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 2fsa_1_A DATA FIRST_RESID 6 DATA SEQUENCE DTKLYCICKT PYDESKFYIG CDRCQNWYHG RCVGILQSEA ELIDEYVCPQ DATA SEQUENCE CQSTEDAXTV LTPLTEKDYE GLKRVLRSLQ AHKXAWPFLE PVDPNDAPDY DATA SEQUENCE YGVIKEPXDL ATXEERVQRR YYEKLTEFVA DXTKIFDNCR YYNPSDSPFY DATA SEQUENCE QCAEVLESFF VQKLKGFK 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.322 176.300 0.037 0.000 2.045 6 D CA 0.000 54.020 54.000 0.033 0.000 0.868 6 D CB 0.000 40.840 40.800 0.067 0.000 0.688 7 T N 0.253 114.805 114.554 -0.003 0.000 3.054 7 T HA 0.200 4.551 4.350 0.002 0.000 0.255 7 T C 0.870 175.531 174.700 -0.065 0.000 1.035 7 T CA -0.263 61.829 62.100 -0.014 0.000 0.941 7 T CB 0.337 69.195 68.868 -0.016 0.000 1.026 7 T HN 0.226 nan 8.240 nan 0.000 0.533 8 K N 1.884 122.202 120.400 -0.138 0.000 2.401 8 K HA 0.259 4.581 4.320 0.002 0.000 0.278 8 K C -0.580 175.781 176.600 -0.399 0.000 1.018 8 K CA -0.394 55.698 56.287 -0.325 0.000 0.981 8 K CB 0.286 32.455 32.500 -0.552 0.000 0.933 8 K HN 0.328 nan 8.250 nan 0.000 0.477 9 L N 5.935 126.968 121.223 -0.317 0.000 2.261 9 L HA 0.247 4.588 4.340 0.002 0.000 0.289 9 L C -0.537 176.172 176.870 -0.268 0.000 1.059 9 L CA -0.735 53.997 54.840 -0.181 0.000 0.816 9 L CB 0.121 42.136 42.059 -0.073 0.000 1.191 9 L HN 0.610 nan 8.230 nan 0.000 0.431 10 Y N 1.365 121.664 120.300 -0.002 0.000 2.408 10 Y HA 0.432 4.984 4.550 0.002 0.000 0.324 10 Y C 0.957 176.797 175.900 -0.101 0.000 1.302 10 Y CA -0.201 57.864 58.100 -0.059 0.000 1.384 10 Y CB 0.919 39.362 38.460 -0.030 0.000 1.367 10 Y HN 0.729 nan 8.280 nan 0.000 0.525 11 C N 0.280 119.527 119.300 -0.089 0.000 0.168 11 C HA -0.265 4.196 4.460 0.002 0.000 0.017 11 C C 1.906 176.943 174.990 0.078 0.000 0.171 11 C CA -0.064 58.860 59.018 -0.157 0.000 0.499 11 C CB -1.410 26.301 27.740 -0.049 0.000 3.212 11 C HN 0.963 nan 8.230 nan 0.000 1.118 12 I N 0.683 121.424 120.570 0.285 0.000 2.617 12 I HA 0.060 4.232 4.170 0.002 0.000 0.256 12 I C 1.892 178.106 176.117 0.161 0.000 1.167 12 I CA 1.944 63.389 61.300 0.242 0.000 1.469 12 I CB -0.956 37.191 38.000 0.244 0.000 1.098 12 I HN 0.886 nan 8.210 nan 0.000 0.436 13 C N 0.304 119.709 119.300 0.175 0.000 2.522 13 C HA 0.214 4.676 4.460 0.002 0.000 0.271 13 C C 1.125 176.191 174.990 0.125 0.000 1.425 13 C CA -0.794 58.315 59.018 0.152 0.000 1.751 13 C CB -1.332 26.525 27.740 0.194 0.000 1.775 13 C HN 0.515 nan 8.230 nan 0.000 0.557 14 K N 2.410 122.876 120.400 0.111 0.000 3.974 14 K HA -0.148 4.174 4.320 0.002 0.000 0.280 14 K C 0.144 176.799 176.600 0.091 0.000 0.949 14 K CA 1.660 57.991 56.287 0.073 0.000 0.817 14 K CB -2.080 30.448 32.500 0.047 0.000 1.535 14 K HN 0.955 nan 8.250 nan 0.000 0.444 15 T N -2.209 112.432 114.554 0.144 0.000 2.916 15 T HA 0.687 5.038 4.350 0.002 0.000 0.292 15 T C -2.838 171.987 174.700 0.209 0.000 1.055 15 T CA -2.306 59.896 62.100 0.170 0.000 1.009 15 T CB 2.981 71.988 68.868 0.231 0.000 1.118 15 T HN -0.182 nan 8.240 nan 0.000 0.497 16 P HA 0.165 nan 4.420 nan 0.000 0.272 16 P C -0.917 176.574 177.300 0.319 0.000 1.230 16 P CA -0.486 62.742 63.100 0.213 0.000 0.788 16 P CB 0.084 31.862 31.700 0.129 0.000 0.949 17 Y N 1.958 122.384 120.300 0.209 0.000 2.717 17 Y HA 0.069 4.620 4.550 0.002 0.000 0.330 17 Y C 0.164 176.117 175.900 0.088 0.000 1.217 17 Y CA 0.196 58.320 58.100 0.040 0.000 1.506 17 Y CB -0.201 38.148 38.460 -0.185 0.000 1.268 17 Y HN 0.241 nan 8.280 nan 0.000 0.561 18 D N 5.925 126.079 120.400 -0.410 0.000 2.461 18 D HA 0.138 4.780 4.640 0.002 0.000 0.240 18 D C 0.345 176.235 176.300 -0.683 0.000 1.094 18 D CA -0.254 53.529 54.000 -0.362 0.000 0.868 18 D CB 0.726 41.524 40.800 -0.004 0.000 1.062 18 D HN 0.822 nan 8.370 nan 0.000 0.530 19 E N 1.056 120.765 120.200 -0.819 0.000 2.273 19 E HA -0.171 4.180 4.350 0.002 0.000 0.198 19 E C 1.477 177.989 176.600 -0.147 0.000 1.002 19 E CA 1.009 57.107 56.400 -0.503 0.000 0.828 19 E CB 0.194 29.773 29.700 -0.202 0.000 0.747 19 E HN 0.474 nan 8.360 nan 0.000 0.491 20 S N 0.158 115.793 115.700 -0.108 0.000 2.527 20 S HA 0.037 4.508 4.470 0.002 0.000 0.222 20 S C 0.676 175.291 174.600 0.026 0.000 0.985 20 S CA 0.064 58.249 58.200 -0.024 0.000 0.921 20 S CB 0.151 63.331 63.200 -0.033 0.000 0.772 20 S HN -0.007 nan 8.310 nan 0.000 0.529 21 K N 0.832 121.267 120.400 0.059 0.000 2.118 21 K HA 0.426 4.747 4.320 0.002 0.000 0.254 21 K C -1.068 175.667 176.600 0.226 0.000 0.961 21 K CA -0.910 55.430 56.287 0.089 0.000 0.876 21 K CB 0.974 33.458 32.500 -0.027 0.000 1.077 21 K HN 0.236 nan 8.250 nan 0.000 0.440 22 F N 2.743 122.710 119.950 0.029 0.000 2.438 22 F HA 0.268 4.796 4.527 0.002 0.000 0.356 22 F C -1.149 174.687 175.800 0.059 0.000 1.099 22 F CA -0.217 57.838 58.000 0.092 0.000 1.185 22 F CB 0.250 39.273 39.000 0.039 0.000 1.115 22 F HN 0.324 nan 8.300 nan 0.000 0.526 23 Y N 6.542 126.474 120.300 -0.614 0.000 2.485 23 Y HA 0.582 5.133 4.550 0.002 0.000 0.345 23 Y C -0.496 175.059 175.900 -0.575 0.000 0.998 23 Y CA -1.159 56.636 58.100 -0.508 0.000 1.059 23 Y CB 1.826 40.214 38.460 -0.120 0.000 1.234 23 Y HN 0.617 nan 8.280 nan 0.000 0.461 24 I N 1.268 121.742 120.570 -0.160 0.000 2.509 24 I HA 0.776 4.947 4.170 0.002 0.000 0.293 24 I C -0.187 175.961 176.117 0.052 0.000 1.020 24 I CA -0.546 60.694 