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 3kb4_1_C DATA FIRST_RESID 2 DATA SEQUENCE IETITQSQET AILESFLELV KSPYGNFASI GKLSHVLNDP DTLQKVVAVL DATA SEQUENCE SLTPQGKQAF EDRPXLGKID LEQLHQLPNY TLGYXYADHX IRNQLTPXXX DATA SEQUENCE XXNVNHPFXF LAAHLGETHD IWHVVTGCDT DKPGEVKLEA FYTAQLIPDR DATA SEQUENCE LFLALLAKNL LKTAXYEVEL CEQILDGLTQ GWXXGKRAKP LFGIEWNKLW DATA SEQUENCE ETPLEELQTS LNIVP 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.111 176.117 -0.010 0.000 1.063 2 I CA 0.000 61.295 61.300 -0.008 0.000 1.566 2 I CB 0.000 37.997 38.000 -0.005 0.000 1.214 3 E N 3.036 123.229 120.200 -0.012 0.000 2.404 3 E HA 0.197 4.547 4.350 -0.000 0.000 0.261 3 E C 0.148 176.736 176.600 -0.019 0.000 1.074 3 E CA 0.472 56.863 56.400 -0.016 0.000 0.917 3 E CB 0.493 30.181 29.700 -0.020 0.000 0.965 3 E HN 0.352 nan 8.360 nan 0.000 0.433 4 T N -1.550 112.992 114.554 -0.020 0.000 2.943 4 T HA 0.608 4.958 4.350 -0.000 0.000 0.284 4 T C 0.243 174.925 174.700 -0.029 0.000 1.015 4 T CA -0.945 61.141 62.100 -0.023 0.000 1.042 4 T CB 0.888 69.744 68.868 -0.020 0.000 1.055 4 T HN 0.484 nan 8.240 nan 0.000 0.500 5 I N 3.070 123.622 120.570 -0.031 0.000 2.466 5 I HA 0.337 4.507 4.170 -0.000 0.000 0.279 5 I C 0.467 176.564 176.117 -0.033 0.000 1.033 5 I CA -0.563 60.715 61.300 -0.037 0.000 1.123 5 I CB 1.099 39.073 38.000 -0.043 0.000 1.237 5 I HN 1.076 nan 8.210 nan 0.000 0.460 6 T N 1.992 116.527 114.554 -0.031 0.000 2.795 6 T HA 0.013 4.362 4.350 -0.000 0.000 0.314 6 T C 0.908 175.592 174.700 -0.026 0.000 1.069 6 T CA 0.062 62.147 62.100 -0.026 0.000 1.071 6 T CB 1.204 70.058 68.868 -0.023 0.000 0.988 6 T HN 0.726 nan 8.240 nan 0.000 0.543 7 Q N 1.072 120.860 119.800 -0.021 0.000 2.124 7 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 7 Q C 2.401 178.390 176.000 -0.019 0.000 0.977 7 Q CA 2.449 58.240 55.803 -0.020 0.000 0.850 7 Q CB -0.823 27.905 28.738 -0.016 0.000 0.901 7 Q HN 0.918 nan 8.270 nan 0.000 0.429 8 S N -0.734 114.956 115.700 -0.017 0.000 2.383 8 S HA -0.176 4.294 4.470 -0.000 0.000 0.227 8 S C 1.904 176.493 174.600 -0.019 0.000 1.026 8 S CA 1.037 59.229 58.200 -0.014 0.000 0.981 8 S CB -0.386 62.807 63.200 -0.011 0.000 0.818 8 S HN 0.520 nan 8.310 nan 0.000 0.472 9 Q N 0.994 120.778 119.800 -0.027 0.000 2.079 9 Q HA -0.105 4.235 4.340 -0.000 0.000 0.200 9 Q C 2.339 178.318 176.000 -0.035 0.000 0.974 9 Q CA 1.505 57.286 55.803 -0.036 0.000 0.840 9 Q CB -0.235 28.476 28.738 -0.046 0.000 0.898 9 Q HN 0.811 nan 8.270 nan 0.000 0.430 10 E N 0.203 120.383 120.200 -0.035 0.000 2.058 10 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 10 E C 1.651 178.233 176.600 -0.030 0.000 0.997 10 E CA 1.667 58.044 56.400 -0.039 0.000 0.801 10 E CB 0.118 29.794 29.700 -0.039 0.000 0.746 10 E HN 0.241 nan 8.360 nan 0.000 0.450 11 T N 0.605 115.147 114.554 -0.020 0.000 2.708 11 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 11 T C 1.869 176.568 174.700 -0.001 0.000 1.037 11 T CA 1.405 63.499 62.100 -0.010 0.000 1.146 11 T CB -0.329 68.535 68.868 -0.007 0.000 0.865 11 T HN 0.364 nan 8.240 nan 0.000 0.435 12 A N 0.941 123.759 122.820 -0.003 0.000 1.933 12 A HA 0.010 4.329 4.320 -0.000 0.000 0.218 12 A C 2.286 179.877 177.584 0.011 0.000 1.175 12 A CA 1.117 53.158 52.037 0.007 0.000 0.628 12 A CB -0.729 18.273 19.000 0.004 0.000 0.814 12 A HN 0.521 nan 8.150 nan 0.000 0.444 13 I N -0.922 119.646 120.570 -0.003 0.000 2.202 13 I HA -0.215 3.955 4.170 -0.000 0.000 0.242 13 I C 2.242 178.380 176.117 0.035 0.000 1.091 13 I CA 0.807 62.109 61.300 0.002 0.000 1.368 13 I CB -0.291 37.689 38.000 -0.033 0.000 1.058 13 I HN 0.211 nan 8.210 nan 0.000 0.410 14 L N 0.699 121.929 121.223 0.013 0.000 2.083 14 L HA -0.219 4.120 4.340 -0.000 0.000 0.209 14 L C 2.498 179.425 176.870 0.096 0.000 1.083 14 L CA 1.770 56.633 54.840 0.039 0.000 0.752 14 L CB -1.002 41.054 42.059 -0.004 0.000 0.899 14 L HN 0.248 nan 8.230 nan 0.000 0.433 15 E N -0.692 119.543 120.200 0.058 0.000 2.051 15 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 15 E C 2.243 178.877 176.600 0.058 0.000 0.991 15 E CA 1.841 58.271 56.400 0.051 0.000 0.799 15 E CB -0.214 29.504 29.700 0.029 0.000 0.748 15 E HN 0.358 nan 8.360 nan 0.000 0.449 16 S N -0.405 115.331 115.700 0.061 0.000 2.368 16 S HA -0.077 4.393 4.470 -0.000 0.000 0.224 16 S C 1.610 176.244 174.600 0.057 0.000 1.029 16 S CA 0.960 59.187 58.200 0.044 0.000 0.988 16 S CB -0.560 62.662 63.200 0.038 0.000 0.838 16 S HN 0.438 nan 8.310 nan 0.000 0.462 17 F N 2.097 122.022 119.950 -0.042 0.000 2.126 17 F HA -0.117 4.409 4.527 -0.000 0.000 0.299 17 F C 1.748 177.526 175.800 -0.036 0.000 1.096 17 F CA 1.022 58.994 58.000 -0.047 0.000 1.255 17 F CB -0.301 38.672 39.000 -0.045 0.000 0.997 17 F HN 0.079 nan 8.300 nan 0.000 0.479 18 L N 0.727 122.024 121.223 0.122 0.000 2.046 18 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 18 L C 2.321 179.151 176.870 -0.065 0.000 1.077 18 L CA 1.746 56.604 54.840 0.031 0.000 0.747 18 L CB -1.244 40.864 42.059 0.081 0.000 0.896 18 L HN 0.240 nan 8.230 nan 0.000 0.432 19 E N -0.865 119.302 120.200 -0.055 0.000 2.110 19 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 19 E C 2.324 178.849 176.600 -0.126 0.000 0.988 19 E CA 0.833 57.191 56.400 -0.070 0.000 0.804 19 E CB -0.170 29.501 29.700 -0.048 0.000 0.745 19 E HN 0.424 nan 8.360 nan 0.000 0.458 20 L N 0.570 121.678 121.223 -0.192 0.000 2.141 20 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 20 L C 2.320 179.017 176.870 -0.289 0.000 1.094 20 L CA 0.498 55.186 54.840 -0.254 0.000 0.763 20 L CB -0.082 41.790 42.059 -0.313 0.000 0.908 20 L HN 0.055 nan 8.230 nan 0.000 0.437 21 V N -0.408 119.308 119.914 -0.330 0.000 2.548 21 V HA -0.221 3.899 4.120 -0.000 0.000 0.249 21 V C 2.110 178.185 176.094 -0.032 0.000 1.055 21 V CA 1.531 63.694 62.300 -0.227 0.000 1.065 21 V CB -0.386 31.287 31.823 -0.250 0.000 0.681 21 V HN 0.400 nan 8.190 nan 0.000 0.462 22 K N -0.148 120.220 120.400 -0.054 0.000 2.400 22 K HA 0.118 4.438 4.320 -0.000 0.000 0.194 22 K C 1.011 177.552 176.600 -0.098 0.000 1.033 22 K CA 0.133 56.395 56.287 -0.040 0.000 1.021 22 K CB 0.340 32.824 32.500 -0.026 0.000 0.808 22 K HN 0.378 nan 8.250 nan 0.000 0.505 23 S N 1.449 117.085 115.700 -0.106 0.000 2.608 23 S HA 0.365 4.835 4.470 -0.000 0.000 0.291 23 S C -2.537 172.003 174.600 -0.100 0.000 1.146 23 S CA -1.962 56.174 58.200 -0.106 0.000 1.043 23 S CB 0.918 64.053 63.200 -0.109 0.000 1.037 23 S HN -0.103 nan 8.310 nan 0.000 0.520 24 P HA 0.204 nan 4.420 nan 0.000 0.276 24 P C -0.650 176.666 177.300 0.027 0.000 1.261 24 P CA -0.405 62.701 63.100 0.010 0.000 0.800 24 P CB 0.240 31.939 31.700 -0.002 0.000 1.066 25 Y N -0.407 119.831 120.300 -0.104 0.000 2.469 25 Y HA 0.243 4.792 4.550 -0.000 0.000 0.353 25 Y C 2.183 177.959 175.900 -0.207 0.000 1.269 25 Y CA 1.947 59.970 58.100 -0.128 0.000 1.504 25 Y CB -0.736 37.683 38.460 -0.069 0.000 1.369 25 Y HN 0.796 nan 8.280 nan 0.000 0.654 26 G N 1.172 109.862 108.800 -0.184 0.000 2.153 26 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.252 26 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.252 26 G C 0.286 174.730 174.900 -0.761 0.000 0.994 26 G CA 0.296 45.038 45.100 -0.598 0.000 0.698 26 G HN 0.820 nan 8.290 nan 0.000 0.521 27 N N 0.145 118.559 118.700 -0.478 0.000 3.178 27 N HA 0.362 5.102 4.740 -0.000 0.000 0.300 27 N C 1.501 176.848 175.510 -0.273 0.000 1.242 27 N CA -0.600 52.275 53.050 -0.291 0.000 1.192 27 N CB -0.270 38.105 38.487 -0.187 0.000 1.463 27 N HN 0.218 nan 8.380 nan 0.000 0.539 28 F N 0.843 120.760 119.950 -0.056 0.000 2.287 28 F HA -0.222 4.305 4.527 -0.000 0.000 0.301 28 F C 2.288 178.045 175.800 -0.072 0.000 1.069 28 F CA 0.893 58.846 58.000 -0.078 0.000 1.372 28 F CB -0.466 38.493 39.000 -0.069 0.000 1.056 28 F HN 0.442 nan 8.300 nan 0.000 0.523 29 A N -0.799 122.074 122.820 0.089 0.000 1.826 29 A HA -0.160 4.160 4.320 -0.000 0.000 0.214 29 A C 2.389 179.967 177.584 -0.010 0.000 1.212 29 A CA 1.677 53.736 52.037 0.036 0.000 0.605 29 A CB -1.372 17.642 19.000 0.022 0.000 0.861 29 A HN 0.249 nan 8.150 nan 0.000 0.447 30 S N -0.552 115.124 115.700 -0.041 0.000 2.419 30 S HA -0.102 4.368 4.470 -0.000 0.000 0.235 30 S C 1.810 176.368 174.600 -0.070 0.000 1.019 30 S CA 1.306 59.472 58.200 -0.057 0.000 0.982 30 S CB -0.655 62.498 63.200 -0.078 0.000 0.789 30 S HN 0.425 nan 8.310 nan 0.000 0.490 31 I N 0.958 121.475 120.570 -0.089 0.000 2.361 31 I HA -0.095 4.074 4.170 -0.000 0.000 0.251 31 I C 2.536 178.604 176.117 -0.082 0.000 1.133 31 I CA 1.061 62.295 61.300 -0.111 0.000 1.413 31 I CB -0.613 37.305 38.000 -0.137 0.000 1.073 31 I HN 0.417 nan 8.210 nan 0.000 0.424 32 G N 0.508 109.284 108.800 -0.040 0.000 2.403 32 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.216 32 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.216 32 G C 1.708 176.606 174.900 -0.004 0.000 1.154 32 G CA 0.378 45.464 45.100 -0.024 0.000 0.784 32 G HN 0.280 nan 8.290 nan 0.000 0.538 33 K N -0.189 120.207 120.400 -0.007 0.000 2.057 33 K HA -0.025 4.295 4.320 -0.000 0.000 0.207 33 K C 2.394 179.018 176.600 0.040 0.000 1.049 33 K CA 1.065 57.366 56.287 0.022 0.000 0.931 33 K CB -0.226 32.276 32.500 0.003 0.000 0.714 33 K HN 0.253 nan 8.250 nan 0.000 0.440 34 L N 0.976 122.196 121.223 -0.006 0.000 2.046 34 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 34 L C 2.327 179.178 176.870 -0.033 0.000 1.077 34 L CA 1.968 56.799 54.840 -0.014 0.000 0.747 34 L CB -0.938 41.099 42.059 -0.037 0.000 0.896 34 L HN 0.153 nan 8.230 nan 0.000 0.432 35 S N -1.497 114.169 115.700 -0.056 0.000 2.370 35 S HA -0.318 4.152 4.470 -0.000 0.000 0.226 35 S C 2.195 176.779 174.600 -0.027 0.000 1.033 35 S CA 1.539 59.689 58.200 -0.082 0.000 1.011 35 S CB -0.553 62.582 63.200 -0.107 0.000 0.852 35 S HN 0.807 nan 8.310 nan 0.000 0.457 36 H N 0.508 119.539 119.070 -0.065 0.000 2.352 36 H HA -0.022 4.533 4.556 -0.000 0.000 0.299 36 H C 1.779 177.081 175.328 -0.043 0.000 1.097 36 H CA 2.230 58.252 56.048 -0.044 0.000 1.311 36 H CB -0.384 29.363 29.762 -0.025 0.000 1.377 36 H HN 0.291 nan 8.280 nan 0.000 0.504 37 V N 0.105 119.966 119.914 -0.088 0.000 2.535 37 V HA -0.092 4.028 4.120 -0.000 0.000 0.246 37 V C 2.665 178.686 176.094 -0.122 0.000 1.045 37 V CA 1.206 63.423 62.300 -0.139 0.000 1.058 37 V CB -0.379 31.421 31.823 -0.038 0.000 0.689 37 V HN 0.375 nan 8.190 nan 0.000 0.461 38 L N -0.002 121.166 121.223 -0.093 0.000 2.034 38 L HA 0.010 4.350 4.340 -0.000 0.000 0.203 38 L C 1.003 177.807 176.870 -0.110 0.000 1.074 38 L CA 1.383 56.169 54.840 -0.090 0.000 0.748 38 L CB -0.180 41.831 42.059 -0.079 0.000 0.905 38 L HN 0.376 nan 8.230 nan 0.000 0.439 39 N N 1.291 119.916 118.700 -0.125 0.000 2.895 39 N HA 0.003 4.743 4.740 -0.000 0.000 0.277 39 N C -0.911 174.493 175.510 -0.176 0.000 1.185 39 N CA -0.499 52.466 53.050 -0.142 0.000 1.106 39 N CB 0.137 38.538 38.487 -0.144 0.000 1.422 39 N HN 0.333 nan 8.380 nan 0.000 0.521 40 D N 0.289 120.589 120.400 -0.167 0.000 2.371 40 D HA 0.078 4.718 4.640 -0.000 0.000 0.242 40 D C -1.715 174.472 176.300 -0.188 0.000 1.218 40 D CA -1.899 51.996 54.000 -0.175 0.000 0.945 40 D CB 0.168 40.888 40.800 -0.135 0.000 1.137 40 D HN 0.034 nan 8.370 nan 0.000 0.464 41 P HA -0.185 nan 4.420 nan 0.000 0.216 41 P C 0.745 177.980 177.300 -0.108 0.000 1.154 41 P CA 1.450 64.486 63.100 -0.106 0.000 0.865 41 P CB 0.102 31.868 31.700 0.110 0.000 0.789 42 D N -1.532 118.834 120.400 -0.057 0.000 2.123 42 D HA -0.120 4.519 4.640 -0.000 0.000 0.196 42 D C 1.886 178.141 176.300 -0.075 0.000 0.992 42 D CA 1.467 55.446 54.000 -0.035 0.000 0.833 42 D CB -0.867 39.916 40.800 -0.029 0.000 0.954 42 D HN 0.165 nan 8.370 nan 0.000 0.455 43 T N 1.084 115.568 114.554 -0.117 0.000 2.737 43 T HA -0.097 4.253 4.350 -0.000 0.000 0.265 43 T C 1.921 176.510 174.700 -0.185 0.000 1.038 43 T CA 0.335 62.363 62.100 -0.120 0.000 1.144 43 T CB -0.173 68.628 68.868 -0.113 0.000 0.866 43 T HN -0.013 nan 8.240 nan 0.000 0.434 44 L N 1.326 122.330 121.223 -0.365 0.000 2.042 44 L HA -0.083 4.257 4.340 -0.000 0.000 0.210 44 L C 2.601 179.206 176.870 -0.441 0.000 1.076 44 L CA 1.634 56.095 54.840 -0.632 0.000 0.749 44 L CB -1.145 40.051 42.059 -1.438 0.000 0.893 44 L HN 0.204 nan 8.230 nan 0.000 0.432 45 Q N -0.055 119.619 119.800 -0.211 0.000 2.084 45 Q HA -0.193 4.147 4.340 -0.000 0.000 0.202 45 Q C 2.178 178.211 176.000 0.054 0.000 0.978 45 Q CA 1.741 57.647 55.803 0.172 0.000 0.844 45 Q CB -0.066 28.811 28.738 0.232 0.000 0.898 45 Q HN 0.394 nan 8.270 nan 0.000 0.426 46 K N -0.959 119.439 120.400 -0.003 0.000 2.148 46 K HA -0.052 4.267 4.320 -0.000 0.000 0.204 46 K C 1.978 178.578 176.600 -0.000 0.000 1.050 46 K CA 1.214 57.502 56.287 0.001 0.000 0.942 46 K CB 0.014 32.511 32.500 -0.006 0.000 0.724 46 K HN 0.071 nan 8.250 nan 0.000 0.446 47 V N 0.902 120.803 119.914 -0.021 0.000 2.358 47 V HA -0.198 3.922 4.120 -0.000 0.000 0.246 47 V C 2.234 178.334 176.094 0.011 0.000 1.047 47 V CA 1.338 63.634 62.300 -0.007 0.000 1.035 47 V CB -0.196 31.612 31.823 -0.025 0.000 0.658 47 V HN 0.063 nan 8.190 nan 0.000 0.452 48 V N 0.350 120.266 119.914 0.004 0.000 2.295 48 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 48 V C 2.715 178.765 176.094 -0.074 0.000 1.049 48 V CA 2.076 64.322 62.300 -0.090 0.000 1.024 