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 3pwq_1_A 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 PMLAEMQYLQ RVLPGQQW 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 58.190 58.200 -0.017 0.000 1.107 1 S CB 0.000 63.189 63.200 -0.019 0.000 0.593 2 N N 2.087 120.778 118.700 -0.015 0.000 2.106 2 N HA -0.028 4.713 4.740 0.002 0.000 0.188 2 N C 1.657 177.164 175.510 -0.004 0.000 1.029 2 N CA 1.649 54.691 53.050 -0.013 0.000 0.848 2 N CB -0.399 38.084 38.487 -0.007 0.000 1.007 2 N HN 0.601 nan 8.380 nan 0.000 0.423 3 Q N 0.113 119.914 119.800 0.002 0.000 2.124 3 Q HA -0.094 4.247 4.340 0.002 0.000 0.202 3 Q C 1.970 177.994 176.000 0.040 0.000 0.977 3 Q CA 0.752 56.566 55.803 0.018 0.000 0.850 3 Q CB -0.160 28.581 28.738 0.006 0.000 0.901 3 Q HN 0.199 nan 8.270 nan 0.000 0.429 4 L N 0.514 121.746 121.223 0.015 0.000 2.083 4 L HA -0.159 4.183 4.340 0.002 0.000 0.209 4 L C 2.019 178.908 176.870 0.031 0.000 1.083 4 L CA 1.951 56.809 54.840 0.029 0.000 0.752 4 L CB -0.767 41.287 42.059 -0.009 0.000 0.899 4 L HN 0.127 nan 8.230 nan 0.000 0.433 5 T N -0.127 114.412 114.554 -0.026 0.000 2.708 5 T HA -0.164 4.188 4.350 0.002 0.000 0.266 5 T C 1.927 176.621 174.700 -0.009 0.000 1.037 5 T CA 1.424 63.491 62.100 -0.055 0.000 1.146 5 T CB -0.690 68.141 68.868 -0.062 0.000 0.865 5 T HN 0.503 nan 8.240 nan 0.000 0.435 6 A N 0.407 123.237 122.820 0.017 0.000 1.933 6 A HA -0.094 4.227 4.320 0.002 0.000 0.218 6 A C 2.124 179.737 177.584 0.047 0.000 1.175 6 A CA 1.482 53.531 52.037 0.020 0.000 0.628 6 A CB -1.002 18.014 19.000 0.027 0.000 0.814 6 A HN 0.593 nan 8.150 nan 0.000 0.444 7 Y N 1.351 121.636 120.300 -0.025 0.000 2.200 7 Y HA -0.162 4.389 4.550 0.002 0.000 0.290 7 Y C 2.626 178.513 175.900 -0.022 0.000 1.137 7 Y CA 2.248 60.341 58.100 -0.012 0.000 1.163 7 Y CB -0.393 38.073 38.460 0.010 0.000 0.988 7 Y HN 0.344 nan 8.280 nan 0.000 0.518 8 T N 0.685 115.299 114.554 0.099 0.000 2.857 8 T HA -0.153 4.199 4.350 0.002 0.000 0.266 8 T C 1.765 176.446 174.700 -0.031 0.000 1.048 8 T CA 1.186 63.338 62.100 0.086 0.000 1.139 8 T CB -0.578 68.403 68.868 0.189 0.000 0.874 8 T HN 0.201 nan 8.240 nan 0.000 0.455 9 L N 1.532 122.729 121.223 -0.043 0.000 2.012 9 L HA 0.004 4.345 4.340 0.002 0.000 0.210 9 L C 2.493 179.282 176.870 -0.135 0.000 1.073 9 L CA 1.621 56.413 54.840 -0.079 0.000 0.748 9 L CB -0.677 41.328 42.059 -0.090 0.000 0.891 9 L HN 0.098 nan 8.230 nan 0.000 0.431 10 R N -1.022 119.380 120.500 -0.163 0.000 2.083 10 R HA -0.175 4.167 4.340 0.002 0.000 0.237 10 R C 2.256 178.429 176.300 -0.211 0.000 1.137 10 R CA 1.834 57.829 56.100 -0.176 0.000 0.951 10 R CB -0.549 29.631 30.300 -0.201 0.000 0.851 10 R HN 0.363 nan 8.270 nan 0.000 0.434 11 L N -0.700 120.296 121.223 -0.379 0.000 2.046 11 L HA -0.103 4.238 4.340 0.002 0.000 0.208 11 L C 2.595 179.258 176.870 -0.346 0.000 1.077 11 L CA 1.417 55.954 54.840 -0.506 0.000 0.747 11 L CB -0.862 40.517 42.059 -1.134 0.000 0.896 11 L HN 0.395 nan 8.230 nan 0.000 0.432 12 G N -0.299 108.369 108.800 -0.220 0.000 2.418 12 G HA2 -0.259 3.702 3.960 0.002 0.000 0.217 12 G HA3 -0.259 3.702 3.960 0.002 0.000 0.217 12 G C 1.144 176.069 174.900 0.042 0.000 1.158 12 G CA 0.884 46.034 45.100 0.083 0.000 0.771 12 G HN 0.279 nan 8.290 nan 0.000 0.545 13 D N 0.792 121.173 120.400 -0.032 0.000 2.117 13 D HA -0.090 4.552 4.640 0.002 0.000 0.197 13 D C 2.429 178.769 176.300 0.067 0.000 0.987 13 D CA 0.660 54.662 54.000 0.003 0.000 0.829 13 D CB -0.217 40.553 40.800 -0.051 0.000 0.961 13 D HN 0.133 nan 8.370 nan 0.000 0.460 14 N N 0.169 118.892 118.700 0.039 0.000 2.069 14 N HA -0.136 4.606 4.740 0.002 0.000 0.191 14 N C 2.001 177.587 175.510 0.127 0.000 1.031 14 N CA 0.903 53.988 53.050 0.059 0.000 0.852 14 N CB -0.794 37.741 38.487 0.080 0.000 1.018 14 N HN 0.261 nan 8.380 nan 0.000 0.423 15 C N 0.435 119.843 119.300 0.181 0.000 2.457 15 C HA 0.062 4.523 4.460 0.002 0.000 0.278 15 C C 2.735 177.810 174.990 0.142 0.000 1.309 15 C CA -0.230 58.918 59.018 0.216 0.000 1.735 15 C CB -1.155 26.744 27.740 0.265 0.000 1.992 15 C HN 0.375 nan 8.230 nan 0.000 0.493 16 L N 1.138 122.430 121.223 0.116 0.000 2.005 16 L HA -0.048 4.294 4.340 0.002 0.000 0.207 16 L C 2.498 179.406 176.870 0.064 0.000 1.072 16 L CA 1.985 56.877 54.840 0.085 0.000 0.744 16 L CB -0.832 41.278 42.059 0.085 0.000 0.895 16 L HN 0.184 nan 8.230 nan 0.000 0.433 17 V N -0.425 119.530 119.914 0.068 0.000 2.407 17 V HA -0.240 3.882 4.120 0.002 0.000 0.248 17 V C 2.499 178.592 176.094 -0.001 0.000 1.055 17 V CA 1.593 63.899 62.300 0.009 0.000 1.049 17 V CB -0.679 31.135 31.823 -0.014 0.000 0.662 17 V HN 0.489 nan 8.190 nan 0.000 0.455 18 L N -0.008 121.231 121.223 0.027 0.000 2.056 18 L HA -0.101 4.241 4.340 0.002 0.000 0.207 18 L C 2.621 179.514 176.870 0.039 0.000 1.078 18 L CA 2.201 57.058 54.840 0.028 0.000 0.749 18 L CB -0.844 41.250 42.059 0.058 0.000 0.901 18 L HN 0.306 nan 8.230 nan 0.000 0.433 19 S N -1.246 114.485 115.700 0.051 0.000 2.374 19 S HA -0.253 4.218 4.470 0.002 0.000 0.227 19 S C 1.993 176.617 174.600 0.039 0.000 1.037 19 S CA 1.445 59.673 58.200 0.047 0.000 1.024 19 S CB -0.213 63.020 63.200 0.055 0.000 0.861 19 S HN 0.565 nan 8.310 nan 0.000 0.456 20 Q N 0.580 120.393 119.800 0.021 0.000 2.030 20 Q HA -0.064 4.278 4.340 0.002 0.000 0.204 20 Q C 2.461 178.468 176.000 0.011 0.000 0.986 20 Q CA 1.224 57.030 55.803 0.006 0.000 0.843 20 Q CB -0.483 28.237 28.738 -0.030 0.000 0.904 20 Q HN 0.398 nan 8.270 nan 0.000 0.420 21 R N 0.542 121.047 120.500 0.008 0.000 2.083 21 R HA -0.080 4.262 4.340 0.002 0.000 0.237 21 R C 2.445 178.817 176.300 0.121 0.000 1.137 21 R CA 0.976 57.092 56.100 0.027 0.000 0.951 21 R CB -1.027 29.282 30.300 0.015 0.000 0.851 21 R HN 0.317 nan 8.270 nan 0.000 0.434 22 L N -0.480 120.826 121.223 0.138 0.000 2.201 22 L HA -0.065 4.277 4.340 0.002 0.000 0.212 22 L C 2.425 179.418 176.870 0.205 0.000 1.105 22 L CA 1.232 56.197 54.840 0.209 0.000 0.775 22 L CB -0.770 41.343 42.059 0.088 0.000 0.913 22 L HN 0.307 nan 8.230 nan 0.000 0.440 23 G N -0.179 108.693 108.800 0.119 0.000 2.432 23 G HA2 -0.234 3.727 3.960 0.002 0.000 0.219 23 G HA3 -0.234 3.727 3.960 0.002 0.000 0.219 23 G C 1.373 176.336 174.900 0.106 0.000 1.135 23 G CA 0.434 45.593 45.100 0.099 0.000 0.767 23 G HN 0.428 nan 8.290 nan 0.000 0.550 24 E N -0.858 119.381 120.200 0.065 0.000 2.338 24 E HA -0.080 4.271 4.350 0.002 0.000 0.197 24 E C 1.748 178.342 176.600 -0.009 0.000 1.007 24 E CA 0.265 56.646 56.400 -0.031 0.000 0.849 24 E CB -0.121 29.483 29.700 -0.160 0.000 0.774 24 E HN 0.736 nan 8.360 nan 0.000 0.506 25 W N 0.288 121.636 121.300 0.080 0.000 2.905 25 W HA 0.068 4.729 4.660 0.002 0.000 0.251 25 W C 0.697 177.318 176.519 0.169 0.000 1.305 25 W CA -0.505 56.916 57.345 0.126 0.000 1.465 25 W CB 0.249 29.758 29.460 0.082 0.000 1.122 25 W HN -0.036 nan 8.180 nan 0.000 0.659 26 C N 1.680 121.178 119.300 0.330 0.000 2.648 26 C HA 0.365 4.826 4.460 0.002 0.000 0.406 26 C C 1.733 176.732 174.990 0.015 0.000 1.406 26 C CA 1.454 60.572 59.018 0.166 0.000 1.610 26 C CB -1.137 26.666 27.740 0.105 0.000 2.451 26 C HN 0.798 nan 8.230 nan 0.000 0.608 27 G N 5.395 114.163 108.800 -0.053 0.000 2.179 27 G HA2 -0.210 3.752 3.960 0.002 0.000 0.260 27 G HA3 -0.210 3.752 3.960 0.002 0.000 0.260 27 G C 0.399 175.086 174.900 -0.356 0.000 0.977 27 G CA 0.643 45.603 45.100 -0.233 0.000 0.641 27 G HN 0.940 nan 8.290 nan 0.000 0.533 28 H N -0.252 118.893 119.070 0.125 0.000 2.674 28 H HA 0.586 5.143 4.556 0.002 0.000 0.274 28 H C 1.478 176.977 175.328 0.285 0.000 1.121 28 H CA 0.373 56.501 56.048 0.133 0.000 1.132 28 H CB 0.459 30.234 29.762 0.022 0.000 1.606 28 H HN 0.668 nan 8.280 nan 0.000 0.558 29 A N 2.005 125.010 122.820 0.308 0.000 2.332 29 A HA 0.288 4.609 4.320 0.002 0.000 0.258 29 A C -1.050 176.521 177.584 -0.022 0.000 1.087 29 A CA -1.036 51.083 52.037 0.138 0.000 0.802 29 A CB 0.446 19.421 19.000 -0.043 0.000 1.042 29 A HN -0.004 nan 8.150 nan 0.000 0.489 30 P HA -0.010 nan 4.420 nan 0.000 0.220 30 P C -0.197 177.016 177.300 -0.145 0.000 1.148 30 P CA 1.255 64.230 63.100 -0.209 0.000 0.803 30 P CB 0.226 31.676 31.700 -0.418 0.000 0.782 31 E N -2.345 117.763 120.200 -0.154 0.000 2.408 31 E HA 0.214 4.565 4.350 0.002 0.000 0.275 31 E C 0.049 176.629 176.600 -0.034 0.000 0.935 31 E CA -0.864 55.500 56.400 -0.060 0.000 0.775 31 E CB 1.404 31.094 29.700 -0.016 0.000 1.277 31 E HN -0.253 nan 8.360 nan 0.000 0.455 32 L N 1.663 122.884 121.223 -0.003 0.000 2.042 32 L HA -0.199 4.142 4.340 0.002 0.000 0.210 32 L C 1.646 178.532 176.870 0.026 0.000 1.076 32 L CA 2.173 57.018 54.840 0.008 