61.300 -0.101 0.000 1.088 24 I CB 1.516 39.274 38.000 -0.403 0.000 1.267 24 I HN 0.758 nan 8.210 nan 0.000 0.430 25 G N 5.739 114.413 108.800 -0.210 0.000 2.356 25 G HA2 0.376 4.337 3.960 0.002 0.000 0.298 25 G HA3 0.376 4.337 3.960 0.002 0.000 0.298 25 G C -0.977 173.821 174.900 -0.170 0.000 1.145 25 G CA -0.400 44.239 45.100 -0.767 0.000 0.850 25 G HN 0.729 nan 8.290 nan 0.000 0.487 26 C N 2.863 122.123 119.300 -0.066 0.000 2.394 26 C HA 0.320 4.782 4.460 0.002 0.000 0.362 26 C C 1.206 176.140 174.990 -0.093 0.000 1.268 26 C CA -0.760 58.288 59.018 0.049 0.000 1.828 26 C CB -0.130 27.667 27.740 0.095 0.000 2.442 26 C HN 0.805 nan 8.230 nan 0.000 0.549 27 D N 2.855 123.210 120.400 -0.075 0.000 2.348 27 D HA -0.056 4.586 4.640 0.002 0.000 0.216 27 D C 1.991 178.247 176.300 -0.073 0.000 0.970 27 D CA 0.782 54.735 54.000 -0.079 0.000 0.889 27 D CB 0.100 40.870 40.800 -0.049 0.000 0.912 27 D HN 0.576 nan 8.370 nan 0.000 0.524 28 R N 0.642 121.092 120.500 -0.082 0.000 2.057 28 R HA -0.021 4.320 4.340 0.002 0.000 0.224 28 R C 2.357 178.630 176.300 -0.043 0.000 1.136 28 R CA 1.136 57.196 56.100 -0.067 0.000 0.968 28 R CB -0.703 29.545 30.300 -0.087 0.000 0.863 28 R HN 0.318 nan 8.270 nan 0.000 0.433 29 C N -0.909 118.375 119.300 -0.027 0.000 2.780 29 C HA 0.329 4.791 4.460 0.002 0.000 0.267 29 C C 0.232 175.212 174.990 -0.016 0.000 1.266 29 C CA -0.430 58.587 59.018 -0.000 0.000 1.709 29 C CB 0.387 28.156 27.740 0.048 0.000 1.975 29 C HN 0.524 nan 8.230 nan 0.000 0.582 30 Q N 0.966 120.727 119.800 -0.065 0.000 2.489 30 Q HA -0.188 4.153 4.340 0.002 0.000 0.259 30 Q C -0.348 175.544 176.000 -0.179 0.000 0.934 30 Q CA 1.323 57.040 55.803 -0.143 0.000 1.131 30 Q CB -2.228 26.470 28.738 -0.066 0.000 1.472 30 Q HN 0.859 nan 8.270 nan 0.000 0.560 31 N N -0.692 117.943 118.700 -0.109 0.000 2.447 31 N HA 0.486 5.227 4.740 0.002 0.000 0.271 31 N C -0.913 174.400 175.510 -0.328 0.000 1.226 31 N CA -0.007 52.986 53.050 -0.094 0.000 0.980 31 N CB 0.532 38.964 38.487 -0.093 0.000 1.206 31 N HN 0.118 nan 8.380 nan 0.000 0.558 32 W N 0.490 121.672 121.300 -0.198 0.000 2.702 32 W HA 0.447 5.108 4.660 0.002 0.000 0.331 32 W C -0.960 175.316 176.519 -0.405 0.000 1.049 32 W CA -0.402 56.819 57.345 -0.208 0.000 1.230 32 W CB 0.904 30.128 29.460 -0.394 0.000 1.408 32 W HN 0.288 nan 8.180 nan 0.000 0.492 33 Y N 0.546 121.029 120.300 0.305 0.000 2.462 33 Y HA 0.326 4.877 4.550 0.002 0.000 0.346 33 Y C 0.109 175.962 175.900 -0.078 0.000 0.976 33 Y CA -1.465 56.710 58.100 0.124 0.000 1.044 33 Y CB 1.272 39.794 38.460 0.105 0.000 1.230 33 Y HN 0.335 nan 8.280 nan 0.000 0.455 34 H N 0.743 119.771 119.070 -0.071 0.000 2.964 34 H HA 0.082 4.639 4.556 0.002 0.000 0.328 34 H C 1.204 176.439 175.328 -0.154 0.000 1.030 34 H CA 0.624 56.438 56.048 -0.391 0.000 1.445 34 H CB 1.065 30.655 29.762 -0.286 0.000 1.449 34 H HN 1.050 nan 8.280 nan 0.000 0.581 35 G N 3.090 111.839 108.800 -0.085 0.000 2.469 35 G HA2 -0.360 3.601 3.960 0.002 0.000 0.219 35 G HA3 -0.360 3.601 3.960 0.002 0.000 0.219 35 G C 1.701 176.694 174.900 0.155 0.000 1.150 35 G CA 0.974 46.146 45.100 0.119 0.000 0.763 35 G HN 0.634 nan 8.290 nan 0.000 0.561 36 R N -0.494 120.086 120.500 0.133 0.000 2.096 36 R HA -0.067 4.274 4.340 0.002 0.000 0.235 36 R C 2.420 178.772 176.300 0.085 0.000 1.127 36 R CA 1.646 57.797 56.100 0.085 0.000 0.968 36 R CB -0.635 29.684 30.300 0.032 0.000 0.861 36 R HN 0.361 nan 8.270 nan 0.000 0.440 37 C N -0.212 119.160 119.300 0.121 0.000 2.432 37 C HA 0.015 4.476 4.460 0.002 0.000 0.282 37 C C 2.028 177.092 174.990 0.123 0.000 1.388 37 C CA 0.618 59.720 59.018 0.140 0.000 1.777 37 C CB -0.291 27.585 27.740 0.226 0.000 1.882 37 C HN 0.582 nan 8.230 nan 0.000 0.520 38 V N -2.005 117.979 119.914 0.118 0.000 3.319 38 V HA 0.564 4.685 4.120 0.002 0.000 0.317 38 V C 1.151 177.298 176.094 0.087 0.000 1.411 38 V CA 0.603 62.955 62.300 0.087 0.000 1.112 38 V CB -0.839 31.034 31.823 0.083 0.000 1.031 38 V HN 0.496 nan 8.190 nan 0.000 0.448 39 G N 1.337 110.187 108.800 0.083 0.000 2.176 39 G HA2 -0.194 3.768 3.960 0.002 0.000 0.252 39 G HA3 -0.194 3.768 3.960 0.002 0.000 0.252 39 G C -0.180 174.769 174.900 0.082 0.000 1.024 39 G CA 0.494 45.638 45.100 0.073 0.000 0.755 39 G HN 0.507 nan 8.290 nan 0.000 0.507 40 I N 0.700 121.332 120.570 0.103 0.000 2.378 40 I HA 0.449 4.620 4.170 0.002 0.000 0.291 40 I C 0.817 177.041 176.117 0.180 0.000 0.992 40 I CA -1.035 60.333 61.300 0.113 0.000 1.154 40 I CB 1.419 39.451 38.000 0.053 0.000 1.315 40 I HN -0.018 nan 8.210 nan 0.000 0.448 41 L N 5.221 126.493 121.223 0.080 0.000 2.334 41 L HA 0.281 4.622 4.340 0.002 0.000 0.277 41 L C 1.592 178.345 176.870 -0.196 0.000 1.075 41 L CA -0.276 54.551 54.840 -0.022 0.000 0.804 41 L CB 1.159 43.191 42.059 -0.046 0.000 1.174 41 L HN 0.651 nan 8.230 nan 0.000 0.438 42 Q N 1.299 120.722 119.800 -0.627 0.000 2.112 42 Q HA -0.229 4.113 4.340 0.002 0.000 0.206 42 Q C 2.009 177.745 176.000 -0.440 0.000 0.987 42 Q CA 2.383 57.513 55.803 -1.122 0.000 0.858 42 Q CB 0.146 28.128 28.738 -1.261 0.000 0.905 42 Q HN 0.906 nan 8.270 nan 0.000 0.420 43 S N -0.326 115.215 115.700 -0.265 0.000 2.383 43 S HA -0.214 4.257 4.470 0.002 0.000 0.227 43 S C 1.806 176.355 174.600 -0.085 0.000 1.026 43 S CA 1.266 