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 2f6j_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 0.000 176.325 176.300 0.042 0.000 2.045 6 D CA 0.000 54.025 54.000 0.041 0.000 0.868 6 D CB 0.000 40.847 40.800 0.079 0.000 0.688 7 T N 1.727 116.283 114.554 0.003 0.000 3.081 7 T HA 0.066 4.417 4.350 0.002 0.000 0.250 7 T C 1.033 175.698 174.700 -0.058 0.000 1.100 7 T CA 0.021 62.114 62.100 -0.011 0.000 1.038 7 T CB 0.171 69.029 68.868 -0.016 0.000 0.962 7 T HN 0.184 nan 8.240 nan 0.000 0.516 8 K N 2.036 122.360 120.400 -0.126 0.000 2.485 8 K HA 0.128 4.449 4.320 0.002 0.000 0.277 8 K C -0.665 175.710 176.600 -0.375 0.000 0.990 8 K CA 0.056 56.156 56.287 -0.311 0.000 0.994 8 K CB 0.223 32.396 32.500 -0.545 0.000 0.906 8 K HN 0.229 nan 8.250 nan 0.000 0.488 9 L N 5.951 126.982 121.223 -0.320 0.000 2.255 9 L HA 0.259 4.600 4.340 0.002 0.000 0.289 9 L C -0.569 176.140 176.870 -0.269 0.000 1.046 9 L CA -0.809 53.923 54.840 -0.181 0.000 0.816 9 L CB 0.183 42.200 42.059 -0.070 0.000 1.197 9 L HN 0.608 nan 8.230 nan 0.000 0.427 10 Y N 1.302 121.600 120.300 -0.003 0.000 2.340 10 Y HA 0.399 4.950 4.550 0.002 0.000 0.327 10 Y C 1.020 176.872 175.900 -0.079 0.000 1.321 10 Y CA -0.079 57.988 58.100 -0.055 0.000 1.433 10 Y CB 0.803 39.238 38.460 -0.041 0.000 1.373 10 Y HN 0.714 nan 8.280 nan 0.000 0.538 11 C N 0.306 119.570 119.300 -0.059 0.000 0.168 11 C HA -0.266 4.195 4.460 0.002 0.000 0.017 11 C C 1.913 176.970 174.990 0.112 0.000 0.171 11 C CA -0.091 58.868 59.018 -0.098 0.000 0.499 11 C CB -1.406 26.355 27.740 0.035 0.000 3.212 11 C HN 0.963 nan 8.230 nan 0.000 1.118 12 I N 0.726 121.486 120.570 0.318 0.000 2.546 12 I HA 0.041 4.212 4.170 0.002 0.000 0.255 12 I C 1.900 178.119 176.117 0.171 0.000 1.163 12 I CA 2.011 63.465 61.300 0.256 0.000 1.457 12 I CB -0.981 37.169 38.000 0.250 0.000 1.092 12 I HN 0.892 nan 8.210 nan 0.000 0.434 13 C N 0.361 119.775 119.300 0.188 0.000 2.511 13 C HA 0.209 4.670 4.460 0.002 0.000 0.277 13 C C 1.132 176.202 174.990 0.133 0.000 1.451 13 C CA -0.819 58.294 59.018 0.159 0.000 1.735 13 C CB -1.446 26.413 27.740 0.198 0.000 1.704 13 C HN 0.512 nan 8.230 nan 0.000 0.571 14 K N 2.380 122.851 120.400 0.119 0.000 4.007 14 K HA -0.152 4.169 4.320 0.002 0.000 0.279 14 K C 0.179 176.836 176.600 0.095 0.000 0.919 14 K CA 1.672 58.006 56.287 0.078 0.000 0.800 14 K CB -2.032 30.498 32.500 0.050 0.000 1.572 14 K HN 0.959 nan 8.250 nan 0.000 0.443 15 T N -2.238 112.406 114.554 0.150 0.000 2.916 15 T HA 0.685 5.037 4.350 0.002 0.000 0.292 15 T C -2.840 171.989 174.700 0.216 0.000 1.055 15 T CA -2.311 59.895 62.100 0.176 0.000 1.009 15 T CB 2.966 71.979 68.868 0.241 0.000 1.118 15 T HN -0.184 nan 8.240 nan 0.000 0.497 16 P HA 0.159 nan 4.420 nan 0.000 0.272 16 P C -0.913 176.580 177.300 0.321 0.000 1.230 16 P CA -0.484 62.747 63.100 0.219 0.000 0.788 16 P CB 0.078 31.856 31.700 0.131 0.000 0.949 17 Y N 2.102 122.520 120.300 0.197 0.000 2.721 17 Y HA 0.063 4.614 4.550 0.002 0.000 0.329 17 Y C 0.138 176.080 175.900 0.070 0.000 1.211 17 Y CA 0.044 58.147 58.100 0.005 0.000 1.512 17 Y CB -0.271 38.042 38.460 -0.244 0.000 1.249 17 Y HN 0.248 nan 8.280 nan 0.000 0.549 18 D N 5.884 126.107 120.400 -0.295 0.000 2.461 18 D HA 0.126 4.768 4.640 0.002 0.000 0.240 18 D C 0.527 176.459 176.300 -0.615 0.000 1.094 18 D CA -0.228 53.589 54.000 -0.306 0.000 0.868 18 D CB 0.747 41.581 40.800 0.057 0.000 1.062 18 D HN 0.864 nan 8.370 nan 0.000 0.530 19 E N 1.018 120.699 120.200 -0.864 0.000 2.273 19 E HA -0.175 4.176 4.350 0.002 0.000 0.198 19 E C 1.465 177.979 176.600 -0.144 0.000 1.002 19 E CA 1.018 57.083 56.400 -0.558 0.000 0.828 19 E CB 0.336 29.857 29.700 -0.298 0.000 0.747 19 E HN 0.476 nan 8.360 nan 0.000 0.491 20 S N -0.242 115.399 115.700 -0.098 0.000 2.562 20 S HA 0.055 4.526 4.470 0.002 0.000 0.221 20 S C 0.542 175.170 174.600 0.048 0.000 0.975 20 S CA 0.010 58.203 58.200 -0.012 0.000 0.918 20 S CB 0.204 63.389 63.200 -0.025 0.000 0.772 20 S HN -0.021 nan 8.310 nan 0.000 0.531 21 K N 0.754 121.214 120.400 0.101 0.000 2.156 21 K HA 0.436 4.758 4.320 0.002 0.000 0.250 21 K C -1.129 175.628 176.600 0.261 0.000 0.955 21 K CA -0.935 55.430 56.287 0.131 0.000 0.855 21 K CB 1.081 33.601 32.500 0.033 0.000 1.101 21 K HN 0.217 nan 8.250 nan 0.000 0.434 22 F N 2.627 122.612 119.950 0.057 0.000 2.438 22 F HA 0.267 4.795 4.527 0.002 0.000 0.356 22 F C -1.115 174.724 175.800 0.064 0.000 1.099 22 F CA -0.145 57.919 58.000 0.107 0.000 1.185 22 F CB 0.238 39.269 39.000 0.050 0.000 1.115 22 F HN 0.327 nan 8.300 nan 0.000 0.526 23 Y N 6.409 126.336 120.300 -0.621 0.000 2.536 23 Y HA 0.594 5.145 4.550 0.002 0.000 0.347 23 Y C -0.516 175.014 175.900 -0.617 0.000 1.000 23 Y CA -1.137 56.653 58.100 -0.516 0.000 1.051 23 Y CB 1.843 40.220 38.460 -0.139 0.000 1.259 23 Y HN 0.606 nan 8.280 nan 0.000 0.468 24 I N 1.141 121.618 120.570 -0.155 0.000 2.545 24 I HA 0.760 4.932 4.170 0.002 0.000 0.292 24 I C -0.304 175.849 176.117 0.060 0.000 1.040 24 I CA -0.577 60.664 61.300 -0.097 0.000 1.068 24 I CB 1.577 39.351 38.000 -0.377 0.000 1.251 24 I HN 0.759 nan 8.210 nan 0.000 0.424 25 G N 5.719 114.391 108.800 -0.215 0.000 2.348 25 G HA2 0.370 4.331 3.960 0.002 0.000 0.312 25 G HA3 0.370 4.331 