320 -0.000 0.000 0.209 105 A C 0.450 178.013 177.584 -0.035 0.000 1.187 105 A CA 0.406 52.344 52.037 -0.165 0.000 0.823 105 A CB -0.038 18.827 19.000 -0.225 0.000 0.846 105 A HN 0.872 nan 8.150 nan 0.000 0.486 106 L N 0.246 121.446 121.223 -0.038 0.000 2.969 106 L HA 0.175 4.515 4.340 -0.000 0.000 0.250 106 L C -1.134 175.729 176.870 -0.012 0.000 0.953 106 L CA -0.328 54.505 54.840 -0.012 0.000 1.066 106 L CB 1.526 43.576 42.059 -0.014 0.000 1.497 106 L HN 0.090 nan 8.230 nan 0.000 0.512 107 S N 3.118 118.819 115.700 0.002 0.000 2.564 107 S HA 0.243 4.713 4.470 -0.000 0.000 0.278 107 S C 0.021 174.619 174.600 -0.002 0.000 1.333 107 S CA -0.141 58.059 58.200 0.001 0.000 1.048 107 S CB 1.611 64.817 63.200 0.010 0.000 0.900 107 S HN 0.515 nan 8.310 nan 0.000 0.505 108 K N 0.924 121.320 120.400 -0.006 0.000 2.179 108 K HA 0.199 4.519 4.320 -0.000 0.000 0.238 108 K C 1.264 177.864 176.600 -0.001 0.000 1.033 108 K CA -0.579 55.705 56.287 -0.005 0.000 0.926 108 K CB 0.244 32.738 32.500 -0.011 0.000 1.151 108 K HN 0.509 nan 8.250 nan 0.000 0.492 109 Q N 0.395 120.196 119.800 0.002 0.000 2.325 109 Q HA -0.199 4.141 4.340 -0.000 0.000 0.211 109 Q C -0.295 175.707 176.000 0.002 0.000 0.988 109 Q CA 1.532 57.339 55.803 0.006 0.000 0.887 109 Q CB 0.085 28.830 28.738 0.012 0.000 0.915 109 Q HN 0.489 nan 8.270 nan 0.000 0.440 110 E N -1.864 118.333 120.200 -0.005 0.000 2.415 110 E HA 0.386 4.736 4.350 -0.000 0.000 0.302 110 E C -0.530 176.058 176.600 -0.019 0.000 0.907 110 E CA 0.266 56.659 56.400 -0.012 0.000 0.798 110 E CB 0.951 30.640 29.700 -0.018 0.000 1.315 110 E HN 0.200 nan 8.360 nan 0.000 0.396 111 G N 1.998 110.788 108.800 -0.016 0.000 2.508 111 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.220 111 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.220 111 G C -0.877 174.012 174.900 -0.018 0.000 1.287 111 G CA -0.352 44.736 45.100 -0.021 0.000 0.916 111 G HN 0.855 nan 8.290 nan 0.000 0.574 112 c N 0.023 118.607 118.600 -0.027 0.000 2.561 112 c HA 0.897 5.467 4.570 -0.000 0.000 0.319 112 c C 1.635 175.704 174.090 -0.035 0.000 1.198 112 c CA 0.298 56.609 56.329 -0.029 0.000 1.665 112 c CB 1.497 43.986 42.510 -0.035 0.000 2.258 112 c HN 0.967 nan 8.230 nan 0.000 0.493 113 R N 1.676 122.157 120.500 -0.033 0.000 2.191 113 R HA 0.358 4.698 4.340 -0.000 0.000 0.196 113 R C -0.625 175.652 176.300 -0.038 0.000 0.991 113 R CA 0.331 56.412 56.100 -0.032 0.000 1.075 113 R CB 0.259 30.547 30.300 -0.021 0.000 1.040 113 R HN 0.585 nan 8.270 nan 0.000 0.526 114 L N 0.824 122.021 121.223 -0.045 0.000 2.436 114 L HA 0.429 4.769 4.340 -0.000 0.000 0.268 114 L C -1.766 175.059 176.870 -0.075 0.000 0.974 114 L CA -0.574 54.237 54.840 -0.049 0.000 0.826 114 L CB 1.908 43.944 42.059 -0.038 0.000 1.291 114 L HN 0.038 nan 8.230 nan 0.000 0.406 115 c N 4.219 122.791 118.600 -0.046 0.000 2.351 115 c HA 0.941 5.511 4.570 -0.000 0.000 0.326 115 c C 0.413 174.593 174.090 0.150 0.000 1.272 115 c CA -0.514 55.811 56.329 -0.006 0.000 1.650 115 c CB 0.446 42.950 42.510 -0.009 0.000 2.257 115 c HN 0.978 nan 8.230 nan 0.000 0.505 116 A N 4.938 127.715 122.820 -0.071 0.000 2.350 116 A HA 0.882 5.202 4.320 -0.000 0.000 0.324 116 A C -2.896 174.624 177.584 -0.107 0.000 1.118 116 A CA -1.459 50.537 52.037 -0.068 0.000 0.783 116 A CB 0.779 19.636 19.000 -0.239 0.000 1.236 116 A HN 0.616 nan 8.150 nan 0.000 0.457 117 P HA 0.218 nan 4.420 nan 0.000 0.268 117 P C -0.533 176.624 177.300 -0.239 0.000 1.205 117 P CA -0.003 62.513 63.100 -0.974 0.000 0.771 117 P CB 0.366 31.453 31.700 -1.021 0.000 0.858 118 L N 2.694 123.791 121.223 -0.210 0.000 2.453 118 L HA 0.125 4.465 4.340 -0.000 0.000 0.272 118 L C 1.577 178.357 176.870 -0.149 0.000 1.182 118 L CA -0.038 54.743 54.840 -0.098 0.000 0.858 118 L CB 0.055 42.066 42.059 -0.079 0.000 1.120 118 L HN 0.427 nan 8.230 nan 0.000 0.474 119 R N 3.221 123.628 120.500 -0.155 0.000 2.861 119 R HA 0.106 4.446 4.340 -0.000 0.000 0.268 119 R C -0.649 175.581 176.300 -0.117 0.000 1.027 119 R CA 0.006 56.025 56.100 -0.136 0.000 1.163 119 R CB 0.523 30.734 30.300 -0.148 0.000 1.060 119 R HN 0.460 nan 8.270 nan 0.000 0.483 120 K N 1.918 122.257 120.400 -0.102 0.000 2.316 120 K HA 0.283 4.603 4.320 -0.000 0.000 0.251 120 K C -1.065 175.492 176.600 -0.070 0.000 0.934 120 K CA -0.620 55.621 56.287 -0.077 0.000 0.802 120 K CB 2.127 34.587 32.500 -0.066 0.000 1.171 120 K HN 0.599 nan 8.250 nan 0.000 0.426 121 c N 3.096 121.671 118.600 -0.042 0.000 2.373 121 c HA 0.331 4.901 4.570 -0.000 0.000 0.354 121 c C 1.001 175.111 174.090 0.033 0.000 1.249 121 c CA -0.734 55.589 56.329 -0.010 0.000 1.784 121 c CB -0.587 41.939 42.510 0.027 0.000 2.408 121 c HN 0.619 nan 8.230 nan 0.000 0.542 122 R N 2.987 123.514 120.500 0.044 0.000 2.774 122 R HA 0.195 4.535 4.340 -0.000 0.000 0.269 122 R C -2.426 173.991 176.300 0.195 0.000 1.068 122 R CA -0.834 55.327 56.100 0.102 0.000 1.180 122 R CB 0.009 30.362 30.300 0.087 0.000 1.077 122 R HN 0.417 nan 8.270 nan 0.000 0.513 123 P HA 0.025 nan 4.420 nan 0.000 0.266 123 P C 0.243 177.632 177.300 0.149 0.000 1.215 123 P CA 0.820 63.997 