59.382 58.200 -0.140 0.000 0.981 43 S CB -0.342 62.798 63.200 -0.100 0.000 0.818 43 S HN 0.544 nan 8.310 nan 0.000 0.472 44 E N 1.792 121.947 120.200 -0.075 0.000 2.106 44 E HA -0.078 4.273 4.350 0.002 0.000 0.192 44 E C 2.165 178.768 176.600 0.005 0.000 0.984 44 E CA 0.881 57.268 56.400 -0.021 0.000 0.806 44 E CB -0.505 29.193 29.700 -0.003 0.000 0.750 44 E HN 0.654 nan 8.360 nan 0.000 0.458 45 A N 1.290 124.119 122.820 0.016 0.000 1.986 45 A HA -0.251 4.071 4.320 0.002 0.000 0.220 45 A C 1.847 179.465 177.584 0.058 0.000 1.171 45 A CA 1.713 53.794 52.037 0.074 0.000 0.640 45 A CB -0.561 18.573 19.000 0.225 0.000 0.811 45 A HN 0.383 nan 8.150 nan 0.000 0.451 46 E N -0.428 119.788 120.200 0.026 0.000 2.160 46 E HA -0.155 4.197 4.350 0.002 0.000 0.195 46 E C 1.371 177.989 176.600 0.029 0.000 0.991 46 E CA 1.118 57.534 56.400 0.026 0.000 0.810 46 E CB -0.250 29.452 29.700 0.003 0.000 0.742 46 E HN 0.661 nan 8.360 nan 0.000 0.466 47 L N 0.880 122.118 121.223 0.026 0.000 2.591 47 L HA 0.163 4.504 4.340 0.002 0.000 0.228 47 L C 0.551 177.445 176.870 0.040 0.000 1.133 47 L CA -0.142 54.715 54.840 0.027 0.000 0.880 47 L CB 0.199 42.270 42.059 0.020 0.000 1.033 47 L HN 0.015 nan 8.230 nan 0.000 0.450 48 I N -0.491 120.112 120.570 0.054 0.000 2.353 48 I HA 0.091 4.262 4.170 0.002 0.000 0.293 48 I C 0.747 176.908 176.117 0.074 0.000 0.992 48 I CA -0.152 61.194 61.300 0.075 0.000 1.268 48 I CB 1.590 39.653 38.000 0.104 0.000 1.387 48 I HN -0.016 nan 8.210 nan 0.000 0.478 49 D N 4.208 124.649 120.400 0.068 0.000 2.267 49 D HA -0.011 4.631 4.640 0.002 0.000 0.258 49 D C 0.401 176.743 176.300 0.070 0.000 1.207 49 D CA 0.579 54.613 54.000 0.056 0.000 0.954 49 D CB 0.357 41.179 40.800 0.037 0.000 0.975 49 D HN 0.580 nan 8.370 nan 0.000 0.371 50 E N -0.502 119.732 120.200 0.057 0.000 2.283 50 E HA 0.085 4.436 4.350 0.002 0.000 0.278 50 E C -1.331 175.326 176.600 0.095 0.000 1.027 50 E CA -0.374 56.058 56.400 0.053 0.000 0.843 50 E CB 0.697 30.402 29.700 0.010 0.000 1.062 50 E HN 0.141 nan 8.360 nan 0.000 0.401 51 Y N 3.922 124.203 120.300 -0.033 0.000 2.377 51 Y HA 0.437 4.988 4.550 0.002 0.000 0.339 51 Y C -1.409 174.454 175.900 -0.062 0.000 1.011 51 Y CA -0.753 57.324 58.100 -0.039 0.000 1.093 51 Y CB 1.321 39.762 38.460 -0.030 0.000 1.201 51 Y HN 0.249 nan 8.280 nan 0.000 0.455 52 V N 6.290 125.627 119.914 -0.962 0.000 2.483 52 V HA 0.261 4.382 4.120 0.002 0.000 0.297 52 V C -0.044 175.397 176.094 -1.089 0.000 1.027 52 V CA -1.218 60.633 62.300 -0.748 0.000 0.855 52 V CB 0.773 32.366 31.823 -0.382 0.000 0.995 52 V HN 1.088 nan 8.190 nan 0.000 0.424 53 C N 4.390 123.202 119.300 -0.814 0.000 2.705 53 C HA 0.338 4.799 4.460 0.002 0.000 0.382 53 C C -0.550 174.202 174.990 -0.398 0.000 1.322 53 C CA -0.794 57.846 59.018 -0.629 0.000 2.290 53 C CB 0.462 27.745 27.740 -0.761 0.000 2.650 53 C HN 0.712 nan 8.230 nan 0.000 0.695 54 P HA -0.138 nan 4.420 nan 0.000 0.216 54 P C 1.739 178.957 177.300 -0.136 0.000 1.153 54 P CA 1.921 64.922 63.100 -0.165 0.000 0.858 54 P CB -0.085 31.552 31.700 -0.106 0.000 0.789 55 Q N -1.563 118.153 119.800 -0.139 0.000 2.079 55 Q HA -0.144 4.197 4.340 0.002 0.000 0.200 55 Q C 2.226 178.180 176.000 -0.077 0.000 0.974 55 Q CA 1.429 57.188 55.803 -0.074 0.000 0.840 55 Q CB -0.795 27.928 28.738 -0.026 0.000 0.898 55 Q HN 0.259 nan 8.270 nan 0.000 0.430 56 C N 0.171 119.403 119.300 -0.114 0.000 2.440 56 C HA -0.106 4.355 4.460 0.002 0.000 0.278 56 C C 2.647 177.573 174.990 -0.108 0.000 1.295 56 C CA 0.777 59.734 59.018 -0.102 0.000 1.738 56 C CB -0.586 27.078 27.740 -0.126 0.000 1.987 56 C HN 0.517 nan 8.230 nan 0.000 0.492 57 Q N 1.138 120.854 119.800 -0.139 0.000 2.124 57 Q HA -0.134 4.208 4.340 0.002 0.000 0.202 57 Q C 2.341 178.294 176.000 -0.079 0.000 0.977 57 Q CA 2.120 57.852 55.803 -0.118 0.000 0.850 57 Q CB -0.553 28.104 28.738 -0.135 0.000 0.901 57 Q HN 0.600 nan 8.270 nan 0.000 0.429 58 S N -1.525 114.133 115.700 -0.070 0.000 2.368 58 S HA -0.127 4.344 4.470 0.002 0.000 0.224 58 S C 1.817 176.394 174.600 -0.038 0.000 1.029 58 S CA 1.663 59.835 58.200 -0.047 0.000 0.988 58 S CB -0.483 62.694 63.200 -0.038 0.000 0.838 58 S HN 0.590 nan 8.310 nan 0.000 0.462 59 T N 1.957 116.487 114.554 -0.039 0.000 2.746 59 T HA -0.043 4.309 4.350 0.002 0.000 0.267 59 T C 1.673 176.355 174.700 -0.030 0.000 1.039 59 T CA 1.433 63.515 62.100 -0.029 0.000 1.142 59 T CB -0.346 68.506 68.868 -0.027 0.000 0.866 59 T HN 0.534 nan 8.240 nan 0.000 0.444 60 E N 0.737 120.912 120.200 -0.041 0.000 2.110 60 E HA -0.150 4.201 4.350 0.002 0.000 0.193 60 E C 1.992 178.574 176.600 -0.031 0.000 0.988 60 E CA 1.083 57.459 56.400 -0.039 0.000 0.804 60 E CB -0.077 29.591 29.700 -0.054 0.000 0.745 60 E HN 0.458 nan 8.360 nan 0.000 0.458 61 D N 0.809 121.189 120.400 -0.034 0.000 2.117 61 D HA -0.065 4.576 4.640 0.002 0.000 0.198 61 D C 0.949 177.238 176.300 -0.017 0.000 0.982 61 D CA 0.805 54.789 54.000 -0.027 0.000 0.828 61 D CB -0.261 40.521 40.800 -0.030 0.000 0.967 61 D HN 0.093 nan 8.370 nan 0.000 0.464 65 V N 0.938 120.867 119.914 0.025 0.000 3.541 65 V HA 0.499 4.621 4.120 0.002 0.000 0.267 65 V C 1.894 178.007 176.094 0.031 0.000 1.213 65 V CA 0.681 62.998 62.300 0.028 0.000 1.149 65 V CB -0.838 30.996 31.823 0.019 0.000 0.822 