48 V CB -1.090 30.624 31.823 -0.180 0.000 0.648 48 V HN 0.558 nan 8.190 nan 0.000 0.447 49 A N -0.257 122.548 122.820 -0.025 0.000 1.877 49 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 49 A C 2.382 179.989 177.584 0.039 0.000 1.186 49 A CA 2.172 54.210 52.037 0.001 0.000 0.620 49 A CB -0.743 18.263 19.000 0.010 0.000 0.822 49 A HN 0.339 nan 8.150 nan 0.000 0.443 50 V N 0.102 120.041 119.914 0.042 0.000 2.407 50 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 50 V C 2.482 178.629 176.094 0.088 0.000 1.055 50 V CA 1.841 64.174 62.300 0.055 0.000 1.049 50 V CB -0.697 31.151 31.823 0.043 0.000 0.662 50 V HN 0.559 nan 8.190 nan 0.000 0.455 51 L N -0.364 120.928 121.223 0.116 0.000 2.291 51 L HA -0.060 4.280 4.340 -0.000 0.000 0.214 51 L C 2.163 179.216 176.870 0.305 0.000 1.120 51 L CA 1.026 55.983 54.840 0.195 0.000 0.799 51 L CB -0.372 41.764 42.059 0.128 0.000 0.925 51 L HN 0.272 nan 8.230 nan 0.000 0.446 52 S N -0.262 115.596 115.700 0.263 0.000 2.593 52 S HA 0.130 4.600 4.470 -0.000 0.000 0.217 52 S C 1.715 176.405 174.600 0.149 0.000 0.966 52 S CA 0.135 58.484 58.200 0.248 0.000 0.914 52 S CB 0.049 63.351 63.200 0.169 0.000 0.776 52 S HN 0.313 nan 8.310 nan 0.000 0.523 53 L N 1.620 122.916 121.223 0.120 0.000 2.395 53 L HA 0.025 4.364 4.340 -0.000 0.000 0.218 53 L C 1.447 178.363 176.870 0.076 0.000 1.130 53 L CA 0.546 55.434 54.840 0.080 0.000 0.826 53 L CB -0.471 41.626 42.059 0.063 0.000 0.941 53 L HN 0.355 nan 8.230 nan 0.000 0.451 54 T N -4.939 109.675 114.554 0.099 0.000 2.952 54 T HA 0.326 4.676 4.350 -0.000 0.000 0.286 54 T C -1.706 173.041 174.700 0.078 0.000 1.024 54 T CA -1.989 60.158 62.100 0.077 0.000 1.029 54 T CB 1.844 70.758 68.868 0.078 0.000 1.094 54 T HN -0.238 nan 8.240 nan 0.000 0.515 55 P HA -0.252 nan 4.420 nan 0.000 0.213 55 P C 1.476 178.794 177.300 0.031 0.000 1.170 55 P CA 1.743 64.862 63.100 0.032 0.000 0.902 55 P CB -0.032 31.673 31.700 0.008 0.000 0.789 56 Q N -0.369 119.438 119.800 0.012 0.000 2.364 56 Q HA -0.024 4.316 4.340 -0.000 0.000 0.209 56 Q C 2.204 178.221 176.000 0.027 0.000 0.977 56 Q CA 1.622 57.414 55.803 -0.019 0.000 0.885 56 Q CB -1.317 27.384 28.738 -0.063 0.000 0.941 56 Q HN 0.185 nan 8.270 nan 0.000 0.464 57 G N 2.854 111.731 108.800 0.128 0.000 2.464 57 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.214 57 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.214 57 G C 1.413 176.513 174.900 0.334 0.000 1.218 57 G CA 1.027 46.297 45.100 0.283 0.000 0.794 57 G HN 0.550 nan 8.290 nan 0.000 0.542 58 K N 0.231 120.790 120.400 0.264 0.000 2.057 58 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 58 K C 2.365 179.071 176.600 0.177 0.000 1.049 58 K CA 1.685 58.130 56.287 0.264 0.000 0.931 58 K CB -0.481 32.109 32.500 0.150 0.000 0.714 58 K HN 0.439 nan 8.250 nan 0.000 0.440 59 Q N 0.875 120.721 119.800 0.076 0.000 2.096 59 Q HA -0.182 4.158 4.340 -0.000 0.000 0.204 59 Q C 2.163 178.121 176.000 -0.070 0.000 0.982 59 Q CA 1.745 57.545 55.803 -0.004 0.000 0.850 59 Q CB -0.276 28.442 28.738 -0.034 0.000 0.901 59 Q HN 0.518 nan 8.270 nan 0.000 0.422 60 A N -0.263 122.495 122.820 -0.103 0.000 1.972 60 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 60 A C 1.623 178.957 177.584 -0.417 0.000 1.169 60 A CA 1.108 52.976 52.037 -0.281 0.000 0.635 60 A CB -0.669 18.076 19.000 -0.424 0.000 0.810 60 A HN 0.484 nan 8.150 nan 0.000 0.446 61 F N 0.547 120.464 119.950 -0.056 0.000 2.293 61 F HA -0.028 4.499 4.527 -0.000 0.000 0.297 61 F C 2.514 178.180 175.800 -0.223 0.000 1.089 61 F CA 1.355 59.293 58.000 -0.103 0.000 1.377 61 F CB -0.147 38.933 39.000 0.133 0.000 1.051 61 F HN 0.533 nan 8.300 nan 0.000 0.511 62 E N -0.570 119.637 120.200 0.010 0.000 2.086 62 E HA -0.120 4.230 4.350 -0.000 0.000 0.190 62 E C 1.015 177.537 176.600 -0.131 0.000 0.975 62 E CA 1.384 57.759 56.400 -0.042 0.000 0.813 62 E CB -0.405 29.291 29.700 -0.008 0.000 0.768 62 E HN 0.209 nan 8.360 nan 0.000 0.457 63 D N 0.893 121.187 120.400 -0.177 0.000 2.249 63 D HA 0.013 4.652 4.640 -0.000 0.000 0.205 63 D C -0.008 176.119 176.300 -0.288 0.000 0.962 63 D CA 0.410 54.298 54.000 -0.187 0.000 0.860 63 D CB -0.067 40.642 40.800 -0.152 0.000 0.955 63 D HN 0.045 nan 8.370 nan 0.000 0.505 64 R N 0.471 120.633 120.500 -0.564 0.000 3.205 64 R HA -0.131 4.209 4.340 -0.000 0.000 0.249 64 R C -2.224 173.870 176.300 -0.342 0.000 0.937 64 R CA 0.244 55.775 56.100 -0.948 0.000 0.641 64 R CB -1.878 28.054 30.300 -0.613 0.000 1.114 64 R HN 0.317 nan 8.270 nan 0.000 0.451 68 G N 1.624 110.519 108.800 0.158 0.000 2.685 68 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.387 68 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.387 68 G C -0.837 174.143 174.900 0.134 0.000 1.324 68 G CA -0.062 45.118 45.100 0.133 0.000 0.878 68 G HN 0.168 nan 8.290 nan 0.000 0.527 69 K N -0.571 119.892 120.400 0.106 0.000 2.451 69 K HA 0.535 4.855 4.320 -0.000 0.000 0.280 69 K C -0.156 176.507 176.600 0.104 0.000 1.020 69 K CA -0.163 56.177 56.287 0.089 0.000 1.008 69 K CB 0.550 33.088 32.500 0.063 0.000 0.917 69 K HN 0.893 nan 8.250 nan 0.000 0.478 70 I N 3.070 123.694 120.570 0.091 0.000 2.474 70 I HA 0.271 4.441 4.170 -0.000 0.000 0.294 70 I C -1.283 174.837 176.117 0.005 0.000 1.005 70 I CA -0.544 60.801 61.300 0.075 0.000 1.113 70 I CB 1.810 39.892 38.000 0.137 0.000 1.289 70 I HN 0.656 nan 8.210 nan 0.000 0.436 71 D N 6.874 127.246 120.400 -0.046 0.000 2.472 71 D HA 0.273 4.913 4.640 -0.000 0.000 0.234 71 D C 0.953 177.182 176.300 -0.118 0.000 1.088 71 D CA -0.192 53.769 54.000 -0.066 0.000 0.882 71 D CB 0.702 41.474 40.800 -0.047 0.000 1.037 71 D HN 0.524 nan 8.370 nan 0.000 0.520 72 L N 2.709 123.854 121.223 -0.130 0.000 1.989 72 L HA -0.226 4.113 4.340 -0.000 0.000 0.211 72 L C 2.286 179.068 176.870 -0.147 0.000 1.071 72 L CA 1.692 56.420 54.840 -0.186 0.000 0.749 72 L CB -0.478 41.444 42.059 -0.229 0.000 0.890 72 L HN 0.459 nan 8.230 nan 0.000 0.431 73 E N 0.360 120.496 120.200 -0.108 0.000 2.171 73 E HA -0.332 4.018 4.350 -0.000 0.000 0.197 73 E C 2.045 178.638 176.600 -0.012 0.000 0.997 73 E CA 1.777 58.147 56.400 -0.050 0.000 0.810 73 E CB -0.469 29.206 29.700 -0.043 0.000 0.738 73 E HN 0.548 nan 8.360 nan 0.000 0.467 74 Q N 0.039 119.814 119.800 -0.042 0.000 2.245 74 Q HA 0.008 4.348 4.340 -0.000 0.000 0.201 74 Q C 2.064 178.035 176.000 -0.048 0.000 0.955 74 Q CA 0.875 56.657 55.803 -0.035 0.000 0.870 74 Q CB 0.047 28.760 28.738 -0.043 0.000 0.945 74 Q HN 0.456 nan 8.270 nan 0.000 0.461 75 L N -0.693 120.470 121.223 -0.099 0.000 2.240 75 L HA -0.076 4.263 4.340 -0.000 0.000 0.211 75 L C 2.261 179.135 176.870 0.006 0.000 