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 1j88_1_C DATA FIRST_RESID 4 DATA SEQUENCE KPKVSLNPPW NRIFKGENVT LTcNGNNFFE VSSTKWFHNG SLSEETNSSL DATA SEQUENCE NIVNAKFEDS GEYKcQHQQV NESEPVYLEV FSDWLLLQAS AEVVMEGQPL DATA SEQUENCE FLRcHGWRNW DVYKVIYYKD GEALKYWYEN HNISITNATV EDSGTYYcTG DATA SEQUENCE KVWQLDYESE PLNITVIK 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.621 176.600 0.035 0.000 0.988 4 K CA 0.000 56.301 56.287 0.024 0.000 0.838 4 K CB 0.000 32.509 32.500 0.015 0.000 1.064 5 P HA 0.344 nan 4.420 nan 0.000 0.284 5 P C -1.511 175.812 177.300 0.038 0.000 1.258 5 P CA -0.591 62.541 63.100 0.054 0.000 0.824 5 P CB 1.548 33.285 31.700 0.061 0.000 1.038 6 K N 1.363 121.790 120.400 0.044 0.000 2.578 6 K HA 0.336 4.657 4.320 0.002 0.000 0.250 6 K C -1.050 175.588 176.600 0.063 0.000 0.955 6 K CA -0.748 55.566 56.287 0.046 0.000 0.825 6 K CB 1.545 34.064 32.500 0.032 0.000 1.151 6 K HN 0.179 nan 8.250 nan 0.000 0.432 7 V N 3.958 123.929 119.914 0.094 0.000 2.485 7 V HA 0.065 4.186 4.120 0.002 0.000 0.287 7 V C 0.335 176.468 176.094 0.064 0.000 1.022 7 V CA -0.063 62.319 62.300 0.136 0.000 1.067 7 V CB 0.511 32.456 31.823 0.204 0.000 0.967 7 V HN 0.864 nan 8.190 nan 0.000 0.479 8 S N 6.427 122.147 115.700 0.032 0.000 2.638 8 S HA 0.849 5.320 4.470 0.002 0.000 0.298 8 S C -0.828 173.725 174.600 -0.079 0.000 1.111 8 S CA -0.933 57.245 58.200 -0.035 0.000 1.027 8 S CB 1.831 64.993 63.200 -0.062 0.000 1.064 8 S HN 0.448 nan 8.310 nan 0.000 0.525 9 L N 1.292 122.439 121.223 -0.126 0.000 2.341 9 L HA 0.651 4.993 4.340 0.002 0.000 0.267 9 L C -0.835 175.903 176.870 -0.221 0.000 1.009 9 L CA -0.834 53.903 54.840 -0.172 0.000 0.819 9 L CB 1.962 43.920 42.059 -0.167 0.000 1.323 9 L HN 0.865 nan 8.230 nan 0.000 0.425 10 N N 1.478 120.041 118.700 -0.228 0.000 2.572 10 N HA 0.400 5.141 4.740 0.002 0.000 0.287 10 N C -2.802 172.568 175.510 -0.232 0.000 1.136 10 N CA -0.930 51.968 53.050 -0.254 0.000 0.900 10 N CB 2.260 40.620 38.487 -0.212 0.000 1.484 10 N HN 0.154 nan 8.380 nan 0.000 0.526 11 P HA 0.129 nan 4.420 nan 0.000 0.270 11 P C -2.021 174.954 177.300 -0.542 0.000 1.221 11 P CA -0.824 61.999 63.100 -0.461 0.000 0.788 11 P CB 0.461 31.893 31.700 -0.447 0.000 0.904 12 P HA -0.069 nan 4.420 nan 0.000 0.223 12 P C -0.435 176.622 177.300 -0.405 0.000 1.151 12 P CA 0.596 63.306 63.100 -0.651 0.000 0.787 12 P CB -0.110 31.078 31.700 -0.853 0.000 0.788 13 W N 2.449 123.661 121.300 -0.146 0.000 2.443 13 W HA -0.012 4.649 4.660 0.002 0.000 0.335 13 W C 1.331 177.784 176.519 -0.110 0.000 1.382 13 W CA -0.775 56.487 57.345 -0.139 0.000 1.305 13 W CB -0.322 29.020 29.460 -0.197 0.000 1.283 13 W HN 0.101 nan 8.180 nan 0.000 0.567 14 N N 2.958 121.770 118.700 0.188 0.000 2.214 14 N HA 0.065 4.807 4.740 0.002 0.000 0.214 14 N C -0.378 175.209 175.510 0.128 0.000 1.132 14 N CA -0.205 52.906 53.050 0.101 0.000 0.856 14 N CB 0.288 38.833 38.487 0.096 0.000 1.020 14 N HN 0.505 nan 8.380 nan 0.000 0.509 15 R N 1.227 121.808 120.500 0.136 0.000 2.500 15 R HA 0.524 4.865 4.340 0.002 0.000 0.299 15 R C -0.453 175.894 176.300 0.079 0.000 1.038 15 R CA -0.623 55.594 56.100 0.196 0.000 0.903 15 R CB 1.704 32.071 30.300 0.112 0.000 1.177 15 R HN 0.200 nan 8.270 nan 0.000 0.455 16 I N -1.752 118.910 120.570 0.154 0.000 3.145 16 I HA 0.588 4.760 4.170 0.002 0.000 0.313 16 I C -0.690 175.527 176.117 0.166 0.000 1.122 16 I CA -1.310 60.015 61.300 0.042 0.000 0.987 16 I CB 1.816 39.838 38.000 0.036 0.000 1.236 16 I HN 0.284 nan 8.210 nan 0.000 0.453 17 F N 1.350 121.367 119.950 0.111 0.000 2.380 17 F HA 0.303 4.832 4.527 0.003 0.000 0.325 17 F C 0.946 176.727 175.800 -0.031 0.000 1.136 17 F CA -0.610 57.422 58.000 0.054 0.000 1.171 17 F CB 0.988 39.858 39.000 -0.217 0.000 1.230 17 F HN 0.500 nan 8.300 nan 0.000 0.554 18 K N 1.239 121.795 120.400 0.261 0.000 2.447 18 K HA 0.241 4.562 4.320 0.002 0.000 0.281 18 K C 0.764 177.285 176.600 -0.132 0.000 1.031 18 K CA 1.053 57.378 56.287 0.063 0.000 1.019 18 K CB 0.015 32.575 32.500 0.099 0.000 0.918 18 K HN 0.866 nan 8.250 nan 0.000 0.476 19 G N 2.817 111.546 108.800 -0.117 0.000 2.213 19 G HA2 -0.236 3.726 3.960 0.002 0.000 0.236 19 G HA3 -0.236 3.726 3.960 0.002 0.000 0.236 19 G C -0.085 174.733 174.900 -0.138 0.000 0.991 19 G CA 0.126 45.135 45.100 -0.150 0.000 0.629 19 G HN 0.669 nan 8.290 nan 0.000 0.517 20 E N 0.535 120.672 120.200 -0.106 0.000 2.405 20 E HA 0.467 4.818 4.350 0.002 0.000 0.253 20 E C -0.126 176.425 176.600 -0.082 0.000 1.257 20 E CA -0.361 55.989 56.400 -0.084 0.000 0.960 20 E CB 0.322 30.003 29.700 -0.031 0.000 1.077 20 E HN 0.350 nan 8.360 nan 0.000 0.512 21 N N -0.054 118.596 118.700 -0.082 0.000 2.265 21 N HA 0.517 5.259 4.740 0.002 0.000 0.300 21 N C -1.467 173.977 175.510 -0.111 0.000 1.148 21 N CA -0.565 52.425 53.050 -0.100 0.000 0.772 21 N CB 2.406 40.834 38.487 -0.098 0.000 1.434 21 N HN 0.222 nan 8.380 nan 0.000 0.481 22 V N 0.019 119.846 119.914 -0.144 0.000 3.000 22 V HA 0.547 4.669 4.120 0.002 0.000 0.300 22 V C -1.313 174.653 176.094 -0.213 0.000 1.251 22 V CA -0.332 61.866 62.300 -0.171 0.000 0.972 22 V CB 2.174 33.892 31.823 -0.176 0.000 1.065 22 V HN 0.737 nan 8.190 nan 0.000 0.431 23 T N 7.715 122.143 114.554 -0.211 0.000 2.779 23 T HA 0.591 4.943 4.350 0.002 0.000 0.280 23 T C -0.481 174.070 174.700 -0.249 0.000 0.987 23 T CA -0.307 61.658 62.100 -0.226 0.000 0.966 23 T CB 0.982 69.747 68.868 -0.171 0.000 0.933 23 T HN 0.595 nan 8.240 nan 0.000 0.442 24 L N 3.942 124.968 121.223 -0.329 0.000 2.283 24 L HA 0.386 4.728 4.340 0.002 0.000 0.281 24 L C 0.473 177.253 176.870 -0.150 0.000 1.033 24 L CA -0.830 53.828 54.840 -0.303 0.000 0.848 24 L CB 0.338 42.094 42.059 -0.505 0.000 1.226 24 L HN 0.591 nan 8.230 nan 0.000 0.429 25 T N 0.063 114.608 114.554 -0.014 0.000 2.904 25 T HA 0.014 4.365 