65 V HN 0.526 nan 8.190 nan 0.000 0.462 66 L N 1.049 122.288 121.223 0.026 0.000 2.556 66 L HA 0.233 4.574 4.340 0.002 0.000 0.226 66 L C 1.446 178.333 176.870 0.028 0.000 1.089 66 L CA 0.616 55.472 54.840 0.026 0.000 0.864 66 L CB -0.143 41.926 42.059 0.017 0.000 1.067 66 L HN 0.477 nan 8.230 nan 0.000 0.477 67 T N -1.787 112.783 114.554 0.028 0.000 2.860 67 T HA 0.287 4.639 4.350 0.002 0.000 0.299 67 T C -2.439 172.287 174.700 0.043 0.000 1.045 67 T CA -1.523 60.594 62.100 0.028 0.000 1.071 67 T CB 0.540 69.420 68.868 0.020 0.000 0.985 67 T HN -0.197 nan 8.240 nan 0.000 0.537 68 P HA 0.192 nan 4.420 nan 0.000 0.266 68 P C -0.432 176.917 177.300 0.082 0.000 1.195 68 P CA -0.267 62.870 63.100 0.062 0.000 0.768 68 P CB 0.288 32.017 31.700 0.048 0.000 0.838 69 L N 2.542 123.842 121.223 0.129 0.000 2.331 69 L HA 0.261 4.602 4.340 0.002 0.000 0.278 69 L C 1.335 178.321 176.870 0.193 0.000 1.106 69 L CA -0.147 54.791 54.840 0.163 0.000 0.824 69 L CB 0.412 42.598 42.059 0.212 0.000 1.142 69 L HN 0.453 nan 8.230 nan 0.000 0.443 70 T N -1.810 112.830 114.554 0.143 0.000 2.897 70 T HA 0.216 4.567 4.350 0.002 0.000 0.278 70 T C 0.921 175.723 174.700 0.171 0.000 0.981 70 T CA -0.849 61.318 62.100 0.112 0.000 0.973 70 T CB 1.464 70.357 68.868 0.041 0.000 1.092 70 T HN 0.461 nan 8.240 nan 0.000 0.543 71 E N 0.181 120.441 120.200 0.100 0.000 2.153 71 E HA -0.084 4.267 4.350 0.002 0.000 0.194 71 E C 2.022 178.685 176.600 0.106 0.000 0.988 71 E CA 0.907 57.368 56.400 0.102 0.000 0.811 71 E CB -0.089 29.632 29.700 0.036 0.000 0.746 71 E HN 0.488 nan 8.360 nan 0.000 0.466 72 K N 0.889 121.315 120.400 0.043 0.000 2.097 72 K HA -0.099 4.222 4.320 0.002 0.000 0.205 72 K C 1.649 178.225 176.600 -0.040 0.000 1.050 72 K CA 0.770 57.051 56.287 -0.009 0.000 0.938 72 K CB -0.282 32.184 32.500 -0.056 0.000 0.718 72 K HN 0.120 nan 8.250 nan 0.000 0.442 73 D N -0.062 120.321 120.400 -0.028 0.000 2.117 73 D HA -0.164 4.478 4.640 0.002 0.000 0.197 73 D C 1.984 178.318 176.300 0.056 0.000 0.987 73 D CA 1.099 55.060 54.000 -0.065 0.000 0.829 73 D CB -0.255 40.563 40.800 0.030 0.000 0.961 73 D HN 0.203 nan 8.370 nan 0.000 0.460 74 Y N 1.625 121.955 120.300 0.049 0.000 2.293 74 Y HA -0.113 4.438 4.550 0.002 0.000 0.291 74 Y C 2.311 178.247 175.900 0.060 0.000 1.137 74 Y CA 1.102 59.239 58.100 0.062 0.000 1.202 74 Y CB 0.045 38.542 38.460 0.062 0.000 0.990 74 Y HN 0.058 nan 8.280 nan 0.000 0.537 75 E N -1.146 119.154 120.200 0.167 0.000 2.150 75 E HA -0.145 4.206 4.350 0.002 0.000 0.193 75 E C 2.463 179.119 176.600 0.094 0.000 0.985 75 E CA 0.857 57.324 56.400 0.112 0.000 0.814 75 E CB -0.392 29.346 29.700 0.065 0.000 0.752 75 E HN 0.553 nan 8.360 nan 0.000 0.466 76 G N 1.462 110.313 108.800 0.084 0.000 2.394 76 G HA2 -0.191 3.770 3.960 0.002 0.000 0.215 76 G HA3 -0.191 3.770 3.960 0.002 0.000 0.215 76 G C 1.612 176.679 174.900 0.277 0.000 1.165 76 G CA 0.216 45.433 45.100 0.195 0.000 0.784 76 G HN 0.065 nan 8.290 nan 0.000 0.535 77 L N 0.210 121.487 121.223 0.090 0.000 2.046 77 L HA -0.071 4.270 4.340 0.002 0.000 0.208 77 L C 2.803 179.639 176.870 -0.056 0.000 1.077 77 L CA 1.620 56.269 54.840 -0.319 0.000 0.747 77 L CB -0.337 41.294 42.059 -0.712 0.000 0.896 77 L HN 0.254 nan 8.230 nan 0.000 0.432 78 K N 0.601 121.037 120.400 0.060 0.000 2.097 78 K HA -0.233 4.089 4.320 0.002 0.000 0.206 78 K C 2.331 179.013 176.600 0.136 0.000 1.049 78 K CA 1.322 57.685 56.287 0.127 0.000 0.933 78 K CB -0.016 32.567 32.500 0.139 0.000 0.717 78 K HN 0.112 nan 8.250 nan 0.000 0.442 79 R N 0.311 120.889 120.500 0.129 0.000 2.081 79 R HA -0.096 4.245 4.340 0.002 0.000 0.235 79 R C 2.011 178.414 176.300 0.170 0.000 1.131 79 R CA 1.447 57.630 56.100 0.138 0.000 0.960 79 R CB -0.157 30.219 30.300 0.126 0.000 0.856 79 R HN 0.068 nan 8.270 nan 0.000 0.436 80 V N 1.334 121.354 119.914 0.177 0.000 2.307 80 V HA -0.240 3.881 4.120 0.002 0.000 0.245 80 V C 2.433 178.706 176.094 0.299 0.000 1.045 80 V CA 1.640 64.077 62.300 0.229 0.000 1.024 80 V CB -0.418 31.514 31.823 0.181 0.000 0.651 80 V HN 0.363 nan 8.190 nan 0.000 0.449 81 L N -0.509 120.888 121.223 0.288 0.000 2.012 81 L HA -0.213 4.128 4.340 0.002 0.000 0.210 81 L C 2.867 179.861 176.870 0.206 0.000 1.073 81 L CA 1.816 56.813 54.840 0.260 0.000 0.748 81 L CB -0.488 41.721 42.059 0.251 0.000 0.891 81 L HN 0.278 nan 8.230 nan 0.000 0.431 82 R N -0.452 120.161 120.500 0.187 0.000 2.096 82 R HA -0.145 4.196 4.340 0.002 0.000 0.235 82 R C 2.515 178.927 176.300 0.186 0.000 1.127 82 R CA 1.623 57.821 56.100 0.163 0.000 0.968 82 R CB -0.394 29.989 30.300 0.139 0.000 0.861 82 R HN 0.493 nan 8.270 nan 0.000 0.440 83 S N 0.709 116.551 115.700 0.237 0.000 2.402 83 S HA -0.051 4.420 4.470 0.002 0.000 0.229 83 S C 2.025 176.822 174.600 0.329 0.000 1.021 83 S CA 0.628 59.011 58.200 0.303 0.000 0.974 83 S CB -0.148 63.289 63.200 0.394 0.000 0.800 83 S HN 0.117 nan 8.310 nan 0.000 0.484 84 L N 1.513 122.931 121.223 0.326 0.000 2.072 84 L HA 0.007 4.349 4.340 0.002 0.000 0.205 84 L C 2.873 179.851 176.870 0.180 0.000 1.079 84 L CA 1.712 56.705 54.840 0.256 0.000 0.752 84 L CB -1.522 40.676 42.059 0.233 0.000 0.906 84 L HN 0.493 nan 8.230 nan 0.000 0.436 85 Q N -0.708 119.190 119.800 0.163 0.000 2.226 85 Q HA -0.122 4.219 4.340 0.002 