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 2xd0_1_Z DATA FIRST_RESID 1 DATA SEQUENCE MKFYTISSKY IEYLKEFDDK VPNSEDPTYQ NPKAFIGIVL EIQGHKYLAP DATA SEQUENCE LTSPKKWHNN VKESSLSCFK LHENGVPENQ LGLINLKFMI PIIEAEVSLL DATA SEQUENCE DLGNMPNTPY KRMLYKQLQF IRANSDKIAS KSDTLRNLVL QGKMQGTCNF DATA SEQUENCE SLLEEKYRDF GK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.214 176.300 -0.144 0.000 1.140 1 M CA 0.000 55.257 55.300 -0.071 0.000 0.988 1 M CB 0.000 32.535 32.600 -0.109 0.000 1.302 2 K N 0.737 121.065 120.400 -0.120 0.000 2.522 2 K HA 0.734 5.054 4.320 -0.001 0.000 0.275 2 K C -1.752 174.670 176.600 -0.297 0.000 1.006 2 K CA -0.792 55.322 56.287 -0.288 0.000 0.890 2 K CB 2.421 34.785 32.500 -0.227 0.000 1.475 2 K HN 0.371 nan 8.250 nan 0.000 0.441 3 F N 1.238 121.120 119.950 -0.112 0.000 2.396 3 F HA 0.378 4.905 4.527 -0.000 0.000 0.343 3 F C -0.088 175.617 175.800 -0.158 0.000 1.104 3 F CA 0.060 58.041 58.000 -0.031 0.000 1.161 3 F CB 0.416 39.384 39.000 -0.053 0.000 1.146 3 F HN 0.290 nan 8.300 nan 0.000 0.522 4 Y N -0.528 119.956 120.300 0.307 0.000 2.605 4 Y HA 0.591 5.140 4.550 -0.001 0.000 0.343 4 Y C 0.164 176.213 175.900 0.248 0.000 1.036 4 Y CA -1.046 57.180 58.100 0.210 0.000 1.065 4 Y CB 2.346 40.888 38.460 0.135 0.000 1.288 4 Y HN 0.591 nan 8.280 nan 0.000 0.481 5 T N -0.667 114.087 114.554 0.333 0.000 2.930 5 T HA 0.836 5.186 4.350 -0.001 0.000 0.290 5 T C -0.964 173.807 174.700 0.118 0.000 1.052 5 T CA -0.766 61.489 62.100 0.259 0.000 1.017 5 T CB 1.582 70.569 68.868 0.198 0.000 1.137 5 T HN 0.449 nan 8.240 nan 0.000 0.511 6 I N 1.986 122.578 120.570 0.035 0.000 2.498 6 I HA 0.359 4.529 4.170 -0.001 0.000 0.290 6 I C 0.587 176.735 176.117 0.052 0.000 1.032 6 I CA -1.090 60.176 61.300 -0.057 0.000 1.073 6 I CB 2.348 40.167 38.000 -0.301 0.000 1.251 6 I HN 0.951 nan 8.210 nan 0.000 0.426 7 S N 3.333 119.074 115.700 0.067 0.000 2.558 7 S HA 0.032 4.502 4.470 -0.001 0.000 0.291 7 S C 1.006 175.697 174.600 0.151 0.000 1.306 7 S CA -0.353 57.916 58.200 0.115 0.000 1.056 7 S CB 1.062 64.338 63.200 0.128 0.000 0.836 7 S HN 0.666 nan 8.310 nan 0.000 0.504 8 S N 3.405 119.190 115.700 0.141 0.000 2.399 8 S HA -0.106 4.364 4.470 -0.001 0.000 0.231 8 S C 1.645 176.340 174.600 0.158 0.000 1.022 8 S CA 1.529 59.811 58.200 0.137 0.000 0.983 8 S CB -0.339 62.929 63.200 0.114 0.000 0.803 8 S HN 0.840 nan 8.310 nan 0.000 0.480 9 K N 0.595 121.116 120.400 0.202 0.000 2.148 9 K HA 0.001 4.320 4.320 -0.001 0.000 0.204 9 K C 1.710 178.530 176.600 0.366 0.000 1.050 9 K CA 0.851 57.301 56.287 0.271 0.000 0.942 9 K CB -0.519 32.156 32.500 0.292 0.000 0.724 9 K HN 0.444 nan 8.250 nan 0.000 0.446 10 Y N 0.938 121.309 120.300 0.119 0.000 2.286 10 Y HA -0.011 4.538 4.550 -0.001 0.000 0.293 10 Y C 1.612 177.494 175.900 -0.029 0.000 1.124 10 Y CA 0.822 58.822 58.100 -0.166 0.000 1.178 10 Y CB 0.108 38.350 38.460 -0.364 0.000 1.010 10 Y HN -0.130 nan 8.280 nan 0.000 0.536 11 I N 0.714 121.286 120.570 0.003 0.000 2.179 11 I HA -0.276 3.894 4.170 -0.001 0.000 0.242 11 I C 2.146 178.246 176.117 -0.029 0.000 1.088 11 I CA 1.609 62.883 61.300 -0.044 0.000 1.357 11 I CB -1.236 36.804 38.000 0.067 0.000 1.051 11 I HN 0.363 nan 8.210 nan 0.000 0.409 12 E N -0.206 120.026 120.200 0.054 0.000 2.085 12 E HA -0.286 4.064 4.350 -0.001 0.000 0.194 12 E C 2.198 178.840 176.600 0.070 0.000 0.994 12 E CA 1.514 57.954 56.400 0.065 0.000 0.801 12 E CB -0.375 29.389 29.700 0.107 0.000 0.743 12 E HN 0.494 nan 8.360 nan 0.000 0.453 13 Y N 1.477 121.781 120.300 0.007 0.000 2.114 13 Y HA -0.217 4.332 4.550 -0.001 0.000 0.284 13 Y C 1.933 177.855 175.900 0.037 0.000 1.143 13 Y CA 1.510 59.647 58.100 0.062 0.000 1.135 13 Y CB -0.311 38.269 38.460 0.200 0.000 0.980 13 Y HN -0.066 nan 8.280 nan 0.000 0.499 14 L N 0.068 121.149 121.223 -0.236 0.000 2.093 14 L HA -0.213 4.127 4.340 -0.001 0.000 0.208 14 L C 2.457 179.266 176.870 -0.102 0.000 1.085 14 L CA 1.569 56.284 54.840 -0.208 0.000 0.755 14 L CB -0.583 41.330 42.059 -0.243 0.000 0.904 14 L HN 0.110 nan 8.230 nan 0.000 0.435 15 K N 0.235 120.572 120.400 -0.105 0.000 2.218 15 K HA -0.222 4.098 4.320 -0.001 0.000 0.205 15 K C 1.925 178.448 176.600 -0.129 0.000 1.046 15 K CA 1.367 57.607 56.287 -0.080 0.000 0.933 15 K CB -0.055 32.413 32.500 -0.054 0.000 0.728 15 K HN 0.376 nan 8.250 nan 0.000 0.454 16 E N -0.748 119.311 120.200 -0.235 0.000 2.153 16 E HA -0.175 4.174 4.350 -0.001 0.000 0.194 16 E C 1.440 177.729 176.600 -0.519 0.000 0.988 16 E CA 1.159 57.309 56.400 -0.416 0.000 0.811 16 E CB 0.002 29.329 29.700 -0.620 0.000 0.746 16 E HN 0.300 nan 8.360 nan 0.000 0.466 17 F N -0.064 119.770 119.950 -0.193 0.000 2.383 17 F HA 0.124 4.651 4.527 -0.001 0.000 0.287 17 F C 0.864 176.606 175.800 -0.097 0.000 1.069 17 F CA 0.042 57.958 58.000 -0.141 0.000 1.402 17 F CB 0.566 39.468 39.000 -0.163 0.000 1.116 17 F HN -0.195 nan 8.300 nan 0.000 0.549 18 D N -0.079 120.371 120.400 0.084 0.000 2.469 18 D HA 0.123 4.762 4.640 -0.001 0.000 0.251 18 D C -0.186 176.108 176.300 -0.010 0.000 1.173 18 D CA -0.485 53.534 54.000 0.031 0.000 0.882 18 D CB 0.850 41.673 40.800 0.038 0.000 1.129 18 D HN 0.237 nan 8.370 nan 0.000 0.549 19 D N 2.056 122.439 120.400 -0.028 0.000 2.392 19 D HA -0.098 4.542 4.640 -0.001 0.000 0.228 19 D C 1.000 177.260 176.300 -0.066 0.000 1.003 19 D CA 0.802 54.773 54.000 -0.048 0.000 0.917 19 D CB 0.282 41.052 40.800 -0.049 0.000 0.890 19 D HN 0.240 nan 8.370 nan 0.000 0.532 20 K N 0.153 120.518 120.400 -0.059 0.000 2.356 20 K HA 0.100 4.420 4.320 -0.001 0.000 0.195 20 K C 0.021 176.533 176.600 -0.147 0.000 1.037 20 K CA -0.132 56.078 56.287 -0.129 0.000 1.014 20 K CB 0.618 33.097 32.500 -0.035 0.000 0.815 20 K HN 0.069 nan 8.250 nan 0.000 0.507 21 V N 4.290 124.190 119.914 -0.023 0.000 2.681 21 V HA -0.080 4.040 4.120 -0.001 0.000 0.306 21 V C -2.192 173.907 176.094 0.008 0.000 1.077 21 V CA -0.729 61.594 62.300 0.039 0.000 1.224 21 V CB -0.171 31.670 31.823 0.031 0.000 0.879 21 V HN 0.133 nan 8.190 nan 0.000 0.494 22 P HA 0.087 nan 4.420 nan 0.000 0.268 22 P C -0.371 177.014 177.300 0.141 0.000 1.204 22 P CA -0.249 62.901 63.100 0.083 0.000 0.768 22 P CB 0.282 32.102 31.700 0.202 0.000 0.842 23 N N 0.930 119.693 118.700 0.104 0.000 2.395 23 N HA -0.013 4.727 4.740 -0.001 0.000 0.246 23 N C 1.118 176.775 175.510 0.245 0.000 1.246 23 N CA 0.289 53.417 53.050 0.130 0.000 0.879 23 N CB 0.289 38.827 38.487 0.085 0.000 1.098 23 N HN 0.353 nan 8.380 nan 0.000 0.444 24 S N 0.514 116.342 115.700 0.214 0.000 2.591 24 S HA 0.049 4.518 4.470 -0.001 0.000 0.235 24 S C 0.008 174.751 174.600 0.237 0.000 1.074 24 S CA 0.054 58.420 58.200 0.277 0.000 0.925 24 S CB 0.191 63.523 63.200 0.219 0.000 0.818 24 S HN 0.458 nan 8.310 nan 0.000 0.535 25 E N 2.641 122.896 120.200 0.092 0.000 2.229 25 E HA 0.420 4.769 4.350 -0.001 0.000 0.283 25 E C -1.081 175.388 176.600 -0.218 0.000 1.030 25 E CA 0.035 56.431 56.400 -0.007 0.000 0.836 25 E CB 1.087 30.785 29.700 -0.004 0.000 1.068 25 E HN 0.382 nan 8.360 nan 0.000 0.401 26 D N 3.042 123.211 120.400 -0.384 0.000 2.836 26 D HA 0.165 4.804 4.640 -0.001 0.000 0.215 26 D C -2.284 173.795 176.300 -0.368 0.000 1.255 26 D CA -1.480 52.151 54.000 -0.616 0.000 0.822 26 D CB 2.173 42.081 40.800 -1.487 0.000 1.656 26 D HN -0.044 nan 8.370 nan 0.000 0.511 27 P HA 0.053 nan 4.420 nan 0.000 0.225 27 P C 1.036 178.306 177.300 -0.051 0.000 1.156 27 P CA 0.809 63.852 63.100 -0.095 0.000 0.787 27 P CB 0.371 32.027 31.700 -0.073 0.000 0.802 28 T N -2.676 111.839 114.554 -0.066 0.000 2.985 28 T HA -0.061 4.289 4.350 -0.001 0.000 0.266 28 T C 0.497 175.300 174.700 0.172 0.000 1.076 28 T CA 0.464 62.589 62.100 0.042 0.000 1.135 28 T CB -0.673 68.233 68.868 0.063 0.000 0.890 28 T HN -0.052 nan 8.240 nan 0.000 0.480 29 Y N 3.239 123.526 120.300 -0.022 0.000 2.650 29 Y HA 0.111 4.661 4.550 -0.000 0.000 0.331 29 Y C 1.612 177.478 175.900 -0.058 0.000 1.165 29 Y CA -1.124 56.954 58.100 -0.037 0.000 1.473 29 Y CB -0.111 38.337 38.460 -0.020 0.000 1.224 29 Y HN 0.299 nan 8.280 nan 0.000 0.533 30 Q N 1.983 121.806 119.800 0.039 0.000 2.134 30 Q HA 0.027 4.367 4.340 -0.001 0.000 0.195 30 Q C 0.006 175.938 176.000 -0.113 0.000 0.958 30 Q CA 0.684 56.456 55.803 -0.051 0.000 0.840 30 Q CB 0.296 28.971 28.738 -0.105 0.000 0.918 30 Q HN 0.614 nan 8.270 nan 0.000 0.467 31 N N 1.265 119.827 118.700 -0.229 0.000 2.443 31 N HA 0.351 5.091 4.740 -0.001 0.000 0.293 31 N C -2.630 172.805 175.510 -0.126 0.000 1.159 31 N CA -1.404 51.490 53.050 -0.260 0.000 0.904 31 N CB 0.963 39.069 38.487 -0.635 0.000 1.214 31 N HN -0.108 nan 8.380 nan 0.000 0.513 32 P HA 0.025 nan 4.420 nan 0.000 0.267 32 P C -0.279 177.032 177.300 0.018 0.000 1.200 32 P CA 0.018 63.155 63.100 0.061 0.000 0.772 32 P CB 0.596 32.355 31.700 0.099 0.000 0.855 33 K N 1.951 122.378 120.400 0.046 0.000 2.453 33 K HA 0.330 4.650 4.320 -0.001 0.000 0.280 33 K C -0.394 176.291 176.600 0.141 0.000 1.045 33 K CA -0.064 56.209 56.287 -0.024 0.000 1.059 33 K CB -0.161 32.370 32.500 0.051 0.000 0.901 33 K HN 0.515 nan 8.250 nan 0.000 0.475 34 A N 4.961 127.814 122.820 0.056 0.000 2.305 34 A HA 0.581 4.900 4.320 -0.001 0.000 0.322 34 A C -1.092 176.588 177.584 0.160 0.000 1.187 34 A CA -0.671 51.486 52.037 0.201 0.000 0.825 34 A CB 0.289 19.363 19.000 0.124 0.000 1.164 34 A HN 0.678 nan 8.150 nan 0.000 0.498 35 F N 0.896 120.998 119.950 0.253 0.000 2.507 35 F HA 0.584 5.110 4.527 -0.001 0.000 0.327 35 F C 0.137 176.124 175.800 0.311 0.000 1.068 35 F CA -0.715 57.436 58.000 0.251 0.000 0.965 35 F CB 1.810 40.936 39.000 0.209 0.000 1.192 35 F HN 0.438 nan 8.300 nan 0.000 0.476 36 I N 1.164 121.964 120.570 0.383 0.000 2.437 36 I HA 0.526 4.695 4.170 -0.001 0.000 0.298 36 I C 0.096 176.340 176.117 0.212 0.000 0.984 36 I CA -0.489 60.956 61.300 0.242 0.000 1.214 36 I CB 1.409 39.481 38.000 0.120 0.000 1.365 36 I HN 0.538 nan 8.210 nan 0.000 0.469 37 G N 7.993 116.909 108.800 0.194 0.000 2.350 37 G HA2 0.497 4.457 3.960 -0.001 0.000 0.306 37 G HA3 0.497 4.457 3.960 -0.001 0.000 0.306 37 G C -0.213 174.736 174.900 0.082 0.000 1.094 37 G CA -0.368 44.890 45.100 0.263 0.000 0.953 37 G HN 0.664 nan 8.290 nan 0.000 0.420 38 I N 2.347 122.901 120.570 -0.027 0.000 7.907 38 I HA -0.180 3.990 4.170 -0.001 0.000 0.126 38 I C 1.075 177.186 176.117 -0.010 0.000 1.799 38 I CA 0.177 61.462 61.300 -0.025 0.000 2.135 38 I CB -1.461 36.524 38.000 -0.024 0.000 3.645 38 I HN 0.354 nan 8.210 nan 0.000 0.198 39 V N 6.253 126.169 119.914 0.003 0.000 3.471 39 V HA 0.281 4.401 4.120 -0.001 0.000 0.258 39 V C 0.717 176.779 176.094 -0.053 0.000 1.192 39 V CA 1.004 63.286 62.300 -0.029 0.000 1.116 39 V CB 0.723 32.542 31.823 -0.007 0.000 0.792 39 V HN 0.563 nan 8.190 nan 0.000 0.459 40 L N 0.568 121.783 121.223 -0.014 0.000 2.705 40 L HA 0.462 4.802 4.340 -0.001 0.000 0.260 40 L C -1.531 175.373 176.870 0.056 0.000 0.921 40 L CA -0.357 54.464 54.840 -0.031 0.000 0.948 40 L CB 2.003 43.974 42.059 -0.147 0.000 1.427 40 L HN 0.130 nan 8.230 nan 0.000 0.432 41 E N 5.915 126.131 120.200 0.026 0.000 2.220 41 E HA 0.576 4.926 4.350 -0.001 0.000 0.256 41 E C -1.836 174.780 176.600 0.026 0.000 0.881 41 E CA -0.463 55.964 56.400 0.044 0.000 0.766 41 E CB 2.010 31.716 