4.350 0.002 0.000 0.290 25 T C 0.608 175.475 174.700 0.278 0.000 1.018 25 T CA -0.379 61.789 62.100 0.114 0.000 1.075 25 T CB 1.944 70.818 68.868 0.010 0.000 0.986 25 T HN 0.710 nan 8.240 nan 0.000 0.523 26 c N 3.529 122.320 118.600 0.318 0.000 2.614 26 c HA 0.299 4.870 4.570 0.002 0.000 0.299 26 c C 0.288 174.450 174.090 0.119 0.000 1.293 26 c CA -0.492 55.954 56.329 0.196 0.000 1.713 26 c CB -2.541 39.939 42.510 -0.050 0.000 1.890 26 c HN 0.879 nan 8.230 nan 0.000 0.602 27 N N -0.807 117.950 118.700 0.096 0.000 2.610 27 N HA 0.349 5.091 4.740 0.002 0.000 0.264 27 N C -0.371 175.142 175.510 0.005 0.000 1.348 27 N CA -0.411 52.673 53.050 0.056 0.000 0.819 27 N CB 0.621 39.142 38.487 0.058 0.000 1.521 27 N HN 0.048 nan 8.380 nan 0.000 0.497 28 G N 0.546 109.338 108.800 -0.013 0.000 2.327 28 G HA2 0.040 4.001 3.960 0.002 0.000 0.278 28 G HA3 0.040 4.001 3.960 0.002 0.000 0.278 28 G C 0.155 174.990 174.900 -0.108 0.000 1.145 28 G CA -0.331 44.740 45.100 -0.048 0.000 1.097 28 G HN 0.703 nan 8.290 nan 0.000 0.430 29 N N 0.999 119.612 118.700 -0.146 0.000 2.691 29 N HA -0.194 4.547 4.740 0.002 0.000 0.259 29 N C -0.283 174.981 175.510 -0.410 0.000 0.961 29 N CA 1.214 54.113 53.050 -0.252 0.000 0.828 29 N CB -0.639 37.704 38.487 -0.239 0.000 0.936 29 N HN 0.472 nan 8.380 nan 0.000 0.553 30 N N -0.581 117.914 118.700 -0.343 0.000 2.346 30 N HA 0.297 5.039 4.740 0.002 0.000 0.289 30 N C 0.924 176.225 175.510 -0.349 0.000 1.027 30 N CA -0.712 52.072 53.050 -0.443 0.000 0.864 30 N CB 0.582 38.982 38.487 -0.145 0.000 1.370 30 N HN -0.155 nan 8.380 nan 0.000 0.481 31 F N 0.595 120.484 119.950 -0.103 0.000 2.079 31 F HA -0.224 4.304 4.527 0.002 0.000 0.296 31 F C 0.879 176.535 175.800 -0.240 0.000 1.084 31 F CA 1.185 59.048 58.000 -0.228 0.000 1.236 31 F CB -0.765 37.992 39.000 -0.406 0.000 0.984 31 F HN 0.403 nan 8.300 nan 0.000 0.488 32 F N 0.720 120.768 119.950 0.162 0.000 2.518 32 F HA 0.319 4.848 4.527 0.003 0.000 0.359 32 F C 0.327 176.168 175.800 0.068 0.000 1.118 32 F CA -0.323 57.736 58.000 0.098 0.000 1.287 32 F CB 0.184 39.226 39.000 0.070 0.000 1.132 32 F HN -0.137 nan 8.300 nan 0.000 0.587 33 E N 0.689 121.046 120.200 0.262 0.000 2.299 33 E HA 0.787 5.138 4.350 0.002 0.000 0.265 33 E C -1.332 175.359 176.600 0.151 0.000 0.911 33 E CA -0.795 55.710 56.400 0.175 0.000 0.789 33 E CB 2.359 32.140 29.700 0.134 0.000 1.246 33 E HN 0.235 nan 8.360 nan 0.000 0.427 34 V N 1.745 121.734 119.914 0.125 0.000 2.733 34 V HA 0.120 4.241 4.120 0.002 0.000 0.306 34 V C 1.136 177.286 176.094 0.093 0.000 1.084 34 V CA -0.275 62.079 62.300 0.090 0.000 0.905 34 V CB 1.776 33.631 31.823 0.052 0.000 1.010 34 V HN 0.917 nan 8.190 nan 0.000 0.424 35 S N 3.219 118.961 115.700 0.070 0.000 2.406 35 S HA -0.186 4.286 4.470 0.002 0.000 0.242 35 S C 1.130 175.766 174.600 0.060 0.000 1.079 35 S CA 1.804 60.041 58.200 0.062 0.000 1.133 35 S CB -0.555 62.671 63.200 0.043 0.000 1.005 35 S HN 1.504 nan 8.310 nan 0.000 0.443 36 S N 1.229 116.968 115.700 0.063 0.000 2.422 36 S HA 0.618 5.089 4.470 0.002 0.000 0.283 36 S C -0.374 174.281 174.600 0.091 0.000 1.163 36 S CA -0.539 57.698 58.200 0.061 0.000 1.054 36 S CB 0.596 63.834 63.200 0.063 0.000 0.967 36 S HN 0.465 nan 8.310 nan 0.000 0.499 37 T N 2.942 117.465 114.554 -0.052 0.000 2.957 37 T HA 0.413 4.764 4.350 0.002 0.000 0.336 37 T C -1.274 173.192 174.700 -0.391 0.000 1.462 37 T CA -1.013 60.906 62.100 -0.301 0.000 1.073 37 T CB 1.625 70.305 68.868 -0.312 0.000 1.319 37 T HN 0.678 nan 8.240 nan 0.000 0.485 38 K N 0.784 120.836 120.400 -0.580 0.000 2.328 38 K HA 0.667 4.988 4.320 0.002 0.000 0.246 38 K C -1.491 174.638 176.600 -0.786 0.000 0.955 38 K CA -0.844 55.123 56.287 -0.534 0.000 0.817 38 K CB 2.333 34.644 32.500 -0.315 0.000 1.208 38 K HN 0.498 nan 8.250 nan 0.000 0.432 39 W N 1.825 122.891 121.300 -0.389 0.000 2.781 39 W HA 0.401 5.063 4.660 0.003 0.000 0.333 39 W C -1.101 175.182 176.519 -0.394 0.000 1.047 39 W CA -0.589 56.635 57.345 -0.201 0.000 1.236 39 W CB 1.123 30.548 29.460 -0.058 0.000 1.394 39 W HN 0.370 nan 8.180 nan 0.000 0.466 40 F N 2.701 122.836 119.950 0.308 0.000 2.434 40 F HA 0.174 4.703 4.527 0.002 0.000 0.367 40 F C 0.151 176.017 175.800 0.109 0.000 1.093 40 F CA -1.006 57.091 58.000 0.161 0.000 1.085 40 F CB 0.500 39.549 39.000 0.081 0.000 1.322 40 F HN 0.268 nan 8.300 nan 0.000 0.452 41 H N 3.819 122.895 119.070 0.010 0.000 2.846 41 H HA 0.281 4.838 4.556 0.002 0.000 0.278 41 H C 0.233 175.453 175.328 -0.181 0.000 1.117 41 H CA -0.622 55.219 56.048 -0.344 0.000 1.406 41 H CB 0.106 29.628 29.762 -0.401 0.000 1.445 41 H HN 0.588 nan 8.280 nan 0.000 0.469 42 N N 3.657 122.158 118.700 -0.331 0.000 2.776 42 N HA -0.186 4.555 4.740 0.002 0.000 0.249 42 N C 1.142 176.601 175.510 -0.085 0.000 1.111 42 N CA 1.558 54.455 53.050 -0.255 0.000 0.711 42 N CB -1.309 36.910 38.487 -0.446 0.000 1.065 42 N HN 1.016 nan 8.380 nan 0.000 0.556 43 G N -2.531 106.287 108.800 0.031 0.000 2.417 43 G HA2 -0.343 3.618 3.960 0.002 0.000 0.233 43 G HA3 -0.343 3.618 3.960 0.002 0.000 0.233 43 G C 0.202 175.224 174.900 0.204 0.000 1.103 43 G CA 0.378 45.533 45.100 0.092 0.000 0.647 43 G HN 0.663 nan 8.290 nan 0.000 0.512 44 S N 1.708 117.472 115.700 0.108 0.000 2.510 44 S HA 0.492 4.964 4.470 0.002 0.000 0.279 44 S C 0.354 175.027 174.600 0.122 0.000 1.284 44 S CA -0.263 58.000 58.200 0.104 0.000 1.059 44 S CB 1.689 64.904 63.200 0.026 0.000 0.901 44 S HN 0.950 nan 8.310 nan 0.000 0.491 45 L N 3.581 124.850 121.223 0.076 0.000 2.485 45 L HA 0.224 4.566 4.340 0.002 0.000 0.275 45 L C 0.571 177.384 176.870 -0.095 0.000 1.207 45 L CA 0.739 55.478 54.840 -0.168 0.000 0.855 45 L CB 0.717 42.671 42.059 -0.175 0.000 1.114 45 L HN 0.645 nan 8.230 nan 0.000 0.485 46 S N 2.279 117.909 115.700 -0.116 0.000 2.713 46 S HA 0.344 4.815 