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 3ccm_1_W 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 0.000 176.251 176.300 -0.082 0.000 1.140 1 M CA 0.000 55.195 55.300 -0.175 0.000 0.988 1 M CB 0.000 32.524 32.600 -0.126 0.000 1.302 2 H N 1.882 120.942 119.070 -0.017 0.000 2.499 2 H HA 0.810 5.366 4.556 -0.000 0.000 0.340 2 H C -0.066 175.270 175.328 0.013 0.000 1.148 2 H CA -0.685 55.391 56.048 0.046 0.000 1.215 2 H CB 1.948 31.804 29.762 0.156 0.000 1.529 2 H HN 0.743 nan 8.280 nan 0.000 0.510 3 A N 3.840 126.763 122.820 0.171 0.000 2.260 3 A HA 0.396 4.716 4.320 -0.000 0.000 0.314 3 A C -0.666 176.973 177.584 0.091 0.000 1.257 3 A CA -0.541 51.540 52.037 0.074 0.000 0.871 3 A CB 0.186 19.204 19.000 0.029 0.000 1.166 3 A HN 0.576 nan 8.150 nan 0.000 0.522 4 L N 3.307 124.568 121.223 0.063 0.000 2.307 4 L HA 0.606 4.946 4.340 -0.000 0.000 0.284 4 L C -1.015 175.887 176.870 0.052 0.000 1.023 4 L CA -0.706 54.177 54.840 0.071 0.000 0.810 4 L CB 1.900 43.976 42.059 0.029 0.000 1.231 4 L HN 0.460 nan 8.230 nan 0.000 0.423 5 V N 3.396 123.345 119.914 0.059 0.000 2.569 5 V HA 0.238 4.358 4.120 -0.000 0.000 0.301 5 V C -0.256 175.884 176.094 0.078 0.000 1.044 5 V CA -0.692 61.644 62.300 0.060 0.000 0.874 5 V CB 1.695 33.537 31.823 0.033 0.000 1.002 5 V HN 0.741 nan 8.190 nan 0.000 0.424 6 Q N 3.347 123.202 119.800 0.093 0.000 2.296 6 Q HA 0.429 4.769 4.340 -0.000 0.000 0.262 6 Q C -0.083 175.979 176.000 0.104 0.000 0.981 6 Q CA 0.001 55.862 55.803 0.097 0.000 0.905 6 Q CB 0.935 29.719 28.738 0.077 0.000 1.186 6 Q HN 0.812 nan 8.270 nan 0.000 0.399 7 L N 3.080 124.368 121.223 0.109 0.000 2.878 7 L HA 0.348 4.688 4.340 -0.000 0.000 0.253 7 L C 0.208 177.156 176.870 0.131 0.000 1.135 7 L CA -0.002 54.905 54.840 0.111 0.000 0.943 7 L CB 0.494 42.570 42.059 0.028 0.000 1.307 7 L HN 0.501 nan 8.230 nan 0.000 0.545 8 R N 0.414 121.008 120.500 0.157 0.000 2.480 8 R HA 0.486 4.826 4.340 -0.000 0.000 0.306 8 R C 0.164 176.562 176.300 0.163 0.000 0.958 8 R CA -0.506 55.712 56.100 0.196 0.000 0.861 8 R CB 1.933 32.420 30.300 0.310 0.000 1.171 8 R HN -0.010 nan 8.270 nan 0.000 0.445 9 G N 0.876 109.738 108.800 0.103 0.000 2.716 9 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.251 9 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.251 9 G C 0.764 175.652 174.900 -0.019 0.000 1.224 9 G CA -0.281 44.839 45.100 0.034 0.000 0.891 9 G HN 0.853 nan 8.290 nan 0.000 0.561 10 E N -1.296 118.865 120.200 -0.066 0.000 2.208 10 E HA -0.055 4.295 4.350 -0.000 0.000 0.193 10 E C 0.689 177.228 176.600 -0.101 0.000 0.988 10 E CA 0.124 56.454 56.400 -0.116 0.000 0.828 10 E CB -0.160 29.473 29.700 -0.110 0.000 0.763 10 E HN 0.127 nan 8.360 nan 0.000 0.478 11 V N 3.272 123.153 119.914 -0.056 0.000 2.493 11 V HA -0.086 4.034 4.120 -0.000 0.000 0.292 11 V C 0.159 176.227 176.094 -0.043 0.000 1.016 11 V CA 0.469 62.742 62.300 -0.045 0.000 1.097 11 V CB -0.192 31.618 31.823 -0.022 0.000 0.947 11 V HN 0.462 nan 8.190 nan 0.000 0.479 12 N N 1.243 119.904 118.700 -0.065 0.000 2.936 12 N HA -0.198 4.542 4.740 -0.000 0.000 0.236 12 N C -0.018 175.418 175.510 -0.124 0.000 0.930 12 N CA 1.338 54.342 53.050 -0.077 0.000 0.966 12 N CB -0.850 37.616 38.487 -0.034 0.000 1.090 12 N HN 0.802 nan 8.380 nan 0.000 0.592 13 M N 1.990 121.483 119.600 -0.177 0.000 2.185 13 M HA 0.081 4.561 4.480 -0.000 0.000 0.357 13 M C 0.302 176.451 176.300 -0.252 0.000 1.260 13 M CA -0.187 54.907 55.300 -0.343 0.000 1.124 13 M CB 0.478 32.739 32.600 -0.566 0.000 1.600 13 M HN 0.039 nan 8.290 nan 0.000 0.467 14 H N 3.800 122.765 119.070 -0.174 0.000 3.064 14 H HA -0.044 4.512 4.556 -0.000 0.000 0.329 14 H C 0.954 176.204 175.328 -0.129 0.000 1.020 14 H CA 0.802 56.790 56.048 -0.101 0.000 1.402 14 H CB 0.673 30.407 29.762 -0.046 0.000 1.379 14 H HN 0.794 nan 8.280 nan 0.000 0.594 15 T N 2.095 116.681 114.554 0.054 0.000 2.720 15 T HA -0.184 4.165 4.350 -0.000 0.000 0.268 15 T C 1.506 176.193 174.700 -0.022 0.000 1.037 15 T CA 1.614 63.709 62.100 -0.008 0.000 1.144 15 T CB -0.094 68.773 68.868 -0.001 0.000 0.864 15 T HN 0.708 nan 8.240 nan 0.000 0.444 16 D N 1.159 121.555 120.400 -0.006 0.000 2.219 16 D HA -0.053 4.587 4.640 -0.000 0.000 0.205 16 D C 1.928 178.203 176.300 -0.041 0.000 0.970 16 D CA 0.674 54.656 54.000 -0.029 0.000 0.851 16 D CB -0.632 40.145 40.800 -0.038 0.000 0.943 16 D HN 0.407 nan 8.370 nan 0.000 0.488 17 I N 0.044 120.589 120.570 -0.042 0.000 2.406 17 I HA -0.183 3.987 4.170 -0.000 0.000 0.249 17 I C 2.766 178.810 176.117 -0.122 0.000 1.122 17 I CA 0.750 62.008 61.300 -0.070 0.000 1.431 17 I CB -0.280 37.667 38.000 -0.089 0.000 1.087 17 I HN 0.034 nan 8.210 nan 0.000 0.424 18 Q N 0.898 120.611 119.800 -0.146 0.000 2.119 18 Q HA -0.224 4.116 4.340 -0.000 0.000 0.201 18 Q C 1.537 177.469 176.000 -0.112 0.000 0.972 18 Q CA 1.633 57.344 55.803 -0.154 0.000 0.847 18 Q CB 0.159 28.806 28.738 -0.150 0.000 0.903 18 Q HN 0.398 nan 8.270 nan 0.000 0.433 19 D N -0.467 119.884 120.400 -0.081 0.000 2.178 19 D HA -0.099 4.541 4.640 -0.000 0.000 0.202 19 D C 1.696 177.958 176.300 -0.062 0.000 0.974 19 D CA 1.440 55.403 54.000 -0.062 0.000 0.841 19 D CB -0.219 40.556 40.800 -0.042 0.000 0.953 19 D HN 0.238 nan 8.370 nan 0.000 0.478 20 T N 0.875 115.393 114.554 -0.060 0.000 2.737 20 T HA -0.053 4.297 4.350 -0.000 0.000 0.265 20 T C 2.194 