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 1gg3_1_B DATA FIRST_RESID 1 DATA SEQUENCE MHCKVSLLDD TVYECVVEKH AKGQDLLKRV CEHLNLLEED YFGLAIWDNA DATA SEQUENCE TSKTWLDSAK EIKKQVRGVP WNFTFNVKFY PPDPAQLTED ITRYYLCLQL DATA SEQUENCE RQDIVAGRLP CSFATLALLG SYTIQSELGD YDPELHGVDY VSDFKLAPNQ DATA SEQUENCE TKELEEKVME LHKSYRSMTP AQADLEFLEN AKKLSMYGVD LHKAKDLEGV DATA SEQUENCE DIILGVCSSG LLVYKDKLRI NRFPWPKVLK ISYKRSSFFI KIRPGEQEQY DATA SEQUENCE ESTIGFKLPS YRAAKKLWKV CVEHHTFFR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.126 176.300 -0.290 0.000 1.140 1 M CA 0.000 55.011 55.300 -0.482 0.000 0.988 1 M CB 0.000 31.896 32.600 -1.173 0.000 1.302 2 H N 0.703 119.580 119.070 -0.321 0.000 2.562 2 H HA 0.662 5.218 4.556 0.000 0.000 0.314 2 H C -0.898 174.395 175.328 -0.059 0.000 1.079 2 H CA 0.315 56.266 56.048 -0.161 0.000 1.349 2 H CB 0.913 30.588 29.762 -0.146 0.000 1.432 2 H HN 0.705 nan 8.280 nan 0.000 0.479 3 C N 4.024 123.229 119.300 -0.159 0.000 2.407 3 C HA 0.562 5.022 4.460 0.000 0.000 0.366 3 C C -0.643 174.363 174.990 0.027 0.000 1.213 3 C CA -0.911 58.194 59.018 0.145 0.000 2.011 3 C CB 1.191 29.114 27.740 0.305 0.000 2.306 3 C HN 0.790 nan 8.230 nan 0.000 0.527 4 K N 1.124 121.600 120.400 0.126 0.000 2.637 4 K HA 0.556 4.876 4.320 0.000 0.000 0.248 4 K C -1.792 174.874 176.600 0.110 0.000 0.971 4 K CA -0.238 56.086 56.287 0.063 0.000 0.858 4 K CB 1.963 34.484 32.500 0.035 0.000 1.170 4 K HN 0.444 nan 8.250 nan 0.000 0.443 5 V N 1.622 121.625 119.914 0.148 0.000 2.417 5 V HA 0.259 4.380 4.120 0.000 0.000 0.291 5 V C 0.077 176.241 176.094 0.116 0.000 1.024 5 V CA -0.751 61.663 62.300 0.189 0.000 0.861 5 V CB 1.658 33.653 31.823 0.287 0.000 0.985 5 V HN 0.734 nan 8.190 nan 0.000 0.436 6 S N 6.224 121.947 115.700 0.039 0.000 2.416 6 S HA 0.528 4.998 4.470 0.000 0.000 0.287 6 S C -0.212 174.425 174.600 0.062 0.000 1.139 6 S CA -0.610 57.601 58.200 0.017 0.000 1.058 6 S CB -0.213 62.951 63.200 -0.061 0.000 0.967 6 S HN 0.526 nan 8.310 nan 0.000 0.495 7 L N 4.958 126.226 121.223 0.074 0.000 2.466 7 L HA 0.251 4.591 4.340 0.000 0.000 0.257 7 L C 1.544 178.482 176.870 0.113 0.000 1.189 7 L CA -0.552 54.331 54.840 0.072 0.000 0.813 7 L CB 0.231 42.300 42.059 0.016 0.000 1.118 7 L HN 0.686 nan 8.230 nan 0.000 0.471 8 L N 0.705 122.027 121.223 0.165 0.000 2.549 8 L HA -0.161 4.179 4.340 0.000 0.000 0.230 8 L C 0.923 177.859 176.870 0.110 0.000 1.162 8 L CA 0.645 55.588 54.840 0.171 0.000 0.834 8 L CB -0.506 41.694 42.059 0.236 0.000 0.947 8 L HN 0.729 nan 8.230 nan 0.000 0.452 9 D N -2.836 117.623 120.400 0.100 0.000 2.559 9 D HA 0.012 4.652 4.640 0.000 0.000 0.234 9 D C 0.008 176.345 176.300 0.062 0.000 1.226 9 D CA -0.286 53.761 54.000 0.078 0.000 0.830 9 D CB -0.030 40.829 40.800 0.098 0.000 1.028 9 D HN -0.018 nan 8.370 nan 0.000 0.492 10 D N -0.483 119.952 120.400 0.059 0.000 2.983 10 D HA -0.151 4.489 4.640 0.000 0.000 0.225 10 D C -0.424 175.899 176.300 0.038 0.000 1.174 10 D CA 1.053 55.078 54.000 0.041 0.000 0.831 10 D CB -1.942 38.876 40.800 0.030 0.000 1.104 10 D HN 0.297 nan 8.370 nan 0.000 0.421 11 T N -0.407 114.178 114.554 0.051 0.000 2.934 11 T HA 0.597 4.947 4.350 0.000 0.000 0.283 11 T C 0.442 175.179 174.700 0.063 0.000 1.005 11 T CA -0.586 61.546 62.100 0.054 0.000 1.041 11 T CB 2.368 71.275 68.868 0.065 0.000 1.042 11 T HN -0.151 nan 8.240 nan 0.000 0.505 12 V N 2.668 122.624 119.914 0.070 0.000 2.448 12 V HA 0.352 4.472 4.120 0.000 0.000 0.295 12 V C -1.103 175.074 176.094 0.138 0.000 1.025 12 V CA -0.961 61.389 62.300 0.084 0.000 0.859 12 V CB 1.152 33.004 31.823 0.049 0.000 0.988 12 V HN 0.786 nan 8.190 nan 0.000 0.431 13 Y N 4.305 124.611 120.300 0.009 0.000 2.328 13 Y HA 0.564 5.114 4.550 0.000 0.000 0.337 13 Y C 0.158 176.066 175.900 0.014 0.000 1.008 13 Y CA -0.795 57.307 58.100 0.002 0.000 1.129 13 Y CB 1.093 39.539 38.460 -0.022 0.000 1.185 13 Y HN 0.720 nan 8.280 nan 0.000 0.476 14 E N 5.881 125.789 120.200 -0.487 0.000 2.212 14 E HA 0.647 4.997 4.350 0.000 0.000 0.268 14 E C -1.075 175.049 176.600 -0.794 0.000 0.902 14 E CA -0.906 55.212 56.400 -0.471 0.000 0.779 14 E CB 1.608 31.261 29.700 -0.079 0.000 1.172 14 E HN 0.794 nan 8.360 nan 0.000 0.409 15 C N -0.876 117.966 119.300 -0.762 0.000 3.295 15 C HA 0.711 5.171 4.460 0.000 0.000 0.341 15 C C -1.267 173.405 174.990 -0.529 0.000 1.418 15 C CA -0.720 57.947 59.018 -0.584 0.000 1.240 15 C CB 0.552 28.004 27.740 -0.480 0.000 1.562 15 C HN 0.545 nan 8.230 nan 0.000 0.457 16 V N 1.873 121.617 119.914 -0.284 0.000 2.540 16 V HA 0.780 4.900 4.120 0.000 0.000 0.302 16 V C 0.066 176.111 176.094 -0.082 0.000 1.035 16 V CA -0.008 62.183 62.300 -0.182 0.000 0.873 16 V CB 1.562 33.322 31.823 -0.105 0.000 0.992 16 V HN 1.366 nan 8.190 nan 0.000 0.428 17 V N 2.145 122.033 119.914 -0.043 0.000 2.960 17 V HA 0.719 4.840 4.120 0.000 0.000 0.315 17 V C -0.168 175.928 176.094 0.003 0.000 1.087 17 V CA -0.934 61.377 62.300 0.019 0.000 0.982 17 V CB 1.936 33.822 31.823 0.106 0.000 1.039 17 V HN 0.917 nan 8.190 nan 0.000 0.437 18 E N 2.308 122.523 120.200 0.026 0.000 2.404 18 E HA 0.112 4.462 4.350 0.000 0.000 0.261 18 E C 0.605 177.215 176.600 0.017 0.000 1.074 18 E CA -0.062 56.344 56.400 0.011 0.000 0.917 18 E CB 0.794 30.520 29.700 0.043 0.000 0.965 18 E HN 0.811 nan 8.360 nan 0.000 0.433 19 K N 1.879 122.231 120.400 -0.080 0.000 2.074 19 K HA -0.214 4.106 4.320 0.000 0.000 0.209 19 K C 1.108 177.657 176.600 -0.085 0.000 1.048 19 K CA 1.421 57.624 56.287 -0.140 0.000 0.926 19 K CB -0.201 32.104 32.500 -0.324 0.000 0.713 19 K HN 0.512 nan 8.250 nan 0.000 0.444 20 H N 0.881 120.034 119.070 0.138 0.000 2.524 20 H HA 0.326 4.882 4.556 0.000 0.000 0.280 20 H C 0.243 175.635 175.328 0.107 0.000 1.018 20 H CA 0.148 56.270 56.048 0.122 0.000 1.165 20 H CB -0.246 29.564 29.762 0.079 0.000 1.411 20 H HN 0.330 nan 8.280 nan 0.000 0.569 21 A N 1.558 124.489 122.820 0.184 0.000 2.565 21 A HA 0.034 4.354 4.320 0.000 0.000 0.237 21 A C 0.802 178.448 177.584 0.102 0.000 1.053 21 A CA -0.007 52.109 52.037 0.131 0.000 0.755 21 A CB 0.294 19.371 19.000 0.128 0.000 0.980 21 A HN 0.221 nan 8.150 nan 0.000 0.506 22 K N 1.511 121.948 120.400 0.061 0.000 2.156 22 K HA 0.411 4.732 4.320 0.000 0.000 0.242 22 K C 1.299 177.889 176.600 -0.016 0.000 1.033 22 K CA 1.014 57.317 56.287 0.028 0.000 0.878 22 K CB 0.203 32.713 32.500 0.017 0.000 1.057 22 K HN 0.873 nan 8.250 nan 0.000 0.505 23 G N 0.360 109.135 108.800 -0.042 0.000 2.518 23 G HA2 -0.146 3.814 3.960 0.000 0.000 0.284 23 G HA3 -0.146 3.814 3.960 0.000 0.000 0.284 23 G C 0.364 175.202 174.900 -0.104 0.000 1.362 23 G CA 0.497 45.538 45.100 -0.098 0.000 1.065 23 G HN 0.838 nan 8.290 nan 0.000 0.561 24 Q N -0.991 118.726 119.800 -0.138 0.000 2.274 24 Q HA -0.363 3.977 4.340 0.000 0.000 0.217 24 Q C 1.709 177.675 176.000 -0.056 0.000 1.008 24 Q CA 2.422 58.160 55.803 -0.108 0.000 0.925 24 Q CB -0.667 28.032 28.738 -0.065 0.000 0.957 24 Q HN 0.596 nan 8.270 nan 0.000 0.416 25 D N 0.787 121.162 120.400 -0.043 0.000 2.191 25 D HA -0.207 4.433 4.640 0.000 0.000 0.190 25 D C 1.786 178.070 176.300 -0.027 0.000 1.007 25 D CA 2.283 56.269 54.000 -0.024 0.000 0.865 25 D CB -0.154 40.636 40.800 -0.018 0.000 0.929 25 D HN 0.457 nan 8.370 nan 0.000 0.447 26 L N -0.665 120.539 121.223 -0.031 0.000 2.286 26 L HA 0.099 4.439 4.340 0.000 0.000 0.203 26 L C 2.596 179.444 176.870 -0.036 0.000 1.068 26 L CA 0.036 54.859 54.840 -0.029 0.000 0.811 26 L CB -0.374 41.683 42.059 -0.004 0.000 0.989 26 L HN 0.166 nan 8.230 nan 0.000 0.467 27 L N 0.761 121.955 121.223 -0.049 0.000 2.005 27 L HA -0.211 4.130 4.340 0.000 0.000 0.207 27 L C 2.650 179.511 176.870 -0.015 0.000 1.072 27 L CA 1.703 56.517 54.840 -0.044 0.000 0.744 27 L CB -0.200 41.767 42.059 -0.154 0.000 0.895 27 L HN 0.288 nan 8.230 nan 0.000 0.433 28 K N -0.246 120.139 120.400 -0.024 0.000 2.147 28 K HA -0.271 4.049 4.320 0.000 0.000 0.205 28 K C 2.183 178.798 176.600 0.025 0.000 1.049 28 K CA 1.277 57.589 56.287 0.041 0.000 0.936 28 K CB -0.007 32.522 32.500 0.048 0.000 0.722 28 K HN 0.024 nan 8.250 nan 0.000 0.446 29 R N 0.465 120.945 120.500 -0.033 0.000 2.081 29 R HA -0.078 4.262 4.340 0.000 0.000 0.235 29 R C 1.782 177.943 176.300 -0.232 0.000 1.131 29 R CA 1.565 57.596 56.100 -0.114 0.000 0.960 29 R CB -0.596 29.615 30.300 -0.148 0.000 0.856 29 R HN 0.085 nan 8.270 nan 0.000 0.436 30 V N -0.645 119.180 119.914 -0.148 0.000 2.759 30 V HA -0.246 3.874 4.120 0.000 0.000 0.256 30 V C 2.167 178.237 176.094 -0.039 0.000 1.080 30 V CA 1.609 63.858 62.300 -0.084 0.000 1.101 30 V CB -0.437 31.414 31.823 0.046 0.000 0.698 30 V HN 0.475 nan 8.190 nan 0.000 0.477 31 C N -0.667 118.599 119.300 -0.056 0.000 2.507 31 C HA 0.041 4.502 4.460 0.000 0.000 0.280 31 C C 2.630 177.463 174.990 -0.261 0.000 1.345 31 C CA -0.149 58.729 59.018 -0.234 0.000 1.736 31 C CB -0.488 27.168 27.740 -0.141 0.000 2.060 31 C HN 0.535 nan 8.230 nan 0.000 0.498 32 E N 1.106 121.270 120.200 -0.061 0.000 2.097 32 E HA -0.214 4.137 4.350 0.000 0.000 0.196 32 E C 1.627 178.252 176.600 0.042 0.000 1.000 32 E CA 1.648 58.054 56.400 0.010 0.000 0.804 32 E CB -0.606 29.179 29.700 0.142 0.000 0.740 32 E HN 0.682 nan 8.360 nan 0.000 0.454 33 H N 0.791 119.801 119.070 -0.101 0.000 2.256 33 H HA -0.020 4.536 4.556 0.000 0.000 0.299 33 H C 2.016 177.261 175.328 -0.138 0.000 1.071 33 H CA 0.920 56.917 56.048 -0.085 0.000 1.280 33 H CB -0.634 29.101 29.762 -0.046 0.000 1.370 33 H HN 0.035 nan 8.280 nan 0.000 0.490 34 L N 0.744 121.908 121.223 -0.098 0.000 2.447 34 L HA -0.164 4.176 4.340 0.000 0.000 0.225 34 L C 0.538 177.268 176.870 -0.233 0.000 1.148 34 L CA 1.494 56.187 54.840 -0.246 0.000 0.808 34 L CB -0.294 41.368 42.059 -0.663 