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 1m90_1_X DATA FIRST_RESID 1 DATA SEQUENCE MHALVQLRGE VNMHTDIQDT LEMLNIHHVN HCTLVPETDA YRGMVAKVND DATA SEQUENCE FVAFGEPSQE TLETVLATRA EPLEGDADVD DEWVAEHTDY DDISGLAFAL DATA SEQUENCE LSEETTLREQ GLSPTLRLHP PRGGHDGVKH PVKEGGQLGK HDTEGIDDLL DATA SEQUENCE EAMR 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 0.000 176.152 176.300 -0.247 0.000 1.140 1 M CA 0.000 55.140 55.300 -0.266 0.000 0.988 1 M CB 0.000 32.489 32.600 -0.185 0.000 1.302 2 H N 1.644 120.697 119.070 -0.029 0.000 2.573 2 H HA 0.843 5.399 4.556 -0.000 0.000 0.351 2 H C -0.137 175.201 175.328 0.016 0.000 1.163 2 H CA -0.579 55.491 56.048 0.037 0.000 1.205 2 H CB 2.009 31.847 29.762 0.128 0.000 1.605 2 H HN 0.746 nan 8.280 nan 0.000 0.525 3 A N 3.243 126.182 122.820 0.197 0.000 2.249 3 A HA 0.360 4.680 4.320 -0.000 0.000 0.314 3 A C -0.735 176.913 177.584 0.106 0.000 1.290 3 A CA -0.533 51.561 52.037 0.096 0.000 0.893 3 A CB 0.090 19.122 19.000 0.053 0.000 1.165 3 A HN 0.565 nan 8.150 nan 0.000 0.530 4 L N 3.836 125.106 121.223 0.079 0.000 2.272 4 L HA 0.525 4.865 4.340 -0.000 0.000 0.289 4 L C -1.056 175.852 176.870 0.064 0.000 1.032 4 L CA -0.579 54.309 54.840 0.081 0.000 0.810 4 L CB 1.659 43.749 42.059 0.052 0.000 1.205 4 L HN 0.456 nan 8.230 nan 0.000 0.422 5 V N 4.101 124.053 119.914 0.063 0.000 2.443 5 V HA 0.217 4.337 4.120 -0.000 0.000 0.293 5 V C -0.093 176.048 176.094 0.078 0.000 1.021 5 V CA -0.687 61.652 62.300 0.066 0.000 0.848 5 V CB 1.728 33.575 31.823 0.040 0.000 0.998 5 V HN 0.752 nan 8.190 nan 0.000 0.424 6 Q N 3.923 123.779 119.800 0.093 0.000 2.297 6 Q HA 0.388 4.728 4.340 -0.000 0.000 0.267 6 Q C -0.133 175.926 176.000 0.098 0.000 1.006 6 Q CA 0.061 55.920 55.803 0.093 0.000 0.896 6 Q CB 0.907 29.686 28.738 0.069 0.000 1.186 6 Q HN 0.810 nan 8.270 nan 0.000 0.392 7 L N 3.183 124.467 121.223 0.102 0.000 2.731 7 L HA 0.355 4.695 4.340 -0.000 0.000 0.240 7 L C 0.268 177.203 176.870 0.108 0.000 1.120 7 L CA -0.031 54.867 54.840 0.096 0.000 0.913 7 L CB 0.404 42.479 42.059 0.026 0.000 1.213 7 L HN 0.546 nan 8.230 nan 0.000 0.515 8 R N -0.047 120.538 120.500 0.141 0.000 2.621 8 R HA 0.493 4.833 4.340 -0.000 0.000 0.292 8 R C 0.122 176.502 176.300 0.134 0.000 0.969 8 R CA -0.583 55.619 56.100 0.170 0.000 0.887 8 R CB 1.869 32.343 30.300 0.290 0.000 1.180 8 R HN -0.017 nan 8.270 nan 0.000 0.450 9 G N 0.747 109.599 108.800 0.087 0.000 2.750 9 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.250 9 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.250 9 G C 0.678 175.560 174.900 -0.030 0.000 1.230 9 G CA -0.232 44.883 45.100 0.025 0.000 0.883 9 G HN 0.842 nan 8.290 nan 0.000 0.573 10 E N -1.228 118.931 120.200 -0.068 0.000 2.158 10 E HA -0.016 4.334 4.350 -0.000 0.000 0.191 10 E C 0.766 177.305 176.600 -0.101 0.000 0.982 10 E CA -0.048 56.281 56.400 -0.118 0.000 0.823 10 E CB -0.192 29.441 29.700 -0.110 0.000 0.766 10 E HN 0.144 nan 8.360 nan 0.000 0.468 11 V N 3.461 123.341 119.914 -0.057 0.000 2.584 11 V HA -0.136 3.984 4.120 -0.000 0.000 0.303 11 V C 0.318 176.384 176.094 -0.047 0.000 1.035 11 V CA 0.765 63.038 62.300 -0.046 0.000 1.172 11 V CB -0.358 31.451 31.823 -0.023 0.000 0.896 11 V HN 0.498 nan 8.190 nan 0.000 0.486 12 N N 0.786 119.447 118.700 -0.065 0.000 2.936 12 N HA -0.200 4.540 4.740 -0.000 0.000 0.236 12 N C 0.046 175.481 175.510 -0.125 0.000 0.930 12 N CA 1.675 54.678 53.050 -0.078 0.000 0.966 12 N CB -0.867 37.598 38.487 -0.037 0.000 1.090 12 N HN 0.921 nan 8.380 nan 0.000 0.592 13 M N 0.163 119.661 119.600 -0.170 0.000 2.233 13 M HA 0.335 4.815 4.480 -0.000 0.000 0.355 13 M C 0.371 176.517 176.300 -0.256 0.000 1.191 13 M CA -0.387 54.732 55.300 -0.303 0.000 1.101 13 M CB 0.900 33.097 32.600 -0.673 0.000 1.592 13 M HN -0.038 nan 8.290 nan 0.000 0.461 14 H N 2.743 121.728 119.070 -0.142 0.000 3.134 14 H HA -0.052 4.504 4.556 -0.000 0.000 0.326 14 H C 0.761 176.013 175.328 -0.127 0.000 1.017 14 H CA 1.064 57.057 56.048 -0.092 0.000 1.359 14 H CB 0.553 30.288 29.762 -0.045 0.000 1.300 14 H HN 0.861 nan 8.280 nan 0.000 0.596 15 T N 1.619 116.206 114.554 0.054 0.000 2.821 15 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 15 T C 1.487 176.173 174.700 -0.024 0.000 1.046 15 T CA 1.387 63.480 62.100 -0.011 0.000 1.139 15 T CB -0.063 68.803 68.868 -0.004 0.000 0.871 15 T HN 0.695 nan 8.240 nan 0.000 0.454 16 D N 1.163 121.559 120.400 -0.005 0.000 2.269 16 D HA -0.037 4.603 4.640 -0.000 0.000 0.208 16 D C 1.846 178.119 176.300 -0.046 0.000 0.963 16 D CA 0.576 54.556 54.000 -0.033 0.000 0.864 16 D CB -0.517 40.257 40.800 -0.043 0.000 0.936 16 D HN 0.404 nan 8.370 nan 0.000 0.505 17 I N -0.136 120.409 120.570 -0.042 0.000 2.480 17 I HA -0.136 4.034 4.170 -0.000 0.000 0.251 17 I C 2.733 178.768 176.117 -0.137 0.000 1.124 17 I CA 0.462 61.715 61.300 -0.077 0.000 1.444 17 I CB -0.274 37.667 38.000 -0.098 0.000 1.098 17 I HN 0.000 nan 8.210 nan 0.000 0.428 18 Q N 0.933 120.640 119.800 -0.155 0.000 2.079 18 Q HA -0.224 4.116 4.340 -0.000 0.000 0.200 18 Q C 1.535 177.456 176.000 -0.132 0.000 0.974 18 Q CA 1.587 57.288 55.803 -0.169 0.000 0.840 18 Q CB 0.148 28.793 28.738 -0.155 0.000 0.898 18 Q HN 0.418 nan 8.270 nan 0.000 0.430 19 D N -0.633 119.709 120.400 -0.095 0.000 2.264 19 D HA -0.097 4.543 4.640 -0.000 0.000 0.208 19 D C 1.613 177.863 176.300 -0.084 0.000 0.966 19 D CA 1.158 