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 2wrr_1_D DATA FIRST_RESID 2 DATA SEQUENCE AVKKFKPYTP SRRFMTVADF SEITKTEPEK SLVKPLKKTG GRNNQGRITV DATA SEQUENCE RFRGGGHKRL YRIIDFKRWD KVGIPAKVAA IEYDPNRSAR IALLHYVDGE DATA SEQUENCE KRYIIAPDGL QVGQQVVAGP DAPIQVGNAL PLRFIPVGTV VHAVELEPKK DATA SEQUENCE GAKLARAAGT SAQIQGREGD YVILRLPSGE LRKVHGECYA TVGAVGNADH DATA SEQUENCE KNIVLGKAGR SRWLGRRPHV RGAAMNPVDH PHGGGEGRAP RGRPPASPWG DATA SEQUENCE WQTKGLKTRK RRKPSSRFII ARRKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.563 177.584 -0.034 0.000 1.274 2 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 2 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 3 V N 1.512 121.399 119.914 -0.046 0.000 3.745 3 V HA -0.221 3.899 4.120 0.000 0.000 0.517 3 V C 0.179 176.241 176.094 -0.054 0.000 0.682 3 V CA 1.602 63.876 62.300 -0.044 0.000 2.056 3 V CB -1.165 30.653 31.823 -0.008 0.000 2.462 3 V HN 0.656 nan 8.190 nan 0.000 0.513 4 K N 3.707 124.057 120.400 -0.083 0.000 2.322 4 K HA 0.485 4.805 4.320 0.000 0.000 0.283 4 K C -0.050 176.494 176.600 -0.093 0.000 1.042 4 K CA -0.602 55.590 56.287 -0.159 0.000 0.958 4 K CB 1.048 33.382 32.500 -0.277 0.000 0.984 4 K HN 0.552 nan 8.250 nan 0.000 0.473 5 K N 2.016 122.328 120.400 -0.146 0.000 2.106 5 K HA 0.488 4.808 4.320 0.000 0.000 0.246 5 K C -1.263 175.260 176.600 -0.127 0.000 0.987 5 K CA -0.379 55.920 56.287 0.020 0.000 0.904 5 K CB 0.660 33.171 32.500 0.018 0.000 1.071 5 K HN 0.283 nan 8.250 nan 0.000 0.453 6 F N 1.027 120.982 119.950 0.008 0.000 2.556 6 F HA 0.422 4.949 4.527 0.000 0.000 0.314 6 F C 0.179 175.986 175.800 0.011 0.000 1.106 6 F CA -0.950 57.062 58.000 0.020 0.000 0.911 6 F CB 1.704 40.690 39.000 -0.024 0.000 1.190 6 F HN 0.258 nan 8.300 nan 0.000 0.448 7 K N 3.199 123.748 120.400 0.249 0.000 2.380 7 K HA 0.129 4.449 4.320 0.000 0.000 0.267 7 K C -2.158 174.518 176.600 0.127 0.000 0.990 7 K CA -1.147 55.252 56.287 0.187 0.000 0.946 7 K CB 0.412 33.051 32.500 0.233 0.000 0.937 7 K HN 0.251 nan 8.250 nan 0.000 0.491 8 P HA 0.060 nan 4.420 nan 0.000 0.209 8 P C -0.388 176.885 177.300 -0.045 0.000 1.843 8 P CA -0.165 62.878 63.100 -0.095 0.000 0.985 8 P CB -0.472 31.155 31.700 -0.122 0.000 1.904 9 Y N -0.626 119.669 120.300 -0.009 0.000 2.616 9 Y HA 0.198 4.748 4.550 0.000 0.000 0.296 9 Y C 0.774 176.658 175.900 -0.026 0.000 1.154 9 Y CA -0.030 58.064 58.100 -0.010 0.000 1.325 9 Y CB -0.565 37.902 38.460 0.011 0.000 1.007 9 Y HN 0.135 nan 8.280 nan 0.000 0.542 10 T N 0.403 114.853 114.554 -0.173 0.000 2.982 10 T HA 0.413 4.763 4.350 0.000 0.000 0.321 10 T C -3.071 171.492 174.700 -0.229 0.000 1.229 10 T CA -1.980 60.033 62.100 -0.146 0.000 1.044 10 T CB 2.250 71.036 68.868 -0.136 0.000 1.184 10 T HN -0.093 nan 8.240 nan 0.000 0.477 11 P HA 0.172 nan 4.420 nan 0.000 0.288 11 P C 0.764 177.916 177.300 -0.247 0.000 1.291 11 P CA 1.184 64.145 63.100 -0.232 0.000 0.766 11 P CB 0.282 31.883 31.700 -0.164 0.000 1.242 12 S N -2.468 113.084 115.700 -0.246 0.000 2.580 12 S HA -0.295 4.175 4.470 0.000 0.000 0.251 12 S C 1.253 175.703 174.600 -0.250 0.000 1.281 12 S CA 1.640 59.724 58.200 -0.193 0.000 1.558 12 S CB -2.048 61.058 63.200 -0.156 0.000 1.996 12 S HN 0.735 nan 8.310 nan 0.000 0.656 13 R N 1.427 121.728 120.500 -0.332 0.000 2.508 13 R HA 0.300 4.640 4.340 0.000 0.000 0.300 13 R C 2.032 178.116 176.300 -0.360 0.000 0.970 13 R CA 0.278 56.132 56.100 -0.410 0.000 1.102 13 R CB 0.211 30.189 30.300 -0.537 0.000 1.246 13 R HN 0.792 nan 8.270 nan 0.000 0.539 14 R N -1.323 118.959 120.500 -0.363 0.000 2.112 14 R HA 0.102 4.442 4.340 0.000 0.000 0.216 14 R C 1.035 177.250 176.300 -0.143 0.000 1.080 14 R CA 1.049 56.964 56.100 -0.308 0.000 0.996 14 R CB -0.417 29.594 30.300 -0.482 0.000 0.902 14 R HN 0.115 nan 8.270 nan 0.000 0.449 15 F N 0.930 120.834 119.950 -0.077 0.000 2.219 15 F HA 0.194 4.721 4.527 0.000 0.000 0.294 15 F C 1.501 177.265 175.800 -0.060 0.000 1.086 15 F CA -0.623 57.343 58.000 -0.056 0.000 1.330 15 F CB 0.014 38.971 39.000 -0.071 0.000 1.047 15 F HN -0.037 nan 8.300 nan 0.000 0.495 16 M N 2.707 122.341 119.600 0.056 0.000 2.301 16 M HA -0.068 4.412 4.480 0.000 0.000 0.404 16 M C -0.066 176.245 176.300 0.018 0.000 1.497 16 M CA 0.740 55.990 55.300 -0.083 0.000 0.867 16 M CB 0.097 32.492 32.600 -0.342 0.000 2.037 16 M HN 0.148 nan 8.290 nan 0.000 0.496 17 T N 2.811 117.415 114.554 0.084 0.000 2.887 17 T HA 0.701 5.051 4.350 0.000 0.000 0.288 17 T C -0.801 174.020 174.700 0.203 0.000 1.021 17 T CA -0.999 61.233 62.100 0.221 0.000 1.000 17 T CB 2.003 70.943 68.868 0.120 0.000 1.034 17 T HN 0.565 nan 8.240 nan 0.000 0.467 18 V N 2.228 122.332 119.914 0.315 0.000 2.577 18 V HA 0.738 4.858 4.120 0.000 0.000 0.303 18 V C 0.434 176.520 176.094 -0.014 0.000 1.042 18 V CA -0.743 61.670 62.300 0.188 0.000 0.872 18 V CB 1.219 33.237 31.823 0.324 0.000 0.998 18 V HN 1.465 nan 8.190 nan 0.000 0.423 19 A N 4.394 127.169 122.820 -0.076 0.000 2.587 19 A HA 0.175 4.495 4.320 0.000 0.000 0.233 19 A C 0.194 177.394 177.584 -0.640 0.000 1.049 19 A CA 0.479 52.390 52.037 -0.210 0.000 0.754 19 A CB -0.101 18.901 19.000 0.002 0.000 0.977 19 A HN 1.016 nan 8.150 nan 0.000 0.509 20 D N 0.622 120.797 120.400 -0.376 0.000 2.351 20 D HA 0.314 4.954 4.640 0.000 0.000 0.251 20 D C -0.430 175.723 176.300 -0.246 0.000 1.137 20 D CA 0.249 54.042 54.000 -0.344 0.000 0.879 20 D CB -0.025 40.699 40.800 -0.127 0.000 1.181 20 D HN 0.344 nan 8.370 nan 0.000 0.448 21 F N 1.956 121.945 119.950 0.064 0.000 2.963 21 F HA 0.139 4.666 4.527 0.000 0.000 0.321 21 F C 1.562 177.391 175.800 0.047 0.000 1.234 21 F CA -0.584 57.459 58.000 0.070 0.000 1.296 21 F CB 0.259 39.293 39.000 0.055 0.000 0.981 21 F HN 0.346 nan 8.300 nan 0.000 0.507 22 S N -2.106 113.694 115.700 0.168 0.000 2.575 22 S HA 0.027 4.497 4.470 0.000 0.000 0.215 22 S C 1.493 176.153 174.600 0.100 0.000 0.966 22 S CA -0.083 58.182 58.200 0.107 0.000 0.911 22 S CB -0.003 63.231 63.200 0.057 0.000 0.780 22 S HN 0.249 nan 8.310 nan 0.000 0.514 23 E N 2.277 122.554 120.200 0.129 0.000 2.016 23 E HA -0.011 4.339 4.350 0.000 0.000 0.190 23 E C 2.053 178.711 176.600 0.097 0.000 0.985 23 E CA 0.852 57.314 56.400 0.103 0.000 0.802 23 E CB -0.616 29.156 29.700 0.120 0.000 0.762 23 E HN 0.537 nan 8.360 nan 0.000 0.448 24 I N 1.595 122.243 120.570 0.131 0.000 2.032 24 I HA -0.231 3.939 4.170 0.000 0.000 0.228 24 I C 0.018 176.179 176.117 0.075 0.000 1.030 24 I CA 1.756 63.119 61.300 0.104 0.000 1.318 24 I CB -0.865 37.205 38.000 0.116 0.000 1.049 24 I HN 0.160 nan 8.210 nan 0.000 0.387 25 T N 1.617 116.217 114.554 0.076 0.000 0.542 25 T HA -0.236 4.114 4.350 0.000 0.000 0.774 25 T C 0.209 174.932 174.700 0.038 0.000 0.992 25 T CA 1.095 63.228 62.100 0.055 0.000 4.077 25 T CB -0.557 68.344 68.868 0.055 0.000 2.303 25 T HN 0.644 nan 8.240 nan 0.000 0.398 26 K N -0.182 120.236 120.400 0.029 0.000 3.419 26 K HA -0.017 4.303 4.320 0.000 0.000 0.272 26 K C 0.043 176.658 176.600 0.025 0.000 0.973 26 K CA 1.759 58.060 56.287 0.024 0.000 0.749 26 K CB -1.459 31.053 32.500 0.021 0.000 1.403 26 K HN 1.313 nan 8.250 nan 0.000 0.456 27 T N -1.624 112.945 114.554 0.025 0.000 3.657 27 T HA 0.157 4.507 4.350 0.000 0.000 0.292 27 T C -0.254 174.463 174.700 0.028 0.000 0.697 27 T CA 0.189 62.308 62.100 0.031 0.000 0.965 27 T CB -0.204 68.689 68.868 0.041 0.000 1.340 27 T HN 0.260 nan 8.240 nan 0.000 0.462 28 E N 3.329 123.536 120.200 0.012 0.000 2.444 28 E HA 0.301 4.651 4.350 0.000 0.000 0.203 28 E C -2.152 174.448 176.600 0.001 0.000 0.847 28 E CA -0.009 56.383 56.400 -0.015 0.000 1.142 28 E CB -0.128 29.538 29.700 -0.057 0.000 1.125 28 E HN 0.557 nan 8.360 nan 0.000 0.521 29 P HA 0.099 nan 4.420 nan 0.000 0.277 29 P C -0.499 176.830 177.300 0.047 0.000 1.354 29 P CA 0.108 63.219 63.100 0.018 0.000 0.891 29 P CB 0.587 32.295 31.700 0.014 0.000 1.058 30 E N 2.165 122.395 120.200 0.051 0.000 2.537 30 E HA -0.132 4.218 4.350 0.000 0.000 0.269 30 E C 0.326 176.999 176.600 0.121 0.000 1.038 30 E CA 0.432 56.887 56.400 0.092 0.000 0.977 30 E CB 0.453 30.161 29.700 0.013 0.000 0.973 30 E HN 0.284 nan 8.360 nan 0.000 0.456 31 K N 1.521 122.053 120.400 0.220 0.000 2.294 31 K HA -0.018 4.302 4.320 0.000 0.000 0.288 31 K C 0.868 177.555 176.600 0.144 0.000 1.072 31 K CA 0.270 56.658 56.287 0.169 0.000 0.960 31 K CB -0.073 32.524 32.500 0.162 0.000 1.043 31 K HN 0.368 nan 8.250 nan 0.000 0.455 32 S N 4.415 120.167 115.700 0.087 0.000 2.559 32 S HA -0.119 4.351 4.470 0.000 0.000 0.250 32 S C 1.338 175.978 174.600 0.066 0.000 0.977 32 S CA 0.820 59.058 58.200 0.064 0.000 0.958 32 S CB -0.295 62.930 63.200 0.042 0.000 0.751 32 S HN 0.713 nan 8.310 nan 0.000 0.534 33 L N 0.558 121.828 121.223 0.079 0.000 1.938 33 L HA -0.059 4.281 4.340 0.000 0.000 0.212 33 L C 2.409 179.327 176.870 0.079 0.000 1.085 33 L CA 2.016 56.896 54.840 0.066 0.000 0.760 33 L CB -0.487 41.608 42.059 0.059 0.000 0.888 33 L HN 0.416 nan 8.230 nan 0.000 0.433 34 V N -3.063 116.920 119.914 0.115 0.000 2.326 34 V HA -0.103 4.017 4.120 0.000 0.000 0.238 34 V C 2.511 178.682 176.094 0.128 0.000 1.038 34 V CA 0.997 63.370 62.300 0.122 0.000 1.032 34 V CB -1.041 30.871 31.823 0.148 0.000 0.675 34 V HN 0.436 nan 8.190 nan 0.000 0.467 35 K N 2.232 122.745 120.400 0.188 0.000 2.067 35 K HA -0.194 4.126 4.320 0.000 0.000 0.226 35 K C -1.287 175.322 176.600 0.014 0.000 1.046 35 K CA 2.757 59.055 56.287 0.018 0.000 0.967 35 K CB -2.477 29.997 32.500 -0.043 0.000 