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 3h2d_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXNVNFINPF LQSLLNVIST XASLELTPGK PQIKTDNLAK GDVSGLIGXV DATA SEQUENCE GPQTKGSLSI TFEQKLVLQI XQNXLGENPG KINEEVTDLV GEITNXVTGG DATA SEQUENCE AKNLLGQKGY EFEXATPXVV SGQGHTISHK ANGTKIIXPF TSSYGTAFIE DATA SEQUENCE VCFE 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 0 G C 0.000 174.934 174.900 0.056 0.000 0.946 0 G CA 0.000 45.121 45.100 0.035 0.000 0.502 3 V N 3.207 123.187 119.914 0.110 0.000 2.720 3 V HA -0.125 3.995 4.120 -0.001 0.000 0.256 3 V C 1.522 177.662 176.094 0.077 0.000 1.082 3 V CA 1.708 64.061 62.300 0.088 0.000 1.101 3 V CB -0.387 31.460 31.823 0.040 0.000 0.693 3 V HN 0.590 nan 8.190 nan 0.000 0.479 4 N N -0.233 118.473 118.700 0.011 0.000 2.519 4 N HA -0.112 4.628 4.740 -0.001 0.000 0.186 4 N C 1.403 176.855 175.510 -0.097 0.000 1.062 4 N CA 1.127 54.137 53.050 -0.066 0.000 0.910 4 N CB -0.364 38.029 38.487 -0.157 0.000 0.958 4 N HN 0.530 nan 8.380 nan 0.000 0.445 5 F N 0.967 120.937 119.950 0.033 0.000 2.408 5 F HA -0.028 4.499 4.527 -0.001 0.000 0.300 5 F C 2.135 178.082 175.800 0.245 0.000 1.090 5 F CA 0.389 58.429 58.000 0.067 0.000 1.427 5 F CB -0.234 38.769 39.000 0.006 0.000 1.070 5 F HN 0.042 nan 8.300 nan 0.000 0.549 6 I N -0.359 120.409 120.570 0.330 0.000 2.761 6 I HA -0.225 3.945 4.170 -0.001 0.000 0.261 6 I C 1.778 178.109 176.117 0.358 0.000 1.198 6 I CA 0.610 62.126 61.300 0.360 0.000 1.482 6 I CB -0.241 37.862 38.000 0.173 0.000 1.100 6 I HN 0.014 nan 8.210 nan 0.000 0.445 7 N N 1.568 120.384 118.700 0.194 0.000 2.061 7 N HA -0.156 4.584 4.740 -0.001 0.000 0.193 7 N C -0.925 174.651 175.510 0.110 0.000 1.030 7 N CA 1.601 54.722 53.050 0.118 0.000 0.856 7 N CB -1.973 36.531 38.487 0.028 0.000 1.023 7 N HN 0.308 nan 8.380 nan 0.000 0.424 8 P HA -0.079 nan 4.420 nan 0.000 0.218 8 P C 1.157 178.392 177.300 -0.108 0.000 1.148 8 P CA 1.054 64.105 63.100 -0.082 0.000 0.822 8 P CB -0.134 31.438 31.700 -0.212 0.000 0.784 9 F N -1.140 118.895 119.950 0.141 0.000 2.128 9 F HA -0.063 4.464 4.527 -0.000 0.000 0.295 9 F C 2.279 178.158 175.800 0.132 0.000 1.100 9 F CA 0.617 58.702 58.000 0.140 0.000 1.260 9 F CB -1.532 37.555 39.000 0.145 0.000 1.009 9 F HN -0.174 nan 8.300 nan 0.000 0.476 10 L N 0.689 122.123 121.223 0.352 0.000 1.990 10 L HA -0.279 4.061 4.340 -0.001 0.000 0.213 10 L C 2.167 179.164 176.870 0.212 0.000 1.072 10 L CA 1.987 57.024 54.840 0.328 0.000 0.755 10 L CB -1.193 41.032 42.059 0.277 0.000 0.889 10 L HN 0.223 nan 8.230 nan 0.000 0.432 11 Q N -0.984 118.899 119.800 0.139 0.000 2.084 11 Q HA -0.153 4.187 4.340 -0.001 0.000 0.202 11 Q C 2.177 178.216 176.000 0.066 0.000 0.978 11 Q CA 1.920 57.774 55.803 0.086 0.000 0.844 11 Q CB -0.187 28.580 28.738 0.048 0.000 0.898 11 Q HN 0.582 nan 8.270 nan 0.000 0.426 12 S N 0.943 116.679 115.700 0.060 0.000 2.368 12 S HA -0.126 4.343 4.470 -0.001 0.000 0.224 12 S C 1.816 176.448 174.600 0.052 0.000 1.029 12 S CA 0.861 59.089 58.200 0.047 0.000 0.988 12 S CB -0.232 62.990 63.200 0.037 0.000 0.838 12 S HN 0.236 nan 8.310 nan 0.000 0.462 13 L N 1.930 123.188 121.223 0.058 0.000 2.046 13 L HA 0.042 4.382 4.340 -0.001 0.000 0.208 13 L C 1.944 178.798 176.870 -0.025 0.000 1.077 13 L CA 1.583 56.419 54.840 -0.006 0.000 0.747 13 L CB -0.596 41.389 42.059 -0.122 0.000 0.896 13 L HN 0.272 nan 8.230 nan 0.000 0.432 14 L N -0.541 120.689 121.223 0.012 0.000 2.083 14 L HA -0.197 4.143 4.340 -0.001 0.000 0.209 14 L C 2.319 179.207 176.870 0.029 0.000 1.083 14 L CA 0.963 55.823 54.840 0.034 0.000 0.752 14 L CB -0.853 41.263 42.059 0.095 0.000 0.899 14 L HN 0.368 nan 8.230 nan 0.000 0.433 15 N N 0.006 118.724 118.700 0.031 0.000 2.061 15 N HA -0.168 4.572 4.740 -0.001 0.000 0.193 15 N C 1.865 177.385 175.510 0.016 0.000 1.030 15 N CA 1.374 54.438 53.050 0.023 0.000 0.856 15 N CB -0.601 37.899 38.487 0.022 0.000 1.023 15 N HN 0.096 nan 8.380 nan 0.000 0.424 16 V N 1.491 121.415 119.914 0.016 0.000 2.270 16 V HA -0.153 3.966 4.120 -0.001 0.000 0.245 16 V C 2.226 178.321 176.094 0.002 0.000 1.043 16 V CA 1.150 63.456 62.300 0.012 0.000 1.014 16 V CB -0.317 31.519 31.823 0.022 0.000 0.645 16 V HN 0.191 nan 8.190 nan 0.000 0.447 17 I N 0.038 120.608 120.570 0.000 0.000 2.277 17 I HA -0.097 4.072 4.170 -0.001 0.000 0.243 17 I C 2.550 178.667 176.117 0.000 0.000 1.094 17 I CA 1.485 62.782 61.300 -0.006 0.000 1.393 17 I CB -1.419 36.578 38.000 -0.005 0.000 1.078 17 I