176.859 174.700 -0.058 0.000 1.038 20 T CA 0.494 62.566 62.100 -0.046 0.000 1.144 20 T CB -0.262 68.585 68.868 -0.035 0.000 0.866 20 T HN 0.123 nan 8.240 nan 0.000 0.434 21 L N 0.690 121.862 121.223 -0.084 0.000 2.042 21 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 21 L C 2.713 179.476 176.870 -0.179 0.000 1.076 21 L CA 1.529 56.305 54.840 -0.107 0.000 0.749 21 L CB -0.541 41.447 42.059 -0.119 0.000 0.893 21 L HN 0.359 nan 8.230 nan 0.000 0.432 22 E N -0.451 119.619 120.200 -0.217 0.000 2.150 22 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 22 E C 2.247 178.745 176.600 -0.170 0.000 0.985 22 E CA 1.074 57.268 56.400 -0.342 0.000 0.814 22 E CB -0.086 29.498 29.700 -0.193 0.000 0.752 22 E HN 0.490 nan 8.360 nan 0.000 0.466 23 M N 0.198 119.754 119.600 -0.074 0.000 2.374 23 M HA -0.082 4.398 4.480 -0.000 0.000 0.264 23 M C 1.441 177.753 176.300 0.021 0.000 1.067 23 M CA 0.986 56.280 55.300 -0.010 0.000 1.103 23 M CB 0.165 32.761 32.600 -0.006 0.000 1.402 23 M HN 0.084 nan 8.290 nan 0.000 0.444 24 L N 0.415 121.633 121.223 -0.007 0.000 2.653 24 L HA 0.099 4.439 4.340 -0.000 0.000 0.232 24 L C 0.150 177.018 176.870 -0.005 0.000 1.169 24 L CA -0.214 54.640 54.840 0.024 0.000 0.951 24 L CB -0.481 41.584 42.059 0.012 0.000 1.181 24 L HN 0.406 nan 8.230 nan 0.000 0.460 25 N N 0.834 119.517 118.700 -0.027 0.000 2.741 25 N HA -0.220 4.520 4.740 -0.000 0.000 0.251 25 N C -0.026 175.483 175.510 -0.001 0.000 1.112 25 N CA 0.986 54.057 53.050 0.036 0.000 0.750 25 N CB -1.213 37.338 38.487 0.108 0.000 1.119 25 N HN 0.480 nan 8.380 nan 0.000 0.561 26 I N -0.357 120.097 120.570 -0.194 0.000 2.355 26 I HA 0.266 4.436 4.170 -0.000 0.000 0.288 26 I C 0.328 176.248 176.117 -0.328 0.000 0.999 26 I CA -0.488 60.765 61.300 -0.077 0.000 1.163 26 I CB 0.769 38.770 38.000 0.002 0.000 1.316 26 I HN -0.017 nan 8.210 nan 0.000 0.454 27 H N 5.450 124.544 119.070 0.041 0.000 2.986 27 H HA 0.418 4.974 4.556 -0.000 0.000 0.267 27 H C -0.533 174.497 175.328 -0.496 0.000 1.072 27 H CA -0.177 55.760 56.048 -0.185 0.000 1.202 27 H CB 0.340 29.994 29.762 -0.179 0.000 1.535 27 H HN 0.553 nan 8.280 nan 0.000 0.522 28 H N -0.774 118.148 119.070 -0.246 0.000 2.946 28 H HA 0.294 4.850 4.556 -0.000 0.000 0.365 28 H C -0.449 174.729 175.328 -0.250 0.000 1.197 28 H CA -1.086 54.729 56.048 -0.388 0.000 1.131 28 H CB 2.021 31.290 29.762 -0.821 0.000 1.849 28 H HN -0.147 nan 8.280 nan 0.000 0.555 29 V N 2.185 122.097 119.914 -0.004 0.000 2.740 29 V HA -0.112 4.008 4.120 -0.000 0.000 0.303 29 V C 0.652 176.804 176.094 0.098 0.000 1.054 29 V CA 0.310 62.639 62.300 0.049 0.000 1.106 29 V CB 0.287 32.142 31.823 0.053 0.000 0.957 29 V HN 0.902 nan 8.190 nan 0.000 0.486 30 N N 0.680 119.462 118.700 0.138 0.000 2.965 30 N HA -0.185 4.555 4.740 -0.000 0.000 0.232 30 N C 0.161 175.826 175.510 0.259 0.000 0.913 30 N CA 1.166 54.319 53.050 0.171 0.000 0.981 30 N CB -1.464 37.106 38.487 0.139 0.000 1.077 30 N HN 0.902 nan 8.380 nan 0.000 0.589 31 H N -0.389 118.725 119.070 0.074 0.000 2.610 31 H HA 0.424 4.980 4.556 -0.000 0.000 0.336 31 H C 0.140 175.496 175.328 0.047 0.000 1.087 31 H CA -0.078 56.011 56.048 0.069 0.000 1.405 31 H CB 1.456 31.289 29.762 0.118 0.000 1.460 31 H HN 0.282 nan 8.280 nan 0.000 0.538 32 C N 3.278 122.630 119.300 0.085 0.000 2.614 32 C HA 0.604 5.064 4.460 -0.000 0.000 0.320 32 C C 0.054 175.055 174.990 0.018 0.000 1.200 32 C CA -0.090 58.954 59.018 0.044 0.000 1.700 32 C CB 1.602 29.352 27.740 0.016 0.000 2.275 32 C HN 0.851 nan 8.230 nan 0.000 0.492 33 T N 3.721 118.282 114.554 0.010 0.000 2.883 33 T HA 0.587 4.937 4.350 -0.000 0.000 0.301 33 T C -1.570 173.112 174.700 -0.031 0.000 1.158 33 T CA -0.437 61.656 62.100 -0.012 0.000 1.007 33 T CB 1.011 69.874 68.868 -0.009 0.000 1.186 33 T HN 0.682 nan 8.240 nan 0.000 0.499 34 L N 3.262 124.451 121.223 -0.057 0.000 2.265 34 L HA 0.735 5.075 4.340 -0.000 0.000 0.289 34 L C -0.283 176.493 176.870 -0.156 0.000 1.033 34 L CA -1.042 53.752 54.840 -0.076 0.000 0.814 34 L CB 1.555 43.573 42.059 -0.069 0.000 1.203 34 L HN 0.305 nan 8.230 nan 0.000 0.423 35 V N 6.203 126.006 119.914 -0.186 0.000 2.448 35 V HA 0.525 4.645 4.120 -0.000 0.000 0.295 35 V C -2.219 173.656 176.094 -0.364 0.000 1.025 35 V CA -2.138 59.921 62.300 -0.403 0.000 0.859 35 V CB 2.466 34.044 31.823 -0.408 0.000 0.988 35 V HN 0.496 nan 8.190 nan 0.000 0.431 36 P HA 0.180 nan 4.420 nan 0.000 0.269 36 P C -0.787 176.420 177.300 -0.154 0.000 1.215 36 P CA -0.005 62.963 63.100 -0.219 0.000 0.780 36 P CB 0.391 32.032 31.700 -0.098 0.000 0.898 37 E N 1.182 121.303 120.200 -0.131 0.000 1.964 37 E HA 0.160 4.510 4.350 -0.000 0.000 0.264 37 E C -0.300 176.297 176.600 -0.004 0.000 1.120 37 E CA -0.010 56.324 56.400 -0.110 0.000 1.061 37 E CB -0.120 29.447 29.700 -0.222 0.000 1.190 37 E HN 0.398 nan 8.360 nan 0.000 0.459 38 T N 0.467 115.074 114.554 0.089 0.000 2.940 38 T HA 0.102 4.452 4.350 -0.000 0.000 0.288 38 T C 0.727 175.467 174.700 0.068 0.000 1.045 38 T CA -0.837 61.315 62.100 0.086 0.000 1.018 38 T CB 1.478 70.424 68.868 0.130 0.000 1.151 38 T HN 0.155 nan 8.240 nan 0.000 0.529 39 D N 1.038 121.455 120.400 0.028 0.000 2.097 39 D HA -0.078 4.562 4.640 -0.000 0.000 0.195 39 D C 2.236 178.532 176.300 -0.007 0.000 0.989 39 D CA 1.429 55.435 54.000 0.011 0.000 0.827 39 D CB -0.472 40.326 40.800 -0.003 0.000 