63.100 0.128 0.000 0.763 123 P CB 0.707 32.467 31.700 0.100 0.000 0.806 124 G N 1.809 110.647 108.800 0.064 0.000 2.284 124 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.201 124 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.201 124 G C -0.282 174.316 174.900 -0.503 0.000 0.998 124 G CA -0.555 44.442 45.100 -0.171 0.000 0.651 124 G HN 0.412 nan 8.290 nan 0.000 0.489 125 F N 0.352 120.297 119.950 -0.008 0.000 2.599 125 F HA 0.730 5.257 4.527 -0.000 0.000 0.311 125 F C 0.598 176.371 175.800 -0.044 0.000 1.076 125 F CA -0.341 57.644 58.000 -0.024 0.000 0.937 125 F CB 2.271 41.257 39.000 -0.024 0.000 1.282 125 F HN 0.307 nan 8.300 nan 0.000 0.460 126 G N 0.245 109.118 108.800 0.120 0.000 2.574 126 G HA2 0.550 4.510 3.960 -0.000 0.000 0.299 126 G HA3 0.550 4.510 3.960 -0.000 0.000 0.299 126 G C -1.589 173.324 174.900 0.021 0.000 1.298 126 G CA -0.929 44.188 45.100 0.029 0.000 0.952 126 G HN 0.469 nan 8.290 nan 0.000 0.477 127 V N 1.614 121.521 119.914 -0.011 0.000 2.458 127 V HA 0.279 4.399 4.120 -0.000 0.000 0.287 127 V C 1.351 177.431 176.094 -0.022 0.000 1.009 127 V CA 0.910 63.196 62.300 -0.022 0.000 1.091 127 V CB 0.313 32.115 31.823 -0.034 0.000 0.960 127 V HN 1.002 nan 8.190 nan 0.000 0.476 128 A N 6.483 129.293 122.820 -0.018 0.000 1.881 128 A HA 0.224 4.544 4.320 -0.000 0.000 0.210 128 A C 1.160 178.728 177.584 -0.026 0.000 1.239 128 A CA 0.495 52.522 52.037 -0.018 0.000 0.629 128 A CB 0.178 19.173 19.000 -0.008 0.000 0.906 128 A HN 0.588 nan 8.150 nan 0.000 0.460 129 R N 0.295 120.774 120.500 -0.034 0.000 2.343 129 R HA 0.456 4.796 4.340 -0.000 0.000 0.320 129 R C -2.979 173.290 176.300 -0.051 0.000 0.956 129 R CA -2.360 53.716 56.100 -0.039 0.000 0.836 129 R CB 0.892 31.167 30.300 -0.041 0.000 1.151 129 R HN 0.224 nan 8.270 nan 0.000 0.450 130 P HA 0.078 nan 4.420 nan 0.000 0.275 130 P C 0.569 177.834 177.300 -0.058 0.000 1.270 130 P CA -0.300 62.773 63.100 -0.045 0.000 0.791 130 P CB 0.473 32.157 31.700 -0.028 0.000 1.089 131 G N -0.711 108.057 108.800 -0.054 0.000 2.647 131 G HA2 0.432 4.392 3.960 -0.000 0.000 0.271 131 G HA3 0.432 4.392 3.960 -0.000 0.000 0.271 131 G C -0.699 174.191 174.900 -0.018 0.000 1.300 131 G CA 0.268 45.335 45.100 -0.056 0.000 0.997 131 G HN 0.529 nan 8.290 nan 0.000 0.533 132 T N -1.275 113.292 114.554 0.021 0.000 2.907 132 T HA 0.170 4.520 4.350 -0.000 0.000 0.344 132 T C 0.632 175.400 174.700 0.113 0.000 1.675 132 T CA -0.646 61.484 62.100 0.050 0.000 1.076 132 T CB 1.795 70.678 68.868 0.027 0.000 1.483 132 T HN 0.450 nan 