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 3pvt_1_B DATA FIRST_RESID 1 DATA SEQUENCE SNQLTAYTLR LGDNCLVLSQ RLGEWCGHAP ELEIDLALAN IGLDLLGQAR DATA SEQUENCE NFLSYAAELA GEGDEDTLAF TRDERQFSNL LLVEQPNGNF ADTIARQYFI DATA SEQUENCE DAWHVALFTR LMESRDPQLA AISAKAIKEA RYHLRFSRGW LERLGNGTDV DATA SEQUENCE SGQKMQQAIN KLWRFTAELF DADEIDIALS EEGIAVDPRT LRAAWEAEVF DATA SEQUENCE AGINEATLNV PQEQAYRTGG KKGLHTEHLG PMLAEMQ 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.586 174.600 -0.023 0.000 1.055 1 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 1 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 2 N N 1.647 120.338 118.700 -0.016 0.000 2.166 2 N HA -0.077 4.664 4.740 0.001 0.000 0.186 2 N C 1.567 177.076 175.510 -0.001 0.000 1.019 2 N CA 1.216 54.258 53.050 -0.013 0.000 0.856 2 N CB -0.260 38.221 38.487 -0.009 0.000 0.993 2 N HN 0.450 nan 8.380 nan 0.000 0.426 3 Q N 0.392 120.194 119.800 0.003 0.000 2.046 3 Q HA -0.077 4.264 4.340 0.001 0.000 0.200 3 Q C 2.120 178.148 176.000 0.047 0.000 0.975 3 Q CA 0.814 56.628 55.803 0.019 0.000 0.836 3 Q CB -0.166 28.572 28.738 0.000 0.000 0.896 3 Q HN 0.187 nan 8.270 nan 0.000 0.428 4 L N 0.656 121.896 121.223 0.029 0.000 2.056 4 L HA -0.138 4.203 4.340 0.001 0.000 0.207 4 L C 2.098 179.005 176.870 0.062 0.000 1.078 4 L CA 1.919 56.796 54.840 0.061 0.000 0.749 4 L CB -0.817 41.259 42.059 0.027 0.000 0.901 4 L HN 0.113 nan 8.230 nan 0.000 0.433 5 T N 0.092 114.641 114.554 -0.009 0.000 2.652 5 T HA -0.219 4.132 4.350 0.001 0.000 0.267 5 T C 1.917 176.615 174.700 -0.003 0.000 1.039 5 T CA 1.660 63.734 62.100 -0.042 0.000 1.153 5 T CB -0.690 68.142 68.868 -0.059 0.000 0.863 5 T HN 0.535 nan 8.240 nan 0.000 0.428 6 A N 0.360 123.192 122.820 0.019 0.000 1.908 6 A HA -0.124 4.196 4.320 0.001 0.000 0.218 6 A C 2.123 179.734 177.584 0.045 0.000 1.181 6 A CA 1.712 53.761 52.037 0.019 0.000 0.627 6 A CB -1.061 17.956 19.000 0.027 0.000 0.818 6 A HN 0.597 nan 8.150 nan 0.000 0.445 7 Y N 1.315 121.601 120.300 -0.024 0.000 2.145 7 Y HA -0.187 4.364 4.550 0.001 0.000 0.286 7 Y C 2.695 178.577 175.900 -0.030 0.000 1.145 7 Y CA 2.339 60.429 58.100 -0.016 0.000 1.148 7 Y CB -0.630 37.836 38.460 0.009 0.000 0.981 7 Y HN 0.331 nan 8.280 nan 0.000 0.507 8 T N 0.829 115.425 114.554 0.071 0.000 2.821 8 T HA -0.179 4.171 4.350 0.001 0.000 0.267 8 T C 1.785 176.434 174.700 -0.085 0.000 1.046 8 T CA 1.375 63.502 62.100 0.045 0.000 1.139 8 T CB -0.599 68.407 68.868 0.230 0.000 0.871 8 T HN 0.235 nan 8.240 nan 0.000 0.454 9 L N 1.434 122.613 121.223 -0.073 0.000 2.056 9 L HA 0.014 4.355 4.340 0.001 0.000 0.207 9 L C 2.490 179.264 176.870 -0.161 0.000 1.078 9 L CA 1.579 56.357 54.840 -0.104 0.000 0.749 9 L CB -0.505 41.492 42.059 -0.104 0.000 0.901 9 L HN 0.086 nan 8.230 nan 0.000 0.433 10 R N -0.730 119.661 120.500 -0.181 0.000 2.096 10 R HA -0.181 4.160 4.340 0.001 0.000 0.240 10 R C 2.233 178.402 176.300 -0.218 0.000 1.139 10 R CA 1.870 57.861 56.100 -0.181 0.000 0.952 10 R CB -0.783 29.401 30.300 -0.192 0.000 0.854 10 R HN 0.389 nan 8.270 nan 0.000 0.436 11 L N -0.352 120.627 121.223 -0.407 0.000 2.046 11 L HA -0.092 4.248 4.340 0.001 0.000 0.208 11 L C 2.638 179.277 176.870 -0.384 0.000 1.077 11 L CA 1.429 55.953 54.840 -0.526 0.000 0.747 11 L CB -0.953 40.424 42.059 -1.137 0.000 0.896 11 L HN 0.384 nan 8.230 nan 0.000 0.432 12 G N -0.281 108.340 108.800 -0.297 0.000 2.418 12 G HA2 -0.256 3.705 3.960 0.001 0.000 0.217 12 G HA3 -0.256 3.705 3.960 0.001 0.000 0.217 12 G C 1.146 176.072 174.900 0.043 0.000 1.158 12 G CA 0.816 45.948 45.100 0.054 0.000 0.771 12 G HN 0.283 nan 8.290 nan 0.000 0.545 13 D N 0.905 121.287 120.400 -0.031 0.000 2.097 13 D HA -0.102 4.539 4.640 0.001 0.000 0.195 13 D C 2.434 178.801 176.300 0.112 0.000 0.989 13 D CA 0.752 54.767 54.000 0.025 0.000 0.827 13 D CB -0.254 40.532 40.800 -0.023 0.000 0.966 13 D HN 0.129 nan 8.370 nan 0.000 0.456 14 N N 0.490 119.238 118.700 0.079 0.000 2.021 14 N HA -0.157 4.584 4.740 0.001 0.000 0.198 14 N C 2.115 177.737 175.510 0.186 0.000 1.041 14 N CA 1.120 54.237 53.050 0.112 0.000 0.862 14 N CB -0.977 37.599 38.487 0.148 0.000 1.048 14 N HN 0.264 nan 8.380 nan 0.000 0.427 15 C N 0.605 120.050 119.300 0.242 0.000 2.429 15 C HA -0.013 4.448 4.460 0.001 0.000 0.277 15 C C 2.789 177.891 174.990 0.187 0.000 1.262 15 C CA -0.088 59.090 59.018 0.268 0.000 1.733 15 C CB -1.277 26.638 27.740 0.293 0.000 2.010 15 C HN 0.385 nan 8.230 nan 0.000 0.483 16 L N 1.015 122.332 121.223 0.157 0.000 1.994 16 L HA -0.083 4.257 4.340 0.001 0.000 0.208 16 L C 2.569 179.512 176.870 0.122 0.000 1.071 16 L CA 1.896 56.813 54.840 0.129 0.000 0.745 16 L CB -0.833 41.303 42.059 0.129 0.000 0.892 16 L HN 0.190 nan 8.230 nan 0.000 0.431 17 V N -0.519 119.474 119.914 0.132 0.000 2.287 17 V HA -0.284 3.837 4.120 0.001 0.000 0.248 17 V C 2.505 178.634 176.094 0.058 0.000 1.053 17 V CA 1.802 64.142 62.300 0.068 0.000 1.027 17 V CB -0.699 31.152 31.823 0.047 0.000 0.646 17 V HN 0.493 nan 8.190 nan 0.000 0.447 18 L N 1.053 122.327 121.223 0.086 0.000 2.046 18 L HA -0.161 4.180 4.340 0.001 0.000 0.208 18 L C 2.757 179.688 176.870 0.101 0.000 1.077 18 L CA 2.514 57.411 54.840 0.094 0.000 0.747 18 L CB -0.827 41.308 42.059 0.127 0.000 0.896 18 L HN 0.548 nan 8.230 nan 0.000 0.432 19 S N -1.919 113.846 115.700 0.109 0.000 2.382 19 S HA -0.240 4.231 4.470 0.001 0.000 0.228 19 S C 1.947 176.600 174.600 0.087 0.000 1.027 19 S CA 0.979 59.237 58.200 0.097 0.000 0.991 19 S CB -0.587 62.672 63.200 0.098 0.000 0.823 19 S HN 0.535 nan 8.310 nan 0.000 0.469 20 Q N 1.099 120.945 119.800 0.076 0.000 2.050 20 Q HA 0.026 4.367 4.340 0.001 0.000 0.202 20 Q C 2.505 178.537 176.000 0.053 0.000 0.980 20 Q CA 1.215 57.054 55.803 0.060 0.000 0.840 20 Q CB -0.429 28.330 28.738 0.036 0.000 0.898 20 Q HN 0.476 nan 8.270 nan 0.000 0.424 21 R N 0.436 120.967 120.500 0.052 0.000 2.080 21 R HA -0.063 4.278 4.340 0.001 0.000 0.236 21 R C 2.462 178.844 176.300 0.138 0.000 1.137 21 R CA 0.923 57.057 56.100 0.057 0.000 0.943 21 R CB -1.023 29.311 30.300 0.057 0.000 0.846 21 R HN 0.308 nan 8.270 nan 0.000 0.431 22 L N -0.449 120.882 121.223 0.179 0.000 2.131 22 L HA -0.095 4.246 4.340 0.001 0.000 0.210 22 L C 2.432 179.443 176.870 0.235 0.000 1.092 22 L CA 1.390 56.386 54.840 0.260 0.000 0.759 22 L CB -0.813 41.334 42.059 0.147 0.000 0.903 22 L HN 0.320 nan 8.230 nan 0.000 0.435 23 G N -0.407 108.479 108.800 0.143 0.000 2.448 23 G HA2 -0.217 3.743 3.960 0.001 0.000 0.219 23 G HA3 -0.217 3.743 3.960 0.001 0.000 0.219 23 G C 1.382 176.348 174.900 0.109 0.000 1.127 23 G CA 0.368 45.537 45.100 0.114 0.000 0.766 23 G HN 0.430 nan 8.290 nan 0.000 0.552 24 E N -0.615 119.628 120.200 0.072 0.000 2.265 24 E HA -0.124 4.226 4.350 0.001 0.000 0.196 24 E C 1.900 178.506 176.600 0.009 0.000 0.996 24 E CA 0.436 56.831 56.400 -0.007 0.000 0.832 24 E CB -0.165 29.456 29.700 -0.132 0.000 0.756 24 E HN 0.738 nan 8.360 nan 0.000 0.491 25 W N 0.682 122.034 121.300 0.087 0.000 2.595 25 W HA -0.021 4.640 4.660 0.001 0.000 0.257 25 W C 0.972 177.539 176.519 0.081 0.000 1.267 25 W CA -0.351 57.056 57.345 0.102 0.000 1.300 25 W CB 0.025 29.528 29.460 0.071 0.000 1.120 25 W HN -0.002 nan 8.180 nan 0.000 0.618 26 C N 1.667 121.112 119.300 0.240 0.000 2.592 26 C HA 0.349 4.810 4.460 0.001 0.000 0.408 26 C C 1.736 176.691 174.990 -0.058 0.000 1.436 26 C CA 1.330 60.406 59.018 0.097 0.000 1.595 26 C CB -1.084 26.690 27.740 0.057 0.000 2.487 26 C HN 0.794 nan 8.230 nan 0.000 0.610 27 G N 4.847 113.589 108.800 -0.096 0.000 2.162 27 G HA2 -0.260 3.701 3.960 0.001 0.000 0.260 27 G HA3 -0.260 3.701 3.960 0.001 0.000 0.260 27 G C 0.129 174.801 174.900 -0.380 0.000 0.976 27 G CA 0.933 45.877 45.100 -0.261 0.000 0.655 27 G HN 0.983 nan 8.290 nan 0.000 0.533 28 H N -0.343 118.800 119.070 0.122 0.000 3.078 28 H HA 0.619 5.175 4.556 0.001 0.000 0.263 28 H C 1.449 176.947 175.328 0.282 0.000 1.177 28 H CA 0.108 56.242 56.048 0.142 0.000 1.128 28 H CB 0.814 30.609 29.762 0.056 0.000 1.623 28 H HN 0.653 nan 8.280 nan 0.000 0.592 29 A N 1.440 124.442 122.820 0.304 0.000 2.332 29 A HA 0.222 4.542 4.320 0.001 0.000 0.258 29 A C -1.157 176.375 177.584 -0.088 0.000 1.087 29 A CA -1.108 50.978 52.037 0.082 0.000 0.802 29 A CB 0.296 19.216 19.000 -0.133 0.000 1.042 29 A HN 