0.000 0.928 34 L HN 0.298 nan 8.230 nan 0.000 0.448 35 N N -0.428 118.132 118.700 -0.233 0.000 2.236 35 N HA 0.029 4.770 4.740 0.000 0.000 0.196 35 N C 1.036 176.542 175.510 -0.006 0.000 1.114 35 N CA -0.145 52.791 53.050 -0.190 0.000 0.859 35 N CB 0.534 38.700 38.487 -0.534 0.000 0.982 35 N HN 0.107 nan 8.380 nan 0.000 0.493 36 L N 0.576 121.784 121.223 -0.025 0.000 3.843 36 L HA -0.228 4.112 4.340 0.000 0.000 0.411 36 L C -0.848 176.057 176.870 0.057 0.000 1.205 36 L CA 0.548 55.391 54.840 0.004 0.000 0.945 36 L CB -1.549 40.524 42.059 0.022 0.000 1.929 36 L HN 0.142 nan 8.230 nan 0.000 0.934 37 L N -0.014 121.241 121.223 0.054 0.000 2.375 37 L HA 0.153 4.493 4.340 0.000 0.000 0.271 37 L C 1.381 178.295 176.870 0.074 0.000 1.107 37 L CA -0.034 54.868 54.840 0.104 0.000 0.806 37 L CB 1.405 43.523 42.059 0.098 0.000 1.146 37 L HN 0.097 nan 8.230 nan 0.000 0.447 38 E N 0.362 120.607 120.200 0.075 0.000 2.364 38 E HA 0.028 4.378 4.350 0.000 0.000 0.203 38 E C -0.057 176.551 176.600 0.014 0.000 0.888 38 E CA 0.396 56.815 56.400 0.031 0.000 0.989 38 E CB 0.561 30.270 29.700 0.015 0.000 0.985 38 E HN 0.526 nan 8.360 nan 0.000 0.499 39 E N 1.576 121.823 120.200 0.078 0.000 2.122 39 E HA 0.061 4.412 4.350 0.000 0.000 0.288 39 E C -0.306 176.408 176.600 0.190 0.000 1.260 39 E CA -0.171 56.304 56.400 0.125 0.000 1.344 39 E CB 0.566 30.433 29.700 0.278 0.000 1.337 39 E HN 0.204 nan 8.360 nan 0.000 0.484 40 D N 1.034 121.490 120.400 0.092 0.000 2.108 40 D HA -0.253 4.387 4.640 0.000 0.000 0.190 40 D C 1.276 177.749 176.300 0.289 0.000 0.995 40 D CA 1.414 55.528 54.000 0.190 0.000 0.834 40 D CB -0.369 40.548 40.800 0.195 0.000 0.967 40 D HN 0.499 nan 8.370 nan 0.000 0.446 41 Y N -0.174 120.174 120.300 0.080 0.000 2.136 41 Y HA -0.289 4.261 4.550 0.000 0.000 0.271 41 Y C 1.076 176.979 175.900 0.004 0.000 1.252 41 Y CA -0.045 58.064 58.100 0.014 0.000 1.117 41 Y CB -0.759 37.660 38.460 -0.069 0.000 0.932 41 Y HN -0.055 nan 8.280 nan 0.000 0.512 42 F N 0.007 120.138 119.950 0.301 0.000 2.545 42 F HA 0.089 4.616 4.527 0.000 0.000 0.348 42 F C 1.752 177.541 175.800 -0.017 0.000 1.163 42 F CA 0.667 58.774 58.000 0.179 0.000 1.331 42 F CB 0.067 39.180 39.000 0.188 0.000 1.138 42 F HN 0.122 nan 8.300 nan 0.000 0.602 43 G N 2.471 111.338 108.800 0.112 0.000 3.550 43 G HA2 -0.377 3.583 3.960 0.000 0.000 0.327 43 G HA3 -0.377 3.583 3.960 0.000 0.000 0.327 43 G C 0.381 175.083 174.900 -0.330 0.000 1.344 43 G CA 0.849 45.794 45.100 -0.259 0.000 1.399 43 G HN 0.496 nan 8.290 nan 0.000 1.219 44 L N 0.927 121.998 121.223 -0.252 0.000 3.897 44 L HA 0.217 4.557 4.340 0.000 0.000 0.455 44 L C 0.817 177.442 176.870 -0.407 0.000 0.962 44 L CA 1.091 55.653 54.840 -0.463 0.000 0.710 44 L CB -2.421 39.615 42.059 -0.037 0.000 1.129 44 L HN 1.435 nan 8.230 nan 0.000 0.849 45 A N 4.750 127.252 122.820 -0.530 0.000 2.566 45 A HA 0.848 5.168 4.320 0.000 0.000 0.290 45 A C -0.808 176.806 177.584 0.049 0.000 1.071 45 A CA -0.601 51.300 52.037 -0.227 0.000 0.658 45 A CB 1.430 20.157 19.000 -0.454 0.000 1.285 45 A HN 0.648 nan 8.150 nan 0.000 0.427 46 I N -1.316 119.397 120.570 0.237 0.000 2.499 46 I HA 0.740 4.910 4.170 0.000 0.000 0.288 46 I C -0.450 175.880 176.117 0.355 0.000 1.048 46 I CA -0.701 60.757 61.300 0.263 0.000 1.062 46 I CB 1.593 39.663 38.000 0.116 0.000 1.238 46 I HN 0.916 nan 8.210 nan 0.000 0.426 47 W N 4.756 126.087 121.300 0.051 0.000 2.594 47 W HA 0.694 5.354 4.660 0.000 0.000 0.365 47 W C -1.465 175.074 176.519 0.033 0.000 1.196 47 W CA -0.875 56.399 57.345 -0.119 0.000 1.258 47 W CB 0.462 29.550 29.460 -0.619 0.000 1.405 47 W HN 0.574 nan 8.180 nan 0.000 0.640 48 D N -0.270 120.275 120.400 0.243 0.000 2.649 48 D HA 0.174 4.814 4.640 0.000 0.000 0.249 48 D C 0.717 177.095 176.300 0.130 0.000 1.112 48 D CA -0.673 53.326 54.000 -0.002 0.000 0.850 48 D CB 0.873 41.697 40.800 0.041 0.000 1.399 48 D HN 0.348 nan 8.370 nan 0.000 0.503 49 N N 1.846 120.438 118.700 -0.181 0.000 0.887 49 N HA -0.332 4.408 4.740 0.000 0.000 0.163 49 N C 0.365 176.070 175.510 0.326 0.000 0.274 49 N CA 2.067 55.179 53.050 0.103 0.000 0.860 49 N CB -0.702 37.740 38.487 -0.074 0.000 1.781 49 N HN 0.952 nan 8.380 nan 0.000 0.689 50 A N 0.328 123.221 122.820 0.122 0.000 2.018 50 A HA -0.180 4.140 4.320 0.000 0.000 0.263 50 A C 1.066 178.674 177.584 0.041 0.000 1.361 50 A CA 1.404 53.477 52.037 0.061 0.000 0.737 50 A CB -1.833 17.186 19.000 0.031 0.000 1.189 50 A HN 0.725 nan 8.150 nan 0.000 0.304 51 T N 0.364 114.934 114.554 0.027 0.000 13.443 51 T HA -0.308 4.042 4.350 0.000 0.000 0.405 51 T C 1.078 175.703 174.700 -0.125 0.000 1.454 51 T CA 1.686 63.765 62.100 -0.035 0.000 2.265 51 T CB -1.264 67.565 68.868 -0.065 0.000 2.683 51 T HN 2.110 nan 8.240 nan 0.000 0.391 52 S N 3.232 118.804 115.700 -0.213 0.000 2.568 52 S HA 0.277 4.747 4.470 0.000 0.000 0.282 52 S C 0.608 174.895 174.600 -0.522 0.000 1.338 52 S CA -0.309 57.661 58.200 -0.383 0.000 1.045 52 S CB 0.309 63.303 63.200 -0.343 0.000 0.873 52 S HN 0.670 nan 8.310 nan 0.000 0.516 53 K N 1.073 120.888 120.400 -0.975 0.000 2.276 53 K HA 0.294 4.614 4.320 0.000 0.000 0.259 53 K C -0.729 175.463 176.600 -0.680 0.000 1.001 53 K CA -0.243 55.283 56.287 -1.268 0.000 0.927 53 K CB 0.112 31.097 32.500 -2.525 0.000 0.969 53 K HN 0.394 nan 8.250 nan 0.000 0.490 54 T N 1.563 115.868 114.554 -0.416 0.000 3.050 54 T HA 0.169 4.519 4.350 0.000 0.000 0.310 54 T C -1.217 173.406 174.700 -0.128 0.000 0.978 54 T CA -0.632 61.333 62.100 -0.225 0.000 1.013 54 T CB 0.132 68.969 68.868 -0.053 0.000 1.000 54 T HN 0.532 nan 8.240 nan 0.000 0.447 55 W N 3.703 125.026 121.300 0.038 0.000 2.322 55 W HA 0.265 4.925 4.660 0.000 0.000 0.328 55 W C 0.765 177.307 176.519 0.039 0.000 1.395 55 W CA -0.977 56.399 57.345 0.052 0.000 1.267 55 W CB 0.449 29.882 29.460 -0.044 0.000 1.259 55 W HN 0.337 nan 8.180 nan 0.000 0.560 56 L N 6.289 127.684 121.223 0.287 0.000 2.530 56 L HA 0.021 4.361 4.340 0.000 0.000 0.273 56 L C 0.422 177.349 176.870 0.094 0.000 1.141 56 L CA 0.485 55.403 54.840 0.130 0.000 0.905 56 L CB -0.356 41.717 42.059 0.024 0.000 1.202 56 L HN 0.433 nan 8.230 nan 0.000 0.473 57 D N 3.359 123.799 120.400 0.067 0.000 2.487 57 D HA -0.109 4.532 4.640 0.000 0.000 0.243 57 D C 0.935 177.231 176.300 -0.006 0.000 1.154 57 D CA 0.376 54.396 54.000 0.034 0.000 0.876 57 D CB 1.323 42.144 40.800 0.036 0.000 1.161 57 D HN 0.700 nan 8.370 nan 0.000 0.478 58 S N 2.886 118.575 115.700 -0.019 0.000 2.368 58 S HA -0.124 4.347 4.470 0.000 0.000 0.224 58 S C 1.851 176.436 174.600 -0.024 0.000 1.029 58 S CA 1.214 59.394 58.200 -0.033 0.000 0.988 58 S CB 0.001 63.175 63.200 -0.042 0.000 0.838 58 S HN 0.650 nan 8.310 nan 0.000 0.462 59 A N 0.868 123.679 122.820 -0.016 0.000 1.968 59 A HA 0.081 4.401 4.320 0.000 0.000 0.217 59 A C 1.126 178.713 177.584 0.005 0.000 1.169 59 A CA 0.796 52.830 52.037 -0.006 0.000 0.638 59 A CB -0.109 18.889 19.000 -0.003 0.000 0.812 59 A HN 0.460 nan 8.150 nan 0.000 0.446 60 K N 0.354 120.758 120.400 0.008 0.000 2.090 60 K HA 0.351 4.671 4.320 0.000 0.000 0.250 60 K C -0.220 176.384 176.600 0.007 0.000 1.004 60 K CA -0.471 55.826 56.287 0.016 0.000 0.919 60 K CB 0.848 33.363 32.500 0.024 0.000 1.045 60 K HN 0.327 nan 8.250 nan 0.000 0.471 61 E N 0.756 120.971 120.200 0.025 0.000 2.390 61 E HA -0.015 4.335 4.350 0.000 0.000 0.261 61 E C 0.862 177.447 176.600 -0.026 0.000 1.076 61 E CA -0.014 56.407 56.400 0.036 0.000 0.905 61 E CB 0.655 30.413 29.700 0.098 0.000 0.984 61 E HN 0.407 nan 8.360 nan 0.000 0.427 62 I N 2.634 123.158 120.570 -0.075 0.000 2.193 62 I HA -0.243 3.927 4.170 0.000 0.000 0.240 62 I C 2.478 178.375 176.117 -0.367 0.000 1.084 62 I CA 0.909 62.041 61.300 -0.279 0.000 1.365 62 I CB -0.293 37.444 38.000 -0.438 0.000 1.064 62 I HN 0.597 nan 8.210 nan 0.000 0.410 63 K N 1.790 122.058 120.400 -0.221 0.000 2.049 63 K HA -0.296 4.024 4.320 0.000 0.000 0.219 63 K C 2.075 178.663 176.600 -0.020 0.000 1.056 63 K CA 2.158 58.438 56.287 -0.012 0.000 0.946 63 K CB -0.139 32.516 32.500 0.258 0.000 0.723 63 K HN 0.218 nan 8.250 nan 0.000 0.453 64 K N 0.114 120.529 120.400 0.025 0.000 2.218 64 K HA -0.210 4.110 4.320 0.000 0.000 0.205 64 K C 2.119 178.721 176.600 0.003 0.000 1.046 64 K CA 1.916 58.223 56.287 0.033 0.000 0.933 64 K CB -0.094 32.436 32.500 0.051 0.000 0.728 64 K HN 0.486 nan 8.250 nan 0.000 0.454 65 Q N 0.323 120.097 119.800 -0.043 0.000 2.398 65 Q HA -0.001 4.339 4.340 0.000 0.000 0.204 65 Q C 1.197 177.164 176.000 -0.056 0.000 0.932 65 Q CA 0.766 56.549 55.803 -0.032 0.000 0.916 65 Q CB 0.443 29.166 28.738 -0.026 0.000 1.024 65 Q HN 0.231 nan 8.270 nan 0.000 0.504 66 V N -1.736 118.099 119.914 -0.132 0.000 2.887 66 V HA 0.347 4.467 4.120 0.000 0.000 0.370 66 V C -0.046 176.019 176.094 -0.048 0.000 1.322 66 V CA -0.678 61.535 62.300 -0.144 0.000 1.267 66 V CB -0.353 31.259 31.823 -0.352 0.000 1.344 66 V HN 0.063 nan 8.190 nan 0.000 0.573 67 R N 1.540 122.040 120.500 0.000 0.000 2.370 67 R HA 0.507 4.847 4.340 0.000 0.000 0.309 67 R C 1.422 177.743 176.300 0.035 0.000 1.059 67 R CA 0.791 56.917 56.100 0.044 0.000 0.981 67 R CB 0.674 31.003 30.300 0.049 0.000 0.972 67 R HN 0.799 nan 8.270 nan 0.000 0.437 68 G N 1.402 110.231 108.800 0.047 0.000 2.234 68 G HA2 -0.287 3.673 3.960 0.000 0.000 0.235 68 G HA3 -0.287 3.673 3.960 0.000 0.000 0.235 68 G C 0.062 174.976 174.900 0.023 0.000 0.997 68 G CA 0.086 45.206 45.100 0.033 0.000 0.623 68 G HN 0.599 nan 8.290 nan 0.000 0.514 69 V N -1.999 117.926 119.914 0.018 0.000 3.046 69 V HA 0.962 5.082 4.120 0.000 0.000 0.316 69 V C -2.233 173.877 176.094 0.027 0.000 1.104 69 V CA -2.020 60.277 62.300 -0.004 0.000 1.006 69 V CB 1.928 33.721 31.823 -0.049 0.000 