0.966 39 D HN 0.569 nan 8.370 nan 0.000 0.456 40 A N 0.126 122.914 122.820 -0.054 0.000 1.883 40 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 40 A C 2.163 179.673 177.584 -0.124 0.000 1.186 40 A CA 1.269 53.227 52.037 -0.132 0.000 0.624 40 A CB -1.188 17.668 19.000 -0.240 0.000 0.822 40 A HN 0.323 nan 8.150 nan 0.000 0.444 41 Y N -1.059 119.222 120.300 -0.031 0.000 2.314 41 Y HA -0.114 4.436 4.550 -0.000 0.000 0.293 41 Y C 2.665 178.535 175.900 -0.051 0.000 1.129 41 Y CA 1.326 59.401 58.100 -0.041 0.000 1.201 41 Y CB -0.068 38.368 38.460 -0.040 0.000 0.999 41 Y HN 0.278 nan 8.280 nan 0.000 0.541 42 R N 0.250 120.820 120.500 0.117 0.000 2.081 42 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 42 R C 2.460 178.769 176.300 0.016 0.000 1.131 42 R CA 1.425 57.558 56.100 0.056 0.000 0.960 42 R CB -0.698 29.636 30.300 0.056 0.000 0.856 42 R HN 0.400 nan 8.270 nan 0.000 0.436 43 G N 0.542 109.348 108.800 0.010 0.000 2.422 43 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.218 43 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.218 43 G C 1.429 176.321 174.900 -0.014 0.000 1.146 43 G CA 0.835 45.932 45.100 -0.006 0.000 0.769 43 G HN 0.239 nan 8.290 nan 0.000 0.547 44 M N 0.581 120.178 119.600 -0.004 0.000 2.086 44 M HA -0.081 4.399 4.480 -0.000 0.000 0.261 44 M C 2.848 179.122 176.300 -0.042 0.000 1.067 44 M CA 1.716 57.014 55.300 -0.004 0.000 1.116 44 M CB -0.462 32.166 32.600 0.045 0.000 1.348 44 M HN 0.242 nan 8.290 nan 0.000 0.407 45 V N -1.968 117.889 119.914 -0.094 0.000 2.515 45 V HA -0.062 4.058 4.120 -0.000 0.000 0.250 45 V C 2.299 178.242 176.094 -0.253 0.000 1.058 45 V CA 1.617 63.756 62.300 -0.268 0.000 1.064 45 V CB -1.604 29.905 31.823 -0.522 0.000 0.675 45 V HN 0.371 nan 8.190 nan 0.000 0.461 46 A N 0.425 123.169 122.820 -0.128 0.000 1.969 46 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 46 A C 2.392 179.976 177.584 -0.000 0.000 1.169 46 A CA 1.888 53.901 52.037 -0.040 0.000 0.635 46 A CB -0.545 18.455 19.000 0.000 0.000 0.810 46 A HN 0.615 nan 8.150 nan 0.000 0.445 47 K N -0.369 120.028 120.400 -0.005 0.000 2.155 47 K HA -0.011 4.309 4.320 -0.000 0.000 0.203 47 K C 0.985 177.627 176.600 0.071 0.000 1.052 47 K CA 1.366 57.667 56.287 0.023 0.000 0.948 47 K CB -0.011 32.491 32.500 0.003 0.000 0.728 47 K HN 0.254 nan 8.250 nan 0.000 0.448 48 V N 1.850 121.796 119.914 0.053 0.000 3.647 48 V HA -0.072 4.048 4.120 -0.000 0.000 0.279 48 V C 1.677 177.867 176.094 0.159 0.000 1.314 48 V CA 0.299 62.675 62.300 0.128 0.000 1.125 48 V CB -0.325 31.530 31.823 0.053 0.000 0.907 48 V HN 0.447 nan 8.190 nan 0.000 0.434 49 N N 1.822 120.579 118.700 0.095 0.000 2.144 49 N HA -0.266 4.473 4.740 -0.000 0.000 0.195 49 N C 1.059 176.637 175.510 0.112 0.000 1.006 49 N CA 2.093 55.224 53.050 0.135 0.000 0.880 49 N CB 0.075 38.637 38.487 0.124 0.000 1.018 49 N HN 0.559 nan 8.380 nan 0.000 0.443 50 D N -1.413 119.003 120.400 0.026 0.000 2.339 50 D HA 0.001 4.641 4.640 -0.000 0.000 0.217 50 D C 0.217 176.223 176.300 -0.491 0.000 1.050 50 D CA 0.274 54.134 54.000 -0.233 0.000 0.856 50 D CB -0.005 40.575 40.800 -0.367 0.000 0.922 50 D HN 0.362 nan 8.370 nan 0.000 0.518 51 F N 0.299 120.271 119.950 0.036 0.000 2.724 51 F HA 0.223 4.750 4.527 -0.000 0.000 0.310 51 F C 0.383 176.202 175.800 0.031 0.000 1.107 51 F CA -0.314 57.699 58.000 0.023 0.000 1.218 51 F CB 1.084 40.092 39.000 0.014 0.000 1.042 51 F HN -0.286 nan 8.300 nan 0.000 0.540 52 V N -0.284 119.735 119.914 0.176 0.000 3.156 52 V HA 0.897 5.017 4.120 -0.000 0.000 0.310 52 V C -1.326 174.863 176.094 0.158 0.000 1.234 52 V CA -1.003 61.392 62.300 0.157 0.000 1.065 52 V CB 2.261 34.181 31.823 0.161 0.000 1.088 52 V HN -0.078 nan 8.190 nan 0.000 0.451 53 A N 2.053 124.954 122.820 0.135 0.000 2.375 53 A HA 0.908 5.228 4.320 -0.000 0.000 0.295 53 A C -1.220 176.401 177.584 0.060 0.000 1.066 53 A CA -0.351 51.705 52.037 0.032 0.000 0.722 53 A CB 1.038 19.944 19.000 -0.156 0.000 1.206 53 A HN 1.422 nan 8.150 nan 0.000 0.435 54 F N 0.552 120.417 119.950 -0.142 0.000 2.643 54 F HA 0.965 5.492 4.527 -0.000 0.000 0.314 54 F C 0.072 175.749 175.800 -0.205 0.000 1.096 54 F CA -0.307 57.595 58.000 -0.163 0.000 0.953 54 F CB 1.475 40.403 39.000 -0.119 0.000 1.345 54 F HN 1.304 nan 8.300 nan 0.000 0.468 55 G N 0.625 109.301 108.800 -0.206 0.000 2.325 55 G HA2 0.311 4.271 3.960 -0.000 0.000 0.297 55 G HA3 0.311 4.271 3.960 -0.000 0.000 0.297 55 G C -2.410 172.506 174.900 0.026 0.000 1.448 55 G CA -1.049 43.874 45.100 -0.294 0.000 0.838 55 G HN 1.028 nan 8.290 nan 0.000 0.579 56 E N 1.176 121.469 120.200 0.154 0.000 2.259 56 E HA 0.484 4.834 4.350 -0.000 0.000 0.281 56 E C -2.039 174.603 176.600 0.071 0.000 1.037 56 E CA -1.711 54.804 56.400 0.191 0.000 0.854 56 E CB 1.488 31.302 29.700 0.191 0.000 1.051 56 E HN 0.247 nan 8.360 nan 0.000 0.409 57 P HA 0.079 nan 4.420 nan 0.000 0.281 57 P C -0.829 176.484 177.300 0.021 0.000 1.264 57 P CA -0.603 62.510 63.100 0.021 0.000 0.824 57 P CB 1.384 33.090 31.700 0.010 0.000 1.092 58 S N 0.101 115.812 115.700 0.018 0.000 2.617 58 S HA 0.069 4.539 4.470 -0.000 0.000 0.269 58 S C 1.461 176.075 174.600 0.023 0.000 1.292 58 S CA -0.147 58.067 58.200 0.023 0.000 1.010 58 S CB 0.917 64.130 63.200 0.022 0.000 0.944 58 S HN 0.507 nan 8.310 nan 0.000 0.536 59 Q N 0.925 120.747 119.800 0.037 0.000 2.077 59 Q HA -0.241 4.099 4.340 -0.000 0.000 0.206 59 Q C 2.001 178.021 176.000 0.033 0.000 0.989 59 Q CA 2.433 58.265 55.803 0.047 0.000 0.853 59 Q CB -0.435 28.353 28.738 0.084 0.000 0.907 59 Q HN 0.937 nan 8.270 nan 0.000 0.418 60 E N -1.313 118.904 120.200 0.028 0.000 2.085 60 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 60 E C 1.687 178.294 176.600 0.012 0.000 0.994 60 E CA 1.734 58.146 56.400 0.020 0.000 0.801 60 E CB -0.077 29.633 29.700 0.017 0.000 0.743 60 E HN 0.468 nan 8.360 nan 0.000 0.453 61 T N 1.326 115.886 114.554 0.010 0.000 2.777 61 T HA -0.140 4.210 4.350 -0.000 0.000 0.266 61 T C 1.720 176.420 174.700 -0.001 0.000 1.040 61 T CA 0.982 63.084 62.100 0.003 0.000 1.141 61 T CB -0.243 68.627 68.868 0.003 0.000 0.868 61 T HN 0.116 nan 8.240 nan 0.000 0.444 62 L N 1.419 122.642 121.223 -0.000 0.000 2.191 62 L HA -0.021 4.319 4.340 -0.000 0.000 0.212 62 L C 2.146 179.010 176.870 -0.009 0.000 1.103 62 L CA 1.703 56.538 54.840 -0.008 0.000 0.769 62 L CB -0.573 41.479 42.059 -0.012 0.000 0.908 62 L HN 0.271 nan 8.230 nan 0.000 0.438 63 E N -1.416 118.784 120.200 -0.000 0.000 2.072 63 E HA -0.155 4.195 4.350 -0.000 0.000 0.190 63 E C 1.920 178.517 176.600 -0.004 0.000 0.982 63 E CA 1.543 57.944 56.400 0.002 0.000 0.803 63 E CB -0.098 29.610 29.700 0.013 0.000 0.755 63 E HN 0.513 nan 8.360 nan 0.000 0.453 64 T N 0.788 115.338 114.554 -0.005 0.000 2.708 64 T HA -0.133 4.217 4.350 -0.000 0.000 0.266 64 T C 2.082 176.771 174.700 -0.019 0.000 1.037 64 T CA 1.087 63.181 62.100 -0.011 0.000 1.146 64 T CB -0.218 68.644 68.868 -0.009 0.000 0.865 64 T HN -0.025 nan 8.240 nan 0.000 0.435 65 V N 1.314 121.216 119.914 -0.020 0.000 2.427 65 V HA -0.079 4.041 4.120 -0.000 0.000 0.248 65 V C 2.472 178.542 176.094 -0.039 0.000 1.051 65 V CA 1.324 63.608 62.300 -0.027 0.000 1.048 65 V CB -0.629 31.180 31.823 -0.023 0.000 0.666 65 V HN 0.417 nan 8.190 nan 0.000 0.456 66 L N -0.040 121.161 121.223 -0.037 0.000 2.017 66 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 66 L C 2.733 179.570 176.870 -0.056 0.000 1.073 66 L CA 1.631 56.441 54.840 -0.049 0.000 0.745 66 L CB -0.761 41.277 42.059 -0.035 0.000 0.894 66 L HN 0.360 nan 8.230 nan 0.000 0.432 67 A N -1.257 121.541 122.820 -0.037 0.000 1.933 67 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 67 A C 2.405 179.959 177.584 -0.049 0.000 1.175 67 A CA 2.464 54.481 52.037 -0.034 0.000 0.628 67 A CB -0.766 18.226 19.000 -0.015 0.000 0.814 67 A HN 0.375 nan 8.150 nan 0.000 0.444 68 T N -2.445 112.080 114.554 -0.047 0.000 3.035 68 T HA 0.048 4.397 4.350 -0.000 0.000 0.259 68 T C 1.686 176.349 174.700 -0.062 0.000 1.078 68 T CA 0.926 62.996 62.100 -0.050 0.000 1.132 68 T CB -0.101 68.742 68.868 -0.042 0.000 0.900 68 T HN 0.353 nan 8.240 nan 0.000 0.480 69 R N 0.147 120.604 120.500 -0.072 0.000 2.517 69 R HA 0.484 4.824 4.340 -0.000 0.000 0.265 69 R C 0.652 176.882 176.300 -0.118 0.000 0.921 69 R CA 0.031 56.079 56.100 -0.086 0.000 1.054 69 R CB -0.187 30.070 30.300 -0.072 0.000 1.340 69 R HN 0.306 nan 8.270 nan 0.000 0.551 70 A N 1.836 124.579 122.820 -0.128 0.000 2.483 70 A HA 0.250 4.570 4.320 -0.000 0.000 0.238 70 A C -0.161 177.284 177.584 -0.230 0.000 1.070 70 A CA 0.407 52.345 52.037 -0.164 0.000 0.770 70 A CB 0.370 19.273 19.000 -0.161 0.000 1.008 70 A HN 0.169 nan 8.150 nan 0.000 0.497 71 E N 1.410 121.463 120.200 -0.244 0.000 2.393 71 E HA 0.445 4.795 4.350 -0.000 0.000 0.273 71 E C -2.785 173.623 176.600 -0.320 0.000 0.918 71 E CA -1.961 54.269 56.400 -0.284 0.000 0.773 71 E CB 1.898 31.488 29.700 -0.184 0.000 1.275 71 E HN 0.418 nan 8.360 nan 0.000 0.451 72 P HA 0.021 nan 4.420 nan 0.000 0.274 72 P C 0.354 177.612 177.300 -0.070 0.000 1.256 72 P CA -0.444 62.523 63.100 -0.222 0.000 0.795 72 P CB 0.586 32.215 31.700 -0.119 0.000 1.038 73 L N -0.289 120.948 121.223 0.022 0.000 2.275 73 L HA 0.010 4.350 4.340 -0.000 0.000 0.215 73 L C 0.575 177.456 176.870 0.019 0.000 1.119 73 L CA 1.902 56.759 54.840 0.029 0.000 0.790 73 L CB -0.729 41.368 42.059 0.064 0.000 0.919 73 L HN 0.398 nan 8.230 nan 0.000 0.443 74 E N -2.355 117.858 120.200 0.023 0.000 2.392 74 E HA 0.506 4.856 4.350 -0.000 0.000 0.279 74 E C -0.297 176.311 176.600 0.013 0.000 0.964 74 E CA -0.207 56.203 56.400 0.017 0.000 0.777 74 E CB 1.756 31.474 29.700 0.031 0.000 1.249 74 E HN 0.030 nan 8.360 nan 0.000 0.449 75 G N 1.591 110.394 108.800 0.004 0.000 2.829 75 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.628 75 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.628 75 G C -0.443 174.444 174.900 -0.022 0.000 1.412 75 G CA -0.143 44.959 45.100 0.004 0.000 0.864 75 G HN 0.661 nan 8.290 nan 0.000 0.544 76 D N 0.497 120.887 120.400 -0.017 0.000 2.525 76 D HA 0.539 5.178 4.640 -0.000 0.000 0.229 76 D C 1.302 177.576 176.300 -0.043 0.000 1.202 76 D CA 0.785 54.762 54.000 -0.039 0.000 0.828 76 D CB 0.137 40.921 40.800 -0.026 0.000 1.008 76 D HN 0.905 nan 8.370 nan 0.000 0.493 77 A N 0.509 123.312 122.820 -0.028 0.000 2.511 77 A HA 0.046 4.366 4.320 -0.000 0.000 0.242 77 A C 0.457 177.956 177.584 -0.142 0.000 1.069 77 A CA 0.093 52.133 52.037 0.005 0.000 0.763 77 A CB 0.300 19.400 19.000 0.166 0.000 1.001 77 A HN 0.149 nan 8.150 nan 0.000 0.498 78 D N 1.199 121.559 120.400 -0.068 0.000 2.389 78 D HA 0.267 4.907 4.640 -0.000 0.000 0.247 78 D C -0.548 175.598 176.300 -0.256 0.000 1.128 