0.077 nan 8.150 nan 0.000 0.489 30 P HA -0.045 nan 4.420 nan 0.000 0.218 30 P C -0.034 177.142 177.300 -0.207 0.000 1.148 30 P CA 1.319 64.250 63.100 -0.281 0.000 0.822 30 P CB 0.233 31.613 31.700 -0.534 0.000 0.784 31 E N -2.441 117.615 120.200 -0.240 0.000 2.367 31 E HA 0.192 4.543 4.350 0.001 0.000 0.273 31 E C 0.133 176.683 176.600 -0.084 0.000 0.903 31 E CA -0.862 55.465 56.400 -0.121 0.000 0.764 31 E CB 1.627 31.277 29.700 -0.083 0.000 1.252 31 E HN -0.250 nan 8.360 nan 0.000 0.446 32 L N 2.020 123.222 121.223 -0.034 0.000 1.990 32 L HA -0.212 4.129 4.340 0.001 0.000 0.213 32 L C 2.076 178.944 176.870 -0.003 0.000 1.072 32 L CA 2.255 57.084 54.840 -0.018 0.000 0.755 32 L CB -0.430 41.626 42.059 -0.004 0.000 0.889 32 L HN 0.800 nan 8.230 nan 0.000 0.432 33 E N -0.593 119.624 120.200 0.028 0.000 2.085 33 E HA -0.255 4.096 4.350 0.001 0.000 0.194 33 E C 2.217 178.875 176.600 0.096 0.000 0.994 33 E CA 1.903 58.348 56.400 0.075 0.000 0.801 33 E CB -0.236 29.540 29.700 0.127 0.000 0.743 33 E HN 0.672 nan 8.360 nan 0.000 0.453 34 I N 1.036 121.634 120.570 0.047 0.000 2.252 34 I HA -0.240 3.930 4.170 0.001 0.000 0.245 34 I C 2.418 178.497 176.117 -0.064 0.000 1.102 34 I CA 1.031 62.328 61.300 -0.005 0.000 1.385 34 I CB -0.339 37.423 38.000 -0.396 0.000 1.064 34 I HN 0.175 nan 8.210 nan 0.000 0.414 35 D N 1.142 121.493 120.400 -0.082 0.000 2.104 35 D HA -0.167 4.474 4.640 0.001 0.000 0.194 35 D C 2.328 178.610 176.300 -0.030 0.000 0.994 35 D CA 1.492 55.465 54.000 -0.046 0.000 0.830 35 D CB 0.012 40.795 40.800 -0.028 0.000 0.959 35 D HN 0.265 nan 8.370 nan 0.000 0.452 36 L N 0.396 121.605 121.223 -0.024 0.000 2.093 36 L HA -0.128 4.213 4.340 0.001 0.000 0.208 36 L C 2.728 179.560 176.870 -0.062 0.000 1.085 36 L CA 1.087 55.910 54.840 -0.028 0.000 0.755 36 L CB -0.414 41.638 42.059 -0.012 0.000 0.904 36 L HN -0.026 nan 8.230 nan 0.000 0.435 37 A N 0.237 123.009 122.820 -0.080 0.000 1.898 37 A HA -0.128 4.193 4.320 0.001 0.000 0.216 37 A C 2.264 179.634 177.584 -0.357 0.000 1.181 37 A CA 1.251 53.150 52.037 -0.229 0.000 0.620 37 A CB -0.646 18.205 19.000 -0.248 0.000 0.819 37 A HN 0.329 nan 8.150 nan 0.000 0.442 38 L N -0.722 120.345 121.223 -0.261 0.000 2.046 38 L HA -0.209 4.132 4.340 0.001 0.000 0.208 38 L C 3.115 179.924 176.870 -0.101 0.000 1.077 38 L CA 1.075 55.796 54.840 -0.198 0.000 0.747 38 L CB -0.584 41.405 42.059 -0.117 0.000 0.896 38 L HN 0.447 nan 8.230 nan 0.000 0.432 39 A N 0.309 123.097 122.820 -0.054 0.000 1.908 39 A HA -0.286 4.035 4.320 0.001 0.000 0.218 39 A C 2.040 179.601 177.584 -0.038 0.000 1.181 39 A CA 2.329 54.356 52.037 -0.016 0.000 0.627 39 A CB -0.822 18.175 19.000 -0.004 0.000 0.818 39 A HN 0.489 nan 8.150 nan 0.000 0.445 40 N N -0.148 118.508 118.700 -0.073 0.000 2.120 40 N HA -0.106 4.635 4.740 0.001 0.000 0.188 40 N C 1.507 176.975 175.510 -0.070 0.000 1.024 40 N CA 1.818 54.828 53.050 -0.066 0.000 0.852 40 N CB -0.335 38.100 38.487 -0.087 0.000 1.003 40 N HN 0.533 nan 8.380 nan 0.000 0.424 41 I N -0.388 120.082 120.570 -0.167 0.000 2.252 41 I HA -0.133 4.038 4.170 0.001 0.000 0.245 41 I C 2.379 178.407 176.117 -0.148 0.000 1.102 41 I CA 1.167 62.297 61.300 -0.283 0.000 1.385 41 I CB -0.754 36.970 38.000 -0.459 0.000 1.064 41 I HN 0.258 nan 8.210 nan 0.000 0.414 42 G N 1.162 109.923 108.800 -0.067 0.000 2.440 42 G HA2 -0.205 3.755 3.960 0.001 0.000 0.218 42 G HA3 -0.205 3.755 3.960 0.001 0.000 0.218 42 G C 1.725 176.648 174.900 0.038 0.000 1.154 42 G CA 0.605 45.712 45.100 0.012 0.000 0.767 42 G HN 0.271 nan 8.290 nan 0.000 0.552 43 L N 0.238 121.477 121.223 0.027 0.000 2.109 43 L HA -0.011 4.330 4.340 0.001 0.000 0.207 43 L C 2.514 179.418 176.870 0.057 0.000 1.086 43 L CA 0.879 55.743 54.840 0.040 0.000 0.760 43 L CB -0.319 41.755 42.059 0.025 0.000 0.910 43 L HN 0.073 nan 8.230 nan 0.000 0.437 44 D N 0.325 120.773 120.400 0.080 0.000 2.104 44 D HA -0.179 4.461 4.640 0.001 0.000 0.194 44 D C 2.348 178.734 176.300 0.144 0.000 0.994 44 D CA 1.348 55.431 54.000 0.138 0.000 0.830 44 D CB -0.204 40.784 40.800 0.313 0.000 0.959 44 D HN 0.242 nan 8.370 nan 0.000 0.452 45 L N 0.037 121.356 121.223 0.160 0.000 2.093 45 L HA -0.116 4.224 4.340 0.001 0.000 0.208 45 L C 2.375 179.326 176.870 0.136 0.000 1.085 45 L CA 0.302 55.251 54.840 0.182 0.000 0.755 45 L CB -0.316 41.859 42.059 0.193 0.000 0.904 45 L HN 0.060 nan 8.230 nan 0.000 0.435 46 L N 0.313 121.597 121.223 0.101 0.000 2.042 46 L HA -0.112 4.229 4.340 0.001 0.000 0.210 46 L C 2.332 179.238 176.870 0.061 0.000 1.076 46 L CA 2.210 57.099 54.840 0.081 0.000 0.749 46 L CB -1.166 40.936 42.059 0.072 0.000 0.893 46 L HN 0.151 nan 8.230 nan 0.000 0.432 47 G N -1.445 107.383 108.800 0.046 0.000 2.446 47 G HA2 -0.300 3.661 3.960 0.001 0.000 0.217 47 G HA3 -0.300 3.661 3.960 0.001 0.000 0.217 47 G C 1.454 176.342 174.900 -0.020 0.000 1.168 47 G CA 0.841 45.947 45.100 0.010 0.000 0.771 47 G HN 0.560 nan 8.290 nan 0.000 0.551 48 Q N 0.218 120.015 119.800 -0.005 0.000 2.084 48 Q HA -0.011 4.330 4.340 0.001 0.000 0.202 48 Q C 3.014 179.071 176.000 0.095 0.000 0.978 48 Q CA 1.302 57.083 55.803 -0.037 0.000 0.844 48 Q CB -0.292 28.461 28.738 0.025 0.000 0.898 48 Q HN 0.481 nan 8.270 nan 0.000 0.426 49 A N 1.345 124.259 122.820 0.157 0.000 1.877 49 A HA -0.205 4.116 4.320 0.001 0.000 0.216 49 A C 2.010 179.664 177.584 0.117 0.000 1.186 49 A CA 1.334 53.483 52.037 0.186 0.000 0.620 49 A CB -0.404 18.673 19.000 0.127 0.000 0.822 49 A HN 0.203 nan 8.150 nan 0.000 0.443 50 R N -0.437 120.092 120.500 0.048 0.000 2.115 50 R HA -0.102 4.239 4.340 0.001 0.000 0.230 50 R C 1.758 178.058 176.300 0.000 0.000 1.111 50 R CA 1.322 57.434 56.100 0.019 0.000 0.976 50 R CB -0.442 29.864 30.300 0.012 0.000 0.870 50 R HN 0.528 nan 8.270 nan 0.000 0.445 51 N N 0.652 119.313 118.700 -0.065 0.000 2.058 51 N HA -0.138 4.603 4.740 0.001 0.000 0.191 51 N C 1.626 177.074 175.510 -0.103 0.000 1.037 51 N CA 1.352 54.306 53.050 -0.160 0.000 0.848 51 N CB -0.494 37.783 38.487 -0.349 0.000 1.021 51 N HN 0.078 nan 8.380 nan 0.000 0.422 52 F N 0.786 120.752 119.950 0.025 0.000 2.134 52 F HA -0.041 4.486 4.527 0.001 0.000 0.299 52 F C 2.076 177.914 175.800 0.063 0.000 1.097 52 F CA 0.484 58.524 58.000 0.067 0.000 1.264 52 F CB -0.679 38.348 39.000 0.044 0.000 1.001 52 F HN -0.041 nan 8.300 nan 0.000 0.479 53 L N -0.716 120.626 121.223 0.198 0.000 2.046 53 L HA -0.189 4.152 4.340 0.001 0.000 0.208 53 L C 2.502 179.413 176.870 0.070 0.000 1.077 53 L CA 1.566 56.456 54.840 0.083 0.000 0.747 53 L CB -1.297 40.769 42.059 0.011 0.000 0.896 53 L HN -0.021 nan 8.230 nan 0.000 0.432 54 S N -1.855 113.892 115.700 0.078 0.000 2.368 54 S HA -0.234 4.237 4.470 0.001 0.000 0.225 54 S C 1.923 176.603 174.600 0.133 0.000 1.030 54 S CA 1.146 59.392 58.200 0.077 0.000 0.999 54 S CB -0.476 62.758 63.200 0.057 0.000 0.844 54 S HN 0.429 nan 8.310 nan 0.000 0.459 55 Y N 2.343 122.655 120.300 0.021 0.000 2.181 55 Y HA -0.073 4.478 4.550 0.002 0.000 0.288 55 Y C 2.432 178.362 175.900 0.050 0.000 1.146 55 Y CA 0.739 58.860 58.100 0.036 0.000 1.164 55 Y CB -1.027 37.466 38.460 0.054 0.000 0.982 55 Y HN 0.208 nan 8.280 nan 0.000 0.515 56 A N 0.140 122.958 122.820 -0.004 0.000 1.972 56 A HA -0.072 4.248 4.320 0.001 0.000 0.219 56 A C 2.437 179.967 177.584 -0.089 0.000 1.169 56 A CA 1.795 53.773 52.037 -0.098 0.000 0.635 56 A CB -1.330 17.655 19.000 -0.025 0.000 0.810 56 A HN 0.544 nan 8.150 nan 0.000 0.446 57 A N -0.278 122.520 122.820 -0.036 0.000 1.930 57 A HA -0.121 4.200 4.320 0.001 0.000 0.217 57 A C 1.924 179.489 177.584 -0.032 0.000 1.175 57 A CA 1.472 53.493 52.037 -0.026 0.000 0.627 57 A CB -0.421 18.579 19.000 0.000 0.000 0.815 57 A HN 0.624 nan 8.150 nan 0.000 0.443 58 E N -0.112 120.071 120.200 -0.028 0.000 2.051 58 E HA -0.155 4.196 4.350 0.001 0.000 0.192 58 E C 1.964 178.515 176.600 -0.081 0.000 0.991 58 E CA 1.268 57.655 56.400 -0.021 0.000 0.799 58 E CB -0.307 29.425 29.700 0.054 0.000 0.748 58 E HN 0.625 nan 8.360 nan 0.000 0.449 59 L N 0.527 121.633 121.223 -0.196 0.000 2.046 59 L HA -0.151 4.190 4.340 0.001 0.000 0.208 59 L C 2.511 179.315 176.870 -0.111 0.000 1.077 59 L CA 1.065 55.781 54.840 -0.206 0.000 0.747 59 L CB -0.388 41.463 42.059 -0.346 0.000 0.896 59 L HN 0.117 nan 8.230 nan 0.000 0.432 60 A N -0.349 