8.240 nan 0.000 0.487 133 E N 1.037 121.294 120.200 0.094 0.000 2.187 133 E HA -0.166 4.184 4.350 -0.000 0.000 0.199 133 E C 1.821 178.504 176.600 0.138 0.000 1.004 133 E CA 2.329 58.791 56.400 0.103 0.000 0.813 133 E CB 0.002 29.740 29.700 0.063 0.000 0.736 133 E HN 0.820 nan 8.360 nan 0.000 0.468 134 T N -3.668 110.972 114.554 0.143 0.000 3.016 134 T HA 0.120 4.470 4.350 -0.000 0.000 0.271 134 T C 0.531 175.368 174.700 0.229 0.000 0.968 134 T CA 0.017 62.219 62.100 0.169 0.000 0.891 134 T CB 0.302 69.227 68.868 0.094 0.000 1.149 134 T HN 0.042 nan 8.240 nan 0.000 0.524 135 S N 1.037 116.826 115.700 0.148 0.000 2.532 135 S HA 0.614 5.084 4.470 -0.000 0.000 0.299 135 S C -1.113 173.323 174.600 -0.274 0.000 1.105 135 S CA -0.710 57.493 58.200 0.004 0.000 1.018 135 S CB 2.028 65.216 63.200 -0.020 0.000 1.021 135 S HN 0.161 nan 8.310 nan 0.000 0.483 136 D N 1.604 121.594 120.400 -0.682 0.000 2.357 136 D HA 0.265 4.905 4.640 -0.000 0.000 0.242 136 D C 0.071 176.106 176.300 -0.441 0.000 1.153 136 D CA -0.355 53.024 54.000 -1.035 0.000 0.918 136 D CB 1.060 41.142 40.800 -1.197 0.000 1.181 136 D HN 0.415 nan 8.370 nan 0.000 0.435 137 V N 1.948 121.651 119.914 -0.350 0.000 2.763 137 V HA 0.104 4.224 4.120 -0.000 0.000 0.306 137 V C 0.205 176.202 176.094 -0.162 0.000 1.059 137 V CA -0.197 61.986 62.300 -0.196 0.000 1.138 137 V CB 1.237 32.970 31.823 -0.151 0.000 0.940 137 V HN 0.319 nan 8.190 nan 0.000 0.489 138 V N 4.263 124.111 119.914 -0.110 0.000 2.378 138 V HA 0.302 4.422 4.120 -0.000 0.000 0.288 138 V C 0.057 176.118 176.094 -0.055 0.000 1.016 138 V CA -0.523 61.727 62.300 -0.083 0.000 0.840 138 V CB 1.374 33.158 31.823 -0.064 0.000 0.994 138 V HN 1.026 nan 8.190 nan 0.000 0.431 139 c N 4.665 123.232 118.600 -0.056 0.000 2.398 139 c HA 0.693 5.263 4.570 -0.000 0.000 0.364 139 c C 0.243 174.368 174.090 0.058 0.000 1.219 139 c CA -0.649 55.673 56.329 -0.011 0.000 2.312 139 c CB 0.828 43.298 42.510 -0.066 0.000 2.428 139 c HN 0.935 nan 8.230 nan 0.000 0.564 140 K N 2.203 122.700 120.400 0.162 0.000 2.553 140 K HA 0.366 4.686 4.320 -0.000 0.000 0.250 140 K C -3.037 173.711 176.600 0.247 0.000 0.953 140 K CA -1.143 55.261 56.287 0.194 0.000 0.800 140 K CB 1.841 34.385 32.500 0.074 0.000 1.243 140 K HN 0.242 nan 8.250 nan 0.000 0.435 141 P HA -0.030 nan 4.420 nan 0.000 0.262 141 P C -0.501 176.690 177.300 -0.182 0.000 1.182 141 P CA -0.238 62.709 63.100 -0.255 0.000 0.761 141 P CB 0.310 31.892 31.700 -0.198 0.000 0.795 142 c N 3.928 122.376 118.600 -0.253 0.000 2.638 142 c HA 0.334 4.904 