4.470 0.002 0.000 0.283 46 S C 0.747 175.343 174.600 -0.007 0.000 1.161 46 S CA -0.340 57.860 58.200 0.001 0.000 0.999 46 S CB 0.841 64.097 63.200 0.093 0.000 1.039 46 S HN 0.795 nan 8.310 nan 0.000 0.548 47 E N 0.154 120.363 120.200 0.015 0.000 2.442 47 E HA 0.078 4.429 4.350 0.002 0.000 0.195 47 E C -0.112 176.509 176.600 0.035 0.000 1.030 47 E CA 0.019 56.426 56.400 0.012 0.000 0.869 47 E CB 0.247 29.950 29.700 0.006 0.000 0.857 47 E HN 0.550 nan 8.360 nan 0.000 0.505 48 E N 0.807 121.050 120.200 0.072 0.000 2.349 48 E HA 0.031 4.382 4.350 0.002 0.000 0.265 48 E C 0.709 177.427 176.600 0.196 0.000 1.064 48 E CA 0.289 56.755 56.400 0.110 0.000 0.886 48 E CB 0.998 30.737 29.700 0.066 0.000 1.036 48 E HN 0.036 nan 8.360 nan 0.000 0.413 49 T N 0.458 115.104 114.554 0.154 0.000 2.964 49 T HA 0.192 4.543 4.350 0.002 0.000 0.250 49 T C 0.760 175.556 174.700 0.159 0.000 0.982 49 T CA -0.384 61.788 62.100 0.119 0.000 0.959 49 T CB -0.235 68.667 68.868 0.055 0.000 1.141 49 T HN 0.345 nan 8.240 nan 0.000 0.494 50 N N 2.706 121.512 118.700 0.176 0.000 2.283 50 N HA -0.027 4.715 4.740 0.002 0.000 0.236 50 N C 1.549 177.238 175.510 0.300 0.000 1.252 50 N CA 0.899 54.056 53.050 0.177 0.000 0.856 50 N CB 1.321 39.882 38.487 0.125 0.000 1.099 50 N HN 0.521 nan 8.380 nan 0.000 0.444 51 S N 0.078 115.922 115.700 0.239 0.000 2.474 51 S HA -0.005 4.466 4.470 0.002 0.000 0.235 51 S C 0.506 175.371 174.600 0.441 0.000 0.997 51 S CA 0.218 58.596 58.200 0.297 0.000 0.949 51 S CB 0.150 63.477 63.200 0.210 0.000 0.766 51 S HN 0.362 nan 8.310 nan 0.000 0.517 52 S N 2.385 118.240 115.700 0.259 0.000 2.448 52 S HA 0.551 5.022 4.470 0.002 0.000 0.320 52 S C -0.872 173.695 174.600 -0.055 0.000 1.071 52 S CA -0.732 57.528 58.200 0.100 0.000 1.113 52 S CB 1.203 64.419 63.200 0.027 0.000 0.972 52 S HN 0.469 nan 8.310 nan 0.000 0.465 53 L N 5.339 126.352 121.223 -0.350 0.000 2.270 53 L HA 0.489 4.830 4.340 0.002 0.000 0.286 53 L C -0.237 176.365 176.870 -0.446 0.000 1.059 53 L CA -0.268 54.221 54.840 -0.585 0.000 0.839 53 L CB -0.243 40.984 42.059 -1.386 0.000 1.221 53 L HN 0.388 nan 8.230 nan 0.000 0.431 54 N N 5.401 123.933 118.700 -0.281 0.000 2.424 54 N HA 0.435 5.176 4.740 0.002 0.000 0.257 54 N C -0.743 174.624 175.510 -0.239 0.000 1.250 54 N CA -0.020 52.891 53.050 -0.232 0.000 0.946 54 N CB 1.528 39.922 38.487 -0.155 0.000 1.175 54 N HN 0.587 nan 8.380 nan 0.000 0.477 55 I N 1.369 121.812 120.570 -0.211 0.000 2.548 55 I HA 0.218 4.390 4.170 0.002 0.000 0.287 55 I C -0.177 175.853 176.117 -0.143 0.000 1.103 55 I CA -0.639 60.547 61.300 -0.189 0.000 1.049 55 I CB 1.837 39.700 38.000 -0.228 0.000 1.232 55 I HN 0.064 nan 8.210 nan 0.000 0.429 56 V N 3.985 123.829 119.914 -0.118 0.000 3.438 56 V HA 0.334 4.456 4.120 0.002 0.000 0.298 56 V C 0.418 176.455 176.094 -0.095 0.000 1.148 56 V CA -1.070 61.170 62.300 -0.099 0.000 0.994 56 V CB 1.053 32.824 31.823 -0.085 0.000 1.236 56 V HN 0.715 nan 8.190 nan 0.000 0.455 57 N N 1.989 120.635 118.700 -0.090 0.000 2.822 57 N HA -0.149 4.592 4.740 0.002 0.000 0.307 57 N C 0.139 175.592 175.510 -0.095 0.000 1.153 57 N CA 0.874 53.867 53.050 -0.095 0.000 0.852 57 N CB -0.712 37.721 38.487 -0.089 0.000 1.039 57 N HN 0.928 nan 8.380 nan 0.000 0.597 58 A N 2.661 125.427 122.820 -0.089 0.000 2.546 58 A HA 0.113 4.434 4.320 0.002 0.000 0.243 58 A C 0.700 178.230 177.584 -0.089 0.000 1.063 58 A CA 0.271 52.265 52.037 -0.070 0.000 0.757 58 A CB 0.392 19.369 19.000 -0.038 0.000 0.991 58 A HN 0.510 nan 8.150 nan 0.000 0.503 59 K N 1.748 122.102 120.400 -0.076 0.000 2.221 59 K HA 0.465 4.786 4.320 0.002 0.000 0.243 59 K C 0.116 176.720 176.600 0.005 0.000 0.968 59 K CA -0.662 55.543 56.287 -0.137 0.000 0.846 59 K CB 1.289 33.731 32.500 -0.096 0.000 1.141 59 K HN 0.615 nan 8.250 nan 0.000 0.434 60 F N 1.345 121.305 119.950 0.017 0.000 2.147 60 F HA -0.273 4.256 4.527 0.002 0.000 0.301 60 F C 1.636 177.448 175.800 0.019 0.000 1.084 60 F CA 0.903 58.908 58.000 0.009 0.000 1.268 60 F CB -0.006 38.999 39.000 0.008 0.000 1.009 60 F HN 0.623 nan 8.300 nan 0.000 0.486 61 E N 0.215 120.543 120.200 0.214 0.000 2.265 61 E HA -0.177 4.174 4.350 0.002 0.000 0.196 61 E C 1.416 178.140 176.600 0.207 0.000 0.996 61 E CA 1.121 57.621 56.400 0.168 0.000 0.832 61 E CB -0.491 29.282 29.700 0.121 0.000 0.756 61 E HN 0.383 nan 8.360 nan 0.000 0.491 62 D N 0.143 120.628 120.400 0.141 0.000 2.269 62 D HA -0.010 4.631 4.640 0.002 0.000 0.208 62 D C 0.182 176.585 176.300 0.173 0.000 0.963 62 D CA 0.406 54.461 54.000 0.092 0.000 0.864 62 D CB -0.105 40.700 40.800 0.009 0.000 0.936 62 D HN -0.020 nan 8.370 nan 0.000 0.505 63 S N -0.001 115.781 115.700 0.136 0.000 2.558 63 S HA 0.432 4.903 4.470 0.002 0.000 0.288 63 S C 0.754 175.396 174.600 0.070 0.000 1.318 63 S CA 0.306 58.520 58.200 0.023 0.000 1.056 63 S CB 1.252 64.444 63.200 -0.014 0.000 0.853 63 S HN 0.449 nan 8.310 nan 0.000 0.505 64 G N 1.481 110.174 108.800 -0.179 0.000 2.327 64 G HA2 0.284 4.245 3.960 0.002 0.000 0.291 64 G HA3 0.284 4.245 3.960 0.002 0.000 0.291 64 G C -1.818 173.060 174.900 -0.037 0.000 1.290 64 G CA -0.877 44.182 45.100 -0.068 0.000 0.857 64 G HN 0.618 nan 8.290 nan 0.000 0.520 65 E N -0.266 120.013 120.200 0.132 0.000 2.156 65 E HA 0.628 4.980 4.350 0.002 0.000 0.279 65 E C -1.348 175.346 176.600 0.157 0.000 0.965 65 E CA -0.587 55.971 56.400 0.262 0.000 0.789 65 E CB 0.939 30.774 29.700 0.225 0.000 1.098 65 E HN 0.384 nan 8.360 nan 0.000 0.397 66 Y N 2.642 123.073 120.300 0.218 0.000 2.524 66 Y HA 0.452 5.003 4.550 0.002 0.000 0.344 66 Y C -0.225 175.842 175.900 0.279 0.000 1.012 66 Y CA -0.739 57.520 58.100 0.264 0.000 1.068 66 Y CB 2.017 40.590 38.460 0.187 0.000 1.249 66 Y HN 0.454 nan 8.280 nan 0.000 0.468 67 K N 0.094 120.826 120.400 0.553 0.000 2.587 67 K HA 0.786 5.107 4.320 0.002 