122.415 122.820 -0.093 0.000 2.119 60 A HA 0.119 4.440 4.320 0.001 0.000 0.217 60 A C 1.922 179.483 177.584 -0.038 0.000 1.153 60 A CA 0.930 52.933 52.037 -0.057 0.000 0.692 60 A CB -0.748 18.221 19.000 -0.051 0.000 0.799 60 A HN 0.553 nan 8.150 nan 0.000 0.458 61 G N -0.483 108.296 108.800 -0.036 0.000 2.166 61 G HA2 -0.288 3.673 3.960 0.001 0.000 0.260 61 G HA3 -0.288 3.673 3.960 0.001 0.000 0.260 61 G C -0.068 174.826 174.900 -0.010 0.000 0.986 61 G CA 0.927 46.016 45.100 -0.019 0.000 0.683 61 G HN 1.197 nan 8.290 nan 0.000 0.527 62 E N -1.772 118.420 120.200 -0.012 0.000 2.433 62 E HA 0.626 4.977 4.350 0.001 0.000 0.278 62 E C 0.707 177.305 176.600 -0.003 0.000 0.976 62 E CA -0.553 55.844 56.400 -0.005 0.000 0.793 62 E CB 1.270 30.968 29.700 -0.004 0.000 1.311 62 E HN 1.743 nan 8.360 nan 0.000 0.460 63 G N 1.295 110.098 108.800 0.005 0.000 2.641 63 G HA2 -0.107 3.854 3.960 0.001 0.000 0.254 63 G HA3 -0.107 3.854 3.960 0.001 0.000 0.254 63 G C -0.631 174.277 174.900 0.013 0.000 1.315 63 G CA 0.698 45.804 45.100 0.011 0.000 0.907 63 G HN 1.177 nan 8.290 nan 0.000 0.572 64 D N -3.310 117.101 120.400 0.018 0.000 2.768 64 D HA 0.471 5.111 4.640 0.001 0.000 0.327 64 D C 0.913 177.223 176.300 0.017 0.000 1.302 64 D CA 0.163 54.177 54.000 0.022 0.000 0.897 64 D CB 0.136 40.957 40.800 0.035 0.000 1.420 64 D HN 0.586 nan 8.370 nan 0.000 0.494 65 E N -0.613 119.600 120.200 0.021 0.000 2.136 65 E HA -0.345 4.006 4.350 0.001 0.000 0.208 65 E C 0.509 177.105 176.600 -0.007 0.000 1.035 65 E CA 2.338 58.744 56.400 0.009 0.000 0.838 65 E CB -0.065 29.654 29.700 0.031 0.000 0.748 65 E HN 0.452 nan 8.360 nan 0.000 0.459 66 D N -1.443 118.999 120.400 0.070 0.000 2.183 66 D HA -0.086 4.555 4.640 0.001 0.000 0.205 66 D C 2.074 178.481 176.300 0.179 0.000 0.962 66 D CA 1.750 55.865 54.000 0.191 0.000 0.849 66 D CB -0.283 40.693 40.800 0.293 0.000 0.978 66 D HN 0.344 nan 8.370 nan 0.000 0.488 67 T N -0.818 113.799 114.554 0.105 0.000 2.746 67 T HA -0.109 4.242 4.350 0.001 0.000 0.267 67 T C 2.169 176.888 174.700 0.032 0.000 1.039 67 T CA 0.741 62.892 62.100 0.086 0.000 1.142 67 T CB -0.647 68.252 68.868 0.053 0.000 0.866 67 T HN 0.100 nan 8.240 nan 0.000 0.444 68 L N 0.910 122.114 121.223 -0.032 0.000 2.093 68 L HA 0.067 4.408 4.340 0.001 0.000 0.208 68 L C 3.317 180.090 176.870 -0.161 0.000 1.085 68 L CA 1.267 56.045 54.840 -0.105 0.000 0.755 68 L CB -0.691 41.297 42.059 -0.119 0.000 0.904 68 L HN 0.415 nan 8.230 nan 0.000 0.435 69 A N -0.796 121.881 122.820 -0.238 0.000 1.930 69 A HA -0.072 4.249 4.320 0.001 0.000 0.215 69 A C 1.727 179.098 177.584 -0.354 0.000 1.176 69 A CA 1.243 53.021 52.037 -0.432 0.000 0.632 69 A CB -0.284 18.187 19.000 -0.882 0.000 0.819 69 A HN 0.359 nan 8.150 nan 0.000 0.445 70 F N -0.843 119.176 119.950 0.115 0.000 2.712 70 F HA 0.112 4.640 4.527 0.001 0.000 0.297 70 F C 2.182 178.036 175.800 0.090 0.000 1.114 70 F CA 1.108 59.167 58.000 0.098 0.000 1.305 70 F CB -0.024 39.013 39.000 0.060 0.000 1.086 70 F HN 0.221 nan 8.300 nan 0.000 0.599 71 T N -2.406 112.282 114.554 0.223 0.000 3.054 71 T HA 0.289 4.640 4.350 0.001 0.000 0.255 71 T C 0.745 175.527 174.700 0.135 0.000 1.035 71 T CA -0.223 61.971 62.100 0.156 0.000 0.941 71 T CB -0.030 68.907 68.868 0.115 0.000 1.026 71 T HN -0.080 nan 8.240 nan 0.000 0.533 72 R N 2.417 123.026 120.500 0.182 0.000 2.349 72 R HA 0.481 4.822 4.340 0.001 0.000 0.299 72 R C -0.548 175.915 176.300 0.272 0.000 1.027 72 R CA -0.617 55.609 56.100 0.211 0.000 0.958 72 R CB 0.758 31.157 30.300 0.165 0.000 1.047 72 R HN 0.532 nan 8.270 nan 0.000 0.468 73 D N -0.156 120.352 120.400 0.179 0.000 2.466 73 D HA -0.018 4.623 4.640 0.001 0.000 0.262 73 D C 0.787 177.175 176.300 0.146 0.000 1.177 73 D CA -0.693 53.372 54.000 0.108 0.000 1.035 73 D CB 0.510 41.344 40.800 0.057 0.000 1.105 73 D HN 0.579 nan 8.370 nan 0.000 0.551 74 E N -0.069 120.133 120.200 0.003 0.000 2.160 74 E HA -0.327 4.024 4.350 0.001 0.000 0.195 74 E C 1.746 178.422 176.600 0.127 0.000 0.991 74 E CA 0.909 57.267 56.400 -0.071 0.000 0.810 74 E CB -0.415 29.179 29.700 -0.178 0.000 0.742 74 E HN 0.552 nan 8.360 nan 0.000 0.466 75 R N 0.881 121.469 120.500 0.146 0.000 2.189 75 R HA -0.113 4.228 4.340 0.001 0.000 0.223 75 R C 1.709 178.112 176.300 0.172 0.000 1.092 75 R CA 1.467 57.668 56.100 0.169 0.000 0.989 75 R CB -0.284 30.076 30.300 0.101 0.000 0.876 75 R HN 0.301 nan 8.270 nan 0.000 0.457 76 Q N -0.059 119.849 119.800 0.180 0.000 2.408 76 Q HA 0.144 4.485 4.340 0.001 0.000 0.205 76 Q C -0.462 175.598 176.000 0.099 0.000 0.919 76 Q CA 0.001 55.875 55.803 0.119 0.000 0.932 76 Q CB 0.262 29.047 28.738 0.079 0.000 1.058 76 Q HN 0.151 nan 8.270 nan 0.000 0.517 77 F N 0.788 120.762 119.950 0.040 0.000 2.412 77 F HA 0.039 4.567 4.527 0.001 0.000 0.348 77 F C 1.052 176.966 175.800 0.190 0.000 1.102 77 F CA -0.155 57.866 58.000 0.036 0.000 1.196 77 F CB 1.330 40.255 39.000 -0.126 0.000 1.144 77 F HN -0.126 nan 8.300 nan 0.000 0.541 78 S N 1.606 117.415 115.700 0.183 0.000 2.855 78 S HA 0.133 4.604 4.470 0.001 0.000 0.249 78 S C -0.160 174.495 174.600 0.092 0.000 1.033 78 S CA -0.874 57.398 58.200 0.120 0.000 1.038 78 S CB -0.834 62.368 63.200 0.004 0.000 0.960 78 S HN 0.633 nan 8.310 nan 0.000 0.548 79 N N 1.879 120.701 118.700 0.203 0.000 2.453 79 N HA 0.152 4.893 4.740 0.001 0.000 0.253 79 N C -0.054 175.471 175.510 0.026 0.000 1.252 79 N CA -0.426 52.687 53.050 0.106 0.000 0.917 79 N CB 0.581 39.161 38.487 0.155 0.000 1.117 79 N HN 0.312 nan 8.380 nan 0.000 0.442 80 L N 1.076 122.231 121.223 -0.114 0.000 2.514 80 L HA -0.050 4.291 4.340 0.001 0.000 0.280 80 L C 1.985 178.759 176.870 -0.160 0.000 1.223 80 L CA -0.289 54.420 54.840 -0.218 0.000 0.864 80 L CB 0.320 42.131 42.059 -0.413 0.000 1.118 80 L HN 0.492 nan 8.230 nan 0.000 0.494 81 L N 2.340 123.456 121.223 -0.177 0.000 2.191 81 L HA -0.214 4.127 4.340 0.001 0.000 0.212 81 L C 2.185 178.792 176.870 -0.439 0.000 1.103 81 L CA 0.580 55.281 54.840 -0.231 0.000 0.769 81 L CB -0.324 41.632 42.059 -0.173 0.000 0.908 81 L HN 0.643 nan 8.230 nan 0.000 0.438 82 L N 0.324 121.340 121.223 -0.346 0.000 2.079 82 L HA -0.163 4.178 4.340 0.001 0.000 0.210 82 L C 2.481 179.231 176.870 -0.201 0.000 1.081 82 L CA 1.915 56.590 54.840 -0.275 0.000 0.752 82 L CB -0.381 41.601 42.059 -0.128 0.000 0.896 82 L HN 0.193 nan 8.230 nan 0.000 0.433 83 V N -1.873 117.945 119.914 -0.160 0.000 2.809 83 V HA -0.130 3.991 4.120 0.001 0.000 0.256 83 V C 2.112 178.157 176.094 -0.082 0.000 1.080 83 V CA 1.434 63.685 62.300 -0.082 0.000 1.102 83 V CB -1.256 30.546 31.823 -0.035 0.000 0.705 83 V HN 0.758 nan 8.190 nan 0.000 0.475 84 E N -0.070 120.057 120.200 -0.121 0.000 2.481 84 E HA -0.014 4.337 4.350 0.001 0.000 0.195 84 E C 0.461 176.972 176.600 -0.148 0.000 1.047 84 E CA -0.338 55.998 56.400 -0.107 0.000 0.867 84 E CB -0.152 29.503 29.700 -0.075 0.000 0.858 84 E HN 0.595 nan 8.360 nan 0.000 0.513 85 Q N 2.359 122.024 119.800 -0.225 0.000 2.349 85 Q HA 0.140 4.480 4.340 0.001 0.000 0.287 85 Q C -2.121 173.717 176.000 -0.270 0.000 1.044 85 Q CA -1.863 53.762 55.803 -0.298 0.000 0.918 85 Q CB -0.010 28.592 28.738 -0.227 0.000 1.242 85 Q HN 0.164 nan 8.270 nan 0.000 0.405 86 P HA 0.031 nan 4.420 nan 0.000 0.269 86 P C 0.444 177.673 177.300 -0.118 0.000 1.215 86 P CA -0.214 62.724 63.100 -0.269 0.000 0.780 86 P CB 0.587 32.097 31.700 -0.316 0.000 0.898 87 N N 0.936 119.585 118.700 -0.086 0.000 2.149 87 N HA -0.124 4.617 4.740 0.001 0.000 0.188 87 N C 1.470 177.041 175.510 0.103 0.000 1.019 87 N CA 1.656 54.734 53.050 0.046 0.000 0.857 87 N CB -0.942 37.443 38.487 -0.171 0.000 0.997 87 N HN 0.701 nan 8.380 nan 0.000 0.426 88 G N 1.222 110.011 108.800 -0.017 0.000 2.596 88 G HA2 -0.378 3.583 3.960 0.001 0.000 0.295 88 G HA3 -0.378 3.583 3.960 0.001 0.000 0.295 88 G C 0.066 175.032 174.900 0.110 0.000 1.240 88 G CA 0.618 45.733 45.100 0.027 0.000 0.985 88 G HN 0.656 nan 8.290 nan 0.000 0.555 89 N N -0.195 118.611 118.700 0.177 0.000 2.448 89 N HA 0.547 5.288 4.740 0.001 0.000 0.274 89 N C 0.971 176.739 175.510 0.431 0.000 1.239 89 N CA 0.014 53.236 53.050 0.288 0.000 0.982 89 N CB 0.136 38.730 38.487 0.179 0.000 1.199 89 N HN 0.615 nan 8.380 nan 0.000 0.576 90 F N 0.153 120.237 119.950 0.224 0.000 2.154 90 F HA -0.081 4.446 