0.000 0.749 32 L CB -0.279 41.787 42.059 0.012 0.000 0.893 32 L HN 0.574 nan 8.230 nan 0.000 0.432 33 E N -0.207 120.026 120.200 0.054 0.000 2.110 33 E HA -0.193 4.159 4.350 0.002 0.000 0.193 33 E C 2.172 178.848 176.600 0.128 0.000 0.988 33 E CA 1.838 58.298 56.400 0.099 0.000 0.804 33 E CB -0.335 29.449 29.700 0.141 0.000 0.745 33 E HN 0.591 nan 8.360 nan 0.000 0.458 34 I N 0.816 121.443 120.570 0.095 0.000 2.286 34 I HA -0.221 3.951 4.170 0.002 0.000 0.245 34 I C 1.918 178.031 176.117 -0.006 0.000 1.104 34 I CA 0.914 62.258 61.300 0.074 0.000 1.397 34 I CB -0.223 37.667 38.000 -0.184 0.000 1.072 34 I HN 0.071 nan 8.210 nan 0.000 0.417 35 D N 1.008 121.397 120.400 -0.019 0.000 2.106 35 D HA -0.215 4.427 4.640 0.002 0.000 0.191 35 D C 2.128 178.423 176.300 -0.008 0.000 0.997 35 D CA 1.472 55.471 54.000 -0.001 0.000 0.834 35 D CB -0.156 40.650 40.800 0.010 0.000 0.956 35 D HN 0.166 nan 8.370 nan 0.000 0.448 36 L N 0.947 122.170 121.223 0.000 0.000 2.012 36 L HA -0.184 4.157 4.340 0.002 0.000 0.210 36 L C 2.239 179.082 176.870 -0.045 0.000 1.073 36 L CA 2.336 57.172 54.840 -0.006 0.000 0.748 36 L CB -0.680 41.389 42.059 0.017 0.000 0.891 36 L HN -0.018 nan 8.230 nan 0.000 0.431 37 A N -0.578 122.201 122.820 -0.069 0.000 1.877 37 A HA -0.151 4.171 4.320 0.002 0.000 0.216 37 A C 2.245 179.615 177.584 -0.357 0.000 1.186 37 A CA 1.941 53.835 52.037 -0.238 0.000 0.620 37 A CB -0.933 17.857 19.000 -0.350 0.000 0.822 37 A HN 0.512 nan 8.150 nan 0.000 0.443 38 L N -0.748 120.307 121.223 -0.280 0.000 2.046 38 L HA -0.216 4.125 4.340 0.002 0.000 0.208 38 L C 3.109 179.911 176.870 -0.112 0.000 1.077 38 L CA 1.145 55.855 54.840 -0.217 0.000 0.747 38 L CB -0.654 41.321 42.059 -0.140 0.000 0.896 38 L HN 0.447 nan 8.230 nan 0.000 0.432 39 A N 0.266 123.050 122.820 -0.059 0.000 1.902 39 A HA -0.262 4.060 4.320 0.002 0.000 0.217 39 A C 2.085 179.644 177.584 -0.042 0.000 1.181 39 A CA 2.187 54.210 52.037 -0.023 0.000 0.623 39 A CB -0.695 18.302 19.000 -0.004 0.000 0.818 39 A HN 0.471 nan 8.150 nan 0.000 0.443 40 N N 0.153 118.811 118.700 -0.070 0.000 2.142 40 N HA -0.074 4.667 4.740 0.002 0.000 0.186 40 N C 1.467 176.943 175.510 -0.055 0.000 1.023 40 N CA 1.735 54.750 53.050 -0.057 0.000 0.852 40 N CB -0.378 38.070 38.487 -0.064 0.000 0.998 40 N HN 0.521 nan 8.380 nan 0.000 0.424 41 I N -0.294 120.190 120.570 -0.142 0.000 2.252 41 I HA -0.107 4.065 4.170 0.002 0.000 0.245 41 I C 2.297 178.317 176.117 -0.161 0.000 1.102 41 I CA 1.123 62.272 61.300 -0.253 0.000 1.385 41 I CB -0.635 37.099 38.000 -0.444 0.000 1.064 41 I HN 0.215 nan 8.210 nan 0.000 0.414 42 G N 1.021 109.765 108.800 -0.093 0.000 2.442 42 G HA2 -0.259 3.702 3.960 0.002 0.000 0.219 42 G HA3 -0.259 3.702 3.960 0.002 0.000 0.219 42 G C 1.641 176.546 174.900 0.008 0.000 1.141 42 G CA 0.591 45.677 45.100 -0.023 0.000 0.763 42 G HN 0.240 nan 8.290 nan 0.000 0.554 43 L N 0.859 122.085 121.223 0.005 0.000 2.056 43 L HA 0.044 4.385 4.340 0.002 0.000 0.207 43 L C 2.171 179.063 176.870 0.037 0.000 1.078 43 L CA 1.968 56.820 54.840 0.020 0.000 0.749 43 L CB -0.539 41.526 42.059 0.008 0.000 0.901 43 L HN 0.068 nan 8.230 nan 0.000 0.433 44 D N -0.263 120.173 120.400 0.061 0.000 2.106 44 D HA -0.236 4.406 4.640 0.002 0.000 0.191 44 D C 2.326 178.698 176.300 0.120 0.000 0.997 44 D CA 1.868 55.936 54.000 0.113 0.000 0.834 44 D CB -0.376 40.597 40.800 0.289 0.000 0.956 44 D HN 0.349 nan 8.370 nan 0.000 0.448 45 L N 0.041 121.342 121.223 0.131 0.000 2.083 45 L HA -0.170 4.171 4.340 0.002 0.000 0.209 45 L C 2.429 179.367 176.870 0.114 0.000 1.083 45 L CA 0.398 55.326 54.840 0.146 0.000 0.752 45 L CB -0.323 41.811 42.059 0.125 0.000 0.899 45 L HN 0.085 nan 8.230 nan 0.000 0.433 46 L N 0.306 121.576 121.223 0.079 0.000 2.046 46 L HA -0.087 4.254 4.340 0.002 0.000 0.208 46 L C 2.388 179.292 176.870 0.057 0.000 1.077 46 L CA 2.130 57.010 54.840 0.067 0.000 0.747 46 L CB -1.222 40.869 42.059 0.053 0.000 0.896 46 L HN 0.148 nan 8.230 nan 0.000 0.432 47 G N -1.350 107.474 108.800 0.039 0.000 2.446 47 G HA2 -0.314 3.647 3.960 0.002 0.000 0.217 47 G HA3 -0.314 3.647 3.960 0.002 0.000 0.217 47 G C 1.429 176.319 174.900 -0.017 0.000 1.168 47 G CA 0.895 45.998 45.100 0.006 0.000 0.771 47 G HN 0.566 nan 8.290 nan 0.000 0.551 48 Q N 0.276 120.080 119.800 0.007 0.000 2.124 48 Q HA 0.058 4.399 4.340 0.002 0.000 0.202 48 Q C 2.984 179.066 176.000 0.136 0.000 0.977 48 Q CA 1.183 56.981 55.803 -0.008 0.000 0.850 48 Q CB -0.284 28.507 28.738 0.088 0.000 0.901 48 Q HN 0.478 nan 8.270 nan 0.000 0.429 49 A N 1.472 124.399 122.820 0.178 0.000 1.902 49 A HA -0.215 4.107 4.320 0.002 0.000 0.217 49 A C 2.028 179.691 177.584 0.132 0.000 1.181 49 A CA 1.413 53.567 52.037 0.195 0.000 0.623 49 A CB -0.403 18.674 19.000 0.128 0.000 0.818 49 A HN 0.211 nan 8.150 nan 0.000 0.443 50 R N -0.280 120.262 120.500 0.068 0.000 2.081 50 R HA -0.137 4.205 4.340 0.002 0.000 0.235 50 R C 2.043 178.354 176.300 0.020 0.000 1.131 50 R CA 1.736 57.862 56.100 0.044 0.000 0.960 50 R CB -0.512 29.806 30.300 0.030 0.000 0.856 50 R HN 0.721 nan 8.270 nan 0.000 0.436 51 N N -0.174 118.492 118.700 -0.056 0.000 2.084 51 N HA -0.145 4.597 4.740 0.002 0.000 0.190 51 N C 1.488 176.935 175.510 -0.105 0.000 1.030 51 N CA 1.143 54.098 53.050 -0.159 0.000 0.849 51 N CB -0.178 38.099 38.487 -0.351 0.000 1.012 51 N HN 0.043 nan 8.380 nan 0.000 0.423 52 F N 0.771 120.754 119.950 0.055 0.000 2.146 52 F HA -0.047 4.481 4.527 0.001 0.000 0.298 52 F C 1.909 177.760 175.800 0.086 0.000 1.096 52 F CA 0.626 58.684 58.000 0.097 0.000 1.275 52 F CB -0.433 38.611 39.000 0.073 0.000 1.008 52 F HN -0.009 nan 8.300 nan 0.000 0.480 53 L N -0.748 120.607 121.223 0.221 0.000 2.056 53 L HA -0.138 4.203 4.340 0.002 0.000 0.207 53 L C 2.477 179.407 176.870 0.100 0.000 1.078 53 L CA 1.458 56.365 54.840 0.113 0.000 0.749 53 L CB -1.407 40.686 42.059 0.057 0.000 0.901 53 L HN -0.027 nan 8.230 nan 0.000 0.433 54 S N -1.634 114.130 115.700 0.107 0.000 2.368 54 S HA -0.233 4.239 4.470 0.002 0.000 0.225 54 S C 1.926 176.623 174.600 0.163 0.000 1.030 54 S CA 1.162 59.424 58.200 0.103 0.000 0.999 54 S CB -0.465 62.779 63.200 0.073 0.000 0.844 54 S HN 0.429 nan 8.310 nan 0.000 0.459 55 Y N 2.357 122.677 120.300 0.034 0.000 2.200 55 Y HA 0.018 4.570 4.550 0.003 0.000 0.290 55 Y C 2.420 178.357 175.900 0.062 0.000 1.137 55 Y CA 0.514 58.641 58.100 0.045 0.000 1.163 55 Y CB -1.085 37.408 38.460 0.056 0.000 0.988 55 Y HN 0.197 nan 8.280 nan 0.000 0.518 56 A N 0.379 123.214 122.820 0.025 0.000 1.908 56 A HA -0.133 4.188 4.320 0.002 0.000 0.218 56 A C 2.490 180.038 177.584 -0.061 0.000 1.181 56 A CA 2.152 54.144 52.037 -0.075 0.000 0.627 56 A CB -1.416 17.576 19.000 -0.013 0.000 0.818 56 A HN 0.538 nan 8.150 nan 0.000 0.445 57 A N -0.646 122.173 122.820 -0.002 0.000 1.898 57 A HA -0.155 4.166 4.320 0.002 0.000 0.216 57 A C 2.009 179.596 177.584 0.005 0.000 1.181 57 A CA 1.736 53.776 52.037 0.006 0.000 0.620 57 A CB -0.522 18.497 19.000 0.031 0.000 0.819 57 A HN 0.652 nan 8.150 nan 0.000 0.442 58 E N -0.174 120.042 120.200 0.027 0.000 2.058 58 E HA -0.184 4.168 4.350 0.002 0.000 0.194 58 E C 1.927 178.521 176.600 -0.010 0.000 0.997 58 E CA 1.289 57.715 56.400 0.044 0.000 0.801 58 E CB -0.230 29.555 29.700 0.141 0.000 0.746 58 E HN 0.626 nan 8.360 nan 0.000 0.450 59 L N 0.097 121.256 121.223 -0.108 0.000 2.079 59 L HA -0.181 4.161 4.340 0.002 0.000 0.210 59 L C 2.468 179.293 176.870 -0.075 0.000 1.081 59 L CA 1.156 55.910 54.840 -0.143 0.000 0.752 59 L CB -0.316 41.566 42.059 -0.295 0.000 0.896 59 L HN 0.195 nan 8.230 nan 0.000 0.433 60 A N -0.764 122.021 122.820 -0.059 0.000 2.123 60 A HA 0.223 4.545 4.320 0.002 0.000 0.214 60 A C 1.861 179.435 177.584 -0.016 0.000 1.152 60 A CA 0.853 52.869 52.037 -0.035 0.000 0.728 60 A CB -0.404 18.577 19.000 -0.031 0.000 0.814 60 A HN 0.522 nan 8.150 nan 0.000 0.464 61 G N -0.505 108.290 108.800 -0.009 0.000 2.148 61 G HA2 -0.239 3.723 3.960 0.002 0.000 0.254 61 G HA3 -0.239 3.723 3.960 0.002 0.000 0.254 61 G C -0.154 174.751 174.900 0.008 0.000 0.981 61 G CA 0.691 45.793 45.100 0.003 0.000 0.670 61 G HN 1.236 nan 8.290 nan 0.000 0.528 62 E N -1.798 118.407 120.200 0.008 0.000 2.390 62 E HA 0.616 4.967 4.350 0.002 0.000 0.280 62 E C 0.451 177.062 176.600 0.018 0.000 0.992 62 E CA -0.467 55.941 56.400 0.014 0.000 0.790 62 E CB 1.418 31.125 29.700 0.012 0.000 1.248 62 E HN 1.848 nan 8.360 nan 0.000 0.447 63 G N 1.512 110.328 108.800 0.027 0.000 2.741 63 G HA2 0.057 4.019 3.960 0.002 0.000 0.222 63 G HA3 0.057 4.019 3.960 0.002 0.000 0.222 63 G C -0.926 174.000 174.900 0.043 0.000 1.364 63 G CA 