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 1ocz_1_D DATA FIRST_RESID 4 DATA SEQUENCE SVVKSEDYAL PSYVDRRDYP LPDVAHVKNL SASQKALKEK EKASWSSLSI DATA SEQUENCE DEKVELYRLK FKESFAEMNR STNEWKTVVG AAMFFIGFTA LLLIWEKHYV DATA SEQUENCE YGPIPHTFEE EWVAKQTKRM LDMKVAPIQG FSAKWDYDKN EWKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.575 174.600 -0.041 0.000 1.055 4 S CA 0.000 58.116 58.200 -0.140 0.000 1.107 4 S CB 0.000 63.120 63.200 -0.133 0.000 0.593 5 V N 2.363 122.260 119.914 -0.028 0.000 2.470 5 V HA 0.279 4.399 4.120 -0.000 0.000 0.276 5 V C -0.064 176.037 176.094 0.011 0.000 1.040 5 V CA -0.164 62.135 62.300 -0.001 0.000 1.008 5 V CB 0.717 32.537 31.823 -0.005 0.000 0.990 5 V HN 0.598 nan 8.190 nan 0.000 0.477 6 V N 6.114 126.046 119.914 0.030 0.000 2.567 6 V HA 0.432 4.552 4.120 -0.000 0.000 0.289 6 V C 0.142 176.256 176.094 0.033 0.000 1.049 6 V CA -0.782 61.541 62.300 0.039 0.000 0.969 6 V CB 1.402 33.261 31.823 0.060 0.000 0.995 6 V HN 0.835 nan 8.190 nan 0.000 0.471 7 K N 2.022 122.441 120.400 0.032 0.000 2.316 7 K HA 0.453 4.773 4.320 -0.000 0.000 0.251 7 K C 0.857 177.486 176.600 0.048 0.000 0.934 7 K CA -0.585 55.721 56.287 0.031 0.000 0.802 7 K CB 1.958 34.468 32.500 0.018 0.000 1.171 7 K HN 0.567 nan 8.250 nan 0.000 0.426 8 S N 1.583 117.317 115.700 0.056 0.000 2.374 8 S HA -0.187 4.283 4.470 -0.000 0.000 0.227 8 S C 1.084 175.768 174.600 0.139 0.000 1.037 8 S CA 1.716 59.968 58.200 0.087 0.000 1.024 8 S CB -0.215 63.028 63.200 0.071 0.000 0.861 8 S HN 0.612 nan 8.310 nan 0.000 0.456 9 E N 1.413 121.668 120.200 0.092 0.000 2.463 9 E HA -0.058 4.292 4.350 -0.000 0.000 0.201 9 E C 0.499 177.066 176.600 -0.055 0.000 1.045 9 E CA 0.661 57.097 56.400 0.061 0.000 0.872 9 E CB -0.297 29.410 29.700 0.012 0.000 0.797 9 E HN 0.383 nan 8.360 nan 0.000 0.538 10 D N -0.083 120.315 120.400 -0.002 0.000 2.319 10 D HA -0.060 4.580 4.640 -0.000 0.000 0.230 10 D C 0.894 177.185 176.300 -0.014 0.000 1.094 10 D CA 0.060 54.037 54.000 -0.038 0.000 0.856 10 D CB -0.367 40.435 40.800 0.004 0.000 0.915 10 D HN 0.466 nan 8.370 nan 0.000 0.517 11 Y N -0.058 120.248 120.300 0.010 0.000 2.465 11 Y HA -0.003 4.547 4.550 -0.000 0.000 0.289 11 Y C 1.706 177.611 175.900 0.008 0.000 1.150 11 Y CA 0.812 58.916 58.100 0.008 0.000 1.293 11 Y CB -0.440 38.022 38.460 0.004 0.000 0.977 11 Y HN -0.031 nan 8.280 nan 0.000 0.556 12 A N 0.534 123.198 122.820 -0.260 0.000 2.343 12 A HA 0.372 4.692 4.320 -0.000 0.000 0.223 12 A C 0.439 177.982 177.584 -0.067 0.000 1.214 12 A CA -0.393 51.558 52.037 -0.144 0.000 0.900 12 A CB -0.258 18.552 19.000 -0.318 0.000 0.942 12 A HN 0.327 nan 8.150 nan 0.000 0.507 13 L N 0.875 122.063 121.223 -0.058 0.000 2.343 13 L HA 0.387 4.727 4.340 -0.000 0.000 0.275 13 L C -2.308 174.573 176.870 0.019 0.000 1.056 13 L CA -2.175 52.652 54.840 -0.021 0.000 0.804 13 L CB 0.711 42.753 42.059 -0.029 0.000 1.203 13 L HN -0.008 nan 8.230 nan 0.000 0.440 14 P HA 0.033 nan 4.420 nan 0.000 0.266 14 P C -0.749 176.595 177.300 0.074 0.000 1.193 14 P CA 0.024 63.158 63.100 0.057 0.000 0.770 14 P CB 0.674 32.410 31.700 0.059 0.000 0.836 15 S N 1.499 117.258 115.700 0.098 0.000 2.745 15 S HA 0.584 5.054 4.470 -0.000 0.000 0.306 15 S C -1.330 173.386 174.600 0.193 0.000 1.137 15 S CA -0.727 57.550 58.200 0.128 0.000 0.900 15 S CB 0.893 64.153 63.200 0.101 0.000 1.176 15 S HN 0.347 nan 8.310 nan 0.000 0.520 16 Y N 0.123 120.466 120.300 0.072 0.000 2.352 16 Y HA 0.735 5.285 4.550 -0.000 0.000 0.326 16 Y C -0.677 175.270 175.900 0.079 0.000 1.166 16 Y CA -0.896 57.255 58.100 0.086 0.000 1.182 16 Y CB 1.404 39.916 38.460 0.086 0.000 1.216 16 Y HN 0.754 nan 8.280 nan 0.000 0.474 17 V N 6.059 125.563 119.914 -0.683 0.000 2.823 17 V HA 0.245 4.365 4.120 -0.000 0.000 0.296 17 V C -1.804 173.944 176.094 -0.577 0.000 1.250 17 V CA -0.780 61.222 62.300 -0.496 0.000 0.939 17 V CB 1.805 33.523 31.823 -0.175 0.000 1.062 17 V HN 0.840 nan 8.190 nan 0.000 0.433 18 D N 6.404 126.515 120.400 -0.482 0.000 2.316 18 D HA 0.609 5.249 4.640 -0.000 0.000 0.245 18 D C -0.152 176.000 176.300 -0.248 0.000 1.171 18 D CA -0.024 53.775 54.000 -0.335 0.000 0.856 18 D CB 1.117 41.780 40.800 -0.228 0.000 1.090 18 D HN 0.720 nan 8.370 nan 0.000 0.476 19 R N 0.902 121.254 120.500 -0.247 0.000 2.725 19 R HA 0.286 4.626 4.340 -0.000 0.000 0.276 19 R C 0.384 176.563 176.300 -0.203 0.000 1.189 19 R CA -0.749 55.229 56.100 -0.202 0.000 1.083 19 R CB 0.657 30.892 30.300 -0.107 0.000 1.262 19 R HN 0.021 nan 8.270 nan 0.000 0.415 20 R N 1.036 121.358 120.500 -0.297 0.000 2.246 20 R HA -0.259 4.081 4.340 -0.000 0.000 0.266 20 R C 0.601 176.955 176.300 0.089 0.000 1.163 20 R CA 2.364 58.379 56.100 -0.142 0.000 0.992 20 R CB -0.272 30.016 30.300 -0.019 0.000 0.895 20 R HN 0.829 nan 8.270 nan 0.000 0.465 21 D N -1.743 118.696 120.400 0.065 0.000 2.325 21 D HA -0.096 4.544 4.640 -0.000 0.000 0.225 21 D C -0.222 176.203 176.300 0.209 0.000 1.096 21 D CA 0.165 54.234 54.000 0.115 0.000 0.844 21 D CB 0.115 40.956 40.800 0.069 0.000 