1.106 75 L CA 0.633 55.395 54.840 -0.131 0.000 0.793 75 L CB -0.339 41.534 42.059 -0.310 0.000 0.927 75 L HN 0.380 nan 8.230 nan 0.000 0.446 76 H N -0.146 118.857 119.070 -0.111 0.000 2.559 76 H HA -0.063 4.493 4.556 -0.000 0.000 0.273 76 H C 1.496 176.879 175.328 0.092 0.000 1.000 76 H CA 0.312 56.315 56.048 -0.074 0.000 1.195 76 H CB 0.647 30.320 29.762 -0.149 0.000 1.368 76 H HN 0.343 nan 8.280 nan 0.000 0.592 77 Q N 0.202 120.041 119.800 0.065 0.000 2.398 77 Q HA 0.040 4.380 4.340 -0.000 0.000 0.204 77 Q C 0.450 176.447 176.000 -0.006 0.000 0.932 77 Q CA 0.067 55.877 55.803 0.012 0.000 0.916 77 Q CB 0.125 28.866 28.738 0.007 0.000 1.024 77 Q HN 0.296 nan 8.270 nan 0.000 0.504 78 L N 1.368 122.605 121.223 0.022 0.000 2.472 78 L HA 0.157 4.497 4.340 -0.000 0.000 0.260 78 L C -1.971 174.809 176.870 -0.151 0.000 1.209 78 L CA -1.486 53.337 54.840 -0.030 0.000 0.817 78 L CB -0.773 41.296 42.059 0.018 0.000 1.106 78 L HN -0.093 nan 8.230 nan 0.000 0.479 79 P HA 0.040 nan 4.420 nan 0.000 0.266 79 P C 0.125 176.949 177.300 -0.792 0.000 1.195 79 P CA 0.057 62.783 63.100 -0.623 0.000 0.768 79 P CB 0.332 31.417 31.700 -1.024 0.000 0.838 80 N N 1.826 120.008 118.700 -0.864 0.000 2.334 80 N HA -0.209 4.531 4.740 -0.000 0.000 0.187 80 N C 1.281 176.523 175.510 -0.447 0.000 1.016 80 N CA 1.523 53.935 53.050 -1.064 0.000 0.879 80 N CB -0.476 37.587 38.487 -0.707 0.000 0.965 80 N HN 0.658 nan 8.380 nan 0.000 0.438 81 Y N 0.475 120.693 120.300 -0.138 0.000 2.466 81 Y HA 0.272 4.822 4.550 -0.000 0.000 0.272 81 Y C 1.083 177.017 175.900 0.057 0.000 1.169 81 Y CA -0.616 57.473 58.100 -0.018 0.000 1.285 81 Y CB -0.700 37.746 38.460 -0.022 0.000 1.078 81 Y HN -0.168 nan 8.280 nan 0.000 0.523 82 T N -1.998 112.498 114.554 -0.096 0.000 2.874 82 T HA 0.193 4.543 4.350 -0.000 0.000 0.281 82 T C 1.109 175.938 174.700 0.216 0.000 0.994 82 T CA -0.774 61.382 62.100 0.094 0.000 1.015 82 T CB 1.706 70.590 68.868 0.028 0.000 1.028 82 T HN 0.403 nan 8.240 nan 0.000 0.523 83 L N 1.374 122.755 121.223 0.263 0.000 1.989 83 L HA 0.017 4.357 4.340 -0.000 0.000 0.211 83 L C 2.749 179.887 176.870 0.447 0.000 1.071 83 L CA 2.240 57.275 54.840 0.325 0.000 0.749 83 L CB -1.271 40.984 42.059 0.327 0.000 0.890 83 L HN 1.032 nan 8.230 nan 0.000 0.431 84 G N -0.996 108.115 108.800 0.519 0.000 2.513 84 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.219 84 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.219 84 G C 0.761 175.776 174.900 0.192 0.000 1.160 84 G CA 1.014 46.309 45.100 0.325 0.000 0.767 84 G HN 0.435 nan 8.290 nan 0.000 0.571 88 A N 0.854 123.511 122.820 -0.271 0.000 1.917 88 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 88 A C 1.554 178.853 177.584 -0.474 0.000 1.182 88 A CA 2.606 54.372 52.037 -0.452 0.000 0.633 88 A CB -1.054 17.773 19.000 -0.288 0.000 0.819 88 A HN 0.695 nan 8.150 nan 0.000 0.448 89 D N -1.539 118.618 120.400 -0.406 0.000 2.117 89 D HA -0.112 4.528 4.640 -0.000 0.000 0.197 89 D C 1.193 177.342 176.300 -0.252 0.000 0.987 89 D CA 1.222 54.984 54.000 -0.396 0.000 0.829 89 D CB -0.180 40.397 40.800 -0.372 0.000 0.961 89 D HN 0.683 nan 8.370 nan 0.000 0.460 93 R N 1.930 122.270 120.500 -0.267 0.000 2.096 93 R HA -0.109 4.231 4.340 -0.000 0.000 0.240 93 R C 1.207 177.391 176.300 -0.194 0.000 1.139 93 R CA 2.221 58.204 56.100 -0.195 0.000 0.952 93 R CB -0.112 30.093 30.300 -0.159 0.000 0.854 93 R HN 0.393 nan 8.270 nan 0.000 0.436 94 N N 1.238 119.777 118.700 -0.269 0.000 2.398 94 N HA -0.053 4.687 4.740 -0.000 0.000 0.188 94 N C -0.434 174.966 175.510 -0.184 0.000 1.122 94 N CA 0.353 53.265 53.050 -0.230 0.000 0.866 94 N CB 0.413 38.707 38.487 -0.322 0.000 0.970 94 N HN 0.284 nan 8.380 nan 0.000 0.462 95 Q N 0.017 119.702 119.800 -0.192 0.000 2.435 95 Q HA -0.183 4.157 4.340 -0.000 0.000 0.312 95 Q C -0.768 175.153 176.000 -0.132 0.000 1.333 95 Q CA 0.334 56.046 55.803 -0.152 0.000 0.883 95 Q CB -2.268 26.405 28.738 -0.110 0.000 1.170 95 Q HN 0.386 nan 8.270 nan 0.000 0.443 96 L N -2.808 118.317 121.223 -0.163 0.000 2.366 96 L HA 0.609 4.949 4.340 -0.000 0.000 0.266 96 L C 0.165 176.963 176.870 -0.121 0.000 1.010 96 L CA -0.532 54.238 54.840 -0.116 0.000 0.879 96 L CB 1.834 43.836 42.059 -0.095 0.000 1.228 96 L HN 0.097 nan 8.230 nan 0.000 0.439 97 T N 3.000 117.496 114.554 -0.096 0.000 2.906 97 T HA 0.350 4.700 4.350 -0.000 0.000 0.320 97 T C -1.116 173.550 174.700 -0.056 0.000 1.088 97 T CA -0.490 61.560 62.100 -0.083 0.000 1.120 97 T CB 0.143 68.973 68.868 -0.064 0.000 1.000 97 T HN 0.807 nan 8.240 nan 0.000 0.550 105 V N -1.522 118.473 119.914 0.134 0.000 2.724 105 V HA 0.402 4.521 4.120 -0.000 0.000 0.341 105 V C 0.370 176.521 176.094 0.095 0.000 1.254 105 V CA -0.654 61.773 62.300 0.213 0.000 1.261 105 V CB -0.083 31.978 31.823 0.397 0.000 1.445 105 V HN 0.602 nan 8.190 nan 0.000 0.652 106 N N 0.880 119.557 118.700 -0.038 0.000 2.120 106 N HA -0.061 4.679 4.740 -0.000 0.000 0.188 106 N C 0.506 175.836 175.510 -0.300 0.000 1.024 106 N CA 1.377 54.283 53.050 -0.240 0.000 0.852 106 N CB -0.244 37.978 38.487 -0.441 0.000 1.003 106 N HN 0.688 nan 8.380 nan 0.000 0.424 107 H N 0.134 119.260 119.070 0.094 0.000 2.472 107 H HA 0.214 4.769 4.556 -0.000 0.000 0.335 107 H C -1.257 174.167 175.328 0.159 0.000 1.136 107 H CA -1.687 54.395 56.048 0.056 0.000 1.264 107 H CB 1.262 31.024 29.762 0.001 0.000 1.486 107 H HN -0.103 nan 8.280 nan 0.000 0.517 108 P HA -0.202 nan 4.420 nan 0.000 0.214 108 P C 0.530 178.179 177.300 0.581 0.000 1.169 108 P CA 1.269 64.579 63.100 0.349 0.000 0.908 108 P CB 0.089 31.777 31.700 -0.020 0.000 0.791 112 L N 2.513 123.919 121.223 0.304 0.000 2.013 112 L HA 0.045 4.384 4.340 -0.000 0.000 0.212 112 L C 2.299 179.255 176.870 0.143 0.000 1.073 112 L CA 3.009 58.002 54.840 0.255 0.000 0.753 112 L CB -1.128 41.204 42.059 0.455 0.000 0.890 112 L HN 0.331 nan 8.230 nan 0.000 0.432 113 A N -0.994 121.919 122.820 0.155 0.000 1.968 113 A HA 0.061 4.381 4.320 -0.000 0.000 0.217 113 A C 2.394 180.013 177.584 0.059 0.000 1.169 113 A CA 1.467 53.562 52.037 0.098 0.000 0.638 113 A CB -0.992 18.070 19.000 0.104 0.000 0.812 113 A HN 0.591 nan 8.150 nan 0.000 0.446 114 A N -1.102 121.755 122.820 0.062 0.000 1.873 114 A HA -0.166 4.154 4.320 -0.000 0.000 0.215 114 A C 2.145 179.735 177.584 0.010 0.000 1.186 114 A CA 1.593 53.661 52.037 0.050 0.000 0.616 114 A CB -1.011 18.055 19.000 0.110 0.000 0.823 114 A HN 0.730 nan 8.150 nan 0.000 0.442 115 H N 0.080 119.012 119.070 -0.229 0.000 2.290 115 H HA -0.090 4.466 4.556 -0.000 0.000 0.298 115 H C 1.967 177.271 175.328 -0.041 0.000 1.087 115 H CA 2.042 57.951 56.048 -0.232 0.000 