0.239 45.361 45.100 0.036 0.000 0.866 63 G HN 1.126 nan 8.290 nan 0.000 0.555 64 D N -2.389 118.044 120.400 0.055 0.000 2.812 64 D HA 0.455 5.096 4.640 0.002 0.000 0.318 64 D C 1.385 177.724 176.300 0.066 0.000 1.234 64 D CA 0.259 54.297 54.000 0.062 0.000 0.989 64 D CB -0.205 40.639 40.800 0.072 0.000 1.442 64 D HN 0.799 nan 8.370 nan 0.000 0.537 65 E N 0.009 120.253 120.200 0.074 0.000 2.114 65 E HA -0.301 4.051 4.350 0.002 0.000 0.199 65 E C 0.440 177.100 176.600 0.101 0.000 1.008 65 E CA 1.634 58.078 56.400 0.072 0.000 0.810 65 E CB -0.359 29.388 29.700 0.079 0.000 0.739 65 E HN 0.369 nan 8.360 nan 0.000 0.456 66 D N 0.831 121.335 120.400 0.174 0.000 2.123 66 D HA -0.120 4.522 4.640 0.002 0.000 0.200 66 D C 2.352 178.835 176.300 0.305 0.000 0.976 66 D CA 2.324 56.522 54.000 0.329 0.000 0.831 66 D CB -0.513 40.474 40.800 0.311 0.000 0.974 66 D HN 0.496 nan 8.370 nan 0.000 0.469 67 T N -0.765 113.895 114.554 0.176 0.000 2.867 67 T HA -0.067 4.284 4.350 0.002 0.000 0.268 67 T C 2.286 177.039 174.700 0.087 0.000 1.057 67 T CA 0.607 62.791 62.100 0.139 0.000 1.136 67 T CB -0.494 68.428 68.868 0.091 0.000 0.874 67 T HN 0.089 nan 8.240 nan 0.000 0.466 68 L N 0.471 121.714 121.223 0.033 0.000 2.156 68 L HA 0.207 4.548 4.340 0.002 0.000 0.208 68 L C 3.226 180.024 176.870 -0.120 0.000 1.095 68 L CA 1.021 55.826 54.840 -0.058 0.000 0.770 68 L CB -0.522 41.488 42.059 -0.080 0.000 0.914 68 L HN 0.404 nan 8.230 nan 0.000 0.439 69 A N -0.774 121.975 122.820 -0.118 0.000 1.935 69 A HA -0.044 4.278 4.320 0.002 0.000 0.214 69 A C 1.672 179.087 177.584 -0.281 0.000 1.178 69 A CA 1.114 52.975 52.037 -0.293 0.000 0.640 69 A CB -0.309 18.315 19.000 -0.626 0.000 0.825 69 A HN 0.354 nan 8.150 nan 0.000 0.447 70 F N -0.556 119.461 119.950 0.112 0.000 2.704 70 F HA 0.125 4.653 4.527 0.002 0.000 0.304 70 F C 2.042 177.895 175.800 0.088 0.000 1.094 70 F CA 1.075 59.129 58.000 0.090 0.000 1.275 70 F CB 0.477 39.502 39.000 0.040 0.000 1.073 70 F HN 0.266 nan 8.300 nan 0.000 0.586 71 T N -3.169 111.517 114.554 0.220 0.000 3.043 71 T HA 0.310 4.661 4.350 0.002 0.000 0.272 71 T C 0.777 175.556 174.700 0.131 0.000 0.990 71 T CA -0.261 61.935 62.100 0.159 0.000 0.897 71 T CB 0.149 69.093 68.868 0.127 0.000 1.111 71 T HN -0.096 nan 8.240 nan 0.000 0.529 72 R N 2.355 122.946 120.500 0.151 0.000 2.500 72 R HA 0.512 4.853 4.340 0.002 0.000 0.275 72 R C -0.324 176.122 176.300 0.244 0.000 1.051 72 R CA -0.506 55.691 56.100 0.160 0.000 1.088 72 R CB 0.591 30.939 30.300 0.080 0.000 1.063 72 R HN 0.506 nan 8.270 nan 0.000 0.511 73 D N -0.527 119.986 120.400 0.189 0.000 2.487 73 D HA -0.021 4.621 4.640 0.002 0.000 0.262 73 D C 0.656 177.055 176.300 0.165 0.000 1.130 73 D CA -0.652 53.430 54.000 0.136 0.000 1.038 73 D CB 0.411 41.258 40.800 0.078 0.000 1.142 73 D HN 0.620 nan 8.370 nan 0.000 0.575 74 E N -0.474 119.747 120.200 0.035 0.000 2.160 74 E HA -0.223 4.129 4.350 0.002 0.000 0.195 74 E C 1.424 178.117 176.600 0.154 0.000 0.991 74 E CA 0.638 57.031 56.400 -0.012 0.000 0.810 74 E CB -0.178 29.466 29.700 -0.093 0.000 0.742 74 E HN 0.204 nan 8.360 nan 0.000 0.466 75 R N 0.499 121.085 120.500 0.144 0.000 2.307 75 R HA 0.023 4.364 4.340 0.002 0.000 0.199 75 R C 1.504 177.897 176.300 0.154 0.000 1.000 75 R CA 0.792 56.982 56.100 0.151 0.000 1.023 75 R CB 0.013 30.367 30.300 0.090 0.000 0.908 75 R HN 0.489 nan 8.270 nan 0.000 0.473 76 Q N -1.246 118.662 119.800 0.180 0.000 2.352 76 Q HA 0.173 4.515 4.340 0.002 0.000 0.212 76 Q C -0.222 175.848 176.000 0.115 0.000 0.888 76 Q CA -0.167 55.711 55.803 0.124 0.000 0.934 76 Q CB 0.463 29.249 28.738 0.081 0.000 1.093 76 Q HN 0.094 nan 8.270 nan 0.000 0.523 77 F N 1.011 120.987 119.950 0.044 0.000 2.429 77 F HA 0.004 4.531 4.527 0.000 0.000 0.348 77 F C 1.133 177.046 175.800 0.188 0.000 1.109 77 F CA 0.270 58.288 58.000 0.031 0.000 1.232 77 F CB 1.178 40.095 39.000 -0.138 0.000 1.157 77 F HN -0.066 nan 8.300 nan 0.000 0.564 78 S N 1.149 116.955 115.700 0.177 0.000 2.846 78 S HA 0.106 4.578 4.470 0.002 0.000 0.249 78 S C -0.183 174.475 174.600 0.097 0.000 1.028 78 S CA -0.872 57.401 58.200 0.122 0.000 1.043 78 S CB -0.736 62.462 63.200 -0.005 0.000 0.990 78 S HN 0.648 nan 8.310 nan 0.000 0.564 79 N N 2.017 120.835 118.700 0.195 0.000 2.415 79 N HA 0.144 4.886 4.740 0.002 0.000 0.248 79 N C -0.069 175.469 175.510 0.046 0.000 1.271 79 N CA -0.374 52.734 53.050 0.096 0.000 0.913 79 N CB 0.539 39.096 38.487 0.115 0.000 1.129 79 N HN 0.305 nan 8.380 nan 0.000 0.444 80 L N 1.008 122.164 121.223 -0.111 0.000 2.485 80 L HA -0.032 4.309 4.340 0.002 0.000 0.275 80 L C 2.024 178.803 176.870 -0.152 0.000 1.207 80 L CA -0.357 54.355 54.840 -0.212 0.000 0.855 80 L CB 0.251 42.068 42.059 -0.404 0.000 1.114 80 L HN 0.494 nan 8.230 nan 0.000 0.485 81 L N 1.981 123.106 121.223 -0.163 0.000 2.127 81 L HA -0.248 4.093 4.340 0.002 0.000 0.211 81 L C 2.218 178.832 176.870 -0.427 0.000 1.089 81 L CA 0.663 55.377 54.840 -0.210 0.000 0.757 81 L CB -0.414 41.577 42.059 -0.113 0.000 0.899 81 L HN 0.620 nan 8.230 nan 0.000 0.434 82 L N 0.256 121.261 121.223 -0.363 0.000 2.043 82 L HA -0.178 4.163 4.340 0.002 0.000 0.212 82 L C 2.492 179.197 176.870 -0.275 0.000 1.075 82 L CA 2.010 56.650 54.840 -0.333 0.000 0.752 82 L CB -0.508 41.409 42.059 -0.236 0.000 0.891 82 L HN 0.259 nan 8.230 nan 0.000 0.432 83 V N -2.260 117.522 119.914 -0.220 0.000 3.217 83 V HA -0.064 4.057 4.120 0.002 0.000 0.264 83 V C 1.831 177.834 176.094 -0.153 0.000 1.135 83 V CA 1.252 63.464 62.300 -0.148 0.000 1.142 83 V CB -1.026 30.740 31.823 -0.096 0.000 0.754 83 V HN 0.739 nan 8.190 nan 0.000 0.484 84 E N -0.547 119.531 120.200 -0.203 0.000 2.474 84 E HA 0.097 4.448 4.350 0.002 0.000 0.195 84 E C 0.315 176.732 176.600 -0.306 0.000 1.039 84 E CA -0.536 55.743 56.400 -0.201 0.000 0.881 84 E CB -0.018 29.590 29.700 -0.153 0.000 0.970 84 E HN 0.562 nan 8.360 nan 0.000 0.486 85 Q N 2.412 121.984 119.800 -0.381 0.000 2.395 85 Q HA 0.180 4.522 4.340 0.002 0.000 0.271 85 Q C -2.143 173.623 176.000 -0.390 0.000 1.026 85 Q CA -1.843 53.670 55.803 -0.484 0.000 0.900 85 Q CB 0.217 28.727 28.738 -0.381 0.000 1.266 85 Q HN 0.158 nan 8.270 nan 0.000 0.430 86 P HA 0.065 nan 4.420 nan 0.000 0.272 86 P C 0.461 177.681 177.300 -0.133 0.000 1.230 86 P CA -0.272 62.667 63.100 -0.269 0.000 0.788 86 P CB 0.598 32.165 31.700 -0.222 0.000 0.949 87 N N 0.809 119.457 118.700 -0.087 0.000 2.149 87 N HA -0.118 4.623 4.740 0.002 0.000 0.188 87 N C 1.443 176.995 175.510 0.069 0.000 1.019 87 N CA 1.609 54.677 53.050 0.031 0.000 0.857 87 N CB -0.960 37.469 38.487 -0.096 0.000 0.997 87 N HN 0.690 nan 8.380 nan 0.000 0.426 88 G N 1.140 109.929 108.800 -0.017 0.000 2.594 88 G HA2 -0.394 3.567 3.960 0.002 0.000 0.297 88 G HA3 -0.394 3.567 3.960 0.002 0.000 0.297 88 G C 0.166 175.117 174.900 0.084 0.000 1.273 88 G CA 0.722 45.833 45.100 0.017 0.000 0.974 88 G HN 0.668 nan 8.290 nan 0.000 0.552 89 N N -0.886 117.897 118.700 0.138 0.000 2.418 89 N HA 0.507 5.249 4.740 0.002 0.000 0.283 89 N C 1.040 176.785 175.510 0.390 0.000 1.267 89 N CA 0.287 53.484 53.050 0.246 0.000 0.975 89 N CB 0.049 38.637 38.487 0.168 0.000 1.167 89 N HN 0.584 nan 8.380 nan 0.000 0.581 90 F N -0.472 119.614 119.950 0.227 0.000 2.216 90 F HA 0.077 4.605 4.527 0.002 0.000 0.300 90 F C 2.193 177.962 175.800 -0.051 0.000 1.085 90 F CA 1.401 59.412 58.000 0.020 0.000 1.326 90 F CB -0.714 38.185 39.000 -0.168 0.000 1.027 90 F HN 0.614 nan 8.300 nan 0.000 0.497 91 A N 0.010 122.812 122.820 -0.029 0.000 1.873 91 A HA -0.175 4.146 4.320 0.002 0.000 0.215 91 A C 2.084 179.589 177.584 -0.131 0.000 1.186 91 A CA 1.810 53.773 52.037 -0.124 0.000 0.616 91 A CB -0.973 18.022 19.000 -0.007 0.000 0.823 91 A HN 0.399 nan 8.150 nan 0.000 0.442 92 D N -0.474 119.909 120.400 -0.029 0.000 2.133 92 D HA -0.129 4.512 4.640 0.002 0.000 0.195 92 D C 1.890 178.157 176.300 -0.055 0.000 0.997 92 D CA 1.973 55.966 54.000 -0.012 0.000 0.840 92 D CB -0.571 40.255 40.800 0.044 0.000 0.947 92 D HN 0.396 nan 8.370 nan 0.000 0.452 93 T N 1.184 115.705 114.554 -0.055 0.000 2.812 93 T HA -0.050 4.301 4.350 0.002 0.000 0.264 93 T C 2.011 176.568 174.700 -0.238 0.000 1.042 93 T CA 0.181 62.236 62.100 -0.074 0.000 1.140 93 T CB 0.121 69.014 68.868 0.041 0.000 0.870 93 T HN 0.052 nan 8.240 nan 0.000 0.445 94 I N 1.720 122.025 120.570 -0.441 0.000 2.202 94 I HA -0.090 4.081 4.170 0.002 0.000 0.242 94 I C 2.901 178.881 176.117 -0.229 0.000 1.091 94 I CA 1.033 62.095 61.300 -0.398 0.000 1.368 94 I CB -1.597 36.053 38.000 -0.584 0.000 1.058 94 I HN 0.164 nan 8.210 nan 0.000 0.410 95 A N 0.916 123.579 122.820 -0.261 0.000 