29.700 0.010 0.000 1.187 41 E HN 0.612 nan 8.360 nan 0.000 0.419 42 I N 3.579 124.182 120.570 0.055 0.000 2.692 42 I HA 0.131 4.301 4.170 -0.001 0.000 0.293 42 I C -0.590 175.510 176.117 -0.028 0.000 1.200 42 I CA -0.268 61.044 61.300 0.020 0.000 1.036 42 I CB 1.487 39.504 38.000 0.028 0.000 1.258 42 I HN 0.737 nan 8.210 nan 0.000 0.421 43 Q N 5.051 124.801 119.800 -0.083 0.000 2.457 43 Q HA -0.248 4.091 4.340 -0.001 0.000 0.283 43 Q C 0.895 176.638 176.000 -0.429 0.000 1.234 43 Q CA 0.959 56.651 55.803 -0.184 0.000 0.877 43 Q CB -1.621 27.049 28.738 -0.114 0.000 1.250 43 Q HN 1.319 nan 8.270 nan 0.000 0.481 44 G N -0.957 107.679 108.800 -0.273 0.000 2.199 44 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.254 44 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.254 44 G C -0.098 174.702 174.900 -0.167 0.000 0.982 44 G CA 0.360 45.320 45.100 -0.234 0.000 0.632 44 G HN 0.538 nan 8.290 nan 0.000 0.529 45 H N 0.753 119.856 119.070 0.054 0.000 2.473 45 H HA 0.587 5.143 4.556 -0.001 0.000 0.327 45 H C 0.176 175.474 175.328 -0.051 0.000 1.105 45 H CA -0.151 55.889 56.048 -0.015 0.000 1.280 45 H CB 1.096 30.818 29.762 -0.066 0.000 1.450 45 H HN 0.281 nan 8.280 nan 0.000 0.492 46 K N 3.077 123.457 120.400 -0.033 0.000 2.358 46 K HA 0.306 4.626 4.320 -0.001 0.000 0.260 46 K C -0.974 175.516 176.600 -0.185 0.000 0.956 46 K CA -0.500 55.755 56.287 -0.053 0.000 0.834 46 K CB 1.534 33.993 32.500 -0.069 0.000 1.102 46 K HN 0.435 nan 8.250 nan 0.000 0.431 47 Y N 2.311 122.545 120.300 -0.109 0.000 2.342 47 Y HA 0.382 4.932 4.550 -0.001 0.000 0.334 47 Y C 0.091 175.941 175.900 -0.084 0.000 1.067 47 Y CA -0.759 57.270 58.100 -0.119 0.000 1.128 47 Y CB 1.169 39.538 38.460 -0.152 0.000 1.200 47 Y HN 0.244 nan 8.280 nan 0.000 0.464 48 L N 2.934 124.211 121.223 0.090 0.000 2.334 48 L HA 0.874 5.214 4.340 -0.001 0.000 0.273 48 L C -0.508 176.570 176.870 0.346 0.000 1.013 48 L CA -1.150 53.781 54.840 0.151 0.000 0.816 48 L CB 1.818 43.906 42.059 0.050 0.000 1.278 48 L HN 0.664 nan 8.230 nan 0.000 0.431 49 A N 3.069 126.106 122.820 0.361 0.000 2.343 49 A HA 0.808 5.127 4.320 -0.001 0.000 0.316 49 A C -2.660 175.038 177.584 0.190 0.000 1.104 49 A CA -1.622 50.597 52.037 0.304 0.000 0.768 49 A CB 1.343 20.443 19.000 0.167 0.000 1.213 49 A HN 0.359 nan 8.150 nan 0.000 0.456 50 P HA 0.314 nan 4.420 nan 0.000 0.276 50 P C -0.669 176.530 177.300 -0.168 0.000 1.230 50 P CA -0.037 62.738 63.100 -0.543 0.000 0.776 50 P CB 0.764 32.205 31.700 -0.433 0.000 0.888 51 L N 2.607 123.738 121.223 -0.153 0.000 2.418 51 L HA 0.524 4.863 4.340 -0.001 0.000 0.265 51 L C 1.211 178.063 176.870 -0.030 0.000 1.143 51 L CA 0.763 55.596 54.840 -0.011 0.000 0.809 51 L CB 0.801 42.890 42.059 0.051 0.000 1.124 51 L HN 0.414 nan 8.230 nan 0.000 0.456 52 T N 0.586 115.157 114.554 0.028 0.000 3.032 52 T HA 0.443 4.793 4.350 -0.001 0.000 0.312 52 T C -0.380 174.361 174.700 0.069 0.000 1.078 52 T CA -0.529 61.599 62.100 0.047 0.000 1.028 52 T CB 0.956 69.901 68.868 0.128 0.000 1.091 52 T HN 0.756 nan 8.240 nan 0.000 0.457 53 S N 5.568 121.287 115.700 0.032 0.000 2.589 53 S HA 0.496 4.965 4.470 -0.001 0.000 0.265 53 S C -2.398 172.213 174.600 0.019 0.000 1.342 53 S CA -0.865 57.346 58.200 0.019 0.000 1.005 53 S CB 0.087 63.276 63.200 -0.017 0.000 0.909 53 S HN 0.645 nan 8.310 nan 0.000 0.555 54 P HA 0.370 nan 4.420 nan 0.000 0.268 54 P C -0.854 176.152 177.300 -0.489 0.000 1.205 54 P CA -0.245 62.753 63.100 -0.171 0.000 0.771 54 P CB 0.438 32.086 31.700 -0.087 0.000 0.858 55 K N 1.687 121.377 120.400 -1.183 0.000 2.346 55 K HA 0.305 4.625 4.320 -0.001 0.000 0.238 55 K C 1.343 177.508 176.600 -0.725 0.000 1.039 55 K CA -0.664 55.092 56.287 -0.884 0.000 0.861 55 K CB 0.669 32.561 32.500 -1.013 0.000 1.278 55 K HN 0.034 nan 8.250 nan 0.000 0.460 56 K N 0.622 120.802 120.400 -0.367 0.000 2.026 56 K HA -0.107 4.213 4.320 -0.001 0.000 0.208 56 K C 1.416 177.956 176.600 -0.100 0.000 1.048 56 K CA 1.599 57.790 56.287 -0.160 0.000 0.929 56 K CB -0.419 32.073 32.500 -0.014 0.000 0.713 56 K HN 0.731 nan 8.250 nan 0.000 0.439 57 W N 1.302 122.582 121.300 -0.032 0.000 2.961 57 W HA 0.030 4.690 4.660 -0.001 0.000 0.240 57 W C 0.576 177.181 176.519 0.142 0.000 1.305 57 W CA 0.300 57.674 57.345 0.047 0.000 1.465 57 W CB -1.152 28.344 29.460 0.059 0.000 1.135 57 W HN 0.231 nan 8.180 nan 0.000 0.688 58 H N 1.215 120.021 119.070 -0.440 0.000 2.423 58 H HA -0.120 4.436 4.556 -0.000 0.000 0.297 58 H C 1.718 176.979 175.328 -0.111 0.000 1.075 58 H CA 1.244 57.055 56.048 -0.395 0.000 1.342 58 H CB 0.078 29.551 29.762 -0.482 0.000 1.395 58 H HN 0.095 nan 8.280 nan 0.000 0.530 59 N N 0.845 119.579 118.700 0.057 0.000 2.364 59 N HA -0.129 4.611 4.740 -0.001 0.000 0.183 59 N C 1.005 176.554 175.510 0.064 0.000 1.022 59 N CA 0.898 53.971 53.050 0.038 0.000 0.883 59 N CB -0.321 38.178 38.487 0.020 0.000 0.965 59 N HN 0.567 nan 8.380 nan 0.000 0.438 60 N N -0.185 118.591 118.700 0.126 0.000 2.424 60 N HA 0.000 4.740 4.740 -0.001 0.000 0.178 60 N C 0.126 175.710 175.510 0.122 0.000 1.060 60 N CA -0.135 52.992 53.050 0.127 0.000 0.901 60 N CB 0.755 39.342 38.487 0.167 0.000 0.979 60 N HN -0.063 nan 8.380 nan 0.000 0.451 61 V N 3.031 123.031 119.914 0.142 0.000 2.488 61 V HA 0.046 4.166 4.120 -0.001 0.000 0.277 61 V C -0.292 175.830 176.094 0.046 0.000 1.046 61 V CA -0.502 61.867 62.300 0.115 0.000 0.986 61 V CB 0.494 32.404 31.823 0.146 0.000 0.989 61 V HN 0.077 nan 8.190 nan 0.000 0.475 62 K N 4.686 125.109 120.400 0.039 0.000 2.295 62 K HA 0.130 4.449 4.320 -0.001 0.000 0.270 62 K C 0.823 177.425 176.600 0.004 0.000 