0.925 21 D HN 0.259 nan 8.370 nan 0.000 0.513 22 Y N 0.982 121.288 120.300 0.010 0.000 2.569 22 Y HA 0.222 4.772 4.550 -0.000 0.000 0.310 22 Y C -2.013 173.909 175.900 0.037 0.000 1.021 22 Y CA -2.064 56.046 58.100 0.016 0.000 1.152 22 Y CB 1.091 39.538 38.460 -0.021 0.000 1.140 22 Y HN -0.220 nan 8.280 nan 0.000 0.621 23 P HA -0.153 nan 4.420 nan 0.000 0.216 23 P C -0.024 177.309 177.300 0.054 0.000 1.150 23 P CA 1.376 64.570 63.100 0.156 0.000 0.843 23 P CB 0.816 32.659 31.700 0.239 0.000 0.787 24 L N 2.055 123.220 121.223 -0.097 0.000 2.313 24 L HA 0.392 4.732 4.340 -0.000 0.000 0.273 24 L C -1.986 174.726 176.870 -0.263 0.000 1.028 24 L CA -2.271 52.558 54.840 -0.017 0.000 0.871 24 L CB 1.098 43.154 42.059 -0.005 0.000 1.242 24 L HN -0.080 nan 8.230 nan 0.000 0.434 25 P HA 0.022 nan 4.420 nan 0.000 0.271 25 P C -0.255 177.105 177.300 0.099 0.000 1.244 25 P CA -0.245 62.881 63.100 0.044 0.000 0.793 25 P CB 1.298 33.104 31.700 0.176 0.000 0.984 26 D N -0.948 119.580 120.400 0.214 0.000 2.312 26 D HA 0.033 4.673 4.640 -0.000 0.000 0.211 26 D C 0.558 176.931 176.300 0.122 0.000 0.964 26 D CA 1.007 55.102 54.000 0.158 0.000 0.877 26 D CB 0.266 41.174 40.800 0.179 0.000 0.924 26 D HN 0.051 nan 8.370 nan 0.000 0.515 27 V N 0.159 120.174 119.914 0.168 0.000 3.007 27 V HA 0.538 4.658 4.120 -0.000 0.000 0.311 27 V C -0.641 175.500 176.094 0.079 0.000 1.120 27 V CA -1.294 61.074 62.300 0.113 0.000 0.980 27 V CB 2.197 34.092 31.823 0.120 0.000 1.033 27 V HN 0.039 nan 8.190 nan 0.000 0.429 28 A N 0.795 123.583 122.820 -0.053 0.000 2.401 28 A HA 0.354 4.674 4.320 -0.000 0.000 0.259 28 A C 0.966 178.386 177.584 -0.273 0.000 1.103 28 A CA 0.177 52.101 52.037 -0.189 0.000 0.789 28 A CB -0.105 18.786 19.000 -0.181 0.000 1.035 28 A HN 1.108 nan 8.150 nan 0.000 0.491 29 H N 2.236 120.925 119.070 -0.634 0.000 2.353 29 H HA -0.091 4.465 4.556 -0.000 0.000 0.298 29 H C 0.195 175.307 175.328 -0.361 0.000 1.103 29 H CA 2.345 57.954 56.048 -0.732 0.000 1.293 29 H CB -0.013 29.300 29.762 -0.748 0.000 1.372 29 H HN 0.247 nan 8.280 nan 0.000 0.501 30 V N 1.822 121.477 119.914 -0.432 0.000 2.357 30 V HA 0.186 4.306 4.120 -0.000 0.000 0.284 30 V C 0.861 176.819 176.094 -0.226 0.000 1.018 30 V CA -0.485 61.586 62.300 -0.382 0.000 0.841 30 V CB 1.599 33.215 31.823 -0.344 0.000 0.991 30 V HN 0.210 nan 8.190 nan 0.000 0.437 31 K N 3.822 124.116 120.400 -0.178 0.000 2.168 31 K HA 0.188 4.508 4.320 -0.000 0.000 0.201 31 K C 0.742 177.283 176.600 -0.098 0.000 1.049 31 K CA 0.888 57.104 56.287 -0.118 0.000 0.974 31 K CB 0.216 32.663 32.500 -0.089 0.000 0.792 31 K HN 0.587 nan 8.250 nan 0.000 0.463 32 N N 1.227 119.868 118.700 -0.100 0.000 2.434 32 N HA 0.201 4.941 4.740 -0.000 0.000 0.272 32 N C -0.915 174.547 175.510 -0.079 0.000 1.040 32 N CA -0.128 52.876 53.050 -0.077 0.000 0.956 32 N CB 1.090 39.537 38.487 -0.067 0.000 1.108 32 N HN 0.070 nan 8.380 nan 0.000 0.481 33 L N 0.937 122.123 121.223 -0.062 0.000 2.325 33 L HA 0.427 4.766 4.340 -0.000 0.000 0.278 33 L C 0.973 177.818 176.870 -0.042 0.000 1.023 33 L CA -0.789 54.017 54.840 -0.055 0.000 0.811 33 L CB 1.555 43.585 42.059 -0.049 0.000 1.249 33 L HN 0.515 nan 8.230 nan 0.000 0.431 34 S N 1.231 116.909 115.700 -0.038 0.000 2.669 34 S HA 0.447 4.917 4.470 -0.000 0.000 0.270 34 S C 1.110 175.697 174.600 -0.022 0.000 1.225 34 S CA -0.077 58.106 58.200 -0.028 0.000 0.991 34 S CB 1.635 64.820 63.200 -0.026 0.000 0.987 34 S HN 0.712 nan 8.310 nan 0.000 0.552 35 A N 1.903 124.713 122.820 -0.017 0.000 1.873 35 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 35 A C 2.450 180.028 177.584 -0.010 0.000 1.193 35 A CA 2.608 54.638 52.037 -0.012 0.000 0.629 35 A CB -1.966 17.028 19.000 -0.009 0.000 0.826 35 A HN 1.431 nan 8.150 nan 0.000 0.447 36 S N -0.400 115.294 115.700 -0.009 0.000 2.419 36 S HA -0.252 4.218 4.470 -0.000 0.000 0.235 36 S C 1.877 176.472 174.600 -0.007 0.000 1.019 36 S CA 1.513 59.709 58.200 -0.006 0.000 0.982 36 S CB -0.488 62.709 63.200 -0.005 0.000 0.789 36 S HN 0.734 nan 8.310 nan 0.000 0.490 37 Q N 1.200 120.991 119.800 -0.015 0.000 2.096 37 Q HA 0.075 4.415 4.340 -0.000 0.000 0.197 37 Q C 2.183 178.173 176.000 -0.017 0.000 0.964 37 Q CA 0.964 56.755 55.803 -0.020 0.000 0.838 37 Q CB -0.206 28.512 28.738 -0.033 0.000 0.906 37 Q HN 0.560 nan 8.270 nan 0.000 0.444 38 K N 0.685 121.075 120.400 -0.017 0.000 2.152 38 K HA -0.146 4.174 4.320 -0.000 0.000 0.206 38 K C 2.029 178.627 176.600 -0.003 0.000 1.048 38 K CA 1.152 57.432 56.287 -0.013 0.000 0.933 38 K CB -0.133 32.359 32.500 -0.013 0.000 0.721 38 K HN 0.147 nan 8.250 nan 0.000 0.447 39 A N 1.433 124.252 122.820 -0.001 0.000 1.872 39 A HA -0.112 4.208 4.320 -0.000 0.000 0.214 39 A C 2.071 179.663 177.584 0.013 0.000 1.187 39 A CA 0.922 52.963 52.037 0.006 0.000 0.614 39 A CB -0.585 18.418 19.000 0.005 0.000 0.826 39 A HN 0.234 nan 8.150 nan 0.000 0.442 40 L N -0.794 120.435 121.223 0.010 0.000 2.079 40 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 40 L C 2.232 179.116 