1.291 115 H CB -0.219 29.147 29.762 -0.659 0.000 1.369 115 H HN 0.388 nan 8.280 nan 0.000 0.492 116 L N 0.034 121.259 121.223 0.003 0.000 2.131 116 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 116 L C 2.997 179.806 176.870 -0.102 0.000 1.092 116 L CA 0.991 55.791 54.840 -0.068 0.000 0.759 116 L CB -0.611 41.474 42.059 0.043 0.000 0.903 116 L HN 0.371 nan 8.230 nan 0.000 0.435 117 G N 0.577 109.346 108.800 -0.052 0.000 2.404 117 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.215 117 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.215 117 G C 1.413 176.294 174.900 -0.031 0.000 1.174 117 G CA 0.830 45.901 45.100 -0.048 0.000 0.780 117 G HN 0.622 nan 8.290 nan 0.000 0.537 118 E N 0.263 120.446 120.200 -0.029 0.000 2.216 118 E HA -0.065 4.285 4.350 -0.000 0.000 0.192 118 E C 2.096 178.694 176.600 -0.003 0.000 0.988 118 E CA 1.399 57.802 56.400 0.005 0.000 0.834 118 E CB -0.542 29.180 29.700 0.037 0.000 0.772 118 E HN 0.445 nan 8.360 nan 0.000 0.479 119 T N -1.932 112.567 114.554 -0.092 0.000 3.129 119 T HA -0.013 4.337 4.350 -0.000 0.000 0.251 119 T C 1.455 176.115 174.700 -0.066 0.000 1.117 119 T CA 0.514 62.544 62.100 -0.118 0.000 1.034 119 T CB -0.272 68.526 68.868 -0.117 0.000 0.968 119 T HN 0.303 nan 8.240 nan 0.000 0.526 120 H N 2.346 121.347 119.070 -0.115 0.000 2.319 120 H HA -0.122 4.433 4.556 -0.000 0.000 0.297 120 H C 1.696 177.115 175.328 0.152 0.000 1.097 120 H CA 2.289 58.327 56.048 -0.017 0.000 1.285 120 H CB -0.447 29.331 29.762 0.027 0.000 1.368 120 H HN 0.283 nan 8.280 nan 0.000 0.495 121 D N -0.114 120.335 120.400 0.082 0.000 2.178 121 D HA -0.114 4.526 4.640 -0.000 0.000 0.202 121 D C 2.378 178.754 176.300 0.126 0.000 0.974 121 D CA 1.246 55.348 54.000 0.169 0.000 0.841 121 D CB -0.011 41.016 40.800 0.377 0.000 0.953 121 D HN 0.511 nan 8.370 nan 0.000 0.478 122 I N -0.376 120.181 120.570 -0.022 0.000 2.286 122 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 122 I C 2.145 178.076 176.117 -0.309 0.000 1.104 122 I CA 0.641 61.762 61.300 -0.298 0.000 1.397 122 I CB -0.199 37.331 38.000 -0.784 0.000 1.072 122 I HN 0.044 nan 8.210 nan 0.000 0.417 123 W N 0.581 121.576 121.300 -0.510 0.000 2.350 123 W HA -0.193 4.467 4.660 -0.000 0.000 0.289 123 W C 2.720 178.953 176.519 -0.477 0.000 1.215 123 W CA 1.114 58.155 57.345 -0.507 0.000 1.236 123 W CB -0.938 28.267 29.460 -0.425 0.000 1.130 123 W HN 0.213 nan 8.180 nan 0.000 0.541 124 H N -0.608 118.344 119.070 -0.196 0.000 2.321 124 H HA -0.134 4.422 4.556 -0.000 0.000 0.300 124 H C 2.132 177.283 175.328 -0.295 0.000 1.087 124 H CA 2.324 58.219 56.048 -0.254 0.000 1.319 124 H CB -0.507 29.079 29.762 -0.294 0.000 1.379 124 H HN -0.058 nan 8.280 nan 0.000 0.501 125 V N 0.144 119.960 119.914 -0.163 0.000 2.270 125 V HA -0.201 3.919 4.120 -0.000 0.000 0.245 125 V C 2.872 178.878 176.094 -0.147 0.000 1.043 125 V CA 1.435 63.638 62.300 -0.161 0.000 1.014 125 V CB -0.681 31.095 31.823 -0.078 0.000 0.645 125 V HN 0.187 nan 8.190 nan 0.000 0.447 126 V N -0.504 119.274 119.914 -0.228 0.000 2.469 126 V HA -0.271 3.848 4.120 -0.000 0.000 0.251 126 V C 2.504 178.451 176.094 -0.246 0.000 1.064 126 V CA 2.600 64.760 62.300 -0.232 0.000 1.066 126 V CB -0.714 30.891 31.823 -0.363 0.000 0.667 126 V HN 0.630 nan 8.190 nan 0.000 0.461 127 T N -1.293 113.055 114.554 -0.344 0.000 3.081 127 T HA 0.218 4.568 4.350 -0.000 0.000 0.255 127 T C 1.325 175.899 174.700 -0.211 0.000 1.113 127 T CA 1.011 62.871 62.100 -0.401 0.000 1.082 127 T CB -0.183 68.241 68.868 -0.740 0.000 0.939 127 T HN 0.849 nan 8.240 nan 0.000 0.506 128 G N 0.810 109.528 108.800 -0.138 0.000 2.176 128 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.252 128 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.252 128 G C 0.222 175.118 174.900 -0.007 0.000 1.024 128 G CA 0.059 45.127 45.100 -0.054 0.000 0.755 128 G HN 0.612 nan 8.290 nan 0.000 0.507 129 C N 1.208 120.519 119.300 0.019 0.000 2.435 129 C HA 0.497 4.956 4.460 -0.000 0.000 0.375 129 C C 0.866 176.002 174.990 0.243 0.000 1.281 129 C CA -0.999 58.085 59.018 0.110 0.000 1.963 129 C CB 0.403 28.146 27.740 0.005 0.000 2.490 129 C HN 0.546 nan 8.230 nan 0.000 0.557 130 D N 1.000 121.498 120.400 0.164 0.000 2.354 130 D HA 0.038 4.678 4.640 -0.000 0.000 0.238 130 D C 1.151 177.543 176.300 0.153 0.000 1.250 130 D CA 0.296 54.370 54.000 0.124 0.000 0.911 130 D CB 0.470 41.321 40.800 0.085 0.000 1.163 130 D HN 0.611 nan 8.370 nan 0.000 0.456 131 T N -0.841 113.745 114.554 0.054 0.000 3.081 131 T HA -0.004 4.346 4.350 -0.000 0.000 0.250 131 T C 0.133 174.860 174.700 0.046 0.000 1.100 131 T CA -0.137 61.970 62.100 0.012 0.000 1.038 131 T CB -0.197 68.659 68.868 -0.020 0.000 0.962 131 T HN 0.443 nan 8.240 nan 0.000 0.516 132 D N 0.468 120.890 120.400 0.036 0.000 2.372 132 D HA 0.118 4.758 4.640 -0.000 0.000 0.243 132 D C 1.324 177.606 176.300 -0.030 0.000 1.297 132 D CA -0.261 53.729 54.000 -0.016 0.000 0.958 132 D CB 0.605 41.396 40.800 -0.015 0.000 1.114 132 D HN 0.056 nan 8.370 nan 0.000 0.496 133 K N -0.337 119.962 120.400 -0.168 0.000 2.026 133 K HA -0.075 4.244 4.320 -0.000 0.000 0.208 133 K C -0.738 175.878 176.600 0.027 0.000 1.048 133 K CA 1.405 57.520 56.287 -0.287 0.000 0.929 133 K CB -0.985 31.159 32.500 -0.594 0.000 0.713 133 K HN 0.484 nan 8.250 nan 0.000 0.439 134 P HA -0.118 nan 4.420 nan 0.000 0.222 134 P C 1.256 178.637 177.300 0.135 0.000 1.147 134 P CA 1.529 64.689 63.100 0.100 0.000 0.790 134 P CB -0.051 31.691 31.700 0.069 0.000 0.780 135 G N 0.362 109.246 108.800 0.140 0.000 2.403 135 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.216 135 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.216 135 G C 1.623 176.668 174.900 0.242 0.000 1.154 135 G CA 0.302 45.515 45.100 0.188 0.000 0.784 135 G HN 0.151 nan 8.290 nan 0.000 0.538 136 E N 0.462 120.833 120.200 0.284 0.000 2.072 136 E HA -0.061 4.289 4.350 -0.000 0.000 0.191 136 E C 2.858 179.635 176.600 0.294 0.000 0.985 136 E CA 0.551 57.155 56.400 0.340 0.000 0.801 136 E CB -0.390 29.566 29.700 0.427 0.000 0.750 136 E HN 0.288 nan 8.360 nan 0.000 0.452 137 V N 1.598 121.679 119.914 0.278 0.000 2.343 137 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 137 V C 2.544 178.772 176.094 0.223 0.000 1.051 137 V CA 1.834 64.279 62.300 0.240 0.000 1.036 137 V CB -0.416 31.535 31.823 0.215 0.000 0.654 137 V HN 0.221 nan 8.190 nan 0.000 0.451 138 K N -0.203 120.315 120.400 0.198 0.000 2.063 138 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 138 K C 2.228 178.952 176.600 0.206 0.000 1.048 138 K CA 1.572 57.971 56.287 0.186 0.000 0.928 138 K CB -0.199 32.387 32.500 0.142 0.000 0.713 