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 2hkv_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXTDWQQALD RHVGVGVRTT RDLIRLIQPE DWDKRPISGK RSVYEVAVHL DATA SEQUENCE AVLLEADLRI ATGATADEXA QFYAVPVLPE QLVDRLDQSW QYYQDRLXAD DATA SEQUENCE FSTETTYWGV TDSTTGWLLE AAVHLYHHRS QLLDYLNLLG YDIKLDLF 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 4.039 3.960 0.132 0.000 0.244 0 G C 0.000 174.912 174.900 0.021 0.000 0.946 0 G CA 0.000 45.110 45.100 0.016 0.000 0.502 3 D N -0.345 120.140 120.400 0.141 0.000 2.144 3 D HA -0.017 4.702 4.640 0.132 0.000 0.199 3 D C 1.438 177.870 176.300 0.221 0.000 0.984 3 D CA 1.572 55.663 54.000 0.153 0.000 0.834 3 D CB -0.056 40.826 40.800 0.136 0.000 0.955 3 D HN 0.551 nan 8.370 nan 0.000 0.465 4 W N 1.209 122.544 121.300 0.058 0.000 2.355 4 W HA -0.208 4.529 4.660 0.129 0.000 0.309 4 W C 1.750 178.329 176.519 0.100 0.000 1.206 4 W CA 1.036 58.425 57.345 0.073 0.000 1.284 4 W CB -0.069 29.423 29.460 0.053 0.000 1.145 4 W HN 0.061 nan 8.180 nan 0.000 0.502 5 Q N 0.127 119.969 119.800 0.070 0.000 2.084 5 Q HA -0.314 4.105 4.340 0.132 0.000 0.202 5 Q C 2.343 178.338 176.000 -0.009 0.000 0.978 5 Q CA 2.068 57.855 55.803 -0.026 0.000 0.844 5 Q CB -0.621 28.146 28.738 0.048 0.000 0.898 5 Q HN 0.439 nan 8.270 nan 0.000 0.426 6 Q N 0.269 120.093 119.800 0.041 0.000 2.096 6 Q HA -0.215 4.204 4.340 0.132 0.000 0.204 6 Q C 1.984 178.016 176.000 0.054 0.000 0.982 6 Q CA 1.483 57.318 55.803 0.054 0.000 0.850 6 Q CB -0.153 28.626 28.738 0.068 0.000 0.901 6 Q HN 0.392 nan 8.270 nan 0.000 0.422 7 A N 0.704 123.551 122.820 0.045 0.000 1.877 7 A HA -0.144 4.255 4.320 0.132 0.000 0.216 7 A C 2.067 179.691 177.584 0.066 0.000 1.186 7 A CA 1.210 53.304 52.037 0.095 0.000 0.620 7 A CB -0.709 18.330 19.000 0.065 0.000 0.822 7 A HN 0.451 nan 8.150 nan 0.000 0.443 8 L N -0.697 120.447 121.223 -0.132 0.000 2.017 8 L HA -0.208 4.211 4.340 0.132 0.000 0.208 8 L C 2.440 179.417 176.870 0.178 0.000 1.073 8 L CA 1.841 56.653 54.840 -0.047 0.000 0.745 8 L CB -0.571 41.388 42.059 -0.168 0.000 0.894 8 L HN 0.471 nan 8.230 nan 0.000 0.432 9 D N -0.143 120.366 120.400 0.182 0.000 2.123 9 D HA -0.249 4.470 4.640 0.132 0.000 0.196 9 D C 2.282 178.721 176.300 0.231 0.000 0.992 9 D CA 1.312 55.494 54.000 0.303 0.000 0.833 9 D CB 0.090 41.004 40.800 0.190 0.000 0.954 9 D HN 0.072 nan 8.370 nan 0.000 0.455 10 R N -0.961 119.592 120.500 0.088 0.000 2.070 