176.870 0.023 0.000 1.081 40 L CA 1.532 56.382 54.840 0.016 0.000 0.752 40 L CB -0.265 41.798 42.059 0.006 0.000 0.896 40 L HN 0.274 nan 8.230 nan 0.000 0.433 41 K N -0.147 120.261 120.400 0.013 0.000 2.097 41 K HA -0.151 4.169 4.320 -0.000 0.000 0.206 41 K C 1.904 178.527 176.600 0.038 0.000 1.049 41 K CA 0.983 57.281 56.287 0.018 0.000 0.933 41 K CB -0.270 32.231 32.500 0.001 0.000 0.717 41 K HN 0.359 nan 8.250 nan 0.000 0.442 42 E N 1.119 121.338 120.200 0.031 0.000 2.046 42 E HA -0.097 4.253 4.350 -0.000 0.000 0.190 42 E C 1.869 178.501 176.600 0.053 0.000 0.982 42 E CA 0.932 57.353 56.400 0.035 0.000 0.800 42 E CB -0.114 29.600 29.700 0.023 0.000 0.756 42 E HN 0.328 nan 8.360 nan 0.000 0.449 43 K N 0.877 121.310 120.400 0.056 0.000 2.218 43 K HA -0.179 4.141 4.320 -0.000 0.000 0.205 43 K C 2.060 178.737 176.600 0.129 0.000 1.046 43 K CA 0.989 57.321 56.287 0.075 0.000 0.933 43 K CB -0.084 32.456 32.500 0.068 0.000 0.728 43 K HN 0.192 nan 8.250 nan 0.000 0.454 44 E N 1.570 121.858 120.200 0.147 0.000 2.268 44 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 44 E C 1.249 178.033 176.600 0.306 0.000 0.995 44 E CA 0.863 57.424 56.400 0.268 0.000 0.836 44 E CB 0.230 30.039 29.700 0.182 0.000 0.763 44 E HN 0.260 nan 8.360 nan 0.000 0.491 45 K N 0.134 120.625 120.400 0.151 0.000 2.366 45 K HA 0.056 4.376 4.320 -0.000 0.000 0.198 45 K C 1.014 177.624 176.600 0.017 0.000 1.044 45 K CA 0.365 56.702 56.287 0.083 0.000 0.973 45 K CB 0.246 32.774 32.500 0.047 0.000 0.767 45 K HN 0.023 nan 8.250 nan 0.000 0.475 46 A N 1.337 124.182 122.820 0.042 0.000 2.275 46 A HA 0.184 4.504 4.320 -0.000 0.000 0.282 46 A C 0.112 177.659 177.584 -0.062 0.000 1.275 46 A CA -0.381 51.653 52.037 -0.004 0.000 0.842 46 A CB 0.370 19.389 19.000 0.031 0.000 1.280 46 A HN 0.109 nan 8.150 nan 0.000 0.508 47 S N -1.178 114.485 115.700 -0.061 0.000 2.531 47 S HA 0.122 4.592 4.470 -0.000 0.000 0.279 47 S C 0.456 175.098 174.600 0.070 0.000 1.305 47 S CA -0.374 57.767 58.200 -0.099 0.000 1.058 47 S CB -0.171 62.997 63.200 -0.053 0.000 0.899 47 S HN 0.500 nan 8.310 nan 0.000 0.493 48 W N 3.069 124.376 121.300 0.012 0.000 2.465 48 W HA 0.027 4.687 4.660 -0.000 0.000 0.268 48 W C 2.384 178.911 176.519 0.013 0.000 1.242 48 W CA 0.110 57.464 57.345 0.016 0.000 1.248 48 W CB -1.716 27.756 29.460 0.020 0.000 1.118 48 W HN 0.636 nan 8.180 nan 0.000 0.587 49 S N -0.038 115.776 115.700 0.189 0.000 2.419 49 S HA -0.122 4.348 4.470 -0.000 0.000 0.233 49 S C 1.707 176.362 174.600 0.090 0.000 1.016 49 S CA 1.404 59.672 58.200 0.113 0.000 0.974 49 S CB -0.258 62.979 63.200 0.062 0.000 0.786 49 S HN 0.107 nan 8.310 nan 0.000 0.492 50 S N 0.868 116.624 115.700 0.093 0.000 2.631 50 S HA 0.285 4.755 4.470 -0.000 0.000 0.217 50 S C 0.350 174.998 174.600 0.080 0.000 0.958 50 S CA 0.020 58.263 58.200 0.072 0.000 0.920 50 S CB -0.099 63.136 63.200 0.057 0.000 0.776 50 S HN 0.308 nan 8.310 nan 0.000 0.517 51 L N 1.542 122.826 121.223 0.102 0.000 2.379 51 L HA 0.405 4.745 4.340 -0.000 0.000 0.269 51 L C 0.669 177.572 176.870 0.054 0.000 1.084 51 L CA -0.528 54.361 54.840 0.083 0.000 0.802 51 L CB 1.254 43.371 42.059 0.097 0.000 1.175 51 L HN 0.104 nan 8.230 nan 0.000 0.448 52 S N 1.311 117.034 115.700 0.038 0.000 2.616 52 S HA 0.312 4.782 4.470 -0.000 0.000 0.277 52 S C 1.216 175.828 174.600 0.019 0.000 1.234 52 S CA -0.591 57.624 58.200 0.027 0.000 1.028 52 S CB 0.854 64.067 63.200 0.022 0.000 0.988 52 S HN 0.577 nan 8.310 nan 0.000 0.522 53 I N 1.437 122.014 120.570 0.013 0.000 2.151 53 I HA -0.217 3.953 4.170 -0.000 0.000 0.243 53 I C 1.849 177.969 176.117 0.005 0.000 1.080 53 I CA 1.720 63.023 61.300 0.004 0.000 1.339 53 I CB -0.320 37.679 38.000 -0.000 0.000 1.039 53 I HN 0.742 nan 8.210 nan 0.000 0.409 54 D N 0.461 120.867 120.400 0.010 0.000 2.149 54 D HA -0.200 4.440 4.640 -0.000 0.000 0.198 54 D C 2.006 178.318 176.300 0.019 0.000 0.990 54 D CA 1.310 55.319 54.000 0.015 0.000 0.839 54 D CB -0.249 40.560 40.800 0.015 0.000 0.948 54 D HN 0.511 nan 8.370 nan 0.000 0.460 55 E N 0.705 120.916 120.200 0.017 0.000 2.150 55 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 55 E C 2.024 178.631 176.600 0.012 0.000 0.985 55 E CA 0.656 57.067 56.400 0.018 0.000 0.814 55 E CB 0.069 29.782 29.700 0.023 0.000 0.752 55 E HN 0.236 nan 8.360 nan 0.000 0.466 56 K N 0.427 120.829 120.400 0.004 0.000 2.097 56 K HA -0.079 4.241 4.320 -0.000 0.000 0.205 56 K C 2.141 178.755 176.600 0.023 0.000 1.050 56 K CA 0.795 57.072 56.287 -0.016 0.000 0.938 56 K CB 0.104 32.586 32.500 -0.030 0.000 0.718 56 K HN -0.038 nan 8.250 nan 0.000 0.442 57 V N 1.338 121.271 119.914 0.032 0.000 2.270 57 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 57 V C 2.232 178.402 176.094 0.125 0.000 1.043 57 V CA 1.774 64.116 62.300 0.070 0.000 1.014 57 V CB -0.342 31.504 31.823 0.038 0.000 0.645 57 V HN 0.378 nan 8.190 nan 0.000 0.447 58 E N -0.293 119.951 120.200 0.073 0.000 2.118 58 E HA -0.262 4.088 4.350 -0.000 0.000 0.195 58 E C 2.165 178.797 176.600 