0.000 0.276 67 K C -1.666 175.169 176.600 0.392 0.000 0.956 67 K CA -0.873 55.652 56.287 0.396 0.000 0.857 67 K CB 1.267 33.898 32.500 0.217 0.000 1.431 67 K HN 0.762 nan 8.250 nan 0.000 0.420 68 c N -0.764 117.863 118.600 0.044 0.000 2.848 68 c HA 0.839 5.410 4.570 0.002 0.000 0.317 68 c C -0.851 173.083 174.090 -0.260 0.000 1.260 68 c CA -0.440 55.644 56.329 -0.409 0.000 1.656 68 c CB 1.503 43.268 42.510 -1.242 0.000 2.174 68 c HN 1.061 nan 8.230 nan 0.000 0.479 69 Q N 0.201 119.786 119.800 -0.359 0.000 2.534 69 Q HA 0.501 4.843 4.340 0.002 0.000 0.290 69 Q C -1.489 174.256 176.000 -0.425 0.000 0.991 69 Q CA -0.457 55.199 55.803 -0.245 0.000 0.783 69 Q CB 1.908 30.645 28.738 -0.002 0.000 1.470 69 Q HN 0.973 nan 8.270 nan 0.000 0.406 70 H N 0.553 119.586 119.070 -0.061 0.000 2.915 70 H HA 0.161 4.719 4.556 0.002 0.000 0.298 70 H C 0.134 175.444 175.328 -0.029 0.000 1.516 70 H CA -0.486 55.527 56.048 -0.058 0.000 1.480 70 H CB 1.314 31.044 29.762 -0.053 0.000 1.847 70 H HN 0.669 nan 8.280 nan 0.000 0.806 71 Q N 0.586 120.471 119.800 0.142 0.000 2.002 71 Q HA -0.161 4.180 4.340 0.002 0.000 0.204 71 Q C 0.681 176.710 176.000 0.050 0.000 0.988 71 Q CA 1.723 57.565 55.803 0.066 0.000 0.843 71 Q CB 0.142 28.905 28.738 0.043 0.000 0.908 71 Q HN 0.545 nan 8.270 nan 0.000 0.420 72 Q N 0.080 119.908 119.800 0.048 0.000 2.851 72 Q HA 0.475 4.816 4.340 0.002 0.000 0.331 72 Q C -1.744 174.276 176.000 0.033 0.000 0.979 72 Q CA -0.432 55.388 55.803 0.029 0.000 0.955 72 Q CB 0.577 29.322 28.738 0.011 0.000 1.298 72 Q HN 0.068 nan 8.270 nan 0.000 0.432 73 V N 0.515 120.457 119.914 0.047 0.000 3.178 73 V HA 0.408 4.529 4.120 0.002 0.000 0.302 73 V C -0.736 175.371 176.094 0.021 0.000 1.262 73 V CA -1.296 61.030 62.300 0.044 0.000 1.030 73 V CB 2.447 34.325 31.823 0.093 0.000 1.074 73 V HN 0.456 nan 8.190 nan 0.000 0.438 74 N N 1.943 120.647 118.700 0.008 0.000 2.518 74 N HA 0.299 5.041 4.740 0.002 0.000 0.283 74 N C -0.107 175.388 175.510 -0.025 0.000 1.119 74 N CA -0.498 52.543 53.050 -0.015 0.000 0.983 74 N CB 0.602 39.080 38.487 -0.016 0.000 1.139 74 N HN 0.861 nan 8.380 nan 0.000 0.465 75 E N -0.277 119.888 120.200 -0.059 0.000 2.459 75 E HA 0.058 4.409 4.350 0.002 0.000 0.264 75 E C -0.122 176.453 176.600 -0.041 0.000 1.055 75 E CA -0.202 56.154 56.400 -0.074 0.000 0.957 75 E CB 0.139 29.738 29.700 -0.168 0.000 0.952 75 E HN 0.573 nan 8.360 nan 0.000 0.448 76 S N 1.948 117.635 115.700 -0.021 0.000 2.600 76 S HA 0.051 4.522 4.470 0.002 0.000 0.265 76 S C 0.197 174.814 174.600 0.029 0.000 1.325 76 S CA -0.938 57.270 58.200 0.012 0.000 1.002 76 S CB 0.827 64.045 63.200 0.030 0.000 0.921 76 S HN 0.493 nan 8.310 nan 0.000 0.554 77 E N 2.263 122.487 120.200 0.039 0.000 2.351 77 E HA 0.236 4.588 4.350 0.002 0.000 0.266 77 E C -2.117 174.532 176.600 0.082 0.000 1.031 77 E CA -1.690 54.738 56.400 0.047 0.000 0.911 77 E CB -0.242 29.484 29.700 0.043 0.000 0.986 77 E HN 0.455 nan 8.360 nan 0.000 0.446 78 P HA -0.089 nan 4.420 nan 0.000 0.268 78 P C -0.661 176.740 177.300 0.168 0.000 1.189 78 P CA 0.232 63.419 63.100 0.145 0.000 0.771 78 P CB 0.535 32.310 31.700 0.126 0.000 0.822 79 V N 2.672 122.722 119.914 0.227 0.000 2.686 79 V HA 0.258 4.380 4.120 0.002 0.000 0.306 79 V C -0.979 175.293 176.094 0.296 0.000 1.065 79 V CA -0.586 61.844 62.300 0.217 0.000 0.894 79 V CB 1.623 33.543 31.823 0.161 0.000 1.004 79 V HN 0.378 nan 8.190 nan 0.000 0.424 80 Y N 5.118 125.508 120.300 0.150 0.000 2.320 80 Y HA 0.724 5.275 4.550 0.002 0.000 0.334 80 Y C -0.567 175.428 175.900 0.159 0.000 1.055 80 Y CA -0.692 57.509 58.100 0.169 0.000 1.143 80 Y CB 1.657 40.189 38.460 0.120 0.000 1.193 80 Y HN 0.600 nan 8.280 nan 0.000 0.477 81 L N 5.941 126.940 121.223 -0.373 0.000 2.341 81 L HA 0.527 4.868 4.340 0.002 0.000 0.278 81 L C -1.150 175.493 176.870 -0.380 0.000 1.005 81 L CA -0.402 54.304 54.840 -0.224 0.000 0.818 81 L CB 1.665 43.641 42.059 -0.138 0.000 1.259 81 L HN 0.735 nan 8.230 nan 0.000 0.418 82 E N 3.353 123.498 120.200 -0.092 0.000 2.210 82 E HA 0.571 4.922 4.350 0.002 0.000 0.266 82 E C -1.683 174.903 176.600 -0.023 0.000 0.883 82 E CA -0.785 55.568 56.400 -0.078 0.000 0.761 82 E CB 2.100 31.853 29.700 0.088 0.000 1.156 82 E HN 0.510 nan 8.360 nan 0.000 0.412 83 V N 4.865 124.707 119.914 -0.120 0.000 2.472 83 V HA 0.475 4.597 4.120 0.002 0.000 0.290 83 V C -0.681 175.356 176.094 -0.096 0.000 1.037 83 V CA -0.342 61.995 62.300 0.062 0.000 0.908 83 V CB 0.788 32.737 31.823 0.210 0.000 0.985 83 V HN 0.537 nan 8.190 nan 0.000 0.454 84 F N 1.531 121.650 119.950 0.282 0.000 2.611 84 F HA 0.674 5.202 4.527 0.002 0.000 0.324 84 F C 0.328 176.531 175.800 0.672 0.000 1.061 84 F CA -0.744 57.470 58.000 0.357 0.000 0.954 84 F CB 2.202 41.339 39.000 0.229 0.000 1.301 84 F HN 0.346 nan 8.300 nan 0.000 0.482 85 S N 1.539 117.705 115.700 0.776 0.000 2.774 85 S HA 0.567 5.039 4.470 0.002 0.000 0.297 85 S C -1.699 173.112 174.600 0.351 0.000 1.143 85 S CA -0.264 58.322 58.200 0.644 0.000 1.090 85 S CB 0.297 63.759 63.200 0.436 0.000 1.019 85 S HN 0.728 nan 8.310 nan 0.000 0.482 86 D N 2.382 122.964 120.400 0.303 0.000 2.807 86 D HA 0.121 4.763 4.640 0.002 0.000 0.279 86 D C 0.177 176.497 176.300 0.035 0.000 1.247 86 D CA -0.450 53.625 54.000 0.125 0.000 0.749 86 D CB 0.553 41.578 40.800 0.375 0.000 1.264 86 D HN 0.493 nan 8.370 nan 0.000 0.421 87 W N 0.694 121.975 121.300 -0.030 0.000 2.379 87 W HA 0.099 4.759 4.660 0.000 0.000 0.307 87 W C 0.703 177.282 176.519 0.099 0.000 1.200 87 W CA 0.725 57.979 57.345 -0.152 0.000 1.297 87 W CB 0.173 29.277 29.460 -0.594 0.000 1.140 87 W HN 0.172 nan 8.180 nan 0.000 0.507 88 L N 0.517 121.991 121.223 0.419 0.000 2.362 88 L HA 0.450 4.792 4.340 0.002 0.000 0.271 88 L C -0.940 176.081 176.870 0.251 0.000 1.002 88 L CA -1.024 54.020 54.840 0.341 0.000 