10 R HA -0.151 4.268 4.340 0.132 0.000 0.232 10 R C 2.341 178.548 176.300 -0.155 0.000 1.138 10 R CA 1.556 57.615 56.100 -0.068 0.000 0.936 10 R CB -0.291 29.905 30.300 -0.173 0.000 0.839 10 R HN 0.394 nan 8.270 nan 0.000 0.429 11 H N -0.603 118.498 119.070 0.052 0.000 2.403 11 H HA -0.011 4.622 4.556 0.128 0.000 0.298 11 H C 2.218 177.603 175.328 0.095 0.000 1.059 11 H CA 1.518 57.606 56.048 0.067 0.000 1.363 11 H CB 0.174 29.946 29.762 0.017 0.000 1.410 11 H HN 0.108 nan 8.280 nan 0.000 0.528 12 V N 0.496 120.489 119.914 0.132 0.000 2.427 12 V HA -0.129 4.070 4.120 0.132 0.000 0.248 12 V C 2.745 178.559 176.094 -0.466 0.000 1.051 12 V CA 1.591 63.855 62.300 -0.060 0.000 1.048 12 V CB -0.983 30.806 31.823 -0.056 0.000 0.666 12 V HN 0.482 nan 8.190 nan 0.000 0.456 13 G N 0.056 108.595 108.800 -0.435 0.000 2.442 13 G HA2 -0.203 3.836 3.960 0.132 0.000 0.219 13 G HA3 -0.203 3.836 3.960 0.132 0.000 0.219 13 G C 1.659 176.297 174.900 -0.436 0.000 1.141 13 G CA 1.265 45.980 45.100 -0.641 0.000 0.763 13 G HN 0.380 nan 8.290 nan 0.000 0.554 14 V N 1.630 121.394 119.914 -0.250 0.000 2.295 14 V HA -0.092 4.107 4.120 0.132 0.000 0.246 14 V C 3.190 179.094 176.094 -0.317 0.000 1.049 14 V CA 2.061 64.235 62.300 -0.211 0.000 1.024 14 V CB -1.192 30.573 31.823 -0.097 0.000 0.648 14 V HN 0.437 nan 8.190 nan 0.000 0.447 15 G N -0.202 108.378 108.800 -0.366 0.000 2.513 15 G HA2 -0.251 3.788 3.960 0.132 0.000 0.219 15 G HA3 -0.251 3.788 3.960 0.132 0.000 0.219 15 G C 1.659 176.237 174.900 -0.537 0.000 1.160 15 G CA 1.497 46.208 45.100 -0.648 0.000 0.767 15 G HN 0.396 nan 8.290 nan 0.000 0.571 16 V N 0.429 120.000 119.914 -0.572 0.000 2.323 16 V HA -0.096 4.103 4.120 0.132 0.000 0.244 16 V C 2.921 178.772 176.094 -0.405 0.000 1.041 16 V CA 1.905 63.871 62.300 -0.557 0.000 1.025 16 V CB -0.433 30.830 31.823 -0.934 0.000 0.656 16 V HN 0.311 nan 8.190 nan 0.000 0.451 17 R N 0.524 120.797 120.500 -0.378 0.000 2.075 17 R HA -0.136 4.283 4.340 0.132 0.000 0.232 17 R C 2.474 178.655 176.300 -0.197 0.000 1.126 17 R CA 1.936 57.894 56.100 -0.237 0.000 0.963 17 R CB -0.810 29.380 30.300 -0.184 0.000 0.858 17 R HN 0.744 nan 8.270 nan 0.000 0.435 18 T N -1.719 112.695 114.554 -0.234 0.000 2.821 18 T HA -0.094 4.335 4.350 0.132 0.000 0.267 18 T C 1.968 176.545 174.700 -0.206 0.000 1.046 18 T CA 1.715 63.688 62.100 -0.211 0.000 1.139 18 T CB -0.507 68.210 68.868 -0.251 0.000 0.871 18 