3.960 0.002 0.000 0.312 25 G C -0.933 173.870 174.900 -0.161 0.000 1.126 25 G CA -0.388 44.266 45.100 -0.744 0.000 0.865 25 G HN 0.722 nan 8.290 nan 0.000 0.474 26 C N 2.856 122.125 119.300 -0.052 0.000 2.394 26 C HA 0.300 4.761 4.460 0.002 0.000 0.362 26 C C 1.189 176.121 174.990 -0.097 0.000 1.268 26 C CA -0.733 58.313 59.018 0.047 0.000 1.828 26 C CB -0.200 27.607 27.740 0.112 0.000 2.442 26 C HN 0.801 nan 8.230 nan 0.000 0.549 27 D N 2.880 123.232 120.400 -0.081 0.000 2.347 27 D HA -0.045 4.596 4.640 0.002 0.000 0.215 27 D C 1.968 178.222 176.300 -0.077 0.000 0.976 27 D CA 0.658 54.608 54.000 -0.083 0.000 0.884 27 D CB 0.122 40.890 40.800 -0.052 0.000 0.915 27 D HN 0.569 nan 8.370 nan 0.000 0.526 28 R N 0.674 121.123 120.500 -0.086 0.000 2.064 28 R HA -0.014 4.327 4.340 0.002 0.000 0.221 28 R C 2.305 178.578 176.300 -0.046 0.000 1.136 28 R CA 1.088 57.146 56.100 -0.071 0.000 0.980 28 R CB -0.691 29.553 30.300 -0.094 0.000 0.876 28 R HN 0.302 nan 8.270 nan 0.000 0.437 29 C N -0.829 118.454 119.300 -0.029 0.000 2.912 29 C HA 0.347 4.808 4.460 0.002 0.000 0.274 29 C C 0.238 175.217 174.990 -0.019 0.000 1.248 29 C CA -0.426 58.591 59.018 -0.002 0.000 1.694 29 C CB 0.439 28.207 27.740 0.047 0.000 2.024 29 C HN 0.524 nan 8.230 nan 0.000 0.605 30 Q N 0.947 120.707 119.800 -0.067 0.000 2.460 30 Q HA -0.191 4.151 4.340 0.002 0.000 0.248 30 Q C -0.258 175.637 176.000 -0.175 0.000 0.847 30 Q CA 1.329 57.045 55.803 -0.145 0.000 1.214 30 Q CB -2.202 26.495 28.738 -0.070 0.000 1.523 30 Q HN 0.859 nan 8.270 nan 0.000 0.602 31 N N -0.679 117.956 118.700 -0.108 0.000 2.413 31 N HA 0.442 5.183 4.740 0.002 0.000 0.266 31 N C -0.843 174.476 175.510 -0.318 0.000 1.238 31 N CA 0.058 53.046 53.050 -0.102 0.000 0.972 31 N CB 0.498 38.901 38.487 -0.140 0.000 1.210 31 N HN 0.110 nan 8.380 nan 0.000 0.547 32 W N 0.420 121.591 121.300 -0.215 0.000 2.702 32 W HA 0.439 5.100 4.660 0.002 0.000 0.331 32 W C -0.956 175.331 176.519 -0.386 0.000 1.049 32 W CA -0.409 56.811 57.345 -0.208 0.000 1.230 32 W CB 0.879 30.120 29.460 -0.365 0.000 1.408 32 W HN 0.285 nan 8.180 nan 0.000 0.492 33 Y N 0.594 121.086 120.300 0.321 0.000 2.462 33 Y HA 0.319 4.870 4.550 0.002 0.000 0.346 33 Y C 0.105 175.971 175.900 -0.056 0.000 0.976 33 Y CA -1.423 56.767 58.100 0.149 0.000 1.044 33 Y CB 1.285 39.819 38.460 0.123 0.000 1.230 33 Y HN 0.331 nan 8.280 nan 0.000 0.455 34 H N 0.973 120.011 119.070 -0.053 0.000 3.004 34 H HA 0.059 4.616 4.556 0.002 0.000 0.316 34 H C 1.230 176.467 175.328 -0.151 0.000 1.014 34 H CA 0.659 56.479 56.048 -0.379 0.000 1.454 34 H CB 1.064 30.665 29.762 -0.267 0.000 1.472 34 H HN 1.059 nan 8.280 nan 0.000 0.571 35 G N 3.340 112.080 108.800 -0.099 0.000 2.513 35 G HA2 -0.379 3.582 3.960 0.002 0.000 0.219 35 G HA3 -0.379 3.582 3.960 0.002 0.000 0.219 35 G C 1.713 176.697 174.900 0.140 0.000 1.160 35 G CA 1.079 46.232 45.100 0.088 0.000 0.767 35 G HN 0.634 nan 8.290 nan 0.000 0.571 36 R N -0.487 120.087 120.500 0.123 0.000 2.096 36 R HA -0.070 4.271 4.340 0.002 0.000 0.235 36 R C 2.467 178.814 176.300 0.079 0.000 1.127 36 R CA 1.687 57.834 56.100 0.079 0.000 0.968 36 R CB -0.687 29.629 30.300 0.027 0.000 0.861 36 R HN 0.358 nan 8.270 nan 0.000 0.440 37 C N -0.171 119.197 119.300 0.113 0.000 2.432 37 C HA 0.000 4.461 4.460 0.002 0.000 0.282 37 C C 2.053 177.113 174.990 0.115 0.000 1.388 37 C CA 0.700 59.798 59.018 0.133 0.000 1.777 37 C CB -0.349 27.524 27.740 0.222 0.000 1.882 37 C HN 0.592 nan 8.230 nan 0.000 0.520 38 V N -2.037 117.943 119.914 0.110 0.000 3.319 38 V HA 0.561 4.683 4.120 0.002 0.000 0.317 38 V C 1.163 177.304 176.094 0.079 0.000 1.411 38 V CA 0.607 62.953 62.300 0.078 0.000 1.112 38 V CB -0.843 31.024 31.823 0.073 0.000 1.031 38 V HN 0.502 nan 8.190 nan 0.000 0.448 39 G N 1.360 110.206 108.800 0.076 0.000 2.176 39 G HA2 -0.193 3.768 3.960 0.002 0.000 0.252 39 G HA3 -0.193 3.768 3.960 0.002 0.000 0.252 39 G C -0.189 174.756 174.900 0.075 0.000 1.024 39 G CA 0.478 45.618 45.100 0.067 0.000 0.755 39 G HN 0.503 nan 8.290 nan 0.000 0.507 40 I N 0.716 121.341 120.570 0.093 0.000 2.378 40 I HA 0.451 4.623 4.170 0.002 0.000 0.291 40 I C 0.822 177.047 176.117 0.179 0.000 0.992 40 I CA -1.075 60.286 61.300 0.102 0.000 1.154 40 I CB 1.376 39.393 38.000 0.028 0.000 1.315 40 I HN -0.012 nan 8.210 nan 0.000 0.448 41 L N 5.215 126.490 121.223 0.087 0.000 2.357 41 L HA 0.282 4.623 4.340 0.002 0.000 0.273 41 L C 1.612 178.382 176.870 -0.167 0.000 1.080 41 L CA -0.263 54.575 54.840 -0.004 0.000 0.803 41 L CB 1.092 43.128 42.059 -0.037 0.000 1.174 41 L HN 0.641 nan 8.230 nan 0.000 0.443 42 Q N 1.247 120.700 119.800 -0.577 0.000 2.077 42 Q HA -0.232 4.109 4.340 0.002 0.000 0.206 42 Q C 2.050 177.791 176.000 -0.431 0.000 0.989 42 Q CA 2.461 57.618 55.803 -1.077 0.000 0.853 42 Q CB 0.104 28.129 28.738 -1.188 0.000 0.907 42 Q HN 0.904 nan 8.270 nan 0.000 0.418 43 S N -0.318 115.226 115.700 -0.261 0.000 2.399 43 S HA -0.218 4.253 4.470 0.002 0.000 0.231 43 S C 1.801 176.350 174.600 -0.086 0.000 1.022 43 S CA 1.351 59.467 58.200 -0.140 0.000 0.983 43 S CB -0.350 62.790 63.200 -0.099 0.000 0.803 43 S HN 0.507 nan 8.310 nan 0.000 0.480 44 E N 1.609 121.763 120.200 -0.076 0.000 2.106 44 E HA -0.058 4.293 4.350 