HN 0.264 nan 8.210 nan 0.000 0.417 18 S N 0.324 116.032 115.700 0.012 0.000 2.371 18 S HA -0.070 4.399 4.470 -0.001 0.000 0.224 18 S C 1.306 175.915 174.600 0.015 0.000 1.029 18 S CA 1.215 59.428 58.200 0.022 0.000 0.978 18 S CB -0.335 62.886 63.200 0.036 0.000 0.833 18 S HN 0.713 nan 8.310 nan 0.000 0.466 22 S N -0.865 114.825 115.700 -0.015 0.000 3.425 22 S HA -0.203 4.266 4.470 -0.001 0.000 0.377 22 S C -0.154 174.449 174.600 0.006 0.000 0.989 22 S CA 1.464 59.663 58.200 -0.002 0.000 1.183 22 S CB -1.540 61.658 63.200 -0.003 0.000 0.908 22 S HN 1.244 nan 8.310 nan 0.000 0.472 23 L N 1.352 122.579 121.223 0.007 0.000 2.372 23 L HA 0.372 4.712 4.340 -0.001 0.000 0.274 23 L C -0.562 176.343 176.870 0.058 0.000 0.988 23 L CA -0.518 54.339 54.840 0.028 0.000 0.833 23 L CB 0.957 42.999 42.059 -0.027 0.000 1.236 23 L HN -0.049 nan 8.230 nan 0.000 0.410 24 E N 6.399 126.650 120.200 0.084 0.000 2.070 24 E HA 0.245 4.594 4.350 -0.001 0.000 0.282 24 E C -0.624 176.041 176.600 0.107 0.000 1.104 24 E CA -0.077 56.373 56.400 0.084 0.000 0.876 24 E CB 1.259 31.002 29.700 0.072 0.000 1.055 24 E HN 0.569 nan 8.360 nan 0.000 0.401 25 L N 2.456 123.749 121.223 0.117 0.000 2.305 25 L HA 0.210 4.549 4.340 -0.001 0.000 0.281 25 L C 0.487 177.472 176.870 0.192 0.000 1.085 25 L CA -0.137 54.804 54.840 0.167 0.000 0.813 25 L CB 0.876 43.036 42.059 0.168 0.000 1.157 25 L HN 0.245 nan 8.230 nan 0.000 0.436 26 T N 4.700 119.347 114.554 0.154 0.000 2.743 26 T HA 0.333 4.682 4.350 -0.001 0.000 0.292 26 T C -2.424 172.294 174.700 0.030 0.000 0.972 26 T CA -1.287 60.866 62.100 0.088 0.000 0.967 26 T CB 1.237 70.126 68.868 0.036 0.000 0.926 26 T HN 0.311 nan 8.240 nan 0.000 0.459 27 P HA 0.302 nan 4.420 nan 0.000 0.275 27 P C 0.416 177.544 177.300 -0.287 0.000 1.228 27 P CA -0.181 62.682 63.100 -0.396 0.000 0.786 27 P CB 0.745 32.240 31.700 -0.341 0.000 0.927 28 G N 1.467 110.047 108.800 -0.365 0.000 2.543 28 G HA2 0.319 4.279 3.960 -0.001 0.000 0.267 28 G HA3 0.319 4.279 3.960 -0.001 0.000 0.267 28 G C -0.739 174.049 174.900 -0.186 0.000 1.406 28 G CA -0.447 44.526 45.100 -0.211 0.000 1.048 28 G HN 0.352 nan 8.290 nan 0.000 0.548 29 K N 0.962 121.292 120.400 -0.117 0.000 2.172 29 K HA 0.461 4.780 4.320 -0.001 0.000 0.276 29 K C -2.329 174.224 176.600 -0.078 0.000 1.013 29 K CA -1.133 55.103 56.287 -0.084 0.000 0.913 29 K CB 1.430 33.898 32.500 -0.053 0.000 1.055 29 K HN 0.427 nan 8.250 nan 0.000 0.461 30 P HA 0.105 nan 4.420 nan 0.000 0.268 30 P C -0.901 176.382 177.300 -0.027 0.000 1.204 30 P CA -0.022 63.053 63.100 -0.041 0.000 0.768 30 P CB 0.380 32.069 31.700 -0.017 0.000 0.842 31 Q N 1.780 121.566 119.800 -0.025 0.000 2.375 31 Q HA 0.517 4.857 4.340 -0.001 0.000 0.271 31 Q C -0.395 175.590 176.000 -0.025 0.000 1.074 31 Q CA -0.845 54.945 55.803 -0.022 0.000 0.808 31 Q CB 1.892 30.617 28.738 -0.021 0.000 1.327 31 Q HN 0.367 nan 8.270 nan 0.000 0.441 32 I N 2.274 122.832 120.570 -0.020 0.000 2.668 32 I HA -0.037 4.133 4.170 -0.001 0.000 0.285 32 I C 0.517 176.612 176.117 -0.037 0.000 1.168 32 I CA 0.131 61.416 61.300 -0.026 0.000 1.424 32 I CB 0.286 38.276 38.000 -0.016 0.000 1.377 32 I HN 0.458 nan 8.210 nan 0.000 0.560 33 K N 4.940 125.307 120.400 -0.055 0.000 2.484 33 K HA 0.017 4.337 4.320 -0.001 0.000 0.280 33 K C 0.638 177.209 176.600 -0.048 0.000 1.013 33 K CA 0.536 56.785 56.287 -0.063 0.000 1.029 33 K CB 0.441 32.887 32.500 -0.090 0.000 0.902 33 K HN 0.802 nan 8.250 nan 0.000 0.481 34 T N -1.220 113.307 114.554 -0.045 0.000 3.328 34 T HA 0.160 4.509 4.350 -0.001 0.000 0.305 34 T C -0.537 174.140 174.700 -0.038 0.000 0.939 34 T CA -0.584 61.495 62.100 -0.035 0.000 0.950 34 T CB 0.171 69.023 68.868 -0.026 0.000 1.182 34 T HN 0.359 nan 8.240 nan 0.000 0.545 35 D N -0.277 120.092 120.400 -0.052 0.000 2.523 35 D HA 0.660 5.300 4.640 -0.001 0.000 0.236 35 D C -0.040 176.215 176.300 -0.075 0.000 1.094 35 D CA -0.262 53.704 54.000 -0.057 0.000 0.942 35 D CB 1.628 42.392 40.800 -0.060 0.000 1.447 35 D HN 0.378 nan 8.370 nan 0.000 0.479 36 N N -0.838 117.820 118.700 -0.070 0.000 2.546 36 N HA 0.453 5.192 4.740 -0.001 0.000 0.286 36 N C 0.568 176.013 175.510 -0.109 0.000 1.259 36 N CA 0.456 53.456 53.050 -0.082 0.000 0.939 36 N CB 0.167 38.622 38.487 -0.053 0.000 1.243 36 N HN 0.641 nan 8.380 nan 0.000 0.511 37 L N -2.284 118.851 121.223 -0.147 0.000 2.693 37 L HA 0.842 5.181 4.340 -0.001 0.000 0.235 37 L C 1.625 178.328 176.870 -0.279 0.000 1.127 37 L CA 