138 K HN 0.370 nan 8.250 nan 0.000 0.442 139 L N 1.018 122.337 121.223 0.159 0.000 2.056 139 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 139 L C 1.941 179.035 176.870 0.373 0.000 1.078 139 L CA 1.659 56.582 54.840 0.138 0.000 0.749 139 L CB -0.274 41.754 42.059 -0.052 0.000 0.901 139 L HN 0.350 nan 8.230 nan 0.000 0.433 140 E N -0.195 120.232 120.200 0.378 0.000 2.110 140 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 140 E C 2.161 178.988 176.600 0.379 0.000 0.988 140 E CA 1.192 57.845 56.400 0.422 0.000 0.804 140 E CB -0.115 29.801 29.700 0.360 0.000 0.745 140 E HN 0.574 nan 8.360 nan 0.000 0.458 141 A N 0.786 123.809 122.820 0.339 0.000 1.933 141 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 141 A C 1.960 179.784 177.584 0.400 0.000 1.175 141 A CA 0.960 53.213 52.037 0.361 0.000 0.628 141 A CB -0.711 18.491 19.000 0.336 0.000 0.814 141 A HN 0.337 nan 8.150 nan 0.000 0.444 142 F N -0.791 119.270 119.950 0.186 0.000 2.126 142 F HA -0.223 4.304 4.527 -0.000 0.000 0.299 142 F C 2.129 177.963 175.800 0.057 0.000 1.096 142 F CA 1.937 59.979 58.000 0.071 0.000 1.255 142 F CB -0.329 38.651 39.000 -0.033 0.000 0.997 142 F HN 0.332 nan 8.300 nan 0.000 0.479 143 Y N 0.231 120.657 120.300 0.210 0.000 2.145 143 Y HA -0.286 4.264 4.550 -0.000 0.000 0.286 143 Y C 3.002 178.845 175.900 -0.095 0.000 1.145 143 Y CA 2.128 60.144 58.100 -0.141 0.000 1.148 143 Y CB -1.062 36.773 38.460 -1.043 0.000 0.981 143 Y HN 0.204 nan 8.280 nan 0.000 0.507 144 T N -1.820 112.884 114.554 0.251 0.000 2.833 144 T HA -0.209 4.141 4.350 -0.000 0.000 0.269 144 T C 1.985 176.901 174.700 0.359 0.000 1.054 144 T CA 1.131 63.435 62.100 0.341 0.000 1.135 144 T CB -0.549 68.535 68.868 0.360 0.000 0.869 144 T HN 0.306 nan 8.240 nan 0.000 0.466 145 A N 1.337 124.323 122.820 0.277 0.000 1.930 145 A HA -0.023 4.297 4.320 -0.000 0.000 0.217 145 A C 2.499 180.012 177.584 -0.119 0.000 1.175 145 A CA 1.295 53.297 52.037 -0.059 0.000 0.627 145 A CB -0.499 18.204 19.000 -0.496 0.000 0.815 145 A HN 0.664 nan 8.150 nan 0.000 0.443 146 Q N -1.010 118.731 119.800 -0.100 0.000 2.354 146 Q HA 0.130 4.469 4.340 -0.000 0.000 0.203 146 Q C 0.590 176.648 176.000 0.096 0.000 0.933 146 Q CA 0.343 56.129 55.803 -0.030 0.000 0.901 146 Q CB 0.109 28.853 28.738 0.010 0.000 1.007 146 Q HN 0.428 nan 8.270 nan 0.000 0.495 147 L N 1.084 122.394 121.223 0.145 0.000 2.685 147 L HA 0.279 4.619 4.340 -0.000 0.000 0.233 147 L C 0.659 177.610 176.870 0.136 0.000 1.173 147 L CA -0.109 54.826 54.840 0.158 0.000 0.961 147 L CB -0.622 41.577 42.059 0.234 0.000 1.217 147 L HN 0.154 nan 8.230 nan 0.000 0.478 148 I N 3.499 124.142 120.570 0.121 0.000 2.845 148 I HA -0.056 4.114 4.170 -0.000 0.000 0.296 148 I C -1.079 175.081 176.117 0.072 0.000 1.216 148 I CA -0.347 61.018 61.300 0.108 0.000 1.438 148 I CB 0.661 38.723 38.000 0.103 0.000 1.342 148 I HN 0.064 nan 8.210 nan 0.000 0.577 149 P HA 0.126 nan 4.420 nan 0.000 0.218 149 P C -0.476 176.856 177.300 0.052 0.000 1.826 149 P CA -0.303 62.831 63.100 0.056 0.000 0.946 149 P CB -0.256 31.464 31.700 0.033 0.000 1.728 150 D N 0.553 121.005 120.400 0.087 0.000 2.378 150 D HA 0.021 4.661 4.640 -0.000 0.000 0.238 150 D C 1.153 177.498 176.300 0.074 0.000 1.180 150 D CA 0.031 54.085 54.000 0.089 0.000 0.895 150 D CB 1.048 41.968 40.800 0.200 0.000 1.192 150 D HN -0.040 nan 8.370 nan 0.000 0.438 151 R N 1.113 121.625 120.500 0.020 0.000 2.412 151 R HA 0.140 4.480 4.340 -0.000 0.000 0.212 151 R C 1.639 177.918 176.300 -0.035 0.000 0.878 151 R CA -0.277 55.821 56.100 -0.003 0.000 1.022 151 R CB -0.185 30.093 30.300 -0.036 0.000 1.265 151 R HN 0.377 nan 8.270 nan 0.000 0.620 152 L N 0.648 121.800 121.223 -0.118 0.000 1.970 152 L HA -0.087 4.253 4.340 -0.000 0.000 0.212 152 L C 1.552 178.262 176.870 -0.266 0.000 1.071 152 L CA 1.945 56.625 54.840 -0.267 0.000 0.751 152 L CB -0.437 41.315 42.059 -0.512 0.000 0.889 152 L HN 0.002 nan 8.230 nan 0.000 0.432 153 F N -0.881 119.069 119.950 0.001 0.000 2.216 153 F HA -0.199 4.328 4.527 -0.000 0.000 0.300 153 F C 2.448 178.280 175.800 0.053 0.000 1.085 153 F CA 1.284 59.302 58.000 0.030 0.000 1.326 153 F CB -0.736 38.315 39.000 0.085 0.000 1.027 153 F HN 0.081 nan 8.300 nan 0.000 0.497 154 L N -0.438 120.899 121.223 0.190 0.000 2.046 154 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 154 L C 2.586 179.500 176.870 0.073 0.000 1.077 154 L CA 1.413 56.317 54.840 0.106 0.000 0.747 154 L CB -0.598 41.495 42.059 0.056 0.000 0.896 154 L HN 0.181 nan 8.230 nan 0.000 0.432 155 A N -0.571 122.281 122.820 0.053 0.000 1.933 155 A HA -0.202 4.117 4.320 -0.000 0.000 0.218 155 A C 2.007 179.676 177.584 0.142 0.000 1.175 155 A CA 1.198 53.291 52.037 0.093 0.000 0.628 155 A CB -0.514 18.529 19.000 0.070 0.000 0.814 155 A HN 0.364 nan 8.150 nan 0.000 0.444 156 L N -0.379 120.878 121.223 0.056 0.000 2.083 156 L HA -0.091 4.249 4.340 -0.000 0.000 0.209 156 L C 2.427 179.324 176.870 0.046 0.000 1.083 156 L CA 1.343 56.190 54.840 0.012 0.000 0.752 156 L CB -0.835 41.227 42.059 0.004 0.000 0.899 156 L HN 0.380 nan 8.230 nan 0.000 0.433 157 L N -1.469 119.813 121.223 0.099 0.000 2.056 157 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 157 L C 2.619 179.539 176.870 0.084 0.000 1.078 157 L CA 1.062 55.957 54.840 0.092 0.000 0.749 157 L CB -0.739 41.373 42.059 0.089 0.000 0.901 157 L HN 0.252 nan 8.230 nan 0.000 0.433 158 A N 1.460 124.352 122.820 0.119 0.000 1.877 158 A HA -0.261 4.059 4.320 -0.000 0.000 0.216 158 A C 2.254 179.986 177.584 0.246 0.000 1.186 158 A CA 2.227 54.369 52.037 0.174 0.000 0.620 158 A CB -0.421 18.686 19.000 0.177 0.000 0.822 158 A HN 0.499 nan 8.150 nan 0.000 0.443 159 K N -0.127 120.391 120.400 0.198 0.000 2.148 159 K HA -0.071 4.249 4.320 -0.000 0.000 0.204 159 K C 1.361 177.884 176.600 -0.128 0.000 1.050 159 K CA 1.788 57.985 56.287 -0.150 0.000 0.942 159 K CB -0.375 31.794 32.500 -0.551 0.000 0.724 159 K HN 0.342 nan 8.250 nan 0.000 0.446 160 N N 0.697 119.344 118.700 -0.087 0.000 2.270 160 N HA -0.016 4.723 4.740 -0.000 0.000 0.181 160 N C 1.652 177.193 175.510 0.050 0.000 1.016 160 N CA 1.050 54.067 53.050 -0.055 0.000 0.870 160 N CB -0.080 38.393 38.487 -0.023 0.000 0.979 160 N HN 0.227 nan 8.380 nan 0.000 0.431 161 L N 0.135 121.390 121.223 0.054 0.000 2.109 161 L HA -0.086 4.254 4.340 -0.000 0.000 0.207 161 L C 2.173 179.064 176.870 0.035 0.000 1.086 161 L CA 0.498 55.371 54.840 0.055 0.000 0.760 161 L CB -0.294 41.794 42.059 0.048 0.000 0.910 161 L HN 0.117 nan 8.230 nan 0.000 0.437 162 L N 0.123 121.369 121.223 0.038 0.000 2.056 162 L HA -0.180 4.160 4.340 -0.000 0.000 0.207 162 L C 