0.749 35 K HN 0.565 nan 8.250 nan 0.000 0.456 36 P HA -0.096 nan 4.420 nan 0.000 0.249 36 P C -0.541 176.797 177.300 0.063 0.000 1.140 36 P CA 0.991 64.115 63.100 0.040 0.000 0.803 36 P CB -0.211 31.511 31.700 0.038 0.000 0.745 37 L N 3.281 124.559 121.223 0.091 0.000 2.620 37 L HA 0.239 4.579 4.340 0.000 0.000 0.261 37 L C 0.531 177.449 176.870 0.080 0.000 0.978 37 L CA -0.885 54.010 54.840 0.091 0.000 0.897 37 L CB 1.656 43.796 42.059 0.135 0.000 1.207 37 L HN 0.240 nan 8.230 nan 0.000 0.425 38 K N 4.188 124.608 120.400 0.032 0.000 2.397 38 K HA -0.147 4.173 4.320 0.000 0.000 0.263 38 K C -0.070 176.540 176.600 0.017 0.000 1.143 38 K CA 0.703 57.001 56.287 0.018 0.000 1.207 38 K CB 0.261 32.760 32.500 -0.001 0.000 0.804 38 K HN 0.427 nan 8.250 nan 0.000 0.494 39 K N 4.274 124.699 120.400 0.043 0.000 2.266 39 K HA 0.099 4.419 4.320 0.000 0.000 0.274 39 K C -0.911 175.700 176.600 0.017 0.000 1.090 39 K CA -0.450 55.865 56.287 0.047 0.000 0.925 39 K CB 0.806 33.380 32.500 0.123 0.000 1.225 39 K HN 0.392 nan 8.250 nan 0.000 0.458 40 T N 2.781 117.332 114.554 -0.004 0.000 2.884 40 T HA 0.138 4.488 4.350 0.000 0.000 0.298 40 T C 1.067 175.770 174.700 0.006 0.000 0.998 40 T CA -0.241 61.857 62.100 -0.004 0.000 1.124 40 T CB 1.493 70.353 68.868 -0.014 0.000 0.931 40 T HN 0.787 nan 8.240 nan 0.000 0.531 41 G N 1.358 110.163 108.800 0.009 0.000 2.937 41 G HA2 0.452 4.412 3.960 0.000 0.000 0.160 41 G HA3 0.452 4.412 3.960 0.000 0.000 0.160 41 G C 0.651 175.561 174.900 0.017 0.000 1.863 41 G CA 0.098 45.209 45.100 0.019 0.000 0.941 41 G HN 1.427 nan 8.290 nan 0.000 0.419 42 G N -1.037 107.773 108.800 0.017 0.000 3.414 42 G HA2 0.072 4.032 3.960 0.000 0.000 0.504 42 G HA3 0.072 4.032 3.960 0.000 0.000 0.504 42 G C 0.390 175.300 174.900 0.018 0.000 0.936 42 G CA 0.424 45.532 45.100 0.014 0.000 0.748 42 G HN 1.033 nan 8.290 nan 0.000 0.408 43 R N 0.928 121.438 120.500 0.018 0.000 2.317 43 R HA 0.199 4.540 4.340 0.000 0.000 0.208 43 R C 0.897 177.201 176.300 0.007 0.000 0.914 43 R CA 0.510 56.621 56.100 0.018 0.000 1.060 43 R CB -0.134 30.177 30.300 0.019 0.000 1.015 43 R HN 0.660 nan 8.270 nan 0.000 0.498 44 N N -0.011 118.691 118.700 0.004 0.000 3.100 44 N HA 0.235 4.975 4.740 0.000 0.000 0.344 44 N C -0.456 175.053 175.510 -0.003 0.000 1.413 44 N CA -0.631 52.419 53.050 -0.001 0.000 0.752 44 N CB 0.431 38.916 38.487 -0.003 0.000 1.519 44 N HN 0.081 nan 8.380 nan 0.000 0.620 45 N N -0.445 118.251 118.700 -0.006 0.000 2.196 45 N HA 0.067 4.807 4.740 0.000 0.000 0.115 45 N C -0.325 175.180 175.510 -0.008 0.000 1.544 45 N CA 0.162 53.207 53.050 -0.008 0.000 1.134 45 N CB -0.240 38.240 38.487 -0.012 0.000 1.116 45 N HN 0.353 nan 8.380 nan 0.000 0.315 46 Q N 0.305 120.100 119.800 -0.009 0.000 3.041 46 Q HA 0.571 4.911 4.340 0.000 0.000 0.372 46 Q C 0.151 176.147 176.000 -0.006 0.000 1.241 46 Q CA 0.199 55.997 55.803 -0.008 0.000 1.010 46 Q CB 0.134 28.867 28.738 -0.009 0.000 1.467 46 Q HN 0.864 nan 8.270 nan 0.000 0.462 47 G N -0.607 108.190 108.800 -0.005 0.000 2.475 47 G HA2 -0.188 3.772 3.960 0.000 0.000 0.198 47 G HA3 -0.188 3.772 3.960 0.000 0.000 0.198 47 G C -0.142 174.756 174.900 -0.003 0.000 2.226 47 G CA -0.893 44.205 45.100 -0.003 0.000 1.626 47 G HN 0.241 nan 8.290 nan 0.000 0.534 48 R N 1.596 122.094 120.500 -0.002 0.000 2.738 48 R HA 0.585 4.925 4.340 0.000 0.000 0.275 48 R C 0.943 177.241 176.300 -0.003 0.000 1.121 48 R CA -0.063 56.037 56.100 -0.000 0.000 1.207 48 R CB -0.477 29.826 30.300 0.005 0.000 1.141 48 R HN 0.883 nan 8.270 nan 0.000 0.571 49 I N -1.997 118.571 120.570 -0.004 0.000 2.428 49 I HA 0.372 4.542 4.170 0.000 0.000 0.296 49 I C 0.638 176.757 176.117 0.004 0.000 0.985 49 I CA -0.509 60.784 61.300 -0.011 0.000 1.260 49 I CB 1.751 39.729 38.000 -0.036 0.000 1.389 49 I HN 0.658 nan 8.210 nan 0.000 0.484 50 T N 0.872 115.428 114.554 0.003 0.000 3.087 50 T HA 0.320 4.670 4.350 0.000 0.000 0.283 50 T C 0.158 174.875 174.700 0.028 0.000 0.956 50 T CA -0.143 61.962 62.100 0.009 0.000 0.894 50 T CB 0.117 68.976 68.868 -0.016 0.000 1.160 50 T HN 0.436 nan 8.240 nan 0.000 0.532 51 V N 2.988 122.918 119.914 0.026 0.000 2.670 51 V HA 0.377 4.497 4.120 0.000 0.000 0.258 51 V C -0.005 176.077 176.094 -0.021 0.000 0.906 51 V CA -1.303 61.027 62.300 0.049 0.000 0.887 51 V CB 0.525 32.381 31.823 0.055 0.000 1.059 51 V HN 0.396 nan 8.190 nan 0.000 0.484 52 R N 1.956 122.378 120.500 -0.131 0.000 2.950 52 R HA 0.079 4.419 4.340 0.000 0.000 0.277 52 R C 0.317 176.350 176.300 -0.445 0.000 0.984 52 R CA 0.097 55.871 56.100 -0.544 0.000 1.163 52 R CB -0.206 29.361 30.300 -1.221 0.000 1.094 52 R HN 0.472 nan 8.270 nan 0.000 0.482 53 F N -2.407 117.508 119.950 -0.059 0.000 2.907 53 F HA -0.278 4.249 4.527 0.000 0.000 0.244 53 F C 0.133 175.939 175.800 0.010 0.000 1.007 53 F CA 0.589 58.560 58.000 -0.048 0.000 0.872 53 F CB -1.318 37.608 39.000 -0.124 0.000 0.767 53 F HN 0.347 nan 8.300 nan 0.000 0.837 54 R N 0.489 121.041 120.500 0.087 0.000 2.888 54 R HA 0.898 5.238 4.340 0.000 0.000 0.266 54 R C 0.421 176.765 176.300 0.074 0.000 1.020 54 R CA -0.721 55.434 56.100 0.091 0.000 0.963 54 R CB 1.796 32.134 30.300 0.065 0.000 1.197 54 R HN 0.717 nan 8.270 nan 0.000 0.481 55 G N -0.506 108.342 108.800 0.080 0.000 2.592 55 G HA2 0.382 4.342 3.960 0.000 0.000 0.685 55 G HA3 0.382 4.342 3.960 0.000 0.000 0.685 55 G C -0.146 174.806 174.900 0.087 0.000 1.278 55 G CA 0.094 45.237 45.100 0.071 0.000 0.822 55 G HN 1.047 nan 8.290 nan 0.000 0.652 56 G N -0.791 108.056 108.800 0.080 0.000 2.757 56 G HA2 0.532 4.492 3.960 0.000 0.000 0.638 56 G HA3 0.532 4.492 3.960 0.000 0.000 0.638 56 G C 1.159 176.128 174.900 0.114 0.000 1.344 56 G CA 1.144 46.301 45.100 0.095 0.000 0.855 56 G HN 3.191 nan 8.290 nan 0.000 0.537 57 G N -1.352 107.532 108.800 0.139 0.000 2.931 57 G HA2 0.480 4.440 3.960 0.000 0.000 0.675 57 G HA3 0.480 4.440 3.960 0.000 0.000 0.675 57 G C -0.378 174.602 174.900 0.133 0.000 1.339 57 G CA 0.513 45.713 45.100 0.167 0.000 0.866 57 G HN 2.365 nan 8.290 nan 0.000 0.616 58 H N 1.222 120.317 119.070 0.041 0.000 3.073 58 H HA 0.316 4.872 4.556 0.000 0.000 0.340 58 H C 1.193 176.527 175.328 0.011 0.000 1.054 58 H CA 1.213 57.251 56.048 -0.018 0.000 1.372 58 H CB 0.763 30.486 29.762 -0.065 0.000 1.314 58 H HN 0.871 nan 8.280 nan 0.000 0.603 59 K N 2.661 122.699 120.400 -0.603 0.000 2.508 59 K HA 0.025 4.345 4.320 0.000 0.000 0.273 59 K C -0.452 176.014 176.600 -0.224 0.000 0.964 59 K CA 0.279 56.350 56.287 -0.361 0.000 0.948 59 K CB 0.439 32.707 32.500 -0.388 0.000 0.917 59 K HN 0.747 nan 8.250 nan 0.000 0.512 60 R N 3.631 124.079 120.500 -0.088 0.000 2.510 60 R HA 0.303 4.643 4.340 0.000 0.000 0.287 60 R C -1.585 174.716 176.300 0.002 0.000 1.084 60 R CA -0.693 55.399 56.100 -0.013 0.000 0.934 60 R CB 0.735 31.055 30.300 0.034 0.000 1.201 60 R HN 0.464 nan 8.270 nan 0.000 0.431 61 L N 5.157 126.379 121.223 -0.001 0.000 2.264 61 L HA 0.297 4.637 4.340 0.000 0.000 0.289 61 L C -0.368 176.506 176.870 0.007 0.000 1.044 61 L CA -0.390 54.456 54.840 0.010 0.000 0.807 61 L CB 0.803 42.858 42.059 -0.007 0.000 1.192 61 L HN 0.676 nan 8.230 nan 0.000 0.425 62 Y N 5.218 125.484 120.300 -0.057 0.000 2.457 62 Y HA 0.166 4.716 4.550 0.000 0.000 0.341 62 Y C 0.118 175.948 175.900 -0.117 0.000 1.240 62 Y CA 0.032 58.085 58.100 -0.078 0.000 1.437 62 Y CB 0.558 38.980 38.460 -0.065 0.000 1.328 62 Y HN 0.506 nan 8.280 nan 0.000 0.588 63 R N 7.043 126.855 120.500 -1.146 0.000 2.468 63 R HA 0.341 4.681 4.340 0.000 0.000 0.302 63 R C -1.076 174.721 176.300 -0.838 0.000 1.041 63 R CA -0.822 54.800 56.100 -0.796 0.000 0.899 63 R CB 1.462 31.302 30.300 -0.767 0.000 1.167 63 R HN 0.755 nan 8.270 nan 0.000 0.483 64 I N 4.488 124.952 120.570 -0.177 0.000 2.696 64 I HA 0.284 4.454 4.170 0.000 0.000 0.284 64 I C -0.316 175.717 176.117 -0.142 0.000 1.129 64 I CA -0.376 60.956 61.300 0.052 0.000 1.410 64 I CB 0.559 38.638 38.000 0.132 0.000 1.399 64 I HN 0.536 nan 8.210 nan 0.000 0.579 65 I N 3.663 124.073 120.570 -0.268 0.000 2.722 65 I HA 0.410 4.580 4.170 0.000 0.000 0.295 65 I C -1.200 174.641 176.117 -0.460 0.000 1.161 65 I CA -0.906 60.192 61.300 -0.337 0.000 1.032 65 I CB 1.077 38.789 38.000 -0.480 0.000 1.244 65 I HN 0.614 nan 8.210 nan 0.000 0.421 66 D N 4.431 124.708 120.400 -0.205 0.000 2.358 66 D HA 0.212 4.852 4.640 0.000 0.000 0.258 66 D C -0.319 175.979 176.300 -0.003 0.000 1.223 66 D CA 0.335 54.254 54.000 -0.135 0.000 0.886 66 D CB 0.099 40.866 40.800 -0.055 0.000 1.120 66 D HN 0.535 nan 8.370 nan 0.000 0.482 67 F N 2.083 121.940 119.950 -0.155 0.000 2.682 67 F HA 0.100 4.627 4.527 0.000 0.000 0.308 67 F C 0.800 176.397 175.800 -0.337 0.000 1.093 67 F CA -0.514 57.386 58.000 -0.167 0.000 1.244 67 F CB 0.599 39.542 39.000 -0.094 0.000 1.052 67 F HN 0.281 nan 8.300 nan 0.000 0.573 68 K N 0.674 120.840 120.400 -0.390 0.000 2.624 68 K HA 0.321 4.641 4.320 0.000 0.000 0.200 68 K C 0.151 176.081 176.600 -1.117 0.000 1.036 68 K CA -0.546 55.038 56.287 -1.173 0.000 1.029 68 K CB 0.836 32.283 32.500 -1.756 0.000 1.317 68 K HN 0.007 nan 8.250 nan 0.000 0.555 69 R N 1.313 121.446 120.500 -0.611 0.000 2.346 69 R HA -0.022 4.318 4.340 0.000 0.000 0.208 69 R C 0.132 176.214 176.300 -0.364 0.000 1.052 69 R CA 0.414 56.302 56.100 -0.353 0.000 1.116 69 R CB -0.052 30.206 30.300 -0.069 0.000 1.003 69 R HN 0.732 nan 8.270 nan 0.000 0.482 70 W N -0.995 120.050 121.300 -0.424 0.000 3.180 70 W HA 0.149 4.809 