0.818 88 L CB 2.061 44.248 42.059 0.214 0.000 1.298 88 L HN -0.336 nan 8.230 nan 0.000 0.420 89 L N 3.569 124.830 121.223 0.062 0.000 2.409 89 L HA 0.533 4.875 4.340 0.002 0.000 0.272 89 L C -1.238 175.487 176.870 -0.241 0.000 0.980 89 L CA -0.507 54.160 54.840 -0.288 0.000 0.826 89 L CB 1.887 43.423 42.059 -0.871 0.000 1.268 89 L HN 0.444 nan 8.230 nan 0.000 0.407 90 L N 4.769 125.861 121.223 -0.218 0.000 2.278 90 L HA 0.480 4.821 4.340 0.002 0.000 0.287 90 L C -0.415 176.309 176.870 -0.244 0.000 1.072 90 L CA 0.471 55.230 54.840 -0.134 0.000 0.819 90 L CB 0.691 42.752 42.059 0.003 0.000 1.176 90 L HN 0.713 nan 8.230 nan 0.000 0.435 91 Q N 4.086 123.675 119.800 -0.352 0.000 2.245 91 Q HA 0.799 5.141 4.340 0.002 0.000 0.256 91 Q C -0.904 174.894 176.000 -0.337 0.000 0.942 91 Q CA -0.799 54.729 55.803 -0.458 0.000 0.896 91 Q CB 1.975 30.142 28.738 -0.951 0.000 1.272 91 Q HN 0.834 nan 8.270 nan 0.000 0.442 92 A N 0.862 123.651 122.820 -0.051 0.000 2.386 92 A HA 0.447 4.768 4.320 0.002 0.000 0.311 92 A C 0.727 178.542 177.584 0.385 0.000 1.068 92 A CA -0.506 51.600 52.037 0.115 0.000 0.743 92 A CB 1.292 20.318 19.000 0.042 0.000 1.258 92 A HN 0.857 nan 8.150 nan 0.000 0.429 93 S N 1.394 117.370 115.700 0.460 0.000 2.353 93 S HA 0.212 4.683 4.470 0.002 0.000 0.222 93 S C 0.924 175.618 174.600 0.155 0.000 1.035 93 S CA 1.266 59.646 58.200 0.300 0.000 1.025 93 S CB -0.323 63.050 63.200 0.287 0.000 0.902 93 S HN 2.138 nan 8.310 nan 0.000 0.440 94 A N 0.158 123.058 122.820 0.133 0.000 2.449 94 A HA 0.666 4.987 4.320 0.002 0.000 0.302 94 A C 0.240 177.870 177.584 0.076 0.000 1.048 94 A CA -0.696 51.395 52.037 0.089 0.000 0.708 94 A CB 1.191 20.232 19.000 0.068 0.000 1.274 94 A HN 0.245 nan 8.150 nan 0.000 0.410 95 E N 0.126 120.372 120.200 0.077 0.000 2.385 95 E HA 0.137 4.488 4.350 0.002 0.000 0.194 95 E C -0.349 176.287 176.600 0.060 0.000 1.013 95 E CA 0.746 57.188 56.400 0.070 0.000 0.866 95 E CB 0.398 30.150 29.700 0.087 0.000 0.832 95 E HN 0.416 nan 8.360 nan 0.000 0.500 96 V N 1.376 121.324 119.914 0.056 0.000 2.709 96 V HA 0.382 4.503 4.120 0.002 0.000 0.308 96 V C -0.366 175.753 176.094 0.041 0.000 1.062 96 V CA -0.877 61.452 62.300 0.048 0.000 0.901 96 V CB 2.125 33.976 31.823 0.047 0.000 1.003 96 V HN -0.190 nan 8.190 nan 0.000 0.425 97 V N 3.774 123.709 119.914 0.035 0.000 3.049 97 V HA 0.509 4.630 4.120 0.002 0.000 0.309 97 V C -0.423 175.686 176.094 0.025 0.000 1.148 97 V CA -0.796 61.521 62.300 0.029 0.000 0.990 97 V CB 2.538 34.375 31.823 0.024 0.000 1.039 97 V HN 0.763 nan 8.190 nan 0.000 0.430 98 M N 2.081 121.694 119.600 0.021 0.000 2.185 98 M HA 0.298 4.779 4.480 0.002 0.000 0.357 98 M C 0.388 176.697 176.300 0.015 0.000 1.260 98 M CA 0.145 55.456 55.300 0.018 0.000 1.124 98 M CB 0.273 32.883 32.600 0.017 0.000 1.600 98 M HN 0.837 nan 8.290 nan 0.000 0.467 99 E N 1.153 121.362 120.200 0.014 0.000 2.765 99 E HA 0.053 4.404 4.350 0.002 0.000 0.256 99 E C 1.010 177.614 176.600 0.008 0.000 0.935 99 E CA 1.274 57.681 56.400 0.011 0.000 0.954 99 E CB 0.299 30.006 29.700 0.012 0.000 0.908 99 E HN 0.932 nan 8.360 nan 0.000 0.500 100 G N 3.310 112.112 108.800 0.003 0.000 2.238 100 G HA2 -0.204 3.758 3.960 0.002 0.000 0.217 100 G HA3 -0.204 3.758 3.960 0.002 0.000 0.217 100 G C 0.187 175.087 174.900 -0.000 0.000 0.996 100 G CA -0.058 45.042 45.100 0.001 0.000 0.632 100 G HN 0.507 nan 8.290 nan 0.000 0.503 101 Q N 1.187 120.988 119.800 0.002 0.000 2.237 101 Q HA 0.518 4.859 4.340 0.002 0.000 0.219 101 Q C -2.218 173.776 176.000 -0.011 0.000 0.999 101 Q CA -1.526 54.281 55.803 0.007 0.000 0.959 101 Q CB 0.994 29.743 28.738 0.018 0.000 1.173 101 Q HN 0.393 nan 8.270 nan 0.000 0.527 102 P HA 0.317 nan 4.420 nan 0.000 0.281 102 P C -1.092 176.172 177.300 -0.060 0.000 1.249 102 P CA -0.526 62.540 63.100 -0.056 0.000 0.810 102 P CB 1.039 32.777 31.700 0.064 0.000 1.008 103 L N 3.035 124.103 121.223 -0.257 0.000 2.438 103 L HA 0.575 4.916 4.340 0.002 0.000 0.270 103 L C -1.759 174.899 176.870 -0.352 0.000 0.972 103 L CA -0.588 54.156 54.840 -0.160 0.000 0.831 103 L CB 1.113 43.089 42.059 -0.139 0.000 1.273 103 L HN 0.127 nan 8.230 nan 0.000 0.405 104 F N 5.491 125.441 119.950 0.001 0.000 2.493 104 F HA 0.648 5.176 4.527 0.002 0.000 0.329 104 F C -0.458 175.337 175.800 -0.007 0.000 1.126 104 F CA -0.570 57.446 58.000 0.026 0.000 0.937 104 F CB 1.676 40.767 39.000 0.151 0.000 1.146 104 F HN 0.209 nan 8.300 nan 0.000 0.442 105 L N 3.781 124.992 121.223 -0.020 0.000 2.334 105 L HA 0.704 5.046 4.340 0.002 0.000 0.276 105 L C -0.387 176.363 176.870 -0.199 0.000 1.014 105 L CA -0.936 53.802 54.840 -0.170 0.000 0.815 105 L CB 2.404 44.275 42.059 -0.314 0.000 1.268 105 L HN 0.601 nan 8.230 nan 0.000 0.428 106 R N 1.658 121.995 120.500 -0.271 0.000 2.533 106 R HA 0.365 4.706 4.340 0.002 0.000 0.288 106 R C -1.641 174.600 176.300 -0.098 0.000 1.039 106 R CA -0.488 55.468 56.100 -0.240 0.000 0.909 106 R CB 1.967 31.881 30.300 -0.644 0.000 1.195 106 R HN 0.741 nan 8.270 nan 0.000 0.438 107 c N 4.722 123.386 118.600 0.106 0.000 2.322 107 c HA 0.352 4.923 4.570 0.002 0.000 0.343 107 c C -0.333 173.758 174.090 0.003 0.000 1.190 107 c CA -0.198 56.141 56.329 0.016 0.000 1.704 107 c CB -0.995 41.432 42.510 -0.138 0.000 2.293 107 c HN 0.792 nan 8.230 nan 0.000 0.523 108 H N 2.995 121.976 119.070 -0.149 0.000 2.488 108 H HA 0.566 5.124 4.556 0.003 0.000 0.322 108 H C 0.417 175.809 175.328 0.107 0.000 1.078 108 H CA 0.602 56.587 56.048 -0.105 0.000 1.260 108 H CB 1.223 30.828 29.762 -0.260 0.000 1.425 108 H HN 0.805 nan 8.280 nan 0.000 0.471 109 G N 4.107 112.753 108.800 -0.256 0.000 2.425 109 G HA2 0.108 4.070 3.960 0.002 0.000 0.302 109 G HA3 0.108 4.070 3.960 0.002 0.000 0.302 109 G C -0.634 174.128 174.900 -0.230 0.000 1.159 109 G CA -0.855 44.188 45.100 -0.095 