0.002 0.000 0.192 44 E C 2.218 178.817 176.600 -0.001 0.000 0.984 44 E CA 0.842 57.227 56.400 -0.025 0.000 0.806 44 E CB -0.451 29.245 29.700 -0.006 0.000 0.750 44 E HN 0.667 nan 8.360 nan 0.000 0.458 45 A N 1.377 124.202 122.820 0.007 0.000 1.986 45 A HA -0.247 4.074 4.320 0.002 0.000 0.220 45 A C 1.817 179.431 177.584 0.051 0.000 1.171 45 A CA 1.709 53.785 52.037 0.065 0.000 0.640 45 A CB -0.548 18.585 19.000 0.221 0.000 0.811 45 A HN 0.356 nan 8.150 nan 0.000 0.451 46 E N -0.388 119.824 120.200 0.020 0.000 2.204 46 E HA -0.128 4.224 4.350 0.002 0.000 0.195 46 E C 1.463 178.077 176.600 0.024 0.000 0.990 46 E CA 0.985 57.398 56.400 0.022 0.000 0.821 46 E CB -0.245 29.454 29.700 -0.001 0.000 0.750 46 E HN 0.665 nan 8.360 nan 0.000 0.477 47 L N 0.741 121.977 121.223 0.021 0.000 2.558 47 L HA 0.151 4.492 4.340 0.002 0.000 0.225 47 L C 0.722 177.613 176.870 0.036 0.000 1.128 47 L CA -0.072 54.782 54.840 0.023 0.000 0.868 47 L CB 0.217 42.286 42.059 0.017 0.000 1.006 47 L HN 0.019 nan 8.230 nan 0.000 0.454 48 I N -0.306 120.293 120.570 0.048 0.000 2.353 48 I HA 0.076 4.247 4.170 0.002 0.000 0.293 48 I C 0.645 176.804 176.117 0.070 0.000 0.992 48 I CA -0.130 61.212 61.300 0.069 0.000 1.268 48 I CB 1.565 39.620 38.000 0.091 0.000 1.387 48 I HN -0.057 nan 8.210 nan 0.000 0.478 49 D N 4.228 124.667 120.400 0.066 0.000 2.397 49 D HA -0.014 4.627 4.640 0.002 0.000 0.262 49 D C 0.497 176.840 176.300 0.071 0.000 1.323 49 D CA 0.480 54.514 54.000 0.056 0.000 0.999 49 D CB 0.273 41.095 40.800 0.038 0.000 0.971 49 D HN 0.544 nan 8.370 nan 0.000 0.338 50 E N -0.472 119.763 120.200 0.058 0.000 2.316 50 E HA 0.089 4.440 4.350 0.002 0.000 0.275 50 E C -1.311 175.350 176.600 0.101 0.000 1.029 50 E CA -0.324 56.108 56.400 0.054 0.000 0.871 50 E CB 0.446 30.153 29.700 0.012 0.000 1.022 50 E HN 0.222 nan 8.360 nan 0.000 0.418 51 Y N 4.041 124.321 120.300 -0.032 0.000 2.364 51 Y HA 0.427 4.979 4.550 0.002 0.000 0.340 51 Y C -1.414 174.452 175.900 -0.057 0.000 0.975 51 Y CA -0.806 57.272 58.100 -0.036 0.000 1.089 51 Y CB 1.329 39.773 38.460 -0.028 0.000 1.192 51 Y HN 0.249 nan 8.280 nan 0.000 0.454 52 V N 6.337 125.674 119.914 -0.962 0.000 2.444 52 V HA 0.269 4.390 4.120 0.002 0.000 0.294 52 V C -0.006 175.425 176.094 -1.106 0.000 1.022 52 V CA -1.183 60.661 62.300 -0.760 0.000 0.850 52 V CB 0.767 32.362 31.823 -0.381 0.000 0.992 52 V HN 1.084 nan 8.190 nan 0.000 0.426 53 C N 4.436 123.237 119.300 -0.833 0.000 2.705 53 C HA 0.358 4.819 4.460 0.002 0.000 0.382 53 C C -0.560 174.193 174.990 -0.396 0.000 1.322 53 C CA -0.865 57.771 59.018 -0.637 0.000 2.290 53 C CB 0.525 27.806 27.740 -0.764 0.000 2.650 53 C HN 0.707 nan 8.230 nan 0.000 0.695 54 P HA -0.139 nan 4.420 nan 0.000 0.216 54 P C 1.750 178.967 177.300 -0.138 0.000 1.153 54 P CA 1.921 64.922 63.100 -0.165 0.000 0.858 54 P CB -0.077 31.557 31.700 -0.109 0.000 0.789 55 Q N -1.547 118.165 119.800 -0.146 0.000 2.079 55 Q HA -0.142 4.199 4.340 0.002 0.000 0.200 55 Q C 2.255 178.207 176.000 -0.079 0.000 0.974 55 Q CA 1.469 57.225 55.803 -0.078 0.000 0.840 55 Q CB -0.818 27.902 28.738 -0.030 0.000 0.898 55 Q HN 0.250 nan 8.270 nan 0.000 0.430 56 C N 0.268 119.500 119.300 -0.113 0.000 2.440 56 C HA -0.125 4.336 4.460 0.002 0.000 0.278 56 C C 2.665 177.591 174.990 -0.106 0.000 1.295 56 C CA 0.857 59.815 59.018 -0.100 0.000 1.738 56 C CB -0.645 27.020 27.740 -0.125 0.000 1.987 56 C HN 0.522 nan 8.230 nan 0.000 0.492 57 Q N 1.308 121.026 119.800 -0.137 0.000 2.124 57 Q HA -0.121 4.220 4.340 0.002 0.000 0.202 57 Q C 2.248 178.202 176.000 -0.077 0.000 0.977 57 Q CA 2.089 57.823 55.803 -0.115 0.000 0.850 57 Q CB -0.371 28.288 28.738 -0.131 0.000 0.901 57 Q HN 0.614 nan 8.270 nan 0.000 0.429 58 S N -0.725 114.934 115.700 -0.068 0.000 2.356 58 S HA -0.126 4.346 4.470 0.002 0.000 0.223 58 S C 1.898 176.476 174.600 -0.037 0.000 1.032 58 S CA 1.532 59.704 58.200 -0.045 0.000 1.005 58 S CB -0.556 62.621 63.200 -0.037 0.000 0.867 58 S HN 0.525 nan 8.310 nan 0.000 0.449 59 T N 2.226 116.757 114.554 -0.038 0.000 2.746 59 T HA -0.090 4.261 4.350 0.002 0.000 0.267 59 T C 1.701 176.384 174.700 -0.029 0.000 1.039 59 T CA 1.151 63.234 62.100 -0.028 0.000 1.142 59 T CB -0.290 68.563 68.868 -0.026 0.000 0.866 59 T HN 0.478 nan 8.240 nan 0.000 0.444 60 E N 0.713 120.889 120.200 -0.040 0.000 2.110 60 E HA -0.145 4.207 4.350 0.002 0.000 0.193 60 E C 1.985 178.567 176.600 -0.030 0.000 0.988 60 E CA 1.069 57.447 56.400 -0.038 0.000 0.804 60 E CB -0.090 29.579 29.700 -0.052 0.000 0.745 60 E HN 0.438 nan 8.360 nan 0.000 0.458 61 D N 0.821 121.201 120.400 -0.032 0.000 2.117 61 D HA -0.051 4.590 4.640 0.002 0.000 0.198 61 D C 0.907 177.198 176.300 -0.016 0.000 0.982 61 D CA 0.833 54.818 54.000 -0.025 0.000 0.828 61 D CB -0.313 40.470 40.800 -0.029 0.000 0.967 61 D HN 0.095 nan 8.370 nan 0.000 0.464 65 V N 0.990 120.918 119.914 0.025 0.000 3.461 65 V HA 0.493 4.615 4.120 0.002 0.000 0.267 65 V C 1.914 178.026 176.094 0.030 0.000 1.186 65 V CA 0.711 63.026 62.300 0.026 0.000 1.154 65 V CB -0.856 30.977 31.823 0.017 0.000 0.802 65 V HN 0.534 nan 8.190 nan 0.000 0.474 66 L N 1.013 122.252 121.223 0.026 0.000 2.556 66 L HA 0.233 4.575 4.340 0.002 0.000 0.226 66 L C 1.420 178.307 176.870 