0.789 55.541 54.840 -0.147 0.000 0.914 37 L CB -0.937 41.070 42.059 -0.088 0.000 1.193 37 L HN 0.701 nan 8.230 nan 0.000 0.502 38 A N 0.857 123.381 122.820 -0.495 0.000 3.056 38 A HA 0.471 4.791 4.320 -0.001 0.000 0.274 38 A C 0.624 177.833 177.584 -0.625 0.000 1.661 38 A CA -0.374 50.983 52.037 -1.135 0.000 1.363 38 A CB -0.866 17.248 19.000 -1.477 0.000 1.139 38 A HN 0.620 nan 8.150 nan 0.000 0.598 39 K N 0.560 120.793 120.400 -0.278 0.000 2.185 39 K HA 0.540 4.859 4.320 -0.001 0.000 0.271 39 K C 0.583 177.154 176.600 -0.049 0.000 1.013 39 K CA 0.337 56.538 56.287 -0.144 0.000 0.943 39 K CB 1.382 33.843 32.500 -0.065 0.000 0.998 39 K HN 0.619 nan 8.250 nan 0.000 0.468 40 G N 0.536 109.199 108.800 -0.229 0.000 2.749 40 G HA2 0.150 4.109 3.960 -0.001 0.000 0.300 40 G HA3 0.150 4.109 3.960 -0.001 0.000 0.300 40 G C -0.763 173.954 174.900 -0.304 0.000 1.352 40 G CA -0.445 44.562 45.100 -0.154 0.000 0.789 40 G HN 0.517 nan 8.290 nan 0.000 0.509 41 D N -1.465 118.911 120.400 -0.040 0.000 2.455 41 D HA 0.227 4.866 4.640 -0.001 0.000 0.228 41 D C 0.111 176.592 176.300 0.300 0.000 1.070 41 D CA 0.494 54.564 54.000 0.116 0.000 0.881 41 D CB 2.079 42.942 40.800 0.105 0.000 1.087 41 D HN 0.228 nan 8.370 nan 0.000 0.498 42 V N 0.242 120.355 119.914 0.330 0.000 2.808 42 V HA 0.543 4.663 4.120 -0.001 0.000 0.308 42 V C -1.553 174.793 176.094 0.420 0.000 1.099 42 V CA -0.278 62.238 62.300 0.361 0.000 0.920 42 V CB 2.245 34.189 31.823 0.202 0.000 1.014 42 V HN -0.071 nan 8.190 nan 0.000 0.425 43 S N 3.477 119.391 115.700 0.357 0.000 2.541 43 S HA 0.783 5.253 4.470 -0.001 0.000 0.280 43 S C -0.177 174.540 174.600 0.196 0.000 1.112 43 S CA -0.176 58.209 58.200 0.308 0.000 0.925 43 S CB 1.913 65.331 63.200 0.364 0.000 1.067 43 S HN 1.274 nan 8.310 nan 0.000 0.479 44 G N 1.603 110.520 108.800 0.195 0.000 2.335 44 G HA2 0.633 4.593 3.960 -0.001 0.000 0.316 44 G HA3 0.633 4.593 3.960 -0.001 0.000 0.316 44 G C -1.364 173.588 174.900 0.087 0.000 1.129 44 G CA -0.272 44.909 45.100 0.135 0.000 0.899 44 G HN 0.411 nan 8.290 nan 0.000 0.448 45 L N 2.037 123.288 121.223 0.047 0.000 2.362 45 L HA 0.705 5.045 4.340 -0.001 0.000 0.271 45 L C -0.217 176.659 176.870 0.010 0.000 1.002 45 L CA -0.798 54.046 54.840 0.006 0.000 0.818 45 L CB 2.145 44.179 42.059 -0.041 0.000 1.298 45 L HN 0.547 nan 8.230 nan 0.000 0.420 46 I N 0.277 120.848 120.570 0.001 0.000 2.775 46 I HA 0.686 4.856 4.170 -0.001 0.000 0.295 46 I C -0.113 176.001 176.117 -0.005 0.000 1.287 46 I CA -0.260 61.053 61.300 0.022 0.000 1.029 46 I CB 2.063 40.109 38.000 0.077 0.000 1.282 46 I HN 0.629 nan 8.210 nan 0.000 0.426 50 G N 3.408 112.282 108.800 0.124 0.000 2.730 50 G HA2 0.767 4.727 3.960 -0.001 0.000 0.289 50 G HA3 0.767 4.727 3.960 -0.001 0.000 0.289 50 G C -2.287 172.609 174.900 -0.008 0.000 1.341 50 G CA -1.275 43.858 45.100 0.055 0.000 0.932 50 G HN 0.487 nan 8.290 nan 0.000 0.481 51 P HA 0.064 nan 4.420 nan 0.000 0.215 51 P C 1.245 178.517 177.300 -0.047 0.000 1.153 51 P CA 2.282 65.358 63.100 -0.040 0.000 0.853 51 P CB 0.281 31.950 31.700 -0.051 0.000 0.788 52 Q N -1.138 118.609 119.800 -0.087 0.000 2.182 52 Q HA 0.491 4.831 4.340 -0.001 0.000 0.305 52 Q C 0.116 176.063 176.000 -0.088 0.000 0.880 52 Q CA -0.079 55.679 55.803 -0.075 0.000 1.131 52 Q CB 0.002 28.694 28.738 -0.077 0.000 1.237 52 Q HN 0.112 nan 8.270 nan 0.000 0.447 53 T N 0.149 114.666 114.554 -0.062 0.000 2.957 53 T HA 0.576 4.926 4.350 -0.001 0.000 0.336 53 T C -1.877 172.871 174.700 0.080 0.000 1.462 53 T CA -0.224 61.867 62.100 -0.016 0.000 1.073 53 T CB 1.172 69.946 68.868 -0.157 0.000 1.319 53 T HN 0.662 nan 8.240 nan 0.000 0.485 54 K N 1.677 122.171 120.400 0.157 0.000 2.527 54 K HA 0.885 5.205 4.320 -0.001 0.000 0.260 54 K C -0.409 176.315 176.600 0.208 0.000 0.937 54 K CA -0.993 55.394 56.287 0.168 0.000 0.826 54 K CB 2.110 34.659 32.500 0.082 0.000 1.359 54 K HN 0.858 nan 8.250 nan 0.000 0.434 55 G N 0.184 109.024 108.800 0.066 0.000 2.494 55 G HA2 0.541 4.501 3.960 -0.001 0.000 0.308 55 G HA3 0.541 4.501 3.960 -0.001 0.000 0.308 55 G C -1.655 173.070 174.900 -0.293 0.000 1.263 55 G CA -0.540 44.418 45.100 -0.236 0.000 0.840 55 G HN 0.971 nan 8.290 nan 0.000 0.479 56 S N -1.319 114.118 115.700 -0.439 0.000 2.541 56 S HA 0.741 5.211 4.470 -0.001 0.000 0.271 56 S C -1.578 172.875 174.600 -0.246 0.000 1.133 56 S CA -0.688 57.372 58.200 -0.233 0.000 0.876 56 S CB 2.017 65.149 63.200 -0.113 0.000 1.105 56 S HN 1.642 nan 