1.873 95 A HA -0.282 4.039 4.320 0.002 0.000 0.218 95 A C 2.559 179.842 177.584 -0.501 0.000 1.193 95 A CA 2.212 54.009 52.037 -0.399 0.000 0.629 95 A CB -0.826 17.974 19.000 -0.335 0.000 0.826 95 A HN 0.380 nan 8.150 nan 0.000 0.447 96 R N -1.080 119.267 120.500 -0.255 0.000 2.091 96 R HA -0.236 4.105 4.340 0.002 0.000 0.238 96 R C 2.369 178.652 176.300 -0.029 0.000 1.136 96 R CA 2.023 58.053 56.100 -0.117 0.000 0.959 96 R CB -0.286 29.976 30.300 -0.063 0.000 0.856 96 R HN 0.537 nan 8.270 nan 0.000 0.437 97 Q N -0.448 119.344 119.800 -0.012 0.000 2.084 97 Q HA -0.206 4.135 4.340 0.002 0.000 0.202 97 Q C 1.708 177.822 176.000 0.190 0.000 0.978 97 Q CA 1.833 57.688 55.803 0.087 0.000 0.844 97 Q CB -0.541 28.258 28.738 0.101 0.000 0.898 97 Q HN 0.482 nan 8.270 nan 0.000 0.426 98 Y N -0.277 120.031 120.300 0.014 0.000 2.114 98 Y HA -0.227 4.324 4.550 0.002 0.000 0.284 98 Y C 1.616 177.712 175.900 0.326 0.000 1.143 98 Y CA 1.575 59.740 58.100 0.109 0.000 1.135 98 Y CB -0.547 37.912 38.460 -0.003 0.000 0.980 98 Y HN 0.136 nan 8.280 nan 0.000 0.499 99 F N -0.160 119.870 119.950 0.132 0.000 2.126 99 F HA -0.261 4.267 4.527 0.002 0.000 0.299 99 F C 2.438 178.376 175.800 0.229 0.000 1.096 99 F CA 0.718 58.852 58.000 0.223 0.000 1.255 99 F CB -1.235 37.939 39.000 0.291 0.000 0.997 99 F HN 0.112 nan 8.300 nan 0.000 0.479 100 I N 0.074 120.802 120.570 0.263 0.000 2.286 100 I HA -0.206 3.965 4.170 0.002 0.000 0.245 100 I C 1.975 178.167 176.117 0.125 0.000 1.104 100 I CA 1.257 62.594 61.300 0.063 0.000 1.397 100 I CB -1.129 36.844 38.000 -0.045 0.000 1.072 100 I HN 0.060 nan 8.210 nan 0.000 0.417 101 D N 1.253 121.795 120.400 0.236 0.000 2.097 101 D HA -0.115 4.526 4.640 0.002 0.000 0.195 101 D C 2.288 178.751 176.300 0.272 0.000 0.989 101 D CA 1.545 55.739 54.000 0.325 0.000 0.827 101 D CB -0.173 40.846 40.800 0.364 0.000 0.966 101 D HN 0.256 nan 8.370 nan 0.000 0.456 102 A N 0.464 123.385 122.820 0.169 0.000 1.892 102 A HA -0.210 4.111 4.320 0.002 0.000 0.218 102 A C 2.200 179.994 177.584 0.350 0.000 1.188 102 A CA 1.745 53.852 52.037 0.117 0.000 0.631 102 A CB -1.340 17.518 19.000 -0.237 0.000 0.822 102 A HN 0.401 nan 8.150 nan 0.000 0.447 103 W N 0.011 121.491 121.300 0.300 0.000 2.355 103 W HA -0.188 4.473 4.660 0.002 0.000 0.309 103 W C 2.279 178.792 176.519 -0.010 0.000 1.206 103 W CA 2.109 59.538 57.345 0.140 0.000 1.284 103 W CB -0.578 28.801 29.460 -0.135 0.000 1.145 103 W HN 0.608 nan 8.180 nan 0.000 0.502 104 H N -1.668 117.465 119.070 0.104 0.000 2.352 104 H HA -0.212 4.345 4.556 0.002 0.000 0.299 104 H C 2.193 177.369 175.328 -0.254 0.000 1.097 104 H CA 1.925 57.819 56.048 -0.258 0.000 1.311 104 H CB -0.278 29.565 29.762 0.135 0.000 1.377 104 H HN -0.040 nan 8.280 nan 0.000 0.504 105 V N 0.806 120.807 119.914 0.144 0.000 2.261 105 V HA -0.302 3.819 4.120 0.002 0.000 0.246 105 V C 2.666 178.770 176.094 0.017 0.000 1.047 105 V CA 1.702 64.074 62.300 0.120 0.000 1.015 105 V CB -0.913 30.991 31.823 0.136 0.000 0.642 105 V HN 0.558 nan 8.190 nan 0.000 0.446 106 A N -0.295 122.509 122.820 -0.027 0.000 1.908 106 A HA -0.228 4.094 4.320 0.002 0.000 0.218 106 A C 2.176 179.645 177.584 -0.192 0.000 1.181 106 A CA 2.335 54.329 52.037 -0.072 0.000 0.627 106 A CB -0.576 18.413 19.000 -0.017 0.000 0.818 106 A HN 0.485 nan 8.150 nan 0.000 0.445 107 L N -1.833 119.127 121.223 -0.438 0.000 2.023 107 L HA 0.015 4.357 4.340 0.002 0.000 0.205 107 L C 2.086 178.813 176.870 -0.238 0.000 1.073 107 L CA 1.954 56.465 54.840 -0.550 0.000 0.745 107 L CB -0.620 40.759 42.059 -1.134 0.000 0.900 107 L HN 0.286 nan 8.230 nan 0.000 0.435 108 F N -0.226 119.683 119.950 -0.068 0.000 2.325 108 F HA -0.049 4.479 4.527 0.002 0.000 0.299 108 F C 2.454 178.254 175.800 0.000 0.000 1.090 108 F CA 1.184 59.180 58.000 -0.007 0.000 1.392 108 F CB -1.739 37.270 39.000 0.014 0.000 1.053 108 F HN 0.051 nan 8.300 nan 0.000 0.521 109 T N 0.024 114.668 114.554 0.150 0.000 2.684 109 T HA -0.187 4.164 4.350 0.002 0.000 0.267 109 T C 2.202 176.942 174.700 0.067 0.000 1.036 109 T CA 1.417 63.571 62.100 0.089 0.000 1.148 109 T CB -0.135 68.764 68.868 0.052 0.000 0.863 109 T HN 0.207 nan 8.240 nan 0.000 0.436 110 R N -0.019 120.509 120.500 0.046 0.000 2.127 110 R HA 0.165 4.506 4.340 0.002 0.000 0.217 110 R C 2.179 178.518 176.300 0.065 0.000 1.074 110 R CA 0.512 56.633 56.100 0.036 0.000 0.991 110 R CB -0.427 29.876 30.300 0.005 0.000 0.895 110 R HN 0.237 nan 8.270 nan 0.000 0.450 111 L N 1.711 123.002 121.223 0.112 0.000 2.395 111 L HA -0.014 4.327 4.340 0.002 0.000 0.218 111 L C 2.142 179.097 176.870 0.142 0.000 1.130 111 L CA 1.188 56.126 54.840 0.163 0.000 0.826 111 L CB -0.241 41.989 42.059 0.285 0.000 0.941 111 L HN 0.138 nan 8.230 nan 0.000 0.451 112 M N -2.438 117.231 119.600 0.114 0.000 2.630 112 M HA 0.136 4.617 4.480 0.002 0.000 0.254 112 M C 1.243 177.568 176.300 0.041 0.000 1.092 112 M CA 1.487 56.825 55.300 0.063 0.000 1.087 112 M CB -0.826 31.800 32.600 0.043 0.000 1.453 112 M HN 0.180 nan 8.290 nan 0.000 0.509 113 E N 1.299 121.526 120.200 0.045 0.000 2.451 113 E HA 0.245 4.596 4.350 0.002 0.000 0.194 113 E C 0.582 177.200 176.600 0.030 0.000 1.027 113 E CA 0.309 56.726 56.400 0.029 0.000 0.914 113 E CB -0.141 29.573 29.700 0.024 0.000 1.054 113 E HN 0.577 nan 8.360 nan 0.000 0.461 114 S N -0.199 115.528 115.700 0.044 0.000 2.572 114 S HA 0.132 4.603 4.470 0.002 0.000 0.279 114 S C 1.144 175.762 174.600 0.029 0.000 1.341 114 S CA -0.275 57.950 58.200 0.043 0.000 1.043 114 S CB 0.756 64.001 63.200 0.076 0.000 0.887 114 S HN 0.528 nan 8.310 nan 0.000 0.516 115 R N 1.466 121.979 120.500 0.021 0.000 2.316 115 R HA 0.023 4.364 4.340 0.002 0.000 0.202 115 R C -0.219 176.097 176.300 0.027 0.000 1.029 115 R CA 0.567 56.677 56.100 0.017 0.000 1.018 115 R CB -0.146 30.159 30.300 0.009 0.000 0.888 115 R HN 0.643 nan 8.270 nan 0.000 0.471 116 D N 0.506 120.932 120.400 0.044 0.000 2.347 116 D HA 0.097 4.738 4.640 0.002 0.000 0.235 116 D C -1.670 174.652 176.300 0.037 0.000 1.149 116 D CA -2.366 51.675 54.000 0.067 0.000 0.850 116 D CB 1.494 42.371 40.800 0.128 0.000 1.061 116 D HN -0.196 nan 8.370 nan 0.000 0.487 117 P HA -0.203 nan 4.420 nan 0.000 0.215 117 P C 1.440 178.684 177.300 -0.093 0.000 1.157 117 P CA 1.697 64.777 63.100 -0.034 0.000 0.874 117 P CB 0.070 31.750 31.700 -0.034 0.000 0.790 118 Q N -0.081 119.616 119.800 -0.172 0.000 2.119 118 Q HA -0.099 4.243 4.340 0.002 0.000 0.201 118 Q C 2.284 178.089 176.000 -0.324 0.000 0.972 118 Q CA 1.469 57.039 55.803 -0.387 0.000 0.847 118 Q CB -1.755 26.458 28.738 -0.875 0.000 0.903 118 Q HN 0.240 nan 8.270 nan 0.000 0.433 119 L N -0.246 120.910 121.223 -0.112 0.000 2.093 119 L HA -0.084 4.257 4.340 0.002 0.000 0.208 119 L C 2.985 179.885 176.870 0.050 0.000 1.085 119 L CA 1.029 55.922 54.840 0.088 0.000 0.755 119 L CB -0.346 41.872 42.059 0.265 0.000 0.904 119 L HN 0.548 nan 8.230 nan 0.000 0.435 120 A N -0.295 122.532 122.820 0.013 0.000 1.877 120 A HA -0.184 4.138 4.320 0.002 0.000 0.216 120 A C 2.472 180.024 177.584 -0.053 0.000 1.186 120 A CA 1.687 53.726 52.037 0.003 0.000 0.620 120 A CB -0.753 18.247 19.000 -0.000 0.000 0.822 120 A HN 0.426 nan 8.150 nan 0.000 0.443 121 A N -0.125 122.636 122.820 -0.099 0.000 1.902 121 A HA -0.081 4.241 4.320 0.002 0.000 0.217 121 A C 2.124 179.596 177.584 -0.186 0.000 1.181 121 A CA 1.558 53.516 52.037 -0.131 0.000 0.623 121 A CB -0.628 18.284 19.000 -0.147 0.000 0.818 121 A HN 0.492 nan 8.150 nan 0.000 0.443 122 I N -0.235 120.186 120.570 -0.249 0.000 2.179 122 I HA -0.232 3.940 4.170 0.002 0.000 0.242 122 I C 2.668 178.552 176.117 -0.389 0.000 1.088 122 I CA 1.519 62.585 61.300 -0.389 0.000 1.357 122 I CB -0.267 37.363 38.000 -0.617 0.000 1.051 122 I HN 0.213 nan 8.210 nan 0.000 0.409 123 S N 0.638 116.191 115.700 -0.245 0.000 2.382 123 S HA -0.164 4.307 4.470 0.002 0.000 0.228 123 S C 2.233 176.714 174.600 -0.200 0.000 1.027 123 S CA 1.258 59.312 58.200 -0.242 0.000 0.991 123 S CB -0.367 62.874 63.200 0.069 0.000 0.823 123 S HN 0.549 nan 8.310 nan 0.000 0.469 124 A N 1.632 124.374 122.820 -0.130 0.000 1.933 124 A HA -0.115 4.206 4.320 0.002 0.000 0.218 124 A C 2.074 179.588 177.584 -0.116 0.000 1.175 124 A CA 1.385 53.368 52.037 -0.090 0.000 0.628 124 A CB -0.341 18.618 19.000 -0.069 0.000 0.814 124 A HN 0.430 nan 8.150 nan 0.000 0.444 125 K N -0.442 119.855 120.400 -0.172 0.000 2.031 125 K HA 0.018 4.339 4.320 0.002 0.000 0.205 125 K C 2.398 178.876 176.600 -0.203 0.000 1.049 125 K CA 0.991 57.176 56.287 -0.170 0.000 0.939 125 K CB -0.326 32.059 32.500 -0.192 0.000 0.717 125 K HN 0.409 nan 8.250 nan 0.000 