1.011 62 K CA -0.207 56.092 56.287 0.019 0.000 0.953 62 K CB 0.851 33.364 32.500 0.022 0.000 0.956 62 K HN 0.716 nan 8.250 nan 0.000 0.477 63 E N 1.281 121.477 120.200 -0.007 0.000 2.331 63 E HA -0.159 4.190 4.350 -0.001 0.000 0.199 63 E C 1.204 177.809 176.600 0.008 0.000 1.008 63 E CA 1.467 57.855 56.400 -0.021 0.000 0.843 63 E CB 0.064 29.757 29.700 -0.012 0.000 0.761 63 E HN 0.633 nan 8.360 nan 0.000 0.507 64 S N -1.438 114.274 115.700 0.021 0.000 2.575 64 S HA 0.126 4.595 4.470 -0.001 0.000 0.215 64 S C 0.941 175.563 174.600 0.037 0.000 0.966 64 S CA -0.021 58.199 58.200 0.034 0.000 0.911 64 S CB 0.077 63.293 63.200 0.027 0.000 0.780 64 S HN 0.098 nan 8.310 nan 0.000 0.514 65 S N 0.948 116.668 115.700 0.034 0.000 2.549 65 S HA 0.236 4.706 4.470 -0.001 0.000 0.286 65 S C 0.767 175.394 174.600 0.045 0.000 1.314 65 S CA -0.590 57.631 58.200 0.035 0.000 1.062 65 S CB 0.346 63.568 63.200 0.037 0.000 0.865 65 S HN 0.349 nan 8.310 nan 0.000 0.498 66 L N 4.771 126.013 121.223 0.032 0.000 2.554 66 L HA 0.220 4.560 4.340 -0.001 0.000 0.226 66 L C 2.184 179.067 176.870 0.023 0.000 1.137 66 L CA 1.193 56.051 54.840 0.030 0.000 0.863 66 L CB -0.616 41.453 42.059 0.017 0.000 0.985 66 L HN 0.710 nan 8.230 nan 0.000 0.451 67 S N -2.051 113.657 115.700 0.014 0.000 2.486 67 S HA 0.104 4.573 4.470 -0.001 0.000 0.220 67 S C 0.574 175.176 174.600 0.003 0.000 1.011 67 S CA -0.041 58.147 58.200 -0.020 0.000 0.921 67 S CB 0.144 63.316 63.200 -0.046 0.000 0.785 67 S HN 0.382 nan 8.310 nan 0.000 0.517 68 C N 0.765 120.093 119.300 0.046 0.000 2.888 68 C HA 0.635 5.095 4.460 -0.001 0.000 0.308 68 C C -0.893 174.170 174.990 0.122 0.000 1.213 68 C CA -1.350 57.704 59.018 0.060 0.000 1.461 68 C CB 0.654 28.401 27.740 0.012 0.000 1.934 68 C HN 0.461 nan 8.230 nan 0.000 0.474 69 F N 3.059 123.007 119.950 -0.003 0.000 2.325 69 F HA 0.408 4.934 4.527 -0.002 0.000 0.369 69 F C 0.480 176.298 175.800 0.030 0.000 1.095 69 F CA -0.373 57.641 58.000 0.024 0.000 1.082 69 F CB 0.409 39.429 39.000 0.033 0.000 1.289 69 F HN 0.517 nan 8.300 nan 0.000 0.462 70 K N 5.403 125.569 120.400 -0.389 0.000 2.448 70 K HA 0.224 4.544 4.320 -0.001 0.000 0.278 70 K C -1.016 175.391 176.600 -0.323 0.000 1.009 70 K CA -0.265 55.841 56.287 -0.301 0.000 0.995 70 K CB 0.672 33.028 32.500 -0.239 0.000 0.917 70 K HN 0.387 nan 8.250 nan 0.000 0.481 71 L N 3.289 124.407 121.223 -0.175 0.000 2.334 71 L HA 0.395 4.735 4.340 -0.001 0.000 0.276 71 L C -0.315 176.308 176.870 -0.413 0.000 1.014 71 L CA -0.314 54.376 54.840 -0.251 0.000 0.815 71 L CB 1.026 43.079 42.059 -0.009 0.000 1.268 71 L HN 0.794 nan 8.230 nan 0.000 0.428 72 H N -0.879 117.638 119.070 -0.923 0.000 3.017 72 H HA 0.484 5.039 4.556 -0.001 0.000 0.346 72 H C -0.872 174.068 175.328 -0.646 0.000 1.286 72 H CA -1.026 54.650 56.048 -0.620 0.000 1.120 72 H CB 0.784 30.274 29.762 -0.452 0.000 1.860 72 H HN 0.537 nan 8.280 nan 0.000 0.542 73 E N 0.959 121.087 120.200 -0.121 0.000 2.414 73 E HA -0.003 4.347 4.350 -0.001 0.000 0.263 73 E C -0.687 175.958 176.600 0.075 0.000 1.000 73 E CA -0.353 56.029 56.400 -0.030 0.000 0.914 73 E CB 0.338 30.053 29.700 0.025 0.000 0.948 73 E HN 0.628 nan 8.360 nan 0.000 0.444 74 N N 2.520 121.301 118.700 0.135 0.000 2.315 74 N HA 0.014 4.754 4.740 -0.001 0.000 0.270 74 N C 0.542 176.155 175.510 0.173 0.000 1.329 74 N CA 1.468 54.650 53.050 0.220 0.000 0.860 74 N CB 0.276 38.877 38.487 0.189 0.000 1.095 74 N HN 0.753 nan 8.380 nan 0.000 0.487 75 G N 1.358 110.285 108.800 0.212 0.000 2.168 75 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.257 75 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.257 75 G C -0.102 174.846 174.900 0.081 0.000 0.997 75 G CA 0.314 45.494 45.100 0.134 0.000 0.708 75 G HN 0.498 nan 8.290 nan 0.000 0.520 76 V N -0.518 119.448 119.914 0.087 0.000 2.462 76 V HA 0.234 4.354 4.120 -0.001 0.000 0.257 76 V C -1.009 175.050 176.094 -0.059 0.000 0.944 76 V CA -0.461 61.848 62.300 0.014 0.000 0.903 76 V CB 1.579 33.414 31.823 0.020 0.000 1.128 76 V HN 0.052 nan 8.190 nan 0.000 0.486 77 P HA -0.184 nan 4.420 nan 0.000 0.220 77 P C 1.550 178.658 177.300 -0.320 0.000 1.144 77 P CA 1.207 63.990 63.100 -0.529 0.000 0.800 77 P CB 0.328 31.775 31.700 -0.422 0.000 0.772 78 E N -1.002 119.098 120.200 -0.166 0.000 2.481 78 E HA -0.100 4.250 4.350 -0.001 0.000 0.195 78 E C 0.429 176.980 176.600 -0.082 0.000 1.047 78 E CA 0.460 56.792 56.400 -0.113 0.000 0.867 78 E CB -0.846 28.808 29.700 -0.077 0.000 0.858 78 E HN 0.097 nan 8.360 nan 0.000 0.513 79 N N 2.658 121.316 118.700 -0.070 0.000 3.188 79 N HA -0.013 4.726 4.740 -0.001 0.000 0.279 79 N C -0.559 174.927 175.510 -0.040 0.000 1.213 79 N CA -0.148 52.877 53.050 -0.041 0.000 1.138 79 N CB 0.050 38.525 38.487 -0.020 0.000 1.417 79 N HN 0.032 nan 8.380 nan 0.000 0.526 80 Q N 1.093 120.863 119.800 -0.051 0.000 2.349 80 Q HA 0.006 4.346 4.340 -0.001 0.000 0.287 80 Q C 0.047 176.022 176.000 -0.042 0.000 1.044 80 Q CA 0.223 55.997 55.803 -0.048 0.000 0.918 80 Q CB 1.155 29.863 28.738 -0.050 0.000 1.242 80 Q HN 0.394 nan 8.270 nan 0.000 0.405 81 L N 1.552 122.743 121.223 -0.054 0.000 3.288 81 L HA 0.269 4.609 4.340 -0.001 0.000 0.293 81 L C 0.656 177.514 176.870 -0.019 0.000 1.294 81 L CA 0.834 55.649 54.840 -0.041 0.000 1.006 81 L CB 0.209 42.232 42.059 -0.060 0.000 1.407 81 L HN 0.924 nan 8.230 nan 0.000 0.592 82 G N 0.561 109.356 108.800 -0.009 0.000 2.593 82 G HA2 -0.039 3.920 3.960 -0.001 0.000 0.237 82 G HA3 -0.039 3.920 3.960 -0.001 0.000 0.237 82 G C -0.950 173.925 174.900 -0.042 0.000 1.312 82 G CA -0.080 45.032 45.100 0.019 0.000 0.896 82 G HN 