0.028 0.000 1.089 66 L CA 0.602 55.457 54.840 0.026 0.000 0.864 66 L CB -0.124 41.945 42.059 0.017 0.000 1.067 66 L HN 0.482 nan 8.230 nan 0.000 0.477 67 T N -1.793 112.779 114.554 0.029 0.000 2.868 67 T HA 0.301 4.653 4.350 0.002 0.000 0.292 67 T C -2.448 172.279 174.700 0.044 0.000 1.028 67 T CA -1.551 60.566 62.100 0.029 0.000 1.059 67 T CB 0.604 69.485 68.868 0.022 0.000 0.991 67 T HN -0.195 nan 8.240 nan 0.000 0.531 68 P HA 0.196 nan 4.420 nan 0.000 0.266 68 P C -0.455 176.896 177.300 0.084 0.000 1.195 68 P CA -0.286 62.851 63.100 0.063 0.000 0.768 68 P CB 0.289 32.018 31.700 0.049 0.000 0.838 69 L N 2.539 123.840 121.223 0.130 0.000 2.367 69 L HA 0.255 4.597 4.340 0.002 0.000 0.275 69 L C 1.359 178.348 176.870 0.198 0.000 1.129 69 L CA -0.133 54.806 54.840 0.166 0.000 0.839 69 L CB 0.404 42.589 42.059 0.210 0.000 1.133 69 L HN 0.458 nan 8.230 nan 0.000 0.453 70 T N -1.746 112.897 114.554 0.148 0.000 2.849 70 T HA 0.212 4.564 4.350 0.002 0.000 0.276 70 T C 0.926 175.734 174.700 0.180 0.000 0.971 70 T CA -0.823 61.348 62.100 0.118 0.000 0.949 70 T CB 1.428 70.325 68.868 0.047 0.000 1.093 70 T HN 0.463 nan 8.240 nan 0.000 0.545 71 E N 0.157 120.420 120.200 0.106 0.000 2.110 71 E HA -0.077 4.275 4.350 0.002 0.000 0.193 71 E C 2.058 178.725 176.600 0.112 0.000 0.988 71 E CA 0.901 57.365 56.400 0.107 0.000 0.804 71 E CB -0.103 29.619 29.700 0.038 0.000 0.745 71 E HN 0.483 nan 8.360 nan 0.000 0.458 72 K N 0.944 121.373 120.400 0.048 0.000 2.057 72 K HA -0.110 4.212 4.320 0.002 0.000 0.206 72 K C 1.674 178.255 176.600 -0.031 0.000 1.050 72 K CA 0.829 57.114 56.287 -0.004 0.000 0.935 72 K CB -0.362 32.107 32.500 -0.051 0.000 0.715 72 K HN 0.119 nan 8.250 nan 0.000 0.439 73 D N -0.020 120.367 120.400 -0.021 0.000 2.123 73 D HA -0.176 4.465 4.640 0.002 0.000 0.196 73 D C 2.010 178.350 176.300 0.066 0.000 0.992 73 D CA 1.147 55.117 54.000 -0.051 0.000 0.833 73 D CB -0.316 40.513 40.800 0.049 0.000 0.954 73 D HN 0.207 nan 8.370 nan 0.000 0.455 74 Y N 1.545 121.879 120.300 0.056 0.000 2.274 74 Y HA -0.131 4.420 4.550 0.002 0.000 0.290 74 Y C 2.356 178.294 175.900 0.063 0.000 1.145 74 Y CA 1.156 59.295 58.100 0.065 0.000 1.203 74 Y CB 0.002 38.500 38.460 0.065 0.000 0.984 74 Y HN 0.065 nan 8.280 nan 0.000 0.533 75 E N -1.099 119.201 120.200 0.167 0.000 2.106 75 E HA -0.160 4.191 4.350 0.002 0.000 0.192 75 E C 2.474 179.130 176.600 0.093 0.000 0.984 75 E CA 0.869 57.335 56.400 0.110 0.000 0.806 75 E CB -0.413 29.324 29.700 0.062 0.000 0.750 75 E HN 0.560 nan 8.360 nan 0.000 0.458 76 G N 1.258 110.107 108.800 0.081 0.000 2.408 76 G HA2 -0.200 3.762 3.960 0.002 0.000 0.217 76 G HA3 -0.200 3.762 3.960 0.002 0.000 0.217 76 G C 1.591 176.660 174.900 0.282 0.000 1.150 76 G CA 0.236 45.451 45.100 0.192 0.000 0.776 76 G HN 0.073 nan 8.290 nan 0.000 0.542 77 L N 0.221 121.501 121.223 0.094 0.000 2.046 77 L HA -0.071 4.270 4.340 0.002 0.000 0.208 77 L C 2.806 179.650 176.870 -0.043 0.000 1.077 77 L CA 1.660 56.311 54.840 -0.314 0.000 0.747 77 L CB -0.339 41.299 42.059 -0.702 0.000 0.896 77 L HN 0.262 nan 8.230 nan 0.000 0.432 78 K N 0.418 120.860 120.400 0.069 0.000 2.097 78 K HA -0.198 4.124 4.320 0.002 0.000 0.205 78 K C 2.297 178.982 176.600 0.141 0.000 1.050 78 K CA 1.191 57.559 56.287 0.134 0.000 0.938 78 K CB 0.045 32.630 32.500 0.142 0.000 0.718 78 K HN 0.105 nan 8.250 nan 0.000 0.442 79 R N 0.121 120.701 120.500 0.134 0.000 2.073 79 R HA -0.088 4.253 4.340 0.002 0.000 0.234 79 R C 2.244 178.650 176.300 0.177 0.000 1.134 79 R CA 1.494 57.679 56.100 0.142 0.000 0.952 79 R CB -0.196 30.180 30.300 0.127 0.000 0.850 79 R HN 0.047 nan 8.270 nan 0.000 0.433 80 V N 1.172 121.200 119.914 0.190 0.000 2.295 80 V HA -0.260 3.862 4.120 0.002 0.000 0.246 80 V C 2.316 178.594 176.094 0.306 0.000 1.049 80 V CA 1.660 64.107 62.300 0.246 0.000 1.024 80 V CB -0.449 31.505 31.823 0.217 0.000 0.648 80 V HN 0.365 nan 8.190 nan 0.000 0.447 81 L N -0.410 120.991 121.223 0.296 0.000 2.012 81 L HA -0.231 4.111 4.340 0.002 0.000 0.210 81 L C 2.932 179.926 176.870 0.206 0.000 1.073 81 L CA 1.869 56.865 54.840 0.261 0.000 0.748 81 L CB -0.362 41.849 42.059 0.253 0.000 0.891 81 L HN 0.292 nan 8.230 nan 0.000 0.431 82 R N -0.633 119.980 120.500 0.189 0.000 2.096 82 R HA -0.153 4.188 4.340 0.002 0.000 0.235 82 R C 2.456 178.867 176.300 0.186 0.000 1.127 82 R CA 1.622 57.821 56.100 0.163 0.000 0.968 82 R CB -0.473 29.910 30.300 0.139 0.000 0.861 82 R HN 0.524 nan 8.270 nan 0.000 0.440 83 S N 0.856 116.697 115.700 0.236 0.000 2.399 83 S HA -0.065 4.406 4.470 0.002 0.000 0.231 83 S C 2.051 176.846 174.600 0.327 0.000 1.022 83 S CA 0.703 59.084 58.200 0.300 0.000 0.983 83 S CB -0.176 63.260 63.200 0.393 0.000 0.803 83 S HN 0.138 nan 8.310 nan 0.000 0.480 84 L N 1.325 122.742 121.223 0.324 0.000 2.072 84 L HA -0.005 4.336 4.340 0.002 0.000 0.205 84 L C 2.901 179.882 176.870 0.184 0.000 1.079 84 L CA 1.686 56.684 54.840 0.263 0.000 0.752 84 L CB -1.435 40.767 42.059 0.238 0.000 0.906 84 L HN 0.495 nan 8.230 nan 0.000 0.436 85 Q N -0.530 119.367 119.800 0.162 0.000 2.226 85 Q HA -0.125 4.217 4.340 0.002 0.000 0.204 85 Q C 2.010 178.090 176.000 0.133 0.000 0.975 85 Q CA 1.528 57.413 55.803 0.136 0.000 0.866 85 Q CB -0.127 28.680 