0.438 126 A N 1.668 124.279 122.820 -0.347 0.000 1.883 126 A HA -0.210 4.111 4.320 0.002 0.000 0.217 126 A C 2.151 179.599 177.584 -0.226 0.000 1.186 126 A CA 1.505 53.265 52.037 -0.460 0.000 0.624 126 A CB -0.620 17.689 19.000 -1.151 0.000 0.822 126 A HN 0.296 nan 8.150 nan 0.000 0.444 127 I N -0.017 120.479 120.570 -0.124 0.000 2.194 127 I HA -0.274 3.897 4.170 0.002 0.000 0.246 127 I C 2.195 178.347 176.117 0.059 0.000 1.093 127 I CA 1.971 63.324 61.300 0.088 0.000 1.355 127 I CB -0.281 37.786 38.000 0.112 0.000 1.046 127 I HN 0.309 nan 8.210 nan 0.000 0.413 128 K N 0.058 120.469 120.400 0.018 0.000 2.063 128 K HA -0.217 4.105 4.320 0.002 0.000 0.208 128 K C 2.034 178.700 176.600 0.110 0.000 1.048 128 K CA 2.025 58.354 56.287 0.070 0.000 0.928 128 K CB -0.265 32.261 32.500 0.044 0.000 0.713 128 K HN 0.489 nan 8.250 nan 0.000 0.442 129 E N 0.462 120.642 120.200 -0.033 0.000 2.072 129 E HA -0.112 4.239 4.350 0.002 0.000 0.190 129 E C 2.082 178.380 176.600 -0.504 0.000 0.982 129 E CA 0.822 57.097 56.400 -0.207 0.000 0.803 129 E CB -0.077 29.505 29.700 -0.197 0.000 0.755 129 E HN 0.317 nan 8.360 nan 0.000 0.453 130 A N 1.536 124.224 122.820 -0.220 0.000 1.940 130 A HA -0.220 4.102 4.320 0.002 0.000 0.219 130 A C 2.040 179.677 177.584 0.088 0.000 1.176 130 A CA 1.348 53.381 52.037 -0.005 0.000 0.631 130 A CB -0.400 18.786 19.000 0.309 0.000 0.814 130 A HN 0.076 nan 8.150 nan 0.000 0.446 131 R N -2.060 118.492 120.500 0.085 0.000 2.081 131 R HA -0.134 4.207 4.340 0.002 0.000 0.235 131 R C 1.984 178.326 176.300 0.069 0.000 1.131 131 R CA 1.722 57.867 56.100 0.076 0.000 0.960 131 R CB -0.465 29.845 30.300 0.015 0.000 0.856 131 R HN 0.687 nan 8.270 nan 0.000 0.436 132 Y N -0.085 120.228 120.300 0.021 0.000 2.224 132 Y HA -0.217 4.334 4.550 0.003 0.000 0.289 132 Y C 2.219 178.271 175.900 0.252 0.000 1.146 132 Y CA 1.689 59.849 58.100 0.101 0.000 1.182 132 Y CB -0.270 38.226 38.460 0.061 0.000 0.983 132 Y HN 0.273 nan 8.280 nan 0.000 0.524 133 H N -1.628 117.652 119.070 0.349 0.000 2.326 133 H HA -0.176 4.381 4.556 0.002 0.000 0.301 133 H C 2.062 177.606 175.328 0.360 0.000 1.081 133 H CA 0.977 57.220 56.048 0.326 0.000 1.334 133 H CB -0.186 29.752 29.762 0.294 0.000 1.385 133 H HN 0.195 nan 8.280 nan 0.000 0.504 134 L N 1.359 122.834 121.223 0.420 0.000 2.083 134 L HA -0.134 4.207 4.340 0.002 0.000 0.209 134 L C 2.263 179.316 176.870 0.305 0.000 1.083 134 L CA 1.418 56.470 54.840 0.352 0.000 0.752 134 L CB -0.397 41.819 42.059 0.261 0.000 0.899 134 L HN 0.056 nan 8.230 nan 0.000 0.433 135 R N -1.724 118.923 120.500 0.245 0.000 2.081 135 R HA -0.205 4.136 4.340 0.002 0.000 0.235 135 R C 2.260 178.691 176.300 0.218 0.000 1.131 135 R CA 1.901 58.105 56.100 0.173 0.000 0.960 135 R CB -0.581 29.776 30.300 0.096 0.000 0.856 135 R HN 0.413 nan 8.270 nan 0.000 0.436 136 F N 1.402 121.472 119.950 0.200 0.000 2.075 136 F HA -0.237 4.292 4.527 0.003 0.000 0.297 136 F C 2.504 178.465 175.800 0.268 0.000 1.113 136 F CA 1.946 60.093 58.000 0.245 0.000 1.218 136 F CB -0.377 38.797 39.000 0.289 0.000 0.984 136 F HN -0.025 nan 8.300 nan 0.000 0.472 137 S N 0.329 116.244 115.700 0.358 0.000 2.368 137 S HA -0.179 4.293 4.470 0.002 0.000 0.224 137 S C 2.233 176.845 174.600 0.019 0.000 1.029 137 S CA 0.963 59.287 58.200 0.206 0.000 0.988 137 S CB -0.778 62.645 63.200 0.372 0.000 0.838 137 S HN 0.484 nan 8.310 nan 0.000 0.462 138 R N 1.444 121.986 120.500 0.069 0.000 2.075 138 R HA -0.031 4.311 4.340 0.002 0.000 0.232 138 R C 2.572 178.758 176.300 -0.191 0.000 1.126 138 R CA 1.336 57.341 56.100 -0.159 0.000 0.963 138 R CB -1.107 29.227 30.300 0.058 0.000 0.858 138 R HN 0.548 nan 8.270 nan 0.000 0.435 139 G N 0.054 108.760 108.800 -0.157 0.000 2.529 139 G HA2 -0.294 3.667 3.960 0.002 0.000 0.219 139 G HA3 -0.294 3.667 3.960 0.002 0.000 0.219 139 G C 1.010 175.668 174.900 -0.403 0.000 1.177 139 G CA 0.975 45.898 45.100 -0.294 0.000 0.773 139 G HN 0.470 nan 8.290 nan 0.000 0.573 140 W N -0.040 121.066 121.300 -0.324 0.000 2.436 140 W HA 0.207 4.868 4.660 0.003 0.000 0.284 140 W C 2.397 178.769 176.519 -0.246 0.000 1.225 140 W CA 0.150 57.322 57.345 -0.288 0.000 1.271 140 W CB -0.287 28.936 29.460 -0.396 0.000 1.114 140 W HN 0.202 nan 8.180 nan 0.000 0.559 141 L N 0.917 122.070 121.223 -0.118 0.000 2.012 141 L HA -0.237 4.105 4.340 0.002 0.000 0.210 141 L C 2.279 179.062 176.870 -0.145 0.000 1.073 141 L CA 2.053 56.774 54.840 -0.199 0.000 0.748 141 L CB -0.824 40.959 42.059 -0.460 0.000 0.891 141 L HN -0.131 nan 8.230 nan 0.000 0.431 142 E N -0.022 120.075 120.200 -0.171 0.000 2.031 142 E HA -0.220 4.132 4.350 0.002 0.000 0.193 142 E C 2.370 178.905 176.600 -0.108 0.000 0.994 142 E CA 1.386 57.704 56.400 -0.136 0.000 0.800 142 E CB -0.362 29.247 29.700 -0.151 0.000 0.752 142 E HN 0.551 nan 8.360 nan 0.000 0.447 143 R N 0.230 120.644 120.500 -0.144 0.000 2.105 143 R HA -0.055 4.286 4.340 0.002 0.000 0.239 143 R C 2.566 178.884 176.300 0.031 0.000 1.135 143 R CA 0.930 56.962 56.100 -0.114 0.000 0.967 143 R CB -0.248 29.860 30.300 -0.320 0.000 0.861 143 R HN 0.185 nan 8.270 nan 0.000 0.442 144 L N -1.397 119.884 121.223 0.095 0.000 2.127 144 L HA 0.064 4.405 4.340 0.002 0.000 0.203 144 L C 2.562 179.459 176.870 0.045 0.000 1.080 144 L CA 1.010 55.920 54.840 0.117 0.000 0.768 144 L CB -0.680 41.468 42.059 0.149 0.000 0.924 144 L HN 0.286 nan 8.230 nan 0.000 0.444 145 G N -0.210 108.594 108.800 0.006 0.000 2.404 145 G HA2 -0.249 3.712 3.960 0.002 0.000 0.215 145 G HA3 -0.249 3.712 3.960 0.002 0.000 0.215 145 G C 0.988 175.882 174.900 -0.010 0.000 1.174 145 G CA 0.394 45.489 45.100 -0.008 0.000 0.780 145 G HN 0.225 nan 8.290 nan 0.000 0.537 146 N N 0.775 119.463 118.700 -0.021 0.000 3.131 146 N HA 0.349 5.090 4.740 0.002 0.000 0.312 146 N C 0.706 176.206 175.510 -0.017 0.000 1.433 146 N CA 0.364 53.400 53.050 -0.023 0.000 1.141 146 N CB 0.403 38.867 38.487 -0.038 0.000 1.431 146 N HN 0.205 nan 8.380 nan 0.000 0.523 147 G N -0.755 108.047 108.800 0.002 0.000 2.667 147 G HA2 0.163 4.124 3.960 0.002 0.000 0.209 147 G HA3 0.163 4.124 3.960 0.002 0.000 0.209 147 G C 0.095 175.003 174.900 0.015 0.000 1.963 147 G CA 0.187 45.295 45.100 0.013 0.000 0.728 147 G HN 0.389 nan 8.290 nan 0.000 0.807 148 T N -1.451 113.118 114.554 0.026 0.000 2.910 148 T HA 0.441 4.792 4.350 0.002 0.000 0.279 148 T C 0.508 175.220 174.700 0.019 0.000 0.989 148 T CA 0.161 62.273 62.100 0.021 0.000 0.968 148 T CB 1.740 70.625 68.868 0.027 0.000 1.135 148 T HN 0.010 nan 8.240 nan 0.000 0.562 149 D N -0.007 120.402 120.400 0.016 0.000 2.097 149 D HA -0.065 4.576 4.640 0.002 0.000 0.195 149 D C 2.234 178.546 176.300 0.019 0.000 0.989 149 D CA 0.778 54.787 54.000 0.014 0.000 0.827 149 D CB -0.601 40.206 40.800 0.011 0.000 0.966 149 D HN 0.312 nan 8.370 nan 0.000 0.456 150 V N 0.908 120.836 119.914 0.024 0.000 2.287 150 V HA -0.265 3.857 4.120 0.002 0.000 0.248 150 V C 2.586 178.702 176.094 0.038 0.000 1.053 150 V CA 2.206 64.524 62.300 0.030 0.000 1.027 150 V CB -0.676 31.165 31.823 0.031 0.000 0.646 150 V HN 0.326 nan 8.190 nan 0.000 0.447 151 S N 0.447 116.174 115.700 0.045 0.000 2.368 151 S HA -0.084 4.388 4.470 0.002 0.000 0.224 151 S C 2.113 176.742 174.600 0.048 0.000 1.029 151 S CA 1.447 59.682 58.200 0.060 0.000 0.988 151 S CB -0.861 62.386 63.200 0.078 0.000 0.838 151 S HN 0.542 nan 8.310 nan 0.000 0.462 152 G N 0.922 109.742 108.800 0.033 0.000 2.422 152 G HA2 -0.209 3.753 3.960 0.002 0.000 0.218 152 G HA3 -0.209 3.753 3.960 0.002 0.000 0.218 152 G C 1.508 176.419 174.900 0.018 0.000 1.146 152 G CA 0.829 45.941 45.100 0.020 0.000 0.769 152 G HN 0.623 nan 8.290 nan 0.000 0.547 153 Q N 0.033 119.846 119.800 0.021 0.000 2.119 153 Q HA -0.049 4.293 4.340 0.002 0.000 0.201 153 Q C 2.435 178.452 176.000 0.029 0.000 0.972 153 Q CA 1.185 57.001 55.803 0.021 0.000 0.847 153 Q CB -0.102 28.648 28.738 0.020 0.000 0.903 153 Q HN 0.425 nan 8.270 nan 0.000 0.433 154 K N -0.221 120.201 120.400 0.036 0.000 2.097 154 K HA -0.124 4.197 4.320 0.002 0.000 0.205 154 K C 1.990 178.612 176.600 0.038 0.000 1.050 154 K CA 1.206 57.519 56.287 0.043 0.000 0.938 154 K CB -0.049 32.485 32.500 0.056 0.000 0.718 154 K HN 0.145 nan 8.250 nan 0.000 0.442 155 M N 1.047 120.665 119.600 0.030 0.000 2.229 155 M HA -0.165 4.317 4.480 0.002 0.000 0.264 155 M C 2.032 178.347 176.300 0.024 0.000 1.063 155 M CA 1.649 56.957 55.300 0.015 0.000 1.114 155 M CB -0.044 32.560 32.600 0.007 0.000 1.387 155 M HN -0.033 nan 8.290 nan 0.000 0.420 156 Q N -0.186 119.630 119.800 0.026 0.000 2.083 156 Q HA -0.124 4.217 4.340 0.002 0.000 0.198 156 Q C 1.989 178.017 176.000 