0.000 0.865 109 G HN 0.673 nan 8.290 nan 0.000 0.515 110 W N 2.134 123.198 121.300 -0.393 0.000 2.187 110 W HA 0.070 4.730 4.660 0.001 0.000 0.348 110 W C 0.899 176.846 176.519 -0.955 0.000 1.282 110 W CA 0.106 56.871 57.345 -0.967 0.000 1.271 110 W CB 0.162 29.047 29.460 -0.959 0.000 1.170 110 W HN 0.770 nan 8.180 nan 0.000 0.583 111 R N 2.916 122.375 120.500 -1.735 0.000 3.891 111 R HA -0.365 3.976 4.340 0.002 0.000 0.297 111 R C 0.829 176.651 176.300 -0.797 0.000 1.226 111 R CA 1.264 56.590 56.100 -1.288 0.000 0.848 111 R CB -1.630 27.815 30.300 -1.425 0.000 1.224 111 R HN 0.677 nan 8.270 nan 0.000 0.530 112 N N -1.584 116.759 118.700 -0.595 0.000 2.782 112 N HA -0.186 4.555 4.740 0.002 0.000 0.251 112 N C -0.025 175.386 175.510 -0.165 0.000 1.101 112 N CA 1.417 54.286 53.050 -0.301 0.000 0.764 112 N CB -0.716 37.688 38.487 -0.137 0.000 1.122 112 N HN 0.352 nan 8.380 nan 0.000 0.561 113 W N 0.855 122.021 121.300 -0.223 0.000 1.645 113 W HA 0.207 4.869 4.660 0.003 0.000 0.351 113 W C 1.082 177.432 176.519 -0.281 0.000 1.568 113 W CA 0.354 57.545 57.345 -0.255 0.000 1.739 113 W CB -0.281 28.946 29.460 -0.389 0.000 1.441 113 W HN 0.032 nan 8.180 nan 0.000 0.759 114 D N -0.228 120.125 120.400 -0.079 0.000 2.185 114 D HA 0.398 5.040 4.640 0.002 0.000 0.247 114 D C -0.823 175.221 176.300 -0.426 0.000 1.027 114 D CA -0.314 53.518 54.000 -0.279 0.000 0.861 114 D CB 2.337 42.953 40.800 -0.306 0.000 1.202 114 D HN -0.196 nan 8.370 nan 0.000 0.453 115 V N 2.291 121.894 119.914 -0.519 0.000 2.769 115 V HA 0.470 4.591 4.120 0.002 0.000 0.312 115 V C -0.894 174.797 176.094 -0.671 0.000 1.061 115 V CA -0.728 61.319 62.300 -0.422 0.000 0.931 115 V CB 1.445 33.150 31.823 -0.197 0.000 1.010 115 V HN 0.460 nan 8.190 nan 0.000 0.433 116 Y N 0.448 120.640 120.300 -0.180 0.000 2.633 116 Y HA 0.514 5.065 4.550 0.002 0.000 0.339 116 Y C 0.554 176.291 175.900 -0.271 0.000 1.045 116 Y CA -1.415 56.467 58.100 -0.363 0.000 1.098 116 Y CB 1.438 39.568 38.460 -0.551 0.000 1.296 116 Y HN 0.535 nan 8.280 nan 0.000 0.494 117 K N 0.552 120.842 120.400 -0.183 0.000 3.451 117 K HA -0.146 4.175 4.320 0.002 0.000 0.273 117 K C -1.252 175.369 176.600 0.034 0.000 0.944 117 K CA 0.053 56.353 56.287 0.022 0.000 0.734 117 K CB -1.134 31.477 32.500 0.185 0.000 1.437 117 K HN 0.314 nan 8.250 nan 0.000 0.454 118 V N 2.050 121.908 119.914 -0.093 0.000 2.546 118 V HA 0.409 4.530 4.120 0.002 0.000 0.284 118 V C 0.548 176.648 176.094 0.010 0.000 1.050 118 V CA -0.159 62.112 62.300 -0.049 0.000 0.981 118 V CB 1.269 33.033 31.823 -0.097 0.000 0.990 118 V HN 0.225 nan 8.190 nan 0.000 0.474 119 I N 4.957 125.557 120.570 0.049 0.000 2.512 119 I HA 0.384 4.556 4.170 0.002 0.000 0.287 119 I C -1.282 174.866 176.117 0.052 0.000 1.069 119 I CA -0.580 60.791 61.300 0.118 0.000 1.056 119 I CB 1.879 40.010 38.000 0.219 0.000 1.229 119 I HN 0.450 nan 8.210 nan 0.000 0.429 120 Y N 5.019 125.400 120.300 0.135 0.000 2.310 120 Y HA 0.464 5.015 4.550 0.002 0.000 0.326 120 Y C -0.596 175.300 175.900 -0.006 0.000 1.151 120 Y CA -0.072 58.121 58.100 0.155 0.000 1.195 120 Y CB 1.018 39.583 38.460 0.176 0.000 1.210 120 Y HN 0.317 nan 8.280 nan 0.000 0.483 121 Y N 1.646 121.872 120.300 -0.124 0.000 2.446 121 Y HA 0.444 4.995 4.550 0.002 0.000 0.345 121 Y C -0.253 175.424 175.900 -0.371 0.000 0.984 121 Y CA -1.641 56.237 58.100 -0.370 0.000 1.058 121 Y CB 1.962 39.851 38.460 -0.952 0.000 1.220 121 Y HN 0.356 nan 8.280 nan 0.000 0.455 122 K N 2.770 123.031 120.400 -0.233 0.000 2.535 122 K HA 0.258 4.579 4.320 0.002 0.000 0.253 122 K C -1.164 175.292 176.600 -0.240 0.000 0.953 122 K CA -0.358 55.640 56.287 -0.481 0.000 0.863 122 K CB 0.670 32.765 32.500 -0.676 0.000 1.111 122 K HN 0.777 nan 8.250 nan 0.000 0.431 123 D N 3.511 123.816 120.400 -0.157 0.000 2.723 123 D HA -0.176 4.466 4.640 0.002 0.000 0.236 123 D C 0.664 176.982 176.300 0.029 0.000 1.138 123 D CA 1.746 55.723 54.000 -0.039 0.000 0.676 123 D CB -1.034 39.729 40.800 -0.061 0.000 1.069 123 D HN 1.121 nan 8.370 nan 0.000 0.430 124 G N -0.758 108.102 108.800 0.100 0.000 2.212 124 G HA2 -0.343 3.618 3.960 0.002 0.000 0.266 124 G HA3 -0.343 3.618 3.960 0.002 0.000 0.266 124 G C 0.141 175.155 174.900 0.189 0.000 0.978 124 G CA 0.700 45.912 45.100 0.186 0.000 0.632 124 G HN 0.438 nan 8.290 nan 0.000 0.537 125 E N 0.638 120.881 120.200 0.073 0.000 2.231 125 E HA 0.614 4.965 4.350 0.002 0.000 0.277 125 E C 0.715 177.231 176.600 -0.140 0.000 0.999 125 E CA 0.148 56.547 56.400 -0.002 0.000 0.827 125 E CB 1.555 31.227 29.700 -0.046 0.000 1.101 125 E HN 0.654 nan 8.360 nan 0.000 0.393 126 A N 2.442 125.105 122.820 -0.263 0.000 2.425 126 A HA 0.163 4.484 4.320 0.002 0.000 0.242 126 A C 0.452 177.858 177.584 -0.295 0.000 1.077 126 A CA 0.031 51.737 52.037 -0.552 0.000 0.781 126 A CB 0.317 19.087 19.000 -0.383 0.000 1.020 126 A HN 0.549 nan 8.150 nan 0.000 0.494 127 L N -0.102 120.973 121.223 -0.246 0.000 2.658 127 L HA 0.412 4.753 4.340 0.002 0.000 0.201 127 L C 0.009 176.879 176.870 -0.000 0.000 1.050 127 L CA 1.189 55.985 54.840 -0.073 0.000 0.893 127 L CB 0.140 42.202 42.059 0.004 0.000 1.503 127 L HN 0.619 nan 8.230 nan 0.000 0.485 128 K N -0.692 119.758 120.400 0.083 0.000 2.508 128 K HA 0.419 4.740 4.320 0.002 0.000 0.260 128 K C -1.965 174.715 176.600 0.134 0.000 0.949 128 K CA -0.437 55.913 56.287 0.105 0.000 0.834 128 K CB 2.525 35.201 32.500 0.293 0.000 1.365 128 K HN -0.037 nan 8.250 nan 0.000 0.437 129 Y N 0.566 120.740 120.300 -0.210 0.000 2.433 129 Y HA 0.581 5.132 4.550 0.002 0.000 0.337 129 Y C -2.074 173.648 175.900 -0.296 0.000 1.026 129 Y CA -0.653 57.380 58.100 -0.112 0.000 1.037 129 Y CB 1.361 39.759 38.460 -0.103 0.000 1.245 129 Y HN 0.660 nan 8.280 nan 0.000 0.443 130 W N 5.019 125.785 121.300 -0.890 0.000 3.083 130 W HA 0.405 5.067 4.660 0.002 