4.570 -0.000 0.000 0.410 142 c C 1.392 175.416 174.090 -0.109 0.000 1.404 142 c CA -0.095 56.147 56.329 -0.146 0.000 1.651 142 c CB -1.258 41.174 42.510 -0.131 0.000 2.495 142 c HN 0.599 nan 8.230 nan 0.000 0.606 143 A N 6.636 129.411 122.820 -0.075 0.000 2.386 143 A HA 0.468 4.788 4.320 -0.000 0.000 0.246 143 A C -2.224 175.346 177.584 -0.024 0.000 1.089 143 A CA -0.844 51.165 52.037 -0.046 0.000 0.790 143 A CB -0.329 18.651 19.000 -0.035 0.000 1.042 143 A HN 0.692 nan 8.150 nan 0.000 0.497 144 P HA 0.287 nan 4.420 nan 0.000 0.262 144 P C 0.882 178.222 177.300 0.066 0.000 1.199 144 P CA 1.785 64.915 63.100 0.050 0.000 0.763 144 P CB 0.605 32.327 31.700 0.036 0.000 0.790 145 G N 1.932 110.825 108.800 0.154 0.000 2.238 145 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.217 145 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.217 145 G C 0.208 174.980 174.900 -0.214 0.000 0.996 145 G CA 0.218 45.418 45.100 0.166 0.000 0.632 145 G HN 0.799 nan 8.290 nan 0.000 0.503 146 T N -0.863 113.514 114.554 -0.295 0.000 2.930 146 T HA 0.867 5.217 4.350 -0.000 0.000 0.290 146 T C -0.505 174.043 174.700 -0.253 0.000 1.052 146 T CA -0.248 61.644 62.100 -0.348 0.000 1.017 146 T CB 2.683 71.433 68.868 -0.196 0.000 1.137 146 T HN 1.639 nan 8.240 nan 0.000 0.511 147 F N -1.785 117.955 119.950 -0.349 0.000 2.686 147 F HA 0.852 5.379 4.527 0.000 0.000 0.311 147 F C -0.972 174.773 175.800 -0.091 0.000 1.128 147 F CA -1.233 56.670 58.000 -0.162 0.000 0.946 147 F CB 1.626 40.602 39.000 -0.040 0.000 1.336 147 F HN 0.717 nan 8.300 nan 0.000 0.457 148 S N 1.331 117.010 115.700 -0.035 0.000 2.776 148 S HA 0.294 4.764 4.470 -0.000 0.000 0.284 148 S C -0.703 173.956 174.600 0.099 0.000 1.160 148 S CA -0.659 57.478 58.200 -0.106 0.000 1.051 148 S CB 0.342 63.493 63.200 -0.081 0.000 1.037 148 S HN 0.897 nan 8.310 nan 0.000 0.485 149 N N 2.828 121.620 118.700 0.154 0.000 2.320 149 N HA 0.081 4.821 4.740 -0.000 0.000 0.237 149 N C -0.242 175.323 175.510 0.092 0.000 1.129 149 N CA -0.291 52.863 53.050 0.174 0.000 0.854 149 N CB 0.330 38.967 38.487 0.250 0.000 1.083 149 N HN 0.597 nan 8.380 nan 0.000 0.504 150 T N -3.632 110.953 114.554 0.052 0.000 2.909 150 T HA 0.350 4.700 4.350 -0.000 0.000 0.299 150 T C -0.661 174.057 174.700 0.029 0.000 1.073 150 T CA -0.595 61.524 62.100 0.032 0.000 0.999 150 T CB 1.566 70.441 68.868 0.011 0.000 1.098 150 T HN -0.069 nan 8.240 nan 0.000 0.477 151 T N 2.736 117.304 114.554 0.023 0.000 3.005 151 T HA 0.605 4.955 4.350 -0.000 0.000 0.323 151 T C -0.327 174.372 174.700 -0.002 0.000 1.131 151 T CA -0.278 61.831 62.100 0.015 0.000 0.977 151 T CB -0.026 68.849 68.868 0.011 0.000 1.055 151 T HN 0.787 nan 8.240 nan 0.000 0.562 152 S N 1.213 116.908 115.700 -0.009 0.000 2.546 152 S HA 0.439 4.908 4.470 -0.000 0.000 0.274 152 S C 0.979 175.561 174.600 -0.030 0.000 1.121 152 S CA -0.701 57.487 58.200 -0.020 0.000 0.887 152 S CB 1.389 64.578 63.200 -0.017 0.000 1.094 152 S HN 0.514 nan 8.310 nan 0.000 0.474 153 S N 1.656 117.333 115.700 -0.038 0.000 2.631 153 S HA 0.084 4.554 4.470 -0.000 0.000 0.217 153 S C 1.122 175.698 174.600 -0.040 0.000 0.958 153 S CA 0.741 58.912 58.200 -0.048 0.000 0.920 153 S CB -0.485 62.678 63.200 -0.060 0.000 0.776 153 S HN 0.842 nan 8.310 nan 0.000 0.517 154 T N -2.058 112.477 114.554 -0.032 0.000 3.174 154 T HA 0.195 4.545 4.350 -0.000 0.000 0.252 154 T C -0.083 174.596 174.700 -0.035 0.000 0.984 154 T CA -0.223 61.859 62.100 -0.029 0.000 1.113 154 T CB -0.690 68.166 68.868 -0.021 0.000 1.088 154 T HN 0.130 nan 8.240 nan 0.000 0.442 155 D N 2.827 123.204 120.400 -0.038 0.000 2.488 155 D HA 0.318 4.958 4.640 -0.000 0.000 0.238 155 D C 0.326 176.586 176.300 -0.066 0.000 1.138 155 D CA 0.003 53.971 54.000 -0.055 0.000 0.873 155 D CB 0.554 41.319 40.800 -0.059 0.000 1.183 155 D HN 0.677 nan 8.370 nan 0.000 0.458 156 I N -1.732 118.785 120.570 -0.087 0.000 2.947 156 I HA 0.397 4.567 4.170 -0.000 0.000 0.314 156 I C -0.451 175.572 176.117 -0.157 0.000 1.028 156 I CA -1.060 60.183 61.300 -0.095 0.000 1.077 156 I CB 1.462 39.413 38.000 -0.081 0.000 1.274 156 I HN 0.145 nan 8.210 nan 0.000 0.485 157 c N 4.294 122.801 118.600 -0.156 0.000 2.667 157 c HA 0.250 4.820 4.570 -0.000 0.000 0.392 157 c C 0.936 174.859 174.090 -0.278 0.000 1.332 157 c CA -0.513 55.675 56.329 -0.235 0.000 1.594 157 c CB -2.059 40.350 42.510 -0.168 0.000 2.345 157 c HN 0.711 nan 8.230 nan 0.000 0.594 158 R N 3.492 123.725 120.500 -0.445 0.000 2.528 158 R HA 0.515 4.855 4.340 -0.000 0.000 0.271 158 R C -2.966 173.157 176.300 -0.295 0.000 1.056 158 R CA -1.608 54.279 56.100 -0.355 0.000 1.117 158 R CB -0.116 29.968 30.300 -0.360 0.000 1.085 158 R HN 0.256 nan 8.270 nan 0.000 0.530 159 P HA 0.028 nan 4.420 nan 0.000 0.271 159 P C -0.923 176.475 177.300 0.162 0.000 1.218 159 P CA -0.077 63.015 63.100 -0.013 0.000 0.780 159 P CB 0.307 32.016 31.700 0.015 0.000 0.901 160 H N 0.939 120.148 119.070 0.231 0.000 3.026 160 H HA 0.010 4.566 4.556 -0.000 0.000 0.289 160 H C 0.919 176.304 175.328 0.096 0.000 1.022 160 H CA -0.198 55.956 56.048 0.175 0.000 1.477 160 H