8.310 nan 0.000 0.470 57 L N 1.852 122.990 121.223 -0.141 0.000 2.386 57 L HA 0.881 5.220 4.340 -0.001 0.000 0.271 57 L C -0.716 176.170 176.870 0.028 0.000 0.993 57 L CA -0.019 54.748 54.840 -0.122 0.000 0.819 57 L CB 2.179 44.129 42.059 -0.181 0.000 1.294 57 L HN 1.051 nan 8.230 nan 0.000 0.414 58 S N 4.721 120.476 115.700 0.092 0.000 2.521 58 S HA 0.829 5.298 4.470 -0.001 0.000 0.295 58 S C -0.713 173.914 174.600 0.046 0.000 1.098 58 S CA -0.658 57.596 58.200 0.089 0.000 0.999 58 S CB 1.275 64.571 63.200 0.160 0.000 1.034 58 S HN 0.546 nan 8.310 nan 0.000 0.483 59 I N 2.391 122.979 120.570 0.029 0.000 2.410 59 I HA 0.395 4.564 4.170 -0.001 0.000 0.286 59 I C -0.527 175.505 176.117 -0.142 0.000 1.009 59 I CA -0.380 60.867 61.300 -0.089 0.000 1.111 59 I CB 2.216 40.172 38.000 -0.073 0.000 1.262 59 I HN 0.611 nan 8.210 nan 0.000 0.443 60 T N 5.872 120.292 114.554 -0.223 0.000 2.829 60 T HA 0.668 5.018 4.350 -0.001 0.000 0.280 60 T C -0.760 173.774 174.700 -0.277 0.000 0.999 60 T CA -0.399 61.658 62.100 -0.071 0.000 0.983 60 T CB 1.021 69.947 68.868 0.097 0.000 0.968 60 T HN 0.130 nan 8.240 nan 0.000 0.446 61 F N 0.922 120.934 119.950 0.102 0.000 2.551 61 F HA 0.429 4.955 4.527 -0.001 0.000 0.316 61 F C 0.709 176.541 175.800 0.054 0.000 1.089 61 F CA -1.195 56.841 58.000 0.060 0.000 0.915 61 F CB 1.550 40.569 39.000 0.032 0.000 1.186 61 F HN 0.447 nan 8.300 nan 0.000 0.456 62 E N 1.144 121.482 120.200 0.230 0.000 2.390 62 E HA 0.016 4.366 4.350 -0.001 0.000 0.261 62 E C 0.762 177.449 176.600 0.146 0.000 1.076 62 E CA -0.160 56.333 56.400 0.155 0.000 0.905 62 E CB 0.984 30.755 29.700 0.118 0.000 0.984 62 E HN 0.723 nan 8.360 nan 0.000 0.427 63 Q N 2.863 122.725 119.800 0.103 0.000 2.061 63 Q HA -0.270 4.070 4.340 -0.001 0.000 0.204 63 Q C 1.929 177.963 176.000 0.056 0.000 0.984 63 Q CA 1.785 57.632 55.803 0.073 0.000 0.846 63 Q CB 0.064 28.838 28.738 0.060 0.000 0.902 63 Q HN 0.425 nan 8.270 nan 0.000 0.421 64 K N -0.147 120.299 120.400 0.075 0.000 2.097 64 K HA -0.181 4.139 4.320 -0.001 0.000 0.206 64 K C 2.114 178.760 176.600 0.077 0.000 1.049 64 K CA 1.096 57.434 56.287 0.085 0.000 0.933 64 K CB -0.134 32.439 32.500 0.121 0.000 0.717 64 K HN 0.261 nan 8.250 nan 0.000 0.442 65 L N 0.753 122.038 121.223 0.104 0.000 2.005 65 L HA -0.115 4.224 4.340 -0.001 0.000 0.207 65 L C 2.102 178.939 176.870 -0.054 0.000 1.072 65 L CA 1.410 56.298 54.840 0.080 0.000 0.744 65 L CB -0.764 41.401 42.059 0.178 0.000 0.895 65 L HN 0.008 nan 8.230 nan 0.000 0.433 66 V N -0.483 119.387 119.914 -0.073 0.000 2.427 66 V HA -0.246 3.874 4.120 -0.001 0.000 0.248 66 V C 2.511 178.484 176.094 -0.202 0.000 1.051 66 V CA 1.881 64.017 62.300 -0.273 0.000 1.048 66 V CB -0.209 31.436 31.823 -0.295 0.000 0.666 66 V HN 0.507 nan 8.190 nan 0.000 0.456 67 L N -0.541 120.612 121.223 -0.117 0.000 2.093 67 L HA -0.183 4.156 4.340 -0.001 0.000 0.208 67 L C 2.576 179.363 176.870 -0.138 0.000 1.085 67 L CA 1.743 56.522 54.840 -0.101 0.000 0.755 67 L CB -0.572 41.457 42.059 -0.050 0.000 0.904 67 L HN 0.371 nan 8.230 nan 0.000 0.435 68 Q N 0.566 120.250 119.800 -0.193 0.000 2.119 68 Q HA -0.026 4.314 4.340 -0.001 0.000 0.201 68 Q C 1.069 176.902 176.000 -0.278 0.000 0.972 68 Q CA 1.025 56.640 55.803 -0.313 0.000 0.847 68 Q CB -0.090 28.231 28.738 -0.695 0.000 0.903 68 Q HN 0.361 nan 8.270 nan 0.000 0.433 75 G N 1.452 110.229 108.800 -0.038 0.000 2.136 75 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.242 75 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.242 75 G C -0.031 174.852 174.900 -0.029 0.000 0.989 75 G CA 0.726 45.808 45.100 -0.031 0.000 0.682 75 G HN 0.597 nan 8.290 nan 0.000 0.522 76 E N -1.273 118.906 120.200 -0.036 0.000 2.437 76 E HA 0.617 4.967 4.350 -0.001 0.000 0.280 76 E C -0.791 175.785 176.600 -0.040 0.000 1.044 76 E CA -0.755 55.626 56.400 -0.032 0.000 0.826 76 E CB 1.145 30.830 29.700 -0.025 0.000 1.358 76 E HN 0.749 nan 8.360 nan 0.000 0.459 77 N N -1.264 117.416 118.700 -0.033 0.000 2.636 77 N HA 0.328 5.068 4.740 -0.001 0.000 0.261 77 N C -2.658 172.837 175.510 -0.024 0.000 1.195 77 N CA -1.204 51.824 53.050 -0.036 0.000 0.902 77 N CB 1.735 40.194 38.487 -0.048 0.000 1.627 77 N HN 0.309 nan 8.380 nan 0.000 0.491 78 P HA 0.220 nan 4.420 nan 0.000 0.257 78 P C 0.680 177.975 177.300 -0.009 0.000 1.281 78 P CA 0.743 63.834 63.100 -0.014 0.000 0.826 78 P CB 0.050 31.742 31.700 -0.013 0.000 1.237 79 G N 0.972 109.767 108.800 -0.009 0.000 2.155 79 