28.738 0.116 0.000 0.915 85 Q HN 0.495 nan 8.270 nan 0.000 0.440 86 A N 0.023 122.921 122.820 0.131 0.000 2.218 86 A HA -0.049 4.272 4.320 0.002 0.000 0.209 86 A C 0.511 178.141 177.584 0.076 0.000 1.168 86 A CA -0.158 51.938 52.037 0.098 0.000 0.804 86 A CB -0.178 18.874 19.000 0.087 0.000 0.834 86 A HN 0.269 nan 8.150 nan 0.000 0.482 87 H N 1.638 120.690 119.070 -0.030 0.000 2.732 87 H HA 0.177 4.734 4.556 0.002 0.000 0.351 87 H C 0.126 175.441 175.328 -0.023 0.000 1.090 87 H CA 0.447 56.416 56.048 -0.133 0.000 1.431 87 H CB 0.566 30.145 29.762 -0.305 0.000 1.447 87 H HN 0.283 nan 8.280 nan 0.000 0.582 91 W N 1.467 122.752 121.300 -0.025 0.000 2.308 91 W HA -0.110 4.551 4.660 0.003 0.000 0.301 91 W C -1.538 174.870 176.519 -0.185 0.000 1.220 91 W CA 2.062 59.360 57.345 -0.078 0.000 1.240 91 W CB -2.257 27.164 29.460 -0.065 0.000 1.142 91 W HN 0.353 nan 8.180 nan 0.000 0.521 92 P HA -0.050 nan 4.420 nan 0.000 0.229 92 P C 0.691 177.456 177.300 -0.891 0.000 1.160 92 P CA 1.214 63.613 63.100 -1.169 0.000 0.777 92 P CB -0.528 30.161 31.700 -1.684 0.000 0.814 93 F N -2.258 117.596 119.950 -0.159 0.000 2.661 93 F HA 0.282 4.810 4.527 0.002 0.000 0.306 93 F C 1.682 177.430 175.800 -0.086 0.000 1.094 93 F CA -0.246 57.676 58.000 -0.130 0.000 1.254 93 F CB -0.971 37.947 39.000 -0.137 0.000 1.040 93 F HN -0.244 nan 8.300 nan 0.000 0.562 94 L N -0.577 120.680 121.223 0.056 0.000 2.141 94 L HA -0.038 4.303 4.340 0.002 0.000 0.209 94 L C 0.783 177.673 176.870 0.034 0.000 1.094 94 L CA 1.335 56.211 54.840 0.061 0.000 0.763 94 L CB -0.190 41.912 42.059 0.071 0.000 0.908 94 L HN 0.049 nan 8.230 nan 0.000 0.437 95 E N -1.651 118.556 120.200 0.013 0.000 2.433 95 E HA 0.405 4.756 4.350 0.002 0.000 0.273 95 E C -2.417 174.171 176.600 -0.020 0.000 0.950 95 E CA -2.258 54.143 56.400 0.001 0.000 0.796 95 E CB 1.035 30.738 29.700 0.006 0.000 1.330 95 E HN -0.260 nan 8.360 nan 0.000 0.455 96 P HA 0.007 nan 4.420 nan 0.000 0.267 96 P C -0.254 177.018 177.300 -0.047 0.000 1.200 96 P CA -0.085 63.015 63.100 0.000 0.000 0.772 96 P CB 0.398 32.122 31.700 0.040 0.000 0.855 97 V N 2.944 122.769 119.914 -0.148 0.000 2.763 97 V HA -0.026 4.096 4.120 0.002 0.000 0.306 97 V C 0.790 176.820 176.094 -0.107 0.000 1.059 97 V CA 0.518 62.615 62.300 -0.338 0.000 1.138 97 V CB 0.210 31.403 31.823 -1.050 0.000 0.940 97 V HN 0.563 nan 8.190 nan 0.000 0.489 98 D N 5.491 125.823 120.400 -0.115 0.000 2.280 98 D HA 0.263 4.904 4.640 0.002 0.000 0.243 98 D C -1.668 174.637 176.300 0.007 0.000 1.129 98 D CA -1.980 52.012 54.000 -0.014 0.000 0.848 98 D CB 2.151 42.940 40.800 -0.018 0.000 1.107 98 D HN 0.199 nan 8.370 nan 0.000 0.471 99 P HA -0.141 nan 4.420 nan 0.000 0.216 99 P C 0.880 178.224 177.300 0.073 0.000 1.154 99 P CA 0.972 64.159 63.100 0.145 0.000 0.865 99 P CB 0.300 32.096 31.700 0.161 0.000 0.789 100 N N -0.780 117.948 118.700 0.047 0.000 2.443 100 N HA -0.114 4.627 4.740 0.002 0.000 0.184 100 N C 0.775 176.305 175.510 0.032 0.000 1.037 100 N CA 1.113 54.186 53.050 0.038 0.000 0.896 100 N CB -0.471 38.033 38.487 0.028 0.000 0.959 100 N HN 0.256 nan 8.380 nan 0.000 0.442 101 D N -0.056 120.351 120.400 0.011 0.000 2.355 101 D HA 0.156 4.797 4.640 0.002 0.000 0.206 101 D C 0.177 176.474 176.300 -0.006 0.000 1.010 101 D CA 0.339 54.341 54.000 0.003 0.000 0.875 101 D CB 0.428 41.215 40.800 -0.022 0.000 0.966 101 D HN 0.110 nan 8.370 nan 0.000 0.512 102 A N 1.473 124.280 122.820 -0.021 0.000 2.466 102 A HA 0.534 4.855 4.320 0.002 0.000 0.291 102 A C -2.679 175.001 177.584 0.161 0.000 1.234 102 A CA -1.374 50.687 52.037 0.039 0.000 0.752 102 A CB 1.032 19.871 19.000 -0.269 0.000 1.153 102 A HN -0.211 nan 8.150 nan 0.000 0.458 103 P HA 0.113 nan 4.420 nan 0.000 0.261 103 P C 0.147 177.595 177.300 0.247 0.000 1.183 103 P CA 1.117 64.329 63.100 0.187 0.000 0.761 103 P CB 0.390 32.173 31.700 0.138 0.000 0.785 104 D N 2.167 122.678 120.400 0.185 0.000 2.860 104 D HA -0.299 4.342 4.640 0.002 0.000 0.229 104 D C 0.498 176.903 176.300 0.174 0.000 1.169 104 D CA 0.743 54.846 54.000 0.171 0.000 0.737 104 D CB -1.538 39.341 40.800 0.132 0.000 1.080 104 D HN 0.422 nan 8.370 nan 0.000 0.424 105 Y N -0.082 120.200 120.300 -0.030 0.000 2.081 105 Y HA -0.284 4.268 4.550 0.004 0.000 0.280 105 Y C 1.544 177.215 175.900 -0.381 0.000 1.163 105 Y CA 2.209 60.058 58.100 -0.418 0.000 1.135 105 Y CB -0.506 37.481 38.460 -0.787 0.000 0.970 105 Y HN 0.312 nan 8.280 nan 0.000 0.498 106 Y N -0.643 119.640 120.300 -0.027 0.000 2.632 106 Y HA 0.074 4.625 4.550 0.001 0.000 0.301 106 Y C 2.339 178.197 175.900 -0.070 0.000 1.172 106 Y CA 0.744 58.799 58.100 -0.075 0.000 1.328 106 Y CB -0.527 37.945 38.460 0.021 0.000 1.016 106 Y HN 0.209 nan 8.280 nan 0.000 0.529 107 G N -1.555 107.271 108.800 0.044 0.000 2.838 107 G HA2 0.029 3.991 3.960 0.002 0.000 0.210 107 G HA3 0.029 3.991 3.960 0.002 0.000 0.210 107 G C 1.306 176.215 174.900 0.016 0.000 1.153 107 G CA 0.552 45.680 45.100 0.046 0.000 0.778 107 G HN 0.275 nan 8.290 nan 0.000 0.539 108 V N 0.836 120.727 119.914 -0.038 0.000 2.908 108 V HA 0.286 4.408 4.120 0.002 0.000 0.240 108 V C 0.525 176.590 176.094 -0.049 0.000 1.117 108 V CA 0.301 62.614 62.300 0.022 0.000 1.133 108 V CB 0.305 32.204 31.823 