78 D CA 0.365 54.291 54.000 -0.123 0.000 0.884 78 D CB 1.145 41.935 40.800 -0.016 0.000 1.194 78 D HN 0.170 nan 8.370 nan 0.000 0.441 79 V N 4.743 124.450 119.914 -0.345 0.000 2.288 79 V HA 0.155 4.275 4.120 -0.000 0.000 0.266 79 V C 0.013 176.061 176.094 -0.076 0.000 1.048 79 V CA -0.457 61.604 62.300 -0.399 0.000 0.842 79 V CB 0.933 32.418 31.823 -0.564 0.000 1.064 79 V HN 0.530 nan 8.190 nan 0.000 0.472 80 D N 1.671 122.134 120.400 0.104 0.000 2.714 80 D HA 0.314 4.954 4.640 -0.000 0.000 0.278 80 D C 0.593 177.005 176.300 0.185 0.000 1.102 80 D CA -0.797 53.271 54.000 0.114 0.000 1.108 80 D CB 0.719 41.577 40.800 0.096 0.000 1.444 80 D HN 0.075 nan 8.370 nan 0.000 0.568 81 D N -0.267 120.213 120.400 0.134 0.000 2.133 81 D HA -0.202 4.438 4.640 -0.000 0.000 0.195 81 D C 1.433 177.826 176.300 0.155 0.000 0.997 81 D CA 1.368 55.449 54.000 0.134 0.000 0.840 81 D CB 0.093 40.947 40.800 0.089 0.000 0.947 81 D HN 0.674 nan 8.370 nan 0.000 0.452 82 E N -0.545 119.745 120.200 0.149 0.000 2.077 82 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 82 E C 2.076 178.785 176.600 0.181 0.000 0.989 82 E CA 0.804 57.283 56.400 0.131 0.000 0.800 82 E CB -0.147 29.619 29.700 0.110 0.000 0.746 82 E HN 0.350 nan 8.360 nan 0.000 0.452 83 W N 0.426 121.790 121.300 0.107 0.000 2.379 83 W HA -0.211 4.449 4.660 -0.000 0.000 0.307 83 W C 2.023 178.677 176.519 0.225 0.000 1.200 83 W CA 1.605 59.065 57.345 0.191 0.000 1.297 83 W CB -0.287 29.231 29.460 0.096 0.000 1.140 83 W HN -0.092 nan 8.180 nan 0.000 0.507 84 V N 1.371 121.625 119.914 0.566 0.000 2.255 84 V HA -0.358 3.762 4.120 -0.000 0.000 0.247 84 V C 2.462 178.672 176.094 0.193 0.000 1.051 84 V CA 2.347 64.916 62.300 0.448 0.000 1.018 84 V CB -1.916 30.111 31.823 0.340 0.000 0.641 84 V HN 0.353 nan 8.190 nan 0.000 0.445 85 A N -0.399 122.496 122.820 0.125 0.000 1.940 85 A HA -0.258 4.061 4.320 -0.000 0.000 0.219 85 A C 2.182 179.724 177.584 -0.070 0.000 1.176 85 A CA 2.068 54.127 52.037 0.038 0.000 0.631 85 A CB -0.452 18.568 19.000 0.034 0.000 0.814 85 A HN 0.672 nan 8.150 nan 0.000 0.446 86 E N -1.398 118.707 120.200 -0.157 0.000 2.112 86 E HA -0.093 4.257 4.350 -0.000 0.000 0.190 86 E C 1.587 177.840 176.600 -0.579 0.000 0.979 86 E CA 1.101 57.275 56.400 -0.377 0.000 0.814 86 E CB -0.144 29.259 29.700 -0.495 0.000 0.762 86 E HN 0.786 nan 8.360 nan 0.000 0.460 87 H N -0.740 118.027 119.070 -0.506 0.000 2.740 87 H HA 0.224 4.780 4.556 -0.000 0.000 0.265 87 H C 0.282 175.458 175.328 -0.254 0.000 0.978 87 H CA 0.394 56.120 56.048 -0.537 0.000 1.198 87 H CB 0.906 29.962 29.762 -1.177 0.000 1.467 87 H HN -0.031 nan 8.280 nan 0.000 0.511 88 T N 0.859 115.405 114.554 -0.012 0.000 2.940 88 T HA 0.094 4.444 4.350 -0.000 0.000 0.288 88 T C 0.508 175.220 174.700 0.019 0.000 1.033 88 T CA -0.670 61.504 62.100 0.123 0.000 1.033 88 T CB 1.911 70.975 68.868 0.326 0.000 1.079 88 T HN 0.034 nan 8.240 nan 0.000 0.496 89 D N 0.550 120.907 120.400 -0.072 0.000 2.358 89 D HA 0.118 4.758 4.640 -0.000 0.000 0.241 89 D C -0.359 175.497 176.300 -0.741 0.000 1.094 89 D CA 0.781 54.548 54.000 -0.388 0.000 0.907 89 D CB -0.183 40.330 40.800 -0.477 0.000 0.893 89 D HN 0.435 nan 8.370 nan 0.000 0.528 90 Y N -0.545 119.787 120.300 0.052 0.000 2.659 90 Y HA 0.257 4.807 4.550 -0.000 0.000 0.333 90 Y C 1.252 177.180 175.900 0.047 0.000 1.064 90 Y CA -1.143 56.992 58.100 0.059 0.000 1.141 90 Y CB 1.131 39.642 38.460 0.085 0.000 1.316 90 Y HN -0.333 nan 8.280 nan 0.000 0.509 91 D N -0.250 120.265 120.400 0.191 0.000 2.240 91 D HA 0.030 4.670 4.640 -0.000 0.000 0.206 91 D C -0.266 176.106 176.300 0.121 0.000 0.963 91 D CA 1.242 55.308 54.000 0.110 0.000 0.863 91 D CB 0.177 41.022 40.800 0.075 0.000 0.973 91 D HN 0.664 nan 8.370 nan 0.000 0.501 92 D N -1.531 118.961 120.400 0.154 0.000 2.768 92 D HA 0.105 4.745 4.640 -0.000 0.000 0.327 92 D C 0.954 177.334 176.300 0.133 0.000 1.302 92 D CA -0.686 53.392 54.000 0.130 0.000 0.897 92 D CB 0.381 41.234 40.800 0.089 0.000 1.420 92 D HN -0.167 nan 8.370 nan 0.000 0.494 93 I N 0.224 120.856 120.570 0.104 0.000 2.264 93 I HA -0.273 3.897 4.170 -0.000 0.000 0.248 93 I C 2.091 178.237 176.117 0.048 0.000 1.111 93 I CA 1.439 62.783 61.300 0.074 0.000 1.382 93 I CB -0.316 37.716 38.000 0.054 0.000 1.060 93 I HN 0.288 nan 8.210 nan 0.000 0.418 94 S N 0.768 116.502 115.700 0.056 0.000 2.359 94 S HA -0.153 4.317 4.470 -0.000 0.000 0.224 94 S C 2.154 176.797 174.600 0.070 0.000 1.035 94 S CA 1.476 59.709 58.200 0.055 0.000 1.018 94 S CB -0.788 62.440 63.200 0.047 0.000 0.876 94 S HN 0.658 nan 8.310 nan 0.000 0.448 95 G N 1.676 110.528 108.800 0.087 0.000 2.421 95 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.216 95 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.216 95 G C 1.391 176.191 174.900 -0.167 0.000 1.171 95 G CA 0.942 46.112 45.100 0.118 0.000 0.775 95 G HN 0.400 nan 8.290 nan 0.000 0.543 96 L N 1.509 122.587 121.223 -0.241 0.000 1.994 96 L HA 0.098 4.438 4.340 -0.000 0.000 0.208 96 L C 3.124 179.828 176.870 -0.277 0.000 1.071 96 L CA 2.276 56.842 54.840 -0.456 0.000 0.745 96 L CB -0.946 41.036 42.059 -0.129 0.000 0.892 96 L HN 0.252 nan 8.230 nan 0.000 0.431 97 A N -0.936 121.822 122.820 -0.104 0.000 1.892 97 A HA -0.315 4.005 4.320 -0.000 0.000 0.218 97 A C 2.316 179.870 177.584 -0.050 0.000 1.188 97 A CA 2.167 54.172 52.037 -0.054 