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.257 79 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.257 79 G C 0.001 174.903 174.900 0.003 0.000 0.983 79 G CA 0.676 45.776 45.100 -0.001 0.000 0.676 79 G HN 0.713 nan 8.290 nan 0.000 0.528 80 K N -1.505 118.895 120.400 0.000 0.000 2.615 80 K HA 0.662 4.982 4.320 -0.001 0.000 0.291 80 K C -0.894 175.708 176.600 0.003 0.000 1.017 80 K CA -1.380 54.911 56.287 0.006 0.000 0.882 80 K CB 0.902 33.407 32.500 0.008 0.000 1.522 80 K HN 0.118 nan 8.250 nan 0.000 0.412 81 I N 3.356 123.933 120.570 0.011 0.000 2.269 81 I HA 0.131 4.301 4.170 -0.001 0.000 0.293 81 I C -0.362 175.759 176.117 0.007 0.000 1.106 81 I CA -0.571 60.735 61.300 0.010 0.000 1.248 81 I CB -0.141 37.876 38.000 0.029 0.000 1.444 81 I HN 0.628 nan 8.210 nan 0.000 0.497 82 N N 4.109 122.807 118.700 -0.002 0.000 2.879 82 N HA 0.173 4.912 4.740 -0.001 0.000 0.329 82 N C 0.697 176.204 175.510 -0.005 0.000 1.337 82 N CA -0.744 52.305 53.050 -0.002 0.000 0.844 82 N CB 0.414 38.898 38.487 -0.005 0.000 1.236 82 N HN 0.361 nan 8.380 nan 0.000 0.601 83 E N -0.606 119.591 120.200 -0.006 0.000 2.110 83 E HA -0.205 4.144 4.350 -0.001 0.000 0.193 83 E C 1.032 177.626 176.600 -0.010 0.000 0.988 83 E CA 1.395 57.791 56.400 -0.006 0.000 0.804 83 E CB 0.109 29.806 29.700 -0.005 0.000 0.745 83 E HN 0.569 nan 8.360 nan 0.000 0.458 84 E N -0.659 119.533 120.200 -0.014 0.000 2.110 84 E HA -0.136 4.213 4.350 -0.001 0.000 0.193 84 E C 2.092 178.675 176.600 -0.029 0.000 0.988 84 E CA 0.988 57.377 56.400 -0.020 0.000 0.804 84 E CB -0.355 29.332 29.700 -0.021 0.000 0.745 84 E HN 0.270 nan 8.360 nan 0.000 0.458 85 V N 1.630 121.526 119.914 -0.030 0.000 2.307 85 V HA -0.246 3.873 4.120 -0.001 0.000 0.245 85 V C 2.964 179.035 176.094 -0.039 0.000 1.045 85 V CA 2.203 64.476 62.300 -0.046 0.000 1.024 85 V CB -1.269 30.528 31.823 -0.043 0.000 0.651 85 V HN 0.699 nan 8.190 nan 0.000 0.449 86 T N -2.034 112.510 114.554 -0.017 0.000 2.788 86 T HA -0.236 4.113 4.350 -0.001 0.000 0.268 86 T C 1.571 176.269 174.700 -0.004 0.000 1.044 86 T CA 1.677 63.775 62.100 -0.003 0.000 1.139 86 T CB -0.501 68.370 68.868 0.005 0.000 0.867 86 T HN 0.393 nan 8.240 nan 0.000 0.454 87 D N 1.221 121.616 120.400 -0.009 0.000 2.104 87 D HA -0.046 4.593 4.640 -0.001 0.000 0.194 87 D C 2.002 178.294 176.300 -0.012 0.000 0.994 87 D CA 0.896 54.892 54.000 -0.007 0.000 0.830 87 D CB -0.555 40.239 40.800 -0.010 0.000 0.959 87 D HN 0.325 nan 8.370 nan 0.000 0.452 88 L N 0.497 121.701 121.223 -0.031 0.000 2.046 88 L HA -0.123 4.217 4.340 -0.001 0.000 0.208 88 L C 2.215 179.057 176.870 -0.045 0.000 1.077 88 L CA 1.224 56.036 54.840 -0.047 0.000 0.747 88 L CB -0.404 41.607 42.059 -0.079 0.000 0.896 88 L HN -0.118 nan 8.230 nan 0.000 0.432 89 V N 0.112 119.997 119.914 -0.049 0.000 2.407 89 V HA -0.229 3.891 4.120 -0.001 0.000 0.248 89 V C 2.615 178.742 176.094 0.055 0.000 1.055 89 V CA 1.747 64.043 62.300 -0.006 0.000 1.049 89 V CB -1.642 30.195 31.823 0.023 0.000 0.662 89 V HN 0.642 nan 8.190 nan 0.000 0.455 90 G N -0.465 108.358 108.800 0.039 0.000 2.440 90 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.218 90 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.218 90 G C 1.495 176.424 174.900 0.049 0.000 1.154 90 G CA 0.690 45.818 45.100 0.047 0.000 0.767 90 G HN 0.477 nan 8.290 nan 0.000 0.552 91 E N 0.445 120.663 120.200 0.031 0.000 2.106 91 E HA -0.023 4.326 4.350 -0.001 0.000 0.192 91 E C 2.631 179.257 176.600 0.043 0.000 0.984 91 E CA 0.345 56.764 56.400 0.030 0.000 0.806 91 E CB -0.225 29.482 29.700 0.012 0.000 0.750 91 E HN 0.525 nan 8.360 nan 0.000 0.458 92 I N 1.044 121.641 120.570 0.043 0.000 2.226 92 I HA -0.264 3.906 4.170 -0.001 0.000 0.245 92 I C 2.288 178.471 176.117 0.111 0.000 1.100 92 I CA 1.327 62.670 61.300 0.071 0.000 1.374 92 I CB -0.474 37.573 38.000 0.078 0.000 1.057 92 I HN 0.067 nan 8.210 nan 0.000 0.413 93 T N 0.562 115.189 114.554 0.123 0.000 2.684 93 T HA -0.106 4.243 4.350 -0.001 0.000 0.267 93 T C 1.109 175.889 174.700 0.133 0.000 1.036 93 T CA 0.849 63.031 62.100 0.137 0.000 1.148 93 T CB -0.384 68.558 68.868 0.124 0.000 0.863 93 T HN 0.237 nan 8.240 nan 0.000 0.436 97 T N 0.950 115.659 114.554 0.258 0.000 2.777 97 T HA -0.043 4.307 4.350 -0.001 0.000 0.266 97 T C 1.801 176.657 174.700 0.261 0.000 1.040 97 T CA 1.947 64.264 62.100 0.362 0.000 1.141 97 T CB -0.434 68.650 68.868 0.361 0.000 0.868 97 T HN 0.637 nan 8.240 nan 0.000 0.444 98 