0.128 0.000 0.857 108 V HN 0.085 nan 8.190 nan 0.000 0.478 109 I N 1.992 122.361 120.570 -0.334 0.000 2.297 109 I HA 0.318 4.489 4.170 0.002 0.000 0.291 109 I C 0.798 176.777 176.117 -0.230 0.000 1.033 109 I CA -0.109 60.962 61.300 -0.381 0.000 1.253 109 I CB 1.309 38.819 38.000 -0.816 0.000 1.396 109 I HN 0.174 nan 8.210 nan 0.000 0.476 110 K N 4.174 124.490 120.400 -0.140 0.000 2.400 110 K HA 0.131 4.453 4.320 0.002 0.000 0.194 110 K C 0.179 176.751 176.600 -0.046 0.000 1.033 110 K CA 0.492 56.739 56.287 -0.066 0.000 1.021 110 K CB 0.438 32.902 32.500 -0.059 0.000 0.808 110 K HN 0.533 nan 8.250 nan 0.000 0.505 111 E N 1.768 121.922 120.200 -0.076 0.000 3.108 111 E HA 0.164 4.515 4.350 0.002 0.000 0.228 111 E C -2.414 174.158 176.600 -0.048 0.000 1.176 111 E CA -1.527 54.842 56.400 -0.051 0.000 0.881 111 E CB 1.496 31.155 29.700 -0.069 0.000 1.354 111 E HN 0.054 nan 8.360 nan 0.000 0.400 115 L N 0.382 121.566 121.223 -0.065 0.000 2.141 115 L HA -0.049 4.292 4.340 0.002 0.000 0.209 115 L C 2.754 179.618 176.870 -0.011 0.000 1.094 115 L CA 1.829 56.637 54.840 -0.053 0.000 0.763 115 L CB -0.565 41.492 42.059 -0.002 0.000 0.908 115 L HN 0.619 nan 8.230 nan 0.000 0.437 116 A N -0.544 122.275 122.820 -0.001 0.000 1.898 116 A HA -0.054 4.268 4.320 0.002 0.000 0.216 116 A C 1.569 179.152 177.584 -0.002 0.000 1.181 116 A CA 1.183 53.227 52.037 0.011 0.000 0.620 116 A CB -0.615 18.391 19.000 0.010 0.000 0.819 116 A HN 0.331 nan 8.150 nan 0.000 0.442 120 E N 1.396 121.634 120.200 0.064 0.000 2.106 120 E HA -0.133 4.219 4.350 0.002 0.000 0.192 120 E C 1.880 178.503 176.600 0.038 0.000 0.984 120 E CA 0.929 57.352 56.400 0.038 0.000 0.806 120 E CB 0.126 29.822 29.700 -0.007 0.000 0.750 120 E HN 0.184 nan 8.360 nan 0.000 0.458 121 R N -0.028 120.470 120.500 -0.002 0.000 2.096 121 R HA -0.096 4.245 4.340 0.002 0.000 0.235 121 R C 2.487 178.892 176.300 0.175 0.000 1.127 121 R CA 1.208 57.256 56.100 -0.087 0.000 0.968 121 R CB -0.152 29.884 30.300 -0.440 0.000 0.861 121 R HN 0.085 nan 8.270 nan 0.000 0.440 122 V N 0.955 121.095 119.914 0.378 0.000 2.358 122 V HA -0.269 3.852 4.120 0.002 0.000 0.246 122 V C 2.448 178.784 176.094 0.404 0.000 1.047 122 V CA 1.775 64.407 62.300 0.553 0.000 1.035 122 V CB -0.498 31.597 31.823 0.454 0.000 0.658 122 V HN 0.387 nan 8.190 nan 0.000 0.452 123 Q N 0.774 120.713 119.800 0.231 0.000 2.096 123 Q HA -0.223 4.119 4.340 0.002 0.000 0.204 123 Q C 2.109 178.158 176.000 0.081 0.000 0.982 123 Q CA 1.780 57.666 55.803 0.138 0.000 0.850 123 Q CB -0.048 28.747 28.738 0.095 0.000 0.901 123 Q HN 0.758 nan 8.270 nan 0.000 0.422 124 R N -0.512 120.037 120.500 0.082 0.000 2.449 124 R HA 0.162 4.504 4.340 0.002 0.000 0.262 124 R C -0.355 175.967 176.300 0.037 0.000 1.006 124 R CA -0.289 55.837 56.100 0.042 0.000 1.104 124 R CB 0.334 30.659 30.300 0.041 0.000 1.206 124 R HN 0.012 nan 8.270 nan 0.000 0.538 125 R N 0.496 121.021 120.500 0.041 0.000 3.322 125 R HA -0.255 4.086 4.340 0.002 0.000 0.253 125 R C 0.011 176.395 176.300 0.139 0.000 0.987 125 R CA 0.910 56.992 56.100 -0.030 0.000 0.666 125 R CB -2.839 27.285 30.300 -0.294 0.000 1.072 125 R HN 0.611 nan 8.270 nan 0.000 0.447 126 Y N -0.035 120.266 120.300 0.000 0.000 2.293 126 Y HA -0.106 4.445 4.550 0.002 0.000 0.291 126 Y C 0.520 176.341 175.900 -0.132 0.000 1.137 126 Y CA 1.154 59.160 58.100 -0.158 0.000 1.202 126 Y CB 0.162 38.407 38.460 -0.358 0.000 0.990 126 Y HN 0.202 nan 8.280 nan 0.000 0.537 127 Y N 1.730 122.266 120.300 0.393 0.000 2.335 127 Y HA 0.185 4.736 4.550 0.002 0.000 0.331 127 Y C 1.222 177.239 175.900 0.195 0.000 1.094 127 Y CA -0.262 57.981 58.100 0.238 0.000 1.253 127 Y CB 0.788 39.410 38.460 0.271 0.000 1.203 127 Y HN 0.145 nan 8.280 nan 0.000 0.508 128 E N 1.667 121.996 120.200 0.216 0.000 2.447 128 E HA 0.137 4.488 4.350 0.002 0.000 0.204 128 E C -0.452 176.233 176.600 0.143 0.000 0.977 128 E CA 0.253 56.745 56.400 0.155 0.000 0.950 128 E CB 0.596 30.327 29.700 0.052 0.000 0.975 128 E HN 0.545 nan 8.360 nan 0.000 0.496 129 K N 0.440 120.926 120.400 0.142 0.000 2.502 129 K HA 0.217 4.538 4.320 0.002 0.000 0.257 129 K C -0.022 176.627 176.600 0.083 0.000 0.938 129 K CA -0.565 55.779 56.287 0.096 0.000 0.819 129 K CB 2.316 34.859 32.500 0.072 0.000 1.333 129 K HN -0.162 nan 8.250 nan 0.000 0.434 130 L N 1.642 122.887 121.223 0.037 0.000 2.079 130 L HA -0.176 4.166 4.340 0.002 0.000 0.210 130 L C 2.207 179.100 176.870 0.037 0.000 1.081 130 L CA 2.197 57.029 54.840 -0.013 0.000 0.752 130 L CB -0.595 41.448 42.059 -0.027 0.000 0.896 130 L HN 0.955 nan 8.230 nan 0.000 0.433 131 T N -1.255 113.329 114.554 0.049 0.000 2.803 131 T HA -0.221 4.130 4.350 0.002 0.000 0.269 131 T C 1.694 176.437 174.700 0.072 0.000 1.052 131 T CA 1.913 64.045 62.100 0.053 0.000 1.136 131 T CB -0.157 68.737 68.868 0.044 0.000 0.864 131 T HN 0.593 nan 8.240 nan 0.000 0.467 132 E N -0.527 119.744 120.200 0.119 0.000 2.107 132 E HA -0.016 4.335 4.350 0.002 0.000 0.191 132 E C 1.767 178.449 176.600 0.138 0.000 0.982 132 E CA 1.008 57.532 56.400 0.206 0.000 0.809 132 E CB -0.263 29.649 29.700 0.354 0.000 0.756 132 E HN 0.592 nan 8.360 nan 0.000 0.459 133 F N 1.280 121.051 119.950 -0.298 0.000 2.102 133 F HA -0.206 4.322 4.527 0.002 