2.451 179.283 176.870 -0.063 0.000 1.078 162 L CA 1.788 56.632 54.840 0.007 0.000 0.749 162 L CB -0.470 41.630 42.059 0.069 0.000 0.901 162 L HN 0.071 nan 8.230 nan 0.000 0.433 163 K N -1.331 119.057 120.400 -0.020 0.000 2.097 163 K HA -0.123 4.197 4.320 -0.000 0.000 0.206 163 K C 1.876 178.512 176.600 0.060 0.000 1.049 163 K CA 1.824 58.143 56.287 0.053 0.000 0.933 163 K CB -0.347 32.258 32.500 0.176 0.000 0.717 163 K HN 0.376 nan 8.250 nan 0.000 0.442 164 T N 1.402 116.001 114.554 0.075 0.000 2.746 164 T HA -0.065 4.285 4.350 -0.000 0.000 0.267 164 T C 1.115 175.818 174.700 0.004 0.000 1.039 164 T CA 1.009 63.154 62.100 0.074 0.000 1.142 164 T CB -0.179 68.739 68.868 0.083 0.000 0.866 164 T HN 0.329 nan 8.240 nan 0.000 0.444 168 E N 0.637 120.925 120.200 0.147 0.000 4.090 168 E HA 0.253 4.603 4.350 -0.000 0.000 0.235 168 E C 0.437 177.073 176.600 0.060 0.000 1.187 168 E CA -0.003 56.455 56.400 0.097 0.000 1.308 168 E CB 1.297 31.058 29.700 0.102 0.000 1.222 168 E HN 0.099 nan 8.360 nan 0.000 0.414 169 V N 1.147 121.084 119.914 0.038 0.000 2.688 169 V HA -0.285 3.835 4.120 -0.000 0.000 0.256 169 V C 1.401 177.511 176.094 0.027 0.000 1.084 169 V CA 2.225 64.539 62.300 0.024 0.000 1.103 169 V CB 0.019 31.848 31.823 0.010 0.000 0.688 169 V HN 0.397 nan 8.190 nan 0.000 0.480 170 E N 0.407 120.625 120.200 0.029 0.000 2.160 170 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 170 E C 1.833 178.449 176.600 0.027 0.000 0.991 170 E CA 1.355 57.770 56.400 0.025 0.000 0.810 170 E CB -0.421 29.293 29.700 0.023 0.000 0.742 170 E HN 0.603 nan 8.360 nan 0.000 0.466 171 L N 0.251 121.494 121.223 0.033 0.000 2.610 171 L HA -0.003 4.337 4.340 -0.000 0.000 0.232 171 L C 2.095 178.991 176.870 0.042 0.000 1.149 171 L CA -0.156 54.705 54.840 0.035 0.000 0.872 171 L CB -0.293 41.789 42.059 0.038 0.000 0.992 171 L HN 0.343 nan 8.230 nan 0.000 0.447 172 C N 1.127 120.450 119.300 0.039 0.000 2.363 172 C HA -0.288 4.172 4.460 -0.000 0.000 0.274 172 C C 2.858 177.872 174.990 0.039 0.000 1.183 172 C CA 2.109 61.150 59.018 0.038 0.000 1.771 172 C CB -0.319 27.438 27.740 0.028 0.000 2.059 172 C HN 0.707 nan 8.230 nan 0.000 0.455 173 E N 0.239 120.460 120.200 0.034 0.000 2.070 173 E HA -0.269 4.081 4.350 -0.000 0.000 0.197 173 E C 2.167 178.792 176.600 0.042 0.000 1.004 173 E CA 2.199 58.620 56.400 0.034 0.000 0.805 173 E CB -0.544 29.174 29.700 0.029 0.000 0.744 173 E HN 0.820 nan 8.360 nan 0.000 0.451 174 Q N -0.610 119.216 119.800 0.043 0.000 2.172 174 Q HA -0.070 4.270 4.340 -0.000 0.000 0.200 174 Q C 2.120 178.159 176.000 0.064 0.000 0.964 174 Q CA 1.086 56.919 55.803 0.049 0.000 0.855 174 Q CB -0.009 28.754 28.738 0.042 0.000 0.918 174 Q HN 0.377 nan 8.270 nan 0.000 0.444 175 I N 0.264 120.875 120.570 0.068 0.000 2.202 175 I HA -0.220 3.950 4.170 -0.000 0.000 0.242 175 I C 2.044 178.211 176.117 0.084 0.000 1.091 175 I CA 1.074 62.426 61.300 0.088 0.000 1.368 175 I CB -0.770 37.286 38.000 0.094 0.000 1.058 175 I HN 0.258 nan 8.210 nan 0.000 0.410 176 L N 0.686 121.949 121.223 0.066 0.000 2.056 176 L HA -0.179 4.161 4.340 -0.000 0.000 0.207 176 L C 2.193 179.104 176.870 0.069 0.000 1.078 176 L CA 1.685 56.560 54.840 0.060 0.000 0.749 176 L CB -1.248 40.836 42.059 0.043 0.000 0.901 176 L HN 0.190 nan 8.230 nan 0.000 0.433 177 D N -0.627 119.813 120.400 0.067 0.000 2.123 177 D HA -0.143 4.497 4.640 -0.000 0.000 0.196 177 D C 2.147 178.500 176.300 0.089 0.000 0.992 177 D CA 1.427 55.469 54.000 0.071 0.000 0.833 177 D CB -0.295 40.541 40.800 0.060 0.000 0.954 177 D HN 0.367 nan 8.370 nan 0.000 0.455 178 G N 0.848 109.704 108.800 0.094 0.000 2.404 178 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.215 178 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.215 178 G C 1.696 176.680 174.900 0.139 0.000 1.174 178 G CA 0.404 45.572 45.100 0.113 0.000 0.780 178 G HN 0.301 nan 8.290 nan 0.000 0.537 179 L N 0.455 121.758 121.223 0.133 0.000 2.017 179 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 179 L C 3.009 179.986 176.870 0.178 0.000 1.073 179 L CA 2.052 56.981 54.840 0.148 0.000 0.745 179 L CB -0.522 41.596 42.059 0.100 0.000 0.894 179 L HN 0.218 nan 8.230 nan 0.000 0.432 180 T N -0.445 114.197 114.554 0.146 0.000 2.684 180 T HA -0.273 4.077 4.350 -0.000 0.000 0.267 180 T C 1.779 176.604 174.700 0.208 0.000 1.036 180 T CA 1.920 64.125 62.100 0.175 0.000 1.148 180 T CB -0.208 68.733 68.868 0.122 0.000 0.863 180 T HN 0.465 nan 8.240 nan 0.000 0.436 181 Q N 0.112 120.009 119.800 0.162 0.000 2.050 181 Q HA -0.014 4.326 4.340 -0.000 0.000 0.202 181 Q C 2.768 178.877 176.000 0.182 0.000 0.980 181 Q CA 1.432 57.322 55.803 0.145 0.000 0.840 181 Q CB -0.514 28.293 28.738 0.114 0.000 0.898 181 Q HN 0.594 nan 8.270 nan 0.000 0.424 182 G N 0.538 109.470 108.800 0.221 0.000 2.418 182 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 182 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 182 G C 0.440 175.521 174.900 0.301 0.000 1.158 182 G CA -0.087 45.184 45.100 0.286 0.000 0.771 182 G HN 0.350 nan 8.290 nan 0.000 0.545 187 K N 0.362 120.411 120.400 -0.586 0.000 2.167 187 K HA 0.196 4.515 4.320 -0.000 0.000 0.203 187 K C 2.298 178.712 176.600 -0.309 0.000 1.052 187 K CA 0.864 56.850 56.287 -0.501 0.000 0.956 187 K CB 0.056 32.188 32.500 -0.614 0.000 0.735 187 K HN 0.185 nan 8.250 nan 0.000 0.451 188 R N 0.913 121.267 120.500 -0.245 0.000 2.119 188 R HA 0.090 4.429 4.340 -0.000 0.000 0.222 188 R C 0.368 176.600 176.300 -0.113 0.000 1.088 188 R CA 0.464 56.477 56.100 -0.145 0.000 0.984 188 R CB 0.101 30.343 30.300 -0.096 0.000 0.884 188 R HN 0.107 nan 8.270 nan 0.000 0.447 189 A N 1.430 124.177 122.820 -0.122 0.000 2.366 189 A HA 0.215 4.535 4.320 -0.000 0.000 0.249 189 A C -0.433 177.097 177.584 -0.089 0.000 1.084 189 A CA -0.244 51.756 52.037 -0.062 0.000 0.794 189 A CB 0.411 19.441 19.000 0.049 0.000 1.034 189 A HN 0.257 nan 8.150 nan 0.000 0.491 190 K N 0.585 120.954 120.400 -0.052 0.000 2.138 190 K HA 0.317 4.637 4.320 -0.000 0.000 0.251 190 K C -2.536 174.036 176.600 -0.047 0.000 1.015 190 K CA -1.449 54.807 56.287 -0.051 0.000 0.917 190 K CB -0.005 32.469 32.500 -0.044 0.000 1.021 190 K HN 0.376 nan 8.250 nan 0.000 0.485 191 P HA -0.027 nan 4.420 nan 0.000 0.263 191 P C -0.148 177.168 177.300 0.027 0.000 1.195 191 P CA 0.180 63.304 63.100 0.041 0.000 0.762 191 P CB 0.374 32.136 31.700 0.104 0.000 0.799 192 L N 3.465 124.683 121.223 -0.009 0.000 2.567 192 L HA 0.204 4.544 4.340 -0.000 0.000 0.225 192 L C 0.803 177.837 176.870 0.273 0.000 1.119 192 L CA 0.210 54.980 54.840 -0.118 0.000 0.871 192 L CB -0.790 40.744 42.059 -0.875 0.000 1.036 192 L HN 