4.527 0.001 0.000 0.301 90 F C 2.190 177.948 175.800 -0.070 0.000 1.087 90 F CA 1.799 59.769 58.000 -0.051 0.000 1.274 90 F CB -0.931 37.920 39.000 -0.247 0.000 1.009 90 F HN 0.625 nan 8.300 nan 0.000 0.485 91 A N 0.063 122.826 122.820 -0.094 0.000 1.877 91 A HA -0.207 4.114 4.320 0.001 0.000 0.216 91 A C 2.077 179.580 177.584 -0.136 0.000 1.186 91 A CA 1.973 53.902 52.037 -0.181 0.000 0.620 91 A CB -1.031 17.943 19.000 -0.044 0.000 0.822 91 A HN 0.442 nan 8.150 nan 0.000 0.443 92 D N -0.623 119.771 120.400 -0.010 0.000 2.117 92 D HA -0.103 4.537 4.640 0.001 0.000 0.197 92 D C 1.984 178.289 176.300 0.008 0.000 0.987 92 D CA 1.857 55.871 54.000 0.024 0.000 0.829 92 D CB -0.739 40.107 40.800 0.078 0.000 0.961 92 D HN 0.384 nan 8.370 nan 0.000 0.460 93 T N 1.489 116.075 114.554 0.053 0.000 2.708 93 T HA -0.100 4.250 4.350 0.001 0.000 0.266 93 T C 1.979 176.605 174.700 -0.123 0.000 1.037 93 T CA 0.425 62.560 62.100 0.059 0.000 1.146 93 T CB -0.014 68.993 68.868 0.232 0.000 0.865 93 T HN 0.057 nan 8.240 nan 0.000 0.435 94 I N 1.590 121.952 120.570 -0.346 0.000 2.226 94 I HA -0.109 4.062 4.170 0.001 0.000 0.245 94 I C 2.860 178.852 176.117 -0.208 0.000 1.100 94 I CA 1.049 62.131 61.300 -0.363 0.000 1.374 94 I CB -1.633 35.991 38.000 -0.626 0.000 1.057 94 I HN 0.176 nan 8.210 nan 0.000 0.413 95 A N 0.709 123.384 122.820 -0.242 0.000 1.858 95 A HA -0.251 4.069 4.320 0.001 0.000 0.216 95 A C 2.561 179.855 177.584 -0.482 0.000 1.190 95 A CA 1.873 53.667 52.037 -0.406 0.000 0.617 95 A CB -0.736 18.070 19.000 -0.324 0.000 0.827 95 A HN 0.345 nan 8.150 nan 0.000 0.443 96 R N -0.966 119.426 120.500 -0.180 0.000 2.096 96 R HA -0.262 4.078 4.340 0.001 0.000 0.240 96 R C 2.414 178.736 176.300 0.038 0.000 1.139 96 R CA 2.186 58.272 56.100 -0.023 0.000 0.952 96 R CB -0.323 29.995 30.300 0.030 0.000 0.854 96 R HN 0.535 nan 8.270 nan 0.000 0.436 97 Q N -0.455 119.374 119.800 0.048 0.000 2.061 97 Q HA -0.219 4.121 4.340 0.001 0.000 0.204 97 Q C 1.787 177.918 176.000 0.218 0.000 0.984 97 Q CA 2.000 57.886 55.803 0.139 0.000 0.846 97 Q CB -0.606 28.227 28.738 0.159 0.000 0.902 97 Q HN 0.497 nan 8.270 nan 0.000 0.421 98 Y N -0.268 120.051 120.300 0.031 0.000 2.145 98 Y HA -0.235 4.316 4.550 0.001 0.000 0.286 98 Y C 1.643 177.721 175.900 0.297 0.000 1.145 98 Y CA 1.611 59.770 58.100 0.100 0.000 1.148 98 Y CB -0.536 37.913 38.460 -0.018 0.000 0.981 98 Y HN 0.146 nan 8.280 nan 0.000 0.507 99 F N -0.532 119.502 119.950 0.139 0.000 2.126 99 F HA -0.207 4.321 4.527 0.001 0.000 0.299 99 F C 2.419 178.391 175.800 0.287 0.000 1.096 99 F CA 1.055 59.201 58.000 0.243 0.000 1.255 99 F CB -1.448 37.765 39.000 0.354 0.000 0.997 99 F HN 0.160 nan 8.300 nan 0.000 0.479 100 I N 0.168 120.927 120.570 0.314 0.000 2.406 100 I HA -0.190 3.980 4.170 0.001 0.000 0.249 100 I C 1.926 178.126 176.117 0.137 0.000 1.122 100 I CA 1.282 62.654 61.300 0.120 0.000 1.431 100 I CB -0.559 37.426 38.000 -0.025 0.000 1.087 100 I HN -0.097 nan 8.210 nan 0.000 0.424 101 D N 0.792 121.328 120.400 0.227 0.000 2.097 101 D HA -0.144 4.497 4.640 0.001 0.000 0.195 101 D C 2.278 178.723 176.300 0.241 0.000 0.989 101 D CA 1.545 55.724 54.000 0.299 0.000 0.827 101 D CB -0.414 40.594 40.800 0.346 0.000 0.966 101 D HN 0.412 nan 8.370 nan 0.000 0.456 102 A N 0.152 123.053 122.820 0.135 0.000 1.940 102 A HA -0.185 4.136 4.320 0.001 0.000 0.219 102 A C 2.158 179.950 177.584 0.346 0.000 1.176 102 A CA 1.472 53.551 52.037 0.069 0.000 0.631 102 A CB -1.161 17.616 19.000 -0.372 0.000 0.814 102 A HN 0.392 nan 8.150 nan 0.000 0.446 103 W N 0.021 121.500 121.300 0.298 0.000 2.379 103 W HA -0.148 4.512 4.660 0.001 0.000 0.307 103 W C 2.255 178.783 176.519 0.014 0.000 1.200 103 W CA 2.049 59.489 57.345 0.157 0.000 1.297 103 W CB -0.564 28.835 29.460 -0.102 0.000 1.140 103 W HN 0.589 nan 8.180 nan 0.000 0.507 104 H N -1.500 117.615 119.070 0.075 0.000 2.352 104 H HA -0.211 4.346 4.556 0.001 0.000 0.299 104 H C 2.199 177.386 175.328 -0.235 0.000 1.097 104 H CA 1.818 57.701 56.048 -0.275 0.000 1.311 104 H CB -0.301 29.546 29.762 0.143 0.000 1.377 104 H HN -0.040 nan 8.280 nan 0.000 0.504 105 V N 0.873 120.863 119.914 0.128 0.000 2.287 105 V HA -0.311 3.810 4.120 0.001 0.000 0.248 105 V C 2.652 178.746 176.094 -0.000 0.000 1.053 105 V CA 1.761 64.118 62.300 0.094 0.000 1.027 105 V CB -0.855 31.028 31.823 0.100 0.000 0.646 105 V HN 0.557 nan 8.190 nan 0.000 0.447 106 A N -0.478 122.314 122.820 -0.046 0.000 1.933 106 A HA -0.183 4.138 4.320 0.001 0.000 0.218 106 A C 2.146 179.612 177.584 -0.197 0.000 1.175 106 A CA 2.148 54.135 52.037 -0.084 0.000 0.628 106 A CB -0.502 18.482 19.000 -0.028 0.000 0.814 106 A HN 0.481 nan 8.150 nan 0.000 0.444 107 L N -1.736 119.228 121.223 -0.432 0.000 2.023 107 L HA 0.038 4.378 4.340 0.001 0.000 0.205 107 L C 2.076 178.770 176.870 -0.294 0.000 1.073 107 L CA 1.945 56.445 54.840 -0.566 0.000 0.745 107 L CB -0.659 40.710 42.059 -1.151 0.000 0.900 107 L HN 0.281 nan 8.230 nan 0.000 0.435 108 F N -0.084 119.806 119.950 -0.100 0.000 2.325 108 F HA -0.070 4.458 4.527 0.001 0.000 0.299 108 F C 2.446 178.226 175.800 -0.032 0.000 1.090 108 F CA 1.272 59.247 58.000 -0.042 0.000 1.392 108 F CB -1.779 37.202 39.000 -0.032 0.000 1.053 108 F HN 0.066 nan 8.300 nan 0.000 0.521 109 T N -0.418 114.205 114.554 0.115 0.000 2.720 109 T HA -0.231 4.120 4.350 0.001 0.000 0.268 109 T C 2.142 176.866 174.700 0.039 0.000 1.037 109 T CA 1.660 63.795 62.100 0.059 0.000 1.144 109 T CB -0.183 68.700 68.868 0.025 0.000 0.864 109 T HN 0.030 nan 8.240 nan 0.000 0.444 110 R N 0.282 120.791 120.500 0.016 0.000 2.075 110 R HA 0.182 4.523 4.340 0.001 0.000 0.226 110 R C 2.110 178.435 176.300 0.042 0.000 1.114 110 R CA 0.602 56.708 56.100 0.011 0.000 0.972 110 R CB -0.702 29.586 30.300 -0.021 0.000 0.869 110 R HN 0.210 nan 8.270 nan 0.000 0.437 111 L N 1.152 122.423 121.223 0.080 0.000 2.362 111 L HA -0.005 4.336 4.340 0.001 0.000 0.219 111 L C 1.667 178.611 176.870 0.122 0.000 1.134 111 L CA 1.428 56.350 54.840 0.137 0.000 0.807 111 L CB -0.333 41.872 42.059 0.244 0.000 0.927 111 L HN 0.347 nan 8.230 nan 0.000 0.447 112 M N -3.200 116.459 119.600 0.097 0.000 2.682 112 M HA 0.074 4.554 4.480 0.001 0.000 0.235 112 M C 0.773 177.090 176.300 0.028 0.000 1.114 112 M CA 0.973 56.303 55.300 0.049 0.000 1.053 112 M CB -0.199 32.419 32.600 0.030 0.000 1.599 112 M HN 0.000 nan 8.290 nan 0.000 0.520 113 E N 0.827 121.047 120.200 0.033 0.000 2.538 113 E HA 0.252 4.602 4.350 0.001 0.000 0.207 113 E C 0.197 176.809 176.600 0.020 0.000 1.002 113 E CA -0.107 56.305 56.400 0.019 0.000 0.952 113 E CB 0.673 30.381 29.700 0.014 0.000 1.031 113 E HN 0.478 nan 8.360 nan 0.000 0.476 114 S N -0.050 115.671 115.700 0.035 0.000 2.566 114 S HA 0.030 4.501 4.470 0.001 0.000 0.280 114 S C 1.158 175.771 174.600 0.021 0.000 1.343 114 S CA -0.039 58.183 58.200 0.036 0.000 1.036 114 S CB 0.693 63.935 63.200 0.070 0.000 0.866 114 S HN 0.241 nan 8.310 nan 0.000 0.526 115 R N 0.860 121.370 120.500 0.016 0.000 2.276 115 R HA 0.059 4.399 4.340 0.001 0.000 0.203 115 R C 0.095 176.408 176.300 0.022 0.000 1.017 115 R CA 0.392 56.499 56.100 0.012 0.000 1.010 115 R CB 0.071 30.374 30.300 0.005 0.000 0.900 115 R HN 0.632 nan 8.270 nan 0.000 0.469 116 D N 0.892 121.315 120.400 0.038 0.000 2.339 116 D HA 0.048 4.689 4.640 0.001 0.000 0.241 116 D C -1.673 174.633 176.300 0.010 0.000 1.183 116 D CA -2.155 51.878 54.000 0.055 0.000 0.859 116 D CB 1.691 42.565 40.800 0.123 0.000 1.067 116 D HN -0.051 nan 8.370 nan 0.000 0.484 117 P HA -0.174 nan 4.420 nan 0.000 0.215 117 P C 1.061 178.286 177.300 -0.124 0.000 1.153 117 P CA 1.209 64.276 63.100 -0.055 0.000 0.853 117 P CB 0.569 32.241 31.700 -0.046 0.000 0.788 118 Q N -0.303 119.362 119.800 -0.225 0.000 2.084 118 Q HA -0.061 4.279 4.340 0.001 0.000 0.202 118 Q C 2.456 178.241 176.000 -0.360 0.000 0.978 118 Q CA 1.228 56.766 55.803 -0.442 0.000 0.844 118 Q CB -1.013 27.106 28.738 -1.031 0.000 0.898 118 Q HN 0.239 nan 8.270 nan 0.000 0.426 119 L N -0.350 120.761 121.223 -0.187 0.000 2.093 119 L HA -0.140 4.200 4.340 0.001 0.000 0.208 119 L C 2.294 179.175 176.870 0.018 0.000 1.085 119 L CA 0.939 55.798 54.840 0.031 0.000 0.755 119 L CB -0.611 41.580 42.059 0.221 0.000 0.904 119 L HN 0.253 nan 8.230 nan 0.000 0.435 120 A N 0.035 