CB 0.164 29.962 29.762 0.060 0.000 1.510 160 H HN 0.416 nan 8.280 nan 0.000 0.535 161 Q N 4.567 124.498 119.800 0.219 0.000 2.436 161 Q HA -0.092 4.248 4.340 -0.000 0.000 0.326 161 Q C -0.562 175.483 176.000 0.074 0.000 1.079 161 Q CA 0.131 56.004 55.803 0.116 0.000 1.049 161 Q CB 0.365 29.151 28.738 0.080 0.000 1.047 161 Q HN 0.622 nan 8.270 nan 0.000 0.386 162 I N 4.267 124.872 120.570 0.059 0.000 2.496 162 I HA 0.066 4.236 4.170 -0.000 0.000 0.285 162 I C -0.118 176.008 176.117 0.015 0.000 1.080 162 I CA -0.592 60.730 61.300 0.036 0.000 1.404 162 I CB 0.733 38.753 38.000 0.033 0.000 1.403 162 I HN 0.717 nan 8.210 nan 0.000 0.539 163 c N 5.534 124.134 118.600 0.001 0.000 2.411 163 c HA 0.196 4.766 4.570 -0.000 0.000 0.330 163 c C 1.688 175.774 174.090 -0.007 0.000 1.224 163 c CA -0.643 55.681 56.329 -0.008 0.000 1.770 163 c CB 1.087 43.583 42.510 -0.023 0.000 2.297 163 c HN 0.801 nan 8.230 nan 0.000 0.507 164 N N 1.135 119.831 118.700 -0.006 0.000 2.084 164 N HA -0.082 4.658 4.740 -0.000 0.000 0.190 164 N C 0.066 175.570 175.510 -0.010 0.000 1.030 164 N CA 1.447 54.494 53.050 -0.006 0.000 0.849 164 N CB 0.162 38.646 38.487 -0.005 0.000 1.012 164 N HN 0.534 nan 8.380 nan 0.000 0.423 165 V N 0.745 120.650 119.914 -0.014 0.000 2.531 165 V HA 0.351 4.471 4.120 -0.000 0.000 0.301 165 V C -0.615 175.463 176.094 -0.026 0.000 1.034 165 V CA -0.955 61.334 62.300 -0.018 0.000 0.865 165 V CB 1.958 33.771 31.823 -0.017 0.000 0.995 165 V HN -0.185 nan 8.190 nan 0.000 0.424 166 V N 4.521 124.416 119.914 -0.032 0.000 2.432 166 V HA 0.429 4.549 4.120 -0.000 0.000 0.271 166 V C 1.033 177.099 176.094 -0.047 0.000 1.046 166 V CA 0.757 63.029 62.300 -0.046 0.000 0.945 166 V CB 1.080 32.870 31.823 -0.054 0.000 0.992 166 V HN 1.077 nan 8.190 nan 0.000 0.471 167 A N 5.662 128.450 122.820 -0.053 0.000 1.901 167 A HA 0.413 4.733 4.320 -0.000 0.000 0.210 167 A C 0.553 178.100 177.584 -0.061 0.000 1.208 167 A CA 0.710 52.717 52.037 -0.049 0.000 0.644 167 A CB 0.099 19.072 19.000 -0.044 0.000 0.863 167 A HN 0.608 nan 8.150 nan 0.000 0.454 168 I N -0.510 120.011 120.570 -0.081 0.000 2.468 168 I HA 0.368 4.538 4.170 -0.000 0.000 0.285 168 I C -2.137 173.893 176.117 -0.145 0.000 1.039 168 I CA -1.748 59.492 61.300 -0.100 0.000 1.074 168 I CB 2.122 40.062 38.000 -0.100 0.000 1.228 168 I HN -0.077 nan 8.210 nan 0.000 0.436 169 P HA -0.070 nan 4.420 nan 0.000 0.217 169 P C 0.424 177.515 177.300 -0.349 0.000 1.148 169 P CA 1.252 64.234 63.100 -0.196 0.000 0.834 169 P CB 0.095 31.709 31.700 -0.142 0.000 0.783 