0.000 0.298 133 F C 2.072 177.680 175.800 -0.320 0.000 1.105 133 F CA 1.069 58.625 58.000 -0.741 0.000 1.239 133 F CB -0.188 38.342 39.000 -0.783 0.000 0.991 133 F HN -0.210 nan 8.300 nan 0.000 0.474 134 V N 0.636 120.548 119.914 -0.002 0.000 2.407 134 V HA -0.315 3.806 4.120 0.002 0.000 0.248 134 V C 2.733 178.771 176.094 -0.093 0.000 1.055 134 V CA 1.718 64.040 62.300 0.036 0.000 1.049 134 V CB -1.627 30.274 31.823 0.130 0.000 0.662 134 V HN 0.501 nan 8.190 nan 0.000 0.455 135 A N -0.600 122.180 122.820 -0.067 0.000 1.877 135 A HA -0.145 4.176 4.320 0.002 0.000 0.216 135 A C 1.313 178.806 177.584 -0.151 0.000 1.186 135 A CA 1.366 53.363 52.037 -0.067 0.000 0.620 135 A CB -0.479 18.522 19.000 0.002 0.000 0.822 135 A HN 0.521 nan 8.150 nan 0.000 0.443 139 K N 1.554 121.766 120.400 -0.313 0.000 2.057 139 K HA 0.079 4.400 4.320 0.002 0.000 0.207 139 K C 2.026 178.436 176.600 -0.317 0.000 1.049 139 K CA 1.428 57.563 56.287 -0.253 0.000 0.931 139 K CB -0.236 32.136 32.500 -0.212 0.000 0.714 139 K HN 0.372 nan 8.250 nan 0.000 0.440 140 I N 0.469 120.720 120.570 -0.532 0.000 2.163 140 I HA -0.287 3.884 4.170 0.002 0.000 0.243 140 I C 1.893 177.674 176.117 -0.560 0.000 1.085 140 I CA 1.278 62.212 61.300 -0.610 0.000 1.347 140 I CB -0.333 37.094 38.000 -0.954 0.000 1.044 140 I HN 0.101 nan 8.210 nan 0.000 0.408 141 F N 0.810 120.510 119.950 -0.417 0.000 2.163 141 F HA -0.152 4.376 4.527 0.002 0.000 0.297 141 F C 2.291 177.945 175.800 -0.244 0.000 1.094 141 F CA 0.889 58.652 58.000 -0.395 0.000 1.290 141 F CB -1.107 37.682 39.000 -0.351 0.000 1.017 141 F HN 0.067 nan 8.300 nan 0.000 0.483 142 D N -0.012 120.370 120.400 -0.030 0.000 2.144 142 D HA -0.131 4.510 4.640 0.002 0.000 0.200 142 D C 1.928 178.226 176.300 -0.003 0.000 0.978 142 D CA 0.898 54.881 54.000 -0.029 0.000 0.833 142 D CB -0.417 40.348 40.800 -0.059 0.000 0.961 142 D HN 0.143 nan 8.370 nan 0.000 0.470 143 N N 0.189 118.869 118.700 -0.034 0.000 2.084 143 N HA -0.131 4.611 4.740 0.002 0.000 0.190 143 N C 1.987 177.590 175.510 0.154 0.000 1.030 143 N CA 0.588 53.654 53.050 0.026 0.000 0.849 143 N CB -0.864 37.618 38.487 -0.008 0.000 1.012 143 N HN 0.234 nan 8.380 nan 0.000 0.423 144 C N 1.274 120.654 119.300 0.133 0.000 2.429 144 C HA 0.025 4.487 4.460 0.002 0.000 0.277 144 C C 2.649 177.746 174.990 0.180 0.000 1.262 144 C CA 0.711 59.864 59.018 0.224 0.000 1.733 144 C CB -0.872 27.036 27.740 0.281 0.000 2.010 144 C HN 0.357 nan 8.230 nan 0.000 0.483 145 R N -1.789 118.723 120.500 0.020 0.000 2.189 145 R HA -0.063 4.278 4.340 0.002 0.000 0.223 145 R C 1.956 178.379 176.300 0.204 0.000 1.092 145 R CA 1.450 57.487 56.100 -0.106 0.000 0.989 145 R CB -0.410 29.698 30.300 -0.320 0.000 0.876 145 R HN 0.801 nan 8.270 nan 0.000 0.457 146 Y N -1.476 118.873 120.300 0.081 0.000 2.301 146 Y HA -0.109 4.441 4.550 0.000 0.000 0.295 146 Y C 1.673 177.639 175.900 0.109 0.000 1.119 146 Y CA 0.970 59.120 58.100 0.083 0.000 1.162 146 Y CB -0.066 38.413 38.460 0.031 0.000 1.046 146 Y HN 0.049 nan 8.280 nan 0.000 0.538 147 Y N 0.941 121.310 120.300 0.115 0.000 2.243 147 Y HA 0.072 4.623 4.550 0.001 0.000 0.293 147 Y C -0.012 175.911 175.900 0.039 0.000 1.124 147 Y CA 1.007 59.127 58.100 0.033 0.000 1.159 147 Y CB -0.305 38.215 38.460 0.100 0.000 1.008 147 Y HN 0.028 nan 8.280 nan 0.000 0.527 148 N N 2.129 120.911 118.700 0.136 0.000 2.487 148 N HA 0.243 4.984 4.740 0.002 0.000 0.292 148 N C -2.751 172.850 175.510 0.152 0.000 1.108 148 N CA -1.831 51.278 53.050 0.099 0.000 0.956 148 N CB 0.639 39.294 38.487 0.281 0.000 1.176 148 N HN 0.016 nan 8.380 nan 0.000 0.484 149 P HA -0.006 nan 4.420 nan 0.000 0.269 149 P C 0.209 177.438 177.300 -0.118 0.000 1.215 149 P CA -0.155 62.930 63.100 -0.026 0.000 0.780 149 P CB 0.784 32.453 31.700 -0.051 0.000 0.898 150 S N 0.305 115.763 115.700 -0.402 0.000 2.442 150 S HA -0.168 4.303 4.470 0.002 0.000 0.236 150 S C 1.058 175.286 174.600 -0.620 0.000 1.007 150 S CA 1.277 58.845 58.200 -1.053 0.000 0.965 150 S CB -0.858 61.905 63.200 -0.728 0.000 0.773 150 S HN 0.643 nan 8.310 nan 0.000 0.504 151 D N 0.970 121.214 120.400 -0.260 0.000 2.340 151 D HA 0.163 4.804 4.640 0.002 0.000 0.217 151 D C 0.319 176.605 176.300 -0.022 0.000 1.081 151 D CA -0.112 53.815 54.000 -0.121 0.000 0.842 151 D CB -0.108 40.643 40.800 -0.082 0.000 0.934 151 D HN 0.330 nan 8.370 nan 0.000 0.511 152 S N 1.650 117.370 115.700 0.033 0.000 2.565 152 S HA 0.227 4.698 4.470 0.002 0.000 0.274 152 S C -1.334 173.366 174.600 0.167 0.000 1.309 152 S CA -1.207 57.079 58.200 0.143 0.000 1.043 152 S CB 1.541 64.896 63.200 0.259 0.000 0.939 152 S HN -0.118 nan 8.310 nan 0.000 0.504 153 P HA -0.070 nan 4.420 nan 0.000 0.222 153 P C 0.995 178.308 177.300 0.022 0.000 1.147 153 P CA 1.066 64.182 63.100 0.027 0.000 0.790 153 P CB -0.071 31.596 31.700 -0.055 0.000 0.780 154 F N -1.074 118.950 119.950 0.123 0.000 2.134 154 F HA -0.151 4.378 4.527 0.003 0.000 0.299 154 F C 2.714 178.617 175.800 0.172 0.000 1.097 154 F CA 1.260 59.287 58.000 0.046 0.000 1.264 154 F CB -1.611 37.417 39.000 0.046 0.000 1.001 154 F HN -0.138 nan 8.300 nan 0.000 0.479 155 Y N 0.967 121.432 120.300 0.276 0.000 2.181 155 Y HA -0.255 4.295 4.550 0.001 0.000 0.288 155 Y C 2.478 178.458 