0.052 0.000 0.992 58 E CA 1.238 57.674 56.400 0.060 0.000 0.804 58 E CB -0.059 29.659 29.700 0.030 0.000 0.741 58 E HN 0.342 nan 8.360 nan 0.000 0.458 59 L N 0.217 121.466 121.223 0.043 0.000 2.017 59 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 59 L C 2.160 179.055 176.870 0.043 0.000 1.073 59 L CA 1.777 56.622 54.840 0.009 0.000 0.745 59 L CB -1.242 40.799 42.059 -0.031 0.000 0.894 59 L HN 0.300 nan 8.230 nan 0.000 0.432 60 Y N 0.590 120.891 120.300 0.001 0.000 2.049 60 Y HA -0.267 4.283 4.550 -0.000 0.000 0.277 60 Y C 2.513 178.491 175.900 0.129 0.000 1.143 60 Y CA 1.681 59.841 58.100 0.101 0.000 1.115 60 Y CB -0.199 38.329 38.460 0.113 0.000 0.975 60 Y HN 0.060 nan 8.280 nan 0.000 0.487 61 R N 0.163 120.795 120.500 0.220 0.000 2.371 61 R HA -0.151 4.189 4.340 -0.000 0.000 0.226 61 R C 1.877 178.198 176.300 0.035 0.000 1.132 61 R CA 0.801 56.977 56.100 0.126 0.000 1.027 61 R CB -0.881 29.523 30.300 0.174 0.000 0.848 61 R HN 0.395 nan 8.270 nan 0.000 0.479 62 L N 0.186 121.376 121.223 -0.054 0.000 2.168 62 L HA -0.001 4.339 4.340 -0.000 0.000 0.203 62 L C 2.277 179.016 176.870 -0.218 0.000 1.078 62 L CA 1.521 56.291 54.840 -0.118 0.000 0.780 62 L CB -0.280 41.712 42.059 -0.111 0.000 0.939 62 L HN -0.085 nan 8.230 nan 0.000 0.451 63 K N -0.960 119.228 120.400 -0.354 0.000 2.021 63 K HA 0.009 4.329 4.320 -0.000 0.000 0.205 63 K C 0.005 176.136 176.600 -0.782 0.000 1.047 63 K CA 1.006 56.898 56.287 -0.659 0.000 0.943 63 K CB -0.012 31.886 32.500 -1.002 0.000 0.725 63 K HN 0.023 nan 8.250 nan 0.000 0.439 64 F N 0.007 119.760 119.950 -0.329 0.000 2.541 64 F HA 0.403 4.930 4.527 -0.000 0.000 0.331 64 F C 1.261 176.872 175.800 -0.316 0.000 1.057 64 F CA -0.941 56.895 58.000 -0.272 0.000 0.975 64 F CB 1.424 40.209 39.000 -0.360 0.000 1.246 64 F HN -0.240 nan 8.300 nan 0.000 0.484 65 K N -0.133 120.237 120.400 -0.050 0.000 2.190 65 K HA 0.189 4.509 4.320 -0.000 0.000 0.202 65 K C -0.348 176.240 176.600 -0.019 0.000 1.045 65 K CA 0.732 56.804 56.287 -0.358 0.000 0.976 65 K CB 0.345 32.622 32.500 -0.371 0.000 0.849 65 K HN 0.697 nan 8.250 nan 0.000 0.468 66 E N 0.931 121.186 120.200 0.091 0.000 2.288 66 E HA 0.158 4.508 4.350 -0.000 0.000 0.268 66 E C -1.064 175.638 176.600 0.171 0.000 0.885 66 E CA -0.717 55.744 56.400 0.102 0.000 0.767 66 E CB 2.144 31.862 29.700 0.031 0.000 1.220 66 E HN 0.211 nan 8.360 nan 0.000 0.427 67 S N 0.777 116.614 115.700 0.227 0.000 2.645 67 S HA 0.206 4.676 4.470 -0.000 0.000 0.266 67 S C 0.739 175.463 174.600 0.206 0.000 1.258 67 S CA -0.595 57.781 58.200 0.294 0.000 0.990 67 S CB 0.383 63.694 63.200 0.186 0.000 0.967 67 S HN 0.429 nan 8.310 nan 0.000 0.556 68 F N 0.918 120.866 119.950 -0.002 0.000 2.202 68 F HA -0.054 4.473 4.527 -0.000 0.000 0.301 68 F C 2.722 178.515 175.800 -0.012 0.000 1.082 68 F CA 1.175 59.162 58.000 -0.021 0.000 1.313 68 F CB -1.201 37.775 39.000 -0.040 0.000 1.024 68 F HN 0.769 nan 8.300 nan 0.000 0.495 69 A N -0.390 122.530 122.820 0.166 0.000 1.972 69 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 69 A C 2.111 179.728 177.584 0.055 0.000 1.169 69 A CA 1.759 53.847 52.037 0.085 0.000 0.635 69 A CB -0.550 18.481 19.000 0.052 0.000 0.810 69 A HN 0.469 nan 8.150 nan 0.000 0.446 70 E N -0.327 119.906 120.200 0.055 0.000 2.060 70 E HA -0.097 4.253 4.350 -0.000 0.000 0.189 70 E C 2.162 178.766 176.600 0.008 0.000 0.974 70 E CA 1.156 57.576 56.400 0.034 0.000 0.808 70 E CB -0.376 29.352 29.700 0.047 0.000 0.768 70 E HN 0.868 nan 8.360 nan 0.000 0.453 71 M N 0.516 120.103 119.600 -0.022 0.000 2.279 71 M HA -0.005 4.475 4.480 -0.000 0.000 0.264 71 M C 0.874 177.139 176.300 -0.058 0.000 1.062 71 M CA 1.450 56.707 55.300 -0.071 0.000 1.099 71 M CB -0.184 32.316 32.600 -0.168 0.000 1.394 71 M HN -0.160 nan 8.290 nan 0.000 0.426 72 N N 1.216 119.899 118.700 -0.029 0.000 2.322 72 N HA 0.101 4.841 4.740 -0.000 0.000 0.194 72 N C -0.025 175.492 175.510 0.012 0.000 1.126 72 N CA 0.102 53.149 53.050 -0.005 0.000 0.845 72 N CB -0.142 38.362 38.487 0.028 0.000 0.976 72 N HN 0.409 nan 8.380 nan 0.000 0.475 73 R N 1.770 122.278 120.500 0.013 0.000 2.484 73 R HA 0.047 4.387 4.340 -0.000 0.000 0.293 73 R C -0.196 176.120 176.300 0.025 0.000 1.023 73 R CA 0.063 56.175 56.100 0.021 0.000 1.037 73 R CB 0.265 30.577 30.300 0.021 0.000 0.951 73 R HN 0.113 nan 8.270 nan 0.000 0.418 74 S N 2.771 118.492 115.700 0.035 0.000 2.565 74 S HA 0.255 4.725 4.470 -0.000 0.000 0.274 74 S C 0.214 174.851 174.600 0.061 0.000 1.309 74 S CA -0.538 57.692 58.200 0.050 0.000 1.043 74 S CB 1.582 64.817 63.200 0.058 0.000 0.939 74 S HN 0.709 nan 8.310 nan 0.000 0.504 75 T N -0.069 114.529 114.554 0.075 0.000 2.937 75 T HA 0.472 4.822 4.350 -0.000 0.000 0.283 75 T C 0.293 175.053 174.700 0.101 0.000 1.012 75 T CA -0.959 61.182 62.100 0.068 0.000 0.997 75 T CB 0.642 69.537 68.868 0.046 0.000 1.136 75 T HN 0.482 nan 8.240 nan 0.000 0.551 76 N N -0.006 118.714 118.700 0.033 0.000 2.313 76 N HA 0.091 4.831 4.740 -0.000 0.000 0.207 76 N C 1.324 176.752 