0.047 0.000 0.969 156 Q CA 1.873 57.693 55.803 0.029 0.000 0.838 156 Q CB -0.252 28.491 28.738 0.010 0.000 0.900 156 Q HN 0.655 nan 8.270 nan 0.000 0.436 157 Q N -0.551 119.276 119.800 0.046 0.000 2.135 157 Q HA -0.176 4.165 4.340 0.002 0.000 0.204 157 Q C 1.995 178.045 176.000 0.083 0.000 0.981 157 Q CA 1.474 57.313 55.803 0.060 0.000 0.856 157 Q CB -0.293 28.476 28.738 0.052 0.000 0.902 157 Q HN 0.511 nan 8.270 nan 0.000 0.425 158 A N 0.780 123.642 122.820 0.071 0.000 1.877 158 A HA -0.186 4.135 4.320 0.002 0.000 0.216 158 A C 2.022 179.685 177.584 0.131 0.000 1.186 158 A CA 1.235 53.316 52.037 0.073 0.000 0.620 158 A CB -0.618 18.393 19.000 0.018 0.000 0.822 158 A HN 0.310 nan 8.150 nan 0.000 0.443 159 I N 0.209 120.873 120.570 0.158 0.000 2.226 159 I HA -0.275 3.897 4.170 0.002 0.000 0.245 159 I C 2.086 178.441 176.117 0.396 0.000 1.100 159 I CA 1.278 62.782 61.300 0.339 0.000 1.374 159 I CB -0.425 37.764 38.000 0.315 0.000 1.057 159 I HN 0.298 nan 8.210 nan 0.000 0.413 160 N N 0.851 119.685 118.700 0.224 0.000 2.120 160 N HA -0.210 4.531 4.740 0.002 0.000 0.188 160 N C 1.753 177.413 175.510 0.250 0.000 1.024 160 N CA 1.169 54.338 53.050 0.199 0.000 0.852 160 N CB -0.347 38.201 38.487 0.102 0.000 1.003 160 N HN 0.315 nan 8.380 nan 0.000 0.424 161 K N 0.537 121.068 120.400 0.218 0.000 2.097 161 K HA -0.001 4.321 4.320 0.002 0.000 0.206 161 K C 1.637 178.414 176.600 0.294 0.000 1.049 161 K CA 0.856 57.271 56.287 0.213 0.000 0.933 161 K CB -0.031 32.569 32.500 0.165 0.000 0.717 161 K HN 0.143 nan 8.250 nan 0.000 0.442 162 L N -0.394 121.053 121.223 0.374 0.000 2.477 162 L HA -0.038 4.303 4.340 0.002 0.000 0.220 162 L C 2.063 179.224 176.870 0.485 0.000 1.106 162 L CA -0.154 54.976 54.840 0.483 0.000 0.851 162 L CB -0.225 42.106 42.059 0.452 0.000 0.994 162 L HN 0.422 nan 8.230 nan 0.000 0.462 163 W N 2.669 124.126 121.300 0.261 0.000 2.338 163 W HA -0.265 4.397 4.660 0.003 0.000 0.304 163 W C 2.442 178.960 176.519 -0.003 0.000 1.212 163 W CA 2.092 59.539 57.345 0.171 0.000 1.264 163 W CB -0.070 29.477 29.460 0.146 0.000 1.142 163 W HN 0.277 nan 8.180 nan 0.000 0.512 164 R N -0.550 119.881 120.500 -0.115 0.000 2.241 164 R HA -0.181 4.161 4.340 0.002 0.000 0.224 164 R C 1.652 177.542 176.300 -0.683 0.000 1.101 164 R CA 1.558 57.368 56.100 -0.484 0.000 0.995 164 R CB -1.427 28.426 30.300 -0.744 0.000 0.870 164 R HN 0.113 nan 8.270 nan 0.000 0.463 165 F N 1.947 121.718 119.950 -0.299 0.000 2.789 165 F HA 0.071 4.599 4.527 0.003 0.000 0.300 165 F C 2.260 177.786 175.800 -0.456 0.000 1.132 165 F CA 1.101 58.906 58.000 -0.324 0.000 1.404 165 F CB 0.054 38.926 39.000 -0.212 0.000 1.114 165 F HN 0.136 nan 8.300 nan 0.000 0.584 166 T N -2.661 111.610 114.554 -0.472 0.000 2.995 166 T HA -0.020 4.331 4.350 0.002 0.000 0.269 166 T C 2.233 176.480 174.700 -0.756 0.000 1.091 166 T CA 0.802 62.436 62.100 -0.778 0.000 1.128 166 T CB -0.455 67.732 68.868 -1.135 0.000 0.891 166 T HN 0.168 nan 8.240 nan 0.000 0.492 167 A N 1.941 124.466 122.820 -0.492 0.000 1.940 167 A HA -0.138 4.183 4.320 0.002 0.000 0.219 167 A C 2.269 179.637 177.584 -0.360 0.000 1.176 167 A CA 1.808 53.664 52.037 -0.302 0.000 0.631 167 A CB -0.880 18.007 19.000 -0.187 0.000 0.814 167 A HN 0.667 nan 8.150 nan 0.000 0.446 168 E N -0.189 119.762 120.200 -0.414 0.000 2.265 168 E HA -0.130 4.222 4.350 0.002 0.000 0.196 168 E C 1.650 177.894 176.600 -0.593 0.000 0.996 168 E CA 0.640 56.802 56.400 -0.397 0.000 0.832 168 E CB -0.242 29.260 29.700 -0.330 0.000 0.756 168 E HN 0.687 nan 8.360 nan 0.000 0.491 169 L N -0.362 120.255 121.223 -1.009 0.000 2.265 169 L HA -0.125 4.216 4.340 0.002 0.000 0.215 169 L C 0.858 177.120 176.870 -1.013 0.000 1.117 169 L CA 0.721 54.689 54.840 -1.453 0.000 0.782 169 L CB -0.045 40.639 42.059 -2.292 0.000 0.914 169 L HN 0.198 nan 8.230 nan 0.000 0.441 170 F N -2.222 117.599 119.950 -0.214 0.000 2.772 170 F HA 0.247 4.775 4.527 0.003 0.000 0.316 170 F C 0.386 176.144 175.800 -0.070 0.000 1.114 170 F CA -1.466 56.477 58.000 -0.095 0.000 1.191 170 F CB -0.245 38.675 39.000 -0.133 0.000 1.065 170 F HN -0.162 nan 8.300 nan 0.000 0.534 171 D N 1.739 122.131 120.400 -0.014 0.000 2.308 171 D HA 0.552 5.194 4.640 0.002 0.000 0.251 171 D C -0.290 176.022 176.300 0.020 0.000 1.127 171 D CA 0.165 54.159 54.000 -0.010 0.000 0.876 171 D CB 1.046 41.801 40.800 -0.075 0.000 1.176 171 D HN 0.221 nan 8.370 nan 0.000 0.446 172 A N 3.618 126.459 122.820 0.036 0.000 2.343 172 A HA 0.570 4.891 4.320 0.002 0.000 0.316 172 A C -0.738 176.865 177.584 0.030 0.000 1.104 172 A CA -0.833 51.233 52.037 0.048 0.000 0.768 172 A CB 1.062 20.096 19.000 0.056 0.000 1.213 172 A HN 0.693 nan 8.150 nan 0.000 0.456 173 D N 0.794 121.214 120.400 0.034 0.000 2.650 173 D HA 0.257 4.898 4.640 0.002 0.000 0.255 173 D C 1.017 177.333 176.300 0.026 0.000 1.135 173 D CA -0.116 53.897 54.000 0.023 0.000 1.099 173 D CB 0.092 40.900 40.800 0.014 0.000 1.273 173 D HN 0.450 nan 8.370 nan 0.000 0.628 174 E N 0.237 120.448 120.200 0.018 0.000 2.130 174 E HA -0.201 4.151 4.350 0.002 0.000 0.196 174 E C 2.112 178.722 176.600 0.016 0.000 0.998 174 E CA 1.119 57.527 56.400 0.013 0.000 0.806 174 E CB -0.607 29.098 29.700 0.009 0.000 0.738 174 E HN 0.584 nan 8.360 nan 0.000 0.459 175 I N 2.154 122.742 120.570 0.031 0.000 2.179 175 I HA -0.247 3.924 4.170 0.002 0.000 0.242 175 I C 2.214 178.352 176.117 0.034 0.000 1.088 175 I CA 1.649 62.974 61.300 0.043 0.000 1.357 175 I CB -0.320 37.728 38.000 0.081 0.000 1.051 175 I HN -0.037 nan 8.210 nan 0.000 0.409 176 D N 0.939 121.384 120.400 0.075 0.000 2.104 176 D HA -0.165 4.477 4.640 0.002 0.000 0.194 176 D C 2.288 178.582 176.300 -0.010 0.000 0.994 176 D CA 1.560 55.597 54.000 0.063 0.000 0.830 176 D CB -0.209 40.664 40.800 0.123 0.000 0.959 176 D HN 0.341 nan 8.370 nan 0.000 0.452 177 I N 1.516 122.088 120.570 0.004 0.000 2.142 177 I HA -0.258 3.914 4.170 0.002 0.000 0.240 177 I C 2.668 178.770 176.117 -0.025 0.000 1.078 177 I CA 1.124 62.420 61.300 -0.006 0.000 1.343 177 I CB -0.325 37.678 38.000 0.004 0.000 1.046 177 I HN -0.091 nan 8.210 nan 0.000 0.405 178 A N 0.912 123.718 122.820 -0.024 0.000 1.917 178 A HA -0.208 4.113 4.320 0.002 0.000 0.219 178 A C 2.280 179.831 177.584 -0.054 0.000 1.182 178 A CA 1.797 53.815 52.037 -0.031 0.000 0.633 178 A CB -0.994 17.992 19.000 -0.023 0.000 0.819 178 A HN 0.436 nan 8.150 nan 0.000 0.448 179 L N 0.022 121.190 121.223 -0.091 0.000 2.240 179 L HA -0.093 4.249 4.340 0.002 0.000 0.211 179 L C 2.912 179.698 176.870 -0.139 0.000 1.106 179 L CA 1.223 55.976 54.840 -0.145 0.000 0.793 179 L CB -0.328 41.565 42.059 -0.277 0.000 0.927 179 L HN 0.610 nan 8.230 nan 0.000 0.446 180 S N -0.490 115.142 115.700 -0.114 0.000 2.406 180 S HA -0.160 4.311 4.470 0.002 0.000 0.228 180 S C 1.706 176.278 174.600 -0.046 0.000 1.020 180 S CA 0.790 58.944 58.200 -0.076 0.000 0.965 180 S CB -0.223 62.948 63.200 -0.047 0.000 0.798 180 S HN 0.431 nan 8.310 nan 0.000 0.488 181 E N 1.085 121.262 120.200 -0.039 0.000 2.265 181 E HA -0.090 4.261 4.350 0.002 0.000 0.196 181 E C 1.573 178.157 176.600 -0.026 0.000 0.996 181 E CA 1.152 57.536 56.400 -0.026 0.000 0.832 181 E CB -0.073 29.615 29.700 -0.020 0.000 0.756 181 E HN 0.739 nan 8.360 nan 0.000 0.491 182 E N -0.791 119.387 120.200 -0.035 0.000 2.479 182 E HA 0.082 4.433 4.350 0.002 0.000 0.193 182 E C 0.864 177.448 176.600 -0.028 0.000 1.049 182 E CA 0.228 56.610 56.400 -0.029 0.000 0.870 182 E CB 0.705 30.386 29.700 -0.033 0.000 0.944 182 E HN 0.316 nan 8.360 nan 0.000 0.492 183 G N 1.387 110.167 108.800 -0.032 0.000 2.166 183 G HA2 -0.314 3.647 3.960 0.002 0.000 0.260 183 G HA3 -0.314 3.647 3.960 0.002 0.000 0.260 183 G C 0.810 175.693 174.900 -0.029 0.000 0.986 183 G CA 0.642 45.727 45.100 -0.025 0.000 0.683 183 G HN 0.345 nan 8.290 nan 0.000 0.527 184 I N 0.144 120.681 120.570 -0.054 0.000 2.494 184 I HA 0.367 4.538 4.170 0.002 0.000 0.250 184 I C 1.830 177.883 176.117 -0.107 0.000 1.112 184 I CA 1.118 62.383 61.300 -0.059 0.000 1.438 184 I CB -0.083 37.876 38.000 -0.069 0.000 1.111 184 I HN 0.415 nan 8.210 nan 0.000 0.431 185 A N 0.369 123.062 122.820 -0.212 0.000 2.313 185 A HA 0.696 5.018 4.320 0.002 0.000 0.323 185 A C -0.671 176.848 177.584 -0.108 0.000 1.133 185 A CA -0.390 51.454 52.037 -0.322 0.000 0.847 185 A CB 1.148 19.624 19.000 -0.874 0.000 1.308 185 A HN -0.103 nan 8.150 nan 0.000 0.475 186 V N 1.642 121.558 119.914 0.002 0.000 2.439 186 V HA 0.218 4.339 4.120 0.002 0.000 0.282 186 V C -0.221 175.905 176.094 0.054 0.000 1.039 186 V CA -0.511 61.807 62.300 0.030 0.000 0.913 186 V CB 1.467 33.307 31.823 0.029 0.000 