122.846 122.820 -0.015 0.000 1.930 120 A HA -0.138 4.183 4.320 0.001 0.000 0.217 120 A C 2.526 180.068 177.584 -0.070 0.000 1.175 120 A CA 1.633 53.659 52.037 -0.017 0.000 0.627 120 A CB -0.571 18.419 19.000 -0.017 0.000 0.815 120 A HN 0.395 nan 8.150 nan 0.000 0.443 121 A N 0.094 122.843 122.820 -0.119 0.000 1.873 121 A HA -0.066 4.255 4.320 0.001 0.000 0.215 121 A C 2.108 179.570 177.584 -0.204 0.000 1.186 121 A CA 1.497 53.445 52.037 -0.149 0.000 0.616 121 A CB -0.642 18.260 19.000 -0.163 0.000 0.823 121 A HN 0.481 nan 8.150 nan 0.000 0.442 122 I N -0.102 120.302 120.570 -0.278 0.000 2.163 122 I HA -0.254 3.917 4.170 0.001 0.000 0.243 122 I C 2.683 178.546 176.117 -0.424 0.000 1.085 122 I CA 1.584 62.623 61.300 -0.435 0.000 1.347 122 I CB -0.331 37.237 38.000 -0.719 0.000 1.044 122 I HN 0.219 nan 8.210 nan 0.000 0.408 123 S N 0.634 116.178 115.700 -0.260 0.000 2.382 123 S HA -0.150 4.321 4.470 0.001 0.000 0.228 123 S C 2.278 176.758 174.600 -0.200 0.000 1.027 123 S CA 1.223 59.291 58.200 -0.220 0.000 0.991 123 S CB -0.385 62.868 63.200 0.090 0.000 0.823 123 S HN 0.547 nan 8.310 nan 0.000 0.469 124 A N 1.785 124.522 122.820 -0.139 0.000 1.908 124 A HA -0.173 4.147 4.320 0.001 0.000 0.218 124 A C 2.065 179.569 177.584 -0.133 0.000 1.181 124 A CA 1.588 53.563 52.037 -0.104 0.000 0.627 124 A CB -0.393 18.556 19.000 -0.085 0.000 0.818 124 A HN 0.464 nan 8.150 nan 0.000 0.445 125 K N -0.633 119.655 120.400 -0.187 0.000 2.116 125 K HA 0.100 4.421 4.320 0.001 0.000 0.203 125 K C 2.333 178.799 176.600 -0.224 0.000 1.052 125 K CA 0.858 57.038 56.287 -0.179 0.000 0.952 125 K CB -0.255 32.133 32.500 -0.186 0.000 0.729 125 K HN 0.419 nan 8.250 nan 0.000 0.446 126 A N 1.563 124.152 122.820 -0.386 0.000 1.902 126 A HA -0.165 4.156 4.320 0.001 0.000 0.217 126 A C 2.102 179.502 177.584 -0.307 0.000 1.181 126 A CA 1.179 52.893 52.037 -0.538 0.000 0.623 126 A CB -0.442 17.759 19.000 -1.333 0.000 0.818 126 A HN 0.232 nan 8.150 nan 0.000 0.443 127 I N 0.013 120.474 120.570 -0.183 0.000 2.286 127 I HA -0.210 3.960 4.170 0.001 0.000 0.248 127 I C 2.106 178.205 176.117 -0.030 0.000 1.115 127 I CA 1.588 62.896 61.300 0.013 0.000 1.392 127 I CB -0.299 37.736 38.000 0.057 0.000 1.065 127 I HN 0.272 nan 8.210 nan 0.000 0.418 128 K N 0.093 120.460 120.400 -0.056 0.000 2.057 128 K HA -0.202 4.119 4.320 0.001 0.000 0.207 128 K C 1.973 178.578 176.600 0.008 0.000 1.049 128 K CA 1.926 58.197 56.287 -0.028 0.000 0.931 128 K CB -0.215 32.289 32.500 0.008 0.000 0.714 128 K HN 0.481 nan 8.250 nan 0.000 0.440 129 E N 0.572 120.743 120.200 -0.048 0.000 2.051 129 E HA -0.094 4.257 4.350 0.001 0.000 0.189 129 E C 2.120 178.398 176.600 -0.537 0.000 0.979 129 E CA 0.772 57.083 56.400 -0.148 0.000 0.803 129 E CB -0.102 29.522 29.700 -0.126 0.000 0.761 129 E HN 0.292 nan 8.360 nan 0.000 0.451 130 A N 1.803 124.423 122.820 -0.333 0.000 1.948 130 A HA -0.250 4.071 4.320 0.001 0.000 0.220 130 A C 2.060 179.645 177.584 0.002 0.000 1.177 130 A CA 1.472 53.438 52.037 -0.119 0.000 0.636 130 A CB -0.486 18.670 19.000 0.261 0.000 0.815 130 A HN 0.087 nan 8.150 nan 0.000 0.449 131 R N -1.938 118.541 120.500 -0.035 0.000 2.083 131 R HA -0.174 4.167 4.340 0.001 0.000 0.237 131 R C 2.047 178.335 176.300 -0.021 0.000 1.137 131 R CA 1.848 57.917 56.100 -0.053 0.000 0.951 131 R CB -0.591 29.601 30.300 -0.180 0.000 0.851 131 R HN 0.645 nan 8.270 nan 0.000 0.434 132 Y N 0.424 120.753 120.300 0.049 0.000 2.181 132 Y HA -0.218 4.333 4.550 0.001 0.000 0.288 132 Y C 2.299 178.374 175.900 0.292 0.000 1.146 132 Y CA 1.529 59.713 58.100 0.139 0.000 1.164 132 Y CB -0.739 37.789 38.460 0.114 0.000 0.982 132 Y HN 0.289 nan 8.280 nan 0.000 0.515 133 H N -1.582 117.694 119.070 0.344 0.000 2.319 133 H HA -0.203 4.353 4.556 0.001 0.000 0.299 133 H C 2.131 177.682 175.328 0.372 0.000 1.092 133 H CA 1.025 57.273 56.048 0.334 0.000 1.302 133 H CB -0.301 29.644 29.762 0.305 0.000 1.373 133 H HN 0.212 nan 8.280 nan 0.000 0.497 134 L N 1.473 122.944 121.223 0.413 0.000 2.046 134 L HA -0.155 4.185 4.340 0.001 0.000 0.208 134 L C 2.331 179.394 176.870 0.322 0.000 1.077 134 L CA 1.422 56.470 54.840 0.347 0.000 0.747 134 L CB -0.457 41.745 42.059 0.238 0.000 0.896 134 L HN 0.085 nan 8.230 nan 0.000 0.432 135 R N -1.396 119.270 120.500 0.276 0.000 2.094 135 R HA -0.256 4.085 4.340 0.001 0.000 0.239 135 R C 2.304 178.756 176.300 0.253 0.000 1.137 135 R CA 2.164 58.399 56.100 0.226 0.000 0.943 135 R CB -0.970 29.462 30.300 0.221 0.000 0.850 135 R HN 0.420 nan 8.270 nan 0.000 0.433 136 F N 1.799 121.883 119.950 0.223 0.000 2.102 136 F HA -0.257 4.271 4.527 0.001 0.000 0.298 136 F C 2.610 178.571 175.800 0.267 0.000 1.105 136 F CA 2.001 60.149 58.000 0.247 0.000 1.239 136 F CB -0.354 38.820 39.000 0.289 0.000 0.991 136 F HN 0.013 nan 8.300 nan 0.000 0.474 137 S N 0.366 116.252 115.700 0.311 0.000 2.371 137 S HA -0.166 4.305 4.470 0.001 0.000 0.224 137 S C 2.272 176.862 174.600 -0.017 0.000 1.029 137 S CA 0.870 59.172 58.200 0.170 0.000 0.978 137 S CB -0.801 62.624 63.200 0.374 0.000 0.833 137 S HN 0.497 nan 8.310 nan 0.000 0.466 138 R N 1.500 122.022 120.500 0.036 0.000 2.081 138 R HA -0.047 4.294 4.340 0.001 0.000 0.235 138 R C 2.515 178.678 176.300 -0.229 0.000 1.131 138 R CA 1.481 57.440 56.100 -0.235 0.000 0.960 138 R CB -1.135 29.183 30.300 0.031 0.000 0.856 138 R HN 0.556 nan 8.270 nan 0.000 0.436 139 G N -0.229 108.469 108.800 -0.171 0.000 2.446 139 G HA2 -0.278 3.683 3.960 0.001 0.000 0.217 139 G HA3 -0.278 3.683 3.960 0.001 0.000 0.217 139 G C 1.086 175.754 174.900 -0.386 0.000 1.168 139 G CA 0.694 45.626 45.100 -0.279 0.000 0.771 139 G HN 0.459 nan 8.290 nan 0.000 0.551 140 W N -0.011 121.094 121.300 -0.326 0.000 2.436 140 W HA 0.155 4.816 4.660 0.001 0.000 0.284 140 W C 2.394 178.738 176.519 -0.292 0.000 1.225 140 W CA 0.150 57.303 57.345 -0.319 0.000 1.271 140 W CB -0.203 28.973 29.460 -0.473 0.000 1.114 140 W HN 0.203 nan 8.180 nan 0.000 0.559 141 L N 0.964 122.105 121.223 -0.136 0.000 1.989 141 L HA -0.233 4.108 4.340 0.001 0.000 0.211 141 L C 2.255 179.036 176.870 -0.149 0.000 1.071 141 L CA 2.208 56.923 54.840 -0.208 0.000 0.749 141 L CB -1.136 40.663 42.059 -0.433 0.000 0.890 141 L HN 0.048 nan 8.230 nan 0.000 0.431 142 E N -0.649 119.447 120.200 -0.172 0.000 2.038 142 E HA -0.268 4.082 4.350 0.001 0.000 0.195 142 E C 2.392 178.936 176.600 -0.092 0.000 1.000 142 E CA 1.386 57.708 56.400 -0.130 0.000 0.803 142 E CB -0.099 29.517 29.700 -0.140 0.000 0.750 142 E HN 0.469 nan 8.360 nan 0.000 0.448 143 R N 0.026 120.457 120.500 -0.114 0.000 2.091 143 R HA -0.137 4.204 4.340 0.001 0.000 0.238 143 R C 2.578 178.911 176.300 0.055 0.000 1.136 143 R CA 1.217 57.275 56.100 -0.070 0.000 0.959 143 R CB -0.261 29.914 30.300 -0.209 0.000 0.856 143 R HN 0.277 nan 8.270 nan 0.000 0.437 144 L N -0.987 120.301 121.223 0.109 0.000 2.109 144 L HA -0.052 4.289 4.340 0.001 0.000 0.207 144 L C 2.539 179.432 176.870 0.039 0.000 1.086 144 L CA 1.218 56.122 54.840 0.108 0.000 0.760 144 L CB -0.702 41.407 42.059 0.083 0.000 0.910 144 L HN 0.363 nan 8.230 nan 0.000 0.437 145 G N 0.326 109.126 108.800 0.000 0.000 2.402 145 G HA2 -0.244 3.716 3.960 0.001 0.000 0.216 145 G HA3 -0.244 3.716 3.960 0.001 0.000 0.216 145 G C 1.015 175.912 174.900 -0.006 0.000 1.162 145 G CA 0.616 45.709 45.100 -0.012 0.000 0.777 145 G HN 0.471 nan 8.290 nan 0.000 0.539 146 N N 0.612 119.306 118.700 -0.010 0.000 2.375 146 N HA 0.320 5.060 4.740 0.001 0.000 0.220 146 N C 1.037 176.549 175.510 0.004 0.000 1.170 146 N CA -0.079 52.965 53.050 -0.010 0.000 0.833 146 N CB 0.684 39.156 38.487 -0.025 0.000 1.069 146 N HN 0.340 nan 8.380 nan 0.000 0.479 147 G N -0.469 108.342 108.800 0.019 0.000 3.019 147 G HA2 -0.024 3.937 3.960 0.001 0.000 0.152 147 G HA3 -0.024 3.937 3.960 0.001 0.000 0.152 147 G C 0.546 175.463 174.900 0.028 0.000 1.320 147 G CA -0.258 44.862 45.100 0.033 0.000 1.013 147 G HN 0.033 nan 8.290 nan 0.000 0.593 148 T N 0.195 114.771 114.554 0.037 0.000 3.427 148 T HA 0.094 4.445 4.350 0.001 0.000 0.256 148 T C 1.130 175.845 174.700 0.024 0.000 1.172 148 T CA 1.428 63.547 62.100 0.031 0.000 1.018 148 T CB -0.825 68.064 68.868 0.036 0.000 0.981 148 T HN 0.505 nan 8.240 nan 0.000 0.555 149 D N -1.137 119.276 120.400 0.021 0.000 3.587 149 D HA -0.205 4.436 