T HN 0.084 nan 8.240 nan 0.000 0.454 19 T N 1.389 115.794 114.554 -0.248 0.000 2.746 19 T HA -0.041 4.388 4.350 0.132 0.000 0.267 19 T C 2.025 176.641 174.700 -0.139 0.000 1.039 19 T CA 1.275 63.251 62.100 -0.207 0.000 1.142 19 T CB -0.313 68.413 68.868 -0.236 0.000 0.866 19 T HN 0.399 nan 8.240 nan 0.000 0.444 20 R N 0.840 121.261 120.500 -0.132 0.000 2.091 20 R HA -0.145 4.274 4.340 0.132 0.000 0.238 20 R C 1.908 178.177 176.300 -0.052 0.000 1.136 20 R CA 1.807 57.861 56.100 -0.076 0.000 0.959 20 R CB -0.249 30.006 30.300 -0.074 0.000 0.856 20 R HN 0.325 nan 8.270 nan 0.000 0.437 21 D N 0.497 120.854 120.400 -0.070 0.000 2.117 21 D HA -0.153 4.566 4.640 0.132 0.000 0.197 21 D C 2.018 178.291 176.300 -0.044 0.000 0.987 21 D CA 0.994 54.965 54.000 -0.049 0.000 0.829 21 D CB -0.159 40.606 40.800 -0.058 0.000 0.961 21 D HN 0.274 nan 8.370 nan 0.000 0.460 22 L N 0.480 121.658 121.223 -0.075 0.000 2.046 22 L HA -0.130 4.289 4.340 0.132 0.000 0.208 22 L C 2.561 179.388 176.870 -0.072 0.000 1.077 22 L CA 0.707 55.494 54.840 -0.088 0.000 0.747 22 L CB -0.295 41.686 42.059 -0.129 0.000 0.896 22 L HN 0.005 nan 8.230 nan 0.000 0.432 23 I N -0.363 120.186 120.570 -0.036 0.000 2.208 23 I HA -0.302 3.947 4.170 0.132 0.000 0.245 23 I C 2.532 178.690 176.117 0.069 0.000 1.097 23 I CA 1.326 62.649 61.300 0.038 0.000 1.363 23 I CB -0.282 37.775 38.000 0.094 0.000 1.051 23 I HN 0.195 nan 8.210 nan 0.000 0.413 24 R N 0.393 120.923 120.500 0.050 0.000 2.285 24 R HA -0.052 4.367 4.340 0.132 0.000 0.213 24 R C 2.023 178.355 176.300 0.054 0.000 1.068 24 R CA 0.795 56.934 56.100 0.065 0.000 1.004 24 R CB -0.148 30.179 30.300 0.044 0.000 0.873 24 R HN 0.414 nan 8.270 nan 0.000 0.467 25 L N 0.457 121.700 121.223 0.035 0.000 2.341 25 L HA 0.079 4.498 4.340 0.132 0.000 0.214 25 L C 0.857 177.800 176.870 0.123 0.000 1.115 25 L CA 0.182 55.074 54.840 0.086 0.000 0.820 25 L CB -0.106 42.020 42.059 0.113 0.000 0.944 25 L HN 0.098 nan 8.230 nan 0.000 0.452 26 I N 0.945 121.490 120.570 -0.042 0.000 2.618 26 I HA -0.067 4.182 4.170 0.132 0.000 0.284 26 I C 0.304 176.318 176.117 -0.172 0.000 1.146 26 I CA 0.257 61.416 61.300 -0.234 0.000 1.425 26 I CB 0.427 37.962 38.000 -0.774 0.000 1.383 26 I HN 0.221 nan 8.210 nan 0.000 0.562 27 Q N 8.496 128.240 119.800 -0.093 0.000 2.260 27 Q HA 0.209 4.628 4.340 0.132 0.000 0.242 27 Q C -1.429 174.502 176.000 -0.116 0.000 0.932 27 Q CA -1.580 54.189 