0.603 nan 8.290 nan 0.000 0.574 83 L N -3.199 117.998 121.223 -0.042 0.000 2.540 83 L HA 0.842 5.182 4.340 -0.001 0.000 0.256 83 L C -0.258 176.637 176.870 0.043 0.000 1.001 83 L CA -1.300 53.508 54.840 -0.053 0.000 0.843 83 L CB 1.435 43.349 42.059 -0.242 0.000 1.436 83 L HN 0.802 nan 8.230 nan 0.000 0.410 84 I N 2.102 122.745 120.570 0.122 0.000 2.337 84 I HA 0.248 4.418 4.170 -0.001 0.000 0.291 84 I C 0.122 176.303 176.117 0.107 0.000 1.046 84 I CA -0.079 61.302 61.300 0.135 0.000 1.324 84 I CB 0.669 38.778 38.000 0.181 0.000 1.409 84 I HN 0.609 nan 8.210 nan 0.000 0.494 85 N N 7.170 125.930 118.700 0.100 0.000 3.050 85 N HA 0.157 4.897 4.740 -0.001 0.000 0.289 85 N C 1.042 176.588 175.510 0.059 0.000 1.209 85 N CA 0.061 53.172 53.050 0.101 0.000 1.154 85 N CB 0.374 38.995 38.487 0.223 0.000 1.444 85 N HN 0.605 nan 8.380 nan 0.000 0.529 86 L N 1.346 122.590 121.223 0.036 0.000 2.127 86 L HA -0.238 4.102 4.340 -0.001 0.000 0.211 86 L C 2.113 178.991 176.870 0.014 0.000 1.089 86 L CA 1.223 56.084 54.840 0.035 0.000 0.757 86 L CB -0.278 41.794 42.059 0.020 0.000 0.899 86 L HN 0.462 nan 8.230 nan 0.000 0.434 87 K N -0.132 120.167 120.400 -0.169 0.000 2.442 87 K HA -0.148 4.172 4.320 -0.001 0.000 0.199 87 K C 0.852 177.266 176.600 -0.311 0.000 1.044 87 K CA 1.488 57.585 56.287 -0.316 0.000 0.941 87 K CB -0.309 31.818 32.500 -0.622 0.000 0.759 87 K HN 0.288 nan 8.250 nan 0.000 0.472 88 F N 1.994 122.072 119.950 0.213 0.000 2.805 88 F HA 0.316 4.843 4.527 -0.000 0.000 0.317 88 F C 0.357 176.339 175.800 0.303 0.000 1.146 88 F CA -1.531 56.604 58.000 0.224 0.000 1.265 88 F CB 0.240 39.337 39.000 0.163 0.000 0.992 88 F HN -0.067 nan 8.300 nan 0.000 0.511 89 M N 2.145 122.015 119.600 0.450 0.000 2.232 89 M HA 0.504 4.984 4.480 -0.001 0.000 0.321 89 M C -0.319 176.293 176.300 0.519 0.000 1.101 89 M CA 0.102 55.652 55.300 0.417 0.000 1.181 89 M CB 0.821 33.560 32.600 0.232 0.000 1.432 89 M HN 0.230 nan 8.290 nan 0.000 0.457 90 I N -1.236 119.578 120.570 0.407 0.000 2.769 90 I HA 0.681 4.851 4.170 -0.001 0.000 0.298 90 I C -2.795 173.155 176.117 -0.280 0.000 1.128 90 I CA -2.597 58.808 61.300 0.175 0.000 1.031 90 I CB 2.305 40.380 38.000 0.125 0.000 1.235 90 I HN 0.500 nan 8.210 nan 0.000 0.423 91 P HA 0.314 nan 4.420 nan 0.000 0.271 91 P C -0.909 176.078 177.300 -0.521 0.000 1.218 91 P CA 0.128 62.543 63.100 -1.143 0.000 0.780 91 P CB 1.254 31.935 31.700 -1.699 0.000 0.901 92 I N 0.346 120.715 120.570 -0.335 0.000 3.108 92 I HA 0.639 4.808 4.170 -0.001 0.000 0.312 92 I C -0.290 175.804 176.117 -0.039 0.000 1.095 92 I CA -1.470 59.748 61.300 -0.137 0.000 1.000 92 I CB 1.800 39.657 38.000 -0.239 0.000 1.229 92 I HN 0.225 nan 8.210 nan 0.000 0.454 93 I N -0.447 119.994 120.570 -0.215 0.000 2.436 93 I HA 0.585 4.754 4.170 -0.001 0.000 0.289 93 I C 0.454 176.449 176.117 -0.203 0.000 1.010 93 I CA -0.538 60.669 61.300 -0.155 0.000 1.098 93 I CB 1.835 39.744 38.000 -0.152 0.000 1.266 93 I HN 0.738 nan 8.210 nan 0.000 0.434 94 E N 4.362 124.493 120.200 -0.115 0.000 2.164 94 E HA -0.267 4.082 4.350 -0.001 0.000 0.206 94 E C 2.082 178.633 176.600 -0.082 0.000 1.032 94 E CA 2.768 59.117 56.400 -0.086 0.000 0.832 94 E CB 0.023 29.699 29.700 -0.039 0.000 0.742 94 E HN 0.882 nan 8.360 nan 0.000 0.460 95 A N 0.478 123.248 122.820 -0.083 0.000 1.933 95 A HA -0.162 4.158 4.320 -0.001 0.000 0.218 95 A C 1.460 179.007 177.584 -0.063 0.000 1.175 95 A CA 1.527 53.535 52.037 -0.049 0.000 0.628 95 A CB -0.229 18.760 19.000 -0.019 0.000 0.814 95 A HN 0.102 nan 8.150 nan 0.000 0.444 96 E N -0.487 119.610 120.200 -0.171 0.000 2.370 96 E HA 0.337 4.687 4.350 -0.001 0.000 0.194 96 E C -0.900 175.600 176.600 -0.166 0.000 1.057 96 E CA 0.098 56.386 56.400 -0.186 0.000 1.011 96 E CB 0.257 29.692 29.700 -0.442 0.000 1.132 96 E HN 0.217 nan 8.360 nan 0.000 0.450 97 V N 0.693 120.548 119.914 -0.098 0.000 2.888 97 V HA 0.416 4.535 4.120 -0.001 0.000 0.309 97 V C -0.833 175.319 176.094 0.097 0.000 1.114 97 V CA -0.765 61.516 62.300 -0.031 0.000 0.940 97 V CB 2.352 34.100 31.823 -0.125 0.000 1.021 97 V HN 0.221 nan 8.190 nan 0.000 0.426 98 S N 4.059 119.871 115.700 0.187 0.000 2.546 98 S HA 0.723 5.193 4.470 -0.001 0.000 0.272 98 S C -0.978 173.713 174.600 0.152 0.000 1.140 98 S CA -0.810 57.494 58.200 0.174 0.000 0.920 98 S CB 1.411 64.666 63.200 0.092 0.000 1.083 98 S HN 0.546 nan 8.310 nan 0.000 0.476 99 L N 2.504 123.723 121.223 -0.007 0.000 2.514 99 L HA 0.164 4.504 4.340 -0.001 0.000 0.280 99 L C 0.441 177.261 176.870 -0.083 0.000 1.223 99 L CA -0.390 54.295 54.840 -0.259 0.000 0.864 99 L CB 0.124 42.028 42.059 -0.259 0.000 1.118 99 L HN 0.581 nan 8.230 nan 0.000 0.494 100 L N 2.325 123.509 121.223 -0.065 0.000 2.483 100 L HA -0.022 4.317 4.340 -0.001 0.000 0.275 100 L C 0.505 177.369 176.870 -0.009 0.000 1.220 100 L CA 0.183 55.026 54.840 0.006 0.000 0.833 100 L CB 0.240 42.315 42.059 0.028 0.000 1.102 100 L HN 0.625 nan 8.230 nan 0.000 0.490 101 D N 2.756 123.161 120.400 0.009 0.000 2.639 101 D HA 0.142 4.782 4.640 -0.001 0.000 0.233 101 D C 1.192 177.502 176.300 0.017 0.000 1.161 101 D CA -0.066 53.942 54.000 0.013 0.000 1.003 101 D CB 0.281 41.094 40.800 0.021 0.000 1.034 101 D HN 0.394 nan 8.370 nan 0.000 0.514 102 L N 0.964 122.196 121.223 0.014 0.000 2.191 102 L HA -0.045 4.295 4.340 -0.001 0.000 0.212 102 L C 2.424 179.337 176.870 0.072 0.000 1.103 102 L CA 1.107 55.960 54.840 0.022 0.000 0.769 102 L CB -0.323 41.747 42.059 0.018 0.000 0.908 102 L HN 0.362 nan 8.230 nan 0.000 0.438 103 G N 0.350 109.189 108.800 0.064 0.000 2.476 103 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.218 