0.000 0.333 130 W C -0.478 175.674 176.519 -0.612 0.000 1.217 130 W CA -0.760 56.241 57.345 -0.573 0.000 1.170 130 W CB 0.665 30.025 29.460 -0.166 0.000 1.437 130 W HN 0.620 nan 8.180 nan 0.000 0.557 131 Y N 0.879 121.172 120.300 -0.012 0.000 2.256 131 Y HA 0.128 4.679 4.550 0.001 0.000 0.267 131 Y C 1.017 177.043 175.900 0.209 0.000 1.069 131 Y CA 1.564 59.726 58.100 0.103 0.000 1.070 131 Y CB -0.149 38.418 38.460 0.177 0.000 1.020 131 Y HN 0.179 nan 8.280 nan 0.000 0.476 132 E N 2.662 123.069 120.200 0.345 0.000 2.344 132 E HA -0.001 4.350 4.350 0.002 0.000 0.270 132 E C -0.207 176.413 176.600 0.034 0.000 1.021 132 E CA -0.223 56.277 56.400 0.167 0.000 0.887 132 E CB 0.243 30.100 29.700 0.262 0.000 0.997 132 E HN 0.474 nan 8.360 nan 0.000 0.429 133 N N 2.855 121.486 118.700 -0.114 0.000 2.326 133 N HA -0.037 4.704 4.740 0.002 0.000 0.239 133 N C -0.452 174.971 175.510 -0.146 0.000 1.301 133 N CA 0.253 53.241 53.050 -0.103 0.000 0.909 133 N CB 0.964 39.373 38.487 -0.129 0.000 1.156 133 N HN 0.527 nan 8.380 nan 0.000 0.462 134 H N -1.378 117.462 119.070 -0.383 0.000 2.943 134 H HA 0.409 4.966 4.556 0.002 0.000 0.323 134 H C -1.374 173.823 175.328 -0.218 0.000 1.296 134 H CA -0.870 54.861 56.048 -0.528 0.000 1.155 134 H CB 1.024 29.941 29.762 -1.408 0.000 1.882 134 H HN 0.765 nan 8.280 nan 0.000 0.553 135 N N 1.961 120.177 118.700 -0.806 0.000 2.696 135 N HA 0.151 4.893 4.740 0.002 0.000 0.246 135 N C -0.738 174.567 175.510 -0.343 0.000 1.057 135 N CA -0.678 52.139 53.050 -0.388 0.000 0.867 135 N CB 0.250 38.582 38.487 -0.259 0.000 1.141 135 N HN 0.738 nan 8.380 nan 0.000 0.517 136 I N 1.154 121.546 120.570 -0.297 0.000 3.148 136 I HA -0.136 4.036 4.170 0.002 0.000 0.317 136 I C -0.303 175.705 176.117 -0.182 0.000 1.237 136 I CA 0.890 62.058 61.300 -0.220 0.000 1.423 136 I CB 0.170 37.853 38.000 -0.529 0.000 1.352 136 I HN 0.603 nan 8.210 nan 0.000 0.526 137 S N 7.611 123.246 115.700 -0.108 0.000 2.513 137 S HA 0.730 5.201 4.470 0.002 0.000 0.299 137 S C -0.705 173.712 174.600 -0.305 0.000 1.087 137 S CA -0.789 57.249 58.200 -0.270 0.000 1.012 137 S CB 1.205 64.334 63.200 -0.118 0.000 1.044 137 S HN 0.579 nan 8.310 nan 0.000 0.485 138 I N 3.806 124.070 120.570 -0.510 0.000 2.499 138 I HA 0.272 4.444 4.170 0.002 0.000 0.288 138 I C 1.233 177.141 176.117 -0.348 0.000 1.048 138 I CA -0.665 60.442 61.300 -0.321 0.000 1.062 138 I CB 2.493 40.354 38.000 -0.232 0.000 1.238 138 I HN 0.879 nan 8.210 nan 0.000 0.426 139 T N 1.788 116.227 114.554 -0.190 0.000 2.739 139 T HA -0.008 4.343 4.350 0.002 0.000 0.246 139 T C 0.786 175.437 174.700 -0.080 0.000 1.058 139 T CA 0.527 62.555 62.100 -0.121 0.000 1.184 139 T CB -0.230 68.606 68.868 -0.054 0.000 0.887 139 T HN 0.465 nan 8.240 nan 0.000 0.408 140 N N 1.998 120.667 118.700 -0.052 0.000 2.419 140 N HA 0.476 5.217 4.740 0.002 0.000 0.264 140 N C -1.023 174.465 175.510 -0.035 0.000 1.031 140 N CA -0.373 52.658 53.050 -0.031 0.000 0.951 140 N CB 1.074 39.551 38.487 -0.016 0.000 1.101 140 N HN 0.657 nan 8.380 nan 0.000 0.488 141 A N 3.309 126.111 122.820 -0.030 0.000 2.269 141 A HA 0.424 4.745 4.320 0.002 0.000 0.302 141 A C 0.408 177.990 177.584 -0.004 0.000 1.266 141 A CA -0.512 51.511 52.037 -0.022 0.000 0.894 141 A CB -0.185 18.801 19.000 -0.023 0.000 1.147 141 A HN 0.714 nan 8.150 nan 0.000 0.537 142 T N 1.174 115.729 114.554 0.002 0.000 2.754 142 T HA 0.174 4.525 4.350 0.002 0.000 0.286 142 T C 1.392 176.103 174.700 0.019 0.000 0.997 142 T CA 0.117 62.223 62.100 0.010 0.000 0.982 142 T CB 1.297 70.172 68.868 0.012 0.000 1.027 142 T HN 0.700 nan 8.240 nan 0.000 0.529 143 V N 0.100 120.027 119.914 0.020 0.000 3.506 143 V HA 0.062 4.183 4.120 0.002 0.000 0.263 143 V C 1.662 177.776 176.094 0.033 0.000 1.203 143 V CA 1.119 63.435 62.300 0.027 0.000 1.133 143 V CB -0.568 31.268 31.823 0.022 0.000 0.802 143 V HN 0.785 nan 8.190 nan 0.000 0.459 144 E N -0.151 120.067 120.200 0.029 0.000 2.427 144 E HA -0.079 4.272 4.350 0.002 0.000 0.196 144 E C 1.490 178.117 176.600 0.046 0.000 1.028 144 E CA 0.811 57.229 56.400 0.029 0.000 0.864 144 E CB -0.018 29.694 29.700 0.019 0.000 0.813 144 E HN 0.587 nan 8.360 nan 0.000 0.514 145 D N 0.353 120.791 120.400 0.064 0.000 2.363 145 D HA 0.014 4.655 4.640 0.002 0.000 0.220 145 D C 0.180 176.589 176.300 0.182 0.000 0.994 145 D CA 0.366 54.437 54.000 0.118 0.000 0.890 145 D CB 0.186 41.042 40.800 0.094 0.000 0.906 145 D HN 0.016 nan 8.370 nan 0.000 0.530 146 S N -0.298 115.477 115.700 0.124 0.000 2.584 146 S HA 0.490 4.962 4.470 0.002 0.000 0.270 146 S C 0.818 175.503 174.600 0.142 0.000 1.346 146 S CA 0.120 58.406 58.200 0.143 0.000 1.018 146 S CB 1.662 64.914 63.200 0.087 0.000 0.899 146 S HN 0.444 nan 8.310 nan 0.000 0.542 147 G N 0.307 109.209 108.800 0.170 0.000 2.356 147 G HA2 0.340 4.302 3.960 0.002 0.000 0.266 147 G HA3 0.340 4.302 3.960 0.002 0.000 0.266 147 G C -0.825 174.163 174.900 0.146 0.000 1.312 147 G CA -0.143 45.008 45.100 0.085 0.000 0.922 147 G HN 1.007 nan 8.290 nan 0.000 0.480 148 T N -1.011 113.568 114.554 0.043 0.000 2.840 148 T HA 0.733 5.084 4.350 0.002 0.000 0.287 148 T C -1.185 173.572 174.700 0.095 0.000 0.991 148 T CA -0.471 61.721 62.100 0.154 0.000 0.964 148 T CB 0.958 69.905 68.868 0.132 0.000 0.954 148 T HN 0.637 nan 8.240 nan 0.000 0.438 149 Y N 3.021 123.398 120.300 0.129 0.000 2.568 149 Y HA 0.769 5.320 4.550 0.002 0.000 0.327 149 Y C -0.152 175.890 175.900 0.237 0.000 1.163 149 Y CA -0.805 57.376 58.100 0.135 0.000 1.219 149 Y CB 1.389 39.917 38.460 0.114 0.000 1.308 149 Y HN 0.888 nan 8.280 nan 0.000 0.503 150 Y N -1.503 118.993 120.300 0.326 0.000 2.661 150 Y HA 0.562 5.113 4.550 0.002 0.000 0.339 150 Y C -1.571 174.470 175.900 0.235 0.000 1.186 150 Y CA -2.283 55.935 58.100 0.197 0.000 1.137 150 Y CB 0.168 38.675 38.460 0.079 0.000 