175.510 -0.137 0.000 1.141 76 N CA -0.034 52.986 53.050 -0.050 0.000 0.830 76 N CB -0.199 38.230 38.487 -0.096 0.000 1.008 76 N HN 0.825 nan 8.380 nan 0.000 0.481 77 E N 0.320 120.514 120.200 -0.009 0.000 2.058 77 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 77 E C 1.687 178.282 176.600 -0.008 0.000 0.997 77 E CA 1.179 57.574 56.400 -0.008 0.000 0.801 77 E CB -0.167 29.563 29.700 0.051 0.000 0.746 77 E HN 0.530 nan 8.360 nan 0.000 0.450 78 W N 1.578 122.885 121.300 0.011 0.000 2.292 78 W HA -0.290 4.370 4.660 -0.000 0.000 0.304 78 W C 1.314 177.844 176.519 0.020 0.000 1.228 78 W CA 1.250 58.604 57.345 0.015 0.000 1.241 78 W CB -0.701 28.766 29.460 0.013 0.000 1.142 78 W HN 0.004 nan 8.180 nan 0.000 0.520 79 K N 0.480 120.310 120.400 -0.950 0.000 2.026 79 K HA -0.124 4.196 4.320 -0.000 0.000 0.208 79 K C 2.232 178.643 176.600 -0.314 0.000 1.048 79 K CA 2.625 58.374 56.287 -0.897 0.000 0.929 79 K CB -0.720 31.178 32.500 -1.002 0.000 0.713 79 K HN 0.063 nan 8.250 nan 0.000 0.439 80 T N 1.246 115.672 114.554 -0.214 0.000 2.746 80 T HA -0.105 4.245 4.350 -0.000 0.000 0.267 80 T C 2.121 176.819 174.700 -0.004 0.000 1.039 80 T CA 1.179 63.225 62.100 -0.091 0.000 1.142 80 T CB -0.276 68.552 68.868 -0.065 0.000 0.866 80 T HN -0.059 nan 8.240 nan 0.000 0.444 81 V N 1.237 121.171 119.914 0.032 0.000 2.261 81 V HA -0.159 3.961 4.120 -0.000 0.000 0.246 81 V C 2.705 178.873 176.094 0.123 0.000 1.047 81 V CA 1.461 63.815 62.300 0.091 0.000 1.015 81 V CB -0.757 31.138 31.823 0.119 0.000 0.642 81 V HN 0.308 nan 8.190 nan 0.000 0.446 82 V N 0.765 120.770 119.914 0.151 0.000 2.295 82 V HA -0.167 3.953 4.120 -0.000 0.000 0.246 82 V C 2.615 178.790 176.094 0.134 0.000 1.049 82 V CA 2.235 64.640 62.300 0.175 0.000 1.024 82 V CB -1.408 30.584 31.823 0.281 0.000 0.648 82 V HN 0.619 nan 8.190 nan 0.000 0.447 83 G N -0.457 108.390 108.800 0.078 0.000 2.421 83 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.216 83 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.216 83 G C 1.759 176.731 174.900 0.120 0.000 1.171 83 G CA 0.977 46.117 45.100 0.067 0.000 0.775 83 G HN 0.605 nan 8.290 nan 0.000 0.543 84 A N 0.989 123.884 122.820 0.124 0.000 1.972 84 A HA 0.306 4.626 4.320 -0.000 0.000 0.219 84 A C 2.754 180.580 177.584 0.404 0.000 1.169 84 A CA 2.123 54.294 52.037 0.224 0.000 0.635 84 A CB -0.597 18.529 19.000 0.209 0.000 0.810 84 A HN 0.714 nan 8.150 nan 0.000 0.446 85 A N -0.292 122.702 122.820 0.290 0.000 1.873 85 A HA -0.082 4.238 4.320 -0.000 0.000 0.215 85 A C 2.240 179.977 177.584 0.256 0.000 1.186 85 A CA 1.675 53.879 52.037 0.277 0.000 0.616 85 A CB -0.541 18.563 19.000 0.173 0.000 0.823 85 A HN 0.507 nan 8.150 nan 0.000 0.442 86 M N -1.790 117.927 119.600 0.196 0.000 2.159 86 M HA -0.095 4.385 4.480 -0.000 0.000 0.263 86 M C 2.158 178.538 176.300 0.134 0.000 1.063 86 M CA 1.700 57.087 55.300 0.146 0.000 1.110 86 M CB -0.533 32.142 32.600 0.124 0.000 1.374 86 M HN 0.556 nan 8.290 nan 0.000 0.411 87 F N 0.872 120.837 119.950 0.024 0.000 2.102 87 F HA -0.202 4.325 4.527 -0.000 0.000 0.298 87 F C 1.757 177.508 175.800 -0.082 0.000 1.105 87 F CA 1.598 59.547 58.000 -0.085 0.000 1.239 87 F CB -0.403 38.463 39.000 -0.224 0.000 0.991 87 F HN -0.090 nan 8.300 nan 0.000 0.474 88 F N 0.415 120.344 119.950 -0.036 0.000 2.234 88 F HA -0.088 4.439 4.527 -0.000 0.000 0.299 88 F C 2.319 178.110 175.800 -0.015 0.000 1.087 88 F CA 1.222 59.186 58.000 -0.060 0.000 1.340 88 F CB -0.699 38.347 39.000 0.077 0.000 1.031 88 F HN -0.046 nan 8.300 nan 0.000 0.500 89 I N -0.516 120.151 120.570 0.161 0.000 2.394 89 I HA -0.205 3.965 4.170 -0.000 0.000 0.251 89 I C 2.632 178.751 176.117 0.003 0.000 1.136 89 I CA 1.278 62.630 61.300 0.086 0.000 1.425 89 I CB -0.916 37.131 38.000 0.077 0.000 1.079 89 I HN 0.192 nan 8.210 nan 0.000 0.425 90 G N 0.778 109.538 108.800 -0.066 0.000 2.394 90 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.214 90 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.214 90 G C 1.564 176.372 174.900 -0.155 0.000 1.176 90 G CA 0.398 45.426 45.100 -0.120 0.000 0.786 90 G HN 0.393 nan 8.290 nan 0.000 0.533 91 F N 2.431 122.121 119.950 -0.433 0.000 2.202 91 F HA -0.109 4.418 4.527 -0.000 0.000 0.301 91 F C 2.600 178.305 175.800 -0.157 0.000 1.082 91 F CA 2.044 59.834 58.000 -0.351 0.000 1.313 91 F CB -0.554 38.164 39.000 -0.469 0.000 1.024 91 F HN 0.097 nan 8.300 nan 0.000 0.495 92 T N 0.754 115.176 114.554 -0.220 0.000 2.759 92 T HA -0.201 4.149 4.350 -0.000 0.000 0.269 92 T C 2.233 176.777 174.700 -0.261 0.000 1.042 92 T CA 1.431 63.371 62.100 -0.267 0.000 1.140 92 T CB -0.809 68.022 68.868 -0.062 0.000 0.864 92 T HN 0.425 nan 8.240 nan 0.000 0.455 93 A N 1.054 123.767 122.820 -0.178 0.000 2.019 93 A HA 0.021 4.341 4.320 -0.000 0.000 0.219 93 A C 2.257 179.754 177.584 -0.145 0.000 1.164 93 A CA 1.047 53.011 52.037 -0.122 0.000 0.644 93 A CB -0.759 18.197 19.000 -0.074 0.000 0.805 93 A HN 0.499 nan 8.150 nan 0.000 0.449 94 L N -0.570 120.511 121.223 -0.237 0.000 2.046 