0.983 186 V HN 0.891 nan 8.190 nan 0.000 0.460 187 D N 6.731 127.151 120.400 0.033 0.000 2.338 187 D HA 0.168 4.809 4.640 0.002 0.000 0.255 187 D C -1.599 174.751 176.300 0.084 0.000 1.237 187 D CA -1.879 52.153 54.000 0.053 0.000 0.883 187 D CB 1.901 42.719 40.800 0.030 0.000 1.087 187 D HN 0.201 nan 8.370 nan 0.000 0.485 188 P HA -0.140 nan 4.420 nan 0.000 0.216 188 P C 1.223 178.662 177.300 0.231 0.000 1.150 188 P CA 1.125 64.342 63.100 0.195 0.000 0.843 188 P CB 0.217 32.039 31.700 0.204 0.000 0.787 189 R N -0.773 119.818 120.500 0.152 0.000 2.139 189 R HA -0.109 4.233 4.340 0.002 0.000 0.243 189 R C 2.038 178.365 176.300 0.044 0.000 1.145 189 R CA 1.982 58.145 56.100 0.105 0.000 0.976 189 R CB -1.242 29.091 30.300 0.056 0.000 0.866 189 R HN 0.348 nan 8.270 nan 0.000 0.449 190 T N -2.031 112.551 114.554 0.047 0.000 3.148 190 T HA 0.115 4.466 4.350 0.002 0.000 0.253 190 T C 1.537 176.246 174.700 0.014 0.000 1.134 190 T CA 0.302 62.408 62.100 0.011 0.000 1.051 190 T CB 0.046 68.919 68.868 0.009 0.000 0.959 190 T HN 0.122 nan 8.240 nan 0.000 0.525 191 L N -0.108 121.159 121.223 0.073 0.000 2.529 191 L HA 0.349 4.690 4.340 0.002 0.000 0.223 191 L C 2.931 179.852 176.870 0.085 0.000 1.113 191 L CA 0.001 54.908 54.840 0.112 0.000 0.861 191 L CB -0.323 41.843 42.059 0.178 0.000 1.012 191 L HN 0.202 nan 8.230 nan 0.000 0.461 192 R N 0.985 121.352 120.500 -0.223 0.000 2.081 192 R HA -0.194 4.147 4.340 0.002 0.000 0.235 192 R C 2.291 178.403 176.300 -0.314 0.000 1.131 192 R CA 1.600 57.248 56.100 -0.754 0.000 0.960 192 R CB -0.171 29.588 30.300 -0.902 0.000 0.856 192 R HN 0.313 nan 8.270 nan 0.000 0.436 193 A N 0.882 123.593 122.820 -0.182 0.000 1.858 193 A HA -0.125 4.196 4.320 0.002 0.000 0.216 193 A C 2.414 179.947 177.584 -0.085 0.000 1.190 193 A CA 1.860 53.820 52.037 -0.127 0.000 0.617 193 A CB -0.981 17.971 19.000 -0.081 0.000 0.827 193 A HN 0.558 nan 8.150 nan 0.000 0.443 194 A N -1.894 120.912 122.820 -0.022 0.000 1.933 194 A HA -0.162 4.160 4.320 0.002 0.000 0.218 194 A C 2.003 179.612 177.584 0.041 0.000 1.175 194 A CA 1.605 53.647 52.037 0.008 0.000 0.628 194 A CB -0.873 18.144 19.000 0.028 0.000 0.814 194 A HN 0.850 nan 8.150 nan 0.000 0.444 195 W N 0.726 121.985 121.300 -0.069 0.000 2.378 195 W HA -0.131 4.531 4.660 0.003 0.000 0.313 195 W C 2.094 178.532 176.519 -0.135 0.000 1.197 195 W CA 1.940 59.281 57.345 -0.008 0.000 1.304 195 W CB -0.146 29.455 29.460 0.235 0.000 1.148 195 W HN 0.443 nan 8.180 nan 0.000 0.494 196 E N -0.052 120.076 120.200 -0.120 0.000 2.110 196 E HA -0.216 4.136 4.350 0.002 0.000 0.193 196 E C 2.278 178.480 176.600 -0.663 0.000 0.988 196 E CA 1.200 57.150 56.400 -0.750 0.000 0.804 196 E CB -0.534 28.578 29.700 -0.979 0.000 0.745 196 E HN 0.336 nan 8.360 nan 0.000 0.458 197 A N 1.548 124.175 122.820 -0.322 0.000 1.883 197 A HA -0.287 4.034 4.320 0.002 0.000 0.217 197 A C 2.100 179.625 177.584 -0.099 0.000 1.186 197 A CA 2.030 53.976 52.037 -0.152 0.000 0.624 197 A CB -0.436 18.514 19.000 -0.084 0.000 0.822 197 A HN 0.224 nan 8.150 nan 0.000 0.444 198 E N -0.363 119.750 120.200 -0.145 0.000 2.051 198 E HA -0.071 4.281 4.350 0.002 0.000 0.189 198 E C 1.760 178.330 176.600 -0.051 0.000 0.979 198 E CA 1.642 57.989 56.400 -0.088 0.000 0.803 198 E CB -0.451 29.178 29.700 -0.117 0.000 0.761 198 E HN 0.201 nan 8.360 nan 0.000 0.451 199 V N 0.423 120.169 119.914 -0.279 0.000 2.323 199 V HA -0.148 3.974 4.120 0.002 0.000 0.244 199 V C 2.131 178.379 176.094 0.257 0.000 1.041 199 V CA 1.562 63.773 62.300 -0.149 0.000 1.025 199 V CB -0.683 30.596 31.823 -0.906 0.000 0.656 199 V HN 0.237 nan 8.190 nan 0.000 0.451 200 F N 1.184 121.101 119.950 -0.055 0.000 2.120 200 F HA -0.206 4.322 4.527 0.002 0.000 0.300 200 F C 2.477 178.292 175.800 0.026 0.000 1.095 200 F CA 1.166 59.176 58.000 0.016 0.000 1.249 200 F CB -1.580 37.431 39.000 0.018 0.000 0.995 200 F HN 0.144 nan 8.300 nan 0.000 0.480 201 A N 0.264 123.217 122.820 0.222 0.000 1.858 201 A HA -0.047 4.274 4.320 0.002 0.000 0.216 201 A C 2.663 180.315 177.584 0.113 0.000 1.190 201 A CA 1.885 54.000 52.037 0.131 0.000 0.617 201 A CB -1.547 17.506 19.000 0.089 0.000 0.827 201 A HN 0.387 nan 8.150 nan 0.000 0.443 202 G N -0.051 108.845 108.800 0.160 0.000 2.440 202 G HA2 -0.214 3.748 3.960 0.002 0.000 0.218 202 G HA3 -0.214 3.748 3.960 0.002 0.000 0.218 202 G C 1.537 176.464 174.900 0.046 0.000 1.154 202 G CA 1.172 46.337 45.100 0.108 0.000 0.767 202 G HN 0.476 nan 8.290 nan 0.000 0.552 203 I N 1.026 121.674 120.570 0.130 0.000 2.226 203 I HA -0.203 3.968 4.170 0.002 0.000 0.245 203 I C 2.624 178.752 176.117 0.019 0.000 1.100 203 I CA 1.524 62.872 61.300 0.080 0.000 1.374 203 I CB -0.271 37.803 38.000 0.124 0.000 1.057 203 I HN 0.261 nan 8.210 nan 0.000 0.413 204 N N 1.124 119.839 118.700 0.025 0.000 2.084 204 N HA -0.281 4.461 4.740 0.002 0.000 0.190 204 N C 1.842 177.349 175.510 -0.004 0.000 1.030 204 N CA 1.612 54.663 53.050 0.001 0.000 0.849 204 N CB -0.182 38.313 38.487 0.012 0.000 1.012 204 N HN 0.285 nan 8.380 nan 0.000 0.423 205 E N -0.946 119.254 120.200 0.002 0.000 2.265 205 E HA -0.083 4.269 4.350 0.002 0.000 0.196 205 E C 0.871 177.452 176.600 -0.031 0.000 0.996 205 E CA 0.860 57.252 56.400 -0.014 0.000 0.832 205 E CB -0.172 29.521 29.700 -0.012 0.000 0.756 205 E HN 0.558 nan 8.360 nan 0.000 0.491 206 A N 0.516 123.313 122.820 -0.037 0.000 2.307 206 A HA 0.048 4.369 4.320 0.002 0.000 0.218 206 A C 0.908 178.472 177.584 -0.033 0.000 1.228 206 A CA 0.842 52.850 52.037 -0.048 0.000 0.857 206 A CB -0.444 18.516 19.000 -0.068 0.000 0.897 206 A HN 0.369 nan 8.150 nan 0.000 0.495 207 T N -2.920 111.617 114.554 -0.028 0.000 4.252 207 T HA -0.182 4.169 4.350 0.002 0.000 0.331 207 T C -0.103 174.581 174.700 -0.027 0.000 0.771 207 T CA 1.421 63.506 62.100 -0.025 0.000 1.939 207 T CB -2.941 65.913 68.868 -0.022 0.000 1.907 207 T HN 0.449 nan 8.240 nan 0.000 0.892 208 L N -0.197 121.008 121.223 -0.030 0.000 2.271 208 L HA 0.723 5.065 4.340 0.002 0.000 0.265 208 L C 0.311 177.146 176.870 -0.059 0.000 1.013 208 L CA -1.585 53.235 54.840 -0.034 0.000 0.820 208 L CB 1.063 43.110 42.059 -0.020 0.000 1.352 208 L HN 0.107 nan 8.230 nan 0.000 0.443 209 N N 0.116 118.768 118.700 -0.081 0.000 2.400 209 N HA 0.302 5.043 4.740 0.002 0.000 0.288 209 N C -0.809 174.571 175.510 -0.216 0.000 1.024 209 N CA -0.475 52.493 53.050 -0.136 0.000 0.894 209 N CB 2.293 40.704 38.487 -0.126 0.000 1.173 209 N HN 0.147 nan 8.380 nan 0.000 0.487 210 V N 3.789 123.514 119.914 -0.315 0.000 2.529 210 V HA 0.086 4.208 4.120 0.002 0.000 0.292 210 V C -1.690 174.046 176.094 -0.597 0.000 1.028 210 V CA -0.853 61.117 62.300 -0.549 0.000 1.074 210 V CB -0.052 31.333 31.823 -0.730 0.000 0.958 210 V HN 0.534 nan 8.190 nan 0.000 0.481 211 P HA 0.118 nan 4.420 nan 0.000 0.269 211 P C 0.240 177.249 177.300 -0.486 0.000 1.215 211 P CA -0.182 62.536 63.100 -0.637 0.000 0.780 211 P CB 0.636 31.852 31.700 -0.807 0.000 0.898 212 Q N 1.446 121.104 119.800 -0.236 0.000 2.376 212 Q HA 0.058 4.400 4.340 0.002 0.000 0.206 212 Q C 0.618 176.614 176.000 -0.006 0.000 0.921 212 Q CA 0.688 56.424 55.803 -0.111 0.000 0.911 212 Q CB -0.611 28.079 28.738 -0.079 0.000 1.032 212 Q HN 0.582 nan 8.270 nan 0.000 0.510 213 E N 0.272 120.485 120.200 0.021 0.000 2.529 213 E HA 0.328 4.679 4.350 0.002 0.000 0.259 213 E C -0.159 176.607 176.600 0.276 0.000 0.966 213 E CA 0.563 57.049 56.400 0.143 0.000 0.937 213 E CB -0.822 28.994 29.700 0.193 0.000 0.923 213 E HN 0.614 nan 8.360 nan 0.000 0.468 214 Q N 0.717 120.657 119.800 0.232 0.000 2.295 214 Q HA 0.632 4.973 4.340 0.002 0.000 0.259 214 Q C 0.563 176.742 176.000 0.299 0.000 0.976 214 Q CA -0.088 55.870 55.803 0.259 0.000 0.923 214 Q CB 0.720 29.555 28.738 0.161 0.000 1.185 214 Q HN 1.900 nan 8.270 nan 0.000 0.410 215 A N 2.162 125.126 122.820 0.240 0.000 2.511 215 A HA 0.470 4.791 4.320 0.002 0.000 0.242 215 A C 0.282 177.903 177.584 0.062 0.000 1.069 215 A CA 0.707 52.765 52.037 0.035 0.000 0.763 215 A CB -0.225 18.613 19.000 -0.269 0.000 1.001 215 A HN 1.817 nan 8.150 nan 0.000 0.498 216 Y N 0.246 120.478 120.300 -0.114 0.000 2.666 216 Y HA 0.432 4.984 4.550 0.002 0.000 0.260 216 Y C 0.345 176.171 175.900 -0.123 0.000 1.089 216 Y CA -0.780 57.264 58.100 -0.094 0.000 1.246 216 Y CB 0.253 38.674 38.460 -0.064 0.000 1.353 216 Y HN 0.437 nan 8.280 nan 0.000 0.558 217 R N 2.690 122.852 120.500 -0.563 0.000 2.255 217 R HA 0.515 4.857 4.340 0.002 0.000 0.326 217 R C -0.326 175.855 176.300 -0.199 0.000 0.986 217 R CA 0.395 56.237 56.100 -0.430 0.000 0.847 217 R CB 1.273 31.146 30.300 -0.712 0.000 1.111 217 R HN 