1.354 150 Y HN 0.846 nan 8.280 nan 0.000 0.469 151 c N 0.716 119.525 118.600 0.350 0.000 2.779 151 c HA 1.025 5.597 4.570 0.002 0.000 0.314 151 c C -0.127 174.089 174.090 0.210 0.000 1.231 151 c CA -0.112 56.314 56.329 0.161 0.000 1.652 151 c CB 1.253 43.654 42.510 -0.182 0.000 2.198 151 c HN 1.323 nan 8.230 nan 0.000 0.483 152 T N -0.584 114.080 114.554 0.184 0.000 2.908 152 T HA 0.930 5.281 4.350 0.002 0.000 0.290 152 T C -0.173 174.597 174.700 0.116 0.000 1.034 152 T CA 0.173 62.378 62.100 0.176 0.000 1.010 152 T CB 1.606 70.611 68.868 0.228 0.000 1.068 152 T HN 2.220 nan 8.240 nan 0.000 0.481 153 G N 0.886 109.758 108.800 0.119 0.000 2.576 153 G HA2 0.559 4.520 3.960 0.002 0.000 0.290 153 G HA3 0.559 4.520 3.960 0.002 0.000 0.290 153 G C -1.920 173.057 174.900 0.128 0.000 1.442 153 G CA -1.109 44.045 45.100 0.091 0.000 0.792 153 G HN 0.770 nan 8.290 nan 0.000 0.491 154 K N 0.207 120.670 120.400 0.105 0.000 2.235 154 K HA 0.618 4.940 4.320 0.002 0.000 0.266 154 K C -0.888 175.807 176.600 0.158 0.000 0.980 154 K CA -0.642 55.722 56.287 0.129 0.000 0.849 154 K CB 2.429 34.993 32.500 0.106 0.000 1.098 154 K HN 0.217 nan 8.250 nan 0.000 0.445 155 V N 3.843 123.910 119.914 0.255 0.000 2.448 155 V HA 0.260 4.382 4.120 0.002 0.000 0.295 155 V C 0.110 176.306 176.094 0.170 0.000 1.025 155 V CA -0.652 61.704 62.300 0.092 0.000 0.859 155 V CB 0.371 32.235 31.823 0.068 0.000 0.988 155 V HN 1.084 nan 8.190 nan 0.000 0.431 156 W N 1.807 123.153 121.300 0.078 0.000 1.958 156 W HA -0.331 4.331 4.660 0.005 0.000 0.295 156 W C 1.415 177.955 176.519 0.036 0.000 1.869 156 W CA 1.396 58.740 57.345 -0.002 0.000 2.138 156 W CB -0.811 28.619 29.460 -0.049 0.000 0.945 156 W HN 0.503 nan 8.180 nan 0.000 0.448 157 Q N -0.805 119.192 119.800 0.329 0.000 2.028 157 Q HA 0.421 4.762 4.340 0.002 0.000 0.207 157 Q C -0.449 175.581 176.000 0.050 0.000 0.776 157 Q CA 0.330 56.221 55.803 0.147 0.000 1.015 157 Q CB 0.789 29.586 28.738 0.098 0.000 1.215 157 Q HN 0.270 nan 8.270 nan 0.000 0.445 158 L N 0.683 121.923 121.223 0.028 0.000 2.341 158 L HA 0.531 4.872 4.340 0.002 0.000 0.267 158 L C -0.316 176.261 176.870 -0.489 0.000 1.009 158 L CA -0.830 53.847 54.840 -0.271 0.000 0.819 158 L CB 1.900 43.688 42.059 -0.452 0.000 1.323 158 L HN -0.098 nan 8.230 nan 0.000 0.425 159 D N 0.979 121.037 120.400 -0.571 0.000 2.210 159 D HA 0.455 5.097 4.640 0.002 0.000 0.249 159 D C -1.230 174.624 176.300 -0.744 0.000 1.062 159 D CA 0.218 53.960 54.000 -0.429 0.000 0.891 159 D CB 1.630 42.304 40.800 -0.209 0.000 1.186 159 D HN 0.206 nan 8.370 nan 0.000 0.432 160 Y N -0.202 120.046 120.300 -0.087 0.000 2.534 160 Y HA 0.270 4.821 4.550 0.001 0.000 0.345 160 Y C 0.166 176.062 175.900 -0.006 0.000 1.031 160 Y CA -1.024 57.024 58.100 -0.087 0.000 1.022 160 Y CB 2.087 40.495 38.460 -0.087 0.000 1.292 160 Y HN 0.233 nan 8.280 nan 0.000 0.459 161 E N 1.419 121.714 120.200 0.158 0.000 2.212 161 E HA 0.624 4.976 4.350 0.002 0.000 0.268 161 E C -0.935 175.728 176.600 0.105 0.000 0.902 161 E CA -0.732 55.715 56.400 0.079 0.000 0.779 161 E CB 1.355 31.016 29.700 -0.065 0.000 1.172 161 E HN 0.665 nan 8.360 nan 0.000 0.409 162 S N 3.060 118.823 115.700 0.106 0.000 2.693 162 S HA 0.348 4.820 4.470 0.002 0.000 0.276 162 S C 0.049 174.673 174.600 0.040 0.000 1.192 162 S CA -0.984 57.276 58.200 0.101 0.000 0.994 162 S CB 1.172 64.441 63.200 0.114 0.000 1.012 162 S HN 0.523 nan 8.310 nan 0.000 0.550 163 E N 2.497 122.719 120.200 0.036 0.000 2.373 163 E HA 0.281 4.632 4.350 0.002 0.000 0.267 163 E C -2.041 174.595 176.600 0.060 0.000 1.032 163 E CA -1.715 54.704 56.400 0.032 0.000 0.889 163 E CB 0.309 30.036 29.700 0.045 0.000 0.984 163 E HN 0.512 nan 8.360 nan 0.000 0.425 164 P HA 0.167 nan 4.420 nan 0.000 0.274 164 P C -0.684 176.707 177.300 0.151 0.000 1.237 164 P CA -0.479 62.717 63.100 0.159 0.000 0.793 164 P CB 0.812 32.582 31.700 0.117 0.000 0.977 165 L N 2.125 123.466 121.223 0.197 0.000 2.476 165 L HA 0.467 4.808 4.340 0.002 0.000 0.269 165 L C -0.930 176.059 176.870 0.199 0.000 0.965 165 L CA -0.660 54.278 54.840 0.163 0.000 0.845 165 L CB 1.281 43.413 42.059 0.121 0.000 1.259 165 L HN 0.166 nan 8.230 nan 0.000 0.403 166 N N 4.945 123.740 118.700 0.158 0.000 2.525 166 N HA 0.555 5.297 4.740 0.002 0.000 0.271 166 N C -0.995 174.606 175.510 0.151 0.000 1.194 166 N CA 0.087 53.233 53.050 0.160 0.000 0.964 166 N CB 1.429 39.985 38.487 0.115 0.000 1.126 166 N HN 0.609 nan 8.380 nan 0.000 0.452 167 I N 1.061 121.736 120.570 0.175 0.000 2.534 167 I HA 0.186 4.357 4.170 0.002 0.000 0.288 167 I C -0.586 175.603 176.117 0.121 0.000 1.077 167 I CA -0.439 60.940 61.300 0.132 0.000 1.051 167 I CB 2.153 40.221 38.000 0.112 0.000 1.234 167 I HN 0.222 nan 8.210 nan 0.000 0.425 168 T N 5.277 119.880 114.554 0.083 0.000 2.829 168 T HA 0.506 4.857 4.350 0.002 0.000 0.280 168 T C -0.531 174.202 174.700 0.055 0.000 0.999 168 T CA -0.512 61.630 62.100 0.070 0.000 0.983 168 T CB 2.389 71.292 68.868 0.058 0.000 0.968 168 T HN 0.158 nan 8.240 nan 0.000 0.446 169 V N 5.099 125.044 119.914 0.051 0.000 2.349 169 V HA 0.434 4.555 4.120 0.002 0.000 0.284 169 V C 0.310 176.424 176.094 0.033 0.000 1.014 169 V CA -0.842 61.481 62.300 0.039 0.000 0.826 169 V CB 0.550 32.395 31.823 0.038 0.000 1.009 169 V HN 0.795 nan 8.190 nan 0.000 0.431 170 I N 3.229 123.816 120.570 0.029 0.000 3.078 170 I HA 0.707 4.878 4.170 0.002 0.000 0.318 170 I C 0.012 176.141 176.117 0.020 0.000 1.016 170 I CA -0.621 60.693 61.300 0.025 0.000 1.130 170 I CB 1.364 39.378 38.000 0.024 0.000 1.397 170 I HN 0.633 nan 8.210 nan 0.000 0.570 171 K N 0.000 120.411 120.400 0.018 0.000 2.780 171 K HA 0.000 4.321 4.320 0.002 0.000 0.191 171 K CA 0.000 56.296 56.287 0.015 0.000 0.838 171 K CB 0.000 32.508 32.500 0.014 0.000 1.064 171 K HN 0.000 nan 8.250 nan 0.000 0.543