G N 1.095 109.988 108.800 0.155 0.000 2.418 98 G HA2 -0.034 3.926 3.960 -0.001 0.000 0.217 98 G HA3 -0.034 3.926 3.960 -0.001 0.000 0.217 98 G C 1.733 176.645 174.900 0.020 0.000 1.158 98 G CA 0.874 46.018 45.100 0.073 0.000 0.771 98 G HN 0.558 nan 8.290 nan 0.000 0.545 99 G N 0.986 109.800 108.800 0.022 0.000 2.408 99 G HA2 0.078 4.038 3.960 -0.001 0.000 0.217 99 G HA3 0.078 4.038 3.960 -0.001 0.000 0.217 99 G C 2.021 176.885 174.900 -0.060 0.000 1.150 99 G CA 1.474 46.566 45.100 -0.013 0.000 0.776 99 G HN 0.626 nan 8.290 nan 0.000 0.542 100 A N 0.807 123.562 122.820 -0.107 0.000 1.898 100 A HA 0.003 4.322 4.320 -0.001 0.000 0.216 100 A C 2.195 179.728 177.584 -0.086 0.000 1.181 100 A CA 2.095 53.957 52.037 -0.292 0.000 0.620 100 A CB -0.447 17.979 19.000 -0.957 0.000 0.819 100 A HN 0.399 nan 8.150 nan 0.000 0.442 101 K N -0.223 120.171 120.400 -0.011 0.000 2.044 101 K HA -0.275 4.045 4.320 -0.001 0.000 0.210 101 K C 2.014 178.490 176.600 -0.207 0.000 1.049 101 K CA 1.958 58.043 56.287 -0.336 0.000 0.927 101 K CB -0.289 31.927 32.500 -0.474 0.000 0.713 101 K HN 0.462 nan 8.250 nan 0.000 0.443 102 N N 0.615 119.244 118.700 -0.119 0.000 2.043 102 N HA -0.158 4.582 4.740 -0.001 0.000 0.193 102 N C 1.832 177.309 175.510 -0.055 0.000 1.037 102 N CA 1.638 54.640 53.050 -0.080 0.000 0.851 102 N CB -0.230 38.225 38.487 -0.054 0.000 1.027 102 N HN 0.194 nan 8.380 nan 0.000 0.422 103 L N 0.018 121.210 121.223 -0.051 0.000 2.012 103 L HA -0.164 4.176 4.340 -0.001 0.000 0.210 103 L C 2.350 179.213 176.870 -0.012 0.000 1.073 103 L CA 0.972 55.789 54.840 -0.038 0.000 0.748 103 L CB -0.542 41.483 42.059 -0.056 0.000 0.891 103 L HN 0.251 nan 8.230 nan 0.000 0.431 104 L N -0.536 120.698 121.223 0.019 0.000 2.083 104 L HA -0.143 4.196 4.340 -0.001 0.000 0.209 104 L C 2.659 179.606 176.870 0.129 0.000 1.083 104 L CA 1.321 56.236 54.840 0.124 0.000 0.752 104 L CB -1.059 41.187 42.059 0.312 0.000 0.899 104 L HN 0.329 nan 8.230 nan 0.000 0.433 105 G N -0.905 107.916 108.800 0.035 0.000 2.422 105 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.218 105 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.218 105 G C 1.475 176.382 174.900 0.013 0.000 1.146 105 G CA 0.370 45.471 45.100 0.002 0.000 0.769 105 G HN 0.407 nan 8.290 nan 0.000 0.547 106 Q N -0.112 119.690 119.800 0.004 0.000 2.226 106 Q HA -0.020 4.320 4.340 -0.001 0.000 0.204 106 Q C 1.754 177.764 176.000 0.017 0.000 0.975 106 Q CA 0.932 56.737 55.803 0.003 0.000 0.866 106 Q CB -0.026 28.708 28.738 -0.007 0.000 0.915 106 Q HN 0.379 nan 8.270 nan 0.000 0.440 107 K N -0.811 119.611 120.400 0.037 0.000 2.446 107 K HA 0.151 4.471 4.320 -0.001 0.000 0.203 107 K C 0.538 177.194 176.600 0.094 0.000 1.027 107 K CA 0.385 56.702 56.287 0.049 0.000 1.166 107 K CB 0.809 33.328 32.500 0.032 0.000 0.869 107 K HN 0.294 nan 8.250 nan 0.000 0.504 108 G N 1.299 110.152 108.800 0.088 0.000 2.162 108 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.260 108 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.260 108 G C -0.414 174.570 174.900 0.139 0.000 0.976 108 G CA 0.025 45.179 45.100 0.091 0.000 0.655 108 G HN 0.476 nan 8.290 nan 0.000 0.533 109 Y N 2.256 122.595 120.300 0.065 0.000 2.504 109 Y HA 0.519 5.068 4.550 -0.001 0.000 0.339 109 Y C 0.069 176.026 175.900 0.095 0.000 0.974 109 Y CA -0.393 57.767 58.100 0.099 0.000 1.232 109 Y CB 0.916 39.486 38.460 0.183 0.000 1.108 109 Y HN 0.114 nan 8.280 nan 0.000 0.509 110 E N 6.708 126.827 120.200 -0.135 0.000 2.227 110 E HA 0.471 4.821 4.350 -0.001 0.000 0.282 110 E C -1.081 175.501 176.600 -0.030 0.000 1.015 110 E CA -0.351 55.991 56.400 -0.098 0.000 0.823 110 E CB 1.315 30.960 29.700 -0.092 0.000 1.081 110 E HN 0.561 nan 8.360 nan 0.000 0.396 111 F N -0.964 118.970 119.950 -0.026 0.000 2.686 111 F HA 0.788 5.315 4.527 -0.000 0.000 0.311 111 F C -0.591 175.249 175.800 0.067 0.000 1.128 111 F CA -1.157 56.859 58.000 0.028 0.000 0.946 111 F CB 1.266 40.345 39.000 0.132 0.000 1.336 111 F HN 0.209 nan 8.300 nan 0.000 0.457 115 T N -0.242 114.347 114.554 0.057 0.000 2.908 115 T HA 0.778 5.127 4.350 -0.001 0.000 0.290 115 T C -2.833 171.894 174.700 0.045 0.000 1.034 115 T CA -1.438 60.692 62.100 0.051 0.000 1.010 115 T CB 1.313 70.203 68.868 0.037 0.000 1.068 115 T HN 0.460 nan 8.240 nan 0.000 0.481 119 V N 2.831 122.719 119.914 -0.044 0.000 2.481 119 V HA 0.752 4.872 4.120 -0.001 0.000 0.286 119 V C 0.335 176.361 176.094 -0.114 0.000 1.042 119 V CA -0.121 62.083 62.300 -0.160 0.000 0.928 119 V CB 1.848 33.454 31.823 -0.360 0.000 0.986 119 V HN 0.929 nan 8.190 nan 0.000 0.462 120 S N 3.082 118.720 115.700 -0.104 0.000 2.605 120 S HA 0.865 5.334 4.470 -0.001 0.000 0.308 120 S C -0.345 174.256 174.600 0.002 0.000 1.113 120 S CA 0.160 58.359 58.200 -0.000 0.000 1.049 120 S CB 1.101 64.310 63.200 0.014 0.000 1.001 120 S HN 1.419 nan 8.310 nan 0.000 0.480 121 G N 3.305 112.179 108.800 0.123 0.000 2.387 121 G HA2 0.290 4.249 3.960 -0.001 0.000 0.309 121 G HA3 0.290 4.249 3.960 -0.001 0.000 0.309 121 G C -1.514 173.534 174.900 0.247 0.000 1.641 121 G CA -0.843 44.344 45.100 0.145 0.000 0.904 121 G HN 0.686 nan 8.290 nan 0.000 0.661 122 Q N 0.592 120.474 119.800 0.136 0.000 2.289 122 Q HA 0.468 4.808 4.340 -0.001 0.000 0.273 122 Q C 1.382 177.435 176.000 0.088 0.000 1.029 122 Q CA 1.898 57.761 55.803 0.101 0.000 0.896 122 Q CB 0.670 29.446 28.738 0.064 0.000 1.182 122 Q HN 2.219 nan 8.270 nan 0.000 0.385 123 G N 3.332 112.155 108.800 0.038 0.000 2.249 123 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.273 123 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.273 123 G C -0.077 174.820 174.900 -0.004 0.000 1.036 123 G CA 0.543 45.639 45.100 -0.007 0.000 0.824 123 G HN 0.951 nan 8.290 nan 0.000 0.504 124 H N -0.760 118.323 119.070 0.023 0.000 2.546 124 H HA 0.712 5.268 4.556 -0.001 0.000 0.365 124 H C 0.394 175.718 175.328 -0.007 0.000 1.220 124 H CA 0.422 56.474 56.048 0.007 0.000 1.386 124 H CB 1.215 30.983 29.762 0.010 0.000 1.510 124 H HN 0.526 nan 8.280 nan 0.000 0.591 125 T N -0.032 114.588 114.554 0.109 0.000 2.916 125 T HA 0.554 4.904 4.350 -0.001 0.000 0.292 125 T C -0.351 174.406 174.700 0.096 0.000 1.055 125 T CA -1.057 61.055 62.100 0.021 0.000 1.009 125 T CB 1.668 70.512 68.868 -0.039 0.000 1.118 125 T HN 0.501 nan 8.240 nan 0.000 0.497 126 I N 1.742 122.340 120.570 0.047 0.000 2.465 126 I HA 0.567 4.737 4.170 -0.001 0.000 0.291 126 I C -0.063 176.076 176.117 0.037 0.000 1.014 126 I CA -0.718 60.606 61.300 0.040 0.000 1.093 126 I CB 1.591 39.625 38.000 0.056 0.000 1.267 126 I HN 0.860 nan 8.210 nan 0.000 0.431 127 S N 5.903 121.606 115.700 0.006 0.000 2.552 127 S HA 0.450 4.920 4.470 -0.001 0.000 0.314 127 S C -0.669 173.930 174.600 -0.001 0.000 1.099 127 S CA -0.506 57.713 58.200 0.032 0.000 1.070 127 S CB 0.521 63.719 63.200 -0.003 0.000 0.998 127 S HN 0.533 nan 8.310 nan 0.000 0.474 128 H N 4.276 123.300 119.070 -0.076 0.000 2.620 128 H HA 0.289 4.845 4.556 -0.001 0.000 0.313 128 H C 0.324 175.608 175.328 -0.075 0.000 1.075 128 H CA -0.580 55.414 56.048 -0.089 0.000 1.397 128 H CB 1.173 30.863 29.762 -0.121 0.000 1.446 128 H HN 0.529 nan 8.280 nan 0.000 0.493 129 K N 1.693 122.096 120.400 0.005 0.000 2.358 129 K HA 0.178 4.498 4.320 -0.001 0.000 0.200 129 K C 0.764 177.360 176.600 -0.007 0.000 1.030 129 K CA -0.300 55.983 56.287 -0.008 0.000 1.097 129 K CB 0.703 33.186 32.500 -0.027 0.000 0.862 129 K HN 0.545 nan 8.250 nan 0.000 0.534 130 A N 1.818 124.635 122.820 -0.004 0.000 2.547 130 A HA -0.090 4.229 4.320 -0.001 0.000 0.233 130 A C 0.518 178.100 177.584 -0.002 0.000 1.067 130 A CA 0.170 52.202 52.037 -0.008 0.000 0.763 130 A CB -0.176 18.813 19.000 -0.017 0.000 1.007 130 A HN 0.248 nan 8.150 nan 0.000 0.506 131 N N 1.000 119.701 118.700 0.002 0.000 2.807 131 N HA 0.489 5.228 4.740 -0.001 0.000 0.259 131 N C 0.096 175.611 175.510 0.009 0.000 1.149 131 N CA 0.524 53.576 53.050 0.004 0.000 1.042 131 N CB -0.220 38.270 38.487 0.005 0.000 1.367 131 N HN 1.346 nan 8.380 nan 0.000 0.516 132 G N 0.018 108.820 108.800 0.004 0.000 2.489 132 G HA2 0.316 4.275 3.960 -0.001 0.000 0.305 132 G HA3 0.316 4.275 3.960 -0.001 0.000 0.305 132 G C -0.887 174.010 174.900 -0.004 0.000 1.311 132 G CA -0.582 44.523 45.100 0.009 0.000 0.813 132 G HN 0.471 nan 8.290 nan 0.000 0.480 133 T N 1.101 115.655 114.554 0.001 0.000 2.901 133 T HA 0.447 4.797 4.350 -0.001 0.000 0.301 133 T C -0.115 174.557 174.700 -0.047 0.000 1.012 133 T CA 0.204 62.298 62.100 -0.011 0.000 1.135 133 T CB 0.895 69.770 68.868 0.012 0.000 0.936 133 T HN 0.348 nan 8.240 nan 0.000 0.539 134 K N 2.801 123.158 120.400 -0.070 0.000 2.240 134 K HA 0.525 4.844 4.320 -0.001 0.000 0.271 134 K C -0.539 175.988 176.600 -0.122 0.000 1.018 134 K CA -0.187 56.016 56.287 -0.140 0.000 0.874 134 K CB 0.937 33.353 32.500 -0.139 0.000 1.098 134 K HN 0.503 nan 8.250 nan 0.000 0.458 135 I N 4.668 125.150 120.570 -0.147 0.000 2.362 135 