0.000 0.204 85 Q C 1.963 178.044 176.000 0.136 0.000 0.975 85 Q CA 1.509 57.395 55.803 0.138 0.000 0.866 85 Q CB -0.093 28.716 28.738 0.118 0.000 0.915 85 Q HN 0.500 nan 8.270 nan 0.000 0.440 86 A N -0.282 122.619 122.820 0.135 0.000 2.275 86 A HA -0.010 4.311 4.320 0.002 0.000 0.212 86 A C 0.186 177.819 177.584 0.080 0.000 1.201 86 A CA -0.179 51.919 52.037 0.102 0.000 0.843 86 A CB -0.292 18.763 19.000 0.092 0.000 0.873 86 A HN 0.322 nan 8.150 nan 0.000 0.492 87 H N 1.168 120.221 119.070 -0.028 0.000 2.732 87 H HA 0.275 4.833 4.556 0.002 0.000 0.351 87 H C 0.545 175.863 175.328 -0.018 0.000 1.090 87 H CA 0.167 56.135 56.048 -0.132 0.000 1.431 87 H CB 0.519 30.091 29.762 -0.316 0.000 1.447 87 H HN 0.243 nan 8.280 nan 0.000 0.582 91 W N 1.338 122.633 121.300 -0.008 0.000 2.313 91 W HA -0.085 4.576 4.660 0.003 0.000 0.293 91 W C -1.585 174.834 176.519 -0.167 0.000 1.216 91 W CA 1.987 59.294 57.345 -0.063 0.000 1.223 91 W CB -2.251 27.177 29.460 -0.054 0.000 1.138 91 W HN 0.353 nan 8.180 nan 0.000 0.535 92 P HA -0.034 nan 4.420 nan 0.000 0.236 92 P C 0.616 177.388 177.300 -0.880 0.000 1.177 92 P CA 1.136 63.558 63.100 -1.130 0.000 0.773 92 P CB -0.510 30.221 31.700 -1.615 0.000 0.878 93 F N -2.296 117.556 119.950 -0.162 0.000 2.661 93 F HA 0.286 4.814 4.527 0.002 0.000 0.306 93 F C 1.656 177.402 175.800 -0.090 0.000 1.094 93 F CA -0.249 57.671 58.000 -0.134 0.000 1.254 93 F CB -0.902 38.014 39.000 -0.140 0.000 1.040 93 F HN -0.242 nan 8.300 nan 0.000 0.562 94 L N -0.558 120.700 121.223 0.057 0.000 2.093 94 L HA -0.029 4.312 4.340 0.002 0.000 0.208 94 L C 0.793 177.683 176.870 0.033 0.000 1.085 94 L CA 1.342 56.219 54.840 0.061 0.000 0.755 94 L CB -0.153 41.949 42.059 0.073 0.000 0.904 94 L HN 0.041 nan 8.230 nan 0.000 0.435 95 E N -1.588 118.619 120.200 0.012 0.000 2.433 95 E HA 0.398 4.749 4.350 0.002 0.000 0.273 95 E C -2.415 174.173 176.600 -0.021 0.000 0.950 95 E CA -2.262 54.138 56.400 0.000 0.000 0.796 95 E CB 1.025 30.728 29.700 0.005 0.000 1.330 95 E HN -0.254 nan 8.360 nan 0.000 0.455 96 P HA -0.004 nan 4.420 nan 0.000 0.266 96 P C -0.287 176.986 177.300 -0.044 0.000 1.195 96 P CA -0.044 63.058 63.100 0.003 0.000 0.768 96 P CB 0.394 32.119 31.700 0.040 0.000 0.838 97 V N 3.372 123.200 119.914 -0.143 0.000 2.673 97 V HA -0.031 4.090 4.120 0.002 0.000 0.303 97 V C 0.814 176.840 176.094 -0.114 0.000 1.046 97 V CA 0.477 62.573 62.300 -0.341 0.000 1.126 97 V CB 0.180 31.370 31.823 -1.055 0.000 0.934 97 V HN 0.566 nan 8.190 nan 0.000 0.487 98 D N 6.344 126.677 120.400 -0.111 0.000 2.295 98 D HA 0.222 4.863 4.640 0.002 0.000 0.248 98 D C -1.611 174.692 176.300 0.005 0.000 1.154 98 D CA -1.892 52.101 54.000 -0.012 0.000 0.857 98 D CB 2.112 42.902 40.800 -0.017 0.000 1.117 98 D HN 0.222 nan 8.370 nan 0.000 0.468 99 P HA -0.138 nan 4.420 nan 0.000 0.217 99 P C 0.889 178.229 177.300 0.068 0.000 1.151 99 P CA 0.939 64.123 63.100 0.140 0.000 0.849 99 P CB 0.303 32.104 31.700 0.168 0.000 0.787 100 N N -0.923 117.804 118.700 0.044 0.000 2.453 100 N HA -0.103 4.638 4.740 0.002 0.000 0.183 100 N C 0.973 176.499 175.510 0.028 0.000 1.041 100 N CA 1.026 54.097 53.050 0.035 0.000 0.900 100 N CB -0.375 38.128 38.487 0.027 0.000 0.961 100 N HN 0.295 nan 8.380 nan 0.000 0.443 101 D N -0.035 120.368 120.400 0.005 0.000 2.366 101 D HA 0.142 4.783 4.640 0.002 0.000 0.205 101 D C 0.006 176.294 176.300 -0.019 0.000 1.022 101 D CA 0.242 54.240 54.000 -0.003 0.000 0.868 101 D CB 0.747 41.533 40.800 -0.023 0.000 0.953 101 D HN 0.076 nan 8.370 nan 0.000 0.514 102 A N 1.914 124.715 122.820 -0.032 0.000 2.605 102 A HA 0.496 4.817 4.320 0.002 0.000 0.293 102 A C -2.703 174.964 177.584 0.138 0.000 1.216 102 A CA -1.236 50.813 52.037 0.020 0.000 0.742 102 A CB 1.147 19.979 19.000 -0.281 0.000 1.170 102 A HN -0.233 nan 8.150 nan 0.000 0.443 103 P HA 0.108 nan 4.420 nan 0.000 0.261 103 P C 0.178 177.617 177.300 0.232 0.000 1.183 103 P CA 1.121 64.326 63.100 0.174 0.000 0.761 103 P CB 0.390 32.169 31.700 0.132 0.000 0.785 104 D N 2.052 122.553 120.400 0.169 0.000 2.792 104 D HA -0.295 4.346 4.640 0.002 0.000 0.231 104 D C 0.473 176.859 176.300 0.144 0.000 1.160 104 D CA 0.728 54.821 54.000 0.154 0.000 0.697 104 D CB -1.464 39.410 40.800 0.123 0.000 1.070 104 D HN 0.423 nan 8.370 nan 0.000 0.426 105 Y N -0.097 120.157 120.300 -0.076 0.000 2.081 105 Y HA -0.261 4.291 4.550 0.004 0.000 0.280 105 Y C 1.522 177.170 175.900 -0.420 0.000 1.163 105 Y CA 2.088 59.903 58.100 -0.475 0.000 1.135 105 Y CB -0.489 37.479 38.460 -0.821 0.000 0.970 105 Y HN 0.296 nan 8.280 nan 0.000 0.498 106 Y N -0.570 119.706 120.300 -0.041 0.000 2.632 106 Y HA 0.074 4.625 4.550 0.001 0.000 0.301 106 Y C 2.332 178.186 175.900 -0.077 0.000 1.172 106 Y CA 0.789 58.840 58.100 -0.083 0.000 1.328 106 Y CB -0.547 37.923 38.460 0.016 0.000 1.016 106 Y HN 0.213 nan 8.280 nan 0.000 0.529 107 G N -1.644 107.174 108.800 0.031 0.000 2.887 107 G HA2 0.036 3.997 3.960 0.002 0.000 0.211 107 G HA3 0.036 3.997 3.960 0.002 0.000 0.211 107 G C 1.309 176.215 174.900 0.010 0.000 1.152 107 G CA 0.517 45.640 45.100 0.039 0.000 0.769 107 G HN 0.273 nan 8.290 nan 0.000 0.541 108 V N 0.884 120.770 119.914 -0.048 0.000 2.922 108 V HA 0.284 4.405 4.120 0.002 0.000 0.242 108 V C 0.492 176.558 176.094 -0.048 0.000 1.094 108 V CA 0.315 62.625 62.300 0.015 0.000 1.106 108 V CB 0.308 32.204 31.823 0.121 0.000 0.799 108 V HN 0.089 nan 8.190 nan 0.000 0.474 109 I N 1.418 121.788 120.570 -0.333 0.000 2.307 109 I HA 0.313 4.484 4.170 0.002 0.000 0.289 109 I C 0.800 176.788 176.117 -0.214 0.000 1.021 109 I CA -0.120 60.957 61.300 -0.372 0.000 1.224 109 I CB 1.155 38.666 38.000 -0.815 0.000 1.376 109 I HN 0.118 nan 8.210 nan 0.000 0.470 110 K N 3.446 123.768 120.400 -0.130 0.000 2.305 110 K HA 0.059 4.380 4.320 0.002 0.000 0.199 110 K C 0.206 176.780 176.600 -0.043 0.000 1.047 110 K CA 0.913 57.162 56.287 -0.063 0.000 0.976 110 K CB 0.197 32.659 32.500 -0.063 0.000 0.765 110 K HN 0.472 nan 8.250 nan 0.000 0.474 111 E N 1.153 121.310 120.200 -0.071 0.000 3.037 111 E HA 0.154 4.505 4.350 0.002 0.000 0.220 111 E C -2.476 174.099 176.600 -0.041 0.000 1.142 111 E CA -1.699 54.673 56.400 -0.046 0.000 0.888 111 E CB 1.242 30.904 29.700 -0.063 0.000 1.329 111 E HN 0.089 nan 8.360 nan 0.000 0.409 115 L N 0.429 121.612 121.223 -0.066 0.000 2.141 115 L HA -0.055 4.286 4.340 0.002 0.000 0.209 115 L C 2.746 179.610 176.870 -0.010 0.000 1.094 115 L CA 1.841 56.648 54.840 -0.055 0.000 0.763 115 L CB -0.534 41.522 42.059 -0.005 0.000 0.908 115 L HN 0.628 nan 8.230 nan 0.000 0.437 116 A N -0.630 122.190 122.820 -0.000 0.000 1.930 116 A HA -0.051 4.270 4.320 0.002 0.000 0.217 116 A C 1.558 179.141 177.584 -0.002 0.000 1.175 116 A CA 1.168 53.212 52.037 0.011 0.000 0.627 116 A CB -0.593 18.414 19.000 0.010 0.000 0.815 116 A HN 0.331 nan 8.150 nan 0.000 0.443 120 E N 1.752 121.988 120.200 0.061 0.000 2.106 120 E HA -0.100 4.251 4.350 0.002 0.000 0.192 120 E C 1.812 178.428 176.600 0.026 0.000 0.984 120 E CA 1.189 57.607 56.400 0.031 0.000 0.806 120 E CB 0.068 29.760 29.700 -0.014 0.000 0.750 120 E HN 0.276 nan 8.360 nan 0.000 0.458 121 R N -0.118 120.373 120.500 -0.016 0.000 2.092 121 R HA -0.063 4.278 4.340 0.002 0.000 0.231 121 R C 2.548 178.942 176.300 0.157 0.000 1.119 121 R CA 1.200 57.238 56.100 -0.105 0.000 0.970 121 R CB -0.220 29.786 30.300 -0.491 0.000 0.864 121 R HN 0.051 nan 8.270 nan 0.000 0.440 122 V N 1.183 121.313 119.914 0.360 0.000 2.343 122 V HA -0.285 3.836 4.120 0.002 0.000 0.247 122 V C 2.507 178.835 176.094 0.390 0.000 1.051 122 V CA 1.862 64.484 62.300 0.537 0.000 1.036 122 V CB -0.545 31.544 31.823 0.443 0.000 0.654 122 V HN 0.397 nan 8.190 nan 0.000 0.451 123 Q N 0.848 120.782 119.800 0.223 0.000 2.096 123 Q HA -0.243 4.099 4.340 0.002 0.000 0.204 123 Q C 2.110 178.157 176.000 0.079 0.000 0.982 123 Q CA 1.958 57.841 55.803 0.133 0.000 0.850 123 Q CB -0.077 28.715 28.738 0.091 0.000 0.901 123 Q HN 0.769 nan 8.270 nan 0.000 0.422 124 R N -0.540 120.007 120.500 0.079 0.000 2.426 124 R HA 0.160 4.501 4.340 0.002 0.000 0.263 124 R C -0.351 175.970 176.300 0.035 0.000 0.961 124 R CA -0.303 55.821 56.100 0.041 0.000 1.086 124 R CB 0.335 30.658 30.300 0.039 0.000 1.186 124 R HN 0.021 nan 8.270 nan 0.000 0.537 125 R N 0.536 121.060 120.500 0.040 0.000 3.322 125 R HA -0.254 4.088 4.340 0.002 0.000 0.253 125 R C -0.070 176.311 176.300 0.136 0.000 0.987 125 R CA 0.910 56.990 56.100 -0.033 0.000 0.666 125 R CB -2.781 27.339 30.300 -0.301 0.000 1.072 125 R HN 0.610 nan 8.270 nan 0.000 0.447 126 Y N -0.083 120.218 120.300 0.000 0.000 2.314 126 Y HA -0.076 4.475 4.550 0.002 0.000 0.293 126 Y C 0.479 176.303 175.900 -0.128 0.000 1.129 126 Y CA 1.047 59.053 58.100 -0.156 0.000 1.201 126 Y CB 0.217 38.464 38.460 -0.355 0.000 0.999 126 Y HN 0.200 nan 8.280 nan 0.000 0.541 127 Y N 1.633 122.159 120.300 0.376 0.000 2.304 127 Y HA 0.216 4.767 4.550 0.002 0.000 0.328 127 Y C 1.177 177.190 175.900 0.189 0.000 1.123 127 Y CA -0.412 57.823 58.100 0.225 0.000 1.218 127 Y CB 0.871 39.493 38.460 0.271 0.000 1.207 127 Y HN 0.126 nan 8.280 nan 0.000 0.495 128 E N 1.530 121.862 120.200 0.219 0.000 2.465 128 E HA 0.145 4.496 4.350 0.002 0.000 0.209 128 E C -0.439 176.248 176.600 0.144 0.000 0.951 128 E CA 0.235 56.731 56.400 0.159 0.000 0.997 128 E CB 0.640 30.373 29.700 0.057 0.000 1.025 128 E HN 0.542 nan 8.360 nan 0.000 0.500 129 K N 0.469 120.955 120.400 0.144 0.000 2.469 129 K HA 0.222 4.544 4.320 0.002 0.000 0.254 129 K C -0.040 176.610 176.600 0.084 0.000 0.939 129 K CA -0.537 55.808 56.287 0.097 0.000 0.812 129 K CB 2.327 34.870 32.500 0.073 0.000 1.301 129 K HN -0.157 nan 8.250 nan 0.000 0.433 130 L N 1.555 122.803 121.223 0.042 0.000 2.131 130 L HA -0.149 4.193 4.340 0.002 0.000 0.210 130 L C 2.145 179.041 176.870 0.043 0.000 1.092 130 L CA 2.110 56.948 54.840 -0.003 0.000 0.759 130 L CB -0.490 41.562 42.059 -0.012 0.000 0.903 130 L HN 0.925 nan 8.230 nan 0.000 0.435 131 T N -1.182 113.403 114.554 0.052 0.000 2.803 131 T HA -0.207 4.145 4.350 0.002 0.000 0.269 131 T C 1.663 176.406 174.700 0.071 0.000 1.052 131 T CA 1.870 64.002 62.100 0.054 0.000 1.136 131 T CB -0.153 68.741 68.868 0.044 0.000 0.864 131 T HN 0.599 nan 8.240 nan 0.000 0.467 132 E N -0.505 119.764 120.200 0.115 0.000 2.107 132 E HA -0.017 4.335 4.350 0.002 0.000 0.191 132 E C 1.775 178.454 176.600 0.132 0.000 0.982 132 E CA 0.923 57.442 56.400 0.198 0.000 0.809 132 E CB -0.254 29.651 29.700 0.341 0.000 0.756 132 E HN 0.584 nan 8.360 nan 0.000 0.459 133 F N 1.413 