55.111 54.000 -0.078 0.000 0.864 19 D CB -0.076 40.692 40.800 -0.053 0.000 0.933 19 D HN 0.243 nan 8.370 nan 0.000 0.499 20 T N 0.946 115.450 114.554 -0.084 0.000 2.770 20 T HA -0.002 4.348 4.350 -0.000 0.000 0.263 20 T C 2.229 176.878 174.700 -0.085 0.000 1.039 20 T CA 0.316 62.371 62.100 -0.074 0.000 1.142 20 T CB -0.173 68.658 68.868 -0.060 0.000 0.868 20 T HN 0.119 nan 8.240 nan 0.000 0.435 21 L N 0.823 121.981 121.223 -0.108 0.000 2.079 21 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 21 L C 2.685 179.434 176.870 -0.203 0.000 1.081 21 L CA 1.542 56.307 54.840 -0.126 0.000 0.752 21 L CB -0.566 41.408 42.059 -0.142 0.000 0.896 21 L HN 0.377 nan 8.230 nan 0.000 0.433 22 E N -0.420 119.629 120.200 -0.253 0.000 2.150 22 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 22 E C 2.233 178.723 176.600 -0.184 0.000 0.985 22 E CA 0.981 57.146 56.400 -0.392 0.000 0.814 22 E CB -0.024 29.530 29.700 -0.244 0.000 0.752 22 E HN 0.515 nan 8.360 nan 0.000 0.466 23 M N 0.104 119.649 119.600 -0.092 0.000 2.492 23 M HA -0.031 4.448 4.480 -0.000 0.000 0.262 23 M C 1.254 177.556 176.300 0.003 0.000 1.090 23 M CA 0.834 56.116 55.300 -0.031 0.000 1.110 23 M CB 0.281 32.856 32.600 -0.041 0.000 1.407 23 M HN 0.062 nan 8.290 nan 0.000 0.470 24 L N 0.556 121.771 121.223 -0.014 0.000 2.791 24 L HA 0.165 4.505 4.340 -0.000 0.000 0.239 24 L C 0.041 176.924 176.870 0.021 0.000 1.203 24 L CA -0.276 54.589 54.840 0.043 0.000 1.002 24 L CB -0.461 41.624 42.059 0.043 0.000 1.295 24 L HN 0.390 nan 8.230 nan 0.000 0.504 25 N N 1.274 119.975 118.700 0.002 0.000 2.741 25 N HA -0.205 4.535 4.740 -0.000 0.000 0.250 25 N C -0.053 175.492 175.510 0.058 0.000 1.115 25 N CA 1.124 54.219 53.050 0.074 0.000 0.724 25 N CB -1.377 37.181 38.487 0.118 0.000 1.090 25 N HN 0.576 nan 8.380 nan 0.000 0.558 26 I N -2.342 118.144 120.570 -0.141 0.000 2.378 26 I HA 0.432 4.602 4.170 -0.000 0.000 0.291 26 I C 0.216 176.155 176.117 -0.296 0.000 0.992 26 I CA -0.604 60.679 61.300 -0.028 0.000 1.154 26 I CB 1.264 39.271 38.000 0.012 0.000 1.315 26 I HN -0.067 nan 8.210 nan 0.000 0.448 27 H N 4.530 123.600 119.070 -0.000 0.000 2.916 27 H HA 0.464 5.020 4.556 -0.000 0.000 0.262 27 H C -0.829 174.099 175.328 -0.666 0.000 1.178 27 H CA -0.272 55.619 56.048 -0.261 0.000 1.090 27 H CB 0.273 29.891 29.762 -0.241 0.000 1.657 27 H HN 0.575 nan 8.280 nan 0.000 0.601 28 H N -0.851 118.097 119.070 -0.203 0.000 3.037 28 H HA 0.230 4.786 4.556 -0.000 0.000 0.355 28 H C -0.568 174.607 175.328 -0.254 0.000 1.263 28 H CA -0.880 54.946 56.048 -0.369 0.000 1.129 28 H CB 1.785 31.047 29.762 -0.832 0.000 1.861 28 H HN -0.123 nan 8.280 nan 0.000 0.546 29 V N 2.457 122.362 119.914 -0.014 0.000 2.740 29 V HA -0.078 4.042 4.120 -0.000 0.000 0.303 29 V C 0.745 176.880 176.094 0.069 0.000 1.054 29 V CA 0.312 62.632 62.300 0.033 0.000 1.106 29 V CB 0.299 32.147 31.823 0.042 0.000 0.957 29 V HN 0.899 nan 8.190 nan 0.000 0.486 30 N N 0.753 119.524 118.700 0.119 0.000 2.965 30 N HA -0.184 4.556 4.740 -0.000 0.000 0.232 30 N C 0.183 175.844 175.510 0.252 0.000 0.913 30 N CA 1.118 54.263 53.050 0.158 0.000 0.981 30 N CB -1.429 37.134 38.487 0.127 0.000 1.077 30 N HN 0.902 nan 8.380 nan 0.000 0.589 31 H N -0.335 118.783 119.070 0.080 0.000 2.610 31 H HA 0.395 4.951 4.556 -0.000 0.000 0.336 31 H C 0.126 175.487 175.328 0.055 0.000 1.087 31 H CA -0.034 56.059 56.048 0.076 0.000 1.405 31 H CB 1.367 31.201 29.762 0.121 0.000 1.460 31 H HN 0.266 nan 8.280 nan 0.000 0.538 32 C N 3.628 122.985 119.300 0.094 0.000 2.507 32 C HA 0.546 5.006 4.460 -0.000 0.000 0.319 32 C C 0.179 175.185 174.990 0.026 0.000 1.208 32 C CA -0.120 58.931 59.018 0.055 0.000 1.619 32 C CB 1.345 29.103 27.740 0.030 0.000 2.230 32 C HN 0.859 nan 8.230 nan 0.000 0.492 33 T N 4.229 118.800 114.554 0.029 0.000 2.901 33 T HA 0.665 5.015 4.350 -0.000 0.000 0.293 33 T C -1.535 173.164 174.700 -0.002 0.000 1.084 33 T CA -0.477 61.630 62.100 0.011 0.000 1.008 33 T CB 1.073 69.955 68.868 0.024 0.000 1.170 33 T HN 0.686 nan 8.240 nan 0.000 0.509 34 L N 3.066 124.272 121.223 -0.030 0.000 2.298 34 L HA 0.761 5.101 4.340 -0.000 0.000 0.284 34 L C -0.480 176.320 176.870 -0.116 0.000 1.013 34 L CA -1.125 53.683 54.840 -0.053 0.000 0.824 34 L CB 1.677 43.698 42.059 -0.062 0.000 1.221 34 L HN 0.382 nan 8.230 nan 0.000 0.418 35 V N 5.473 125.302 119.914 -0.140 0.000 2.487 35 V HA 0.588 4.708 4.120 -0.000 0.000 0.298 35 V C -2.344 173.524 176.094 -0.376 0.000 1.028 35 V CA -2.171 59.928 62.300 -0.334 0.000 0.860 35 V CB 2.376 34.036 31.823 -0.272 0.000 0.991 35 V HN 0.471 nan 8.190 nan 0.000 0.427 36 P HA 0.104 nan 4.420 nan 0.000 0.267 36 P C -0.794 176.353 177.300 -0.255 0.000 1.201 36 P CA 0.282 63.167 63.100 -0.359 0.000 0.775 36 P CB 0.316 31.808 31.700 -0.346 0.000 0.854 37 E N 1.208 121.316 120.200 -0.153 0.000 1.986 37 E HA 0.220 4.570 4.350 -0.000 0.000 0.264 37 E C -0.368 176.240 176.600 0.014 0.000 1.023 37 E CA -0.143 56.216 56.400 -0.068 0.000 0.834 37 E CB 0.228 29.840 29.700 -0.148 0.000 1.111 37 E HN 0.396 nan 8.360 nan 0.000 0.417 38 T N 0.678 115.294 114.554 0.103 0.000 2.910 38 T HA 0.123 4.473 4.350 -0.000 0.000 0.287 38 T C 0.619 175.380 174.700 0.102 0.000 1.050 38 T CA -0.816 61.355 62.100 0.117 0.000 1.011 38 T CB 1.450 70.436 68.868 0.195 0.000 1.195 38 T HN 0.188 nan 8.240 nan 0.000 0.540 39 D N 0.786 121.223 120.400 0.061 0.000 