0.000 0.631 97 A CB -1.317 17.686 19.000 0.005 0.000 0.822 97 A HN 0.563 nan 8.150 nan 0.000 0.447 98 F N 0.867 120.748 119.950 -0.116 0.000 2.102 98 F HA -0.062 4.465 4.527 -0.000 0.000 0.298 98 F C 2.539 178.281 175.800 -0.097 0.000 1.105 98 F CA 1.294 59.246 58.000 -0.080 0.000 1.239 98 F CB -0.505 38.469 39.000 -0.042 0.000 0.991 98 F HN 0.244 nan 8.300 nan 0.000 0.474 99 A N 0.509 123.200 122.820 -0.214 0.000 1.933 99 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 99 A C 2.302 179.733 177.584 -0.255 0.000 1.175 99 A CA 1.761 53.649 52.037 -0.249 0.000 0.628 99 A CB -1.117 17.683 19.000 -0.333 0.000 0.814 99 A HN 0.509 nan 8.150 nan 0.000 0.444 100 L N -0.894 120.184 121.223 -0.242 0.000 2.005 100 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 100 L C 2.550 179.308 176.870 -0.186 0.000 1.072 100 L CA 1.131 55.867 54.840 -0.173 0.000 0.744 100 L CB -0.576 41.401 42.059 -0.136 0.000 0.895 100 L HN 0.346 nan 8.230 nan 0.000 0.433 101 L N -0.235 120.856 121.223 -0.221 0.000 2.131 101 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 101 L C 2.578 179.285 176.870 -0.273 0.000 1.092 101 L CA 1.492 56.204 54.840 -0.214 0.000 0.759 101 L CB -0.418 41.527 42.059 -0.190 0.000 0.903 101 L HN 0.403 nan 8.230 nan 0.000 0.435 102 S N -1.622 113.831 115.700 -0.412 0.000 2.593 102 S HA -0.002 4.468 4.470 -0.000 0.000 0.217 102 S C 0.552 175.031 174.600 -0.203 0.000 0.966 102 S CA -0.188 57.791 58.200 -0.369 0.000 0.914 102 S CB -0.074 62.766 63.200 -0.599 0.000 0.776 102 S HN 0.482 nan 8.310 nan 0.000 0.523 103 E N -0.006 120.092 120.200 -0.171 0.000 2.340 103 E HA -0.208 4.142 4.350 -0.000 0.000 0.240 103 E C 0.223 176.792 176.600 -0.053 0.000 1.154 103 E CA 0.649 56.990 56.400 -0.099 0.000 0.717 103 E CB -1.493 28.159 29.700 -0.080 0.000 1.250 103 E HN 0.538 nan 8.360 nan 0.000 0.386 104 E N -0.305 119.868 120.200 -0.045 0.000 2.364 104 E HA 0.124 4.474 4.350 -0.000 0.000 0.196 104 E C 0.454 177.093 176.600 0.064 0.000 0.990 104 E CA 1.103 57.517 56.400 0.025 0.000 0.886 104 E CB 0.844 30.585 29.700 0.068 0.000 0.866 104 E HN 0.237 nan 8.360 nan 0.000 0.493 105 T N -1.819 112.761 114.554 0.045 0.000 2.711 105 T HA 0.490 4.840 4.350 -0.000 0.000 0.302 105 T C -1.398 173.320 174.700 0.030 0.000 1.373 105 T CA -0.209 61.936 62.100 0.074 0.000 1.000 105 T CB 1.052 70.022 68.868 0.171 0.000 1.483 105 T HN 0.078 nan 8.240 nan 0.000 0.499 106 T N 0.077 114.661 114.554 0.049 0.000 2.906 106 T HA 0.583 4.933 4.350 -0.000 0.000 0.295 106 T C 1.434 176.161 174.700 0.045 0.000 1.075 106 T CA -0.868 61.248 62.100 0.026 0.000 1.005 106 T CB 1.074 69.961 68.868 0.032 0.000 1.136 106 T HN 0.438 nan 8.240 nan 0.000 0.498 107 L N 0.345 121.582 121.223 0.025 0.000 2.042 107 L HA -0.065 4.275 4.340 -0.000 0.000 0.210 107 L C 3.126 180.035 176.870 0.065 0.000 1.076 107 L CA 1.644 56.506 54.840 0.037 0.000 0.749 107 L CB -0.473 41.588 42.059 0.004 0.000 0.893 107 L HN 0.765 nan 8.230 nan 0.000 0.432 108 R N 0.242 120.777 120.500 0.057 0.000 2.081 108 R HA -0.189 4.151 4.340 -0.000 0.000 0.235 108 R C 2.161 178.512 176.300 0.085 0.000 1.131 108 R CA 1.522 57.663 56.100 0.068 0.000 0.960 108 R CB -0.113 30.223 30.300 0.060 0.000 0.856 108 R HN 0.374 nan 8.270 nan 0.000 0.436 109 E N -0.242 120.009 120.200 0.086 0.000 2.160 109 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 109 E C 1.127 177.800 176.600 0.121 0.000 0.991 109 E CA 0.873 57.330 56.400 0.094 0.000 0.810 109 E CB 0.207 29.964 29.700 0.094 0.000 0.742 109 E HN 0.343 nan 8.360 nan 0.000 0.466 110 Q N -0.734 119.157 119.800 0.152 0.000 2.228 110 Q HA 0.110 4.450 4.340 -0.000 0.000 0.211 110 Q C 0.762 176.907 176.000 0.242 0.000 0.890 110 Q CA 0.530 56.456 55.803 0.205 0.000 0.953 110 Q CB 0.909 29.803 28.738 0.261 0.000 1.053 110 Q HN 0.396 nan 8.270 nan 0.000 0.471 111 G N 0.721 109.636 108.800 0.192 0.000 2.153 111 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.252 111 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.252 111 G C -0.024 175.020 174.900 0.240 0.000 0.994 111 G CA 0.215 45.446 45.100 0.219 0.000 0.698 111 G HN 0.333 nan 8.290 nan 0.000 0.521 112 L N 0.215 121.531 121.223 0.155 0.000 2.330 112 L HA 0.673 5.013 4.340 -0.000 0.000 0.271 112 L C 1.093 177.968 176.870 0.008 0.000 1.013 112 L CA -0.809 54.051 54.840 0.033 0.000 0.816 112 L CB 1.850 43.903 42.059 -0.011 0.000 1.287 112 L HN 0.176 nan 8.230 nan 0.000 0.435 113 S N 1.282 116.958 115.700 -0.039 0.000 2.549 113 S HA 0.141 4.611 4.470 -0.000 0.000 0.286 113 S C -1.673 172.918 174.600 -0.014 0.000 1.314 113 S CA -0.960 57.226 58.200 -0.022 0.000 1.062 113 S CB 0.839 64.010 63.200 -0.048 0.000 0.865 113 S HN 0.372 nan 8.310 nan 0.000 0.498 114 P HA 0.060 nan 4.420 nan 0.000 0.226 114 P C -0.126 177.177 177.300 0.006 0.000 1.153 114 P CA 0.790 63.901 63.100 0.018 0.000 0.777 114 P CB 0.028 31.756 31.700 0.047 0.000 0.794 115 T N 0.147 114.701 114.554 -0.000 0.000 2.888 115 T HA 0.533 4.883 4.350 -0.000 0.000 0.284 115 T C -0.250 174.395 174.700 -0.092 0.000 1.017 115 T CA -0.547 61.540 62.100 -0.022 0.000 1.022 115 T CB 1.240 70.122 68.868 0.023 0.000 1.013 115 T HN -0.202 nan 8.240 nan 0.000 0.465 116 L N 2.816 123.972 121.223 -0.111 0.000 2.318 116 L HA 0.453 4.793 4.340 -0.000 0.000 0.277 116 L C 0.407 177.153 176.870 -0.207 0.000 1.008 116 L CA -0.739 54.021 