0.547 nan 8.270 nan 0.000 0.452 218 T N -2.251 112.236 114.554 -0.112 0.000 2.838 218 T HA 0.750 5.101 4.350 0.002 0.000 0.292 218 T C 0.723 175.372 174.700 -0.086 0.000 1.113 218 T CA -0.072 61.967 62.100 -0.102 0.000 1.008 218 T CB 2.541 71.351 68.868 -0.097 0.000 1.259 218 T HN 0.532 nan 8.240 nan 0.000 0.520 219 G N -0.745 107.982 108.800 -0.121 0.000 3.211 219 G HA2 0.026 3.988 3.960 0.002 0.000 0.202 219 G HA3 0.026 3.988 3.960 0.002 0.000 0.202 219 G C 1.236 175.979 174.900 -0.261 0.000 1.035 219 G CA 0.346 45.357 45.100 -0.148 0.000 0.846 219 G HN 1.322 nan 8.290 nan 0.000 0.464 220 G N 1.145 109.758 108.800 -0.313 0.000 2.513 220 G HA2 -0.236 3.726 3.960 0.002 0.000 0.219 220 G HA3 -0.236 3.726 3.960 0.002 0.000 0.219 220 G C 1.583 176.308 174.900 -0.291 0.000 1.160 220 G CA 1.790 46.595 45.100 -0.492 0.000 0.767 220 G HN 0.567 nan 8.290 nan 0.000 0.571 221 K N -0.041 120.259 120.400 -0.167 0.000 2.211 221 K HA -0.034 4.287 4.320 0.002 0.000 0.204 221 K C 2.033 178.591 176.600 -0.070 0.000 1.047 221 K CA 1.054 57.284 56.287 -0.095 0.000 0.935 221 K CB -0.034 32.413 32.500 -0.088 0.000 0.728 221 K HN 0.193 nan 8.250 nan 0.000 0.452 222 K N -0.721 119.621 120.400 -0.096 0.000 2.397 222 K HA 0.076 4.397 4.320 0.002 0.000 0.202 222 K C 0.269 176.837 176.600 -0.053 0.000 1.022 222 K CA 0.300 56.552 56.287 -0.059 0.000 1.141 222 K CB 1.013 33.482 32.500 -0.052 0.000 0.857 222 K HN 0.297 nan 8.250 nan 0.000 0.514 223 G N 1.322 110.073 108.800 -0.082 0.000 2.136 223 G HA2 -0.249 3.713 3.960 0.002 0.000 0.242 223 G HA3 -0.249 3.713 3.960 0.002 0.000 0.242 223 G C -0.156 174.705 174.900 -0.064 0.000 0.989 223 G CA -0.222 44.889 45.100 0.018 0.000 0.682 223 G HN 0.218 nan 8.290 nan 0.000 0.522 224 L N 2.268 123.329 121.223 -0.272 0.000 2.297 224 L HA 0.507 4.848 4.340 0.002 0.000 0.277 224 L C 0.555 177.235 176.870 -0.316 0.000 1.040 224 L CA -0.939 53.790 54.840 -0.185 0.000 0.867 224 L CB 0.532 42.526 42.059 -0.109 0.000 1.244 224 L HN 0.156 nan 8.230 nan 0.000 0.433 225 H N 0.461 119.532 119.070 0.003 0.000 2.630 225 H HA 0.397 4.954 4.556 0.002 0.000 0.343 225 H C 0.179 175.510 175.328 0.005 0.000 1.232 225 H CA -0.530 55.515 56.048 -0.005 0.000 1.294 225 H CB 1.992 31.741 29.762 -0.022 0.000 1.746 225 H HN 0.487 nan 8.280 nan 0.000 0.593 226 T N -1.738 112.908 114.554 0.153 0.000 2.766 226 T HA 0.018 4.369 4.350 0.002 0.000 0.295 226 T C 0.920 175.637 174.700 0.027 0.000 1.024 226 T CA -0.544 61.617 62.100 0.102 0.000 1.018 226 T CB 0.476 69.446 68.868 0.170 0.000 1.002 226 T HN 0.584 nan 8.240 nan 0.000 0.532 227 E N -0.589 119.556 120.200 -0.092 0.000 2.526 227 E HA -0.043 4.308 4.350 0.002 0.000 0.198 227 E C 1.212 177.676 176.600 -0.226 0.000 1.091 227 E CA 0.335 56.640 56.400 -0.158 0.000 0.880 227 E CB -0.238 29.354 29.700 -0.180 0.000 0.873 227 E HN 0.750 nan 8.360 nan 0.000 0.527 228 H N -0.571 118.467 119.070 -0.053 0.000 2.431 228 H HA -0.013 4.544 4.556 0.002 0.000 0.295 228 H C 1.856 177.108 175.328 -0.126 0.000 1.038 228 H CA 0.385 56.380 56.048 -0.088 0.000 1.360 228 H CB 0.304 30.004 29.762 -0.104 0.000 1.433 228 H HN 0.057 nan 8.280 nan 0.000 0.536 229 L N 0.574 121.779 121.223 -0.029 0.000 2.046 229 L HA -0.051 4.290 4.340 0.002 0.000 0.208 229 L C 2.415 179.164 176.870 -0.201 0.000 1.077 229 L CA 1.877 56.606 54.840 -0.185 0.000 0.747 229 L CB -1.015 40.835 42.059 -0.348 0.000 0.896 229 L HN 0.326 nan 8.230 nan 0.000 0.432 230 G N -0.321 108.394 108.800 -0.143 0.000 2.553 230 G HA2 -0.263 3.698 3.960 0.002 0.000 0.218 230 G HA3 -0.263 3.698 3.960 0.002 0.000 0.218 230 G C -0.535 174.298 174.900 -0.112 0.000 1.195 230 G CA 1.060 46.086 45.100 -0.123 0.000 0.779 230 G HN 0.369 nan 8.290 nan 0.000 0.577 231 P HA -0.066 nan 4.420 nan 0.000 0.216 231 P C 2.198 179.442 177.300 -0.092 0.000 1.150 231 P CA 1.110 64.162 63.100 -0.080 0.000 0.837 231 P CB -0.101 31.561 31.700 -0.064 0.000 0.786 232 M N -1.526 118.008 119.600 -0.110 0.000 2.080 232 M HA -0.165 4.316 4.480 0.002 0.000 0.260 232 M C 2.066 178.278 176.300 -0.147 0.000 1.068 232 M CA 1.865 57.087 55.300 -0.130 0.000 1.109 232 M CB -0.986 31.516 32.600 -0.163 0.000 1.342 232 M HN -0.067 nan 8.290 nan 0.000 0.405 233 L N -0.451 120.649 121.223 -0.203 0.000 2.083 233 L HA -0.171 4.170 4.340 0.002 0.000 0.209 233 L C 2.821 179.648 176.870 -0.072 0.000 1.083 233 L CA 1.017 55.737 54.840 -0.200 0.000 0.752 233 L CB -0.972 40.909 42.059 -0.296 0.000 0.899 233 L HN 0.320 nan 8.230 nan 0.000 0.433 234 A N -0.103 122.681 122.820 -0.060 0.000 1.883 234 A HA -0.273 4.048 4.320 0.002 0.000 0.217 234 A C 2.268 179.856 177.584 0.007 0.000 1.186 234 A CA 2.015 54.044 52.037 -0.014 0.000 0.624 234 A CB -0.484 18.491 19.000 -0.042 0.000 0.822 234 A HN 0.457 nan 8.150 nan 0.000 0.444 235 E N -1.051 119.129 120.200 -0.033 0.000 2.028 235 E HA -0.175 4.176 4.350 0.002 0.000 0.191 235 E C 2.099 178.727 176.600 0.047 0.000 0.988 235 E CA 1.214 57.599 56.400 -0.025 0.000 0.799 235 E CB -0.198 29.469 29.700 -0.054 0.000 0.755 235 E HN 0.637 nan 8.360 nan 0.000 0.447 236 M N 0.296 119.920 119.600 0.040 0.000 2.108 236 M HA -0.236 4.245 4.480 0.002 0.000 0.261 236 M C 1.706 178.160 176.300 0.256 0.000 1.066 236 M CA 1.721 57.088 55.300 0.112 0.000 1.107 236 M CB 0.131 32.745 32.600 0.023 0.000 1.356 236 M HN 0.071 nan 8.290 nan 0.000 0.406 237 Q N -1.546 118.385 119.800 0.219 0.000 2.392 237 Q HA -0.091 4.251 4.340 0.002 0.000 0.203 237 Q C 1.449 177.552 176.000 0.172 0.000 0.917 237 Q CA 0.168 56.150 55.803 0.297 0.000 0.939 237 Q CB -0.046 28.829 28.738 0.229 0.000 1.063 237 Q HN 0.535 nan 8.270 nan 0.000 0.516 238 Y N 1.937 122.246 120.300 0.015 0.000 2.002 238 Y HA -0.356 4.198 4.550 0.006 0.000 0.268 238 Y C 1.957 177.826 175.900 -0.053 0.000 1.177 238 Y CA 1.813 59.902 58.100 -0.019 0.000 1.111 238 Y CB -0.470 37.972 38.460 -0.030 0.000 0.952 238 Y HN 0.183 nan 8.280 nan 0.000 0.491 239 L N 0.536 121.634 121.223 -0.208 0.000 2.046 239 L HA -0.213 4.128 4.340 0.002 0.000 0.208 239 L C 2.253 178.930 176.870 -0.322 0.000 1.077 239 L CA 1.902 56.514 54.840 -0.380 0.000 0.747 239 L CB -1.011 40.788 42.059 -0.435 0.000 0.896 239 L HN 0.335 nan 8.230 nan 0.000 0.432 240 Q N -0.643 118.969 119.800 -0.313 0.000 2.224 240 Q HA -0.127 4.214 4.340 0.002 0.000 0.203 240 Q C 2.185 178.155 176.000 -0.049 0.000 0.970 240 Q CA 0.961 56.650 55.803 -0.190 0.000 0.865 240 Q CB -0.068 28.518 28.738 -0.254 0.000 0.922 240 Q HN 0.508 nan 8.270 nan 0.000 0.445 241 R N -0.309 120.157 120.500 -0.057 0.000 2.127 241 R HA 0.024 4.365 4.340 0.002 0.000 0.217 241 R C 2.315 178.574 176.300 -0.069 0.000 1.074 241 R CA 0.477 56.563 56.100 -0.022 0.000 0.991 241 R CB -0.749 29.563 30.300 0.020 0.000 0.895 241 R HN 0.101 nan 8.270 nan 0.000 0.450 242 V N 1.356 121.159 119.914 -0.184 0.000 2.307 242 V HA -0.105 4.016 4.120 0.002 0.000 0.245 242 V C 1.437 177.490 176.094 -0.067 0.000 1.045 242 V CA 1.323 63.510 62.300 -0.189 0.000 1.024 242 V CB -0.197 31.392 31.823 -0.390 0.000 0.651 242 V HN 0.145 nan 8.190 nan 0.000 0.449 243 L N 2.241 123.460 121.223 -0.006 0.000 2.495 243 L HA 0.370 4.712 4.340 0.002 0.000 0.248 243 L C -2.417 174.529 176.870 0.127 0.000 1.229 243 L CA -1.540 53.350 54.840 0.083 0.000 0.942 243 L CB 1.155 43.326 42.059 0.187 0.000 1.242 243 L HN 0.174 nan 8.230 nan 0.000 0.484 244 P HA 0.054 nan 4.420 nan 0.000 0.272 244 P C 0.941 178.286 177.300 0.075 0.000 1.254 244 P CA 0.273 63.419 63.100 0.077 0.000 0.795 244 P CB 0.663 32.393 31.700 0.049 0.000 1.022 245 G N -0.739 108.107 108.800 0.077 0.000 2.402 245 G HA2 -0.226 3.735 3.960 0.002 0.000 0.300 245 G HA3 -0.226 3.735 3.960 0.002 0.000 0.300 245 G C 0.194 175.103 174.900 0.014 0.000 0.987 245 G CA 0.289 45.419 45.100 0.051 0.000 0.881 245 G HN 0.542 nan 8.290 nan 0.000 0.512 246 Q N -1.054 118.764 119.800 0.029 0.000 2.240 246 Q HA 0.546 4.888 4.340 0.002 0.000 0.260 246 Q C 0.125 175.973 176.000 -0.253 0.000 1.018 246 Q CA -0.569 55.124 55.803 -0.184 0.000 0.898 246 Q CB 1.099 29.623 28.738 -0.356 0.000 1.301 246 Q HN 0.382 nan 8.270 nan 0.000 0.469 247 Q N 0.407 119.929 119.800 -0.463 0.000 2.309 247 Q HA 0.466 4.808 4.340 0.002 0.000 0.264 247 Q C -0.886 174.793 176.000 -0.535 0.000 1.008 247 Q CA -0.079 55.542 55.803 -0.303 0.000 0.853 247 Q CB 1.526 30.164 28.738 -0.165 0.000 1.314 247 Q HN 0.502 nan 8.270 nan 0.000 0.448 248 W N 0.000 121.277 121.300 -0.039 0.000 2.388 248 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 248 W CA 0.000 57.320 57.345 -0.042 0.000 1.226 248 W CB 0.000 29.419 29.460 -0.068 0.000 1.126 248 W HN 0.000 nan 8.180 nan 0.000 0.535