55.803 -0.056 0.000 0.891 27 Q CB 0.685 29.401 28.738 -0.036 0.000 1.222 27 Q HN 0.402 nan 8.270 nan 0.000 0.453 28 P HA -0.303 nan 4.420 nan 0.000 0.216 28 P C 0.791 178.196 177.300 0.176 0.000 1.154 28 P CA 1.657 64.899 63.100 0.236 0.000 0.865 28 P CB 0.104 31.905 31.700 0.167 0.000 0.789 29 E N -0.156 120.083 120.200 0.064 0.000 2.265 29 E HA -0.185 4.244 4.350 0.132 0.000 0.196 29 E C 0.817 177.441 176.600 0.040 0.000 0.996 29 E CA 1.126 57.557 56.400 0.052 0.000 0.832 29 E CB -0.826 28.886 29.700 0.020 0.000 0.756 29 E HN 0.269 nan 8.360 nan 0.000 0.491 30 D N -0.307 120.070 120.400 -0.039 0.000 2.360 30 D HA 0.028 4.747 4.640 0.132 0.000 0.210 30 D C 1.247 177.526 176.300 -0.035 0.000 1.047 30 D CA 0.039 54.002 54.000 -0.062 0.000 0.854 30 D CB -0.379 40.369 40.800 -0.087 0.000 0.936 30 D HN 0.302 nan 8.370 nan 0.000 0.514 31 W N 1.556 122.896 121.300 0.067 0.000 2.363 31 W HA -0.099 4.638 4.660 0.128 0.000 0.296 31 W C 1.538 178.112 176.519 0.093 0.000 1.212 31 W CA 0.511 57.910 57.345 0.091 0.000 1.260 31 W CB 0.108 29.592 29.460 0.040 0.000 1.131 31 W HN -0.115 nan 8.180 nan 0.000 0.530 32 D N -0.274 120.281 120.400 0.259 0.000 2.339 32 D HA 0.000 4.719 4.640 0.132 0.000 0.217 32 D C 0.481 176.840 176.300 0.098 0.000 1.050 32 D CA 0.458 54.555 54.000 0.163 0.000 0.856 32 D CB -0.142 40.717 40.800 0.097 0.000 0.922 32 D HN 0.057 nan 8.370 nan 0.000 0.518 33 K N 1.194 121.636 120.400 0.070 0.000 2.436 33 K HA 0.154 4.553 4.320 0.132 0.000 0.275 33 K C 0.389 176.964 176.600 -0.043 0.000 0.999 33 K CA 0.254 56.542 56.287 0.002 0.000 0.980 33 K CB 0.967 33.454 32.500 -0.021 0.000 0.919 33 K HN -0.088 nan 8.250 nan 0.000 0.484 34 R N 3.553 123.996 120.500 -0.094 0.000 2.402 34 R HA 0.165 4.584 4.340 0.132 0.000 0.290 34 R C -1.904 174.241 176.300 -0.258 0.000 1.321 34 R CA -1.588 54.405 56.100 -0.178 0.000 1.283 34 R CB 0.835 31.086 30.300 -0.081 0.000 1.111 34 R HN 0.382 nan 8.270 nan 0.000 0.578 35 P HA -0.072 nan 4.420 nan 0.000 0.220 35 P C 0.057 177.197 177.300 -0.267 0.000 1.148 35 P CA 1.048 63.939 63.100 -0.347 0.000 0.803 35 P CB 0.406 31.838 31.700 -0.447 0.000 0.782 36 I N -0.055 120.327 120.570 -0.313 0.000 2.371 36 I HA 0.132 4.381 4.170 0.132 0.000 0.282 36 I C 0.375 176.449 176.117 -0.072 0.000 1.031 36 I CA -0.935 60.294 61.300 -0.119 0.000 1.180 36 I CB 1.055 39.048 38.000 -0.013 0.000 1.336 36 I HN -0.113 nan 8.210 nan 0.000 0.467 