1.058 69 V HN 0.199 nan 8.190 nan 0.000 0.440 70 P HA 0.280 nan 4.420 nan 0.000 0.276 70 P C -1.172 176.130 177.300 0.005 0.000 1.244 70 P CA -0.267 62.875 63.100 0.071 0.000 0.801 70 P CB 0.613 32.315 31.700 0.002 0.000 1.006 71 W N 1.635 122.802 121.300 -0.220 0.000 1.371 71 W HA 0.167 4.828 4.660 0.000 0.000 0.482 71 W C -0.208 175.878 176.519 -0.722 0.000 0.640 71 W CA 0.147 57.272 57.345 -0.366 0.000 2.164 71 W CB -1.363 28.093 29.460 -0.007 0.000 1.613 71 W HN 0.140 nan 8.180 nan 0.000 0.212 72 N N 1.532 119.705 118.700 -0.878 0.000 2.354 72 N HA 0.507 5.247 4.740 0.000 0.000 0.287 72 N C -0.882 174.004 175.510 -1.039 0.000 1.016 72 N CA -0.563 52.054 53.050 -0.721 0.000 0.871 72 N CB 1.274 39.558 38.487 -0.338 0.000 1.299 72 N HN -0.149 nan 8.380 nan 0.000 0.482 73 F N -0.777 119.111 119.950 -0.104 0.000 2.740 73 F HA 0.702 5.229 4.527 0.000 0.000 0.357 73 F C 0.714 176.336 175.800 -0.297 0.000 1.141 73 F CA -0.879 56.997 58.000 -0.207 0.000 1.044 73 F CB 1.320 40.257 39.000 -0.105 0.000 1.430 73 F HN 0.223 nan 8.300 nan 0.000 0.518 74 T N -1.713 112.681 114.554 -0.267 0.000 2.909 74 T HA 0.572 4.923 4.350 0.000 0.000 0.299 74 T C -1.459 173.184 174.700 -0.096 0.000 1.073 74 T CA -0.564 61.345 62.100 -0.318 0.000 0.999 74 T CB 1.593 70.008 68.868 -0.755 0.000 1.098 74 T HN 0.507 nan 8.240 nan 0.000 0.477 75 F N 2.803 122.714 119.950 -0.065 0.000 2.411 75 F HA 0.696 5.223 4.527 0.000 0.000 0.350 75 F C -0.390 175.468 175.800 0.097 0.000 1.114 75 F CA -0.211 57.804 58.000 0.026 0.000 1.135 75 F CB 0.627 39.616 39.000 -0.019 0.000 1.120 75 F HN 0.791 nan 8.300 nan 0.000 0.495 76 N N 2.585 121.118 118.700 -0.278 0.000 2.774 76 N HA 0.497 5.238 4.740 0.000 0.000 0.264 76 N C -1.768 173.582 175.510 -0.267 0.000 1.415 76 N CA -0.809 52.206 53.050 -0.058 0.000 0.815 76 N CB 1.948 40.652 38.487 0.362 0.000 1.514 76 N HN 0.245 nan 8.380 nan 0.000 0.523 77 V N 1.587 121.397 119.914 -0.175 0.000 2.408 77 V HA 0.174 4.295 4.120 0.000 0.000 0.267 77 V C 1.282 177.181 176.094 -0.325 0.000 1.047 77 V CA 0.029 62.119 62.300 -0.351 0.000 0.937 77 V CB 1.069 32.563 31.823 -0.549 0.000 0.999 77 V HN 0.687 nan 8.190 nan 0.000 0.472 78 K N 4.165 124.242 120.400 -0.538 0.000 2.099 78 K HA 0.163 4.483 4.320 0.000 0.000 0.203 78 K C -0.016 176.069 176.600 -0.860 0.000 1.047 78 K CA 0.846 56.541 56.287 -0.987 0.000 0.963 78 K CB 0.224 31.668 32.500 -1.760 0.000 0.759 78 K HN 0.531 nan 8.250 nan 0.000 0.451 79 F N 1.134 120.827 119.950 -0.429 0.000 2.382 79 F HA 0.271 4.798 4.527 0.000 0.000 0.361 79 F C -0.888 174.975 175.800 0.105 0.000 1.109 79 F CA -1.231 56.572 58.000 -0.328 0.000 1.031 79 F CB 0.883 39.146 39.000 -1.229 0.000 1.234 79 F HN -0.112 nan 8.300 nan 0.000 0.445 80 Y N 4.608 125.113 120.300 0.342 0.000 2.584 80 Y HA 0.165 4.715 4.550 0.000 0.000 0.351 80 Y C -1.820 174.378 175.900 0.498 0.000 1.030 80 Y CA -2.941 55.337 58.100 0.296 0.000 1.332 80 Y CB -0.257 38.193 38.460 -0.018 0.000 1.148 80 Y HN 0.320 nan 8.280 nan 0.000 0.528 81 P HA -0.009 nan 4.420 nan 0.000 0.263 81 P C -2.305 175.253 177.300 0.430 0.000 1.195 81 P CA -1.120 62.294 63.100 0.523 0.000 0.762 81 P CB 1.426 33.190 31.700 0.106 0.000 0.799 82 P HA -0.095 nan 4.420 nan 0.000 0.218 82 P C 0.184 177.521 177.300 0.061 0.000 1.149 82 P CA 1.606 64.803 63.100 0.162 0.000 0.817 82 P CB 0.219 31.951 31.700 0.055 0.000 0.785 83 D N -1.705 118.742 120.400 0.078 0.000 2.405 83 D HA 0.135 4.775 4.640 0.000 0.000 0.264 83 D C -1.672 174.644 176.300 0.027 0.000 1.240 83 D CA -2.205 51.806 54.000 0.019 0.000 0.893 83 D CB 0.553 41.363 40.800 0.017 0.000 1.198 83 D HN -0.090 nan 8.370 nan 0.000 0.514 84 P HA -0.233 nan 4.420 nan 0.000 0.218 84 P C 1.170 178.465 177.300 -0.009 0.000 1.146 84 P CA 0.825 63.936 63.100 0.018 0.000 0.820 84 P CB 0.284 32.023 31.700 0.066 0.000 0.778 85 A N 0.150 122.965 122.820 -0.010 0.000 2.015 85 A HA -0.190 4.131 4.320 0.000 0.000 0.219 85 A C 2.286 179.865 177.584 -0.008 0.000 1.163 85 A CA 1.457 53.486 52.037 -0.013 0.000 0.646 85 A CB -1.300 17.688 19.000 -0.019 0.000 0.806 85 A HN 0.236 nan 8.150 nan 0.000 0.448 86 Q N -0.431 119.370 119.800 0.001 0.000 2.515 86 Q HA 0.166 4.506 4.340 0.000 0.000 0.212 86 Q C -0.076 175.931 176.000 0.011 0.000 0.970 86 Q CA -0.014 55.799 55.803 0.016 0.000 0.941 86 Q CB -0.438 28.324 28.738 0.040 0.000 0.998 86 Q HN 0.633 nan 8.270 nan 0.000 0.518 87 L N 0.221 121.426 121.223 -0.031 0.000 2.371 87 L HA 0.099 4.440 4.340 0.000 0.000 0.272 87 L C 1.334 178.195 176.870 -0.014 0.000 1.124 87 L CA -0.303 54.496 54.840 -0.068 0.000 0.816 87 L CB 1.103 43.071 42.059 -0.153 0.000 1.129 87 L HN 0.168 nan 8.230 nan 0.000 0.448 88 T N 0.857 115.419 114.554 0.014 0.000 2.652 88 T HA -0.110 4.240 4.350 0.000 0.000 0.267 88 T C 0.568 175.277 174.700 0.015 0.000 1.039 88 T CA 1.283 63.398 62.100 0.025 0.000 1.153 88 T CB -0.041 68.853 68.868 0.043 0.000 0.863 88 T HN 0.554 nan 8.240 nan 0.000 0.428 89 E N 0.418 120.630 120.200 0.019 0.000 2.222 89 E HA 0.230 4.580 4.350 0.000 0.000 0.267 89 E C 0.310 176.923 176.600 0.022 0.000 0.963 89 E CA -0.739 55.674 56.400 0.022 0.000 0.837 89 E CB 1.199 30.923 29.700 0.039 0.000 1.183 89 E HN 0.003 nan 8.360 nan 0.000 0.403 90 D N 1.081 121.490 120.400 0.015 0.000 2.103 90 D HA -0.120 4.520 4.640 0.000 0.000 0.199 90 D C 1.957 178.276 176.300 0.032 0.000 0.978 90 D CA 0.977 54.983 54.000 0.010 0.000 0.829 90 D CB 0.002 40.793 40.800 -0.015 0.000 0.981 90 D HN 0.408 nan 8.370 nan 0.000 0.464 91 I N 0.750 121.341 120.570 0.035 0.000 2.185 91 I HA -0.257 3.914 4.170 0.000 0.000 0.246 91 I C 1.968 178.193 176.117 0.179 0.000 1.088 91 I CA 1.299 62.638 61.300 0.065 0.000 1.347 91 I CB -2.283 35.813 38.000 0.160 0.000 1.041 91 I HN -0.084 nan 8.210 nan 0.000 0.415 92 T N 1.570 116.236 114.554 0.187 0.000 2.699 92 T HA -0.186 4.164 4.350 0.000 0.000 0.268 92 T C 2.045 176.826 174.700 0.135 0.000 1.036 92 T CA 1.896 64.115 62.100 0.198 0.000 1.147 92 T CB -0.344 68.577 68.868 0.088 0.000 0.862 92 T HN 0.441 nan 8.240 nan 0.000 0.446 93 R N -0.518 120.028 120.500 0.077 0.000 2.115 93 R HA 0.001 4.341 4.340 0.000 0.000 0.226 93 R C 2.284 178.613 176.300 0.048 0.000 1.100 93 R CA 0.871 57.005 56.100 0.057 0.000 0.980 93 R CB -0.435 29.890 30.300 0.041 0.000 0.875 93 R HN 0.433 nan 8.270 nan 0.000 0.445 94 Y N 0.901 121.138 120.300 -0.105 0.000 2.070 94 Y HA -0.310 4.240 4.550 0.000 0.000 0.280 94 Y C 1.788 177.581 175.900 -0.179 0.000 1.148 94 Y CA 1.438 59.404 58.100 -0.224 0.000 1.125 94 Y CB -0.761 37.455 38.460 -0.407 0.000 0.975 94 Y HN -0.021 nan 8.280 nan 0.000 0.492 95 Y N -0.756 119.474 120.300 -0.117 0.000 2.224 95 Y HA -0.236 4.315 4.550 0.000 0.000 0.289 95 Y C 2.389 178.241 175.900 -0.081 0.000 1.146 95 Y CA 0.960 58.980 58.100 -0.133 0.000 1.182 95 Y CB -0.586 37.934 38.460 0.100 0.000 0.983 95 Y HN 0.279 nan 8.280 nan 0.000 0.524 96 L N -0.552 120.735 121.223 0.108 0.000 2.083 96 L HA -0.212 4.128 4.340 0.000 0.000 0.209 96 L C 2.112 179.020 176.870 0.064 0.000 1.083 96 L CA 1.494 56.378 54.840 0.074 0.000 0.752 96 L CB -0.931 41.181 42.059 0.088 0.000 0.899 96 L HN 0.298 nan 8.230 nan 0.000 0.433 97 C N -0.829 118.445 119.300 -0.044 0.000 2.453 97 C HA -0.117 4.344 4.460 0.000 0.000 0.277 97 C C 2.733 177.604 174.990 -0.197 0.000 1.262 97 C CA 0.753 59.656 59.018 -0.192 0.000 1.718 97 C CB -0.980 26.501 27.740 -0.433 0.000 2.031 97 C HN 0.577 nan 8.230 nan 0.000 0.480 98 L N 0.562 121.647 121.223 -0.229 0.000 2.042 98 L HA -0.230 4.110 4.340 0.000 0.000 0.210 98 L C 2.761 179.637 176.870 0.011 0.000 1.076 98 L CA 1.786 56.541 54.840 -0.141 0.000 0.749 98 L CB -0.939 41.023 42.059 -0.161 0.000 0.893 98 L HN 0.344 nan 8.230 nan 0.000 0.432 99 Q N 0.728 120.563 119.800 0.059 0.000 2.061 99 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 99 Q C 2.143 178.242 176.000 0.166 0.000 0.984 99 Q CA 1.884 57.755 55.803 0.114 0.000 0.846 99 Q CB -0.456 28.323 28.738 0.068 0.000 0.902 99 Q HN 0.462 nan 8.270 nan 0.000 0.421 100 L N -0.161 121.184 121.223 0.204 0.000 2.046 100 L HA -0.190 4.150 4.340 0.000 0.000 0.208 100 L C 2.641 179.664 176.870 0.254 0.000 1.077 100 L CA 1.435 56.452 54.840 0.295 0.000 0.747 100 L CB -0.533 41.819 42.059 0.488 0.000 0.896 100 L HN 0.216 nan 8.230 nan 0.000 0.432 101 R N -0.069 120.539 120.500 0.181 0.000 2.094 101 R HA -0.243 4.097 4.340 0.000 0.000 0.239 101 R C 2.245 178.621 176.300 0.126 0.000 1.137 101 R CA 1.754 57.944 56.100 0.149 0.000 0.943 101 R CB -0.623 29.703 30.300 0.044 0.000 0.850 101 R HN 0.358 nan 8.270 nan 0.000 0.433 102 Q N 0.992 120.858 119.800 0.109 0.000 2.061 102 Q HA -0.183 4.157 4.340 0.000 0.000 0.204 102 Q C 1.566 177.628 176.000 0.103 0.000 0.984 102 Q CA 2.095 57.960 55.803 0.104 0.000 0.846 102 Q CB -0.218 28.590 28.738 0.115 0.000 0.902 102 Q HN 0.236 nan 8.270 nan 0.000 0.421 103 D N -0.398 120.075 120.400 0.120 0.000 2.133 103 D HA -0.186 4.454 4.640 0.000 0.000 0.195 103 D C 1.689 178.031 176.300 0.069 0.000 0.997 103 D CA 1.263 55.317 54.000 0.090 0.000 0.840 103 D CB -0.170 40.692 40.800 0.103 0.000 0.947 103 D HN 0.327 nan 8.370 nan 0.000 0.452 104 I N 0.045 120.675 120.570 0.100 0.000 2.179 104 I HA -0.223 3.947 4.170 0.000 0.000 0.242 104 I C 2.251 178.406 176.117 0.063 0.000 1.088 104 I CA 0.656 62.007 61.300 0.086 0.000 1.357 104 I CB -0.152 37.925 38.000 0.129 0.000 1.051 104 I HN -0.069 nan 8.210 nan 0.000 0.409 105 V N 1.047 121.003 119.914 0.069 0.000 2.515 105 V HA -0.222 3.898 4.120 0.000 0.000 0.250 105 V C 2.457 178.573 176.094 0.037 0.000 1.058 105 V CA 1.745 64.076 62.300 0.053 0.000 1.064 105 V CB -0.943 30.915 31.823 0.058 0.000 0.675 105 V HN 0.500 nan 8.190 nan 0.000 0.461 