4.660 0.000 0.000 0.254 70 W C 0.610 176.957 176.519 -0.286 0.000 1.318 70 W CA -0.640 56.362 57.345 -0.572 0.000 1.608 70 W CB -0.214 28.780 29.460 -0.778 0.000 1.124 70 W HN -0.106 nan 8.180 nan 0.000 0.694 71 D N 1.887 122.263 120.400 -0.040 0.000 2.087 71 D HA -0.144 4.496 4.640 0.000 0.000 0.192 71 D C 0.557 176.819 176.300 -0.063 0.000 0.993 71 D CA 1.596 55.606 54.000 0.018 0.000 0.828 71 D CB -0.229 40.482 40.800 -0.148 0.000 0.968 71 D HN 0.292 nan 8.370 nan 0.000 0.448 72 K N 1.226 121.521 120.400 -0.176 0.000 2.805 72 K HA 0.283 4.603 4.320 0.000 0.000 0.227 72 K C -0.409 176.170 176.600 -0.035 0.000 1.207 72 K CA -0.312 55.851 56.287 -0.207 0.000 1.153 72 K CB 1.594 33.711 32.500 -0.639 0.000 1.688 72 K HN -0.121 nan 8.250 nan 0.000 0.467 73 V N 0.284 120.209 119.914 0.018 0.000 3.139 73 V HA 0.047 4.167 4.120 0.000 0.000 0.307 73 V C 1.781 177.921 176.094 0.076 0.000 1.095 73 V CA 0.852 63.197 62.300 0.075 0.000 1.160 73 V CB 0.576 32.444 31.823 0.074 0.000 1.003 73 V HN 0.951 nan 8.190 nan 0.000 0.489 74 G N 2.103 110.960 108.800 0.096 0.000 2.494 74 G HA2 -0.262 3.698 3.960 0.000 0.000 0.252 74 G HA3 -0.262 3.698 3.960 0.000 0.000 0.252 74 G C 0.278 175.241 174.900 0.105 0.000 1.025 74 G CA 0.589 45.741 45.100 0.087 0.000 0.638 74 G HN 0.562 nan 8.290 nan 0.000 0.544 75 I N 3.614 124.261 120.570 0.129 0.000 2.379 75 I HA 0.291 4.461 4.170 0.000 0.000 0.290 75 I C -1.477 174.845 176.117 0.342 0.000 1.063 75 I CA -2.495 58.924 61.300 0.198 0.000 1.351 75 I CB 0.511 38.598 38.000 0.144 0.000 1.410 75 I HN 0.073 nan 8.210 nan 0.000 0.505 76 P HA 0.581 nan 4.420 nan 0.000 0.284 76 P C -1.075 176.189 177.300 -0.061 0.000 1.292 76 P CA -0.494 62.655 63.100 0.082 0.000 0.800 76 P CB 2.108 33.831 31.700 0.038 0.000 1.188 77 A N -0.421 122.222 122.820 -0.295 0.000 2.587 77 A HA 0.599 4.919 4.320 0.000 0.000 0.293 77 A C -1.093 176.350 177.584 -0.234 0.000 1.087 77 A CA -0.685 51.103 52.037 -0.414 0.000 0.692 77 A CB 1.509 19.875 19.000 -1.056 0.000 1.291 77 A HN 0.471 nan 8.150 nan 0.000 0.407 78 K N 1.415 121.719 120.400 -0.160 0.000 2.235 78 K HA 0.536 4.856 4.320 0.000 0.000 0.266 78 K C -0.936 175.562 176.600 -0.170 0.000 0.980 78 K CA -0.476 55.748 56.287 -0.104 0.000 0.849 78 K CB 1.371 33.863 32.500 -0.014 0.000 1.098 78 K HN 0.507 nan 8.250 nan 0.000 0.445 79 V N 4.818 124.641 119.914 -0.150 0.000 2.434 79 V HA -0.069 4.051 4.120 0.000 0.000 0.281 79 V C 1.392 177.371 176.094 -0.191 0.000 1.005 79 V CA 0.498 62.695 62.300 -0.172 0.000 1.089 79 V CB 0.186 31.947 31.823 -0.104 0.000 0.978 79 V HN 0.987 nan 8.190 nan 0.000 0.474 80 A N 4.443 127.056 122.820 -0.344 0.000 1.854 80 A HA 0.575 4.895 4.320 0.000 0.000 0.214 80 A C 1.083 178.581 177.584 -0.144 0.000 1.192 80 A CA 1.296 53.132 52.037 -0.335 0.000 0.611 80 A CB -0.025 18.572 19.000 -0.671 0.000 0.832 80 A HN 1.571 nan 8.150 nan 0.000 0.442 81 A N -2.284 120.453 122.820 -0.138 0.000 2.489 81 A HA 0.523 4.843 4.320 0.000 0.000 0.293 81 A C -1.252 176.312 177.584 -0.032 0.000 1.004 81 A CA -0.660 51.344 52.037 -0.056 0.000 0.626 81 A CB -0.259 18.729 19.000 -0.020 0.000 1.345 81 A HN 0.341 nan 8.150 nan 0.000 0.447 82 I N 1.235 121.809 120.570 0.007 0.000 2.396 82 I HA 0.423 4.593 4.170 0.000 0.000 0.292 82 I C 0.453 176.610 176.117 0.066 0.000 0.999 82 I CA -0.032 61.289 61.300 0.036 0.000 1.310 82 I CB 1.287 39.312 38.000 0.041 0.000 1.404 82 I HN 0.677 nan 8.210 nan 0.000 0.496 83 E N 3.921 124.180 120.200 0.099 0.000 2.370 83 E HA 0.336 4.686 4.350 0.000 0.000 0.259 83 E C -1.591 175.074 176.600 0.108 0.000 0.947 83 E CA -0.920 55.550 56.400 0.117 0.000 0.809 83 E CB 2.488 32.291 29.700 0.172 0.000 1.300 83 E HN 0.495 nan 8.360 nan 0.000 0.419 84 Y N 1.164 121.429 120.300 -0.059 0.000 2.331 84 Y HA 0.230 4.780 4.550 0.000 0.000 0.338 84 Y C -0.945 174.877 175.900 -0.131 0.000 0.992 84 Y CA -0.546 57.490 58.100 -0.106 0.000 1.121 84 Y CB 1.134 39.480 38.460 -0.190 0.000 1.184 84 Y HN 0.298 nan 8.280 nan 0.000 0.469 85 D N 8.375 128.443 120.400 -0.553 0.000 2.308 85 D HA 0.250 4.890 4.640 0.000 0.000 0.242 85 D C -2.090 173.806 176.300 -0.673 0.000 1.059 85 D CA -2.298 51.414 54.000 -0.479 0.000 0.830 85 D CB 2.567 43.144 40.800 -0.371 0.000 1.161 85 D HN 0.411 nan 8.370 nan 0.000 0.494 86 P HA 0.007 nan 4.420 nan 0.000 0.235 86 P C 0.492 177.724 177.300 -0.114 0.000 1.177 86 P CA 0.342 63.341 63.100 -0.169 0.000 0.785 86 P CB 0.820 32.558 31.700 0.064 0.000 0.885 87 N N 0.749 119.355 118.700 -0.158 0.000 2.305 87 N HA -0.014 4.726 4.740 0.000 0.000 0.179 87 N C 1.282 176.751 175.510 -0.067 0.000 1.019 87 N CA 0.569 53.570 53.050 -0.082 0.000 0.869 87 N CB -0.137 38.279 38.487 -0.118 0.000 1.000 87 N HN 0.385 nan 8.380 nan 0.000 0.431 88 R N 0.671 121.093 120.500 -0.129 0.000 2.668 88 R HA 0.441 4.781 4.340 0.000 0.000 0.279 88 R C 0.948 177.146 176.300 -0.169 0.000 0.976 88 R CA -0.366 55.676 56.100 -0.096 0.000 0.978 88 R CB 0.808 31.076 30.300 -0.054 0.000 1.133 88 R HN -0.109 nan 8.270 nan 0.000 0.484 89 S N 0.544 116.147 115.700 -0.162 0.000 2.440 89 S HA -0.121 4.349 4.470 0.000 0.000 0.238 89 S C 1.138 175.503 174.600 -0.391 0.000 1.010 89 S CA 0.609 58.595 58.200 -0.357 0.000 0.972 89 S CB -0.280 62.780 63.200 -0.234 0.000 0.774 89 S HN 0.739 nan 8.310 nan 0.000 0.501 90 A N 1.726 124.422 122.820 -0.207 0.000 2.717 90 A HA 0.775 5.095 4.320 0.000 0.000 0.262 90 A C 0.374 177.867 177.584 -0.151 0.000 1.483 90 A CA -0.976 50.974 52.037 -0.145 0.000 0.889 90 A CB 0.650 19.611 19.000 -0.065 0.000 1.604 90 A HN 0.384 nan 8.150 nan 0.000 0.523 91 R N -0.559 119.890 120.500 -0.085 0.000 2.750 91 R HA 0.490 4.830 4.340 0.000 0.000 0.281 91 R C -0.790 175.494 176.300 -0.027 0.000 0.972 91 R CA -0.701 55.354 56.100 -0.074 0.000 0.912 91 R CB 1.749 32.041 30.300 -0.014 0.000 1.187 91 R HN 0.751 nan 8.270 nan 0.000 0.464 92 I N -1.337 119.224 120.570 -0.015 0.000 3.076 92 I HA 0.854 5.024 4.170 0.000 0.000 0.313 92 I C -0.861 175.318 176.117 0.104 0.000 1.053 92 I CA -0.994 60.341 61.300 0.059 0.000 1.048 92 I CB 1.637 39.676 38.000 0.065 0.000 1.264 92 I HN 0.663 nan 8.210 nan 0.000 0.498 93 A N 3.749 126.649 122.820 0.133 0.000 2.455 93 A HA 0.621 4.941 4.320 0.000 0.000 0.300 93 A C -1.276 176.285 177.584 -0.038 0.000 1.040 93 A CA -0.594 51.473 52.037 0.050 0.000 0.697 93 A CB 1.447 20.446 19.000 -0.001 0.000 1.265 93 A HN 0.848 nan 8.150 nan 0.000 0.407 94 L N 3.240 124.347 121.223 -0.194 0.000 2.265 94 L HA 0.568 4.908 4.340 0.000 0.000 0.288 94 L C -1.424 175.172 176.870 -0.457 0.000 1.058 94 L CA -0.858 53.663 54.840 -0.532 0.000 0.809 94 L CB 0.939 42.639 42.059 -0.598 0.000 1.179 94 L HN 0.696 nan 8.230 nan 0.000 0.429 95 L N 3.253 124.220 121.223 -0.427 0.000 2.346 95 L HA 0.483 4.823 4.340 0.000 0.000 0.276 95 L C -0.469 176.202 176.870 -0.332 0.000 1.006 95 L CA -0.716 53.876 54.840 -0.413 0.000 0.817 95 L CB 1.198 43.053 42.059 -0.340 0.000 1.272 95 L HN 0.328 nan 8.230 nan 0.000 0.421 96 H N 2.140 121.125 119.070 -0.142 0.000 2.724 96 H HA 0.339 4.895 4.556 0.000 0.000 0.278 96 H C -0.570 174.721 175.328 -0.062 0.000 1.159 96 H CA -0.657 55.351 56.048 -0.067 0.000 1.254 96 H CB 0.075 29.806 29.762 -0.051 0.000 1.412 96 H HN 0.550 nan 8.280 nan 0.000 0.488 97 Y N 0.924 121.259 120.300 0.058 0.000 2.469 97 Y HA -0.194 4.356 4.550 0.000 0.000 0.353 97 Y C 1.966 177.889 175.900 0.039 0.000 1.269 97 Y CA 0.220 58.338 58.100 0.030 0.000 1.504 97 Y CB 0.686 39.153 38.460 0.011 0.000 1.369 97 Y HN 0.290 nan 8.280 nan 0.000 0.654 98 V N 0.601 120.636 119.914 0.202 0.000 2.407 98 V HA -0.277 3.843 4.120 0.000 0.000 0.248 98 V C 1.947 178.104 176.094 0.105 0.000 1.055 98 V CA 2.108 64.478 62.300 0.118 0.000 1.049 98 V CB -0.526 31.359 31.823 0.102 0.000 0.662 98 V HN 0.852 nan 8.190 nan 0.000 0.455 99 D N -0.185 120.292 120.400 0.129 0.000 2.172 99 D HA -0.120 4.520 4.640 0.000 0.000 0.196 99 D C 1.752 178.085 176.300 0.054 0.000 0.999 99 D CA 2.069 56.112 54.000 0.072 0.000 0.856 99 D CB 0.043 40.870 40.800 0.045 0.000 0.934 99 D HN 0.549 nan 8.370 nan 0.000 0.453 100 G N 0.091 108.937 108.800 0.077 0.000 3.031 100 G HA2 -0.227 3.733 3.960 0.000 0.000 0.198 100 G HA3 -0.227 3.733 3.960 0.000 0.000 0.198 100 G C 0.205 175.140 174.900 0.057 0.000 1.242 100 G CA 0.311 45.435 45.100 0.041 0.000 0.878 100 G HN 0.533 nan 8.290 nan 0.000 0.493 101 E N 1.820 122.057 120.200 0.062 0.000 2.492 101 E HA 0.319 4.669 4.350 0.000 0.000 0.266 101 E C -0.177 176.503 176.600 0.132 0.000 1.047 101 E CA 0.477 56.916 56.400 0.065 0.000 0.968 101 E CB 0.260 29.975 29.700 0.024 0.000 0.960 101 E HN 0.448 nan 8.360 nan 0.000 0.452 102 K N 2.866 123.328 120.400 0.103 0.000 2.267 102 K HA 0.581 4.901 4.320 0.000 0.000 0.246 102 K C -0.544 176.083 176.600 0.044 0.000 0.954 102 K CA -0.853 55.496 56.287 0.103 0.000 0.824 102 K CB 1.935 34.487 32.500 0.086 0.000 1.167 102 K HN 0.542 nan 8.250 nan 0.000 0.431 103 R N 0.959 121.451 120.500 -0.013 0.000 2.733 103 R HA 0.329 4.669 4.340 0.000 0.000 0.272 103 R C -1.379 174.838 176.300 -0.138 0.000 1.029 103 R CA -1.057 55.037 56.100 -0.010 0.000 0.888 103 R CB 0.548 30.891 30.300 0.072 0.000 1.251 103 R HN 0.439 nan 8.270 nan 0.000 0.464 104 Y N 0.294 120.578 120.300 -0.027 0.000 2.387 104 Y HA 0.596 5.146 4.550 0.000 0.000 0.330 104 Y C 0.037 175.911 175.900 -0.045 0.000 1.133 104 Y CA -0.768 57.300 58.100 -0.054 0.000 1.152 104 Y CB 1.726 40.129 38.460 -0.094 0.000 1.215 