4.640 0.001 0.000 0.199 149 D C 1.396 177.707 176.300 0.019 0.000 1.393 149 D CA 1.744 55.753 54.000 0.016 0.000 2.278 149 D CB -1.295 39.513 40.800 0.012 0.000 1.271 149 D HN 0.422 nan 8.370 nan 0.000 0.427 150 V N 1.063 120.991 119.914 0.024 0.000 2.332 150 V HA -0.231 3.889 4.120 0.001 0.000 0.248 150 V C 2.568 178.682 176.094 0.035 0.000 1.055 150 V CA 2.676 64.993 62.300 0.028 0.000 1.038 150 V CB -0.582 31.260 31.823 0.030 0.000 0.651 150 V HN 0.340 nan 8.190 nan 0.000 0.450 151 S N 0.325 116.050 115.700 0.041 0.000 2.356 151 S HA -0.140 4.331 4.470 0.001 0.000 0.223 151 S C 2.092 176.714 174.600 0.037 0.000 1.032 151 S CA 1.762 59.992 58.200 0.051 0.000 1.005 151 S CB -0.674 62.565 63.200 0.064 0.000 0.867 151 S HN 0.654 nan 8.310 nan 0.000 0.449 152 G N 0.296 109.111 108.800 0.026 0.000 2.421 152 G HA2 -0.213 3.748 3.960 0.001 0.000 0.216 152 G HA3 -0.213 3.748 3.960 0.001 0.000 0.216 152 G C 1.414 176.322 174.900 0.013 0.000 1.171 152 G CA 0.862 45.971 45.100 0.014 0.000 0.775 152 G HN 0.588 nan 8.290 nan 0.000 0.543 153 Q N -0.002 119.808 119.800 0.016 0.000 2.061 153 Q HA -0.094 4.247 4.340 0.001 0.000 0.204 153 Q C 2.714 178.728 176.000 0.023 0.000 0.984 153 Q CA 1.357 57.170 55.803 0.017 0.000 0.846 153 Q CB -0.067 28.682 28.738 0.018 0.000 0.902 153 Q HN 0.204 nan 8.270 nan 0.000 0.421 154 K N 0.206 120.623 120.400 0.029 0.000 2.032 154 K HA -0.159 4.162 4.320 0.001 0.000 0.209 154 K C 1.960 178.576 176.600 0.026 0.000 1.048 154 K CA 1.178 57.486 56.287 0.035 0.000 0.927 154 K CB -0.382 32.146 32.500 0.046 0.000 0.712 154 K HN 0.201 nan 8.250 nan 0.000 0.441 155 M N 1.479 121.088 119.600 0.015 0.000 2.117 155 M HA -0.183 4.298 4.480 0.001 0.000 0.262 155 M C 2.198 178.507 176.300 0.014 0.000 1.065 155 M CA 1.676 56.974 55.300 -0.003 0.000 1.114 155 M CB -0.374 32.217 32.600 -0.014 0.000 1.361 155 M HN 0.076 nan 8.290 nan 0.000 0.408 156 Q N -0.102 119.709 119.800 0.019 0.000 2.084 156 Q HA -0.190 4.150 4.340 0.001 0.000 0.202 156 Q C 2.005 178.031 176.000 0.044 0.000 0.978 156 Q CA 2.098 57.916 55.803 0.025 0.000 0.844 156 Q CB -0.291 28.451 28.738 0.007 0.000 0.898 156 Q HN 0.687 nan 8.270 nan 0.000 0.426 157 Q N -0.699 119.126 119.800 0.042 0.000 2.124 157 Q HA -0.126 4.215 4.340 0.001 0.000 0.202 157 Q C 2.011 178.061 176.000 0.084 0.000 0.977 157 Q CA 1.382 57.219 55.803 0.056 0.000 0.850 157 Q CB -0.284 28.483 28.738 0.047 0.000 0.901 157 Q HN 0.518 nan 8.270 nan 0.000 0.429 158 A N 0.858 123.722 122.820 0.073 0.000 1.858 158 A HA -0.205 4.116 4.320 0.001 0.000 0.216 158 A C 2.032 179.707 177.584 0.152 0.000 1.190 158 A CA 1.371 53.458 52.037 0.083 0.000 0.617 158 A CB -0.699 18.314 19.000 0.022 0.000 0.827 158 A HN 0.326 nan 8.150 nan 0.000 0.443 159 I N 0.166 120.838 120.570 0.171 0.000 2.226 159 I HA -0.284 3.886 4.170 0.001 0.000 0.245 159 I C 2.153 178.519 176.117 0.414 0.000 1.100 159 I CA 1.316 62.834 61.300 0.363 0.000 1.374 159 I CB -0.495 37.696 38.000 0.318 0.000 1.057 159 I HN 0.297 nan 8.210 nan 0.000 0.413 160 N N 1.068 119.902 118.700 0.224 0.000 2.084 160 N HA -0.179 4.562 4.740 0.001 0.000 0.190 160 N C 1.778 177.418 175.510 0.217 0.000 1.030 160 N CA 1.316 54.470 53.050 0.173 0.000 0.849 160 N CB -0.301 38.233 38.487 0.079 0.000 1.012 160 N HN 0.317 nan 8.380 nan 0.000 0.423 161 K N 0.315 120.836 120.400 0.202 0.000 2.097 161 K HA 0.015 4.336 4.320 0.001 0.000 0.206 161 K C 1.703 178.468 176.600 0.274 0.000 1.049 161 K CA 0.821 57.228 56.287 0.199 0.000 0.933 161 K CB -0.075 32.535 32.500 0.185 0.000 0.717 161 K HN 0.154 nan 8.250 nan 0.000 0.442 162 L N -0.622 120.844 121.223 0.404 0.000 2.529 162 L HA -0.016 4.325 4.340 0.001 0.000 0.223 162 L C 1.980 179.177 176.870 0.544 0.000 1.113 162 L CA -0.137 55.040 54.840 0.561 0.000 0.861 162 L CB -0.189 42.218 42.059 0.581 0.000 1.012 162 L HN 0.407 nan 8.230 nan 0.000 0.461 163 W N 2.725 124.201 121.300 0.292 0.000 2.350 163 W HA -0.223 4.438 4.660 0.002 0.000 0.289 163 W C 2.416 179.025 176.519 0.150 0.000 1.215 163 W CA 1.735 59.215 57.345 0.224 0.000 1.236 163 W CB 0.009 29.578 29.460 0.182 0.000 1.130 163 W HN 0.303 nan 8.180 nan 0.000 0.541 164 R N -0.608 119.901 120.500 0.015 0.000 2.193 164 R HA -0.178 4.163 4.340 0.001 0.000 0.229 164 R C 1.358 177.519 176.300 -0.232 0.000 1.110 164 R CA 1.424 57.412 56.100 -0.186 0.000 0.988 164 R CB -1.377 28.637 30.300 -0.477 0.000 0.871 164 R HN 0.101 nan 8.270 nan 0.000 0.458 165 F N 1.741 121.721 119.950 0.050 0.000 2.765 165 F HA 0.148 4.676 4.527 0.001 0.000 0.302 165 F C 2.027 177.642 175.800 -0.309 0.000 1.111 165 F CA 0.681 58.631 58.000 -0.084 0.000 1.359 165 F CB 0.285 39.263 39.000 -0.037 0.000 1.097 165 F HN 0.115 nan 8.300 nan 0.000 0.577 166 T N -3.211 111.138 114.554 -0.342 0.000 3.054 166 T HA 0.141 4.492 4.350 0.001 0.000 0.259 166 T C 2.207 176.386 174.700 -0.869 0.000 1.092 166 T CA 0.766 62.413 62.100 -0.754 0.000 1.121 166 T CB -0.275 67.925 68.868 -1.112 0.000 0.912 166 T HN 0.125 nan 8.240 nan 0.000 0.489 167 A N 1.909 124.241 122.820 -0.813 0.000 1.930 167 A HA -0.031 4.289 4.320 0.001 0.000 0.217 167 A C 2.269 179.536 177.584 -0.527 0.000 1.175 167 A CA 1.569 53.156 52.037 -0.750 0.000 0.627 167 A CB -0.810 17.538 19.000 -1.087 0.000 0.815 167 A HN 0.639 nan 8.150 nan 0.000 0.443 168 E N -0.487 119.427 120.200 -0.478 0.000 2.209 168 E HA -0.193 4.158 4.350 0.001 0.000 0.196 168 E C 1.433 177.678 176.600 -0.592 0.000 0.993 168 E CA 0.827 56.983 56.400 -0.408 0.000 0.819 168 E CB -0.130 29.391 29.700 -0.299 0.000 0.745 168 E HN 0.408 nan 8.360 nan 0.000 0.477 169 L N -0.307 120.315 121.223 -1.002 0.000 2.191 169 L HA -0.142 4.199 4.340 0.001 0.000 0.212 169 L C 1.261 177.533 176.870 -0.997 0.000 1.103 169 L CA 1.508 55.490 54.840 -1.430 0.000 0.769 169 L CB -0.409 40.287 42.059 -2.271 0.000 0.908 169 L HN 0.227 nan 8.230 nan 0.000 0.438 170 F N -2.445 117.337 119.950 -0.279 0.000 2.688 170 F HA 0.269 4.797 4.527 0.001 0.000 0.310 170 F C 0.899 176.626 175.800 -0.121 0.000 1.098 170 F CA -1.394 56.512 58.000 -0.157 0.000 1.228 170 F CB -0.278 38.588 39.000 -0.223 0.000 1.042 170 F HN -0.124 nan 8.300 nan 0.000 0.557 171 D N 1.883 122.245 120.400 -0.064 0.000 2.351 171 D HA 0.452 5.093 4.640 0.001 0.000 0.251 171 D C -0.308 175.989 176.300 -0.005 0.000 1.137 171 D CA 0.297 54.268 54.000 -0.048 0.000 0.879 171 D CB 1.559 42.297 40.800 -0.103 0.000 1.181 171 D HN 0.164 nan 8.370 nan 0.000 0.448 172 A N 3.411 126.238 122.820 0.011 0.000 2.304 172 A HA 0.417 4.737 4.320 0.001 0.000 0.314 172 A C -0.283 177.309 177.584 0.014 0.000 1.187 172 A CA -0.832 51.221 52.037 0.026 0.000 0.810 172 A CB 1.058 20.078 19.000 0.033 0.000 1.183 172 A HN 0.590 nan 8.150 nan 0.000 0.487 173 D N 1.345 121.757 120.400 0.020 0.000 2.539 173 D HA 0.220 4.861 4.640 0.001 0.000 0.276 173 D C 0.654 176.962 176.300 0.014 0.000 1.206 173 D CA -0.438 53.569 54.000 0.012 0.000 1.081 173 D CB 0.247 41.053 40.800 0.010 0.000 1.142 173 D HN 0.474 nan 8.370 nan 0.000 0.595 174 E N -0.689 119.516 120.200 0.008 0.000 2.085 174 E HA -0.126 4.225 4.350 0.001 0.000 0.194 174 E C 2.057 178.658 176.600 0.002 0.000 0.994 174 E CA 0.920 57.322 56.400 0.003 0.000 0.801 174 E CB -0.215 29.485 29.700 0.001 0.000 0.743 174 E HN 0.430 nan 8.360 nan 0.000 0.453 175 I N 1.631 122.210 120.570 0.015 0.000 2.127 175 I HA -0.292 3.879 4.170 0.001 0.000 0.241 175 I C 2.002 178.116 176.117 -0.006 0.000 1.075 175 I CA 1.179 62.490 61.300 0.018 0.000 1.334 175 I CB -0.254 37.783 38.000 0.063 0.000 1.040 175 I HN 0.034 nan 8.210 nan 0.000 0.405 176 D N 0.935 121.356 120.400 0.036 0.000 2.106 176 D HA -0.199 4.442 4.640 0.001 0.000 0.191 176 D C 2.256 178.531 176.300 -0.040 0.000 0.997 176 D CA 1.676 55.686 54.000 0.016 0.000 0.834 176 D CB -0.339 40.510 40.800 0.081 0.000 0.956 176 D HN 0.349 nan 8.370 nan 0.000 0.448 177 I N 1.314 121.873 120.570 -0.018 0.000 2.179 177 I HA -0.269 3.902 4.170 0.001 0.000 0.242 177 I C 2.609 178.702 176.117 -0.040 0.000 1.088 177 I CA 1.144 62.429 61.300 -0.024 0.000 1.357 177 I CB -0.307 37.686 38.000 -0.012 0.000 1.051 177 I HN -0.076 nan 8.210 nan 0.000 0.409 178 A N 1.203 123.998 122.820 -0.042 0.000 1.851 178 A HA -0.178 4.143 4.320 0.001 0.000 0.216 178 A C 2.287 179.829 177.584 -0.070 0.000 1.195 178 A