106 A N -0.118 122.724 122.820 0.036 0.000 2.239 106 A HA 0.299 4.619 4.320 0.000 0.000 0.209 106 A C 2.058 179.642 177.584 -0.001 0.000 1.171 106 A CA 0.940 52.987 52.037 0.017 0.000 0.768 106 A CB -0.965 18.045 19.000 0.016 0.000 0.790 106 A HN 1.163 nan 8.150 nan 0.000 0.478 107 G N -0.413 108.391 108.800 0.006 0.000 2.233 107 G HA2 -0.353 3.608 3.960 0.000 0.000 0.270 107 G HA3 -0.353 3.608 3.960 0.000 0.000 0.270 107 G C 0.919 175.803 174.900 -0.027 0.000 1.011 107 G CA 0.784 45.881 45.100 -0.006 0.000 0.762 107 G HN 0.651 nan 8.290 nan 0.000 0.511 108 R N -0.531 119.952 120.500 -0.029 0.000 2.359 108 R HA 0.435 4.775 4.340 0.000 0.000 0.231 108 R C 0.578 176.843 176.300 -0.057 0.000 0.913 108 R CA -0.058 56.007 56.100 -0.059 0.000 1.075 108 R CB 0.044 30.307 30.300 -0.062 0.000 1.087 108 R HN 0.446 nan 8.270 nan 0.000 0.515 109 L N 2.555 123.762 121.223 -0.025 0.000 2.527 109 L HA 0.396 4.736 4.340 0.000 0.000 0.261 109 L C -2.476 174.395 176.870 0.002 0.000 1.534 109 L CA -1.490 53.343 54.840 -0.011 0.000 0.757 109 L CB 1.467 43.543 42.059 0.027 0.000 0.999 109 L HN 0.002 nan 8.230 nan 0.000 0.517 110 P HA 0.165 nan 4.420 nan 0.000 0.267 110 P C -0.757 176.546 177.300 0.005 0.000 1.200 110 P CA 0.129 63.226 63.100 -0.005 0.000 0.772 110 P CB 1.072 32.760 31.700 -0.019 0.000 0.855 111 C N -0.901 118.407 119.300 0.013 0.000 3.224 111 C HA 0.464 4.924 4.460 0.000 0.000 0.348 111 C C 0.117 175.126 174.990 0.031 0.000 1.242 111 C CA -0.804 58.223 59.018 0.015 0.000 1.180 111 C CB 0.753 28.495 27.740 0.003 0.000 1.458 111 C HN 0.725 nan 8.230 nan 0.000 0.485 112 S N 0.791 116.516 115.700 0.041 0.000 2.558 112 S HA 0.260 4.730 4.470 0.000 0.000 0.291 112 S C -0.332 174.339 174.600 0.118 0.000 1.306 112 S CA -0.166 58.082 58.200 0.080 0.000 1.056 112 S CB 0.048 63.291 63.200 0.072 0.000 0.836 112 S HN 1.694 nan 8.310 nan 0.000 0.504 113 F N 4.298 124.247 119.950 -0.001 0.000 2.516 113 F HA 0.430 4.957 4.527 0.000 0.000 0.351 113 F C 0.844 176.641 175.800 -0.004 0.000 1.208 113 F CA 0.605 58.604 58.000 -0.002 0.000 1.073 113 F CB -0.745 38.253 39.000 -0.003 0.000 1.203 113 F HN 1.034 nan 8.300 nan 0.000 0.602 114 A N 2.897 125.760 122.820 0.072 0.000 3.550 114 A HA -0.124 4.196 4.320 0.000 0.000 0.131 114 A C 1.572 179.151 177.584 -0.008 0.000 1.302 114 A CA 0.218 52.310 52.037 0.090 0.000 1.218 114 A CB -1.211 17.871 19.000 0.137 0.000 0.888 114 A HN 0.611 nan 8.150 nan 0.000 0.419 115 T N -0.184 114.373 114.554 0.005 0.000 2.867 115 T HA 0.043 4.393 4.350 0.000 0.000 0.268 115 T C 1.824 176.494 174.700 -0.051 0.000 1.057 115 T CA 1.596 63.686 62.100 -0.016 0.000 1.136 115 T CB -0.417 68.441 68.868 -0.016 0.000 0.874 115 T HN 0.419 nan 8.240 nan 0.000 0.466 116 L N 0.358 121.538 121.223 -0.072 0.000 2.131 116 L HA 0.047 4.387 4.340 0.000 0.000 0.210 116 L C 3.071 179.846 176.870 -0.159 0.000 1.092 116 L CA 1.356 56.133 54.840 -0.104 0.000 0.759 116 L CB -0.600 41.381 42.059 -0.129 0.000 0.903 116 L HN 0.469 nan 8.230 nan 0.000 0.435 117 A N -0.784 121.895 122.820 -0.235 0.000 1.970 117 A HA -0.105 4.215 4.320 0.000 0.000 0.216 117 A C 2.178 179.679 177.584 -0.138 0.000 1.170 117 A CA 0.603 52.490 52.037 -0.250 0.000 0.645 117 A CB -0.385 18.424 19.000 -0.319 0.000 0.816 117 A HN 0.358 nan 8.150 nan 0.000 0.447 118 L N -0.139 121.032 121.223 -0.086 0.000 1.955 118 L HA -0.190 4.150 4.340 0.000 0.000 0.213 118 L C 2.522 179.391 176.870 -0.002 0.000 1.072 118 L CA 1.793 56.596 54.840 -0.062 0.000 0.755 118 L CB -0.521 41.563 42.059 0.043 0.000 0.888 118 L HN 0.421 nan 8.230 nan 0.000 0.432 119 L N -0.726 120.549 121.223 0.086 0.000 2.129 119 L HA -0.190 4.150 4.340 0.000 0.000 0.212 119 L C 2.576 179.655 176.870 0.349 0.000 1.087 119 L CA 1.262 56.240 54.840 0.230 0.000 0.757 119 L CB -1.265 40.754 42.059 -0.068 0.000 0.896 119 L HN 0.394 nan 8.230 nan 0.000 0.434 120 G N 0.217 109.086 108.800 0.115 0.000 2.433 120 G HA2 -0.289 3.671 3.960 0.000 0.000 0.216 120 G HA3 -0.289 3.671 3.960 0.000 0.000 0.216 120 G C 1.796 176.689 174.900 -0.012 0.000 1.186 120 G CA 1.043 46.164 45.100 0.034 0.000 0.779 120 G HN 0.510 nan 8.290 nan 0.000 0.543 121 S N 0.215 115.878 115.700 -0.062 0.000 2.365 121 S HA -0.236 4.234 4.470 0.000 0.000 0.225 121 S C 2.145 176.819 174.600 0.123 0.000 1.039 121 S CA 1.661 59.831 58.200 -0.049 0.000 1.033 121 S CB -0.940 62.174 63.200 -0.143 0.000 0.887 121 S HN 0.537 nan 8.310 nan 0.000 0.447 122 Y N 2.197 122.679 120.300 0.304 0.000 2.242 122 Y HA -0.086 4.464 4.550 0.000 0.000 0.291 122 Y C 3.214 179.190 175.900 0.126 0.000 1.137 122 Y CA 1.194 59.432 58.100 0.231 0.000 1.181 122 Y CB -0.873 37.746 38.460 0.265 0.000 0.989 122 Y HN 0.283 nan 8.280 nan 0.000 0.527 123 T N 0.510 115.199 114.554 0.224 0.000 2.777 123 T HA -0.146 4.204 4.350 0.000 0.000 0.266 123 T C 1.814 176.435 174.700 -0.133 0.000 1.040 123 T CA 1.177 63.277 62.100 -0.000 0.000 1.141 123 T CB -0.220 68.636 68.868 -0.020 0.000 0.868 123 T HN 0.140 nan 8.240 nan 0.000 0.444 124 I N 1.352 121.785 120.570 -0.229 0.000 2.286 124 I HA -0.098 4.073 4.170 0.000 0.000 0.248 124 I C 2.622 178.570 176.117 -0.282 0.000 1.115 124 I CA 1.214 62.237 61.300 -0.462 0.000 1.392 124 I CB -1.151 36.488 38.000 -0.602 0.000 1.065 124 I HN 0.235 nan 8.210 nan 0.000 0.418 125 Q N 0.957 120.756 119.800 -0.001 0.000 1.993 125 Q HA -0.159 4.181 4.340 0.000 0.000 0.202 125 Q C 2.482 178.549 176.000 0.112 0.000 0.984 125 Q CA 2.359 58.283 55.803 0.203 0.000 0.837 125 Q CB -0.382 28.576 28.738 0.365 0.000 0.902 125 Q HN 0.608 nan 8.270 nan 0.000 0.423 126 S N 0.728 116.479 115.700 0.085 0.000 2.400 126 S HA -0.128 4.342 4.470 0.000 0.000 0.232 126 S C 1.694 176.322 174.600 0.046 0.000 1.025 126 S CA 0.953 59.190 58.200 0.061 0.000 0.993 126 S CB -0.133 63.104 63.200 0.061 0.000 0.808 126 S HN 0.250 nan 8.310 nan 0.000 0.478 127 E N 1.446 121.651 120.200 0.009 0.000 2.028 127 E HA 0.108 4.458 4.350 0.000 0.000 0.190 127 E C 2.108 178.750 176.600 0.070 0.000 0.984 127 E CA 0.894 57.324 56.400 0.049 0.000 0.800 127 E CB -0.255 29.437 29.700 -0.014 0.000 0.758 127 E HN 0.536 nan 8.360 nan 0.000 0.448 128 L N -0.741 120.491 121.223 0.014 0.000 2.416 128 L HA 0.193 4.533 4.340 0.000 0.000 0.216 128 L C 1.304 178.234 176.870 0.101 0.000 1.098 128 L CA 0.419 55.304 54.840 0.075 0.000 0.840 128 L CB -0.127 41.969 42.059 0.062 0.000 0.981 128 L HN 0.162 nan 8.230 nan 0.000 0.462 129 G N 0.231 109.104 108.800 0.120 0.000 2.627 129 G HA2 -0.198 3.762 3.960 0.000 0.000 0.214 129 G HA3 -0.198 3.762 3.960 0.000 0.000 0.214 129 G C -0.842 174.190 174.900 0.219 0.000 1.331 129 G CA -0.731 44.447 45.100 0.130 0.000 0.891 129 G HN 0.086 nan 8.290 nan 0.000 0.539 130 D N -0.247 120.241 120.400 0.147 0.000 2.472 130 D HA 0.200 4.841 4.640 0.000 0.000 0.237 130 D C 1.291 177.661 176.300 0.116 0.000 1.141 130 D CA 0.468 54.545 54.000 0.128 0.000 0.875 130 D CB 0.605 41.440 40.800 0.058 0.000 1.192 130 D HN 0.486 nan 8.370 nan 0.000 0.450 131 Y N 2.922 123.141 120.300 -0.134 0.000 1.885 131 Y HA -0.348 4.202 4.550 0.000 0.000 0.233 131 Y C 0.744 176.563 175.900 -0.135 0.000 1.104 131 Y CA 2.339 60.319 58.100 -0.199 0.000 1.045 131 Y CB -0.406 37.823 38.460 -0.385 0.000 0.906 131 Y HN 0.656 nan 8.280 nan 0.000 0.508 132 D N -0.748 119.212 120.400 -0.734 0.000 10.092 132 D HA -0.163 4.477 4.640 0.000 0.000 0.312 132 D C -2.714 172.979 176.300 -1.010 0.000 2.843 132 D CA 0.483 54.058 54.000 -0.709 0.000 2.551 132 D CB -0.190 40.419 40.800 -0.318 0.000 1.086 132 D HN 0.256 nan 8.370 nan 0.000 0.830 133 P HA 0.101 nan 4.420 nan 0.000 0.231 133 P C 0.081 177.343 177.300 -0.063 0.000 1.756 133 P CA 0.379 63.239 63.100 -0.399 0.000 0.990 133 P CB -0.388 31.203 31.700 -0.181 0.000 1.973 134 E N -0.599 119.504 120.200 -0.161 0.000 2.641 134 E HA 0.094 4.445 4.350 0.000 0.000 0.224 134 E C 0.172 176.574 176.600 -0.330 0.000 0.951 134 E CA -0.194 56.092 56.400 -0.190 0.000 1.102 134 E CB -0.030 29.564 29.700 -0.177 0.000 1.091 134 E HN 0.057 nan 8.360 nan 0.000 0.507 135 L N 3.146 124.218 121.223 -0.253 0.000 2.719 135 L HA 0.276 4.616 4.340 0.000 0.000 0.236 135 L C -0.043 176.809 176.870 -0.030 0.000 1.285 135 L CA -0.174 54.516 54.840 -0.251 0.000 1.222 135 L CB -0.972 40.717 42.059 -0.616 0.000 1.493 135 L HN 0.157 nan 8.230 nan 0.000 0.415 136 H N 0.214 119.290 119.070 0.010 0.000 2.942 136 H HA 0.210 4.766 4.556 0.000 0.000 0.384 136 H C 1.168 176.603 175.328 0.179 0.000 1.438 136 H CA 0.026 56.117 56.048 0.073 0.000 1.453 136 H CB 0.439 30.235 29.762 0.057 0.000 1.451 136 H HN 0.564 nan 8.280 nan 0.000 0.604 137 G N -0.948 108.020 108.800 0.281 0.000 3.260 137 G HA2 -0.242 3.719 3.960 0.000 0.000 0.608 137 G HA3 -0.242 3.719 3.960 0.000 0.000 0.608 137 G C 0.601 175.665 174.900 0.274 0.000 1.636 137 G CA 0.037 45.269 45.100 0.220 0.000 1.181 137 G HN 0.823 nan 8.290 nan 0.000 0.585 138 V N -1.397 118.630 119.914 0.188 0.000 3.387 138 V HA 0.365 4.485 4.120 0.000 0.000 0.353 138 V C 0.803 176.970 176.094 0.123 0.000 1.193 138 V CA 1.134 63.535 62.300 0.169 0.000 1.379 138 V CB -0.473 31.408 31.823 0.095 0.000 1.157 138 V HN 0.952 nan 8.190 nan 0.000 0.431 139 D N -0.785 119.719 120.400 0.174 0.000 2.740 139 D HA -0.010 4.630 4.640 0.000 0.000 0.305 139 D C 0.793 177.157 176.300 0.106 0.000 1.583 139 D CA -0.151 53.900 54.000 0.085 0.000 0.790 139 D CB -0.942 39.908 40.800 0.084 0.000 1.187 139 D HN 0.520 nan 8.370 nan 0.000 0.447 140 Y N -1.057 119.324 120.300 0.135 0.000 2.571 140 Y HA 0.234 4.784 4.550 0.000 0.000 0.294 140 Y C 1.444 177.462 175.900 0.197 0.000 1.141 140 Y CA -0.109 58.086 58.100 0.158 0.000 1.308 140 Y CB -0.369 38.197 38.460 0.177 0.000 1.002 140 Y HN -0.038 nan 8.280 nan 0.000 0.551 141 V N 0.522 120.219 119.914 -0.363 0.000 3.052 141 V HA -0.167 3.953 4.120 0.000 0.000 0.254 141 V C 2.522 178.660 176.094 0.072 0.000 1.100 141 V CA 1.310 63.491 62.300 -0.199 0.000 1.112 141 V CB -0.475 31.092 31.823 -0.426 0.000 0.738 141 V HN 0.683 nan 8.190 nan 0.000 0.469 142 S N 0.759 116.471 115.700 0.020 0.000 2.423 142 S HA -0.291 4.179 4.470 0.000 0.000 0.238 142 S C 1.110 175.739 174.600 0.048 0.000 1.028 142 S CA 2.162 60.384 58.200 0.037 0.000 1.000 142 S CB -0.602 62.615 63.200 0.029 0.000 0.797 142 S HN 0.670 nan 8.310 nan 0.000 0.487 143 D N 0.233 120.665 120.400 0.053 0.000 2.370 143 D HA 0.352 4.993 4.640 0.000 0.000 0.230 143 D C -0.825 175.303 176.300 -0.287 0.000 1.143 143 D CA 0.058 53.995 54.000 -0.105 0.000 0.834 143 D CB -0.060 40.637 40.800 -0.173 0.000 0.944 143 D HN 0.395 nan 8.370 nan 0.000 0.504 144 F N 0.646 120.581 119.950 -0.024 0.000 2.507 144 F HA 0.390 4.917 4.527 0.000 0.000 0.325 144 F C 0.130 175.918 175.800 -0.020 0.000 1.116 144 F CA -1.371 56.617 58.000 -0.020 0.000 0.930 144 F CB 1.469 40.449 39.000 -0.034 0.000 1.146 144 F HN -0.469 nan 8.300 nan 0.000 0.447 145 K N 4.364 124.848 120.400 0.141 0.000 2.310 145 K HA 0.357 4.677 4.320 0.000 0.000 0.290 145 K C 0.229 176.895 176.600 0.110 0.000 1.077 145 K CA 0.180 56.520 56.287 0.090 0.000 0.922 145 K CB 0.377 32.911 32.500 0.058 0.000 1.057 145 K HN 0.650 nan 8.250 nan 0.000 0.479 146 L N 0.749 122.018 121.223 0.077 0.000 2.701 146 L HA 0.431 4.771 4.340 0.000 0.000 0.238 146 L C 0.357 177.251 176.870 0.040 0.000 1.106 146 L CA -0.280 54.596 54.840 0.061 0.000 0.898 146 L CB 0.527 42.594 42.059 0.014 0.000 1.188 146 L HN 0.597 nan 8.230 nan 0.000 0.508 147 A N -0.372 122.466 122.820 0.031 0.000 2.606 147 A HA 0.589 4.909 4.320 0.000 0.000 0.293 147 A C -2.163 175.439 177.584 0.031 0.000 1.082 147 A CA -0.850 51.201 52.037 0.024 0.000 0.685 147 A CB 0.881 19.880 19.000 -0.001 0.000 1.284 147 A HN -0.203 nan 8.150 nan 0.000 0.408 148 P HA -0.215 nan 4.420 nan 0.000 0.216 148 P C 0.727 178.043 177.300 0.026 0.000 1.153 148 P CA 2.031 65.147 63.100 0.026 0.000 0.858 148 P CB -0.081 31.631 31.700 0.021 0.000 0.789 149 N N -0.363 118.356 118.700 0.031 0.000 2.236 149 N HA -0.080 4.660 4.740 0.000 0.000 0.195 149 N C 0.423 175.953 175.510 0.034 0.000 1.048 149 N CA 0.683 53.753 53.050 0.034 0.000 0.927 149 N CB -0.934 37.581 38.487 0.048 0.000 1.112 149 N HN 0.018 nan 8.380 nan 0.000 0.482 150 Q N 0.803 120.627 119.800 0.039 0.000 2.067 150 Q HA -0.077 4.264 4.340 0.000 0.000 0.270 150 Q C -1.161 174.865 176.000 0.044 0.000 0.987 150 Q CA 0.240 56.061 55.803 0.031 0.000 0.493 150 Q CB -1.822 26.932 28.738 0.026 0.000 0.795 150 Q HN 0.831 nan 8.270 nan 0.000 0.327 151 T N -2.620 111.978 114.554 0.073 0.000 2.909 151 T HA 0.460 4.810 4.350 0.000 0.000 0.286 151 T C 1.265 176.016 174.700 0.084 0.000 1.002 151 T CA -0.668 61.485 62.100 0.089 0.000 1.074 151 T CB 1.586 70.535 68.868 0.134 0.000 0.984 151 T HN 0.257 nan 8.240 nan 0.000 0.495 152 K N 0.412 120.849 120.400 0.062 0.000 2.281 152 K HA -0.113 4.207 4.320 0.000 0.000 0.203 152 K C 2.125 178.773 176.600 0.078 0.000 1.046 152 K CA 0.858 57.174 56.287 0.048 0.000 0.938 152 K CB 0.033 32.554 32.500 0.035 0.000 0.737 152 K HN 0.612 nan 8.250 nan 0.000 0.458 153 E N 0.983 121.259 120.200 0.127 0.000 2.204 153 E HA -0.157 4.193 4.350 0.000 0.000 0.195 153 E C 1.790 178.612 176.600 0.370 0.000 0.990 153 E CA 0.606 57.118 56.400 0.186 0.000 0.821 153 E CB 0.089 29.870 29.700 0.135 0.000 0.750 153 E HN 0.275 nan 8.360 nan 0.000 0.477 154 L N 0.657 122.061 121.223 0.301 0.000 2.068 154 L HA -0.099 4.242 4.340 0.000 0.000 0.204 154 L C 1.809 178.624 176.870 -0.091 0.000 1.076 154 L CA 1.391 56.218 54.840 -0.023 0.000 0.753 154 L CB -0.361 41.625 42.059 -0.123 0.000 0.910 154 L HN 0.063 nan 8.230 nan 0.000 0.439 155 E N -0.321 119.855 120.200 -0.040 0.000 2.267 155 E HA -0.226 4.124 4.350 0.000 0.000 0.197 155 E C 1.871 178.423 176.600 -0.081 0.000 0.998 155 E CA 0.822 57.174 56.400 -0.080 0.000 0.830 155 E CB 0.198 29.864 29.700 -0.057 0.000 0.751 155 E HN 0.453 nan 8.360 nan 0.000 0.491 156 E N 0.774 120.964 120.200 -0.017 0.000 2.016 156 E HA -0.150 4.200 4.350 0.000 0.000 0.190 156 E C 1.946 178.530 176.600 -0.026 0.000 0.985 156 E CA 0.904 57.298 56.400 -0.009 0.000 0.802 156 E CB -0.192 29.530 29.700 0.037 0.000 0.762 156 E HN -0.029 nan 8.360 nan 0.000 0.448 157 K N 1.064 121.469 120.400 0.009 0.000 2.113 157 K HA -0.102 4.218 4.320 0.000 0.000 0.208 157 K C 2.023 178.563 176.600 -0.099 0.000 1.047 157 K CA 0.937 57.215 56.287 -0.015 0.000 0.928 157 K CB -0.555 31.971 32.500 0.044 0.000 0.716 157 K HN -0.053 nan 8.250 nan 0.000 0.446 158 V N 0.700 120.531 119.914 -0.138 0.000 2.407 158 V HA -0.240 3.880 4.120 0.000 0.000 0.248 158 V C 2.285 178.291 176.094 -0.148 0.000 1.055 158 V CA 2.031 64.231 62.300 -0.166 0.000 1.049 158 V CB -0.401 31.310 31.823 -0.186 0.000 0.662 158 V HN 0.384 nan 8.190 nan 0.000 0.455 159 M N -0.593 118.925 119.600 -0.135 0.000 2.254 159 M HA -0.126 4.354 4.480 0.000 0.000 0.265 159 M C 2.180 178.411 176.300 -0.116 0.000 1.066 159 M CA 1.622 56.876 55.300 -0.077 0.000 1.123 159 M CB -0.356 32.195 32.600 -0.083 0.000 1.388 159 M HN 0.488 nan 8.290 nan 0.000 0.425 160 E N 1.559 121.677 120.200 -0.137 0.000 2.001 160 E HA -0.217 4.133 4.350 0.000 0.000 0.195 160 E C 1.920 178.363 176.600 -0.262 0.000 1.002 160 E CA 1.457 57.757 56.400 -0.166 0.000 0.819 160 E CB -0.267 29.366 29.700 -0.112 0.000 0.769 160 E HN 0.435 nan 8.360 nan 0.000 0.454 161 L N 0.316 121.360 121.223 -0.298 0.000 1.997 161 L HA -0.278 4.062 4.340 0.000 0.000 0.216 161 L C 2.944 179.234 176.870 -0.966 0.000 1.074 161 L CA 1.981 56.490 54.840 -0.552 0.000 0.763 161 L CB -0.945 40.846 42.059 -0.447 0.000 0.890 161 L HN 0.417 nan 8.230 nan 0.000 0.434 162 H N 0.549 119.211 119.070 -0.680 0.000 2.352 162 H HA -0.184 4.372 4.556 0.000 0.000 0.299 162 H C 2.172 177.294 175.328 -0.343 0.000 1.097 162 H CA 1.857 57.613 56.048 -0.487 0.000 1.311 162 H CB -0.004 29.677 29.762 -0.135 0.000 1.377 162 H HN 0.165 nan 8.280 nan 0.000 0.504 163 K N -0.392 119.684 120.400 -0.540 0.000 2.147 163 K HA -0.124 4.196 4.320 0.000 0.000 0.205 163 K C 2.537 178.939 176.600 -0.331 0.000 1.049 163 K CA 1.130 57.085 56.287 -0.553 0.000 0.936 163 K CB -0.084 32.075 32.500 -0.569 0.000 0.722 163 K HN 0.322 nan 8.250 nan 0.000 0.446 164 S N 0.277 115.768 115.700 -0.348 0.000 2.355 164 S HA -0.123 4.347 4.470 0.000 0.000 0.222 164 S C 0.703 175.295 174.600 -0.012 0.000 1.031 164 S CA 0.270 58.360 58.200 -0.184 0.000 0.993 164 S CB -0.341 62.739 63.200 -0.201 0.000 0.859 164 S HN 0.235 nan 8.310 nan 0.000 0.453 165 Y N 1.731 122.003 120.300 -0.045 0.000 2.578 165 Y HA 0.421 4.971 4.550 0.000 0.000 0.339 165 Y C 1.123 177.016 175.900 -0.012 0.000 1.231 165 Y CA -0.707 57.398 58.100 0.009 0.000 1.461 165 Y CB 0.384 38.884 38.460 0.068 0.000 1.323 165 Y HN 0.170 nan 8.280 nan 0.000 0.590 166 R N 0.902 121.514 120.500 0.187 0.000 2.647 166 R HA 0.104 4.444 4.340 0.000 0.000 0.260 166 R C -0.188 176.163 176.300 0.086 0.000 1.154 166 R CA -0.217 55.946 56.100 0.104 0.000 1.029 166 R CB 1.693 32.033 30.300 0.067 0.000 1.262 166 R HN 0.816 nan 8.270 nan 0.000 0.437 167 S N 1.472 117.216 115.700 0.073 0.000 2.857 167 S HA -0.209 4.261 4.470 0.000 0.000 0.268 167 S C 0.287 174.919 174.600 0.054 0.000 1.297 167 S CA 1.444 59.675 58.200 0.052 0.000 1.280 167 S CB -0.837 62.386 63.200 0.039 0.000 1.562 167 S HN 0.630 nan 8.310 nan 0.000 0.661 168 M N 3.240 122.886 119.600 0.076 0.000 2.238 168 M HA 0.341 4.821 4.480 0.000 0.000 0.350 168 M C 0.641 176.976 176.300 0.059 0.000 1.321 168 M CA 0.799 56.135 55.300 0.060 0.000 1.097 168 M CB 0.741 33.384 32.600 0.071 0.000 1.713 168 M HN 0.478 nan 8.290 nan 0.000 0.455 169 T N 2.861 117.433 114.554 0.031 0.000 2.874 169 T HA 0.430 4.780 4.350 0.000 0.000 0.281 169 T C -2.226 172.489 174.700 0.025 0.000 0.994 169 T CA -1.657 60.457 62.100 0.024 0.000 1.015 169 T CB 0.772 69.642 68.868 0.004 0.000 1.028 169 T HN 0.482 nan 8.240 nan 0.000 0.523 170 P HA -0.158 nan 4.420 nan 0.000 0.214 170 P C 1.817 179.121 177.300 0.008 0.000 1.169 170 P CA 1.967 65.076 63.100 0.016 0.000 0.908 170 P CB -0.396 31.291 31.700 -0.021 0.000 0.791 171 A N -0.583 122.230 122.820 -0.012 0.000 1.917 171 A HA -0.333 3.987 4.320 0.000 0.000 0.219 171 A C 2.230 179.804 177.584 -0.018 0.000 1.182 171 A CA 2.127 54.156 52.037 -0.013 0.000 0.633 171 A CB -1.463 17.524 19.000 -0.022 0.000 0.819 171 A HN 0.264 nan 8.150 nan 0.000 0.448 172 Q N -0.735 119.053 119.800 -0.022 0.000 2.020 172 Q HA -0.103 4.238 4.340 0.000 0.000 0.202 172 Q C 2.535 178.492 176.000 -0.073 0.000 0.982 172 Q CA 1.406 57.182 55.803 -0.045 0.000 0.838 172 Q CB -0.484 28.232 28.738 -0.035 0.000 0.899 172 Q HN 0.672 nan 8.270 nan 0.000 0.423 173 A N 1.993 124.797 122.820 -0.026 0.000 1.884 173 A HA -0.301 4.020 4.320 0.000 0.000 0.219 173 A C 1.742 179.314 177.584 -0.021 0.000 1.197 173 A CA 2.208 54.251 52.037 0.009 0.000 0.637 173 A CB -0.839 18.229 19.000 0.114 0.000 0.827 173 A HN 0.313 nan 8.150 nan 0.000 0.450 174 D N -0.677 119.729 120.400 0.011 0.000 2.144 174 D HA -0.119 4.522 4.640 0.000 0.000 0.199 174 D C 1.799 178.122 176.300 0.038 0.000 0.984 174 D CA 1.099 55.116 54.000 0.027 0.000 0.834 174 D CB -0.418 40.393 40.800 0.019 0.000 0.955 174 D HN 0.298 nan 8.370 nan 0.000 0.465 175 L N 1.311 122.518 121.223 -0.027 0.000 2.046 175 L HA -0.122 4.218 4.340 0.000 0.000 0.208 175 L C 2.052 178.852 176.870 -0.116 0.000 1.077 175 L CA 1.682 56.494 54.840 -0.047 0.000 0.747 175 L CB -0.583 41.441 42.059 -0.060 0.000 0.896 175 L HN -0.128 nan 8.230 nan 0.000 0.432 176 E N -1.038 119.004 120.200 -0.263 0.000 2.051 176 E HA -0.264 4.086 4.350 0.000 0.000 0.192 176 E C 2.152 178.475 176.600 -0.462 0.000 0.991 176 E CA 1.285 57.377 56.400 -0.513 0.000 0.799 176 E CB -0.512 28.551 29.700 -1.062 0.000 0.748 176 E HN 0.481 nan 8.360 nan 0.000 0.449 177 F N 1.545 121.208 119.950 -0.478 0.000 2.063 177 F HA -0.261 4.266 4.527 0.000 0.000 0.298 177 F C 2.241 177.998 175.800 -0.071 0.000 1.109 177 F CA 1.546 59.459 58.000 -0.146 0.000 1.212 177 F CB -0.414 38.584 39.000 -0.004 0.000 0.973 177 F HN -0.050 nan 8.300 nan 0.000 0.480 178 L N -0.047 121.296 121.223 0.200 0.000 2.012 178 L HA -0.223 4.118 4.340 0.000 0.000 0.210 178 L C 2.605 179.437 176.870 -0.063 0.000 1.073 178 L CA 1.500 56.413 54.840 0.121 0.000 0.748 178 L CB -0.882 41.259 42.059 0.137 0.000 0.891 178 L HN 0.126 nan 8.230 nan 0.000 0.431 179 E N 0.231 120.372 120.200 -0.097 0.000 2.130 179 E HA -0.217 4.134 4.350 0.000 0.000 0.196 179 E C 1.933 178.447 176.600 -0.144 0.000 0.998 179 E CA 1.158 57.485 56.400 -0.121 0.000 0.806 179 E CB -0.304 29.325 29.700 -0.118 0.000 0.738 179 E HN 0.546 nan 8.360 nan 0.000 0.459 180 N N 0.171 118.771 118.700 -0.166 0.000 2.135 180 N HA -0.079 4.661 4.740 0.000 0.000 0.186 180 N C 1.870 177.263 175.510 -0.195 0.000 1.027 180 N CA 1.134 54.088 53.050 -0.159 0.000 0.849 180 N CB -0.126 38.274 38.487 -0.144 0.000 1.002 180 N HN 0.084 nan 8.380 nan 0.000 0.425 181 A N 2.420 125.082 122.820 -0.262 0.000 1.902 181 A HA -0.178 4.142 4.320 0.000 0.000 0.217 181 A C 2.142 179.594 177.584 -0.220 0.000 1.181 181 A CA 1.346 53.270 52.037 -0.189 0.000 0.623 181 A CB -0.540 18.381 19.000 -0.133 0.000 0.818 181 A HN 0.213 nan 8.150 nan 0.000 0.443 182 K N 0.507 120.656 120.400 -0.419 0.000 2.160 182 K HA -0.219 4.101 4.320 0.000 0.000 0.206 182 K C 1.533 177.825 176.600 -0.514 0.000 1.047 182 K CA 1.997 57.791 56.287 -0.821 0.000 0.930 182 K CB -0.243 31.975 32.500 -0.469 0.000 0.720 182 K HN 0.535 nan 8.250 nan 0.000 0.450 183 K N 0.435 120.677 120.400 -0.265 0.000 2.366 183 K HA 0.063 4.384 4.320 0.000 0.000 0.198 183 K C 0.602 177.151 176.600 -0.086 0.000 1.044 183 K CA 0.061 56.259 56.287 -0.148 0.000 0.973 183 K CB -0.032 32.405 32.500 -0.105 0.000 0.767 183 K HN 0.081 nan 8.250 nan 0.000 0.475 184 L N 2.239 123.423 121.223 -0.065 0.000 2.456 184 L HA -0.017 4.323 4.340 0.000 0.000 0.272 184 L C 0.873 177.772 176.870 0.047 0.000 1.189 184 L CA -0.401 54.442 54.840 0.005 0.000 0.846 184 L CB 0.583 42.665 42.059 0.038 0.000 1.111 184 L HN 0.119 nan 8.230 nan 0.000 0.475 185 S N 3.150 118.875 115.700 0.042 0.000 2.617 185 S HA 0.263 4.733 4.470 0.000 0.000 0.259 185 S C 0.974 175.617 174.600 0.072 0.000 1.301 185 S CA -0.554 57.684 58.200 0.064 0.000 0.984 185 S CB 0.978 64.218 63.200 0.067 0.000 0.954 185 S HN 0.772 nan 8.310 nan 0.000 0.572 186 M N -2.619 117.026 119.600 0.075 0.000 2.880 186 M HA -0.215 4.265 4.480 0.000 0.000 0.173 186 M C 0.011 176.305 176.300 -0.010 0.000 0.657 186 M CA 1.113 56.421 55.300 0.014 0.000 0.661 186 M CB -2.828 29.752 32.600 -0.034 0.000 2.393 186 M HN 0.966 nan 8.290 nan 0.000 0.280 187 Y N 2.492 122.745 120.300 -0.080 0.000 2.729 187 Y HA 0.352 4.903 4.550 0.000 0.000 0.331 187 Y C 1.412 177.164 175.900 -0.247 0.000 1.208 187 Y CA 1.864 59.891 58.100 -0.123 0.000 1.521 187 Y CB 0.144 38.578 38.460 -0.042 0.000 1.233 187 Y HN 0.518 nan 8.280 nan 0.000 0.539 188 G N 3.793 111.878 108.800 -1.193 0.000 2.168 188 G HA2 -0.266 3.695 3.960 0.000 0.000 0.263 188 G HA3 -0.266 3.695 3.960 0.000 0.000 0.263 188 G C -0.349 174.204 174.900 -0.578 0.000 0.977 188 G CA 0.215 44.340 45.100 -1.624 0.000 0.659 188 G HN 0.778 nan 8.290 nan 0.000 0.533 189 V N 1.138 120.855 119.914 -0.329 0.000 2.405 189 V HA 0.387 4.507 4.120 0.000 0.000 0.264 189 V C 0.342 176.378 176.094 -0.097 0.000 1.048 189 V CA -0.025 62.216 62.300 -0.097 0.000 0.966 189 V CB 1.462 33.264 31.823 -0.035 0.000 1.015 189 V HN 0.385 nan 8.190 nan 0.000 0.477 190 D N 5.464 125.860 120.400 -0.008 0.000 2.380 190 D HA 0.346 4.986 4.640 0.000 0.000 0.230 190 D C -0.145 176.132 176.300 -0.038 0.000 1.154 190 D CA -0.180 53.799 54.000 -0.034 0.000 0.859 190 D CB 0.536 41.375 40.800 0.065 0.000 1.045 190 D HN 0.423 nan 8.370 nan 0.000 0.495 191 L N 4.174 125.298 121.223 -0.165 0.000 2.395 191 L HA 0.373 4.713 4.340 0.000 0.000 0.269 191 L C 0.317 176.979 176.870 -0.345 0.000 1.133 191 L CA -0.366 54.380 54.840 -0.158 0.000 0.812 191 L CB 0.867 42.816 42.059 -0.184 0.000 1.125 191 L HN 0.431 nan 8.230 nan 0.000 0.452 192 H N 2.331 121.313 119.070 -0.147 0.000 2.759 192 H HA 0.321 4.877 4.556 0.000 0.000 0.354 192 H C -0.935 174.304 175.328 -0.149 0.000 1.074 192 H CA -0.884 55.064 56.048 -0.167 0.000 1.226 192 H CB 2.150 31.787 29.762 -0.208 0.000 1.648 192 H HN 0.486 nan 8.280 nan 0.000 0.529 193 K N 1.469 121.848 120.400 -0.035 0.000 2.237 193 K HA 0.644 4.964 4.320 0.000 0.000 0.270 193 K C -0.323 176.258 176.600 -0.033 0.000 1.015 193 K CA -0.235 56.029 56.287 -0.040 0.000 0.949 193 K CB 1.298 33.770 32.500 -0.047 0.000 0.976 193 K HN 0.707 nan 8.250 nan 0.000 0.472 194 A N 2.340 125.148 122.820 -0.021 0.000 2.483 194 A HA 0.552 4.873 4.320 0.000 0.000 0.306 194 A C -1.718 175.903 177.584 0.062 0.000 1.137 194 A CA -0.945 51.097 52.037 0.008 0.000 0.626 194 A CB 1.183 20.162 19.000 -0.035 0.000 1.352 194 A HN 0.605 nan 8.150 nan 0.000 0.508 195 K N 0.677 121.155 120.400 0.130 0.000 2.498 195 K HA 0.503 4.823 4.320 0.000 0.000 0.254 195 K C -1.642 175.113 176.600 0.258 0.000 0.933 195 K CA -0.718 55.663 56.287 0.156 0.000 0.806 195 K CB 2.075 34.639 32.500 0.107 0.000 1.301 195 K HN 0.857 nan 8.250 nan 0.000 0.432 196 D N 1.032 121.588 120.400 0.259 0.000 2.371 196 D HA 0.027 4.667 4.640 0.000 0.000 0.242 196 D C 1.108 177.480 176.300 0.120 0.000 1.218 196 D CA -0.482 53.669 54.000 0.253 0.000 0.945 196 D CB 0.633 41.562 40.800 0.214 0.000 1.137 196 D HN 0.408 nan 8.370 nan 0.000 0.464 197 L N -0.971 120.278 121.223 0.043 0.000 2.081 197 L HA -0.178 4.162 4.340 0.000 0.000 0.212 197 L C 2.132 179.031 176.870 0.049 0.000 1.080 197 L CA 1.620 56.481 54.840 0.036 0.000 0.754 197 L CB -0.613 41.451 42.059 0.008 0.000 0.893 197 L HN 0.651 nan 8.230 nan 0.000 0.433 198 E N 0.225 120.456 120.200 0.051 0.000 2.438 198 E HA -0.031 4.319 4.350 0.000 0.000 0.192 198 E C 1.329 177.961 176.600 0.054 0.000 1.110 198 E CA 0.428 56.857 56.400 0.048 0.000 0.893 198 E CB -0.137 29.590 29.700 0.046 0.000 0.990 198 E HN 0.480 nan 8.360 nan 0.000 0.490 199 G N 0.372 109.210 108.800 0.064 0.000 2.175 199 G HA2 -0.305 3.656 3.960 0.000 0.000 0.265 199 G HA3 -0.305 3.656 3.960 0.000 0.000 0.265 199 G C 0.375 175.314 174.900 0.066 0.000 0.979 199 G CA 0.493 45.631 45.100 0.063 0.000 0.663 199 G HN 0.233 nan 8.290 nan 0.000 0.533 200 V N 0.822 120.781 119.914 0.076 0.000 2.686 200 V HA 0.254 4.374 4.120 0.000 0.000 0.295 200 V C 0.683 176.826 176.094 0.083 0.000 1.055 200 V CA -0.676 61.668 62.300 0.073 0.000 1.050 200 V CB 1.396 33.266 31.823 0.077 0.000 0.984 200 V HN 0.255 nan 8.190 nan 0.000 0.482 201 D N 4.202 124.640 120.400 0.065 0.000 2.342 201 D HA 0.304 4.944 4.640 0.000 0.000 0.260 201 D C 0.101 176.441 176.300 0.066 0.000 1.278 201 D CA 0.308 54.343 54.000 0.059 0.000 0.910 201 D CB 0.687 41.511 40.800 0.039 0.000 1.079 201 D HN 0.596 nan 8.370 nan 0.000 0.496 202 I N -0.702 119.915 120.570 0.078 0.000 3.436 202 I HA 0.607 4.777 4.170 0.000 0.000 0.296 202 I C -0.598 175.543 176.117 0.041 0.000 1.143 202 I CA -0.983 60.364 61.300 0.079 0.000 1.009 202 I CB 2.036 40.107 38.000 0.118 0.000 1.301 202 I HN 0.028 nan 8.210 nan 0.000 0.503 203 I N 2.493 123.092 120.570 0.048 0.000 2.512 203 I HA 0.353 4.524 4.170 0.000 0.000 0.287 203 I C -1.099 175.036 176.117 0.031 0.000 1.069 203 I CA -0.525 60.791 61.300 0.026 0.000 1.056 203 I CB 2.209 40.226 38.000 0.028 0.000 1.229 203 I HN 0.447 nan 8.210 nan 0.000 0.429 204 L N 5.843 127.031 121.223 -0.057 0.000 2.275 204 L HA 0.606 4.947 4.340 0.000 0.000 0.288 204 L C 0.487 177.377 176.870 0.033 0.000 1.046 204 L CA -0.496 54.284 54.840 -0.099 0.000 0.805 204 L CB 1.470 43.343 42.059 -0.309 0.000 1.193 204 L HN 0.618 nan 8.230 nan 0.000 0.426 205 G N 2.639 111.500 108.800 0.101 0.000 2.415 205 G HA2 0.589 4.549 3.960 0.000 0.000 0.327 205 G HA3 0.589 4.549 3.960 0.000 0.000 0.327 205 G C -1.064 173.897 174.900 0.101 0.000 1.182 205 G CA -0.320 44.862 45.100 0.137 0.000 0.924 205 G HN 0.300 nan 8.290 nan 0.000 0.470 206 V N 1.692 121.675 119.914 0.115 0.000 2.444 206 V HA 0.568 4.688 4.120 0.000 0.000 0.294 206 V C 0.309 176.535 176.094 0.221 0.000 1.022 206 V CA -0.644 61.739 62.300 0.139 0.000 0.850 206 V CB 0.557 32.403 31.823 0.039 0.000 0.992 206 V HN 1.209 nan 8.190 nan 0.000 0.426 207 C N 2.478 122.005 119.300 0.379 0.000 3.295 207 C HA 0.669 5.130 4.460 0.000 0.000 0.370 207 C C 2.049 177.454 174.990 0.691 0.000 1.974 207 C CA 0.234 59.549 59.018 0.496 0.000 1.282 207 C CB 1.125 28.998 27.740 0.221 0.000 2.380 207 C HN 0.802 nan 8.230 nan 0.000 0.443 208 S N 1.177 117.073 115.700 0.325 0.000 2.368 208 S HA -0.113 4.357 4.470 0.000 0.000 0.224 208 S C 1.512 176.137 174.600 0.042 0.000 1.029 208 S CA 1.865 59.982 58.200 -0.138 0.000 0.988 208 S CB -1.113 61.579 63.200 -0.848 0.000 0.838 208 S HN 0.903 nan 8.310 nan 0.000 0.462 209 S N 1.475 117.164 115.700 -0.019 0.000 2.493 209 S HA 0.353 4.824 4.470 0.000 0.000 0.243 209 S C 1.208 175.648 174.600 -0.268 0.000 0.991 209 S CA 0.677 58.826 58.200 -0.086 0.000 0.957 209 S CB -0.975 62.187 63.200 -0.063 0.000 0.756 209 S HN 1.233 nan 8.310 nan 0.000 0.521 210 G N 0.105 