37 S N 4.351 120.021 115.700 -0.050 0.000 2.546 37 S HA 0.309 4.858 4.470 0.132 0.000 0.290 37 S C 1.208 175.804 174.600 -0.007 0.000 1.290 37 S CA 0.481 58.663 58.200 -0.029 0.000 1.069 37 S CB 1.002 64.189 63.200 -0.022 0.000 0.846 37 S HN 1.137 nan 8.310 nan 0.000 0.495 38 G N 2.436 111.236 108.800 0.000 0.000 2.232 38 G HA2 -0.177 3.862 3.960 0.132 0.000 0.226 38 G HA3 -0.177 3.862 3.960 0.132 0.000 0.226 38 G C 0.054 174.971 174.900 0.028 0.000 0.996 38 G CA 0.215 45.322 45.100 0.013 0.000 0.626 38 G HN 0.779 nan 8.290 nan 0.000 0.509 39 K N 0.224 120.648 120.400 0.040 0.000 2.303 39 K HA 0.633 5.032 4.320 0.132 0.000 0.233 39 K C 0.717 177.377 176.600 0.100 0.000 1.046 39 K CA -1.116 55.222 56.287 0.084 0.000 0.895 39 K CB 0.631 33.218 32.500 0.146 0.000 1.220 39 K HN 0.277 nan 8.250 nan 0.000 0.470 40 R N 0.769 121.354 120.500 0.142 0.000 2.697 40 R HA -0.003 4.416 4.340 0.132 0.000 0.265 40 R C 0.637 177.068 176.300 0.217 0.000 1.009 40 R CA 0.396 56.580 56.100 0.141 0.000 1.099 40 R CB 0.208 30.571 30.300 0.104 0.000 0.965 40 R HN 0.789 nan 8.270 nan 0.000 0.428 41 S N 0.941 116.745 115.700 0.173 0.000 2.608 41 S HA 0.012 4.561 4.470 0.132 0.000 0.261 41 S C 1.512 176.310 174.600 0.330 0.000 1.314 41 S CA -0.915 57.401 58.200 0.194 0.000 0.992 41 S CB 1.058 64.371 63.200 0.189 0.000 0.935 41 S HN 0.348 nan 8.310 nan 0.000 0.564 42 V N 1.097 121.202 119.914 0.319 0.000 2.282 42 V HA -0.205 3.994 4.120 0.132 0.000 0.249 42 V C 2.079 178.394 176.094 0.368 0.000 1.057 42 V CA 2.562 65.066 62.300 0.340 0.000 1.032 42 V CB -1.462 30.458 31.823 0.161 0.000 0.645 42 V HN 0.942 nan 8.190 nan 0.000 0.447 43 Y N 1.180 121.704 120.300 0.374 0.000 2.200 43 Y HA -0.206 4.426 4.550 0.137 0.000 0.290 43 Y C 2.465 178.483 175.900 0.197 0.000 1.137 43 Y CA 2.072 60.428 58.100 0.428 0.000 1.163 43 Y CB -0.252 38.400 38.460 0.320 0.000 0.988 43 Y HN 0.378 nan 8.280 nan 0.000 0.518 44 E N -0.516 119.711 120.200 0.046 0.000 2.106 44 E HA -0.157 4.272 4.350 0.132 0.000 0.192 44 E C 2.236 178.768 176.600 -0.114 0.000 0.984 44 E CA 1.449 57.777 56.400 -0.119 0.000 0.806 44 E CB -0.176 29.533 29.700 0.016 0.000 0.750 44 E HN 0.357 nan 8.360 nan 0.000 0.458 45 V N 1.544 121.444 119.914 -0.024 0.000 2.287 45 V HA -0.311 3.888 4.120 0.132 0.000 0.248 45 V C 2.381 178.415 176.094 -0.100 0.000 1.053 45 V CA 1.939 64.188 62.300 -0.084 0.000 1.027 45 V CB -0.850 30.885 31.823 -0.147 0.000 0.646 45 V HN 0.335 nan 8.190 nan 0.000 0.447 46 A N -0.136 122.654 122.820 -0.051 0.000 1.908 46 A HA -0.183 4.216 4.320 0.132 0.000 0.218 46 A C 2.394 179.907 177.584 -0.119 0.000 1.181 46 A CA 2.284 54.302 52.037 -0.031 0.000 0.627 46 A CB -0.775 18.337 19.000 0.185 0.000 0.818 46 A HN 0.353 nan 8.150 nan 0.000 0.445 47 V N -0.532 119.226 119.914 -0.259 0.000 2.343 47 V HA -0.270 3.929 4.120 0.132 0.000 0.247 47 V C 2.485 178.518 176.094 -0.101 0.000 1.051 47 V CA 2.495 64.643 62.300 -0.254 0.000 1.036 47 V CB -1.045 30.518 31.823 -0.433 0.000 0.654 47 V HN 0.839 nan 8.190 nan 0.000 0.451 48 H N 0.100 119.043 119.070 -0.212 0.000 2.321 48 H HA -0.125 4.506 4.556 0.124 0.000 0.300 48 H C 2.058 177.276 175.328 -0.182 0.000 1.087 48 H CA 1.942 57.874 56.048 -0.194 0.000 1.319 48 H CB -0.340 29.227 29.762 -0.324 0.000 1.379 48 H HN 0.307 nan 8.280 nan 0.000 0.501 49 L N -0.308 120.767 121.223 -0.248 0.000 2.042 49 L HA -0.204 4.215 4.340 0.132 0.000 0.210 49 L C 2.792 179.561 176.870 -0.168 0.000 1.076 49 L CA 1.220 55.909 54.840 -0.252 0.000 0.749 49 L CB -0.658 41.295 42.059 -0.177 0.000 0.893 49 L HN 0.460 nan 8.230 nan 0.000 0.432 50 A N -0.516 122.239 122.820 -0.109 0.000 1.933 50 A HA -0.166 4.233 4.320 0.132 0.000 0.218 50 A C 2.121 179.693 177.584 -0.020 0.000 1.175 50 A CA 2.048 54.049 52.037 -0.060 0.000 0.628 50 A CB -0.680 18.288 19.000 -0.054 0.000 0.814 50 A HN 0.389 nan 8.150 nan 0.000 0.444 51 V N -2.107 117.809 119.914 0.002 0.000 3.644 51 V HA 0.126 4.325 4.120 0.132 0.000 0.267 51 V C 1.963 178.140 176.094 0.138 0.000 1.277 51 V CA 0.797 63.172 62.300 0.125 0.000 1.096 51 V CB -0.620 31.338 31.823 0.225 0.000 0.828 51 V HN 0.433 nan 8.190 nan 0.000 0.446 52 L N -0.814 120.391 121.223 -0.030 0.000 2.201 52 L HA 0.129 4.548 4.340 0.132 0.000 0.212 52 L C 2.159 179.047 176.870 0.030 0.000 1.105 52 L CA 1.684 56.491 54.840 -0.055 0.000 0.775 52 L CB -1.282 40.515 42.059 -0.436 0.000 0.913 52 L HN 0.223 nan 8.230 nan 0.000 0.440 53 L N -0.220 121.020 121.223 0.030 0.000 2.141 53 L HA -0.131 4.288 4.340 0.132 0.000 0.209 53 L C 2.777 179.749 176.870 0.171 0.000 1.094 53 L CA 1.706 56.619 54.840 0.123 0.000 0.763 53 L CB -0.410 41.708 42.059 0.097 0.000 0.908 53 L HN 0.549 nan 8.230 nan 0.000 0.437 54 E N 0.164 120.379 120.200 0.025 0.000 2.102 54 E HA -0.122 4.307 4.350 0.132 0.000 0.190 54 E C 2.275 178.625 176.600 -0.418 