54.840 -0.133 0.000 0.846 116 L CB 0.985 42.996 42.059 -0.080 0.000 1.220 116 L HN 0.427 nan 8.230 nan 0.000 0.423 117 R N 4.448 124.762 120.500 -0.310 0.000 2.441 117 R HA 0.322 4.662 4.340 -0.000 0.000 0.300 117 R C -0.338 175.881 176.300 -0.136 0.000 1.284 117 R CA -0.232 55.613 56.100 -0.426 0.000 1.069 117 R CB -0.058 29.957 30.300 -0.474 0.000 1.087 117 R HN 0.529 nan 8.270 nan 0.000 0.519 118 L N 1.214 122.412 121.223 -0.042 0.000 2.476 118 L HA 0.210 4.550 4.340 -0.000 0.000 0.255 118 L C 0.748 177.674 176.870 0.094 0.000 1.218 118 L CA -0.459 54.403 54.840 0.038 0.000 0.819 118 L CB 0.120 42.210 42.059 0.053 0.000 1.119 118 L HN 0.506 nan 8.230 nan 0.000 0.485 119 H N 0.183 119.258 119.070 0.007 0.000 2.502 119 H HA 0.342 4.898 4.556 -0.000 0.000 0.338 119 H C -2.423 172.917 175.328 0.021 0.000 1.155 119 H CA -1.782 54.273 56.048 0.011 0.000 1.237 119 H CB 1.766 31.526 29.762 -0.002 0.000 1.534 119 H HN 0.253 nan 8.280 nan 0.000 0.523 120 P HA -0.006 nan 4.420 nan 0.000 0.265 120 P C -2.576 174.797 177.300 0.122 0.000 1.187 120 P CA -0.765 62.289 63.100 -0.077 0.000 0.766 120 P CB 0.085 31.652 31.700 -0.221 0.000 0.820 121 P HA 0.006 nan 4.420 nan 0.000 0.261 121 P C -0.415 176.927 177.300 0.071 0.000 1.203 121 P CA 0.407 63.559 63.100 0.086 0.000 0.767 121 P CB 0.404 32.153 31.700 0.081 0.000 0.785 122 R N 2.818 123.371 120.500 0.088 0.000 2.458 122 R HA 0.281 4.621 4.340 -0.000 0.000 0.303 122 R C 1.523 177.844 176.300 0.034 0.000 1.013 122 R CA 0.810 56.946 56.100 0.060 0.000 1.026 122 R CB -0.501 29.818 30.300 0.031 0.000 0.948 122 R HN 0.814 nan 8.270 nan 0.000 0.417 123 G N 1.693 110.507 108.800 0.023 0.000 2.143 123 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.249 123 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.249 123 G C 0.542 175.446 174.900 0.008 0.000 0.981 123 G CA -0.026 45.083 45.100 0.014 0.000 0.665 123 G HN 1.211 nan 8.290 nan 0.000 0.528 124 G N -0.665 108.128 108.800 -0.012 0.000 2.856 124 G HA2 0.198 4.158 3.960 -0.000 0.000 0.674 124 G HA3 0.198 4.158 3.960 -0.000 0.000 0.674 124 G C 0.023 174.929 174.900 0.010 0.000 1.519 124 G CA 0.509 45.572 45.100 -0.061 0.000 0.940 124 G HN 2.147 nan 8.290 nan 0.000 0.564 125 H N -0.937 118.155 119.070 0.037 0.000 2.580 125 H HA 0.597 5.152 4.556 -0.000 0.000 0.324 125 H C 0.104 175.457 175.328 0.041 0.000 1.436 125 H CA -0.189 55.885 56.048 0.043 0.000 1.464 125 H CB 1.311 31.103 29.762 0.050 0.000 1.752 125 H HN 0.334 nan 8.280 nan 0.000 0.726 126 D N -0.386 120.175 120.400 0.269 0.000 2.336 126 D HA 0.178 4.818 4.640 -0.000 0.000 0.229 126 D C 0.688 177.078 176.300 0.149 0.000 1.061 126 D CA 1.163 55.253 54.000 0.150 0.000 0.875 126 D CB -0.035 40.803 40.800 0.063 0.000 0.904 126 D HN 0.820 nan 8.370 nan 0.000 0.525 127 G N 0.241 109.200 108.800 0.265 0.000 2.784 127 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.686 127 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.686 127 G C 0.256 175.141 174.900 -0.024 0.000 1.156 127 G CA -0.360 44.844 45.100 0.174 0.000 0.757 127 G HN 0.283 nan 8.290 nan 0.000 0.642 128 V N -1.827 118.091 119.914 0.008 0.000 3.170 128 V HA 0.523 4.643 4.120 -0.000 0.000 0.354 128 V C 1.178 177.212 176.094 -0.100 0.000 1.350 128 V CA 0.823 63.080 62.300 -0.072 0.000 1.244 128 V CB 0.015 31.826 31.823 -0.021 0.000 1.222 128 V HN 0.653 nan 8.190 nan 0.000 0.478 129 K N -0.231 120.096 120.400 -0.121 0.000 2.402 129 K HA 0.373 4.693 4.320 -0.000 0.000 0.204 129 K C -0.306 175.921 176.600 -0.622 0.000 1.056 129 K CA -0.136 55.962 56.287 -0.315 0.000 1.069 129 K CB 0.462 32.784 32.500 -0.298 0.000 0.888 129 K HN 0.591 nan 8.250 nan 0.000 0.546 130 H N 0.132 119.164 119.070 -0.062 0.000 2.930 130 H HA 0.249 4.805 4.556 -0.000 0.000 0.371 130 H C -2.744 172.536 175.328 -0.080 0.000 1.169 130 H CA -1.924 54.085 56.048 -0.064 0.000 1.157 130 H CB 2.201 31.933 29.762 -0.050 0.000 1.789 130 H HN -0.116 nan 8.280 nan 0.000 0.547 131 P HA 0.040 nan 4.420 nan 0.000 0.277 131 P C 1.022 178.281 177.300 -0.067 0.000 1.271 131 P CA -0.388 62.693 63.100 -0.033 0.000 0.795 131 P CB 1.597 33.277 31.700 -0.033 0.000 1.101 132 V N 1.303 121.121 119.914 -0.160 0.000 2.282 132 V HA -0.258 3.862 4.120 -0.000 0.000 0.249 132 V C 2.448 178.453 176.094 -0.148 0.000 1.057 132 V CA 2.155 64.317 62.300 -0.229 0.000 1.032 132 V CB -1.307 30.263 31.823 -0.422 0.000 0.645 132 V HN 0.619 nan 8.190 nan 0.000 0.447 133 K N -0.311 120.018 120.400 -0.118 0.000 2.360 133 K HA -0.145 4.175 4.320 -0.000 0.000 0.201 133 K C 1.555 178.113 176.600 -0.070 0.000 1.046 133 K CA 1.153 57.389 56.287 -0.085 0.000 0.945 133 K CB -0.100 32.360 32.500 -0.067 0.000 0.750 133 K HN 0.588 nan 8.250 nan 0.000 0.464 134 E N -0.698 119.465 120.200 -0.062 0.000 2.501 134 E HA 0.077 4.427 4.350 -0.000 0.000 0.200 134 E C 0.519 177.053 176.600 -0.109 0.000 1.016 134 E CA 0.114 56.468 56.400 -0.077 0.000 0.921 134 E CB 0.941 30.618 29.700 -0.039 0.000 1.034 134 E HN 0.429 nan 8.360 nan 0.000 0.468 135 G N 1.066 109.816 108.800 -0.083 0.000 2.175 135 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.244 135 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.244 135 G C 0.538 175.417 174.900 -0.036 0.000 0.982 135 G CA -0.178 44.879 45.100 -0.072 0.000 0.641 135 G HN 0.475 nan 8.290 nan 0.000 0.527 136 G N -1.255 107.540 