103 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.218 103 G C 1.306 176.238 174.900 0.053 0.000 1.164 103 G CA 0.903 46.041 45.100 0.062 0.000 0.768 103 G HN 0.354 nan 8.290 nan 0.000 0.560 104 N N -0.119 118.606 118.700 0.041 0.000 2.280 104 N HA 0.180 4.920 4.740 -0.001 0.000 0.192 104 N C 0.685 176.217 175.510 0.038 0.000 1.109 104 N CA -0.101 52.971 53.050 0.036 0.000 0.855 104 N CB 0.164 38.668 38.487 0.029 0.000 0.974 104 N HN 0.298 nan 8.380 nan 0.000 0.482 105 M N 1.916 121.541 119.600 0.041 0.000 2.238 105 M HA 0.126 4.605 4.480 -0.001 0.000 0.350 105 M C -2.108 174.221 176.300 0.048 0.000 1.321 105 M CA -1.029 54.296 55.300 0.041 0.000 1.097 105 M CB 0.399 33.017 32.600 0.030 0.000 1.713 105 M HN -0.239 nan 8.290 nan 0.000 0.455 106 P HA 0.036 nan 4.420 nan 0.000 0.271 106 P C -0.657 176.674 177.300 0.051 0.000 1.216 106 P CA -0.313 62.813 63.100 0.043 0.000 0.776 106 P CB 0.336 32.058 31.700 0.036 0.000 0.881 107 N N 2.412 121.143 118.700 0.051 0.000 2.423 107 N HA 0.040 4.779 4.740 -0.001 0.000 0.275 107 N C -0.564 174.978 175.510 0.052 0.000 1.283 107 N CA 0.462 53.546 53.050 0.057 0.000 0.932 107 N CB -0.271 38.246 38.487 0.051 0.000 1.185 107 N HN 0.403 nan 8.380 nan 0.000 0.483 108 T N 1.216 115.806 114.554 0.061 0.000 2.916 108 T HA 0.472 4.822 4.350 -0.001 0.000 0.292 108 T C -1.941 172.800 174.700 0.068 0.000 1.064 108 T CA -1.743 60.397 62.100 0.066 0.000 1.011 108 T CB 1.944 70.865 68.868 0.088 0.000 1.152 108 T HN 0.050 nan 8.240 nan 0.000 0.510 109 P HA -0.112 nan 4.420 nan 0.000 0.216 109 P C 1.108 178.448 177.300 0.067 0.000 1.150 109 P CA 0.996 64.131 63.100 0.058 0.000 0.843 109 P CB -0.175 31.559 31.700 0.055 0.000 0.787 110 Y N 1.188 121.466 120.300 -0.037 0.000 2.128 110 Y HA -0.273 4.278 4.550 0.000 0.000 0.284 110 Y C 2.518 178.359 175.900 -0.098 0.000 1.154 110 Y CA 1.943 60.000 58.100 -0.071 0.000 1.149 110 Y CB -0.324 38.088 38.460 -0.080 0.000 0.976 110 Y HN -0.209 nan 8.280 nan 0.000 0.505 111 K N 0.194 120.522 120.400 -0.120 0.000 2.103 111 K HA -0.235 4.085 4.320 -0.001 0.000 0.207 111 K C 2.304 178.805 176.600 -0.164 0.000 1.048 111 K CA 1.542 57.692 56.287 -0.229 0.000 0.930 111 K CB -0.178 32.293 32.500 -0.049 0.000 0.716 111 K HN 0.305 nan 8.250 nan 0.000 0.444 112 R N 0.165 120.649 120.500 -0.028 0.000 2.081 112 R HA -0.098 4.241 4.340 -0.001 0.000 0.235 112 R C 2.448 178.747 176.300 -0.002 0.000 1.131 112 R CA 1.816 57.948 56.100 0.053 0.000 0.960 112 R CB -0.190 30.140 30.300 0.050 0.000 0.856 112 R HN 0.339 nan 8.270 nan 0.000 0.436 113 M N 0.585 120.127 119.600 -0.097 0.000 2.117 113 M HA -0.182 4.297 4.480 -0.001 0.000 0.262 113 M C 1.900 178.086 176.300 -0.190 0.000 1.065 113 M CA 1.591 56.821 55.300 -0.116 0.000 1.114 113 M CB -0.037 32.487 32.600 -0.127 0.000 1.361 113 M HN 0.188 nan 8.290 nan 0.000 0.408 114 L N -0.398 120.566 121.223 -0.431 0.000 2.051 114 L HA -0.289 4.051 4.340 -0.001 0.000 0.214 114 L C 2.341 179.107 176.870 -0.173 0.000 1.076 114 L CA 1.673 56.179 54.840 -0.556 0.000 0.758 114 L CB -0.800 40.704 42.059 -0.926 0.000 0.890 114 L HN 0.340 nan 8.230 nan 0.000 0.433 115 Y N -0.237 120.046 120.300 -0.028 0.000 2.263 115 Y HA -0.158 4.391 4.550 -0.000 0.000 0.292 115 Y C 2.571 178.511 175.900 0.068 0.000 1.130 115 Y CA 0.777 58.910 58.100 0.055 0.000 1.179 115 Y CB -0.242 38.231 38.460 0.022 0.000 0.998 115 Y HN 0.013 nan 8.280 nan 0.000 0.532 116 K N 0.417 120.925 120.400 0.180 0.000 2.057 116 K HA -0.192 4.127 4.320 -0.001 0.000 0.207 116 K C 1.940 178.634 176.600 0.156 0.000 1.049 116 K CA 1.363 57.730 56.287 0.133 0.000 0.931 116 K CB -0.496 32.046 32.500 0.070 0.000 0.714 116 K HN 0.501 nan 8.250 nan 0.000 0.440 117 Q N 0.584 120.477 119.800 0.155 0.000 2.050 117 Q HA -0.069 4.270 4.340 -0.001 0.000 0.202 117 Q C 2.240 178.404 176.000 0.273 0.000 0.980 117 Q CA 0.917 56.855 55.803 0.225 0.000 0.840 117 Q CB -0.161 28.724 28.738 0.244 0.000 0.898 117 Q HN 0.225 nan 8.270 nan 0.000 0.424 118 L N 0.804 122.208 121.223 0.301 0.000 2.013 118 L HA -0.322 4.017 4.340 -0.001 0.000 0.212 118 L C 2.616 179.557 176.870 0.119 0.000 1.073 118 L CA 1.837 56.778 54.840 0.167 0.000 0.753 118 L CB -0.355 41.848 42.059 0.240 0.000 0.890 118 L HN 0.436 nan 8.230 nan 0.000 0.432 119 Q N -0.776 119.124 119.800 0.166 0.000 2.050 119 Q HA -0.295 4.045 4.340 -0.001 0.000 0.202 119 Q C 2.234 178.303 176.000 0.115 0.000 0.980 119 Q CA 2.154 58.029 55.803 0.120 0.000 0.840 119 Q CB -0.360 28.453 28.738 0.126 0.000 0.898 119 Q HN 0.501 nan 8.270 nan 0.000 0.424 120 F N 0.636 120.600 119.950 0.024 0.000 2.171 120 F HA -0.189 4.338 4.527 -0.000 0.000 0.300 120 F C 1.795 177.607 175.800 0.020 0.000 1.090 120 F CA 1.310 59.311 58.000 0.001 0.000 1.293 120 F CB 0.013 38.990 39.000 -0.038 0.000 1.013 120 F HN 0.088 nan 8.300 nan 0.000 0.486 121 I N 0.003 120.611 120.570 0.063 0.000 2.142 121 I HA -0.302 3.868 4.170 -0.001 0.000 0.240 121 I C 2.667 178.681 176.117 -0.172 0.000 1.078 121 I CA 1.479 62.735 61.300 -0.074 0.000 1.343 121 I CB -0.577 37.405 38.000 -0.030 0.000 1.046 121 I HN 0.065 nan 8.210 nan 0.000 0.405 122 R N 1.148 121.581 120.500 -0.112 0.000 2.103 122 R HA -0.226 4.114 4.340 -0.001 0.000 0.242 122 R C 2.325 178.543 176.300 -0.137 0.000 1.142 122 R CA 1.832 57.866 56.100 -0.110 0.000 0.960 122 R CB -0.277 29.987 30.300 -0.061 0.000 0.858 122 R HN 0.392 nan 8.270 nan 0.000 0.439 123 A N 0.699 123.425 122.820 -0.158 0.000 1.933 123 A HA -0.092 4.228 4.320 -0.001 0.000 0.218 123 A C 1.208 178.655 177.584 -0.229 0.000 1.175 123 A CA 1.370 53.304 52.037 -0.172 0.000 