170 G N 0.399 109.015 108.800 -0.307 0.000 3.285 170 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.685 170 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.685 170 G C -0.109 174.594 174.900 -0.329 0.000 0.938 170 G CA -0.289 44.575 45.100 -0.393 0.000 0.778 170 G HN 0.400 nan 8.290 nan 0.000 0.515 171 N N 1.158 119.794 118.700 -0.107 0.000 2.385 171 N HA 0.641 5.381 4.740 -0.000 0.000 0.291 171 N C 1.662 177.292 175.510 0.201 0.000 1.298 171 N CA 0.151 53.214 53.050 0.021 0.000 0.955 171 N CB 0.076 38.566 38.487 0.004 0.000 1.096 171 N HN 1.340 nan 8.380 nan 0.000 0.543 172 A N -1.387 121.515 122.820 0.137 0.000 2.235 172 A HA 0.104 4.424 4.320 -0.000 0.000 0.208 172 A C 1.334 179.016 177.584 0.165 0.000 1.172 172 A CA 0.372 52.491 52.037 0.137 0.000 0.786 172 A CB -0.697 18.291 19.000 -0.019 0.000 0.804 172 A HN 0.596 nan 8.150 nan 0.000 0.479 173 S N -0.921 114.874 115.700 0.159 0.000 2.514 173 S HA 0.379 4.849 4.470 -0.000 0.000 0.223 173 S C 0.451 175.185 174.600 0.222 0.000 1.046 173 S CA 0.189 58.486 58.200 0.161 0.000 0.914 173 S CB 0.121 63.368 63.200 0.078 0.000 0.807 173 S HN 0.537 nan 8.310 nan 0.000 0.497 174 M N 1.260 120.904 119.600 0.073 0.000 2.501 174 M HA 0.406 4.886 4.480 -0.000 0.000 0.293 174 M C -1.457 174.430 176.300 -0.688 0.000 1.192 174 M CA -0.800 54.389 55.300 -0.185 0.000 0.886 174 M CB 1.699 34.232 32.600 -0.111 0.000 1.710 174 M HN -0.132 nan 8.290 nan 0.000 0.457 175 D N 1.598 121.299 120.400 -1.166 0.000 2.362 175 D HA 0.443 5.083 4.640 -0.000 0.000 0.238 175 D C -0.520 175.502 176.300 -0.463 0.000 1.212 175 D CA 0.368 53.730 54.000 -1.064 0.000 0.902 175 D CB 1.160 41.563 40.800 -0.661 0.000 1.180 175 D HN 0.682 nan 8.370 nan 0.000 0.445 176 A N 1.163 123.782 122.820 -0.336 0.000 2.304 176 A HA 0.520 4.840 4.320 -0.000 0.000 0.271 176 A C -0.557 176.937 177.584 -0.151 0.000 1.091 176 A CA -0.556 51.328 52.037 -0.255 0.000 0.812 176 A CB 0.733 19.584 19.000 -0.249 0.000 1.056 176 A HN 0.326 nan 8.150 nan 0.000 0.489 177 V N 0.246 120.088 119.914 -0.120 0.000 2.495 177 V HA 0.400 4.520 4.120 -0.000 0.000 0.298 177 V C 0.108 176.167 176.094 -0.059 0.000 1.031 177 V CA -0.834 61.419 62.300 -0.078 0.000 0.871 177 V CB 0.635 32.416 31.823 -0.070 0.000 0.988 177 V HN 1.059 nan 8.190 nan 0.000 0.432 178 c N 0.000 118.576 118.600 -0.040 0.000 2.653 178 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 178 c CA 0.000 56.311 56.329 -0.030 0.000 1.963 178 c CB 0.000 42.498 42.510 -0.020 0.000 2.134 178 c HN 0.000 nan 8.230 nan 0.000 0.568