CA 1.628 53.637 52.037 -0.046 0.000 0.622 178 A CB -1.036 17.942 19.000 -0.036 0.000 0.831 178 A HN 0.400 nan 8.150 nan 0.000 0.444 179 L N -0.577 120.577 121.223 -0.115 0.000 2.201 179 L HA -0.117 4.223 4.340 0.001 0.000 0.212 179 L C 2.794 179.569 176.870 -0.159 0.000 1.105 179 L CA 1.045 55.785 54.840 -0.165 0.000 0.775 179 L CB -0.446 41.431 42.059 -0.303 0.000 0.913 179 L HN 0.335 nan 8.230 nan 0.000 0.440 180 S N 0.357 115.975 115.700 -0.138 0.000 2.348 180 S HA -0.201 4.270 4.470 0.001 0.000 0.221 180 S C 1.673 176.238 174.600 -0.059 0.000 1.033 180 S CA 1.747 59.892 58.200 -0.092 0.000 1.010 180 S CB -0.219 62.944 63.200 -0.061 0.000 0.891 180 S HN 0.612 nan 8.310 nan 0.000 0.442 181 E N 0.721 120.892 120.200 -0.048 0.000 2.516 181 E HA -0.022 4.329 4.350 0.001 0.000 0.199 181 E C 0.892 177.473 176.600 -0.033 0.000 1.069 181 E CA 0.514 56.894 56.400 -0.033 0.000 0.876 181 E CB -0.145 29.540 29.700 -0.026 0.000 0.843 181 E HN 0.530 nan 8.360 nan 0.000 0.530 182 E N 0.075 120.250 120.200 -0.043 0.000 2.481 182 E HA 0.102 4.453 4.350 0.001 0.000 0.198 182 E C 0.880 177.460 176.600 -0.033 0.000 1.027 182 E CA 0.203 56.582 56.400 -0.036 0.000 0.900 182 E CB 0.602 30.277 29.700 -0.041 0.000 0.993 182 E HN 0.481 nan 8.360 nan 0.000 0.482 183 G N 1.319 110.096 108.800 -0.038 0.000 2.162 183 G HA2 -0.315 3.645 3.960 0.001 0.000 0.260 183 G HA3 -0.315 3.645 3.960 0.001 0.000 0.260 183 G C 0.853 175.734 174.900 -0.031 0.000 0.976 183 G CA 0.657 45.740 45.100 -0.029 0.000 0.655 183 G HN 0.308 nan 8.290 nan 0.000 0.533 184 I N 0.576 121.112 120.570 -0.056 0.000 2.385 184 I HA 0.356 4.527 4.170 0.001 0.000 0.244 184 I C 1.885 177.938 176.117 -0.106 0.000 1.089 184 I CA 1.095 62.360 61.300 -0.057 0.000 1.410 184 I CB -0.140 37.822 38.000 -0.063 0.000 1.117 184 I HN 0.388 nan 8.210 nan 0.000 0.429 185 A N 0.642 123.316 122.820 -0.243 0.000 2.294 185 A HA 0.616 4.937 4.320 0.001 0.000 0.330 185 A C -0.505 177.005 177.584 -0.124 0.000 1.133 185 A CA -0.362 51.443 52.037 -0.388 0.000 0.836 185 A CB 0.917 19.324 19.000 -0.988 0.000 1.190 185 A HN -0.044 nan 8.150 nan 0.000 0.492 186 V N 2.029 121.955 119.914 0.021 0.000 2.461 186 V HA 0.151 4.271 4.120 0.001 0.000 0.275 186 V C 0.044 176.165 176.094 0.045 0.000 1.047 186 V CA -0.392 61.927 62.300 0.031 0.000 0.955 186 V CB 1.206 33.042 31.823 0.022 0.000 0.988 186 V HN 0.919 nan 8.190 nan 0.000 0.471 187 D N 7.111 127.522 120.400 0.018 0.000 2.346 187 D HA 0.170 4.811 4.640 0.001 0.000 0.260 187 D C -1.571 174.766 176.300 0.061 0.000 1.252 187 D CA -1.855 52.165 54.000 0.034 0.000 0.895 187 D CB 1.682 42.489 40.800 0.012 0.000 1.097 187 D HN 0.226 nan 8.370 nan 0.000 0.489 188 P HA -0.072 nan 4.420 nan 0.000 0.222 188 P C 1.035 178.459 177.300 0.206 0.000 1.147 188 P CA 0.837 64.037 63.100 0.167 0.000 0.790 188 P CB 0.265 32.074 31.700 0.181 0.000 0.780 189 R N -0.573 119.999 120.500 0.120 0.000 2.120 189 R HA -0.090 4.251 4.340 0.001 0.000 0.234 189 R C 2.241 178.557 176.300 0.027 0.000 1.123 189 R CA 2.005 58.151 56.100 0.076 0.000 0.975 189 R CB -1.561 28.758 30.300 0.032 0.000 0.866 189 R HN 0.320 nan 8.270 nan 0.000 0.446 190 T N -1.508 113.064 114.554 0.030 0.000 3.072 190 T HA 0.030 4.380 4.350 0.001 0.000 0.266 190 T C 1.596 176.296 174.700 0.001 0.000 1.127 190 T CA 0.677 62.778 62.100 0.001 0.000 1.107 190 T CB -0.068 68.799 68.868 -0.001 0.000 0.910 190 T HN 0.138 nan 8.240 nan 0.000 0.513 191 L N -0.097 121.162 121.223 0.060 0.000 2.509 191 L HA 0.298 4.638 4.340 0.001 0.000 0.222 191 L C 2.975 179.871 176.870 0.044 0.000 1.123 191 L CA 0.191 55.092 54.840 0.101 0.000 0.856 191 L CB -0.452 41.712 42.059 0.175 0.000 0.985 191 L HN 0.215 nan 8.230 nan 0.000 0.456 192 R N 1.139 121.481 120.500 -0.264 0.000 2.083 192 R HA -0.197 4.144 4.340 0.001 0.000 0.237 192 R C 2.374 178.445 176.300 -0.382 0.000 1.137 192 R CA 1.643 57.228 56.100 -0.858 0.000 0.951 192 R CB -0.228 29.529 30.300 -0.906 0.000 0.851 192 R HN 0.299 nan 8.270 nan 0.000 0.434 193 A N 0.858 123.554 122.820 -0.207 0.000 1.865 193 A HA -0.171 4.149 4.320 0.001 0.000 0.217 193 A C 2.424 179.956 177.584 -0.086 0.000 1.191 193 A CA 2.018 53.977 52.037 -0.130 0.000 0.623 193 A CB -1.052 17.899 19.000 -0.081 0.000 0.826 193 A HN 0.585 nan 8.150 nan 0.000 0.444 194 A N -2.156 120.645 122.820 -0.031 0.000 1.933 194 A HA -0.152 4.169 4.320 0.001 0.000 0.218 194 A C 1.993 179.602 177.584 0.043 0.000 1.175 194 A CA 1.542 53.582 52.037 0.005 0.000 0.628 194 A CB -0.812 18.202 19.000 0.025 0.000 0.814 194 A HN 0.848 nan 8.150 nan 0.000 0.444 195 W N 0.701 121.940 121.300 -0.102 0.000 2.409 195 W HA -0.085 4.575 4.660 0.001 0.000 0.299 195 W C 2.055 178.461 176.519 -0.189 0.000 1.203 195 W CA 1.761 59.076 57.345 -0.050 0.000 1.298 195 W CB 0.009 29.577 29.460 0.179 0.000 1.127 195 W HN 0.447 nan 8.180 nan 0.000 0.528 196 E N -0.052 120.075 120.200 -0.122 0.000 2.072 196 E HA -0.190 4.161 4.350 0.001 0.000 0.191 196 E C 2.326 178.576 176.600 -0.583 0.000 0.985 196 E CA 1.175 57.170 56.400 -0.675 0.000 0.801 196 E CB -0.563 28.649 29.700 -0.814 0.000 0.750 196 E HN 0.287 nan 8.360 nan 0.000 0.452 197 A N 1.599 124.253 122.820 -0.277 0.000 1.892 197 A HA -0.314 4.007 4.320 0.001 0.000 0.218 197 A C 2.106 179.633 177.584 -0.095 0.000 1.188 197 A CA 2.129 54.089 52.037 -0.128 0.000 0.631 197 A CB -0.508 18.450 19.000 -0.070 0.000 0.822 197 A HN 0.215 nan 8.150 nan 0.000 0.447 198 E N -0.303 119.809 120.200 -0.147 0.000 2.016 198 E HA -0.089 4.261 4.350 0.001 0.000 0.190 198 E C 1.830 178.388 176.600 -0.071 0.000 0.985 198 E CA 1.766 58.102 56.400 -0.105 0.000 0.802 198 E CB -0.517 29.084 29.700 -0.164 0.000 0.762 198 E HN 0.212 nan 8.360 nan 0.000 0.448 199 V N 0.633 120.351 119.914 -0.327 0.000 2.358 199 V HA -0.169 3.952 4.120 0.001 0.000 0.246 199 V C 2.212 178.473 176.094 0.278 0.000 1.047 199 V CA 1.587 63.782 62.300 -0.176 0.000 1.035 199 V CB -0.688 30.588 31.823 -0.911 0.000 0.658 199 V HN 0.230 nan 8.190 nan 0.000 0.452 200 F N 1.173 121.137 119.950 0.023 0.000 2.095 200 F HA -0.156 4.372 4.527 0.001 0.000 0.298 200 F C 2.569 178.405 175.800 0.060 0.000 1.104 200 F CA 1.090 59.130 58.000 0.068 0.000 1.232 200 F CB -1.715 37.322 39.000 0.062 0.000 0.987 200 F HN 0.151 nan 8.300 nan 0.000 0.475 201 A N 0.418 123.385 122.820 0.245 0.000 1.892 201 A HA -0.141 4.180 4.320 0.001 0.000 0.218 201 A C 2.633 180.291 177.584 0.124 0.000 1.188 201 A CA 2.144 54.269 52.037 0.146 0.000 0.631 201 A CB -1.550 17.510 19.000 0.101 0.000 0.822 201 A HN 0.410 nan 8.150 nan 0.000 0.447 202 G N -0.476 108.428 108.800 0.173 0.000 2.408 202 G HA2 -0.115 3.845 3.960 0.001 0.000 0.217 202 G HA3 -0.115 3.845 3.960 0.001 0.000 0.217 202 G C 1.536 176.457 174.900 0.035 0.000 1.150 202 G CA 0.980 46.136 45.100 0.092 0.000 0.776 202 G HN 0.474 nan 8.290 nan 0.000 0.542 203 I N 0.755 121.416 120.570 0.150 0.000 2.179 203 I HA -0.191 3.979 4.170 0.001 0.000 0.242 203 I C 2.572 178.709 176.117 0.033 0.000 1.088 203 I CA 1.188 62.553 61.300 0.108 0.000 1.357 203 I CB -0.282 37.826 38.000 0.180 0.000 1.051 203 I HN 0.225 nan 8.210 nan 0.000 0.409 204 N N 0.145 118.867 118.700 0.037 0.000 2.188 204 N HA -0.224 4.516 4.740 0.001 0.000 0.184 204 N C 1.745 177.254 175.510 -0.002 0.000 1.018 204 N CA 0.773 53.827 53.050 0.006 0.000 0.858 204 N CB -0.051 38.443 38.487 0.011 0.000 0.989 204 N HN 0.314 nan 8.380 nan 0.000 0.426 205 E N 0.706 120.908 120.200 0.003 0.000 2.265 205 E HA -0.088 4.263 4.350 0.001 0.000 0.196 205 E C 1.226 177.806 176.600 -0.033 0.000 0.996 205 E CA 0.589 56.981 56.400 -0.014 0.000 0.832 205 E CB 0.071 29.763 29.700 -0.013 0.000 0.756 205 E HN 0.349 nan 8.360 nan 0.000 0.491 206 A N 0.228 123.024 122.820 -0.040 0.000 2.278 206 A HA 0.036 4.357 4.320 0.001 0.000 0.212 206 A C 0.998 178.564 177.584 -0.031 0.000 1.213 206 A CA 0.922 52.931 52.037 -0.047 0.000 0.840 206 A CB -0.611 18.350 19.000 -0.064 0.000 0.866 206 A HN 0.382 nan 8.150 nan 0.000 0.489 207 T N -3.631 110.908 114.554 -0.025 0.000 4.712 207 T HA -0.191 4.160 4.350 0.001 0.000 0.304 207 T C -0.054 174.632 174.700 -0.024 0.000 1.250 207 T CA 1.456 63.543 62.100 -0.022 0.000 2.371 207 T CB -2.885 65.972 68.868 -0.019 0.000 1.829 207 T HN 0.438 nan 8.240 nan 0.000 0.953 208 L N 0.200 121.408 