0.628 123 A CB -0.144 18.756 19.000 -0.166 0.000 0.814 123 A HN 0.404 nan 8.150 nan 0.000 0.444 124 N N 0.076 118.570 118.700 -0.344 0.000 2.380 124 N HA 0.043 4.783 4.740 -0.001 0.000 0.255 124 N C 0.933 176.236 175.510 -0.345 0.000 1.158 124 N CA 0.743 53.594 53.050 -0.332 0.000 0.878 124 N CB 0.557 38.810 38.487 -0.389 0.000 1.138 124 N HN 0.569 nan 8.380 nan 0.000 0.509 125 S N -0.862 114.683 115.700 -0.258 0.000 2.522 125 S HA 0.008 4.478 4.470 -0.001 0.000 0.227 125 S C 1.014 175.491 174.600 -0.205 0.000 0.986 125 S CA 0.607 58.663 58.200 -0.240 0.000 0.929 125 S CB 0.277 63.375 63.200 -0.170 0.000 0.769 125 S HN 0.008 nan 8.310 nan 0.000 0.529 126 D N 1.821 122.117 120.400 -0.174 0.000 2.201 126 D HA 0.094 4.734 4.640 -0.001 0.000 0.209 126 D C 1.822 178.035 176.300 -0.145 0.000 0.961 126 D CA 0.839 54.759 54.000 -0.133 0.000 0.861 126 D CB -0.286 40.458 40.800 -0.093 0.000 0.997 126 D HN 0.411 nan 8.370 nan 0.000 0.486 127 K N 0.536 120.838 120.400 -0.163 0.000 2.074 127 K HA -0.099 4.221 4.320 -0.001 0.000 0.209 127 K C 2.073 178.531 176.600 -0.236 0.000 1.048 127 K CA 0.953 57.156 56.287 -0.140 0.000 0.926 127 K CB -0.123 32.336 32.500 -0.069 0.000 0.713 127 K HN 0.082 nan 8.250 nan 0.000 0.444 128 I N 0.308 120.615 120.570 -0.440 0.000 2.315 128 I HA -0.229 3.941 4.170 -0.001 0.000 0.248 128 I C 2.292 178.260 176.117 -0.248 0.000 1.117 128 I CA 1.075 62.085 61.300 -0.483 0.000 1.404 128 I CB -0.233 37.396 38.000 -0.619 0.000 1.071 128 I HN 0.241 nan 8.210 nan 0.000 0.419 129 A N -0.600 122.101 122.820 -0.198 0.000 2.014 129 A HA -0.167 4.153 4.320 -0.001 0.000 0.218 129 A C 2.441 179.956 177.584 -0.115 0.000 1.163 129 A CA 1.816 53.770 52.037 -0.138 0.000 0.652 129 A CB -0.482 18.450 19.000 -0.114 0.000 0.808 129 A HN 0.385 nan 8.150 nan 0.000 0.449 130 S N -0.637 114.999 115.700 -0.107 0.000 2.395 130 S HA -0.077 4.393 4.470 -0.001 0.000 0.225 130 S C 1.986 176.548 174.600 -0.064 0.000 1.027 130 S CA 1.292 59.447 58.200 -0.075 0.000 0.965 130 S CB -0.255 62.910 63.200 -0.057 0.000 0.812 130 S HN 0.568 nan 8.310 nan 0.000 0.482 131 K N 0.807 121.170 120.400 -0.062 0.000 2.057 131 K HA -0.009 4.311 4.320 -0.001 0.000 0.207 131 K C 2.424 178.987 176.600 -0.062 0.000 1.049 131 K CA 1.522 57.790 56.287 -0.032 0.000 0.931 131 K CB -0.329 32.177 32.500 0.010 0.000 0.714 131 K HN 0.296 nan 8.250 nan 0.000 0.440 132 S N 1.321 116.960 115.700 -0.102 0.000 2.359 132 S HA -0.205 4.265 4.470 -0.001 0.000 0.224 132 S C 1.677 176.164 174.600 -0.190 0.000 1.035 132 S CA 1.862 59.966 58.200 -0.160 0.000 1.018 132 S CB -0.363 62.726 63.200 -0.186 0.000 0.876 132 S HN 0.384 nan 8.310 nan 0.000 0.448 133 D N 0.671 120.983 120.400 -0.146 0.000 2.117 133 D HA -0.099 4.541 4.640 -0.001 0.000 0.197 133 D C 1.914 178.158 176.300 -0.094 0.000 0.987 133 D CA 1.677 55.599 54.000 -0.129 0.000 0.829 133 D CB -0.341 40.406 40.800 -0.088 0.000 0.961 133 D HN 0.285 nan 8.370 nan 0.000 0.460 134 T N 0.175 114.690 114.554 -0.066 0.000 2.737 134 T HA -0.110 4.239 4.350 -0.001 0.000 0.265 134 T C 1.817 176.503 174.700 -0.024 0.000 1.038 134 T CA 1.037 63.116 62.100 -0.035 0.000 1.144 134 T CB -0.453 68.402 68.868 -0.021 0.000 0.866 134 T HN 0.130 nan 8.240 nan 0.000 0.434 135 L N 1.682 122.888 121.223 -0.029 0.000 2.013 135 L HA -0.094 4.246 4.340 -0.001 0.000 0.212 135 L C 2.514 179.414 176.870 0.050 0.000 1.073 135 L CA 1.934 56.781 54.840 0.011 0.000 0.753 135 L CB -0.536 41.528 42.059 0.008 0.000 0.890 135 L HN 0.095 nan 8.230 nan 0.000 0.432 136 R N -0.703 119.761 120.500 -0.061 0.000 2.091 136 R HA -0.192 4.148 4.340 -0.001 0.000 0.238 136 R C 2.092 178.421 176.300 0.048 0.000 1.136 136 R CA 1.790 57.853 56.100 -0.061 0.000 0.959 136 R CB -0.325 29.761 30.300 -0.357 0.000 0.856 136 R HN 0.495 nan 8.270 nan 0.000 0.437 137 N N 0.820 119.521 118.700 0.001 0.000 2.084 137 N HA -0.163 4.577 4.740 -0.001 0.000 0.190 137 N C 1.886 177.417 175.510 0.035 0.000 1.030 137 N CA 1.368 54.429 53.050 0.018 0.000 0.849 137 N CB -0.286 38.202 38.487 0.000 0.000 1.012 137 N HN 0.277 nan 8.380 nan 0.000 0.423 138 L N 0.434 121.677 121.223 0.033 0.000 2.046 138 L HA -0.116 4.223 4.340 -0.001 0.000 0.208 138 L C 2.246 179.139 176.870 0.038 0.000 1.077 138 L CA 0.860 55.718 54.840 0.029 0.000 0.747 138 L CB -0.557 41.515 42.059 0.021 0.000 0.896 138 L HN -0.012 nan 8.230 nan 0.000 0.432 139 V N 0.230 120.186 119.914 0.070 0.000 2.343 139 V HA -0.276 3.844 4.120 -0.001 0.000 0.247 139 V C 2.426 178.552 176.094 0.053 0.000 1.051 139 V CA 1.493 63.825 62.300 0.052 0.000 1.036 139 V CB -0.344 31.525 31.823 0.078 0.000 0.654 139 V HN 0.365 nan 8.190 nan 0.000 0.451 140 L N -0.474 120.805 121.223 0.093 0.000 2.191 140 L HA -0.207 4.132 4.340 -0.001 0.000 0.212 140 L C 2.410 179.306 176.870 0.044 0.000 1.103 140 L CA 1.441 56.326 54.840 0.075 0.000 0.769 140 L CB -0.490 41.620 42.059 0.086 0.000 0.908 140 L HN 0.440 nan 8.230 nan 0.000 0.438 141 Q N -0.705 119.116 119.800 0.034 0.000 2.425 141 Q HA 0.086 4.426 4.340 -0.001 0.000 0.204 141 Q C 1.517 177.525 176.000 0.014 0.000 0.933 141 Q CA 0.555 56.371 55.803 0.022 0.000 0.939 141 Q CB 0.543 29.292 28.738 0.019 0.000 1.044 141 Q HN 0.582 nan 8.270 nan 0.000 0.513 142 G N 1.336 110.142 108.800 0.011 0.000 2.199 142 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.254 142 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.254 142 G C 0.840 175.738 174.900 -0.003 0.000 0.982 142 G CA 0.443 45.543 45.100 0.001 0.000 0.632 142 G HN 0.283 nan 8.290 nan 0.000 0.529 143 K N -0.804 119.597 120.400 0.002 0.000 2.439 143 K HA 0.265 4.585 