108.556 108.800 -0.582 0.000 2.318 210 G HA2 -0.056 3.904 3.960 0.000 0.000 0.367 210 G HA3 -0.056 3.904 3.960 0.000 0.000 0.367 210 G C -1.275 173.026 174.900 -0.997 0.000 1.260 210 G CA -0.821 43.402 45.100 -1.462 0.000 1.055 210 G HN 0.207 nan 8.290 nan 0.000 0.484 211 L N 1.037 121.771 121.223 -0.814 0.000 2.290 211 L HA 0.648 4.988 4.340 0.000 0.000 0.284 211 L C -0.064 176.800 176.870 -0.009 0.000 1.078 211 L CA -0.638 54.065 54.840 -0.228 0.000 0.815 211 L CB 0.393 42.475 42.059 0.040 0.000 1.162 211 L HN 0.474 nan 8.230 nan 0.000 0.435 212 L N 5.541 126.752 121.223 -0.021 0.000 2.334 212 L HA 0.594 4.934 4.340 0.000 0.000 0.276 212 L C -0.455 176.372 176.870 -0.071 0.000 1.014 212 L CA -0.923 53.867 54.840 -0.083 0.000 0.815 212 L CB 1.915 43.916 42.059 -0.096 0.000 1.268 212 L HN 0.255 nan 8.230 nan 0.000 0.428 213 V N 1.964 121.776 119.914 -0.169 0.000 2.547 213 V HA 0.494 4.614 4.120 0.000 0.000 0.299 213 V C -1.035 174.893 176.094 -0.277 0.000 1.040 213 V CA -0.577 61.661 62.300 -0.105 0.000 0.913 213 V CB 1.721 33.572 31.823 0.046 0.000 0.992 213 V HN 0.454 nan 8.190 nan 0.000 0.449 214 Y N 2.036 122.327 120.300 -0.015 0.000 2.492 214 Y HA 0.585 5.135 4.550 0.000 0.000 0.346 214 Y C -0.072 175.830 175.900 0.004 0.000 0.997 214 Y CA -0.872 57.222 58.100 -0.010 0.000 1.025 214 Y CB 2.247 40.692 38.460 -0.026 0.000 1.263 214 Y HN 0.463 nan 8.280 nan 0.000 0.454 215 K N 3.092 123.599 120.400 0.179 0.000 2.640 215 K HA 0.291 4.611 4.320 0.000 0.000 0.245 215 K C -0.951 175.709 176.600 0.100 0.000 0.962 215 K CA -0.200 56.156 56.287 0.114 0.000 0.896 215 K CB 0.693 33.245 32.500 0.087 0.000 1.147 215 K HN 0.903 nan 8.250 nan 0.000 0.445 216 D N 1.167 121.612 120.400 0.075 0.000 4.295 216 D HA -0.198 4.442 4.640 0.000 0.000 0.191 216 D C -0.206 176.126 176.300 0.053 0.000 1.005 216 D CA 1.502 55.531 54.000 0.048 0.000 2.235 216 D CB -0.411 40.415 40.800 0.043 0.000 1.149 216 D HN 0.512 nan 8.370 nan 0.000 0.414 217 K N 0.082 120.539 120.400 0.095 0.000 2.507 217 K HA 0.524 4.844 4.320 0.000 0.000 0.284 217 K C -0.613 176.116 176.600 0.215 0.000 1.038 217 K CA -0.896 55.467 56.287 0.126 0.000 0.903 217 K CB 1.601 34.136 32.500 0.059 0.000 1.531 217 K HN 0.313 nan 8.250 nan 0.000 0.430 218 L N 1.048 122.432 121.223 0.268 0.000 1.435 218 L HA -0.228 4.112 4.340 0.000 0.000 0.394 218 L C 0.200 177.091 176.870 0.035 0.000 1.004 218 L CA 0.737 55.687 54.840 0.183 0.000 1.225 218 L CB -0.769 41.335 42.059 0.074 0.000 0.571 218 L HN 0.736 nan 8.230 nan 0.000 0.324 219 R N 4.401 124.785 120.500 -0.193 0.000 2.583 219 R HA 0.087 4.427 4.340 0.000 0.000 0.274 219 R C 1.177 177.309 176.300 -0.280 0.000 0.998 219 R CA 0.225 56.005 56.100 -0.533 0.000 1.081 219 R CB 0.743 30.795 30.300 -0.413 0.000 0.940 219 R HN 0.578 nan 8.270 nan 0.000 0.413 220 I N 0.423 120.821 120.570 -0.286 0.000 4.312 220 I HA 0.069 4.239 4.170 0.000 0.000 0.324 220 I C 0.138 176.155 176.117 -0.167 0.000 1.298 220 I CA 0.176 61.389 61.300 -0.145 0.000 1.231 220 I CB 0.307 38.271 38.000 -0.059 0.000 1.152 220 I HN 0.514 nan 8.210 nan 0.000 0.421 221 N N 1.053 119.606 118.700 -0.246 0.000 2.504 221 N HA 0.350 5.091 4.740 0.000 0.000 0.268 221 N C -1.223 174.032 175.510 -0.424 0.000 1.184 221 N CA -0.534 52.302 53.050 -0.357 0.000 0.875 221 N CB 2.977 41.250 38.487 -0.357 0.000 1.630 221 N HN -0.046 nan 8.380 nan 0.000 0.486 222 R N 2.169 122.342 120.500 -0.545 0.000 2.680 222 R HA 0.315 4.655 4.340 0.000 0.000 0.278 222 R C -1.296 174.754 176.300 -0.416 0.000 1.582 222 R CA -0.400 55.468 56.100 -0.388 0.000 1.177 222 R CB 0.049 30.198 30.300 -0.251 0.000 1.232 222 R HN 0.361 nan 8.270 nan 0.000 0.528 223 F N 5.052 124.937 119.950 -0.108 0.000 2.423 223 F HA 0.339 4.867 4.527 0.000 0.000 0.356 223 F C -1.771 173.925 175.800 -0.173 0.000 1.170 223 F CA -2.417 55.539 58.000 -0.073 0.000 1.163 223 F CB 0.906 39.907 39.000 0.003 0.000 1.318 223 F HN 0.255 nan 8.300 nan 0.000 0.569 224 P HA -0.058 nan 4.420 nan 0.000 0.266 224 P C 0.501 177.899 177.300 0.163 0.000 1.215 224 P CA 0.160 63.257 63.100 -0.006 0.000 0.763 224 P CB 0.386 32.105 31.700 0.033 0.000 0.806 225 W N 4.884 126.302 121.300 0.198 0.000 2.275 225 W HA -0.230 4.430 4.660 0.000 0.000 0.321 225 W C -0.653 175.922 176.519 0.094 0.000 1.269 225 W CA 0.817 58.280 57.345 0.196 0.000 1.274 225 W CB -2.354 27.163 29.460 0.096 0.000 1.141 225 W HN 0.519 nan 8.180 nan 0.000 0.493 226 P HA -0.200 nan 4.420 nan 0.000 0.217 226 P C 0.762 178.179 177.300 0.196 0.000 1.148 226 P CA 2.245 65.444 63.100 0.166 0.000 0.828 226 P CB -0.250 31.520 31.700 0.117 0.000 0.783 227 K N -1.132 119.394 120.400 0.211 0.000 2.570 227 K HA 0.237 4.557 4.320 0.000 0.000 0.210 227 K C -0.682 176.054 176.600 0.226 0.000 1.048 227 K CA -0.074 56.319 56.287 0.178 0.000 1.167 227 K CB 0.122 32.699 32.500 0.128 0.000 0.892 227 K HN -0.133 nan 8.250 nan 0.000 0.480 228 V N 2.516 122.638 119.914 0.346 0.000 2.328 228 V HA 0.161 4.281 4.120 0.000 0.000 0.278 228 V C 1.075 177.313 176.094 0.240 0.000 1.021 228 V CA -0.624 61.880 62.300 0.340 0.000 0.838 228 V CB 1.209 33.382 31.823 0.583 0.000 0.999 228 V HN 0.394 nan 8.190 nan 0.000 0.447 229 L N 3.146 124.434 121.223 0.109 0.000 2.127 229 L HA 0.237 4.577 4.340 0.000 0.000 0.203 229 L C 1.089 177.953 176.870 -0.009 0.000 1.080 229 L CA 1.136 56.007 54.840 0.053 0.000 0.768 229 L CB 0.131 42.204 42.059 0.023 0.000 0.924 229 L HN 0.572 nan 8.230 nan 0.000 0.444 230 K N -0.068 120.322 120.400 -0.017 0.000 2.551 230 K HA 0.545 4.865 4.320 0.000 0.000 0.269 230 K C -1.745 174.858 176.600 0.005 0.000 0.949 230 K CA -0.588 55.687 56.287 -0.020 0.000 0.849 230 K CB 2.376 34.873 32.500 -0.005 0.000 1.411 230 K HN -0.107 nan 8.250 nan 0.000 0.432 231 I N 2.059 122.671 120.570 0.071 0.000 2.582 231 I HA 0.433 4.603 4.170 0.000 0.000 0.292 231 I C -0.916 175.385 176.117 0.307 0.000 1.066 231 I CA -0.603 60.783 61.300 0.144 0.000 1.053 231 I CB 2.283 40.416 38.000 0.220 0.000 1.241 231 I HN 0.812 nan 8.210 nan 0.000 0.421 232 S N 3.565 119.340 115.700 0.126 0.000 2.615 232 S HA 0.694 5.164 4.470 0.000 0.000 0.268 232 S C -1.520 173.073 174.600 -0.012 0.000 1.146 232 S CA -0.964 57.222 58.200 -0.024 0.000 0.818 232 S CB 1.866 65.042 63.200 -0.041 0.000 1.111 232 S HN 0.676 nan 8.310 nan 0.000 0.465 233 Y N -0.695 119.432 120.300 -0.289 0.000 2.562 233 Y HA 0.853 5.404 4.550 0.000 0.000 0.345 233 Y C -1.162 174.696 175.900 -0.070 0.000 1.045 233 Y CA -1.087 56.936 58.100 -0.129 0.000 1.028 233 Y CB 1.605 40.057 38.460 -0.014 0.000 1.297 233 Y HN 0.963 nan 8.280 nan 0.000 0.463 234 K N 4.015 124.361 120.400 -0.091 0.000 2.615 234 K HA 0.525 4.845 4.320 0.000 0.000 0.249 234 K C -0.566 176.062 176.600 0.046 0.000 0.977 234 K CA -0.556 55.659 56.287 -0.120 0.000 0.833 234 K CB 0.783 33.304 32.500 0.035 0.000 1.208 234 K HN 0.893 nan 8.250 nan 0.000 0.443 235 R N -0.003 120.545 120.500 0.079 0.000 3.938 235 R HA -0.186 4.154 4.340 0.000 0.000 0.421 235 R C 0.470 176.922 176.300 0.254 0.000 0.241 235 R CA 1.656 57.856 56.100 0.167 0.000 1.341 235 R CB -1.990 28.371 30.300 0.101 0.000 1.049 235 R HN 0.915 nan 8.270 nan 0.000 0.540 236 S N 0.191 115.999 115.700 0.180 0.000 2.803 236 S HA 0.253 4.723 4.470 0.000 0.000 0.228 236 S C -0.019 174.637 174.600 0.092 0.000 0.953 236 S CA 0.002 58.290 58.200 0.147 0.000 0.983 236 S CB 0.119 63.384 63.200 0.109 0.000 0.784 236 S HN 0.390 nan 8.310 nan 0.000 0.498 237 S N 1.797 117.526 115.700 0.047 0.000 2.462 237 S HA 0.611 5.081 4.470 0.000 0.000 0.294 237 S C -1.013 173.399 174.600 -0.315 0.000 1.144 237 S CA -0.584 57.498 58.200 -0.197 0.000 1.088 237 S CB 0.647 63.688 63.200 -0.264 0.000 1.009 237 S HN 0.510 nan 8.310 nan 0.000 0.484 238 F N 3.901 123.522 119.950 -0.548 0.000 2.444 238 F HA 0.690 5.217 4.527 0.000 0.000 0.342 238 F C -1.523 173.966 175.800 -0.519 0.000 1.121 238 F CA -1.383 56.426 58.000 -0.319 0.000 0.997 238 F CB 0.512 39.527 39.000 0.025 0.000 1.130 238 F HN 0.489 nan 8.300 nan 0.000 0.454 239 F N 7.375 127.009 119.950 -0.527 0.000 2.547 239 F HA 0.607 5.134 4.527 0.000 0.000 0.316 239 F C -0.382 175.112 175.800 -0.511 0.000 1.121 239 F CA -1.085 56.666 58.000 -0.415 0.000 0.911 239 F CB 1.768 40.636 39.000 -0.220 0.000 1.179 239 F HN 0.352 nan 8.300 nan 0.000 0.443 240 I N 0.411 120.883 120.570 -0.164 0.000 2.689 240 I HA 0.651 4.821 4.170 0.000 0.000 0.299 240 I C -1.361 174.709 176.117 -0.078 0.000 1.059 240 I CA -1.138 60.085 61.300 -0.128 0.000 1.055 240 I CB 2.305 40.235 38.000 -0.117 0.000 1.243 240 I HN 0.315 nan 8.210 nan 0.000 0.425 241 K N 6.927 127.303 120.400 -0.040 0.000 2.425 241 K HA 0.536 4.856 4.320 0.000 0.000 0.259 241 K C -0.824 175.777 176.600 0.003 0.000 0.978 241 K CA -0.369 55.901 56.287 -0.028 0.000 0.883 241 K CB 2.399 34.881 32.500 -0.029 0.000 1.110 241 K HN 0.855 nan 8.250 nan 0.000 0.436 242 I N 2.139 122.718 120.570 0.015 0.000 2.488 242 I HA 0.295 4.465 4.170 0.000 0.000 0.299 242 I C 0.269 176.375 176.117 -0.018 0.000 0.984 242 I CA -0.751 60.593 61.300 0.074 0.000 1.250 242 I CB 1.231 39.359 38.000 0.214 0.000 1.389 242 I HN 0.515 nan 8.210 nan 0.000 0.488 243 R N 5.390 125.880 120.500 -0.016 0.000 3.038 243 R HA 0.240 4.580 4.340 0.000 0.000 0.263 243 R C -1.900 174.226 176.300 -0.290 0.000 1.208 243 R CA -0.847 55.181 56.100 -0.121 0.000 1.116 243 R CB -0.736 29.544 30.300 -0.033 0.000 1.045 243 R HN 0.496 nan 8.270 nan 0.000 0.549 244 P HA -0.099 nan 4.420 nan 0.000 0.212 244 P C 0.159 177.452 177.300 -0.012 0.000 1.180 244 P CA 0.970 63.834 63.100 -0.393 0.000 0.770 244 P CB 0.100 31.729 31.700 -0.117 0.000 0.568 245 G N -2.048 106.818 108.800 0.110 0.000 3.504 245 G HA2 0.038 3.998 3.960 