I HA 0.454 4.624 4.170 -0.001 0.000 0.289 135 I C -0.332 175.713 176.117 -0.120 0.000 0.994 135 I CA -0.779 60.467 61.300 -0.090 0.000 1.158 135 I CB 1.152 39.135 38.000 -0.029 0.000 1.315 135 I HN 0.554 nan 8.210 nan 0.000 0.451 139 F N 0.314 120.083 119.950 -0.301 0.000 2.556 139 F HA 0.603 5.130 4.527 -0.001 0.000 0.314 139 F C 0.782 176.473 175.800 -0.182 0.000 1.106 139 F CA -0.143 57.751 58.000 -0.178 0.000 0.911 139 F CB 2.567 41.489 39.000 -0.130 0.000 1.190 139 F HN 0.428 nan 8.300 nan 0.000 0.448 140 T N -0.882 113.711 114.554 0.065 0.000 2.932 140 T HA 0.901 5.251 4.350 -0.001 0.000 0.289 140 T C -0.430 174.310 174.700 0.067 0.000 1.039 140 T CA -0.615 61.497 62.100 0.020 0.000 1.024 140 T CB 1.883 70.743 68.868 -0.014 0.000 1.090 140 T HN 0.981 nan 8.240 nan 0.000 0.496 141 S N -0.197 115.534 115.700 0.052 0.000 2.645 141 S HA 0.342 4.811 4.470 -0.001 0.000 0.268 141 S C 0.869 175.468 174.600 -0.002 0.000 1.110 141 S CA -0.147 58.094 58.200 0.068 0.000 0.823 141 S CB 0.494 63.801 63.200 0.178 0.000 1.091 141 S HN 1.415 nan 8.310 nan 0.000 0.466 142 S N 0.027 115.653 115.700 -0.123 0.000 2.447 142 S HA -0.037 4.433 4.470 -0.001 0.000 0.233 142 S C 1.188 175.603 174.600 -0.308 0.000 1.006 142 S CA 0.884 58.927 58.200 -0.262 0.000 0.957 142 S CB -0.990 61.975 63.200 -0.392 0.000 0.773 142 S HN 0.745 nan 8.310 nan 0.000 0.507 143 Y N 2.638 122.948 120.300 0.017 0.000 2.544 143 Y HA 0.426 4.976 4.550 -0.001 0.000 0.286 143 Y C 1.746 177.662 175.900 0.026 0.000 1.141 143 Y CA 0.060 58.172 58.100 0.020 0.000 1.299 143 Y CB -0.422 38.050 38.460 0.021 0.000 1.030 143 Y HN 0.598 nan 8.280 nan 0.000 0.543 144 G N -0.792 108.089 108.800 0.135 0.000 2.316 144 G HA2 0.015 3.975 3.960 -0.001 0.000 0.349 144 G HA3 0.015 3.975 3.960 -0.001 0.000 0.349 144 G C -0.996 173.944 174.900 0.067 0.000 1.274 144 G CA -0.724 44.430 45.100 0.089 0.000 1.018 144 G HN -0.082 nan 8.290 nan 0.000 0.486 145 T N 0.382 114.947 114.554 0.020 0.000 2.888 145 T HA 0.851 5.200 4.350 -0.001 0.000 0.284 145 T C 0.340 174.944 174.700 -0.160 0.000 1.017 145 T CA 0.525 62.557 62.100 -0.113 0.000 1.022 145 T CB 1.586 70.330 68.868 -0.207 0.000 1.013 145 T HN 1.847 nan 8.240 nan 0.000 0.465 146 A N 1.917 124.562 122.820 -0.292 0.000 2.430 146 A HA 0.947 5.266 4.320 -0.001 0.000 0.300 146 A C -1.642 175.631 177.584 -0.519 0.000 1.124 146 A CA -0.799 51.030 52.037 -0.347 0.000 0.766 146 A CB 1.117 19.891 19.000 -0.377 0.000 1.328 146 A HN 0.704 nan 8.150 nan 0.000 0.424 147 F N -0.205 119.715 119.950 -0.051 0.000 2.569 147 F HA 0.584 5.111 4.527 -0.000 0.000 0.312 147 F C -0.270 175.530 175.800 0.001 0.000 1.109 147 F CA -0.315 57.716 58.000 0.052 0.000 0.919 147 F CB 2.025 41.016 39.000 -0.016 0.000 1.211 147 F HN 0.345 nan 8.300 nan 0.000 0.446 148 I N 1.975 122.729 120.570 0.306 0.000 2.377 148 I HA 0.378 4.547 4.170 -0.001 0.000 0.293 148 I C -0.675 175.480 176.117 0.063 0.000 0.987 148 I CA -0.473 60.918 61.300 0.152 0.000 1.185 148 I CB 1.985 40.110 38.000 0.208 0.000 1.341 148 I HN 0.634 nan 8.210 nan 0.000 0.455 149 E N 6.165 126.331 120.200 -0.057 0.000 2.234 149 E HA 0.619 4.969 4.350 -0.001 0.000 0.266 149 E C -1.543 174.809 176.600 -0.413 0.000 0.877 149 E CA -0.733 55.520 56.400 -0.245 0.000 0.758 149 E CB 2.207 31.711 29.700 -0.327 0.000 1.170 149 E HN 0.422 nan 8.360 nan 0.000 0.415 150 V N 0.786 120.413 119.914 -0.478 0.000 2.823 150 V HA 0.774 4.893 4.120 -0.001 0.000 0.312 150 V C -0.820 174.945 176.094 -0.548 0.000 1.072 150 V CA -0.927 61.020 62.300 -0.588 0.000 0.937 150 V CB 1.393 32.811 31.823 -0.674 0.000 1.013 150 V HN 0.811 nan 8.190 nan 0.000 0.430 151 C N 4.541 123.477 119.300 -0.607 0.000 2.608 151 C HA 0.883 5.342 4.460 -0.001 0.000 0.325 151 C C -1.388 173.266 174.990 -0.559 0.000 1.147 151 C CA -0.339 58.440 59.018 -0.399 0.000 1.359 151 C CB 0.747 28.363 27.740 -0.208 0.000 1.912 151 C HN 0.854 nan 8.230 nan 0.000 0.466 152 F N 3.266 123.154 119.950 -0.103 0.000 2.565 152 F HA 0.543 5.070 4.527 -0.000 0.000 0.313 152 F C 0.396 176.158 175.800 -0.063 0.000 1.091 152 F CA -0.467 57.482 58.000 -0.085 0.000 0.915 152 F CB 1.628 40.558 39.000 -0.116 0.000 1.208 152 F HN 0.572 nan 8.300 nan 0.000 0.453 153 E N 0.000 120.302 120.200 0.170 0.000 2.725 153 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 153 E CA 0.000 56.455 56.400 0.092 0.000 0.976 153 E CB 0.000 29.735 29.700 0.059 0.000 0.812 153 E HN 0.000 nan 8.360 nan 0.000 0.440