94 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 94 L C 2.531 179.292 176.870 -0.181 0.000 1.077 94 L CA 1.132 55.851 54.840 -0.201 0.000 0.747 94 L CB -0.638 41.265 42.059 -0.259 0.000 0.896 94 L HN 0.388 nan 8.230 nan 0.000 0.432 95 L N -0.475 120.545 121.223 -0.338 0.000 2.012 95 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 95 L C 2.571 179.429 176.870 -0.019 0.000 1.073 95 L CA 1.347 56.054 54.840 -0.222 0.000 0.748 95 L CB -0.686 41.184 42.059 -0.314 0.000 0.891 95 L HN 0.305 nan 8.230 nan 0.000 0.431 96 L N -0.393 120.798 121.223 -0.053 0.000 2.083 96 L HA -0.231 4.109 4.340 -0.000 0.000 0.209 96 L C 2.552 179.443 176.870 0.035 0.000 1.083 96 L CA 1.331 56.168 54.840 -0.005 0.000 0.752 96 L CB -0.396 41.651 42.059 -0.020 0.000 0.899 96 L HN 0.259 nan 8.230 nan 0.000 0.433 97 I N -1.277 119.316 120.570 0.039 0.000 2.202 97 I HA -0.317 3.853 4.170 -0.000 0.000 0.242 97 I C 2.453 178.639 176.117 0.116 0.000 1.091 97 I CA 1.583 62.914 61.300 0.052 0.000 1.368 97 I CB -0.326 37.693 38.000 0.031 0.000 1.058 97 I HN 0.384 nan 8.210 nan 0.000 0.410 98 W N 2.275 123.557 121.300 -0.029 0.000 2.321 98 W HA -0.325 4.335 4.660 -0.000 0.000 0.306 98 W C 2.605 179.180 176.519 0.093 0.000 1.217 98 W CA 2.356 59.743 57.345 0.070 0.000 1.257 98 W CB -0.113 29.380 29.460 0.055 0.000 1.145 98 W HN 0.228 nan 8.180 nan 0.000 0.509 99 E N 0.645 121.037 120.200 0.320 0.000 2.077 99 E HA -0.313 4.037 4.350 -0.000 0.000 0.193 99 E C 2.096 178.556 176.600 -0.233 0.000 0.989 99 E CA 1.759 58.158 56.400 -0.001 0.000 0.800 99 E CB -0.418 29.236 29.700 -0.077 0.000 0.746 99 E HN 0.131 nan 8.360 nan 0.000 0.452 100 K N 0.511 120.853 120.400 -0.097 0.000 2.032 100 K HA -0.237 4.083 4.320 -0.000 0.000 0.209 100 K C 2.348 178.900 176.600 -0.080 0.000 1.048 100 K CA 2.058 58.339 56.287 -0.011 0.000 0.927 100 K CB -0.531 31.990 32.500 0.035 0.000 0.712 100 K HN 0.338 nan 8.250 nan 0.000 0.441 101 H N -1.398 117.497 119.070 -0.291 0.000 2.363 101 H HA -0.080 4.476 4.556 -0.000 0.000 0.301 101 H C 1.161 176.065 175.328 -0.707 0.000 1.074 101 H CA 1.935 57.677 56.048 -0.510 0.000 1.354 101 H CB 0.229 29.594 29.762 -0.661 0.000 1.397 101 H HN 0.301 nan 8.280 nan 0.000 0.516 102 Y N -1.218 118.863 120.300 -0.364 0.000 2.500 102 Y HA 0.055 4.605 4.550 -0.000 0.000 0.284 102 Y C 2.684 178.328 175.900 -0.427 0.000 1.118 102 Y CA 0.468 58.260 58.100 -0.513 0.000 1.241 102 Y CB 0.167 37.978 38.460 -1.082 0.000 1.171 102 Y HN -0.065 nan 8.280 nan 0.000 0.540 103 V N -1.565 118.173 119.914 -0.293 0.000 2.599 103 V HA -0.103 4.017 4.120 -0.000 0.000 0.245 103 V C -0.120 175.960 176.094 -0.023 0.000 1.046 103 V CA 0.665 62.863 62.300 -0.170 0.000 1.065 103 V CB -0.371 31.340 31.823 -0.187 0.000 0.703 103 V HN 0.088 nan 8.190 nan 0.000 0.464 104 Y N 1.438 121.688 120.300 -0.084 0.000 2.359 104 Y HA 0.586 5.136 4.550 -0.000 0.000 0.334 104 Y C 0.968 176.808 175.900 -0.099 0.000 1.058 104 Y CA -0.808 57.245 58.100 -0.077 0.000 1.244 104 Y CB 0.253 38.668 38.460 -0.074 0.000 1.187 104 Y HN 0.141 nan 8.280 nan 0.000 0.510 105 G N 4.672 113.528 108.800 0.092 0.000 2.553 105 G HA2 0.370 4.330 3.960 -0.000 0.000 0.278 105 G HA3 0.370 4.330 3.960 -0.000 0.000 0.278 105 G C -2.340 172.533 174.900 -0.044 0.000 1.349 105 G CA -1.159 43.938 45.100 -0.003 0.000 1.037 105 G HN 0.456 nan 8.290 nan 0.000 0.508 106 P HA 0.208 nan 4.420 nan 0.000 0.275 106 P C 0.214 177.466 177.300 -0.080 0.000 1.227 106 P CA -0.327 62.732 63.100 -0.067 0.000 0.781 106 P CB 1.285 32.958 31.700 -0.045 0.000 0.906 107 I N 1.377 121.880 120.570 -0.110 0.000 2.823 107 I HA 0.298 4.468 4.170 -0.000 0.000 0.290 107 I C -2.169 173.950 176.117 0.003 0.000 1.091 107 I CA -2.512 58.719 61.300 -0.115 0.000 1.365 107 I CB -0.914 36.910 38.000 -0.293 0.000 1.427 107 I HN 0.244 nan 8.210 nan 0.000 0.583 108 P HA -0.057 nan 4.420 nan 0.000 0.266 108 P C 0.239 177.494 177.300 -0.075 0.000 1.186 108 P CA 0.443 63.523 63.100 -0.032 0.000 0.767 108 P CB -0.027 31.600 31.700 -0.121 0.000 0.820 109 H N -0.305 118.690 119.070 -0.124 0.000 2.543 109 H HA -0.087 4.469 4.556 -0.000 0.000 0.286 109 H C 0.953 176.075 175.328 -0.342 0.000 1.037 109 H CA 1.563 57.516 56.048 -0.158 0.000 1.250 109 H CB -1.408 28.259 29.762 -0.158 0.000 1.373 109 H HN 0.343 nan 8.280 nan 0.000 0.580 110 T N -2.476 111.363 114.554 -1.191 0.000 3.227 110 T HA -0.023 4.327 4.350 -0.000 0.000 0.257 110 T C 0.737 174.953 174.700 -0.808 0.000 1.162 110 T CA 0.326 61.560 62.100 -1.442 0.000 1.051 110 T CB -0.467 67.484 68.868 -1.527 0.000 0.953 110 T HN 0.315 nan 8.240 nan 0.000 0.535 111 F N 1.222 121.007 119.950 -0.275 0.000 2.704 111 F HA 0.362 4.889 4.527 -0.000 0.000 0.304 111 F C 1.035 176.837 175.800 0.004 0.000 1.094 111 F CA -1.044 56.896 58.000 -0.100 0.000 1.275 111 F CB 0.021 38.957 39.000 -0.106 0.000 1.073 111 F HN 0.148 nan 8.300 nan 0.000 0.586 112 E N 1.032 121.338 120.200 0.178 0.000 2.437 112 E HA -0.067 4.283 4.350 -0.000 0.000 0.263 112 E C 1.076 177.798 176.600 