121.183 119.950 -0.301 0.000 2.113 133 F HA -0.183 4.346 4.527 0.003 0.000 0.297 133 F C 2.093 177.709 175.800 -0.306 0.000 1.103 133 F CA 1.016 58.580 58.000 -0.726 0.000 1.248 133 F CB -0.169 38.369 39.000 -0.770 0.000 0.999 133 F HN -0.223 nan 8.300 nan 0.000 0.475 134 V N 0.613 120.528 119.914 0.001 0.000 2.407 134 V HA -0.305 3.816 4.120 0.002 0.000 0.248 134 V C 2.723 178.762 176.094 -0.091 0.000 1.055 134 V CA 1.696 64.020 62.300 0.040 0.000 1.049 134 V CB -1.575 30.328 31.823 0.133 0.000 0.662 134 V HN 0.494 nan 8.190 nan 0.000 0.455 135 A N -0.629 122.151 122.820 -0.067 0.000 1.902 135 A HA -0.136 4.186 4.320 0.002 0.000 0.217 135 A C 1.298 178.793 177.584 -0.148 0.000 1.181 135 A CA 1.300 53.297 52.037 -0.066 0.000 0.623 135 A CB -0.450 18.551 19.000 0.002 0.000 0.818 135 A HN 0.521 nan 8.150 nan 0.000 0.443 139 K N 1.604 121.823 120.400 -0.301 0.000 2.057 139 K HA 0.087 4.409 4.320 0.002 0.000 0.207 139 K C 2.034 178.450 176.600 -0.306 0.000 1.049 139 K CA 1.361 57.502 56.287 -0.243 0.000 0.931 139 K CB -0.231 32.148 32.500 -0.202 0.000 0.714 139 K HN 0.368 nan 8.250 nan 0.000 0.440 140 I N 0.562 120.821 120.570 -0.518 0.000 2.163 140 I HA -0.290 3.881 4.170 0.002 0.000 0.243 140 I C 1.916 177.703 176.117 -0.550 0.000 1.085 140 I CA 1.330 62.268 61.300 -0.603 0.000 1.347 140 I CB -0.329 37.089 38.000 -0.971 0.000 1.044 140 I HN 0.107 nan 8.210 nan 0.000 0.408 141 F N 0.753 120.452 119.950 -0.418 0.000 2.206 141 F HA -0.150 4.378 4.527 0.002 0.000 0.298 141 F C 2.288 177.946 175.800 -0.237 0.000 1.090 141 F CA 0.865 58.630 58.000 -0.393 0.000 1.323 141 F CB -1.063 37.721 39.000 -0.360 0.000 1.028 141 F HN 0.074 nan 8.300 nan 0.000 0.492 142 D N -0.036 120.348 120.400 -0.027 0.000 2.144 142 D HA -0.129 4.512 4.640 0.002 0.000 0.200 142 D C 1.920 178.224 176.300 0.006 0.000 0.978 142 D CA 0.877 54.862 54.000 -0.024 0.000 0.833 142 D CB -0.419 40.347 40.800 -0.056 0.000 0.961 142 D HN 0.144 nan 8.370 nan 0.000 0.470 143 N N 0.238 118.924 118.700 -0.024 0.000 2.120 143 N HA -0.130 4.611 4.740 0.002 0.000 0.188 143 N C 1.969 177.579 175.510 0.166 0.000 1.024 143 N CA 0.538 53.611 53.050 0.039 0.000 0.852 143 N CB -0.806 37.682 38.487 0.002 0.000 1.003 143 N HN 0.229 nan 8.380 nan 0.000 0.424 144 C N 1.583 120.971 119.300 0.147 0.000 2.432 144 C HA 0.024 4.485 4.460 0.002 0.000 0.277 144 C C 2.499 177.601 174.990 0.186 0.000 1.249 144 C CA 0.645 59.806 59.018 0.237 0.000 1.725 144 C CB -0.823 27.106 27.740 0.315 0.000 2.028 144 C HN 0.397 nan 8.230 nan 0.000 0.477 145 R N -1.623 118.890 120.500 0.022 0.000 2.235 145 R HA -0.068 4.273 4.340 0.002 0.000 0.213 145 R C 1.952 178.376 176.300 0.207 0.000 1.059 145 R CA 1.321 57.359 56.100 -0.103 0.000 0.997 145 R CB -0.374 29.677 30.300 -0.415 0.000 0.884 145 R HN 0.747 nan 8.270 nan 0.000 0.462 146 Y N -0.757 119.594 120.300 0.085 0.000 2.347 146 Y HA -0.141 4.409 4.550 0.000 0.000 0.294 146 Y C 1.899 177.867 175.900 0.113 0.000 1.117 146 Y CA 0.829 58.981 58.100 0.086 0.000 1.184 146 Y CB -0.047 38.435 38.460 0.036 0.000 1.047 146 Y HN -0.024 nan 8.280 nan 0.000 0.546 147 Y N 0.858 121.218 120.300 0.100 0.000 2.286 147 Y HA 0.111 4.662 4.550 0.001 0.000 0.293 147 Y C -0.069 175.848 175.900 0.030 0.000 1.124 147 Y CA 0.862 58.973 58.100 0.018 0.000 1.178 147 Y CB -0.274 38.239 38.460 0.088 0.000 1.010 147 Y HN 0.016 nan 8.280 nan 0.000 0.536 148 N N 2.259 121.028 118.700 0.115 0.000 2.487 148 N HA 0.245 4.986 4.740 0.002 0.000 0.292 148 N C -2.772 172.828 175.510 0.150 0.000 1.108 148 N CA -1.867 51.235 53.050 0.086 0.000 0.956 148 N CB 0.751 39.402 38.487 0.274 0.000 1.176 148 N HN 0.008 nan 8.380 nan 0.000 0.484 149 P HA -0.006 nan 4.420 nan 0.000 0.272 149 P C 0.238 177.464 177.300 -0.123 0.000 1.223 149 P CA -0.151 62.931 63.100 -0.030 0.000 0.784 149 P CB 0.828 32.495 31.700 -0.056 0.000 0.923 150 S N 0.290 115.739 115.700 -0.418 0.000 2.465 150 S HA -0.165 4.306 4.470 0.002 0.000 0.241 150 S C 1.028 175.263 174.600 -0.610 0.000 1.000 150 S CA 1.237 58.789 58.200 -1.081 0.000 0.964 150 S CB -0.844 61.892 63.200 -0.773 0.000 0.763 150 S HN 0.643 nan 8.310 nan 0.000 0.512 151 D N 1.538 121.783 120.400 -0.258 0.000 2.395 151 D HA 0.079 4.721 4.640 0.002 0.000 0.213 151 D C 0.400 176.686 176.300 -0.024 0.000 1.110 151 D CA 0.041 53.968 54.000 -0.121 0.000 0.835 151 D CB -0.156 40.593 40.800 -0.085 0.000 0.965 151 D HN 0.476 nan 8.370 nan 0.000 0.505 152 S N 0.713 116.433 115.700 0.034 0.000 2.586 152 S HA 0.328 4.800 4.470 0.002 0.000 0.274 152 S C -1.356 173.332 174.600 0.146 0.000 1.281 152 S CA -0.954 57.321 58.200 0.126 0.000 1.035 152 S CB 2.146 65.491 63.200 0.241 0.000 0.962 152 S HN -0.177 nan 8.310 nan 0.000 0.512 153 P HA -0.096 nan 4.420 nan 0.000 0.220 153 P C 1.010 178.316 177.300 0.010 0.000 1.148 153 P CA 1.034 64.137 63.100 0.005 0.000 0.803 153 P CB -0.150 31.502 31.700 -0.081 0.000 0.782 154 F N -1.002 119.014 119.950 0.110 0.000 2.102 154 F HA -0.170 4.358 4.527 0.003 0.000 0.298 154 F C 2.733 178.630 175.800 0.161 0.000 1.105 154 F CA 1.322 59.340 58.000 0.031 0.000 1.239 154 F CB -1.726 37.293 39.000 0.032 0.000 0.991 154 F HN -0.129 nan 8.300 nan 0.000 0.474 155 Y N 0.984 121.447 120.300 0.271 0.000 2.181 155 Y HA -0.252 4.299 4.550 0.001 