0.311 nan 8.230 nan 0.000 0.459 193 F N 0.534 120.696 119.950 0.353 0.000 2.484 193 F HA 0.432 4.959 4.527 -0.000 0.000 0.360 193 F C 1.456 177.388 175.800 0.220 0.000 1.101 193 F CA 0.348 58.642 58.000 0.491 0.000 1.251 193 F CB 0.643 39.877 39.000 0.391 0.000 1.132 193 F HN 0.167 nan 8.300 nan 0.000 0.570 194 G N 4.826 113.072 108.800 -0.923 0.000 2.143 194 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.249 194 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.249 194 G C -0.217 174.422 174.900 -0.436 0.000 0.981 194 G CA 0.061 44.615 45.100 -0.910 0.000 0.665 194 G HN 0.615 nan 8.290 nan 0.000 0.528 195 I N 1.383 121.749 120.570 -0.341 0.000 2.441 195 I HA 0.270 4.440 4.170 -0.000 0.000 0.287 195 I C 0.745 176.439 176.117 -0.706 0.000 1.049 195 I CA -0.398 60.493 61.300 -0.683 0.000 1.381 195 I CB 1.147 38.346 38.000 -1.335 0.000 1.409 195 I HN 0.173 nan 8.210 nan 0.000 0.523 196 E N 5.929 125.800 120.200 -0.549 0.000 1.861 196 E HA 0.009 4.359 4.350 -0.000 0.000 0.263 196 E C -0.107 176.220 176.600 -0.456 0.000 1.137 196 E CA 0.084 56.275 56.400 -0.349 0.000 0.944 196 E CB 0.134 29.698 29.700 -0.227 0.000 1.092 196 E HN 0.597 nan 8.360 nan 0.000 0.420 197 W N 1.639 122.767 121.300 -0.287 0.000 2.374 197 W HA -0.192 4.468 4.660 -0.000 0.000 0.288 197 W C 1.953 177.875 176.519 -0.995 0.000 1.218 197 W CA 0.836 57.834 57.345 -0.578 0.000 1.245 197 W CB -0.364 28.740 29.460 -0.594 0.000 1.126 197 W HN 0.472 nan 8.180 nan 0.000 0.545 198 N N 1.256 119.673 118.700 -0.472 0.000 2.635 198 N HA -0.148 4.592 4.740 -0.000 0.000 0.191 198 N C 0.698 175.979 175.510 -0.381 0.000 1.155 198 N CA 1.013 53.781 53.050 -0.470 0.000 0.927 198 N CB -0.618 37.938 38.487 0.116 0.000 0.976 198 N HN 0.169 nan 8.380 nan 0.000 0.448 199 K N -0.160 120.020 120.400 -0.366 0.000 2.478 199 K HA 0.302 4.622 4.320 -0.000 0.000 0.205 199 K C 0.160 176.645 176.600 -0.193 0.000 1.033 199 K CA -0.023 56.149 56.287 -0.191 0.000 1.091 199 K CB 0.635 33.052 32.500 -0.139 0.000 0.844 199 K HN 0.189 nan 8.250 nan 0.000 0.507 200 L N -1.176 119.861 121.223 -0.310 0.000 3.298 200 L HA 0.234 4.574 4.340 -0.000 0.000 0.296 200 L C 0.922 177.792 176.870 -0.000 0.000 1.237 200 L CA -0.312 54.440 54.840 -0.146 0.000 1.038 200 L CB 0.146 42.113 42.059 -0.153 0.000 1.423 200 L HN 0.243 nan 8.230 nan 0.000 0.605 201 W N 1.377 122.734 121.300 0.095 0.000 2.325 201 W HA -0.187 4.473 4.660 -0.000 0.000 0.299 201 W C 1.846 178.416 176.519 0.086 0.000 1.215 201 W CA 0.852 58.255 57.345 0.098 0.000 1.244 201 W CB 0.089 29.604 29.460 0.091 0.000 1.140 201 W HN 0.188 nan 8.180 nan 0.000 0.523 202 E N -0.648 119.728 120.200 0.294 0.000 2.489 202 E HA 0.016 4.366 4.350 -0.000 0.000 0.193 202 E C 0.158 176.859 176.600 0.170 0.000 1.057 202 E CA 0.289 56.806 56.400 0.194 0.000 0.866 202 E CB 0.040 29.830 29.700 0.151 0.000 0.916 202 E HN -0.019 nan 8.360 nan 0.000 0.500 203 T N 3.342 117.992 114.554 0.161 0.000 2.832 203 T HA 0.171 4.521 4.350 -0.000 0.000 0.296 203 T C -2.441 172.366 174.700 0.179 0.000 0.968 203 T CA -1.475 60.708 62.100 0.137 0.000 1.107 203 T CB 1.066 69.985 68.868 0.085 0.000 0.916 203 T HN -0.111 nan 8.240 nan 0.000 0.517 204 P HA 0.049 nan 4.420 nan 0.000 0.263 204 P C 0.884 178.285 177.300 0.169 0.000 1.195 204 P CA -0.339 62.918 63.100 0.261 0.000 0.762 204 P CB 0.439 32.260 31.700 0.201 0.000 0.799 205 L N 5.422 126.751 121.223 0.176 0.000 1.997 205 L HA -0.253 4.087 4.340 -0.000 0.000 0.216 205 L C 1.867 178.787 176.870 0.084 0.000 1.074 205 L CA 2.051 56.966 54.840 0.126 0.000 0.763 205 L CB -1.089 41.046 42.059 0.126 0.000 0.890 205 L HN 0.419 nan 8.230 nan 0.000 0.434 206 E N -0.761 119.487 120.200 0.079 0.000 2.160 206 E HA -0.262 4.088 4.350 -0.000 0.000 0.195 206 E C 2.029 178.647 176.600 0.031 0.000 0.991 206 E CA 1.556 57.982 56.400 0.044 0.000 0.810 206 E CB -0.129 29.591 29.700 0.034 0.000 0.742 206 E HN 0.679 nan 8.360 nan 0.000 0.466 207 E N 0.587 120.811 120.200 0.039 0.000 2.112 207 E HA -0.076 4.274 4.350 -0.000 0.000 0.190 207 E C 2.222 178.835 176.600 0.022 0.000 0.979 207 E CA 0.212 56.626 56.400 0.023 0.000 0.814 207 E CB 0.038 29.753 29.700 0.025 0.000 0.762 207 E HN 0.209 nan 8.360 nan 0.000 0.460 208 L N 1.061 122.307 121.223 0.039 0.000 2.046 208 L HA -0.261 4.078 4.340 -0.000 0.000 0.208 208 L C 2.361 179.243 176.870 0.020 0.000 1.077 208 L CA 1.407 56.268 54.840 0.035 0.000 0.747 208 L CB -0.103 42.002 42.059 0.076 0.000 0.896 208 L HN 0.205 nan 8.230 nan 0.000 0.432 209 Q N -1.193 118.618 119.800 0.019 0.000 2.050 209 Q HA -0.203 4.137 4.340 -0.000 0.000 0.202 209 Q C 2.003 178.001 176.000 -0.003 0.000 0.980 209 Q CA 2.171 57.975 55.803 0.002 0.000 0.840 209 Q CB -0.284 28.453 28.738 -0.002 0.000 0.898 209 Q HN 0.455 nan 8.270 nan 0.000 0.424 210 T N 0.891 115.444 114.554 -0.001 0.000 2.720 210 T HA -0.159 4.191 4.350 -0.000 0.000 0.268 210 T C 2.083 176.776 174.700 -0.012 0.000 1.037 210 T CA 1.619 63.715 62.100 -0.006 0.000 1.144 210 T CB -0.288 68.576 68.868 -0.005 0.000 0.864 210 T HN 0.458 nan 8.240 nan 0.000 0.444 211 S N 0.709 116.400 115.700 -0.014 0.000 2.481 211 S HA 0.062 4.532 4.470 -0.000 0.000 0.231 211 S C 1.560 176.142 174.600 -0.031 0.000 0.996 211 S CA 0.405 58.591 58.200 -0.025 0.000 0.942 211 S CB -0.262 62.920 63.200 -0.030 0.000 0.768 211 S HN 0.194 nan 8.310 nan 0.000 0.520 212 L N 1.712 122.920 121.223 -0.025 0.000 2.607 212 L HA 0.402 4.741 4.340 -0.000 0.000 0.228 212 L C 0.347 177.206 176.870 -0.018 0.000 1.123 212 L CA -0.027 54.796 54.840 -0.028 0.000 0.890 212 L CB -1.652 40.394 42.059 -0.022 0.000 1.103 212 L HN 0.354 nan 8.230 nan 0.000 0.468 213 N N -0.142 118.548 118.700 -0.016 0.000 2.754 213 N HA -0.212 4.527 4.740 -0.000 0.000 0.248 213 N C -0.177 175.333 175.510 0.000 0.000 1.093 213 N CA 0.099 53.141 53.050 -0.014 0.000 0.699 213 N CB -0.962 37.510 38.487 -0.025 0.000 1.016 213 N HN 0.224 nan 8.380 nan 0.000 0.552 214 I N 1.330 121.904 120.570 0.007 0.000 2.307 214 I HA 0.198 4.368 4.170 -0.000 0.000 0.289 214 I C 0.184 176.307 176.117 0.011 0.000 1.021 214 I CA -0.642 60.671 61.300 0.021 0.000 1.224 214 I CB 1.315 39.313 38.000 -0.002 0.000 1.376 214 I HN -0.172 nan 8.210 nan 0.000 0.470 215 V N 8.538 128.463 119.914 0.018 0.000 2.304 215 V HA 0.260 4.380 4.120 -0.000 0.000 0.269 215 V C -1.124 174.981 176.094 0.018 0.000 1.036 215 V CA -1.125 61.183 62.300 0.013 0.000 0.840 215 V CB 0.345 32.174 31.823 0.011 0.000 1.036 215 V HN 0.700 nan 8.190 nan 0.000 0.466 216 P HA 0.000 nan 4.420 nan 0.000 0.216 216 P CA 0.000 63.108 63.100 0.013 0.000 0.800 216 P CB 0.000 31.703 31.700 0.005 0.000 0.726