104 Y HN 0.460 nan 8.280 nan 0.000 0.466 105 I N 3.177 123.839 120.570 0.153 0.000 2.828 105 I HA 0.441 4.611 4.170 0.000 0.000 0.302 105 I C -1.092 175.115 176.117 0.151 0.000 1.101 105 I CA -1.395 59.983 61.300 0.131 0.000 1.031 105 I CB 1.770 39.825 38.000 0.092 0.000 1.231 105 I HN 0.595 nan 8.210 nan 0.000 0.427 106 I N 6.401 127.090 120.570 0.199 0.000 2.436 106 I HA 0.462 4.632 4.170 0.000 0.000 0.289 106 I C 0.026 176.224 176.117 0.135 0.000 1.083 106 I CA -0.216 61.190 61.300 0.177 0.000 1.372 106 I CB 0.615 38.764 38.000 0.249 0.000 1.408 106 I HN 0.784 nan 8.210 nan 0.000 0.516 107 A N 10.020 132.881 122.820 0.068 0.000 2.438 107 A HA 0.457 4.777 4.320 0.000 0.000 0.280 107 A C -2.359 175.204 177.584 -0.034 0.000 1.160 107 A CA -1.126 50.928 52.037 0.028 0.000 0.821 107 A CB -0.521 18.492 19.000 0.022 0.000 1.101 107 A HN 0.653 nan 8.150 nan 0.000 0.515 108 P HA 0.210 nan 4.420 nan 0.000 0.281 108 P C -0.601 176.620 177.300 -0.131 0.000 1.264 108 P CA -0.561 62.388 63.100 -0.253 0.000 0.824 108 P CB 0.787 32.196 31.700 -0.484 0.000 1.092 109 D N -0.518 119.804 120.400 -0.130 0.000 2.506 109 D HA 0.222 4.862 4.640 0.000 0.000 0.234 109 D C 1.601 177.875 176.300 -0.043 0.000 1.143 109 D CA 2.402 56.364 54.000 -0.062 0.000 0.871 109 D CB 0.006 40.776 40.800 -0.051 0.000 1.190 109 D HN 0.714 nan 8.370 nan 0.000 0.459 110 G N 3.031 111.819 108.800 -0.020 0.000 5.045 110 G HA2 -0.285 3.675 3.960 0.000 0.000 0.229 110 G HA3 -0.285 3.675 3.960 0.000 0.000 0.229 110 G C 0.409 175.305 174.900 -0.007 0.000 1.440 110 G CA 0.024 45.118 45.100 -0.010 0.000 0.936 110 G HN 0.694 nan 8.290 nan 0.000 0.690 111 L N 2.619 123.836 121.223 -0.010 0.000 3.049 111 L HA 0.017 4.357 4.340 0.000 0.000 0.302 111 L C 0.595 177.460 176.870 -0.009 0.000 0.961 111 L CA 1.596 56.432 54.840 -0.007 0.000 1.022 111 L CB -0.875 41.181 42.059 -0.005 0.000 1.553 111 L HN 0.703 nan 8.230 nan 0.000 0.439 112 Q N 2.235 122.030 119.800 -0.008 0.000 2.193 112 Q HA 0.479 4.819 4.340 0.000 0.000 0.246 112 Q C -0.286 175.703 176.000 -0.017 0.000 0.959 112 Q CA -0.724 55.074 55.803 -0.008 0.000 0.904 112 Q CB 1.935 30.671 28.738 -0.003 0.000 1.238 112 Q HN 0.530 nan 8.270 nan 0.000 0.469 113 V N 1.034 120.937 119.914 -0.017 0.000 2.715 113 V HA 0.368 4.488 4.120 0.000 0.000 0.299 113 V C 1.219 177.300 176.094 -0.022 0.000 1.054 113 V CA 1.338 63.621 62.300 -0.028 0.000 1.077 113 V CB 0.437 32.246 31.823 -0.024 0.000 0.972 113 V HN 1.064 nan 8.190 nan 0.000 0.484 114 G N 2.945 111.727 108.800 -0.030 0.000 2.313 114 G HA2 -0.199 3.761 3.960 0.000 0.000 0.215 114 G HA3 -0.199 3.761 3.960 0.000 0.000 0.215 114 G C 0.275 175.161 174.900 -0.023 0.000 1.023 114 G CA 0.061 45.151 45.100 -0.018 0.000 0.626 114 G HN 0.631 nan 8.290 nan 0.000 0.503 115 Q N 0.573 120.357 119.800 -0.027 0.000 2.428 115 Q HA 0.394 4.734 4.340 0.000 0.000 0.276 115 Q C 0.174 176.149 176.000 -0.042 0.000 1.059 115 Q CA 0.582 56.370 55.803 -0.027 0.000 0.923 115 Q CB 0.459 29.183 28.738 -0.023 0.000 1.283 115 Q HN 0.498 nan 8.270 nan 0.000 0.447 116 Q N 1.694 121.472 119.800 -0.036 0.000 2.327 116 Q HA 0.469 4.809 4.340 0.000 0.000 0.270 116 Q C -1.675 174.297 176.000 -0.048 0.000 1.022 116 Q CA -0.422 55.350 55.803 -0.050 0.000 0.773 116 Q CB 1.838 30.557 28.738 -0.031 0.000 1.251 116 Q HN 0.501 nan 8.270 nan 0.000 0.457 117 V N 3.995 123.860 119.914 -0.082 0.000 2.881 117 V HA 0.859 4.979 4.120 0.000 0.000 0.316 117 V C -1.383 174.672 176.094 -0.065 0.000 1.070 117 V CA -0.405 61.861 62.300 -0.058 0.000 0.976 117 V CB 2.003 33.793 31.823 -0.056 0.000 1.038 117 V HN 0.583 nan 8.190 nan 0.000 0.446 118 V N 4.694 124.611 119.914 0.006 0.000 3.048 118 V HA 0.932 5.052 4.120 0.000 0.000 0.303 118 V C -0.496 175.665 176.094 0.112 0.000 1.214 118 V CA 0.164 62.504 62.300 0.067 0.000 0.984 118 V CB 2.018 33.887 31.823 0.076 0.000 1.054 118 V HN 1.639 nan 8.190 nan 0.000 0.430 119 A N 3.579 126.502 122.820 0.172 0.000 2.330 119 A HA 1.060 5.380 4.320 0.000 0.000 0.327 119 A C 0.154 177.860 177.584 0.203 0.000 1.155 119 A CA 0.072 52.226 52.037 0.195 0.000 0.803 119 A CB 1.385 20.512 19.000 0.210 0.000 1.208 119 A HN 2.484 nan 8.150 nan 0.000 0.477 120 G N 1.310 110.244 108.800 0.224 0.000 2.368 120 G HA2 0.402 4.362 3.960 0.000 0.000 0.303 120 G HA3 0.402 4.362 3.960 0.000 0.000 0.303 120 G C -3.046 171.889 174.900 0.060 0.000 1.590 120 G CA -0.489 44.717 45.100 0.177 0.000 0.938 120 G HN 0.272 nan 8.290 nan 0.000 0.675 121 P HA 0.051 nan 4.420 nan 0.000 0.236 121 P C 0.633 178.023 177.300 0.151 0.000 1.172 121 P CA 1.601 64.562 63.100 -0.231 0.000 0.759 121 P CB 0.163 31.549 31.700 -0.524 0.000 0.843 122 D N -1.341 119.129 120.400 0.116 0.000 2.597 122 D HA 0.145 4.785 4.640 0.000 0.000 0.261 122 D C 0.675 177.036 176.300 0.101 0.000 1.023 122 D CA -0.197 53.880 54.000 0.128 0.000 0.927 122 D CB -1.318 39.542 40.800 0.099 0.000 1.168 122 D HN -0.067 nan 8.370 nan 0.000 0.491 123 A N 2.399 125.271 122.820 0.087 0.000 2.616 123 A HA 0.107 4.427 4.320 0.000 0.000 0.242 123 A C -1.857 175.767 177.584 0.067 0.000 0.987 123 A CA -0.387 51.695 52.037 0.075 0.000 0.800 123 A CB -0.589 18.458 19.000 0.078 0.000 0.883 123 A HN 0.219 nan 8.150 nan 0.000 0.496 124 P HA 0.018 nan 4.420 nan 0.000 0.267 124 P C -0.168 177.159 177.300 0.045 0.000 1.200 124 P CA -0.157 62.970 63.100 0.046 0.000 0.772 124 P CB 0.360 32.082 31.700 0.036 0.000 0.855 125 I N 3.404 123.999 120.570 0.042 0.000 2.455 125 I HA 0.026 4.196 4.170 0.000 0.000 0.303 125 I C 1.101 177.240 176.117 0.036 0.000 1.180 125 I CA 0.869 62.193 61.300 0.039 0.000 1.469 125 I CB -1.843 36.177 38.000 0.034 0.000 1.480 125 I HN 0.500 nan 8.210 nan 0.000 0.669 126 Q N 3.056 122.880 119.800 0.040 0.000 2.527 126 Q HA 0.377 4.717 4.340 0.000 0.000 0.280 126 Q C -0.965 175.065 176.000 0.050 0.000 0.977 126 Q CA -1.001 54.826 55.803 0.040 0.000 0.837 126 Q CB 1.601 30.357 28.738 0.030 0.000 1.454 126 Q HN -0.066 nan 8.270 nan 0.000 0.387 127 V N 2.027 121.973 119.914 0.053 0.000 2.886 127 V HA -0.057 4.063 4.120 0.000 0.000 0.294 127 V C 1.519 177.656 176.094 0.072 0.000 1.219 127 V CA 2.553 64.894 62.300 0.068 0.000 1.334 127 V CB -0.649 31.197 31.823 0.037 0.000 0.828 127 V HN 1.160 nan 8.190 nan 0.000 0.480 128 G N 4.109 112.983 108.800 0.122 0.000 2.729 128 G HA2 -0.247 3.713 3.960 0.000 0.000 0.216 128 G HA3 -0.247 3.713 3.960 0.000 0.000 0.216 128 G C 0.257 175.203 174.900 0.076 0.000 1.252 128 G CA 0.073 45.231 45.100 0.097 0.000 0.751 128 G HN 0.685 nan 8.290 nan 0.000 0.527 129 N N 2.241 120.977 118.700 0.061 0.000 2.441 129 N HA 0.516 5.256 4.740 0.000 0.000 0.251 129 N C 0.262 175.809 175.510 0.060 0.000 1.242 129 N CA 1.065 54.151 53.050 0.060 0.000 0.898 129 N CB 1.277 39.797 38.487 0.054 0.000 1.100 129 N HN 1.136 nan 8.380 nan 0.000 0.443 130 A N 1.031 123.901 122.820 0.083 0.000 2.423 130 A HA 0.847 5.167 4.320 0.000 0.000 0.304 130 A C -0.885 176.759 177.584 0.101 0.000 1.104 130 A CA -0.463 51.627 52.037 0.088 0.000 0.757 130 A CB 1.023 20.101 19.000 0.131 0.000 1.313 130 A HN 0.483 nan 8.150 nan 0.000 0.423 131 L N -2.228 118.942 121.223 -0.088 0.000 2.995 131 L HA 0.561 4.901 4.340 0.000 0.000 0.281 131 L C -3.032 173.248 176.870 -0.983 0.000 1.010 131 L CA -1.755 52.771 54.840 -0.524 0.000 1.019 131 L CB 0.244 42.145 42.059 -0.263 0.000 1.601 131 L HN 0.274 nan 8.230 nan 0.000 0.360 132 P HA 0.398 nan 4.420 nan 0.000 0.287 132 P C 0.991 178.140 177.300 -0.252 0.000 1.281 132 P CA -0.289 62.385 63.100 -0.711 0.000 0.781 132 P CB 0.778 32.024 31.700 -0.757 0.000 0.903 133 L N 3.160 124.277 121.223 -0.176 0.000 2.113 133 L HA -0.336 4.004 4.340 0.000 0.000 0.221 133 L C 2.329 179.208 176.870 0.015 0.000 1.084 133 L CA 2.019 56.820 54.840 -0.065 0.000 0.787 133 L CB -0.532 41.492 42.059 -0.059 0.000 0.893 133 L HN 0.497 nan 8.230 nan 0.000 0.440 134 R N -1.457 119.085 120.500 0.069 0.000 2.237 134 R HA -0.134 4.206 4.340 0.000 0.000 0.219 134 R C 1.722 178.121 176.300 0.165 0.000 1.080 134 R CA 1.237 57.413 56.100 0.126 0.000 0.995 134 R CB -0.501 29.886 30.300 0.145 0.000 0.875 134 R HN 0.216 nan 8.270 nan 0.000 0.462 135 F N 0.909 120.797 119.950 -0.104 0.000 2.754 135 F HA 0.258 4.785 4.527 0.000 0.000 0.297 135 F C 0.427 176.190 175.800 -0.063 0.000 1.122 135 F CA -0.920 57.032 58.000 -0.080 0.000 1.400 135 F CB 0.164 39.106 39.000 -0.097 0.000 1.117 135 F HN -0.147 nan 8.300 nan 0.000 0.587 136 I N 1.922 122.555 120.570 0.105 0.000 2.312 136 I HA 0.240 4.410 4.170 0.000 0.000 0.291 136 I C -2.159 173.969 176.117 0.019 0.000 1.031 136 I CA -3.010 58.318 61.300 0.046 0.000 1.293 136 I CB -0.091 37.922 38.000 0.022 0.000 1.403 136 I HN -0.228 nan 8.210 nan 0.000 0.484 137 P HA -0.115 nan 4.420 nan 0.000 0.259 137 P C -0.157 177.145 177.300 0.003 0.000 1.155 137 P CA 0.068 63.169 63.100 0.001 0.000 0.759 137 P CB 0.240 31.942 31.700 0.004 0.000 0.753 138 V N 4.509 124.422 119.914 -0.002 0.000 2.509 138 V HA 0.254 4.374 4.120 0.000 0.000 0.297 138 V C 1.390 177.487 176.094 0.004 0.000 1.014 138 V CA 2.178 64.479 62.300 0.001 0.000 1.127 138 V CB -0.488 31.334 31.823 -0.001 0.000 0.925 138 V HN 0.983 nan 8.190 nan 0.000 0.480 139 G N 3.821 112.626 108.800 0.007 0.000 2.352 139 G HA2 -0.219 3.741 3.960 0.000 0.000 0.204 139 G HA3 -0.219 3.741 3.960 0.000 0.000 0.204 139 G C 0.375 175.283 174.900 0.013 0.000 1.004 139 G CA 0.216 45.322 45.100 0.009 0.000 0.648 139 G HN 1.585 nan 