0.000 0.288 155 Y C 2.495 178.474 175.900 0.132 0.000 1.146 155 Y CA 1.630 59.845 58.100 0.191 0.000 1.164 155 Y CB -0.464 38.076 38.460 0.134 0.000 0.982 155 Y HN -0.019 nan 8.280 nan 0.000 0.515 156 Q N -0.817 119.203 119.800 0.366 0.000 2.124 156 Q HA -0.196 4.145 4.340 0.002 0.000 0.202 156 Q C 2.566 178.648 176.000 0.136 0.000 0.977 156 Q CA 1.566 57.507 55.803 0.230 0.000 0.850 156 Q CB -1.165 27.668 28.738 0.159 0.000 0.901 156 Q HN 0.553 nan 8.270 nan 0.000 0.429 157 C N 0.387 119.771 119.300 0.141 0.000 2.425 157 C HA -0.100 4.361 4.460 0.002 0.000 0.277 157 C C 2.789 177.868 174.990 0.149 0.000 1.280 157 C CA 0.695 59.794 59.018 0.134 0.000 1.744 157 C CB -1.172 26.596 27.740 0.046 0.000 1.989 157 C HN 0.579 nan 8.230 nan 0.000 0.491 158 A N 0.360 123.279 122.820 0.166 0.000 1.898 158 A HA -0.141 4.180 4.320 0.002 0.000 0.216 158 A C 2.137 179.494 177.584 -0.378 0.000 1.181 158 A CA 1.426 53.401 52.037 -0.104 0.000 0.620 158 A CB -0.414 18.557 19.000 -0.048 0.000 0.819 158 A HN 0.590 nan 8.150 nan 0.000 0.442 159 E N -0.037 120.047 120.200 -0.194 0.000 2.077 159 E HA -0.124 4.228 4.350 0.002 0.000 0.193 159 E C 2.232 178.728 176.600 -0.173 0.000 0.989 159 E CA 1.405 57.706 56.400 -0.166 0.000 0.800 159 E CB -0.559 29.140 29.700 -0.001 0.000 0.746 159 E HN 0.405 nan 8.360 nan 0.000 0.452 160 V N 1.821 121.672 119.914 -0.104 0.000 2.307 160 V HA -0.218 3.904 4.120 0.002 0.000 0.245 160 V C 2.581 178.573 176.094 -0.169 0.000 1.045 160 V CA 1.281 63.544 62.300 -0.062 0.000 1.024 160 V CB -0.491 31.349 31.823 0.029 0.000 0.651 160 V HN 0.225 nan 8.190 nan 0.000 0.449 161 L N -0.173 120.851 121.223 -0.332 0.000 2.083 161 L HA -0.209 4.133 4.340 0.002 0.000 0.209 161 L C 2.615 179.180 176.870 -0.509 0.000 1.083 161 L CA 2.023 56.602 54.840 -0.436 0.000 0.752 161 L CB -0.386 41.471 42.059 -0.336 0.000 0.899 161 L HN 0.501 nan 8.230 nan 0.000 0.433 162 E N -0.785 118.813 120.200 -1.003 0.000 2.106 162 E HA -0.230 4.121 4.350 0.002 0.000 0.192 162 E C 2.290 178.790 176.600 -0.167 0.000 0.984 162 E CA 1.287 57.206 56.400 -0.803 0.000 0.806 162 E CB 0.092 29.279 29.700 -0.855 0.000 0.750 162 E HN 0.257 nan 8.360 nan 0.000 0.458 163 S N -0.672 114.944 115.700 -0.139 0.000 2.368 163 S HA -0.167 4.305 4.470 0.002 0.000 0.225 163 S C 1.663 176.292 174.600 0.049 0.000 1.030 163 S CA 1.093 59.278 58.200 -0.025 0.000 0.999 163 S CB -0.459 62.738 63.200 -0.005 0.000 0.844 163 S HN 0.481 nan 8.310 nan 0.000 0.459 164 F N 1.171 121.087 119.950 -0.055 0.000 2.134 164 F HA -0.015 4.513 4.527 0.002 0.000 0.299 164 F C 1.781 177.620 175.800 0.065 0.000 1.097 164 F CA 1.654 59.664 58.000 0.016 0.000 1.264 164 F CB -0.629 38.361 39.000 -0.017 0.000 1.001 164 F HN 0.364 nan 8.300 nan 0.000 0.479 165 F N 0.482 120.482 119.950 0.082 0.000 2.102 165 F HA -0.182 4.346 4.527 0.002 0.000 0.298 165 F C 2.145 177.915 175.800 -0.050 0.000 1.105 165 F CA 1.830 59.859 58.000 0.049 0.000 1.239 165 F CB -1.029 38.060 39.000 0.149 0.000 0.991 165 F HN -0.158 nan 8.300 nan 0.000 0.474 166 V N 0.506 120.315 119.914 -0.175 0.000 2.332 166 V HA -0.349 3.772 4.120 0.002 0.000 0.248 166 V C 2.402 178.327 176.094 -0.281 0.000 1.055 166 V CA 2.242 64.378 62.300 -0.274 0.000 1.038 166 V CB -0.947 30.815 31.823 -0.102 0.000 0.651 166 V HN 0.438 nan 8.190 nan 0.000 0.450 167 Q N 0.256 119.916 119.800 -0.234 0.000 2.079 167 Q HA -0.172 4.169 4.340 0.002 0.000 0.200 167 Q C 2.204 178.037 176.000 -0.278 0.000 0.974 167 Q CA 1.625 57.292 55.803 -0.227 0.000 0.840 167 Q CB -0.333 28.275 28.738 -0.217 0.000 0.898 167 Q HN 0.330 nan 8.270 nan 0.000 0.430 168 K N -0.220 119.951 120.400 -0.381 0.000 2.147 168 K HA -0.089 4.233 4.320 0.002 0.000 0.205 168 K C 1.566 178.023 176.600 -0.238 0.000 1.049 168 K CA 0.717 56.815 56.287 -0.316 0.000 0.936 168 K CB -0.191 32.138 32.500 -0.285 0.000 0.722 168 K HN 0.262 nan 8.250 nan 0.000 0.446 169 L N 1.058 122.060 121.223 -0.368 0.000 2.492 169 L HA 0.021 4.363 4.340 0.002 0.000 0.223 169 L C 0.273 177.063 176.870 -0.132 0.000 1.132 169 L CA 0.803 55.447 54.840 -0.326 0.000 0.850 169 L CB -0.210 41.510 42.059 -0.565 0.000 0.966 169 L HN -0.084 nan 8.230 nan 0.000 0.454 170 K N 0.126 120.447 120.400 -0.131 0.000 2.484 170 K HA 0.226 4.547 4.320 0.002 0.000 0.280 170 K C 1.068 177.655 176.600 -0.021 0.000 1.013 170 K CA 0.708 56.951 56.287 -0.073 0.000 1.029 170 K CB -0.165 32.286 32.500 -0.082 0.000 0.902 170 K HN 0.284 nan 8.250 nan 0.000 0.481 171 G N 3.285 112.081 108.800 -0.006 0.000 2.249 171 G HA2 -0.298 3.664 3.960 0.002 0.000 0.273 171 G HA3 -0.298 3.664 3.960 0.002 0.000 0.273 171 G C 0.343 175.254 174.900 0.018 0.000 1.036 171 G CA 0.332 45.429 45.100 -0.005 0.000 0.824 171 G HN 0.707 nan 8.290 nan 0.000 0.504 172 F N 0.399 120.290 119.950 -0.097 0.000 2.084 172 F HA 0.253 4.781 4.527 0.003 0.000 0.296 172 F C 1.676 177.425 175.800 -0.085 0.000 1.111 172 F CA 1.974 59.913 58.000 -0.102 0.000 1.224 172 F CB 0.060 38.983 39.000 -0.128 0.000 0.991 172 F HN 0.259 nan 8.300 nan 0.000 0.471 173 K N 0.000 120.349 120.400 -0.085 0.000 2.780 173 K HA 0.000 4.321 4.320 0.002 0.000 0.191 173 K CA 0.000 56.188 56.287 -0.166 0.000 0.838 173 K CB 0.000 32.478 32.500 -0.036 0.000 1.064 173 K HN 0.000 nan 8.250 nan 0.000 0.543