0.203 0.000 1.030 112 E CA 0.089 56.600 56.400 0.186 0.000 0.934 112 E CB 0.505 30.324 29.700 0.199 0.000 0.943 112 E HN 0.354 nan 8.360 nan 0.000 0.444 113 E N 2.151 122.446 120.200 0.158 0.000 2.086 113 E HA -0.341 4.009 4.350 -0.000 0.000 0.205 113 E C 1.832 178.522 176.600 0.150 0.000 1.027 113 E CA 1.737 58.222 56.400 0.142 0.000 0.830 113 E CB -0.004 29.759 29.700 0.106 0.000 0.751 113 E HN 0.582 nan 8.360 nan 0.000 0.456 114 E N 0.178 120.465 120.200 0.144 0.000 2.077 114 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 114 E C 1.856 178.528 176.600 0.120 0.000 0.989 114 E CA 0.978 57.445 56.400 0.112 0.000 0.800 114 E CB -0.160 29.594 29.700 0.091 0.000 0.746 114 E HN 0.393 nan 8.360 nan 0.000 0.452 115 W N 1.459 122.782 121.300 0.039 0.000 2.338 115 W HA -0.205 4.455 4.660 -0.000 0.000 0.304 115 W C 2.090 178.611 176.519 0.002 0.000 1.212 115 W CA 2.131 59.488 57.345 0.021 0.000 1.264 115 W CB -0.483 28.988 29.460 0.018 0.000 1.142 115 W HN 0.167 nan 8.180 nan 0.000 0.512 116 V N 0.418 120.509 119.914 0.295 0.000 2.515 116 V HA -0.070 4.050 4.120 -0.000 0.000 0.250 116 V C 2.193 178.366 176.094 0.133 0.000 1.058 116 V CA 2.253 64.679 62.300 0.209 0.000 1.064 116 V CB -1.180 30.753 31.823 0.184 0.000 0.675 116 V HN 0.051 nan 8.190 nan 0.000 0.461 117 A N 0.510 123.390 122.820 0.100 0.000 1.872 117 A HA -0.048 4.272 4.320 -0.000 0.000 0.214 117 A C 2.280 179.861 177.584 -0.005 0.000 1.187 117 A CA 1.648 53.724 52.037 0.066 0.000 0.614 117 A CB -0.545 18.491 19.000 0.060 0.000 0.826 117 A HN 0.498 nan 8.150 nan 0.000 0.442 118 K N -0.287 120.075 120.400 -0.064 0.000 2.009 118 K HA -0.216 4.104 4.320 -0.000 0.000 0.210 118 K C 2.214 178.722 176.600 -0.154 0.000 1.049 118 K CA 1.813 58.006 56.287 -0.157 0.000 0.929 118 K CB -0.633 31.688 32.500 -0.299 0.000 0.714 118 K HN 0.706 nan 8.250 nan 0.000 0.440 119 Q N 0.440 120.151 119.800 -0.149 0.000 2.135 119 Q HA -0.132 4.208 4.340 -0.000 0.000 0.204 119 Q C 1.678 177.691 176.000 0.020 0.000 0.981 119 Q CA 1.851 57.619 55.803 -0.058 0.000 0.856 119 Q CB 0.029 28.815 28.738 0.080 0.000 0.902 119 Q HN 0.283 nan 8.270 nan 0.000 0.425 120 T N 0.341 114.932 114.554 0.062 0.000 2.821 120 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 120 T C 1.597 176.280 174.700 -0.027 0.000 1.046 120 T CA 1.438 63.616 62.100 0.131 0.000 1.139 120 T CB -0.106 68.889 68.868 0.211 0.000 0.871 120 T HN 0.161 nan 8.240 nan 0.000 0.454 121 K N 1.696 122.032 120.400 -0.107 0.000 2.026 121 K HA -0.016 4.304 4.320 -0.000 0.000 0.208 121 K C 2.329 178.851 176.600 -0.130 0.000 1.048 121 K CA 1.391 57.566 56.287 -0.187 0.000 0.929 121 K CB -0.262 32.154 32.500 -0.141 0.000 0.713 121 K HN 0.182 nan 8.250 nan 0.000 0.439 122 R N -0.137 120.312 120.500 -0.085 0.000 2.083 122 R HA -0.100 4.240 4.340 -0.000 0.000 0.237 122 R C 2.260 178.549 176.300 -0.019 0.000 1.137 122 R CA 2.148 58.212 56.100 -0.060 0.000 0.951 122 R CB -0.242 30.017 30.300 -0.068 0.000 0.851 122 R HN 0.258 nan 8.270 nan 0.000 0.434 123 M N 0.266 119.881 119.600 0.025 0.000 2.108 123 M HA -0.199 4.281 4.480 -0.000 0.000 0.261 123 M C 2.290 178.662 176.300 0.119 0.000 1.066 123 M CA 1.555 56.907 55.300 0.087 0.000 1.107 123 M CB -0.255 32.440 32.600 0.158 0.000 1.356 123 M HN 0.253 nan 8.290 nan 0.000 0.406 124 L N -0.157 121.085 121.223 0.032 0.000 2.201 124 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 124 L C 1.832 178.726 176.870 0.039 0.000 1.105 124 L CA 0.874 55.662 54.840 -0.088 0.000 0.775 124 L CB -0.488 41.233 42.059 -0.563 0.000 0.913 124 L HN 0.256 nan 8.230 nan 0.000 0.440 125 D N 0.078 120.467 120.400 -0.019 0.000 2.097 125 D HA -0.164 4.476 4.640 -0.000 0.000 0.197 125 D C 2.173 178.461 176.300 -0.021 0.000 0.984 125 D CA 1.391 55.373 54.000 -0.030 0.000 0.826 125 D CB -0.055 40.715 40.800 -0.050 0.000 0.973 125 D HN 0.365 nan 8.370 nan 0.000 0.460 126 M N -1.113 118.491 119.600 0.006 0.000 2.618 126 M HA 0.183 4.663 4.480 -0.000 0.000 0.240 126 M C -0.179 176.148 176.300 0.045 0.000 1.123 126 M CA 0.409 55.716 55.300 0.012 0.000 1.060 126 M CB 0.074 32.680 32.600 0.011 0.000 1.535 126 M HN -0.313 nan 8.290 nan 0.000 0.507 127 K N 0.751 121.210 120.400 0.098 0.000 3.161 127 K HA -0.068 4.252 4.320 -0.000 0.000 0.270 127 K C -0.875 175.827 176.600 0.170 0.000 1.115 127 K CA 0.277 56.669 56.287 0.175 0.000 0.789 127 K CB -2.453 30.119 32.500 0.121 0.000 1.256 127 K HN 0.354 nan 8.250 nan 0.000 0.492 128 V N 0.702 120.724 119.914 0.180 0.000 2.539 128 V HA 0.162 4.282 4.120 -0.000 0.000 0.300 128 V C 1.293 177.517 176.094 0.216 0.000 1.019 128 V CA 0.866 63.257 62.300 0.152 0.000 1.160 128 V CB 0.251 32.134 31.823 0.100 0.000 0.901 128 V HN 0.804 nan 8.190 nan 0.000 0.481 129 A N 6.266 129.172 122.820 0.143 0.000 2.303 129 A HA -0.113 4.207 4.320 -0.000 0.000 0.286 129 A C -0.579 177.114 177.584 0.182 0.000 1.429 129 A CA 0.550 52.677 52.037 0.151 0.000 0.738 129 A CB -1.063 18.035 19.000 0.164 0.000 1.149 129 A HN 0.773 nan 8.150 nan 0.000 0.364 