8.290 nan 0.000 0.491 140 T N 0.732 115.295 114.554 0.014 0.000 2.934 140 T HA 0.484 4.834 4.350 0.000 0.000 0.306 140 T C 0.817 175.532 174.700 0.025 0.000 1.042 140 T CA 0.170 62.282 62.100 0.020 0.000 1.145 140 T CB 1.666 70.547 68.868 0.022 0.000 0.982 140 T HN 1.725 nan 8.240 nan 0.000 0.544 141 V N 1.115 121.049 119.914 0.033 0.000 2.863 141 V HA 0.890 5.010 4.120 0.000 0.000 0.307 141 V C 0.201 176.332 176.094 0.063 0.000 1.061 141 V CA -0.862 61.463 62.300 0.041 0.000 1.024 141 V CB 1.175 33.021 31.823 0.039 0.000 1.049 141 V HN 1.036 nan 8.190 nan 0.000 0.471 142 V N 3.337 123.296 119.914 0.075 0.000 3.204 142 V HA 0.678 4.798 4.120 0.000 0.000 0.298 142 V C -1.255 174.926 176.094 0.144 0.000 1.328 142 V CA -0.304 62.060 62.300 0.107 0.000 1.035 142 V CB 2.229 34.070 31.823 0.030 0.000 1.095 142 V HN 1.525 nan 8.190 nan 0.000 0.442 143 H N 3.019 122.090 119.070 0.001 0.000 2.869 143 H HA 0.823 5.379 4.556 0.000 0.000 0.342 143 H C 0.112 175.430 175.328 -0.016 0.000 1.250 143 H CA -0.459 55.584 56.048 -0.008 0.000 1.217 143 H CB 1.492 31.253 29.762 -0.003 0.000 1.917 143 H HN 2.217 nan 8.280 nan 0.000 0.586 144 A N 0.460 123.240 122.820 -0.067 0.000 2.018 144 A HA -0.054 4.266 4.320 0.000 0.000 0.263 144 A C -0.475 177.012 177.584 -0.162 0.000 1.361 144 A CA 0.745 52.674 52.037 -0.180 0.000 0.737 144 A CB -2.378 16.476 19.000 -0.243 0.000 1.189 144 A HN 0.538 nan 8.150 nan 0.000 0.304 145 V N 2.192 122.044 119.914 -0.104 0.000 2.850 145 V HA 0.513 4.633 4.120 0.000 0.000 0.315 145 V C 0.695 176.765 176.094 -0.039 0.000 1.064 145 V CA -0.736 61.530 62.300 -0.056 0.000 0.979 145 V CB 1.861 33.665 31.823 -0.032 0.000 1.039 145 V HN 0.739 nan 8.190 nan 0.000 0.452 146 E N 0.834 121.049 120.200 0.024 0.000 2.231 146 E HA 0.257 4.607 4.350 0.000 0.000 0.277 146 E C 0.148 176.785 176.600 0.062 0.000 0.999 146 E CA -0.602 55.839 56.400 0.069 0.000 0.827 146 E CB 1.923 31.732 29.700 0.182 0.000 1.101 146 E HN 0.530 nan 8.360 nan 0.000 0.393 147 L N 2.563 123.821 121.223 0.058 0.000 2.102 147 L HA 0.107 4.447 4.340 0.000 0.000 0.202 147 L C 0.206 177.124 176.870 0.081 0.000 1.076 147 L CA 1.703 56.573 54.840 0.049 0.000 0.761 147 L CB 0.258 42.342 42.059 0.041 0.000 0.921 147 L HN 0.467 nan 8.230 nan 0.000 0.444 148 E N 1.437 121.705 120.200 0.113 0.000 2.187 148 E HA 0.308 4.658 4.350 0.000 0.000 0.268 148 E C -2.420 174.291 176.600 0.184 0.000 0.896 148 E CA -2.535 53.949 56.400 0.141 0.000 0.766 148 E CB 1.445 31.213 29.700 0.113 0.000 1.142 148 E HN 0.063 nan 8.360 nan 0.000 0.408 149 P HA -0.108 nan 4.420 nan 0.000 0.265 149 P C -0.329 177.048 177.300 0.128 0.000 1.187 149 P CA 0.203 63.449 63.100 0.243 0.000 0.766 149 P CB 0.628 32.546 31.700 0.364 0.000 0.820 150 K N 0.641 121.082 120.400 0.069 0.000 3.529 150 K HA -0.166 4.154 4.320 0.000 0.000 0.313 150 K C 0.735 177.510 176.600 0.293 0.000 1.316 150 K CA 1.348 57.489 56.287 -0.244 0.000 0.988 150 K CB -1.877 30.409 32.500 -0.357 0.000 1.252 150 K HN 0.650 nan 8.250 nan 0.000 0.438 151 K N 0.799 121.402 120.400 0.338 0.000 2.374 151 K HA 0.203 4.523 4.320 0.000 0.000 0.196 151 K C 0.643 177.405 176.600 0.270 0.000 1.023 151 K CA 0.545 56.991 56.287 0.264 0.000 1.103 151 K CB 0.749 33.346 32.500 0.161 0.000 0.848 151 K HN 0.375 nan 8.250 nan 0.000 0.528 152 G N 2.050 111.059 108.800 0.349 0.000 3.295 152 G HA2 -0.097 3.863 3.960 0.000 0.000 0.686 152 G HA3 -0.097 3.863 3.960 0.000 0.000 0.686 152 G C -0.024 174.903 174.900 0.045 0.000 0.958 152 G CA -0.540 44.629 45.100 0.115 0.000 0.787 152 G HN 0.392 nan 8.290 nan 0.000 0.523 153 A N 2.172 124.965 122.820 -0.047 0.000 2.611 153 A HA 0.316 4.636 4.320 0.000 0.000 0.239 153 A C 1.354 178.801 177.584 -0.229 0.000 0.995 153 A CA 1.751 53.692 52.037 -0.160 0.000 0.813 153 A CB 0.076 18.893 19.000 -0.305 0.000 0.880 153 A HN 1.270 nan 8.150 nan 0.000 0.481 154 K N 0.517 120.815 120.400 -0.171 0.000 2.608 154 K HA 0.233 4.553 4.320 0.000 0.000 0.209 154 K C -1.078 175.454 176.600 -0.115 0.000 1.369 154 K CA -0.188 56.018 56.287 -0.136 0.000 1.029 154 K CB 0.334 32.810 32.500 -0.040 0.000 1.139 154 K HN 0.500 nan 8.250 nan 0.000 0.623 155 L N 0.341 121.494 121.223 -0.117 0.000 2.309 155 L HA 0.586 4.926 4.340 0.000 0.000 0.261 155 L C -0.418 176.412 176.870 -0.067 0.000 1.021 155 L CA -0.797 54.000 54.840 -0.071 0.000 0.823 155 L CB 1.331 43.368 42.059 -0.037 0.000 1.366 155 L HN 0.165 nan 8.230 nan 0.000 0.423 156 A N 1.760 124.565 122.820 -0.025 0.000 1.786 156 A HA -0.171 4.149 4.320 0.000 0.000 0.237 156 A C 0.752 178.342 177.584 0.010 0.000 1.309 156 A CA 1.469 53.512 52.037 0.011 0.000 0.713 156 A CB -1.057 17.969 19.000 0.042 0.000 1.194 156 A HN 0.853 nan 8.150 nan 0.000 0.252 157 R N 0.013 120.510 120.500 -0.004 0.000 2.504 157 R HA 0.510 4.850 4.340 0.000 0.000 0.341 157 R C 0.535 176.840 176.300 0.009 0.000 0.905 157 R CA 0.272 56.367 56.100 -0.007 0.000 1.133 157 R CB 0.062 30.301 30.300 -0.101 0.000 1.704 157 R HN 1.467 nan 8.270 nan 0.000 0.503 158 A N 1.823 124.650 122.820 0.011 0.000 2.279 158 A HA 0.734 5.054 4.320 0.000 0.000 0.303 158 A C 0.414 178.002 177.584 0.006 0.000 1.108 158 A CA -0.198 51.844 52.037 0.009 0.000 0.830 158 A CB 0.512 19.530 19.000 0.031 0.000 1.106 158 A HN 0.343 nan 8.150 nan 0.000 0.493 159 A N 0.520 123.326 122.820 -0.023 0.000 2.538 159 A HA 0.371 4.691 4.320 0.000 0.000 0.280 159 A C 1.632 179.243 177.584 0.045 0.000 0.987 159 A CA 1.233 53.262 52.037 -0.013 0.000 0.992 159 A CB -1.409 17.590 19.000 -0.003 0.000 0.841 159 A HN 2.798 nan 8.150 nan 0.000 0.478 160 G N 2.836 111.646 108.800 0.016 0.000 2.283 160 G HA2 -0.168 3.792 3.960 0.000 0.000 0.280 160 G HA3 -0.168 3.792 3.960 0.000 0.000 0.280 160 G C 0.503 175.412 174.900 0.016 0.000 1.029 160 G CA 1.397 46.506 45.100 0.014 0.000 0.840 160 G HN 2.219 nan 8.290 nan 0.000 0.505 161 T N -2.589 111.975 114.554 0.017 0.000 2.849 161 T HA 0.870 5.220 4.350 0.000 0.000 0.276 161 T C 0.310 175.029 174.700 0.031 0.000 0.971 161 T CA 0.527 62.643 62.100 0.026 0.000 0.949 161 T CB 2.295 71.182 68.868 0.031 0.000 1.093 161 T HN 2.004 nan 8.240 nan 0.000 0.545 162 S N -1.141 114.583 115.700 0.040 0.000 2.656 162 S HA 0.662 5.132 4.470 0.000 0.000 0.265 162 S C -1.634 172.992 174.600 0.042 0.000 1.110 162 S CA -0.704 57.529 58.200 0.056 0.000 0.821 162 S CB 0.687 63.914 63.200 0.046 0.000 1.099 162 S HN 1.834 nan 8.310 nan 0.000 0.471 163 A N 0.557 123.404 122.820 0.044 0.000 2.449 163 A HA 0.827 5.147 4.320 0.000 0.000 0.302 163 A C -1.023 176.576 177.584 0.025 0.000 1.048 163 A CA -0.586 51.468 52.037 0.027 0.000 0.708 163 A CB 1.946 20.957 19.000 0.018 0.000 1.274 163 A HN 0.896 nan 8.150 nan 0.000 0.410 164 Q N 2.415 122.225 119.800 0.018 0.000 2.331 164 Q HA 0.491 4.831 4.340 0.000 0.000 0.267 164 Q C -0.608 175.399 176.000 0.011 0.000 1.006 164 Q CA -0.836 54.976 55.803 0.016 0.000 0.818 164 Q CB 0.871 29.618 28.738 0.015 0.000 1.276 164 Q HN 0.678 nan 8.270 nan 0.000 0.450 165 I N 2.821 123.397 120.570 0.010 0.000 3.045 165 I HA -0.125 4.045 4.170 0.000 0.000 0.288 165 I C 0.719 176.840 176.117 0.007 0.000 1.238 165 I CA 0.828 62.132 61.300 0.007 0.000 1.396 165 I CB 0.596 38.600 38.000 0.007 0.000 1.355 165 I HN 0.866 nan 8.210 nan 0.000 0.601 166 Q N 1.495 121.299 119.800 0.007 0.000 2.123 166 Q HA 0.364 4.704 4.340 0.000 0.000 0.244 166 Q C -0.166 175.840 176.000 0.009 0.000 0.769 166 Q CA 0.546 56.354 55.803 0.008 0.000 0.938 166 Q CB 1.359 30.102 28.738 0.008 0.000 1.170 166 Q HN 0.990 nan 8.270 nan 0.000 0.469 167 G N -0.289 108.517 108.800 0.010 0.000 2.339 167 G HA2 0.356 4.316 3.960 0.000 0.000 0.302 167 G HA3 0.356 4.316 3.960 0.000 0.000 0.302 167 G C -1.655 173.256 174.900 0.018 0.000 1.425 167 G CA -1.030 44.078 45.100 0.013 0.000 0.899 167 G HN -0.014 nan 8.290 nan 0.000 0.619 168 R N -0.327 120.184 120.500 0.019 0.000 2.832 168 R HA 0.797 5.137 4.340 0.000 0.000 0.271 168 R C -0.947 175.377 176.300 0.040 0.000 0.996 168 R CA -0.862 55.255 56.100 0.028 0.000 0.977 168 R CB 2.360 32.668 30.300 0.013 0.000 1.168 168 R HN 0.549 nan 8.270 nan 0.000 0.482 169 E N 0.226 120.462 120.200 0.061 0.000 2.683 169 E HA 0.210 4.560 4.350 0.000 0.000 0.339 169 E C -0.505 176.141 176.600 0.076 0.000 0.921 169 E CA 0.104 56.546 56.400 0.070 0.000 0.786 169 E CB 1.509 31.264 29.700 0.091 0.000 1.363 169 E HN 0.866 nan 8.360 nan 0.000 0.401 170 G N 3.665 112.482 108.800 0.028 0.000 2.574 170 G HA2 -0.328 3.632 3.960 0.000 0.000 0.282 170 G HA3 -0.328 3.632 3.960 0.000 0.000 0.282 170 G C 0.299 175.179 174.900 -0.034 0.000 1.257 170 G CA 0.312 45.400 45.100 -0.020 0.000 0.956 170 G HN 0.656 nan 8.290 nan 0.000 0.560 171 D N 0.312 120.631 120.400 -0.135 0.000 2.338 171 D HA 0.208 4.848 4.640 0.000 0.000 0.239 171 D C 0.230 176.548 176.300 0.031 0.000 1.095 171 D CA 0.835 54.791 54.000 -0.072 0.000 0.888 171 D CB -0.031 40.698 40.800 -0.118 0.000 0.899 171 D HN 0.237 nan 8.370 nan 0.000 0.525 172 Y N -0.446 119.870 120.300 0.026 0.000 2.567 172 Y HA 0.515 5.065 4.550 0.000 0.000 0.333 172 Y C 0.288 176.176 175.900 -0.020 0.000 1.106 172 Y CA -1.615 56.476 58.100 -0.015 0.000 1.157 172 Y CB 1.521 39.936 38.460 -0.075 0.000 1.277 172 Y HN -0.361 nan 8.280 nan 0.000 0.490 173 V N 3.387 123.391 119.914 0.150 0.000 3.049 173 V HA 0.606 4.726 4.120 0.000 0.000 0.309 173 V C -1.219 174.876 176.094 0.002 0.000 1.148 173 V CA -0.978 61.356 62.300 0.056 0.000 0.990 173 V CB 2.139 