4.320 -0.001 0.000 0.197 143 K C 1.059 177.655 176.600 -0.006 0.000 1.041 143 K CA 0.828 57.114 56.287 -0.001 0.000 0.970 143 K CB 0.195 32.697 32.500 0.004 0.000 0.773 143 K HN 0.529 nan 8.250 nan 0.000 0.479 144 M N 1.051 120.644 119.600 -0.011 0.000 2.446 144 M HA 0.125 4.605 4.480 -0.001 0.000 0.294 144 M C -1.629 174.647 176.300 -0.040 0.000 1.158 144 M CA -0.723 54.564 55.300 -0.022 0.000 0.899 144 M CB 2.065 34.656 32.600 -0.016 0.000 1.687 144 M HN -0.165 nan 8.290 nan 0.000 0.455 145 Q N 1.912 121.686 119.800 -0.044 0.000 2.495 145 Q HA 0.729 5.069 4.340 -0.001 0.000 0.283 145 Q C 0.387 176.354 176.000 -0.056 0.000 1.097 145 Q CA -0.145 55.627 55.803 -0.052 0.000 0.836 145 Q CB 1.462 30.178 28.738 -0.036 0.000 1.426 145 Q HN 1.068 nan 8.270 nan 0.000 0.459 146 G N 0.234 109.008 108.800 -0.042 0.000 2.195 146 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.246 146 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.246 146 G C 0.332 175.243 174.900 0.018 0.000 0.984 146 G CA 0.475 45.570 45.100 -0.009 0.000 0.633 146 G HN 0.977 nan 8.290 nan 0.000 0.525 147 T N -1.991 112.519 114.554 -0.074 0.000 2.884 147 T HA 0.596 4.945 4.350 -0.001 0.000 0.277 147 T C 0.913 175.548 174.700 -0.107 0.000 0.976 147 T CA -0.092 61.922 62.100 -0.144 0.000 0.956 147 T CB 1.536 70.210 68.868 -0.322 0.000 1.113 147 T HN 0.615 nan 8.240 nan 0.000 0.554 148 C N 2.219 121.430 119.300 -0.148 0.000 2.676 148 C HA 0.283 4.743 4.460 -0.001 0.000 0.416 148 C C 1.225 175.902 174.990 -0.522 0.000 1.299 148 C CA -0.261 58.663 59.018 -0.156 0.000 2.048 148 C CB -0.790 27.013 27.740 0.105 0.000 2.713 148 C HN 0.943 nan 8.230 nan 0.000 0.624 149 N N 2.137 120.701 118.700 -0.227 0.000 2.549 149 N HA 0.090 4.829 4.740 -0.001 0.000 0.267 149 N C 0.574 176.040 175.510 -0.073 0.000 1.182 149 N CA -0.135 52.801 53.050 -0.191 0.000 1.019 149 N CB -0.218 38.230 38.487 -0.064 0.000 1.380 149 N HN 0.479 nan 8.380 nan 0.000 0.505 150 F N 0.865 120.841 119.950 0.043 0.000 2.126 150 F HA -0.141 4.385 4.527 -0.000 0.000 0.299 150 F C 2.590 178.400 175.800 0.017 0.000 1.096 150 F CA 0.625 58.658 58.000 0.055 0.000 1.255 150 F CB -1.045 37.985 39.000 0.050 0.000 0.997 150 F HN 0.408 nan 8.300 nan 0.000 0.479 151 S N 0.133 115.937 115.700 0.174 0.000 2.370 151 S HA -0.157 4.312 4.470 -0.001 0.000 0.226 151 S C 2.198 176.828 174.600 0.049 0.000 1.033 151 S CA 0.990 59.250 58.200 0.100 0.000 1.011 151 S CB -0.447 62.794 63.200 0.068 0.000 0.852 151 S HN 0.360 nan 8.310 nan 0.000 0.457 152 L N 0.719 121.958 121.223 0.026 0.000 2.007 152 L HA -0.002 4.338 4.340 -0.001 0.000 0.205 152 L C 2.267 179.099 176.870 -0.063 0.000 1.073 152 L CA 1.362 56.190 54.840 -0.020 0.000 0.744 152 L CB -0.480 41.574 42.059 -0.009 0.000 0.898 152 L HN 0.376 nan 8.230 nan 0.000 0.435 153 L N -0.196 121.011 121.223 -0.027 0.000 2.043 153 L HA -0.291 4.048 4.340 -0.001 0.000 0.212 153 L C 2.381 179.226 176.870 -0.042 0.000 1.075 153 L CA 1.551 56.358 54.840 -0.055 0.000 0.752 153 L CB -0.568 41.488 42.059 -0.005 0.000 0.891 153 L HN 0.350 nan 8.230 nan 0.000 0.432 154 E N -0.553 119.603 120.200 -0.073 0.000 2.338 154 E HA -0.238 4.112 4.350 -0.001 0.000 0.197 154 E C 1.978 178.630 176.600 0.088 0.000 1.007 154 E CA 0.719 57.034 56.400 -0.142 0.000 0.849 154 E CB 0.088 29.615 29.700 -0.289 0.000 0.774 154 E HN 0.477 nan 8.360 nan 0.000 0.506 155 E N 0.307 120.526 120.200 0.032 0.000 2.190 155 E HA -0.088 4.261 4.350 -0.001 0.000 0.191 155 E C 1.332 177.910 176.600 -0.037 0.000 0.978 155 E CA 0.576 56.982 56.400 0.010 0.000 0.839 155 E CB 0.393 30.079 29.700 -0.023 0.000 0.787 155 E HN -0.032 nan 8.360 nan 0.000 0.473 156 K N -0.264 120.071 120.400 -0.109 0.000 2.370 156 K HA -0.006 4.313 4.320 -0.001 0.000 0.194 156 K C 1.792 178.418 176.600 0.044 0.000 1.070 156 K CA 0.229 56.391 56.287 -0.208 0.000 0.998 156 K CB -0.267 31.703 32.500 -0.884 0.000 0.911 156 K HN 0.302 nan 8.250 nan 0.000 0.533 157 Y N 1.137 121.424 120.300 -0.021 0.000 2.569 157 Y HA 0.009 4.559 4.550 -0.001 0.000 0.293 157 Y C 1.746 177.772 175.900 0.211 0.000 1.144 157 Y CA 0.722 58.912 58.100 0.150 0.000 1.321 157 Y CB -0.267 38.229 38.460 0.060 0.000 0.982 157 Y HN -0.127 nan 8.280 nan 0.000 0.558 158 R N 0.579 120.827 120.500 -0.420 0.000 2.140 158 R HA 0.013 4.352 4.340 -0.001 0.000 0.213 158 R C -0.044 176.212 176.300 -0.074 0.000 1.059 158 R CA 0.447 56.321 56.100 -0.377 0.000 1.000 158 R CB -0.079 29.951 30.300 -0.450 0.000 0.910 158 R HN 0.345 nan 8.270 nan 0.000 0.455 159 D N 0.525 120.931 120.400 0.010 0.000 2.400 159 D HA 0.121 4.761 4.640 -0.001 0.000 0.238 159 D C -0.167 176.168 176.300 0.057 0.000 1.157 159 D CA 0.731 54.770 54.000 0.065 0.000 0.889 159 D CB 0.532 41.419 40.800 0.145 0.000 1.199 159 D HN -0.046 nan 8.370 nan 0.000 0.436 160 F N -1.039 118.735 119.950 -0.294 0.000 2.346 160 F HA 0.093 4.619 4.527 -0.000 0.000 0.311 160 F C 0.066 175.726 175.800 -0.234 0.000 0.963 160 F CA -0.405 57.280 58.000 -0.525 0.000 0.836 160 F CB -0.531 38.106 39.000 -0.605 0.000 3.248 160 F HN 0.463 nan 8.300 nan 0.000 0.370 161 G N 5.222 113.404 108.800 -1.029 0.000 2.280 161 G HA2 0.249 4.209 3.960 -0.001 0.000 0.273 161 G HA3 0.249 4.209 3.960 -0.001 0.000 0.273 161 G C -0.279 174.474 174.900 -0.246 0.000 0.778 161 G CA 0.235 45.022 45.100 -0.522 0.000 1.067 161 G HN 0.620 nan 8.290 nan 0.000 0.325 162 K N 0.000 120.318 120.400 -0.137 0.000 2.780 162 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.249 56.287 -0.062 0.000 0.838 162 K CB 0.000 32.492 32.500 -0.014 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543