2.117 39 D HA -0.042 4.598 4.640 -0.000 0.000 0.198 39 D C 2.177 178.488 176.300 0.018 0.000 0.982 39 D CA 1.291 55.312 54.000 0.035 0.000 0.828 39 D CB -0.368 40.442 40.800 0.017 0.000 0.967 39 D HN 0.550 nan 8.370 nan 0.000 0.464 40 A N 0.267 123.084 122.820 -0.006 0.000 1.858 40 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 40 A C 2.116 179.640 177.584 -0.101 0.000 1.190 40 A CA 1.145 53.130 52.037 -0.088 0.000 0.617 40 A CB -1.237 17.662 19.000 -0.168 0.000 0.827 40 A HN 0.258 nan 8.150 nan 0.000 0.443 41 Y N -0.694 119.593 120.300 -0.022 0.000 2.333 41 Y HA -0.143 4.407 4.550 -0.000 0.000 0.290 41 Y C 2.646 178.521 175.900 -0.043 0.000 1.144 41 Y CA 1.632 59.714 58.100 -0.030 0.000 1.228 41 Y CB -0.122 38.325 38.460 -0.022 0.000 0.985 41 Y HN 0.266 nan 8.280 nan 0.000 0.542 42 R N -0.085 120.483 120.500 0.113 0.000 2.075 42 R HA -0.110 4.230 4.340 -0.000 0.000 0.232 42 R C 2.545 178.842 176.300 -0.005 0.000 1.126 42 R CA 1.254 57.384 56.100 0.049 0.000 0.963 42 R CB -0.709 29.625 30.300 0.058 0.000 0.858 42 R HN 0.410 nan 8.270 nan 0.000 0.435 43 G N 0.699 109.494 108.800 -0.008 0.000 2.446 43 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.217 43 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.217 43 G C 1.434 176.310 174.900 -0.040 0.000 1.168 43 G CA 0.975 46.059 45.100 -0.026 0.000 0.771 43 G HN 0.227 nan 8.290 nan 0.000 0.551 44 M N 0.654 120.227 119.600 -0.045 0.000 2.080 44 M HA -0.093 4.387 4.480 -0.000 0.000 0.260 44 M C 2.819 179.082 176.300 -0.061 0.000 1.068 44 M CA 1.777 57.048 55.300 -0.048 0.000 1.109 44 M CB -0.611 31.963 32.600 -0.044 0.000 1.342 44 M HN 0.249 nan 8.290 nan 0.000 0.405 45 V N -1.726 118.129 119.914 -0.099 0.000 2.809 45 V HA -0.015 4.104 4.120 -0.000 0.000 0.256 45 V C 2.262 178.208 176.094 -0.247 0.000 1.080 45 V CA 1.533 63.691 62.300 -0.236 0.000 1.102 45 V CB -1.349 30.203 31.823 -0.452 0.000 0.705 45 V HN 0.348 nan 8.190 nan 0.000 0.475 46 A N 0.460 123.194 122.820 -0.142 0.000 1.929 46 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 46 A C 2.378 179.954 177.584 -0.013 0.000 1.176 46 A CA 1.805 53.802 52.037 -0.067 0.000 0.628 46 A CB -0.536 18.448 19.000 -0.027 0.000 0.816 46 A HN 0.597 nan 8.150 nan 0.000 0.444 47 K N -0.359 120.033 120.400 -0.014 0.000 2.097 47 K HA -0.038 4.282 4.320 -0.000 0.000 0.205 47 K C 1.374 178.019 176.600 0.075 0.000 1.050 47 K CA 1.427 57.726 56.287 0.020 0.000 0.938 47 K CB -0.094 32.403 32.500 -0.005 0.000 0.718 47 K HN 0.231 nan 8.250 nan 0.000 0.442 48 V N 2.122 122.066 119.914 0.051 0.000 3.541 48 V HA -0.137 3.983 4.120 -0.000 0.000 0.267 48 V C 1.906 178.104 176.094 0.175 0.000 1.213 48 V CA 0.735 63.110 62.300 0.124 0.000 1.149 48 V CB -0.518 31.328 31.823 0.038 0.000 0.822 48 V HN 0.488 nan 8.190 nan 0.000 0.462 49 N N 1.594 120.348 118.700 0.091 0.000 2.165 49 N HA -0.285 4.455 4.740 -0.000 0.000 0.198 49 N C 1.170 176.748 175.510 0.113 0.000 0.999 49 N CA 2.270 55.397 53.050 0.128 0.000 0.893 49 N CB -0.044 38.508 38.487 0.109 0.000 1.025 49 N HN 0.545 nan 8.380 nan 0.000 0.456 50 D N -1.416 118.996 120.400 0.021 0.000 2.349 50 D HA -0.012 4.628 4.640 -0.000 0.000 0.215 50 D C 0.224 176.214 176.300 -0.516 0.000 1.016 50 D CA 0.357 54.193 54.000 -0.275 0.000 0.870 50 D CB -0.042 40.474 40.800 -0.473 0.000 0.917 50 D HN 0.381 nan 8.370 nan 0.000 0.524 51 F N 0.259 120.227 119.950 0.030 0.000 2.735 51 F HA 0.260 4.787 4.527 -0.000 0.000 0.308 51 F C 0.303 176.116 175.800 0.023 0.000 1.112 51 F CA -0.390 57.619 58.000 0.014 0.000 1.235 51 F CB 0.870 39.873 39.000 0.004 0.000 1.027 51 F HN -0.308 nan 8.300 nan 0.000 0.528 52 V N -0.154 119.868 119.914 0.180 0.000 3.167 52 V HA 0.899 5.019 4.120 -0.000 0.000 0.310 52 V C -1.316 174.860 176.094 0.136 0.000 1.207 52 V CA -1.037 61.354 62.300 0.153 0.000 1.059 52 V CB 2.290 34.210 31.823 0.162 0.000 1.079 52 V HN -0.017 nan 8.190 nan 0.000 0.446 53 A N 2.323 125.194 122.820 0.085 0.000 2.374 53 A HA 0.957 5.277 4.320 -0.000 0.000 0.305 53 A C -1.221 176.344 177.584 -0.031 0.000 1.053 53 A CA -0.371 51.604 52.037 -0.104 0.000 0.726 53 A CB 1.152 19.985 19.000 -0.280 0.000 1.229 53 A HN 1.490 nan 8.150 nan 0.000 0.431 54 F N 0.241 120.035 119.950 -0.260 0.000 2.662 54 F HA 0.947 5.474 4.527 -0.000 0.000 0.312 54 F C 0.024 175.705 175.800 -0.198 0.000 1.113 54 F CA -0.260 57.621 58.000 -0.197 0.000 0.951 54 F CB 1.289 40.195 39.000 -0.157 0.000 1.344 54 F HN 1.357 nan 8.300 nan 0.000 0.462 55 G N 0.589 109.362 108.800 -0.045 0.000 2.316 55 G HA2 0.348 4.308 3.960 -0.000 0.000 0.296 55 G HA3 0.348 4.308 3.960 -0.000 0.000 0.296 55 G C -2.398 172.682 174.900 0.300 0.000 1.399 55 G CA -0.936 44.142 45.100 -0.036 0.000 0.833 55 G HN 1.052 nan 8.290 nan 0.000 0.565 56 E N 1.266 121.677 120.200 0.352 0.000 2.130 56 E HA 0.515 4.865 4.350 -0.000 0.000 0.284 56 E C -2.051 174.607 176.600 0.097 0.000 1.018 56 E CA -1.841 54.689 56.400 0.217 0.000 0.817 56 E CB 1.585 31.363 29.700 0.130 0.000 1.078 56 E HN 0.264 nan 8.360 nan 0.000 0.396 57 P HA 0.051 nan 4.420 nan 0.000 0.278 57 P C -0.663 176.652 177.300 0.026 0.000 1.266 57 P CA -0.516 62.605 63.100 0.036 0.000 0.807 57 P CB 1.248 32.962 31.700 0.024 0.000 1.094 58 S N -0.224 115.491 115.700 0.025 0.000 2.632 58 S HA 0.096 4.566 4.470 -0.000 0.000 0.271 58 S C 1.417 176.033 174.600 0.026 0.000 1.260 58 S CA -0.193 58.023 58.200 0.026 