33.982 31.823 0.033 0.000 1.039 173 V HN 0.594 nan 8.190 nan 0.000 0.430 174 I N 5.720 126.293 120.570 0.005 0.000 2.385 174 I HA 0.537 4.707 4.170 0.000 0.000 0.294 174 I C -0.481 175.631 176.117 -0.008 0.000 0.988 174 I CA -0.416 60.879 61.300 -0.008 0.000 1.265 174 I CB 1.286 39.289 38.000 0.006 0.000 1.388 174 I HN 0.373 nan 8.210 nan 0.000 0.480 175 L N 5.035 126.249 121.223 -0.014 0.000 2.283 175 L HA 0.631 4.971 4.340 0.000 0.000 0.259 175 L C -0.285 176.584 176.870 -0.002 0.000 1.027 175 L CA -0.920 53.915 54.840 -0.007 0.000 0.828 175 L CB 2.308 44.359 42.059 -0.013 0.000 1.380 175 L HN 0.540 nan 8.230 nan 0.000 0.425 176 R N 1.428 121.930 120.500 0.004 0.000 2.412 176 R HA 0.523 4.863 4.340 0.000 0.000 0.304 176 R C -1.441 174.864 176.300 0.009 0.000 1.066 176 R CA -0.440 55.664 56.100 0.007 0.000 0.923 176 R CB 0.587 30.893 30.300 0.009 0.000 1.156 176 R HN 0.495 nan 8.270 nan 0.000 0.513 177 L N 6.043 127.271 121.223 0.008 0.000 2.416 177 L HA 0.312 4.652 4.340 0.000 0.000 0.272 177 L C -1.318 175.560 176.870 0.013 0.000 1.161 177 L CA -2.028 52.818 54.840 0.009 0.000 0.845 177 L CB 0.702 42.766 42.059 0.007 0.000 1.119 177 L HN 0.461 nan 8.230 nan 0.000 0.464 178 P HA -0.227 nan 4.420 nan 0.000 0.224 178 P C 0.572 177.883 177.300 0.019 0.000 1.138 178 P CA 1.227 64.339 63.100 0.019 0.000 0.791 178 P CB 0.108 31.821 31.700 0.022 0.000 0.750 179 S N -3.924 111.786 115.700 0.017 0.000 2.549 179 S HA 0.400 4.870 4.470 0.000 0.000 0.225 179 S C 1.615 176.225 174.600 0.015 0.000 1.039 179 S CA 0.287 58.497 58.200 0.017 0.000 0.942 179 S CB 0.815 64.025 63.200 0.018 0.000 0.881 179 S HN 0.338 nan 8.310 nan 0.000 0.503 180 G N 2.145 110.953 108.800 0.014 0.000 2.307 180 G HA2 -0.243 3.717 3.960 0.000 0.000 0.210 180 G HA3 -0.243 3.717 3.960 0.000 0.000 0.210 180 G C -0.067 174.841 174.900 0.012 0.000 1.005 180 G CA -0.062 45.046 45.100 0.013 0.000 0.634 180 G HN 0.497 nan 8.290 nan 0.000 0.496 181 E N 1.206 121.414 120.200 0.013 0.000 2.652 181 E HA 0.254 4.604 4.350 0.000 0.000 0.255 181 E C 0.074 176.681 176.600 0.011 0.000 0.952 181 E CA -0.017 56.390 56.400 0.012 0.000 0.947 181 E CB 0.027 29.735 29.700 0.013 0.000 0.912 181 E HN 0.405 nan 8.360 nan 0.000 0.489 182 L N 5.431 126.661 121.223 0.012 0.000 2.264 182 L HA 0.435 4.775 4.340 0.000 0.000 0.289 182 L C 0.333 177.209 176.870 0.009 0.000 1.044 182 L CA -0.345 54.501 54.840 0.010 0.000 0.807 182 L CB 1.196 43.263 42.059 0.012 0.000 1.192 182 L HN 0.545 nan 8.230 nan 0.000 0.425 183 R N 2.427 122.925 120.500 -0.002 0.000 2.854 183 R HA 0.425 4.765 4.340 0.000 0.000 0.271 183 R C -1.003 175.260 176.300 -0.061 0.000 0.994 183 R CA -0.797 55.295 56.100 -0.013 0.000 0.945 183 R CB 1.666 31.958 30.300 -0.013 0.000 1.194 183 R HN 0.338 nan 8.270 nan 0.000 0.476 184 K N 2.200 122.524 120.400 -0.126 0.000 2.299 184 K HA 0.309 4.629 4.320 0.000 0.000 0.268 184 K C -1.147 175.097 176.600 -0.594 0.000 1.075 184 K CA -0.425 55.667 56.287 -0.324 0.000 0.936 184 K CB 1.424 33.688 32.500 -0.393 0.000 1.228 184 K HN 0.276 nan 8.250 nan 0.000 0.454 185 V N 2.585 122.286 119.914 -0.355 0.000 2.612 185 V HA 0.092 4.212 4.120 0.000 0.000 0.301 185 V C 0.056 176.099 176.094 -0.084 0.000 1.046 185 V CA -0.903 61.238 62.300 -0.264 0.000 0.946 185 V CB 1.251 33.019 31.823 -0.091 0.000 1.003 185 V HN 0.681 nan 8.190 nan 0.000 0.459 186 H N 2.289 121.351 119.070 -0.013 0.000 2.848 186 H HA 0.244 4.800 4.556 0.000 0.000 0.341 186 H C 1.212 176.628 175.328 0.146 0.000 1.060 186 H CA 0.546 56.768 56.048 0.290 0.000 1.444 186 H CB 1.222 31.134 29.762 0.250 0.000 1.446 186 H HN 0.684 nan 8.280 nan 0.000 0.583 187 G N 4.001 112.666 108.800 -0.224 0.000 2.586 187 G HA2 -0.298 3.662 3.960 0.000 0.000 0.218 187 G HA3 -0.298 3.662 3.960 0.000 0.000 0.218 187 G C 1.099 175.682 174.900 -0.527 0.000 1.216 187 G CA 0.734 45.654 45.100 -0.301 0.000 0.786 187 G HN 0.738 nan 8.290 nan 0.000 0.583 188 E N 0.028 119.618 120.200 -1.017 0.000 2.492 188 E HA -0.074 4.276 4.350 0.000 0.000 0.204 188 E C 0.849 177.318 176.600 -0.217 0.000 1.073 188 E CA 0.093 56.195 56.400 -0.497 0.000 0.887 188 E CB -0.801 28.816 29.700 -0.139 0.000 0.813 188 E HN 0.276 nan 8.360 nan 0.000 0.562 189 C N 1.585 120.744 119.300 -0.234 0.000 2.632 189 C HA 0.123 4.583 4.460 0.000 0.000 0.415 189 C C 0.809 175.823 174.990 0.040 0.000 1.332 189 C CA -0.713 58.335 59.018 0.050 0.000 1.874 189 C CB -1.185 26.589 27.740 0.056 0.000 2.596 189 C HN 0.187 nan 8.230 nan 0.000 0.590 190 Y N 1.296 121.650 120.300 0.089 0.000 2.300 190 Y HA 0.499 5.049 4.550 0.000 0.000 0.328 190 Y C 0.611 176.517 175.900 0.009 0.000 1.270 190 Y CA 0.545 58.686 58.100 0.067 0.000 1.352 190 Y CB 0.714 39.281 38.460 0.177 0.000 1.286 190 Y HN 0.837 nan 8.280 nan 0.000 0.536 191 A N 1.229 124.070 122.820 0.035 0.000 2.577 191 A HA 0.484 4.804 4.320 0.000 0.000 0.297 191 A C -1.141 176.398 177.584 -0.075 0.000 1.060 191 A CA -0.622 51.394 52.037 -0.035 0.000 0.697 191 A CB 1.205 20.172 19.000 -0.056 0.000 1.281 191 A HN 0.536 nan 8.150 nan 0.000 0.402 192 T N 1.170 115.605 114.554 -0.198 0.000 2.771 192 T HA 0.484 4.834 4.350 0.000 0.000 0.281 192 T C 0.062 174.609 174.700 -0.255 0.000 0.982 192 T CA -0.029 61.926 62.100 -0.241 0.000 0.978 192 T CB 0.698 69.375 68.868 -0.319 0.000 0.930 192 T HN 1.933 nan 8.240 nan 0.000 0.447 193 V N 6.672 126.575 119.914 -0.018 0.000 2.742 193 V HA 0.395 4.515 4.120 0.000 0.000 0.302 193 V C 1.137 177.401 176.094 0.283 0.000 1.133 193 V CA 2.318 64.679 62.300 0.101 0.000 1.284 193 V CB -0.743 31.131 31.823 0.085 0.000 0.850 193 V HN 1.545 nan 8.190 nan 0.000 0.494 194 G N 3.905 112.847 108.800 0.238 0.000 2.443 194 G HA2 0.417 4.377 3.960 0.000 0.000 0.209 194 G HA3 0.417 4.377 3.960 0.000 0.000 0.209 194 G C -0.262 174.728 174.900 0.151 0.000 1.176 194 G CA -0.313 44.897 45.100 0.183 0.000 1.074 194 G HN 2.326 nan 8.290 nan 0.000 0.577 195 A N -1.808 120.953 122.820 -0.098 0.000 2.539 195 A HA 0.803 5.123 4.320 0.000 0.000 0.296 195 A C 0.993 178.363 177.584 -0.357 0.000 1.073 195 A CA 0.543 52.495 52.037 -0.141 0.000 0.700 195 A CB 1.630 20.600 19.000 -0.050 0.000 1.296 195 A HN 1.851 nan 8.150 nan 0.000 0.405 196 V N 1.565 121.350 119.914 -0.215 0.000 3.099 196 V HA 0.043 4.163 4.120 0.000 0.000 0.269 196 V C 1.720 177.738 176.094 -0.128 0.000 1.150 196 V CA 1.914 64.109 62.300 -0.175 0.000 1.165 196 V CB -2.119 29.679 31.823 -0.042 0.000 0.756 196 V HN 2.111 nan 8.190 nan 0.000 0.527 197 G N 0.425 109.159 108.800 -0.110 0.000 2.801 197 G HA2 -0.389 3.571 3.960 0.000 0.000 0.244 197 G HA3 -0.389 3.571 3.960 0.000 0.000 0.244 197 G C 0.260 175.150 174.900 -0.016 0.000 1.385 197 G CA 0.275 45.340 45.100 -0.058 0.000 0.894 197 G HN 0.988 nan 8.290 nan 0.000 0.562 198 N N -1.697 117.010 118.700 0.011 0.000 2.714 198 N HA -0.138 4.602 4.740 0.000 0.000 0.252 198 N C 1.422 176.973 175.510 0.067 0.000 1.014 198 N CA 1.066 54.144 53.050 0.047 0.000 0.735 198 N CB -1.068 37.446 38.487 0.045 0.000 0.924 198 N HN 1.937 nan 8.380 nan 0.000 0.540 199 A N -0.170 122.679 122.820 0.048 0.000 2.121 199 A HA -0.122 4.198 4.320 0.000 0.000 0.218 199 A C 1.753 179.380 177.584 0.070 0.000 1.154 199 A CA 1.308 53.377 52.037 0.055 0.000 0.679 199 A CB -0.043 18.974 19.000 0.030 0.000 0.795 199 A HN 0.582 nan 8.150 nan 0.000 0.458 200 D N -0.902 119.541 120.400 0.072 0.000 2.219 200 D HA -0.157 4.483 4.640 0.000 0.000 0.205 200 D C 1.517 177.868 176.300 0.083 0.000 0.970 200 D CA 1.106 55.142 54.000 0.061 0.000 0.851 200 D CB -0.274 40.554 40.800 0.048 0.000 0.943 200 D HN 0.733 nan 8.370 nan 0.000 0.488 201 H N 1.530 120.622 119.070 0.035 0.000 2.518 201 H HA -0.134 4.422 4.556 0.000 0.000 0.294 201 H C 1.020 176.370 175.328 0.037 0.000 1.083 201 H CA 1.579 57.655 56.048 0.047 0.000 1.264 201 H CB 0.016 29.810 29.762 0.054 0.000 1.370 201 H HN 0.109 nan 8.280 nan 0.000 0.560 202 K N -1.028 119.339 120.400 -0.056 0.000 2.708 202 K HA 0.112 4.432 4.320 0.000 0.000 0.219 202 K C 0.092 176.638 176.600 -0.089 0.000 1.068 202 K CA 0.066 56.288 56.287 -0.108 0.000 1.212 202 K CB 0.285 32.778 32.500 -0.012 0.000 0.978 202 K HN 0.181 nan 8.250 nan 0.000 0.475 203 N N 0.979 119.621 118.700 -0.096 0.000 2.011 203 N HA 0.111 4.851 4.740 0.000 0.000 0.228 203 N C -0.100 175.378 175.510 -0.054 0.000 1.378 203 N CA -0.219 52.796 53.050 -0.057 0.000 0.852 203 N CB 0.690 39.162 38.487 -0.025 0.000 1.111 203 N HN 0.403 nan 8.380 nan 0.000 0.497 204 I N 0.207 120.731 120.570 -0.076 0.000 2.505 204 I HA 0.231 4.401 4.170 0.000 0.000 0.287 204 I C 0.216 176.309 176.117 -0.040 0.000 1.104 204 I CA -0.429 60.849 61.300 -0.036 0.000 1.387 204 I CB 0.460 38.452 38.000 -0.014 0.000 1.404 204 I HN -0.403 nan 8.210 nan 0.000 0.528 205 V N 7.817 127.723 119.914 -0.013 0.000 2.446 205 V HA 0.020 4.140 4.120 0.000 0.000 0.276 205 V C 1.282 177.358 176.094 -0.030 0.000 1.030 205 V CA 0.009 62.295 62.300 -0.024 0.000 1.033 205 V CB 0.815 32.642 31.823 0.006 0.000 0.993 205 V HN 0.825 nan 8.190 nan 0.000 0.477 206 L N 4.347 125.539 121.223 -0.050 0.000 1.934 206 L HA -0.045 4.295 4.340 0.000 0.000 0.227 206 L C 1.853 178.658 176.870 -0.108 0.000 1.084 206 L CA 2.521 57.319 54.840 -0.070 0.000 0.790 206 L CB -0.522 41.492 42.059 -0.076 0.000 0.896 206 L HN 0.949 nan 8.230 nan 0.000 0.437 207 G N -1.785 106.954 108.800 -0.102 0.000 1.828 207 G HA2 -0.132 3.828 3.960 0.000 0.000 0.128 207 G HA3 -0.132 3.828 3.960 