175.900 0.133 0.000 1.146 155 Y CA 1.633 59.849 58.100 0.193 0.000 1.164 155 Y CB -0.421 38.120 38.460 0.136 0.000 0.982 155 Y HN -0.023 nan 8.280 nan 0.000 0.515 156 Q N -0.922 119.096 119.800 0.364 0.000 2.167 156 Q HA -0.184 4.157 4.340 0.002 0.000 0.202 156 Q C 2.560 178.641 176.000 0.134 0.000 0.970 156 Q CA 1.465 57.405 55.803 0.228 0.000 0.855 156 Q CB -1.117 27.718 28.738 0.161 0.000 0.911 156 Q HN 0.548 nan 8.270 nan 0.000 0.438 157 C N 0.357 119.742 119.300 0.141 0.000 2.425 157 C HA -0.092 4.369 4.460 0.002 0.000 0.277 157 C C 2.778 177.857 174.990 0.149 0.000 1.280 157 C CA 0.732 59.830 59.018 0.133 0.000 1.744 157 C CB -1.128 26.637 27.740 0.042 0.000 1.989 157 C HN 0.579 nan 8.230 nan 0.000 0.491 158 A N 0.256 123.171 122.820 0.158 0.000 1.930 158 A HA -0.134 4.187 4.320 0.002 0.000 0.217 158 A C 2.132 179.494 177.584 -0.370 0.000 1.175 158 A CA 1.389 53.355 52.037 -0.119 0.000 0.627 158 A CB -0.402 18.554 19.000 -0.074 0.000 0.815 158 A HN 0.588 nan 8.150 nan 0.000 0.443 159 E N -0.013 120.072 120.200 -0.191 0.000 2.051 159 E HA -0.126 4.225 4.350 0.002 0.000 0.192 159 E C 2.239 178.734 176.600 -0.175 0.000 0.991 159 E CA 1.449 57.750 56.400 -0.165 0.000 0.799 159 E CB -0.576 29.124 29.700 -0.001 0.000 0.748 159 E HN 0.401 nan 8.360 nan 0.000 0.449 160 V N 1.830 121.681 119.914 -0.105 0.000 2.307 160 V HA -0.218 3.903 4.120 0.002 0.000 0.245 160 V C 2.592 178.585 176.094 -0.167 0.000 1.045 160 V CA 1.284 63.544 62.300 -0.067 0.000 1.024 160 V CB -0.498 31.335 31.823 0.017 0.000 0.651 160 V HN 0.221 nan 8.190 nan 0.000 0.449 161 L N -0.175 120.855 121.223 -0.321 0.000 2.083 161 L HA -0.207 4.134 4.340 0.002 0.000 0.209 161 L C 2.634 179.229 176.870 -0.459 0.000 1.083 161 L CA 2.047 56.647 54.840 -0.400 0.000 0.752 161 L CB -0.372 41.513 42.059 -0.290 0.000 0.899 161 L HN 0.499 nan 8.230 nan 0.000 0.433 162 E N -0.774 118.834 120.200 -0.987 0.000 2.072 162 E HA -0.238 4.113 4.350 0.002 0.000 0.191 162 E C 2.285 178.777 176.600 -0.180 0.000 0.985 162 E CA 1.337 57.235 56.400 -0.837 0.000 0.801 162 E CB 0.069 29.197 29.700 -0.953 0.000 0.750 162 E HN 0.265 nan 8.360 nan 0.000 0.452 163 S N -0.646 114.965 115.700 -0.148 0.000 2.368 163 S HA -0.179 4.293 4.470 0.002 0.000 0.225 163 S C 1.672 176.294 174.600 0.037 0.000 1.030 163 S CA 1.162 59.342 58.200 -0.033 0.000 0.999 163 S CB -0.482 62.712 63.200 -0.010 0.000 0.844 163 S HN 0.479 nan 8.310 nan 0.000 0.459 164 F N 1.207 121.125 119.950 -0.054 0.000 2.102 164 F HA -0.026 4.502 4.527 0.002 0.000 0.298 164 F C 1.793 177.636 175.800 0.072 0.000 1.105 164 F CA 1.716 59.729 58.000 0.022 0.000 1.239 164 F CB -0.672 38.329 39.000 0.001 0.000 0.991 164 F HN 0.370 nan 8.300 nan 0.000 0.474 165 F N 0.415 120.402 119.950 0.062 0.000 2.102 165 F HA -0.177 4.352 4.527 0.002 0.000 0.298 165 F C 2.140 177.907 175.800 -0.055 0.000 1.105 165 F CA 1.791 59.815 58.000 0.039 0.000 1.239 165 F CB -1.044 38.045 39.000 0.148 0.000 0.991 165 F HN -0.159 nan 8.300 nan 0.000 0.474 166 V N 0.538 120.326 119.914 -0.211 0.000 2.332 166 V HA -0.350 3.771 4.120 0.002 0.000 0.248 166 V C 2.416 178.331 176.094 -0.299 0.000 1.055 166 V CA 2.267 64.384 62.300 -0.305 0.000 1.038 166 V CB -0.915 30.837 31.823 -0.120 0.000 0.651 166 V HN 0.446 nan 8.190 nan 0.000 0.450 167 Q N 0.261 119.911 119.800 -0.249 0.000 2.079 167 Q HA -0.173 4.169 4.340 0.002 0.000 0.200 167 Q C 2.221 178.055 176.000 -0.277 0.000 0.974 167 Q CA 1.645 57.308 55.803 -0.234 0.000 0.840 167 Q CB -0.359 28.245 28.738 -0.224 0.000 0.898 167 Q HN 0.322 nan 8.270 nan 0.000 0.430 168 K N -0.198 119.976 120.400 -0.377 0.000 2.209 168 K HA -0.094 4.227 4.320 0.002 0.000 0.204 168 K C 1.552 178.024 176.600 -0.215 0.000 1.048 168 K CA 0.698 56.805 56.287 -0.300 0.000 0.940 168 K CB -0.190 32.142 32.500 -0.279 0.000 0.729 168 K HN 0.272 nan 8.250 nan 0.000 0.451 169 L N 1.019 122.034 121.223 -0.346 0.000 2.509 169 L HA 0.041 4.382 4.340 0.002 0.000 0.222 169 L C 0.148 176.941 176.870 -0.128 0.000 1.123 169 L CA 0.780 55.434 54.840 -0.310 0.000 0.856 169 L CB -0.145 41.563 42.059 -0.585 0.000 0.985 169 L HN -0.104 nan 8.230 nan 0.000 0.456 170 K N 0.064 120.385 120.400 -0.132 0.000 2.484 170 K HA 0.249 4.570 4.320 0.002 0.000 0.280 170 K C 1.073 177.661 176.600 -0.021 0.000 1.013 170 K CA 0.722 56.964 56.287 -0.074 0.000 1.029 170 K CB -0.189 32.261 32.500 -0.085 0.000 0.902 170 K HN 0.300 nan 8.250 nan 0.000 0.481 171 G N 3.182 111.978 108.800 -0.005 0.000 2.198 171 G HA2 -0.306 3.656 3.960 0.002 0.000 0.260 171 G HA3 -0.306 3.656 3.960 0.002 0.000 0.260 171 G C 0.403 175.312 174.900 0.015 0.000 1.025 171 G CA 0.325 45.422 45.100 -0.005 0.000 0.769 171 G HN 0.705 nan 8.290 nan 0.000 0.507 172 F N 0.533 120.425 119.950 -0.096 0.000 2.075 172 F HA 0.209 4.738 4.527 0.002 0.000 0.297 172 F C 1.688 177.438 175.800 -0.083 0.000 1.113 172 F CA 2.159 60.099 58.000 -0.099 0.000 1.218 172 F CB 0.054 38.980 39.000 -0.124 0.000 0.984 172 F HN 0.265 nan 8.300 nan 0.000 0.472 173 K N 0.000 120.369 120.400 -0.052 0.000 2.780 173 K HA 0.000 4.321 4.320 0.002 0.000 0.191 173 K CA 0.000 56.208 56.287 -0.132 0.000 0.838 173 K CB 0.000 32.497 32.500 -0.004 0.000 1.064 173 K HN 0.000 nan 8.250 nan 0.000 0.543