0.000 1.010 58 S CB 0.974 64.191 63.200 0.027 0.000 0.965 58 S HN 0.463 nan 8.310 nan 0.000 0.534 59 Q N 1.068 120.890 119.800 0.038 0.000 2.077 59 Q HA -0.218 4.122 4.340 -0.000 0.000 0.206 59 Q C 1.787 177.808 176.000 0.036 0.000 0.989 59 Q CA 2.538 58.371 55.803 0.049 0.000 0.853 59 Q CB -0.503 28.284 28.738 0.081 0.000 0.907 59 Q HN 0.890 nan 8.270 nan 0.000 0.418 60 E N -0.694 119.525 120.200 0.031 0.000 2.023 60 E HA -0.199 4.151 4.350 -0.000 0.000 0.196 60 E C 2.130 178.740 176.600 0.017 0.000 1.003 60 E CA 1.752 58.166 56.400 0.023 0.000 0.809 60 E CB -0.452 29.260 29.700 0.020 0.000 0.755 60 E HN 0.407 nan 8.360 nan 0.000 0.449 61 T N 2.222 116.786 114.554 0.016 0.000 2.635 61 T HA -0.200 4.150 4.350 -0.000 0.000 0.267 61 T C 1.897 176.601 174.700 0.006 0.000 1.040 61 T CA 1.353 63.460 62.100 0.012 0.000 1.156 61 T CB -0.434 68.443 68.868 0.015 0.000 0.863 61 T HN 0.021 nan 8.240 nan 0.000 0.430 62 L N 1.310 122.536 121.223 0.006 0.000 2.043 62 L HA -0.118 4.222 4.340 -0.000 0.000 0.212 62 L C 2.315 179.182 176.870 -0.005 0.000 1.075 62 L CA 1.836 56.674 54.840 -0.004 0.000 0.752 62 L CB -0.770 41.283 42.059 -0.010 0.000 0.891 62 L HN 0.313 nan 8.230 nan 0.000 0.432 63 E N -1.493 118.709 120.200 0.004 0.000 2.077 63 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 63 E C 1.931 178.532 176.600 0.002 0.000 0.989 63 E CA 1.715 58.119 56.400 0.007 0.000 0.800 63 E CB -0.120 29.591 29.700 0.018 0.000 0.746 63 E HN 0.561 nan 8.360 nan 0.000 0.452 64 T N 0.492 115.046 114.554 0.001 0.000 2.708 64 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 64 T C 2.056 176.749 174.700 -0.011 0.000 1.037 64 T CA 1.088 63.186 62.100 -0.004 0.000 1.146 64 T CB -0.195 68.672 68.868 -0.002 0.000 0.865 64 T HN -0.019 nan 8.240 nan 0.000 0.435 65 V N 1.393 121.300 119.914 -0.012 0.000 2.358 65 V HA -0.080 4.040 4.120 -0.000 0.000 0.246 65 V C 2.511 178.587 176.094 -0.031 0.000 1.047 65 V CA 1.300 63.589 62.300 -0.019 0.000 1.035 65 V CB -0.656 31.159 31.823 -0.013 0.000 0.658 65 V HN 0.417 nan 8.190 nan 0.000 0.452 66 L N -0.063 121.142 121.223 -0.030 0.000 2.012 66 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 66 L C 2.726 179.568 176.870 -0.047 0.000 1.073 66 L CA 1.837 56.653 54.840 -0.041 0.000 0.748 66 L CB -0.740 41.300 42.059 -0.030 0.000 0.891 66 L HN 0.393 nan 8.230 nan 0.000 0.431 67 A N -1.205 121.598 122.820 -0.027 0.000 1.877 67 A HA -0.244 4.076 4.320 -0.000 0.000 0.216 67 A C 2.402 179.962 177.584 -0.041 0.000 1.186 67 A CA 2.433 54.455 52.037 -0.024 0.000 0.620 67 A CB -0.944 18.053 19.000 -0.005 0.000 0.822 67 A HN 0.387 nan 8.150 nan 0.000 0.443 68 T N -1.598 112.934 114.554 -0.037 0.000 2.777 68 T HA -0.062 4.288 4.350 -0.000 0.000 0.266 68 T C 1.507 176.175 174.700 -0.053 0.000 1.040 68 T CA 1.318 63.394 62.100 -0.041 0.000 1.141 68 T CB -0.133 68.714 68.868 -0.034 0.000 0.868 68 T HN 0.350 nan 8.240 nan 0.000 0.444 69 R N 0.346 120.810 120.500 -0.060 0.000 2.565 69 R HA 0.503 4.843 4.340 -0.000 0.000 0.347 69 R C 0.186 176.421 176.300 -0.107 0.000 1.010 69 R CA -0.145 55.911 56.100 -0.074 0.000 1.126 69 R CB 0.021 30.287 30.300 -0.056 0.000 1.331 69 R HN 0.338 nan 8.270 nan 0.000 0.552 70 A N 1.256 124.002 122.820 -0.124 0.000 2.322 70 A HA 0.485 4.805 4.320 -0.000 0.000 0.269 70 A C -0.175 177.268 177.584 -0.235 0.000 1.094 70 A CA -0.010 51.928 52.037 -0.166 0.000 0.807 70 A CB 0.791 19.692 19.000 -0.165 0.000 1.047 70 A HN 0.167 nan 8.150 nan 0.000 0.487 71 E N 0.899 120.945 120.200 -0.257 0.000 2.408 71 E HA 0.419 4.769 4.350 -0.000 0.000 0.275 71 E C -2.845 173.552 176.600 -0.339 0.000 0.935 71 E CA -1.930 54.291 56.400 -0.298 0.000 0.775 71 E CB 2.126 31.711 29.700 -0.192 0.000 1.277 71 E HN 0.393 nan 8.360 nan 0.000 0.455 72 P HA 0.047 nan 4.420 nan 0.000 0.274 72 P C 0.503 177.743 177.300 -0.100 0.000 1.246 72 P CA -0.432 62.516 63.100 -0.253 0.000 0.795 72 P CB 0.611 32.209 31.700 -0.170 0.000 1.006 73 L N 0.223 121.434 121.223 -0.019 0.000 2.189 73 L HA -0.110 4.230 4.340 -0.000 0.000 0.214 73 L C 0.583 177.448 176.870 -0.009 0.000 1.097 73 L CA 2.025 56.864 54.840 -0.001 0.000 0.764 73 L CB -0.800 41.278 42.059 0.032 0.000 0.900 73 L HN 0.468 nan 8.230 nan 0.000 0.436 74 E N -2.321 117.874 120.200 -0.009 0.000 2.321 74 E HA 0.530 4.880 4.350 -0.000 0.000 0.278 74 E C -0.273 176.320 176.600 -0.013 0.000 0.902 74 E CA -0.141 56.255 56.400 -0.008 0.000 0.758 74 E CB 1.735 31.441 29.700 0.010 0.000 1.213 74 E HN 0.053 nan 8.360 nan 0.000 0.426 75 G N 2.137 110.926 108.800 -0.020 0.000 2.663 75 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.686 75 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.686 75 G C -0.142 174.730 174.900 -0.046 0.000 1.288 75 G CA -0.450 44.639 45.100 -0.018 0.000 0.836 75 G HN 0.608 nan 8.290 nan 0.000 0.584 76 D N 0.410 120.790 120.400 -0.033 0.000 2.234 76 D HA 0.231 4.871 4.640 -0.000 0.000 0.205 76 D C 2.084 178.343 176.300 -0.069 0.000 0.962 76 D CA 1.372 55.344 54.000 -0.046 0.000 0.855 76 D CB -0.282 40.505 40.800 -0.021 0.000 0.951 76 D HN 1.253 nan 8.370 nan 0.000 0.500 77 A N 1.606 124.397 122.820 -0.049 0.000 2.602 77 A HA -0.165 4.155 4.320 -0.000 0.000 0.256 77 A C -0.150 177.322 177.584 -0.186 0.000 0.956 77 A CA 0.503 52.508 52.037 -0.054 0.000 0.878 77 A CB -0.007 19.006 19.000 0.021 0.000 0.834 77 A HN -0.016 nan 8.150 nan 0.000 0.473 78 D N 