0.000 0.000 0.128 207 G C -0.023 174.807 174.900 -0.117 0.000 2.299 207 G CA 0.088 45.117 45.100 -0.117 0.000 1.389 207 G HN 0.349 nan 8.290 nan 0.000 0.437 208 K N 0.054 120.335 120.400 -0.198 0.000 2.264 208 K HA 0.898 5.218 4.320 0.000 0.000 0.272 208 K C 1.628 178.124 176.600 -0.173 0.000 1.003 208 K CA 0.227 56.407 56.287 -0.177 0.000 1.266 208 K CB 0.941 33.307 32.500 -0.223 0.000 1.820 208 K HN 0.760 nan 8.250 nan 0.000 0.818 209 A N 0.682 123.404 122.820 -0.164 0.000 1.920 209 A HA 0.250 4.570 4.320 0.000 0.000 0.209 209 A C 1.382 178.845 177.584 -0.201 0.000 1.229 209 A CA 0.793 52.751 52.037 -0.132 0.000 0.671 209 A CB -1.139 17.812 19.000 -0.080 0.000 0.886 209 A HN 0.676 nan 8.150 nan 0.000 0.461 210 G N -2.315 106.326 108.800 -0.265 0.000 2.661 210 G HA2 0.286 4.246 3.960 0.000 0.000 0.272 210 G HA3 0.286 4.246 3.960 0.000 0.000 0.272 210 G C 0.644 175.033 174.900 -0.852 0.000 1.296 210 G CA 0.870 45.697 45.100 -0.455 0.000 0.998 210 G HN 0.802 nan 8.290 nan 0.000 0.553 211 R N -2.201 117.224 120.500 -1.793 0.000 1.656 211 R HA -0.247 4.093 4.340 0.000 0.000 0.093 211 R C 2.190 178.278 176.300 -0.353 0.000 0.929 211 R CA 2.527 57.864 56.100 -1.271 0.000 1.941 211 R CB -1.775 28.012 30.300 -0.856 0.000 0.482 211 R HN 0.482 nan 8.270 nan 0.000 0.706 212 S N -0.511 115.027 115.700 -0.269 0.000 2.406 212 S HA 0.082 4.552 4.470 0.000 0.000 0.228 212 S C 1.291 175.898 174.600 0.012 0.000 1.020 212 S CA 1.019 59.175 58.200 -0.073 0.000 0.965 212 S CB -0.068 63.087 63.200 -0.076 0.000 0.798 212 S HN 0.311 nan 8.310 nan 0.000 0.488 213 R N -0.324 120.160 120.500 -0.027 0.000 2.275 213 R HA 0.096 4.436 4.340 0.000 0.000 0.199 213 R C 1.237 177.742 176.300 0.343 0.000 0.989 213 R CA 0.295 56.468 56.100 0.122 0.000 1.016 213 R CB -0.368 29.991 30.300 0.099 0.000 0.918 213 R HN 0.499 nan 8.270 nan 0.000 0.473 214 W N 0.405 121.747 121.300 0.069 0.000 2.526 214 W HA 0.173 4.833 4.660 0.000 0.000 0.294 214 W C 1.926 178.508 176.519 0.104 0.000 1.181 214 W CA -0.287 57.110 57.345 0.086 0.000 1.373 214 W CB -1.086 28.416 29.460 0.070 0.000 1.112 214 W HN -0.063 nan 8.180 nan 0.000 0.545 215 L N 0.279 121.711 121.223 0.348 0.000 2.089 215 L HA -0.104 4.236 4.340 0.000 0.000 0.213 215 L C 1.633 178.627 176.870 0.207 0.000 1.079 215 L CA 2.012 56.997 54.840 0.241 0.000 0.758 215 L CB -1.175 40.990 42.059 0.177 0.000 0.891 215 L HN 0.322 nan 8.230 nan 0.000 0.433 216 G N 0.163 109.086 108.800 0.205 0.000 2.237 216 G HA2 -0.170 3.790 3.960 0.000 0.000 0.153 216 G HA3 -0.170 3.790 3.960 0.000 0.000 0.153 216 G C -0.142 174.843 174.900 0.142 0.000 1.039 216 G CA -0.671 44.531 45.100 0.171 0.000 0.719 216 G HN 0.290 nan 8.290 nan 0.000 0.491 217 R N 0.616 121.197 120.500 0.135 0.000 2.295 217 R HA 0.548 4.888 4.340 0.000 0.000 0.324 217 R C 0.264 176.636 176.300 0.121 0.000 0.968 217 R CA -0.933 55.243 56.100 0.128 0.000 0.837 217 R CB 1.382 31.751 30.300 0.115 0.000 1.133 217 R HN 0.096 nan 8.270 nan 0.000 0.450 218 R N 2.759 123.346 120.500 0.146 0.000 2.560 218 R HA 0.280 4.620 4.340 0.000 0.000 0.270 218 R C -2.014 174.378 176.300 0.154 0.000 1.074 218 R CA -1.999 54.188 56.100 0.145 0.000 1.140 218 R CB 0.176 30.571 30.300 0.158 0.000 1.073 218 R HN 0.469 nan 8.270 nan 0.000 0.527 219 P HA -0.032 nan 4.420 nan 0.000 0.266 219 P C -0.799 176.533 177.300 0.053 0.000 1.195 219 P CA 0.401 63.543 63.100 0.071 0.000 0.768 219 P CB 0.419 32.152 31.700 0.055 0.000 0.838 220 H N 1.206 120.100 119.070 -0.294 0.000 2.504 220 H HA 0.422 4.978 4.556 0.000 0.000 0.322 220 H C -0.287 174.737 175.328 -0.506 0.000 1.055 220 H CA -1.093 54.444 56.048 -0.851 0.000 1.231 220 H CB 1.151 30.389 29.762 -0.872 0.000 1.417 220 H HN 0.238 nan 8.280 nan 0.000 0.472 221 V N 4.375 124.204 119.914 -0.141 0.000 2.370 221 V HA 0.435 4.555 4.120 0.000 0.000 0.279 221 V C -0.101 176.012 176.094 0.032 0.000 1.029 221 V CA -0.946 61.362 62.300 0.015 0.000 0.870 221 V CB 0.989 32.859 31.823 0.079 0.000 0.984 221 V HN 0.802 nan 8.190 nan 0.000 0.451 222 R N 4.963 125.426 120.500 -0.062 0.000 2.399 222 R HA 0.267 4.607 4.340 0.000 0.000 0.324 222 R C 1.687 177.875 176.300 -0.187 0.000 1.030 222 R CA 0.443 56.466 56.100 -0.128 0.000 0.984 222 R CB 0.323 30.545 30.300 -0.130 0.000 0.961 222 R HN 1.032 nan 8.270 nan 0.000 0.433 223 G N 3.695 112.265 108.800 -0.384 0.000 2.732 223 G HA2 -0.406 3.554 3.960 0.000 0.000 0.222 223 G HA3 -0.406 3.554 3.960 0.000 0.000 0.222 223 G C 0.615 175.235 174.900 -0.467 0.000 1.203 223 G CA 0.941 45.563 45.100 -0.795 0.000 0.780 223 G HN 0.754 nan 8.290 nan 0.000 0.621 224 A N -0.281 122.350 122.820 -0.316 0.000 2.535 224 A HA 0.600 4.920 4.320 0.000 0.000 0.290 224 A C 1.103 178.641 177.584 -0.078 0.000 1.270 224 A CA 1.282 53.273 52.037 -0.076 0.000 0.937 224 A CB -0.475 18.529 19.000 0.007 0.000 1.096 224 A HN 1.829 nan 8.150 nan 0.000 0.534 225 A N 2.206 124.990 122.820 -0.060 0.000 2.510 225 A HA 0.111 4.431 4.320 0.000 0.000 0.189 225 A C 0.931 178.500 177.584 -0.024 0.000 2.148 225 A CA 0.617 52.629 52.037 -0.041 0.000 1.512 225 A CB -1.053 17.919 19.000 -0.048 0.000 1.217 225 A HN 0.564 nan 8.150 nan 0.000 0.371 226 M N 0.510 120.094 119.600 -0.028 0.000 2.043 226 M HA 0.282 4.762 4.480 0.000 0.000 0.159 226 M C 0.397 176.703 176.300 0.010 0.000 0.939 226 M CA 0.941 56.240 55.300 -0.002 0.000 1.332 226 M CB -0.204 32.404 32.600 0.013 0.000 0.854 226 M HN 0.467 nan 8.290 nan 0.000 0.653 227 N N -1.645 117.069 118.700 0.024 0.000 2.610 227 N HA 0.290 5.030 4.740 0.000 0.000 0.264 227 N C -2.361 173.169 175.510 0.033 0.000 1.348 227 N CA -1.004 52.060 53.050 0.023 0.000 0.819 227 N CB 1.319 39.814 38.487 0.014 0.000 1.521 227 N HN 0.005 nan 8.380 nan 0.000 0.497 228 P HA -0.285 nan 4.420 nan 0.000 0.222 228 P C 1.307 178.618 177.300 0.019 0.000 1.155 228 P CA 1.659 64.777 63.100 0.029 0.000 0.890 228 P CB 0.100 31.812 31.700 0.020 0.000 0.790 229 V N -2.322 117.600 119.914 0.013 0.000 2.261 229 V HA -0.225 3.895 4.120 0.000 0.000 0.246 229 V C 1.865 177.955 176.094 -0.006 0.000 1.047 229 V CA 2.401 64.703 62.300 0.004 0.000 1.015 229 V CB -1.602 30.224 31.823 0.005 0.000 0.642 229 V HN 0.042 nan 8.190 nan 0.000 0.446 230 D N -0.873 119.529 120.400 0.003 0.000 2.123 230 D HA -0.011 4.629 4.640 0.000 0.000 0.200 230 D C 0.888 177.183 176.300 -0.009 0.000 0.976 230 D CA 1.643 55.640 54.000 -0.004 0.000 0.831 230 D CB 0.007 40.815 40.800 0.013 0.000 0.974 230 D HN 0.647 nan 8.370 nan 0.000 0.469 231 H N -1.154 117.858 119.070 -0.097 0.000 3.046 231 H HA 0.129 4.685 4.556 0.000 0.000 0.361 231 H C -2.137 173.137 175.328 -0.089 0.000 1.235 231 H CA -1.288 54.672 56.048 -0.146 0.000 1.146 231 H CB 2.616 32.269 29.762 -0.181 0.000 1.859 231 H HN -0.334 nan 8.280 nan 0.000 0.548 232 P HA -0.091 nan 4.420 nan 0.000 0.218 232 P C 1.015 178.528 177.300 0.355 0.000 1.149 232 P CA 1.389 64.553 63.100 0.107 0.000 0.817 232 P CB 0.256 31.930 31.700 -0.043 0.000 0.785 233 H N -0.565 118.760 119.070 0.425 0.000 2.423 233 H HA 0.014 4.570 4.556 0.000 0.000 0.297 233 H C 1.674 177.007 175.328 0.008 0.000 1.075 233 H CA -0.020 56.073 56.048 0.076 0.000 1.342 233 H CB -0.440 29.231 29.762 -0.151 0.000 1.395 233 H HN 0.156 nan 8.280 nan 0.000 0.530 234 G N 0.150 109.041 108.800 0.151 0.000 2.492 234 G HA2 0.142 4.102 3.960 0.000 0.000 0.353 234 G HA3 0.142 4.102 3.960 0.000 0.000 0.353 234 G C 0.636 175.563 174.900 0.045 0.000 1.297 234 G CA 0.247 45.386 45.100 0.065 0.000 1.192 234 G HN 0.697 nan 8.290 nan 0.000 0.677 235 G N -2.177 106.639 108.800 0.026 0.000 2.645 235 G HA2 0.463 4.423 3.960 0.000 0.000 0.239 235 G HA3 0.463 4.423 3.960 0.000 0.000 0.239 235 G C 0.912 175.815 174.900 0.006 0.000 1.331 235 G CA 0.721 45.831 45.100 0.016 0.000 0.890 235 G HN 2.918 nan 8.290 nan 0.000 0.572 236 G N -1.108 107.694 108.800 0.002 0.000 3.413 236 G HA2 0.198 4.158 3.960 0.000 0.000 0.556 236 G HA3 0.198 4.158 3.960 0.000 0.000 0.556 236 G C -0.073 174.823 174.900 -0.006 0.000 0.870 236 G CA 0.753 45.851 45.100 -0.004 0.000 0.729 236 G HN 1.176 nan 8.290 nan 0.000 0.428 237 E N 1.187 121.383 120.200 -0.006 0.000 2.271 237 E HA 0.383 4.733 4.350 0.000 0.000 0.255 237 E C 1.217 177.812 176.600 -0.009 0.000 1.177 237 E CA 1.321 57.717 56.400 -0.006 0.000 0.946 237 E CB 0.181 29.878 29.700 -0.005 0.000 1.009 237 E HN 2.069 nan 8.360 nan 0.000 0.451 238 G N 4.084 112.877 108.800 -0.010 0.000 2.540 238 G HA2 -0.277 3.683 3.960 0.000 0.000 0.260 238 G HA3 -0.277 3.683 3.960 0.000 0.000 0.260 238 G C -0.001 174.889 174.900 -0.017 0.000 0.993 238 G CA 0.513 45.605 45.100 -0.013 0.000 1.327 238 G HN 0.692 nan 8.290 nan 0.000 0.485 239 R N -1.124 119.364 120.500 -0.020 0.000 1.134 239 R HA 0.353 4.693 4.340 0.000 0.000 0.422 239 R C 0.026 176.309 176.300 -0.029 0.000 1.353 239 R CA 2.069 58.153 56.100 -0.026 0.000 1.224 239 R CB -0.903 29.381 30.300 -0.026 0.000 3.509 239 R HN 2.581 nan 8.270 nan 0.000 0.499 240 A N 4.847 127.645 122.820 -0.037 0.000 2.569 240 A HA 0.508 4.828 4.320 0.000 0.000 0.292 240 A C -2.648 174.900 177.584 -0.061 0.000 1.032 240 A CA -0.582 51.430 52.037 -0.042 0.000 0.669 240 A CB 1.144 20.124 19.000 -0.033 0.000 1.290 240 A HN 0.605 nan 8.150 nan 0.000 0.422 241 P HA 0.216 nan 4.420 nan 0.000 0.237 241 P C 0.607 177.833 177.300 -0.124 0.000 1.701 241 P CA 0.023 63.070 63.100 -0.088 0.000 0.955 241 P CB -0.244 31.416 31.700 -0.067 0.000 1.937 242 R N 0.807 121.214 120.500 -0.156 