130 P HA -0.149 nan 4.420 nan 0.000 0.214 130 P C 1.639 179.021 177.300 0.136 0.000 1.162 130 P CA 1.631 64.829 63.100 0.164 0.000 0.874 130 P CB -0.057 31.725 31.700 0.137 0.000 0.784 131 I N -1.316 119.317 120.570 0.105 0.000 2.454 131 I HA -0.183 3.987 4.170 -0.000 0.000 0.254 131 I C 2.452 178.618 176.117 0.082 0.000 1.156 131 I CA 1.525 62.875 61.300 0.085 0.000 1.433 131 I CB -0.447 37.593 38.000 0.066 0.000 1.082 131 I HN 0.079 nan 8.210 nan 0.000 0.432 132 Q N -1.302 118.554 119.800 0.092 0.000 2.439 132 Q HA 0.109 4.449 4.340 -0.000 0.000 0.193 132 Q C 1.920 177.983 176.000 0.106 0.000 0.724 132 Q CA 0.505 56.358 55.803 0.084 0.000 0.919 132 Q CB 0.064 28.841 28.738 0.065 0.000 1.289 132 Q HN 0.390 nan 8.270 nan 0.000 0.440 133 G N 0.980 109.854 108.800 0.123 0.000 2.666 133 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.215 133 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.215 133 G C 0.782 175.844 174.900 0.269 0.000 1.294 133 G CA 1.304 46.501 45.100 0.162 0.000 0.811 133 G HN 0.194 nan 8.290 nan 0.000 0.594 134 F N 0.387 120.389 119.950 0.087 0.000 2.484 134 F HA 0.270 4.797 4.527 -0.000 0.000 0.268 134 F C 2.953 178.870 175.800 0.194 0.000 0.965 134 F CA 0.942 59.018 58.000 0.127 0.000 1.119 134 F CB -0.340 38.725 39.000 0.108 0.000 1.153 134 F HN 0.137 nan 8.300 nan 0.000 0.689 135 S N 0.700 116.575 115.700 0.291 0.000 2.440 135 S HA -0.160 4.310 4.470 -0.000 0.000 0.240 135 S C 1.921 176.596 174.600 0.124 0.000 1.014 135 S CA 0.925 59.203 58.200 0.129 0.000 0.980 135 S CB -0.777 62.569 63.200 0.243 0.000 0.775 135 S HN 0.450 nan 8.310 nan 0.000 0.499 136 A N 0.839 123.754 122.820 0.159 0.000 2.239 136 A HA 0.056 4.376 4.320 -0.000 0.000 0.209 136 A C 1.438 179.091 177.584 0.115 0.000 1.171 136 A CA 0.659 52.774 52.037 0.130 0.000 0.768 136 A CB -0.098 18.974 19.000 0.120 0.000 0.790 136 A HN 0.417 nan 8.150 nan 0.000 0.478 137 K N -0.833 119.658 120.400 0.152 0.000 2.699 137 K HA 0.151 4.471 4.320 -0.000 0.000 0.210 137 K C -0.708 176.116 176.600 0.373 0.000 1.076 137 K CA -0.330 56.073 56.287 0.193 0.000 1.109 137 K CB 0.427 33.010 32.500 0.137 0.000 0.862 137 K HN 0.636 nan 8.250 nan 0.000 0.470 138 W N 1.005 122.242 121.300 -0.105 0.000 2.936 138 W HA 0.270 4.930 4.660 -0.000 0.000 0.338 138 W C -1.568 174.726 176.519 -0.375 0.000 1.121 138 W CA -0.505 56.629 57.345 -0.353 0.000 1.209 138 W CB 1.650 30.650 29.460 -0.767 0.000 1.420 138 W HN -0.097 nan 8.180 nan 0.000 0.516 139 D N 4.050 123.745 120.400 -1.175 0.000 2.518 139 D HA 0.080 4.720 4.640 -0.000 0.000 0.230 139 D C 0.716 176.516 176.300 -0.832 0.000 1.138 139 D CA -0.256 53.277 54.000 -0.778 0.000 0.964 139 D CB 0.102 40.543 40.800 -0.599 0.000 1.011 139 D HN 0.279 nan 8.370 nan 0.000 0.517 140 Y N 0.802 120.978 120.300 -0.206 0.000 2.365 140 Y HA -0.183 4.367 4.550 -0.000 0.000 0.287 140 Y C 1.817 177.705 175.900 -0.020 0.000 1.162 140 Y CA 0.868 59.038 58.100 0.118 0.000 1.260 140 Y CB 0.074 38.656 38.460 0.203 0.000 0.976 140 Y HN 0.338 nan 8.280 nan 0.000 0.548 141 D N -0.095 120.324 120.400 0.030 0.000 2.121 141 D HA -0.072 4.568 4.640 -0.000 0.000 0.209 141 D C 1.485 177.737 176.300 -0.081 0.000 0.981 141 D CA 1.124 55.117 54.000 -0.011 0.000 0.875 141 D CB -0.350 40.435 40.800 -0.025 0.000 1.016 141 D HN 0.217 nan 8.370 nan 0.000 0.452 142 K N 1.116 121.419 120.400 -0.162 0.000 2.569 142 K HA 0.054 4.374 4.320 -0.000 0.000 0.193 142 K C -0.172 176.267 176.600 -0.269 0.000 1.026 142 K CA -0.107 56.071 56.287 -0.181 0.000 1.093 142 K CB -0.206 32.185 32.500 -0.182 0.000 0.849 142 K HN 0.097 nan 8.250 nan 0.000 0.509 143 N N 3.258 121.765 118.700 -0.322 0.000 2.696 143 N HA -0.206 4.534 4.740 -0.000 0.000 0.271 143 N C -0.981 174.122 175.510 -0.678 0.000 0.997 143 N CA 1.443 54.264 53.050 -0.382 0.000 0.801 143 N CB -0.814 37.677 38.487 0.008 0.000 0.913 143 N HN 0.624 nan 8.380 nan 0.000 0.557 144 E N -1.340 118.093 120.200 -1.279 0.000 2.412 144 E HA 0.283 4.633 4.350 -0.000 0.000 0.279 144 E C -1.138 174.698 176.600 -1.273 0.000 0.984 144 E CA -0.966 54.813 56.400 -1.034 0.000 0.788 144 E CB 0.528 29.959 29.700 -0.448 0.000 1.277 144 E HN 0.117 nan 8.360 nan 0.000 0.455 145 W N 2.349 123.324 121.300 -0.543 0.000 2.489 145 W HA 0.135 4.795 4.660 -0.000 0.000 0.327 145 W C 0.916 177.285 176.519 -0.251 0.000 1.436 145 W CA -0.040 57.168 57.345 -0.230 0.000 1.315 145 W CB 0.629 30.084 29.460 -0.008 0.000 1.373 145 W HN 0.358 nan 8.180 nan 0.000 0.557 146 K N 3.966 124.380 120.400 0.024 0.000 2.524 146 K HA -0.024 4.296 4.320 -0.000 0.000 0.279 146 K C 0.021 176.638 176.600 0.028 0.000 0.993 146 K CA 0.606 56.876 56.287 -0.030 0.000 1.030 146 K CB 0.447 32.941 32.500 -0.009 0.000 0.891 146 K HN 0.369 nan 8.250 nan 0.000 0.488 147 K N 0.000 120.395 120.400 -0.008 0.000 2.780 147 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 147 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 147 K CB 0.000 32.504 32.500 0.006 0.000 1.064 147 K HN 0.000 nan 8.250 nan 0.000 0.543