1.271 121.609 120.400 -0.103 0.000 2.350 78 D HA 0.377 5.017 4.640 -0.000 0.000 0.249 78 D C -0.045 176.120 176.300 -0.224 0.000 1.119 78 D CA 0.008 53.930 54.000 -0.131 0.000 0.886 78 D CB 1.192 41.974 40.800 -0.028 0.000 1.195 78 D HN 0.204 nan 8.370 nan 0.000 0.437 79 V N 3.858 123.591 119.914 -0.301 0.000 2.258 79 V HA 0.157 4.277 4.120 -0.000 0.000 0.258 79 V C -0.084 176.006 176.094 -0.007 0.000 1.121 79 V CA -0.529 61.589 62.300 -0.304 0.000 0.942 79 V CB -0.090 31.473 31.823 -0.434 0.000 1.170 79 V HN 0.487 nan 8.190 nan 0.000 0.487 80 D N 1.298 121.786 120.400 0.146 0.000 2.506 80 D HA 0.285 4.925 4.640 -0.000 0.000 0.254 80 D C 0.781 177.200 176.300 0.198 0.000 1.089 80 D CA -0.882 53.199 54.000 0.135 0.000 1.050 80 D CB 0.775 41.643 40.800 0.114 0.000 1.221 80 D HN 0.066 nan 8.370 nan 0.000 0.589 81 D N -0.287 120.196 120.400 0.137 0.000 2.126 81 D HA -0.244 4.396 4.640 -0.000 0.000 0.190 81 D C 1.498 177.886 176.300 0.145 0.000 1.001 81 D CA 1.601 55.680 54.000 0.131 0.000 0.841 81 D CB -0.014 40.838 40.800 0.086 0.000 0.949 81 D HN 0.754 nan 8.370 nan 0.000 0.446 82 E N -0.343 119.936 120.200 0.131 0.000 2.085 82 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 82 E C 2.149 178.822 176.600 0.123 0.000 0.994 82 E CA 1.061 57.520 56.400 0.099 0.000 0.801 82 E CB -0.268 29.482 29.700 0.083 0.000 0.743 82 E HN 0.364 nan 8.360 nan 0.000 0.453 83 W N 0.654 122.007 121.300 0.087 0.000 2.354 83 W HA -0.246 4.414 4.660 0.000 0.000 0.315 83 W C 2.131 178.758 176.519 0.180 0.000 1.206 83 W CA 2.015 59.463 57.345 0.172 0.000 1.290 83 W CB -0.480 29.065 29.460 0.141 0.000 1.152 83 W HN -0.061 nan 8.180 nan 0.000 0.489 84 V N 1.383 121.607 119.914 0.517 0.000 2.282 84 V HA -0.383 3.737 4.120 -0.000 0.000 0.249 84 V C 2.414 178.596 176.094 0.148 0.000 1.057 84 V CA 2.412 64.954 62.300 0.404 0.000 1.032 84 V CB -1.967 30.046 31.823 0.316 0.000 0.645 84 V HN 0.385 nan 8.190 nan 0.000 0.447 85 A N -0.314 122.554 122.820 0.081 0.000 1.873 85 A HA -0.207 4.113 4.320 -0.000 0.000 0.215 85 A C 2.111 179.625 177.584 -0.117 0.000 1.186 85 A CA 1.685 53.724 52.037 0.003 0.000 0.616 85 A CB -0.475 18.529 19.000 0.007 0.000 0.823 85 A HN 0.639 nan 8.150 nan 0.000 0.442 86 E N -1.363 118.701 120.200 -0.226 0.000 2.516 86 E HA -0.083 4.267 4.350 -0.000 0.000 0.199 86 E C 0.794 176.959 176.600 -0.725 0.000 1.069 86 E CA 0.592 56.735 56.400 -0.429 0.000 0.876 86 E CB -0.033 29.381 29.700 -0.476 0.000 0.843 86 E HN 0.720 nan 8.360 nan 0.000 0.530 87 H N -1.249 117.531 119.070 -0.484 0.000 3.457 87 H HA 0.208 4.764 4.556 -0.000 0.000 0.255 87 H C 0.519 175.681 175.328 -0.276 0.000 1.082 87 H CA 0.417 56.112 56.048 -0.589 0.000 1.189 87 H CB 1.186 30.054 29.762 -1.490 0.000 1.511 87 H HN -0.040 nan 8.280 nan 0.000 0.527 88 T N 0.247 114.792 114.554 -0.015 0.000 2.841 88 T HA 0.137 4.487 4.350 -0.000 0.000 0.276 88 T C 0.734 175.462 174.700 0.047 0.000 1.003 88 T CA -0.638 61.537 62.100 0.125 0.000 0.995 88 T CB 1.704 70.767 68.868 0.325 0.000 1.260 88 T HN -0.002 nan 8.240 nan 0.000 0.581 89 D N -0.539 119.864 120.400 0.005 0.000 2.277 89 D HA 0.046 4.686 4.640 -0.000 0.000 0.208 89 D C 0.250 176.281 176.300 -0.449 0.000 0.962 89 D CA 1.073 54.896 54.000 -0.295 0.000 0.865 89 D CB 0.001 40.500 40.800 -0.503 0.000 0.939 89 D HN 0.424 nan 8.370 nan 0.000 0.510 90 Y N 1.258 121.586 120.300 0.048 0.000 2.340 90 Y HA 0.157 4.707 4.550 0.000 0.000 0.327 90 Y C 1.530 177.452 175.900 0.037 0.000 1.321 90 Y CA -0.554 57.578 58.100 0.053 0.000 1.433 90 Y CB 0.572 39.080 38.460 0.080 0.000 1.373 90 Y HN -0.256 nan 8.280 nan 0.000 0.538 91 D N -0.648 119.854 120.400 0.171 0.000 2.389 91 D HA 0.061 4.701 4.640 -0.000 0.000 0.206 91 D C -0.439 175.925 176.300 0.108 0.000 1.055 91 D CA 0.627 54.684 54.000 0.094 0.000 0.856 91 D CB 0.253 41.085 40.800 0.053 0.000 0.957 91 D HN 0.647 nan 8.370 nan 0.000 0.509 92 D N -0.939 119.551 120.400 0.149 0.000 2.725 92 D HA 0.083 4.723 4.640 -0.000 0.000 0.292 92 D C 0.963 177.341 176.300 0.131 0.000 1.288 92 D CA -0.678 53.398 54.000 0.126 0.000 0.784 92 D CB 0.616 41.468 40.800 0.086 0.000 1.308 92 D HN -0.209 nan 8.370 nan 0.000 0.429 93 I N 0.302 120.935 120.570 0.104 0.000 2.151 93 I HA -0.294 3.876 4.170 -0.000 0.000 0.243 93 I C 2.226 178.374 176.117 0.052 0.000 1.080 93 I CA 1.610 62.956 61.300 0.075 0.000 1.339 93 I CB -0.368 37.667 38.000 0.058 0.000 1.039 93 I HN 0.319 nan 8.210 nan 0.000 0.409 94 S N 0.717 116.453 115.700 0.060 0.000 2.383 94 S HA -0.154 4.316 4.470 -0.000 0.000 0.229 94 S C 2.088 176.741 174.600 0.090 0.000 1.030 94 S CA 1.399 59.638 58.200 0.064 0.000 1.002 94 S CB -0.718 62.514 63.200 0.053 0.000 0.829 94 S HN 0.677 nan 8.310 nan 0.000 0.467 95 G N 1.556 110.422 108.800 0.109 0.000 2.421 95 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.216 95 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.216 95 G C 1.377 176.269 174.900 -0.012 0.000 1.171 95 G CA 0.883 46.093 45.100 0.183 0.000 0.775 95 G HN 0.420 nan 8.290 nan 0.000 0.543 96 L N 1.502 122.617 121.223 -0.180 0.000 1.994 96 L HA 0.178 4.518 4.340 -0.000 0.000 0.208 96 L C 3.108 179.800 176.870 -0.297 0.000 1.071 96 L CA 2.199 56.727 54.840 -0.521 0.000 0.745 96 L CB -1.025 40.905 42.059 -0.215 0.000 0.892 96 L HN 0.249 nan 8.230 nan 0.000 0.431 97 A N -0.626 122.130 122.820 -0.106 0.000 1.884 97 A HA -0.345 3.975 4.320 -0.000 0.000 0.219 97 A C 2.341 179.898 177.584 -0.045 0.000 1.197 97 A CA 2.333 54.337 52.037 -0.055 0.000 0.637 97 A CB -1.473 17.531 19.000 0.006 0.000 0.827 97 A HN 0.585 nan 8.150 nan 0.000 0.450 98 F N 0.892 120.785 119.950 -0.095 0.000 2.126 98 F HA -0.100 4.427 4.527 -0.000 0.000 0.299 98 F C 2.498 178.253 175.800 -0.074 0.000 1.096 98 F CA 1.279 59.244 58.000 -0.058 0.000 1.255 98 F CB -0.449 38.543 39.000 -0.013 0.000 0.997 98 F HN 0.256 nan 8.300 nan 0.000 0.479 99 A N 0.630 123.353 122.820 -0.163 0.000 1.902 99 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 99 A C 2.321 179.753 177.584 -0.253 0.000 1.181 99 A CA 1.718 53.627 52.037 -0.213 0.000 0.623 99 A CB -1.102 17.686 19.000 -0.354 0.000 0.818 99 A HN 0.492 nan 8.150 nan 0.000 0.443 100 L N -0.800 120.275 121.223 -0.245 0.000 1.976 100 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 100 L C 2.638 179.385 176.870 -0.205 0.000 1.071 100 L CA 1.415 56.143 54.840 -0.187 0.000 0.746 100 L CB -0.720 41.249 42.059 -0.150 0.000 0.890 100 L HN 0.365 nan 8.230 nan 0.000 0.432 101 L N -0.063 121.022 121.223 -0.229 0.000 2.043 101 L HA -0.239 4.101 4.340 -0.000 0.000 0.212 101 L C 2.505 179.202 176.870 -0.287 0.000 1.075 101 L CA 1.756 56.457 54.840 -0.232 0.000 0.752 101 L CB -0.512 41.420 42.059 -0.212 0.000 0.891 101 L HN 0.414 nan 8.230 nan 0.000 0.432 102 S N -1.170 114.273 115.700 -0.429 0.000 2.701 102 S HA -0.008 4.462 4.470 -0.000 0.000 0.220 102 S C 0.467 174.933 174.600 -0.223 0.000 0.954 102 S CA -0.180 57.789 58.200 -0.385 0.000 0.936 102 S CB -0.452 62.375 63.200 -0.621 0.000 0.777 102 S HN 0.497 nan 8.310 nan 0.000 0.518 103 E N 0.135 120.219 120.200 -0.193 0.000 2.238 103 E HA -0.255 4.095 4.350 -0.000 0.000 0.219 103 E C 0.398 176.949 176.600 -0.081 0.000 1.275 103 E CA 0.665 56.986 56.400 -0.131 0.000 0.714 103 E CB -1.220 28.408 29.700 -0.120 0.000 1.154 103 E HN 0.560 nan 8.360 nan 0.000 0.363 104 E N -0.219 119.940 120.200 -0.069 0.000 2.307 104 E HA 0.099 4.449 4.350 -0.000 0.000 0.195 104 E C 0.596 177.222 176.600 0.042 0.000 0.975 104 E CA 1.183 57.585 56.400 0.003 0.000 0.878 104 E CB 0.788 30.515 29.700 0.045 0.000 0.845 104 E HN 0.271 nan 8.360 nan 0.000 0.488 105 T N -1.902 112.665 114.554 0.021 0.000 2.647 105 T HA 0.592 4.942 4.350 -0.000 0.000 0.295 105 T C -1.418 173.281 174.700 -0.002 0.000 1.126 105 T CA -0.082 62.047 62.100 0.048 0.000 1.040 105 T CB 1.025 69.971 68.868 0.130 0.000 1.472 105 T HN 0.095 nan 8.240 nan 0.000 0.500 106 T N -0.111 114.454 114.554 0.019 0.000 2.883 106 T HA 0.508 4.858 4.350 -0.000 0.000 0.301 106 T C 1.270 175.981 174.700 0.018 0.000 1.158 106 T CA -0.834 61.265 62.100 -0.003 0.000 1.007 106 T CB 0.919 69.790 68.868 0.005 0.000 1.186 106 T HN 0.436 nan 8.240 nan 0.000 0.499 107 L N 0.240 121.464 121.223 0.001 0.000 2.129 107 L HA -0.129 4.211 4.340 -0.000 0.000 0.212 107 L C 3.095 179.991 176.870 0.043 0.000 1.087 107 L CA 1.367 56.215 54.840 0.013 0.000 0.757 107 L CB -0.507 41.544 42.059 -0.012 0.000 0.896 107 L HN 0.668 nan 8.230 nan 0.000 0.434 108 R N -0.080 120.446 120.500 0.043 0.000 2.057 108 R HA -0.121 4.219 4.340 -0.000 0.000 0.229 108 R C 2.153 178.498 176.300 0.074 0.000 1.136 108 R CA 1.276 57.409 56.100 0.055 0.000 0.952 108 R CB -0.325 30.006 30.300 0.051 0.000 0.848 108 R HN 0.435 nan 8.270 nan 0.000 0.430 109 E N 0.617 120.861 120.200 0.074 0.000 2.187 109 E HA -0.204 4.146 4.350 -0.000 0.000 0.199 109 E C 1.220 177.890 176.600 0.115 0.000 1.004 109 E CA 0.936 57.388 56.400 0.086 0.000 0.813 109 E CB 0.067 29.819 29.700 0.086 0.000 0.736 109 E HN 0.271 nan 8.360 nan 0.000 0.468 110 Q N -0.603 119.280 119.800 0.138 0.000 2.212 110 Q HA 0.138 4.478 4.340 -0.000 0.000 0.213 110 Q C 0.725 176.863 176.000 0.229 0.000 0.874 110 Q CA 0.425 56.345 55.803 0.195 0.000 0.965 110 Q CB 0.773 29.650 28.738 0.232 0.000 1.074 110 Q HN 0.372 nan 8.270 nan 0.000 0.473 111 G N 1.031 109.933 108.800 0.170 0.000 2.249 111 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.273 111 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.273 111 G C -0.166 174.840 174.900 0.177 0.000 1.036 111 G CA 0.208 45.414 45.100 0.177 0.000 0.824 111 G HN 0.324 nan 8.290 nan 0.000 0.504 112 L N 0.015 121.299 121.223 0.103 0.000 2.342 112 L HA 0.628 4.968 4.340 -0.000 0.000 0.271 112 L C 1.021 177.881 176.870 -0.016 0.000 1.008 112 L CA -0.880 53.959 54.840 -0.002 0.000 0.818 112 L CB 1.966 44.006 42.059 -0.031 0.000 1.296 112 L HN 0.216 nan 8.230 nan 0.000 0.427 113 S N 2.058 117.725 115.700 -0.056 0.000 2.549 113 S HA 0.126 4.596 4.470 -0.000 0.000 0.286 113 S C -1.689 172.894 174.600 -0.028 0.000 1.314 113 S CA -0.842 57.337 58.200 -0.037 0.000 1.062 113 S CB 0.718 63.881 63.200 -0.061 0.000 0.865 113 S HN 0.394 nan 8.310 nan 0.000 0.498 114 P HA 0.099 nan 4.420 nan 0.000 0.239 114 P C -0.362 176.938 177.300 0.001 0.000 1.184 114 P CA 0.597 63.703 63.100 0.011 0.000 0.760 114 P CB -0.018 31.707 31.700 0.043 0.000 0.884 115 T N 0.574 115.115 114.554 -0.022 0.000 2.824 115 T HA 0.452 4.802 4.350 -0.000 0.000 0.282 115 T C -0.249 174.375 174.700 -0.127 0.000 0.993 115 T CA -0.523 61.544 62.100 -0.054 0.000 0.967 115 T CB 1.205 70.048 68.868 -0.041 0.000 0.960 115 T HN -0.157 nan 8.240 nan 0.000 0.441 116 L N 3.810 124.964 121.223 -0.116 0.000 2.272 116 L HA 0.422 4.762 4.340 -0.000 0.000 0.284 116 L C 0.723 177.487 