0.000 2.306 242 R HA -0.275 4.065 4.340 0.000 0.000 0.154 242 R C 1.504 177.735 176.300 -0.116 0.000 0.920 242 R CA 2.642 58.607 56.100 -0.225 0.000 1.435 242 R CB -2.386 27.604 30.300 -0.517 0.000 0.519 242 R HN 0.525 nan 8.270 nan 0.000 0.580 243 G N -0.962 107.766 108.800 -0.119 0.000 3.732 243 G HA2 0.021 3.981 3.960 0.000 0.000 0.220 243 G HA3 0.021 3.981 3.960 0.000 0.000 0.220 243 G C -0.641 174.227 174.900 -0.052 0.000 0.903 243 G CA 0.203 45.268 45.100 -0.058 0.000 0.896 243 G HN 0.496 nan 8.290 nan 0.000 0.685 244 R N 0.075 120.523 120.500 -0.086 0.000 1.070 244 R HA -0.110 4.230 4.340 0.000 0.000 0.423 244 R C -3.241 173.052 176.300 -0.013 0.000 1.363 244 R CA 1.041 57.110 56.100 -0.052 0.000 1.323 244 R CB -1.164 29.117 30.300 -0.031 0.000 3.683 244 R HN 0.304 nan 8.270 nan 0.000 0.499 245 P HA 0.399 nan 4.420 nan 0.000 0.307 245 P C -2.627 174.687 177.300 0.023 0.000 1.417 245 P CA -1.635 61.466 63.100 0.002 0.000 0.973 245 P CB 1.565 33.277 31.700 0.020 0.000 1.048 246 P HA -0.008 nan 4.420 nan 0.000 0.257 246 P C -0.713 176.677 177.300 0.149 0.000 1.092 246 P CA 1.485 64.622 63.100 0.062 0.000 0.756 246 P CB -0.333 31.388 31.700 0.035 0.000 0.669 247 A N 2.447 125.458 122.820 0.318 0.000 2.608 247 A HA 0.613 4.933 4.320 0.000 0.000 0.292 247 A C 0.222 177.670 177.584 -0.226 0.000 1.066 247 A CA -0.049 52.004 52.037 0.026 0.000 0.676 247 A CB 0.803 19.813 19.000 0.017 0.000 1.277 247 A HN 0.476 nan 8.150 nan 0.000 0.413 248 S N 1.185 116.493 115.700 -0.652 0.000 2.612 248 S HA 0.370 4.840 4.470 0.000 0.000 0.253 248 S C -1.183 172.898 174.600 -0.864 0.000 1.346 248 S CA 0.246 57.945 58.200 -0.835 0.000 0.976 248 S CB 0.177 62.454 63.200 -1.539 0.000 0.949 248 S HN 0.587 nan 8.310 nan 0.000 0.584 249 P HA 0.025 nan 4.420 nan 0.000 0.222 249 P C 1.167 178.046 177.300 -0.701 0.000 1.157 249 P CA 0.817 63.135 63.100 -1.302 0.000 0.816 249 P CB -0.137 30.910 31.700 -1.088 0.000 0.813 250 W N 0.485 121.612 121.300 -0.288 0.000 2.468 250 W HA 0.086 4.746 4.660 0.000 0.000 0.262 250 W C 1.560 178.074 176.519 -0.009 0.000 1.241 250 W CA 1.964 59.283 57.345 -0.044 0.000 1.232 250 W CB -1.198 28.407 29.460 0.242 0.000 1.124 250 W HN 0.249 nan 8.180 nan 0.000 0.597 251 G N -1.750 107.042 108.800 -0.014 0.000 2.211 251 G HA2 -0.195 3.765 3.960 0.000 0.000 0.201 251 G HA3 -0.195 3.765 3.960 0.000 0.000 0.201 251 G C 0.046 175.021 174.900 0.125 0.000 0.997 251 G CA -0.178 44.946 45.100 0.040 0.000 0.652 251 G HN 0.117 nan 8.290 nan 0.000 0.500 252 W N 1.260 122.621 121.300 0.101 0.000 2.332 252 W HA 0.769 5.429 4.660 0.000 0.000 0.351 252 W C 0.235 176.810 176.519 0.093 0.000 1.195 252 W CA -1.196 56.203 57.345 0.090 0.000 1.334 252 W CB -0.030 29.486 29.460 0.094 0.000 1.206 252 W HN 0.103 nan 8.180 nan 0.000 0.637 253 Q N 0.847 120.853 119.800 0.343 0.000 2.332 253 Q HA 0.045 4.385 4.340 0.000 0.000 0.263 253 Q C 0.672 176.844 176.000 0.286 0.000 0.979 253 Q CA 0.341 56.272 55.803 0.213 0.000 0.885 253 Q CB 1.393 30.237 28.738 0.176 0.000 1.218 253 Q HN 0.563 nan 8.270 nan 0.000 0.405 254 T N 1.218 115.852 114.554 0.134 0.000 3.054 254 T HA 0.073 4.423 4.350 0.000 0.000 0.255 254 T C -0.295 174.500 174.700 0.159 0.000 1.035 254 T CA 0.008 62.200 62.100 0.154 0.000 0.941 254 T CB 0.287 69.132 68.868 -0.037 0.000 1.026 254 T HN 0.236 nan 8.240 nan 0.000 0.533 255 K N 1.270 121.749 120.400 0.132 0.000 2.559 255 K HA 0.495 4.815 4.320 0.000 0.000 0.249 255 K C 0.364 177.019 176.600 0.093 0.000 0.958 255 K CA -0.403 55.942 56.287 0.097 0.000 0.901 255 K CB 1.227 33.766 32.500 0.064 0.000 1.124 255 K HN 0.200 nan 8.250 nan 0.000 0.437 256 G N 2.708 111.563 108.800 0.091 0.000 2.289 256 G HA2 -0.235 3.725 3.960 0.000 0.000 0.280 256 G HA3 -0.235 3.725 3.960 0.000 0.000 0.280 256 G C -0.372 174.577 174.900 0.081 0.000 1.089 256 G CA -0.200 44.945 45.100 0.074 0.000 0.939 256 G HN 0.537 nan 8.290 nan 0.000 0.499 257 L N 0.351 121.635 121.223 0.102 0.000 2.492 257 L HA 0.371 4.711 4.340 0.000 0.000 0.258 257 L C 0.780 177.691 176.870 0.068 0.000 1.028 257 L CA -0.887 54.010 54.840 0.094 0.000 0.900 257 L CB 0.466 42.610 42.059 0.142 0.000 1.191 257 L HN 0.213 nan 8.230 nan 0.000 0.459 258 K N 1.194 121.618 120.400 0.041 0.000 2.508 258 K HA -0.006 4.314 4.320 0.000 0.000 0.273 258 K C 0.444 177.040 176.600 -0.006 0.000 0.964 258 K CA 0.511 56.809 56.287 0.019 0.000 0.948 258 K CB 0.814 33.321 32.500 0.012 0.000 0.917 258 K HN 0.514 nan 8.250 nan 0.000 0.512 259 T N 0.376 114.915 114.554 -0.026 0.000 3.232 259 T HA -0.000 4.350 4.350 0.000 0.000 0.259 259 T C -0.265 174.396 174.700 -0.065 0.000 0.987 259 T CA -0.199 61.861 62.100 -0.067 0.000 1.096 259 T CB 0.101 68.909 68.868 -0.100 0.000 1.131 259 T HN 0.701 nan 8.240 nan 0.000 0.445 260 R N 3.076 123.548 120.500 -0.048 0.000 2.598 260 R HA -0.024 4.316 4.340 0.000 0.000 0.266 260 R C -0.140 176.133 176.300 -0.045 0.000 0.977 260 R CA 0.410 56.484 56.100 -0.043 0.000 1.097 260 R CB 0.024 30.307 30.300 -0.028 0.000 0.911 260 R HN 0.137 nan 8.270 nan 0.000 0.419 261 K N 3.135 123.507 120.400 -0.047 0.000 2.349 261 K HA -0.002 4.318 4.320 0.000 0.000 0.288 261 K C 0.712 177.288 176.600 -0.040 0.000 1.058 261 K CA -0.193 56.067 56.287 -0.045 0.000 0.953 261 K CB 0.573 33.045 32.500 -0.047 0.000 0.997 261 K HN 0.698 nan 8.250 nan 0.000 0.477 262 R N 2.852 123.330 120.500 -0.036 0.000 2.154 262 R HA -0.218 4.122 4.340 0.000 0.000 0.236 262 R C 1.528 177.805 176.300 -0.038 0.000 1.121 262 R CA 2.241 58.321 56.100 -0.033 0.000 0.915 262 R CB -0.096 30.187 30.300 -0.027 0.000 0.856 262 R HN 0.627 nan 8.270 nan 0.000 0.431 263 R N 1.074 121.551 120.500 -0.038 0.000 2.377 263 R HA -0.050 4.290 4.340 0.000 0.000 0.207 263 R C 0.345 176.616 176.300 -0.049 0.000 1.075 263 R CA 0.241 56.316 56.100 -0.041 0.000 1.035 263 R CB -0.159 30.120 30.300 -0.035 0.000 0.857 263 R HN 0.133 nan 8.270 nan 0.000 0.475 264 K N 2.112 122.482 120.400 -0.050 0.000 2.484 264 K HA -0.013 4.307 4.320 0.000 0.000 0.280 264 K C -1.416 175.138 176.600 -0.078 0.000 1.013 264 K CA -1.012 55.242 56.287 -0.054 0.000 1.029 264 K CB 0.806 33.278 32.500 -0.047 0.000 0.902 264 K HN -0.118 nan 8.250 nan 0.000 0.481 265 P HA -0.150 nan 4.420 nan 0.000 0.220 265 P C 1.152 178.330 177.300 -0.203 0.000 1.148 265 P CA 0.996 64.018 63.100 -0.131 0.000 0.803 265 P CB 0.202 31.848 31.700 -0.090 0.000 0.782 266 S N -0.258 115.369 115.700 -0.121 0.000 2.440 266 S HA -0.090 4.380 4.470 0.000 0.000 0.240 266 S C 1.238 175.753 174.600 -0.142 0.000 1.014 266 S CA 0.945 59.090 58.200 -0.092 0.000 0.980 266 S CB -0.821 62.370 63.200 -0.015 0.000 0.775 266 S HN 0.291 nan 8.310 nan 0.000 0.499 267 S N 0.644 116.252 115.700 -0.153 0.000 2.592 267 S HA 0.244 4.714 4.470 0.000 0.000 0.247 267 S C 1.092 175.546 174.600 -0.243 0.000 1.322 267 S CA 0.132 58.253 58.200 -0.132 0.000 0.973 267 S CB -0.201 62.936 63.200 -0.104 0.000 0.971 267 S HN 0.655 nan 8.310 nan 0.000 0.545 268 R N -1.295 119.108 120.500 -0.163 0.000 3.154 268 R HA -0.207 4.133 4.340 0.000 0.000 0.235 268 R C 1.224 177.535 176.300 0.018 0.000 0.808 268 R CA 2.021 58.024 56.100 -0.162 0.000 1.801 268 R CB -1.775 28.291 30.300 -0.391 0.000 1.411 268 R HN 0.509 nan 8.270 nan 0.000 0.589 269 F N 1.191 121.112 119.950 -0.049 0.000 2.710 269 F HA 0.228 4.755 4.527 0.000 0.000 0.298 269 F C 1.269 177.017 175.800 -0.088 0.000 1.137 269 F CA -0.248 57.686 58.000 -0.110 0.000 1.444 269 F CB -0.207 38.691 39.000 -0.171 0.000 1.111 269 F HN 0.076 nan 8.300 nan 0.000 0.580 270 I N -1.318 119.314 120.570 0.104 0.000 2.488 270 I HA 0.423 4.593 4.170 0.000 0.000 0.299 270 I C 0.059 176.197 176.117 0.036 0.000 0.984 270 I CA -0.752 60.578 61.300 0.049 0.000 1.250 270 I CB 0.902 38.916 38.000 0.024 0.000 1.389 270 I HN 0.056 nan 8.210 nan 0.000 0.488 271 I N 3.453 124.040 120.570 0.027 0.000 3.554 271 I HA 0.736 4.906 4.170 0.000 0.000 0.321 271 I C -0.057 176.070 176.117 0.017 0.000 1.484 271 I CA 0.053 61.367 61.300 0.024 0.000 0.975 271 I CB 0.340 38.358 38.000 0.029 0.000 1.528 271 I HN 0.846 nan 8.210 nan 0.000 0.609 272 A N 0.327 123.156 122.820 0.015 0.000 2.540 272 A HA 0.575 4.895 4.320 0.000 0.000 0.315 272 A C 0.161 177.752 177.584 0.012 0.000 1.037 272 A CA -0.741 51.304 52.037 0.013 0.000 0.940 272 A CB 0.899 19.907 19.000 0.013 0.000 1.262 272 A HN 0.138 nan 8.150 nan 0.000 0.377 273 R N 0.761 121.268 120.500 0.011 0.000 2.177 273 R HA 0.095 4.435 4.340 0.000 0.000 0.221 273 R C 1.002 177.310 176.300 0.013 0.000 1.110 273 R CA 2.449 58.556 56.100 0.011 0.000 0.875 273 R CB -0.115 30.192 30.300 0.012 0.000 0.810 273 R HN 0.844 nan 8.270 nan 0.000 0.437 274 R N -1.782 118.726 120.500 0.014 0.000 3.174 274 R HA 0.271 4.611 4.340 0.000 0.000 0.261 274 R C -1.280 175.029 176.300 0.014 0.000 1.071 274 R CA -0.968 55.140 56.100 0.015 0.000 0.936 274 R CB 0.408 30.718 30.300 0.017 0.000 1.436 274 R HN 0.053 nan 8.270 nan 0.000 0.424 275 K N 0.573 120.981 120.400 0.014 0.000 2.288 275 K HA 0.671 4.991 4.320 0.000 0.000 0.234 275 K C -0.495 176.112 176.600 0.013 0.000 1.037 275 K CA -0.761 55.534 56.287 0.012 0.000 0.914 275 K CB 1.307 33.814 32.500 0.011 0.000 1.197 275 K HN 0.356 nan 8.250 nan 0.000 0.471 276 K N 0.000 120.406 120.400 0.011 0.000 2.780 276 K HA 0.000 4.320 4.320 0.000 0.000 0.191 276 K CA 0.000 56.293 56.287 0.010 0.000 0.838 276 K CB 0.000 32.507 32.500 0.012 0.000 1.064 276 K HN 0.000 nan 8.250 nan 0.000 0.543