108.800 -0.010 0.000 2.532 136 G HA2 0.517 4.477 3.960 -0.000 0.000 0.291 136 G HA3 0.517 4.477 3.960 -0.000 0.000 0.291 136 G C 0.464 175.337 174.900 -0.044 0.000 1.349 136 G CA 0.554 45.667 45.100 0.022 0.000 1.038 136 G HN 0.343 nan 8.290 nan 0.000 0.518 137 Q N -1.463 118.303 119.800 -0.056 0.000 2.247 137 Q HA 0.299 4.639 4.340 -0.000 0.000 0.211 137 Q C 0.677 176.711 176.000 0.057 0.000 0.861 137 Q CA -0.070 55.716 55.803 -0.028 0.000 0.949 137 Q CB -0.056 28.576 28.738 -0.176 0.000 1.115 137 Q HN 0.433 nan 8.270 nan 0.000 0.507 138 L N -0.171 121.043 121.223 -0.017 0.000 2.418 138 L HA 0.544 4.884 4.340 -0.000 0.000 0.265 138 L C 1.005 177.895 176.870 0.034 0.000 1.143 138 L CA 0.111 54.960 54.840 0.014 0.000 0.809 138 L CB 0.489 42.515 42.059 -0.055 0.000 1.124 138 L HN 0.346 nan 8.230 nan 0.000 0.456 139 G N 1.592 110.458 108.800 0.110 0.000 2.632 139 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.224 139 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.224 139 G C -0.487 174.307 174.900 -0.176 0.000 1.341 139 G CA -0.354 44.808 45.100 0.103 0.000 0.880 139 G HN 0.750 nan 8.290 nan 0.000 0.566 140 K N 0.617 120.674 120.400 -0.572 0.000 2.401 140 K HA 0.359 4.679 4.320 -0.000 0.000 0.278 140 K C 0.157 176.489 176.600 -0.446 0.000 1.018 140 K CA -0.024 55.627 56.287 -1.060 0.000 0.981 140 K CB 0.014 32.059 32.500 -0.758 0.000 0.933 140 K HN 0.604 nan 8.250 nan 0.000 0.477 141 H N 1.590 120.319 119.070 -0.568 0.000 2.771 141 H HA 0.138 4.694 4.556 -0.000 0.000 0.367 141 H C -0.653 174.539 175.328 -0.226 0.000 1.172 141 H CA -1.070 54.796 56.048 -0.303 0.000 1.186 141 H CB 1.712 31.336 29.762 -0.230 0.000 1.790 141 H HN 0.658 nan 8.280 nan 0.000 0.556 142 D N 0.102 120.485 120.400 -0.029 0.000 2.360 142 D HA 0.004 4.644 4.640 -0.000 0.000 0.242 142 D C 0.939 177.241 176.300 0.004 0.000 1.184 142 D CA 0.153 54.138 54.000 -0.026 0.000 0.930 142 D CB 1.379 42.163 40.800 -0.026 0.000 1.161 142 D HN 0.478 nan 8.370 nan 0.000 0.447 143 T N 0.550 115.108 114.554 0.007 0.000 2.788 143 T HA -0.175 4.175 4.350 -0.000 0.000 0.268 143 T C 1.623 176.333 174.700 0.015 0.000 1.044 143 T CA 1.222 63.332 62.100 0.016 0.000 1.139 143 T CB -0.008 68.873 68.868 0.022 0.000 0.867 143 T HN 0.464 nan 8.240 nan 0.000 0.454 144 E N 0.259 120.467 120.200 0.014 0.000 2.072 144 E HA -0.089 4.261 4.350 -0.000 0.000 0.191 144 E C 2.468 179.085 176.600 0.027 0.000 0.985 144 E CA 1.030 57.439 56.400 0.015 0.000 0.801 144 E CB -0.386 29.319 29.700 0.009 0.000 0.750 144 E HN 0.507 nan 8.360 nan 0.000 0.452 145 G N 1.717 110.541 108.800 0.040 0.000 2.446 145 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 145 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 145 G C 1.575 176.549 174.900 0.124 0.000 1.168 145 G CA 0.536 45.696 45.100 0.100 0.000 0.771 145 G HN 0.233 nan 8.290 nan 0.000 0.551 146 I N 1.504 122.107 120.570 0.055 0.000 2.286 146 I HA -0.077 4.093 4.170 -0.000 0.000 0.248 146 I C 2.090 178.188 176.117 -0.032 0.000 1.115 146 I CA 1.139 62.401 61.300 -0.063 0.000 1.392 146 I CB -0.612 37.339 38.000 -0.081 0.000 1.065 146 I HN 0.100 nan 8.210 nan 0.000 0.418 147 D N 0.732 121.131 120.400 -0.001 0.000 2.117 147 D HA -0.169 4.471 4.640 -0.000 0.000 0.197 147 D C 1.773 178.078 176.300 0.008 0.000 0.987 147 D CA 1.117 55.118 54.000 0.002 0.000 0.829 147 D CB -0.207 40.599 40.800 0.009 0.000 0.961 147 D HN 0.331 nan 8.370 nan 0.000 0.460 148 D N 0.193 120.605 120.400 0.019 0.000 2.117 148 D HA -0.124 4.516 4.640 -0.000 0.000 0.197 148 D C 2.202 178.519 176.300 0.029 0.000 0.987 148 D CA 0.381 54.397 54.000 0.026 0.000 0.829 148 D CB -0.210 40.613 40.800 0.038 0.000 0.961 148 D HN 0.152 nan 8.370 nan 0.000 0.460 149 L N 0.790 122.028 121.223 0.024 0.000 2.005 149 L HA -0.078 4.262 4.340 -0.000 0.000 0.207 149 L C 2.307 179.185 176.870 0.013 0.000 1.072 149 L CA 1.323 56.176 54.840 0.021 0.000 0.744 149 L CB -0.638 41.403 42.059 -0.030 0.000 0.895 149 L HN -0.041 nan 8.230 nan 0.000 0.433 150 L N -0.640 120.577 121.223 -0.009 0.000 2.127 150 L HA -0.220 4.120 4.340 -0.000 0.000 0.211 150 L C 2.428 179.302 176.870 0.006 0.000 1.089 150 L CA 1.443 56.281 54.840 -0.004 0.000 0.757 150 L CB -0.602 41.447 42.059 -0.015 0.000 0.899 150 L HN 0.379 nan 8.230 nan 0.000 0.434 151 E N -0.108 120.095 120.200 0.006 0.000 2.208 151 E HA -0.112 4.237 4.350 -0.000 0.000 0.193 151 E C 2.253 178.857 176.600 0.007 0.000 0.988 151 E CA 0.847 57.249 56.400 0.003 0.000 0.828 151 E CB -0.060 29.641 29.700 0.002 0.000 0.763 151 E HN 0.488 nan 8.360 nan 0.000 0.478 152 A N 0.666 123.499 122.820 0.022 0.000 2.067 152 A HA -0.017 4.303 4.320 -0.000 0.000 0.217 152 A C 1.833 179.448 177.584 0.052 0.000 1.156 152 A CA 0.695 52.751 52.037 0.033 0.000 0.683 152 A CB -0.079 18.950 19.000 0.048 0.000 0.808 152 A HN 0.120 nan 8.150 nan 0.000 0.455 153 M N -0.255 119.379 119.600 0.057 0.000 2.551 153 M HA 0.155 4.635 4.480 -0.000 0.000 0.252 153 M C 0.835 177.173 176.300 0.063 0.000 1.219 153 M CA -0.213 55.141 55.300 0.090 0.000 0.978 153 M CB -0.180 32.469 32.600 0.082 0.000 1.533 153 M HN 0.348 nan 8.290 nan 0.000 0.474 154 R N 0.000 120.508 120.500 0.013 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 56.086 56.100 -0.023 0.000 0.921 154 R CB 0.000 30.270 30.300 -0.051 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535