121.223 -0.025 0.000 2.304 208 L HA 0.687 5.028 4.340 0.001 0.000 0.268 208 L C 0.332 177.173 176.870 -0.048 0.000 1.010 208 L CA -1.505 53.318 54.840 -0.029 0.000 0.813 208 L CB 1.028 43.078 42.059 -0.015 0.000 1.315 208 L HN 0.112 nan 8.230 nan 0.000 0.445 209 N N 0.302 118.960 118.700 -0.070 0.000 2.421 209 N HA 0.282 5.023 4.740 0.001 0.000 0.285 209 N C -0.777 174.614 175.510 -0.197 0.000 1.027 209 N CA -0.471 52.505 53.050 -0.123 0.000 0.918 209 N CB 2.243 40.659 38.487 -0.119 0.000 1.152 209 N HN 0.150 nan 8.380 nan 0.000 0.485 210 V N 3.759 123.499 119.914 -0.289 0.000 2.485 210 V HA 0.118 4.239 4.120 0.001 0.000 0.287 210 V C -1.676 174.070 176.094 -0.580 0.000 1.022 210 V CA -0.907 61.083 62.300 -0.517 0.000 1.067 210 V CB 0.004 31.420 31.823 -0.679 0.000 0.967 210 V HN 0.545 nan 8.190 nan 0.000 0.479 211 P HA 0.437 nan 4.420 nan 0.000 0.274 211 P C -0.822 176.146 177.300 -0.554 0.000 1.237 211 P CA -0.486 62.226 63.100 -0.646 0.000 0.793 211 P CB 0.498 31.771 31.700 -0.712 0.000 0.977 212 Q N 0.581 120.219 119.800 -0.269 0.000 2.643 212 Q HA 0.453 4.794 4.340 0.001 0.000 0.225 212 Q C -1.413 174.543 176.000 -0.074 0.000 0.786 212 Q CA 0.770 56.511 55.803 -0.103 0.000 0.953 212 Q CB -0.378 28.318 28.738 -0.070 0.000 1.517 212 Q HN 0.585 nan 8.270 nan 0.000 0.457 213 E N -0.428 119.736 120.200 -0.061 0.000 6.122 213 E HA 0.188 4.539 4.350 0.001 0.000 0.189 213 E C -0.310 176.225 176.600 -0.108 0.000 1.091 213 E CA 1.233 57.603 56.400 -0.050 0.000 1.400 213 E CB -2.339 27.388 29.700 0.045 0.000 0.966 213 E HN 1.032 nan 8.360 nan 0.000 0.345 214 Q N 0.257 119.947 119.800 -0.183 0.000 2.080 214 Q HA 0.806 5.146 4.340 0.001 0.000 0.195 214 Q C 2.131 177.820 176.000 -0.520 0.000 0.989 214 Q CA 1.694 57.358 55.803 -0.232 0.000 0.838 214 Q CB -0.579 28.098 28.738 -0.102 0.000 0.915 214 Q HN 2.525 nan 8.270 nan 0.000 0.482 215 A N 0.544 123.162 122.820 -0.337 0.000 2.561 215 A HA 0.435 4.756 4.320 0.001 0.000 0.251 215 A C -0.812 176.525 177.584 -0.412 0.000 1.062 215 A CA 0.116 51.986 52.037 -0.278 0.000 0.761 215 A CB -0.695 18.215 19.000 -0.150 0.000 0.986 215 A HN 0.503 nan 8.150 nan 0.000 0.510 216 Y N 1.586 121.854 120.300 -0.052 0.000 2.509 216 Y HA 0.570 5.121 4.550 0.001 0.000 0.341 216 Y C 0.699 176.539 175.900 -0.100 0.000 1.038 216 Y CA -0.761 57.280 58.100 -0.099 0.000 1.089 216 Y CB 1.427 39.836 38.460 -0.086 0.000 1.241 216 Y HN 0.571 nan 8.280 nan 0.000 0.468 217 R N 1.104 121.643 120.500 0.065 0.000 2.460 217 R HA 0.609 4.950 4.340 0.001 0.000 0.303 217 R C -0.556 175.796 176.300 0.086 0.000 0.968 217 R CA -0.414 55.724 56.100 0.063 0.000 0.889 217 R CB 1.857 32.206 30.300 0.082 0.000 1.123 217 R HN 0.768 nan 8.270 nan 0.000 0.455 218 T N -1.116 113.466 114.554 0.047 0.000 2.841 218 T HA 0.576 4.926 4.350 0.001 0.000 0.296 218 T C 0.351 175.031 174.700 -0.034 0.000 1.166 218 T CA 0.482 62.575 62.100 -0.011 0.000 1.007 218 T CB 1.549 70.397 68.868 -0.034 0.000 1.253 218 T HN 0.667 nan 8.240 nan 0.000 0.511 219 G N 0.246 108.997 108.800 -0.083 0.000 2.318 219 G HA2 -0.091 3.870 3.960 0.001 0.000 0.172 219 G HA3 -0.091 3.870 3.960 0.001 0.000 0.172 219 G C 1.171 175.939 174.900 -0.220 0.000 1.002 219 G CA 0.446 45.476 45.100 -0.117 0.000 0.697 219 G HN 1.214 nan 8.290 nan 0.000 0.483 220 G N 0.969 109.621 108.800 -0.248 0.000 2.446 220 G HA2 -0.167 3.793 3.960 0.001 0.000 0.217 220 G HA3 -0.167 3.793 3.960 0.001 0.000 0.217 220 G C 1.547 176.301 174.900 -0.244 0.000 1.168 220 G CA 1.628 46.501 45.100 -0.377 0.000 0.771 220 G HN 0.557 nan 8.290 nan 0.000 0.551 221 K N 0.205 120.519 120.400 -0.143 0.000 2.360 221 K HA 0.003 4.323 4.320 0.001 0.000 0.201 221 K C 1.896 178.458 176.600 -0.063 0.000 1.046 221 K CA 0.790 57.028 56.287 -0.083 0.000 0.945 221 K CB 0.018 32.473 32.500 -0.075 0.000 0.750 221 K HN 0.220 nan 8.250 nan 0.000 0.464 222 K N -0.416 119.929 120.400 -0.091 0.000 2.372 222 K HA 0.088 4.409 4.320 0.001 0.000 0.200 222 K C 0.418 176.985 176.600 -0.054 0.000 1.022 222 K CA 0.403 56.653 56.287 -0.061 0.000 1.125 222 K CB 1.074 33.539 32.500 -0.058 0.000 0.855 222 K HN 0.282 nan 8.250 nan 0.000 0.524 223 G N 1.847 110.601 108.800 -0.077 0.000 2.147 223 G HA2 -0.245 3.716 3.960 0.001 0.000 0.244 223 G HA3 -0.245 3.716 3.960 0.001 0.000 0.244 223 G C -0.143 174.725 174.900 -0.054 0.000 1.005 223 G CA -0.162 44.953 45.100 0.026 0.000 0.713 223 G HN 0.220 nan 8.290 nan 0.000 0.515 224 L N 1.870 122.917 121.223 -0.294 0.000 2.324 224 L HA 0.517 4.858 4.340 0.001 0.000 0.274 224 L C 0.337 177.012 176.870 -0.324 0.000 1.012 224 L CA -0.992 53.734 54.840 -0.190 0.000 0.859 224 L CB 0.838 42.832 42.059 -0.108 0.000 1.224 224 L HN 0.155 nan 8.230 nan 0.000 0.429 225 H N 0.449 119.520 119.070 0.000 0.000 2.615 225 H HA 0.411 4.968 4.556 0.001 0.000 0.346 225 H C 0.154 175.475 175.328 -0.012 0.000 1.200 225 H CA -0.524 55.517 56.048 -0.012 0.000 1.264 225 H CB 2.144 31.891 29.762 -0.025 0.000 1.699 225 H HN 0.523 nan 8.280 nan 0.000 0.567 226 T N -1.178 113.445 114.554 0.114 0.000 2.698 226 T HA -0.073 4.278 4.350 0.001 0.000 0.295 226 T C 1.378 176.053 174.700 -0.043 0.000 1.007 226 T CA -0.578 61.548 62.100 0.044 0.000 0.980 226 T CB 0.532 69.448 68.868 0.080 0.000 1.036 226 T HN 0.736 nan 8.240 nan 0.000 0.526 227 E N 0.155 120.240 120.200 -0.190 0.000 2.463 227 E HA -0.202 4.149 4.350 0.001 0.000 0.201 227 E C 1.254 177.675 176.600 -0.298 0.000 1.045 227 E CA 1.323 57.571 56.400 -0.254 0.000 0.872 227 E CB -0.678 28.846 29.700 -0.293 0.000 0.797 227 E HN 0.945 nan 8.360 nan 0.000 0.538 228 H N -0.192 118.859 119.070 -0.031 0.000 2.448 228 H HA 0.090 4.647 4.556 0.001 0.000 0.292 228 H C 1.898 177.164 175.328 -0.102 0.000 1.035 228 H CA 0.807 56.817 56.048 -0.063 0.000 1.349 228 H CB 0.180 29.901 29.762 -0.069 0.000 1.425 228 H HN 0.066 nan 8.280 nan 0.000 0.539 229 L N 0.723 121.924 121.223 -0.037 0.000 2.027 229 L HA -0.004 4.336 4.340 0.001 0.000 0.206 229 L C 2.462 179.213 176.870 -0.198 0.000 1.074 229 L CA 1.863 56.596 54.840 -0.178 0.000 0.745 229 L CB -1.058 40.793 42.059 -0.348 0.000 0.898 229 L HN 0.319 nan 8.230 nan 0.000 0.433 230 G N -0.196 108.516 108.800 -0.146 0.000 2.599 230 G HA2 -0.283 3.678 3.960 0.001 0.000 0.219 230 G HA3 -0.283 3.678 3.960 0.001 0.000 0.219 230 G C -0.552 174.289 174.900 -0.099 0.000 1.193 230 G CA 1.162 46.191 45.100 -0.118 0.000 0.778 230 G HN 0.375 nan 8.290 nan 0.000 0.589 231 P HA -0.089 nan 4.420 nan 0.000 0.215 231 P C 2.063 179.326 177.300 -0.062 0.000 1.153 231 P CA 1.273 64.341 63.100 -0.053 0.000 0.853 231 P CB -0.157 31.525 31.700 -0.031 0.000 0.788 232 M N -1.167 118.387 119.600 -0.078 0.000 2.117 232 M HA -0.131 4.349 4.480 0.001 0.000 0.262 232 M C 1.717 177.952 176.300 -0.110 0.000 1.065 232 M CA 1.803 57.051 55.300 -0.088 0.000 1.114 232 M CB -0.555 31.985 32.600 -0.100 0.000 1.361 232 M HN -0.136 nan 8.290 nan 0.000 0.408 233 L N 0.137 121.260 121.223 -0.167 0.000 2.093 233 L HA -0.121 4.219 4.340 0.001 0.000 0.208 233 L C 2.840 179.665 176.870 -0.076 0.000 1.085 233 L CA 1.071 55.807 54.840 -0.174 0.000 0.755 233 L CB -1.191 40.697 42.059 -0.284 0.000 0.904 233 L HN 0.420 nan 8.230 nan 0.000 0.435 234 A N 0.295 123.076 122.820 -0.065 0.000 1.908 234 A HA -0.248 4.073 4.320 0.001 0.000 0.218 234 A C 2.162 179.734 177.584 -0.021 0.000 1.181 234 A CA 1.932 53.948 52.037 -0.034 0.000 0.627 234 A CB -0.442 18.538 19.000 -0.035 0.000 0.818 234 A HN 0.472 nan 8.150 nan 0.000 0.445 235 E N -1.118 119.066 120.200 -0.026 0.000 2.107 235 E HA -0.053 4.298 4.350 0.001 0.000 0.191 235 E C 1.538 178.139 176.600 0.002 0.000 0.982 235 E CA 0.716 57.106 56.400 -0.016 0.000 0.809 235 E CB -0.161 29.525 29.700 -0.023 0.000 0.756 235 E HN 0.674 nan 8.360 nan 0.000 0.459 236 M N 1.459 121.067 119.600 0.014 0.000 3.224 236 M HA -0.018 4.463 4.480 0.001 0.000 0.188 236 M C -0.020 176.339 176.300 0.099 0.000 1.319 236 M CA 0.294 55.637 55.300 0.071 0.000 1.355 236 M CB -0.644 32.009 32.600 0.089 0.000 1.588 236 M HN 0.004 nan 8.290 nan 0.000 0.426 237 Q N 0.000 119.821 119.800 0.036 0.000 2.315 237 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 237 Q CA 0.000 55.813 55.803 0.016 0.000 1.022 237 Q CB 0.000 28.759 28.738 0.034 0.000 1.108 237 Q HN 0.000 nan 8.270 nan 0.000 0.481