0.000 0.000 0.157 245 G HA3 0.038 3.998 3.960 0.000 0.000 0.157 245 G C 0.785 175.737 174.900 0.087 0.000 1.245 245 G CA 0.341 45.523 45.100 0.136 0.000 1.410 245 G HN 0.321 nan 8.290 nan 0.000 0.731 246 E N 0.443 120.695 120.200 0.087 0.000 2.230 246 E HA 0.084 4.434 4.350 0.000 0.000 0.192 246 E C 1.705 178.338 176.600 0.055 0.000 0.987 246 E CA 1.224 57.658 56.400 0.057 0.000 0.841 246 E CB -0.024 29.704 29.700 0.047 0.000 0.783 246 E HN 0.472 nan 8.360 nan 0.000 0.481 247 Q N 0.350 120.194 119.800 0.074 0.000 2.796 247 Q HA 0.273 4.613 4.340 0.000 0.000 0.178 247 Q C -0.384 175.648 176.000 0.054 0.000 1.063 247 Q CA -0.225 55.616 55.803 0.063 0.000 0.848 247 Q CB -0.114 28.669 28.738 0.076 0.000 3.016 247 Q HN 0.111 nan 8.270 nan 0.000 0.413 248 E N -0.548 119.679 120.200 0.046 0.000 4.176 248 E HA 0.122 4.473 4.350 0.000 0.000 0.222 248 E C -0.244 176.367 176.600 0.018 0.000 1.142 248 E CA 0.043 56.454 56.400 0.019 0.000 1.400 248 E CB 0.940 30.648 29.700 0.015 0.000 1.206 248 E HN 0.554 nan 8.360 nan 0.000 0.413 249 Q N 0.094 119.919 119.800 0.043 0.000 2.619 249 Q HA 0.092 4.433 4.340 0.000 0.000 0.230 249 Q C -0.092 175.944 176.000 0.060 0.000 0.871 249 Q CA 0.221 56.058 55.803 0.056 0.000 0.934 249 Q CB 0.404 29.194 28.738 0.086 0.000 1.183 249 Q HN 0.386 nan 8.270 nan 0.000 0.631 250 Y N 1.981 122.294 120.300 0.021 0.000 2.304 250 Y HA 0.481 5.031 4.550 0.000 0.000 0.328 250 Y C -1.163 174.754 175.900 0.028 0.000 1.123 250 Y CA -0.729 57.383 58.100 0.020 0.000 1.218 250 Y CB 0.732 39.204 38.460 0.020 0.000 1.207 250 Y HN 0.147 nan 8.280 nan 0.000 0.495 251 E N 3.630 123.594 120.200 -0.393 0.000 2.255 251 E HA 0.474 4.825 4.350 0.000 0.000 0.256 251 E C -1.245 175.273 176.600 -0.138 0.000 0.887 251 E CA -0.825 55.306 56.400 -0.448 0.000 0.782 251 E CB 1.326 30.899 29.700 -0.212 0.000 1.214 251 E HN 0.727 nan 8.360 nan 0.000 0.417 252 S N 2.620 118.289 115.700 -0.051 0.000 2.719 252 S HA 0.676 5.147 4.470 0.000 0.000 0.285 252 S C 0.024 174.661 174.600 0.063 0.000 1.137 252 S CA -0.538 57.761 58.200 0.165 0.000 1.012 252 S CB 1.600 65.057 63.200 0.427 0.000 1.134 252 S HN 0.444 nan 8.310 nan 0.000 0.544 253 T N 0.559 115.143 114.554 0.051 0.000 2.900 253 T HA 0.696 5.046 4.350 0.000 0.000 0.295 253 T C -1.230 173.461 174.700 -0.015 0.000 1.044 253 T CA -0.343 61.751 62.100 -0.010 0.000 0.995 253 T CB 0.981 69.813 68.868 -0.061 0.000 1.072 253 T HN 0.518 nan 8.240 nan 0.000 0.473 254 I N 1.083 121.613 120.570 -0.067 0.000 2.785 254 I HA 0.796 4.967 4.170 0.000 0.000 0.302 254 I C 0.385 176.389 176.117 -0.188 0.000 1.069 254 I CA -0.418 60.793 61.300 -0.149 0.000 1.045 254 I CB 2.346 40.222 38.000 -0.206 0.000 1.236 254 I HN 0.826 nan 8.210 nan 0.000 0.429 255 G N 2.861 111.424 108.800 -0.395 0.000 2.696 255 G HA2 0.791 4.751 3.960 0.000 0.000 0.295 255 G HA3 0.791 4.751 3.960 0.000 0.000 0.295 255 G C -1.760 172.713 174.900 -0.711 0.000 1.398 255 G CA -0.406 44.497 45.100 -0.328 0.000 0.920 255 G HN 0.236 nan 8.290 nan 0.000 0.492 256 F N -0.400 119.601 119.950 0.086 0.000 2.629 256 F HA 0.706 5.233 4.527 0.000 0.000 0.316 256 F C 0.014 175.835 175.800 0.035 0.000 1.081 256 F CA -1.196 56.858 58.000 0.090 0.000 0.954 256 F CB 2.758 41.834 39.000 0.127 0.000 1.337 256 F HN 0.364 nan 8.300 nan 0.000 0.474 257 K N 1.825 122.365 120.400 0.232 0.000 2.265 257 K HA 0.658 4.978 4.320 0.000 0.000 0.267 257 K C -1.491 175.174 176.600 0.108 0.000 0.994 257 K CA -0.075 56.289 56.287 0.128 0.000 0.860 257 K CB 0.586 33.145 32.500 0.098 0.000 1.099 257 K HN 0.642 nan 8.250 nan 0.000 0.448 258 L N 6.283 127.553 121.223 0.079 0.000 2.358 258 L HA 0.469 4.809 4.340 0.000 0.000 0.268 258 L C -1.504 175.386 176.870 0.032 0.000 1.032 258 L CA -2.405 52.456 54.840 0.035 0.000 0.805 258 L CB 1.362 43.424 42.059 0.005 0.000 1.253 258 L HN 0.589 nan 8.230 nan 0.000 0.452 259 P HA -0.096 nan 4.420 nan 0.000 0.218 259 P C -0.339 176.968 177.300 0.011 0.000 1.148 259 P CA 0.861 63.965 63.100 0.006 0.000 0.822 259 P CB 0.253 31.944 31.700 -0.015 0.000 0.784 260 S N -3.082 112.616 115.700 -0.004 0.000 2.615 260 S HA 0.243 4.714 4.470 0.000 0.000 0.269 260 S C 0.576 175.184 174.600 0.013 0.000 1.161 260 S CA -0.700 57.499 58.200 -0.001 0.000 0.817 260 S CB 0.136 63.275 63.200 -0.101 0.000 1.131 260 S HN 0.124 nan 8.310 nan 0.000 0.467 261 Y N 0.677 121.021 120.300 0.074 0.000 2.333 261 Y HA 0.104 4.654 4.550 0.000 0.000 0.290 261 Y C 2.304 178.248 175.900 0.073 0.000 1.144 261 Y CA 1.320 59.497 58.100 0.129 0.000 1.228 261 Y CB -0.342 38.209 38.460 0.153 0.000 0.985 261 Y HN 0.734 nan 8.280 nan 0.000 0.542 262 R N 1.222 121.261 120.500 -0.768 0.000 2.066 262 R HA -0.091 4.249 4.340 0.000 0.000 0.232 262 R C 2.418 178.561 176.300 -0.262 0.000 1.131 262 R CA 1.339 57.077 56.100 -0.602 0.000 0.955 262 R CB -0.607 29.325 30.300 -0.613 0.000 0.851 262 R HN 0.461 nan 8.270 nan 0.000 0.432 263 A N 0.957 123.663 122.820 -0.191 0.000 1.902 263 A HA -0.110 4.210 4.320 0.000 0.000 0.217 263 A C 2.389 179.897 177.584 -0.127 0.000 1.181 263 A CA 1.769 53.734 52.037 -0.120 0.000 0.623 263 A CB -0.817 18.134 19.000 -0.082 0.000 0.818 263 A HN 0.569 nan 8.150 nan 0.000 0.443 264 A N -0.267 122.502 122.820 -0.085 0.000 1.877 264 A HA -0.188 4.132 4.320 0.000 0.000 0.216 264 A C 2.153 179.627 177.584 -0.183 0.000 1.186 264 A CA 2.041 54.058 52.037 -0.033 0.000 0.620 264 A CB -0.501 18.593 19.000 0.156 0.000 0.822 264 A HN 0.540 nan 8.150 nan 0.000 0.443 265 K N -0.145 119.986 120.400 -0.447 0.000 2.147 265 K HA -0.182 4.138 4.320 0.000 0.000 0.205 265 K C 2.117 178.644 176.600 -0.122 0.000 1.049 265 K CA 1.731 57.624 56.287 -0.656 0.000 0.936 265 K CB -0.136 32.085 32.500 -0.465 0.000 0.722 265 K HN 0.503 nan 8.250 nan 0.000 0.446 266 K N 0.499 120.825 120.400 -0.123 0.000 2.007 266 K HA -0.144 4.177 4.320 0.000 0.000 0.206 266 K C 2.098 178.612 176.600 -0.144 0.000 1.047 266 K CA 1.109 57.350 56.287 -0.077 0.000 0.937 266 K CB -0.184 32.277 32.500 -0.067 0.000 0.718 266 K HN 0.112 nan 8.250 nan 0.000 0.438 267 L N 0.637 121.688 121.223 -0.286 0.000 2.191 267 L HA -0.107 4.233 4.340 0.000 0.000 0.212 267 L C 1.898 178.599 176.870 -0.281 0.000 1.103 267 L CA 1.662 56.157 54.840 -0.576 0.000 0.769 267 L CB -0.673 40.883 42.059 -0.838 0.000 0.908 267 L HN 0.475 nan 8.230 nan 0.000 0.438 268 W N 0.515 121.748 121.300 -0.112 0.000 2.409 268 W HA -0.129 4.531 4.660 0.000 0.000 0.299 268 W C 2.554 179.120 176.519 0.079 0.000 1.203 268 W CA 1.822 59.297 57.345 0.217 0.000 1.298 268 W CB -0.125 29.446 29.460 0.185 0.000 1.127 268 W HN 0.078 nan 8.180 nan 0.000 0.528 269 K N -0.035 120.161 120.400 -0.341 0.000 2.025 269 K HA -0.169 4.151 4.320 0.000 0.000 0.207 269 K C 1.925 178.314 176.600 -0.351 0.000 1.049 269 K CA 1.976 57.945 56.287 -0.530 0.000 0.933 269 K CB -0.565 31.820 32.500 -0.191 0.000 0.714 269 K HN 0.047 nan 8.250 nan 0.000 0.438 270 V N 0.729 120.524 119.914 -0.198 0.000 2.255 270 V HA -0.381 3.739 4.120 0.000 0.000 0.247 270 V C 2.416 178.415 176.094 -0.159 0.000 1.051 270 V CA 1.937 64.154 62.300 -0.139 0.000 1.018 270 V CB -0.437 31.321 31.823 -0.109 0.000 0.641 270 V HN 0.540 nan 8.190 nan 0.000 0.445 271 C N -0.782 118.437 119.300 -0.134 0.000 2.413 271 C HA -0.123 4.337 4.460 0.000 0.000 0.277 271 C C 2.731 177.563 174.990 -0.262 0.000 1.265 271 C CA 1.015 60.030 59.018 -0.005 0.000 1.752 271 C CB -0.884 27.042 27.740 0.311 0.000 1.998 271 C HN 0.463 nan 8.230 nan 0.000 0.489 272 V N 0.508 120.213 119.914 -0.348 0.000 2.548 272 V HA -0.170 3.950 4.120 0.000 0.000 0.249 272 V C 2.288 178.216 176.094 -0.277 0.000 1.055 272 V CA 1.816 63.889 62.300 -0.380 0.000 1.065 272 V CB -0.628 30.831 31.823 -0.607 0.000 0.681 272 V HN 0.611 nan 8.190 nan 0.000 0.462 273 E N -1.083 118.991 120.200 -0.211 0.000 2.107 273 E HA -0.159 4.191 4.350 0.000 0.000 0.191 273 E C 2.138 178.735 176.600 -0.006 0.000 0.982 273 E CA 1.034 57.393 56.400 -0.070 0.000 0.809 273 E CB -0.124 29.594 29.700 0.031 0.000 0.756 273 E HN 0.716 nan 8.360 nan 0.000 0.459 274 H N -0.515 118.452 119.070 -0.173 0.000 2.333 274 H HA -0.093 4.463 4.556 0.000 0.000 0.302 274 H C 2.356 177.264 175.328 -0.700 0.000 1.075 274 H CA 1.106 57.029 56.048 -0.208 0.000 1.348 274 H CB 0.007 29.840 29.762 0.117 0.000 1.393 274 H HN 0.243 nan 8.280 nan 0.000 0.509 275 H N 0.854 119.200 119.070 -1.205 0.000 2.353 275 H HA -0.117 4.439 4.556 0.000 0.000 0.298 275 H C 1.556 176.622 175.328 -0.437 0.000 1.103 275 H CA 1.978 57.382 56.048 -1.074 0.000 1.293 275 H CB 0.078 29.386 29.762 -0.756 0.000 1.372 275 H HN 0.247 nan 8.280 nan 0.000 0.501 276 T N 0.219 114.626 114.554 -0.244 0.000 2.896 276 T HA -0.095 4.255 4.350 0.000 0.000 0.263 276 T C 1.685 176.172 174.700 -0.355 0.000 1.050 276 T CA 0.912 62.886 62.100 -0.210 0.000 1.140 276 T CB -0.443 68.327 68.868 -0.164 0.000 0.877 276 T HN 0.280 nan 8.240 nan 0.000 0.457 277 F N 0.617 120.132 119.950 -0.725 0.000 2.456 277 F HA 0.273 4.800 4.527 0.000 0.000 0.298 277 F C 0.269 175.518 175.800 -0.919 0.000 1.104 277 F CA 0.434 57.783 58.000 -1.084 0.000 1.435 277 F CB 0.111 37.909 39.000 -2.003 0.000 1.078 277 F HN 0.088 nan 8.300 nan 0.000 0.546 278 F N 2.627 122.435 119.950 -0.237 0.000 2.739 278 F HA 0.274 4.801 4.527 0.000 0.000 0.345 278 F C 0.569 176.268 175.800 -0.169 0.000 1.373 278 F CA -1.308 56.614 58.000 -0.130 0.000 1.160 278 F CB -0.236 38.845 39.000 0.134 0.000 1.137 278 F HN -0.238 nan 8.300 nan 0.000 0.524 279 R N 0.000 120.424 120.500 -0.127 0.000 2.786 279 R HA 0.000 4.340 4.340 0.000 0.000 0.208 279 R CA 0.000 55.997 56.100 -0.171 0.000 0.921 279 R CB 0.000 30.197 30.300 -0.171 0.000 0.687 279 R HN 0.000 nan 8.270 nan 0.000 0.535