176.870 -0.178 0.000 1.045 116 L CA -0.660 54.107 54.840 -0.123 0.000 0.842 116 L CB 0.338 42.357 42.059 -0.067 0.000 1.224 116 L HN 0.423 nan 8.230 nan 0.000 0.430 117 R N 4.439 124.772 120.500 -0.278 0.000 2.609 117 R HA 0.271 4.611 4.340 -0.000 0.000 0.271 117 R C -0.148 176.109 176.300 -0.071 0.000 1.403 117 R CA -0.195 55.701 56.100 -0.340 0.000 1.138 117 R CB -0.111 29.961 30.300 -0.380 0.000 1.142 117 R HN 0.554 nan 8.270 nan 0.000 0.559 118 L N 1.014 122.246 121.223 0.014 0.000 2.456 118 L HA 0.166 4.506 4.340 -0.000 0.000 0.246 118 L C 0.782 177.726 176.870 0.123 0.000 1.238 118 L CA -0.272 54.610 54.840 0.070 0.000 0.826 118 L CB 0.018 42.124 42.059 0.079 0.000 1.150 118 L HN 0.514 nan 8.230 nan 0.000 0.514 119 H N -0.411 118.672 119.070 0.022 0.000 2.567 119 H HA 0.373 4.929 4.556 -0.000 0.000 0.345 119 H C -2.457 172.885 175.328 0.024 0.000 1.169 119 H CA -1.858 54.202 56.048 0.019 0.000 1.227 119 H CB 1.965 31.730 29.762 0.005 0.000 1.607 119 H HN 0.235 nan 8.280 nan 0.000 0.534 120 P HA 0.007 nan 4.420 nan 0.000 0.267 120 P C -2.614 174.768 177.300 0.137 0.000 1.201 120 P CA -0.813 62.261 63.100 -0.043 0.000 0.775 120 P CB 0.087 31.680 31.700 -0.177 0.000 0.854 121 P HA 0.036 nan 4.420 nan 0.000 0.270 121 P C -0.424 176.914 177.300 0.063 0.000 1.242 121 P CA 0.167 63.314 63.100 0.078 0.000 0.768 121 P CB 0.461 32.198 31.700 0.062 0.000 0.820 122 R N 2.709 123.258 120.500 0.080 0.000 2.484 122 R HA 0.290 4.630 4.340 -0.000 0.000 0.293 122 R C 1.362 177.679 176.300 0.028 0.000 1.023 122 R CA 0.390 56.522 56.100 0.052 0.000 1.037 122 R CB -0.723 29.591 30.300 0.024 0.000 0.951 122 R HN 0.819 nan 8.270 nan 0.000 0.418 123 G N 1.203 110.013 108.800 0.016 0.000 2.195 123 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.246 123 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.246 123 G C 0.558 175.458 174.900 -0.001 0.000 0.984 123 G CA 0.131 45.237 45.100 0.010 0.000 0.633 123 G HN 1.268 nan 8.290 nan 0.000 0.525 124 G N -0.386 108.400 108.800 -0.025 0.000 2.755 124 G HA2 0.236 4.196 3.960 -0.000 0.000 0.686 124 G HA3 0.236 4.196 3.960 -0.000 0.000 0.686 124 G C -0.014 174.876 174.900 -0.016 0.000 1.427 124 G CA 0.514 45.559 45.100 -0.092 0.000 0.873 124 G HN 2.069 nan 8.290 nan 0.000 0.580 125 H N -0.790 118.305 119.070 0.041 0.000 2.523 125 H HA 0.590 5.146 4.556 -0.000 0.000 0.317 125 H C 0.009 175.363 175.328 0.042 0.000 1.511 125 H CA -0.164 55.912 56.048 0.048 0.000 1.499 125 H CB 1.261 31.057 29.762 0.056 0.000 1.742 125 H HN 0.342 nan 8.280 nan 0.000 0.750 126 D N -0.408 120.149 120.400 0.262 0.000 2.319 126 D HA 0.198 4.838 4.640 -0.000 0.000 0.230 126 D C 0.651 177.023 176.300 0.120 0.000 1.094 126 D CA 0.987 55.072 54.000 0.142 0.000 0.856 126 D CB 0.061 40.897 40.800 0.059 0.000 0.915 126 D HN 0.818 nan 8.370 nan 0.000 0.517 127 G N 0.249 109.144 108.800 0.160 0.000 2.697 127 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.686 127 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.686 127 G C 0.178 174.986 174.900 -0.153 0.000 1.179 127 G CA -0.387 44.749 45.100 0.061 0.000 0.765 127 G HN 0.258 nan 8.290 nan 0.000 0.649 128 V N -1.989 117.851 119.914 -0.123 0.000 3.099 128 V HA 0.532 4.652 4.120 -0.000 0.000 0.356 128 V C 1.154 177.155 176.094 -0.155 0.000 1.364 128 V CA 0.692 62.897 62.300 -0.159 0.000 1.229 128 V CB 0.074 31.833 31.823 -0.107 0.000 1.227 128 V HN 0.677 nan 8.190 nan 0.000 0.493 129 K N -0.457 119.824 120.400 -0.199 0.000 2.402 129 K HA 0.363 4.683 4.320 -0.000 0.000 0.203 129 K C -0.203 176.020 176.600 -0.629 0.000 1.077 129 K CA -0.098 55.959 56.287 -0.383 0.000 1.051 129 K CB 0.562 32.809 32.500 -0.421 0.000 0.907 129 K HN 0.566 nan 8.250 nan 0.000 0.554 130 H N 0.128 119.157 119.070 -0.068 0.000 2.895 130 H HA 0.291 4.847 4.556 -0.000 0.000 0.373 130 H C -2.660 172.623 175.328 -0.076 0.000 1.174 130 H CA -2.047 53.962 56.048 -0.065 0.000 1.144 130 H CB 2.072 31.803 29.762 -0.051 0.000 1.793 130 H HN -0.118 nan 8.280 nan 0.000 0.551 131 P HA 0.064 nan 4.420 nan 0.000 0.282 131 P C 0.928 178.198 177.300 -0.051 0.000 1.287 131 P CA -0.424 62.669 63.100 -0.012 0.000 0.792 131 P CB 1.565 33.256 31.700 -0.014 0.000 1.163 132 V N 0.763 120.599 119.914 -0.129 0.000 2.295 132 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 132 V C 2.383 178.393 176.094 -0.141 0.000 1.049 132 V CA 2.070 64.242 62.300 -0.213 0.000 1.024 132 V CB -1.371 30.220 31.823 -0.388 0.000 0.648 132 V HN 0.585 nan 8.190 nan 0.000 0.447 133 K N -0.231 120.103 120.400 -0.109 0.000 2.520 133 K HA -0.150 4.170 4.320 -0.000 0.000 0.197 133 K C 1.438 177.995 176.600 -0.072 0.000 1.043 133 K CA 1.057 57.295 56.287 -0.082 0.000 0.944 133 K CB -0.095 32.369 32.500 -0.061 0.000 0.770 133 K HN 0.577 nan 8.250 nan 0.000 0.480 134 E N -0.986 119.172 120.200 -0.069 0.000 2.603 134 E HA 0.080 4.430 4.350 -0.000 0.000 0.211 134 E C 0.551 177.087 176.600 -0.107 0.000 0.995 134 E CA 0.100 56.446 56.400 -0.090 0.000 0.990 134 E CB 1.100 30.752 29.700 -0.080 0.000 1.036 134 E HN 0.408 nan 8.360 nan 0.000 0.475 135 G N 0.922 109.674 108.800 -0.080 0.000 2.195 135 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.246 135 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.246 135 G C 0.641 175.526 174.900 -0.026 0.000 0.984 135 G CA -0.176 44.886 45.100 -0.063 0.000 0.633 135 G HN 0.470 nan 8.290 nan 0.000 0.525 136 G N -0.934 107.867 108.800 0.001 0.000 2.508 136 G HA2 0.476 4.436 3.960 -0.000 0.000 0.278 136 G HA3 0.476 4.436 3.960 -0.000 0.000 0.278 136 G C 0.503 175.382 174.900 -0.035 0.000 1.389 136 G CA 0.769 45.886 45.100 0.028 0.000 1.050 136 G HN 0.499 nan 8.290 nan 0.000 0.522 137 Q N -1.647 118.127 119.800 -0.043 0.000 2.171 137 Q HA 0.329 4.669 4.340 -0.000 0.000 0.218 137 Q C 0.309 176.384 176.000 0.125 0.000 0.822 137 Q CA -0.095 55.717 55.803 0.014 0.000 0.987 137 Q CB 0.068 28.760 28.738 -0.077 0.000 1.144 137 Q HN 0.417 nan 8.270 nan 0.000 0.494 138 L N -0.242 121.002 121.223 0.035 0.000 2.379 138 L HA 0.736 5.076 4.340 -0.000 0.000 0.269 138 L C 0.873 177.795 176.870 0.086 0.000 1.084 138 L CA -0.074 54.796 54.840 0.050 0.000 0.802 138 L CB 1.000 43.036 42.059 -0.039 0.000 1.175 138 L HN 0.300 nan 8.230 nan 0.000 0.448 139 G N 1.360 110.231 108.800 0.119 0.000 2.660 139 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.215 139 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.215 139 G C -0.627 174.095 174.900 -0.297 0.000 1.345 139 G CA -0.426 44.725 45.100 0.085 0.000 0.877 139 G HN 0.755 nan 8.290 nan 0.000 0.549 140 K N 0.415 120.396 120.400 -0.700 0.000 2.382 140 K HA 0.402 4.722 4.320 -0.000 0.000 0.275 140 K C 0.252 176.620 176.600 -0.387 0.000 1.009 140 K CA 0.067 55.620 56.287 -1.224 0.000 0.970 140 K CB 0.038 32.121 32.500 -0.696 0.000 0.934 140 K HN 0.616 nan 8.250 nan 0.000 0.479 141 H N 1.417 120.141 119.070 -0.577 0.000 2.771 141 H HA 0.141 4.697 4.556 -0.000 0.000 0.367 141 H C -0.748 174.471 175.328 -0.181 0.000 1.172 141 H CA -1.190 54.687 56.048 -0.285 0.000 1.186 141 H CB 1.691 31.326 29.762 -0.211 0.000 1.790 141 H HN 0.657 nan 8.280 nan 0.000 0.556 142 D N 0.179 120.579 120.400 -0.001 0.000 2.357 142 D HA -0.002 4.638 4.640 -0.000 0.000 0.242 142 D C 0.875 177.196 176.300 0.034 0.000 1.153 142 D CA 0.236 54.236 54.000 -0.001 0.000 0.918 142 D CB 1.417 42.207 40.800 -0.016 0.000 1.181 142 D HN 0.485 nan 8.370 nan 0.000 0.435 143 T N 0.809 115.384 114.554 0.034 0.000 2.833 143 T HA -0.175 4.175 4.350 -0.000 0.000 0.269 143 T C 1.595 176.317 174.700 0.036 0.000 1.054 143 T CA 1.246 63.371 62.100 0.042 0.000 1.135 143 T CB 0.022 68.914 68.868 0.039 0.000 0.869 143 T HN 0.509 nan 8.240 nan 0.000 0.466 144 E N 0.388 120.604 120.200 0.027 0.000 2.158 144 E HA -0.028 4.322 4.350 -0.000 0.000 0.191 144 E C 2.372 178.993 176.600 0.035 0.000 0.982 144 E CA 0.913 57.328 56.400 0.025 0.000 0.823 144 E CB -0.359 29.349 29.700 0.014 0.000 0.766 144 E HN 0.480 nan 8.360 nan 0.000 0.468 145 G N 1.667 110.493 108.800 0.043 0.000 2.414 145 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.215 145 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.215 145 G C 1.579 176.574 174.900 0.160 0.000 1.188 145 G CA 0.512 45.661 45.100 0.082 0.000 0.783 145 G HN 0.217 nan 8.290 nan 0.000 0.537 146 I N 1.631 122.273 120.570 0.120 0.000 2.179 146 I HA -0.115 4.055 4.170 -0.000 0.000 0.242 146 I C 2.287 178.424 176.117 0.033 0.000 1.088 146 I CA 1.426 62.747 61.300 0.036 0.000 1.357 146 I CB -0.790 37.211 38.000 0.001 0.000 1.051 146 I HN 0.106 nan 8.210 nan 0.000 0.409 147 D N 0.966 121.389 120.400 0.039 0.000 2.116 147 D HA -0.204 4.436 4.640 -0.000 0.000 0.193 147 D C 1.842 178.162 176.300 0.034 0.000 0.998 147 D CA 1.317 55.335 54.000 0.031 0.000 0.836 147 D CB -0.249 40.568 40.800 0.028 0.000 0.951 147 D HN 0.340 nan 8.370 nan 0.000 0.449 148 D N -0.103 120.324 120.400 0.045 0.000 2.092 148 D HA -0.146 4.494 4.640 -0.000 0.000 0.193 148 D C 2.192 178.523 176.300 0.053 0.000 0.994 148 D CA 0.511 54.538 54.000 0.046 0.000 0.828 148 D CB -0.440 40.391 40.800 0.052 0.000 0.963 148 D HN 0.129 nan 8.370 nan 0.000 0.450 149 L N 1.119 122.383 121.223 0.067 0.000 1.955 149 L HA -0.165 4.175 4.340 -0.000 0.000 0.213 149 L C 2.475 179.373 176.870 0.047 0.000 1.072 149 L CA 1.487 56.367 54.840 0.067 0.000 0.755 149 L CB -0.852 41.236 42.059 0.049 0.000 0.888 149 L HN 0.018 nan 8.230 nan 0.000 0.432 150 L N -0.758 120.481 121.223 0.028 0.000 2.043 150 L HA -0.285 4.055 4.340 -0.000 0.000 0.212 150 L C 2.517 179.401 176.870 0.024 0.000 1.075 150 L CA 1.792 56.646 54.840 0.024 0.000 0.752 150 L CB -0.651 41.416 42.059 0.014 0.000 0.891 150 L HN 0.411 nan 8.230 nan 0.000 0.432 151 E N -0.281 119.933 120.200 0.023 0.000 2.152 151 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 151 E C 2.218 178.827 176.600 0.014 0.000 0.983 151 E CA 0.933 57.342 56.400 0.015 0.000 0.818 151 E CB -0.084 29.625 29.700 0.014 0.000 0.758 151 E HN 0.487 nan 8.360 nan 0.000 0.467 152 A N 0.263 123.100 122.820 0.029 0.000 2.119 152 A HA -0.036 4.284 4.320 -0.000 0.000 0.217 152 A C 1.755 179.368 177.584 0.048 0.000 1.153 152 A CA 0.797 52.855 52.037 0.034 0.000 0.692 152 A CB -0.055 18.974 19.000 0.049 0.000 0.799 152 A HN 0.147 nan 8.150 nan 0.000 0.458 153 M N 0.090 119.724 119.600 0.057 0.000 2.560 153 M HA 0.137 4.617 4.480 -0.000 0.000 0.297 153 M C 0.945 177.280 176.300 0.058 0.000 1.201 153 M CA -0.265 55.091 55.300 0.092 0.000 0.973 153 M CB 0.114 32.773 32.600 0.098 0.000 1.401 153 M HN 0.398 nan 8.290 nan 0.000 0.497 154 R N 0.000 120.505 120.500 0.008 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 56.090 56.100 -0.017 0.000 0.921 154 R CB 0.000 30.285 30.300 -0.026 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535