0.000 0.971 54 E CA 0.816 57.036 56.400 -0.299 0.000 0.821 54 E CB 0.056 29.519 29.700 -0.395 0.000 0.777 54 E HN 0.349 nan 8.360 nan 0.000 0.460 55 A N 1.606 124.230 122.820 -0.327 0.000 1.873 55 A HA -0.261 4.138 4.320 0.132 0.000 0.218 55 A C 1.810 179.281 177.584 -0.189 0.000 1.193 55 A CA 2.210 53.964 52.037 -0.471 0.000 0.629 55 A CB -0.836 18.168 19.000 0.007 0.000 0.826 55 A HN 0.318 nan 8.150 nan 0.000 0.447 56 D N -0.222 120.204 120.400 0.042 0.000 2.144 56 D HA -0.083 4.636 4.640 0.132 0.000 0.199 56 D C 1.857 178.132 176.300 -0.041 0.000 0.984 56 D CA 0.901 54.986 54.000 0.143 0.000 0.834 56 D CB -0.269 40.753 40.800 0.369 0.000 0.955 56 D HN 0.462 nan 8.370 nan 0.000 0.465 57 L N 0.049 121.248 121.223 -0.040 0.000 2.179 57 L HA 0.004 4.423 4.340 0.132 0.000 0.208 57 L C 2.448 179.181 176.870 -0.228 0.000 1.096 57 L CA 0.620 55.393 54.840 -0.111 0.000 0.779 57 L CB -0.107 41.949 42.059 -0.005 0.000 0.922 57 L HN -0.040 nan 8.230 nan 0.000 0.443 58 R N 0.314 120.650 120.500 -0.273 0.000 2.066 58 R HA -0.127 4.292 4.340 0.132 0.000 0.232 58 R C 2.285 178.427 176.300 -0.263 0.000 1.131 58 R CA 1.342 57.269 56.100 -0.290 0.000 0.955 58 R CB -0.430 29.590 30.300 -0.468 0.000 0.851 58 R HN 0.249 nan 8.270 nan 0.000 0.432 59 I N 0.930 121.346 120.570 -0.256 0.000 2.185 59 I HA -0.341 3.908 4.170 0.132 0.000 0.246 59 I C 2.581 178.413 176.117 -0.475 0.000 1.088 59 I CA 1.578 62.750 61.300 -0.213 0.000 1.347 59 I CB -0.370 37.602 38.000 -0.047 0.000 1.041 59 I HN 0.232 nan 8.210 nan 0.000 0.415 60 A N 0.122 122.491 122.820 -0.752 0.000 1.972 60 A HA -0.195 4.204 4.320 0.132 0.000 0.219 60 A C 2.245 179.565 177.584 -0.440 0.000 1.169 60 A CA 2.180 53.553 52.037 -1.107 0.000 0.635 60 A CB -0.994 17.312 19.000 -1.156 0.000 0.810 60 A HN 0.539 nan 8.150 nan 0.000 0.446 61 T N -4.822 109.587 114.554 -0.242 0.000 3.086 61 T HA 0.444 4.873 4.350 0.132 0.000 0.250 61 T C 1.059 175.712 174.700 -0.078 0.000 1.074 61 T CA 0.948 63.000 62.100 -0.080 0.000 0.988 61 T CB 0.289 69.135 68.868 -0.037 0.000 0.988 61 T HN 1.626 nan 8.240 nan 0.000 0.530 62 G N 0.815 109.546 108.800 -0.115 0.000 2.141 62 G HA2 0.144 4.183 3.960 0.132 0.000 0.164 62 G HA3 0.144 4.183 3.960 0.132 0.000 0.164 62 G C 0.173 175.049 174.900 -0.039 0.000 1.009 62 G CA -0.377 44.686 45.100 -0.061 0.000 0.677 62 G HN 0.984 nan 8.290 nan 0.000 0.508 63 A N 0.669 123.453 122.820 -0.060 0.000 2.462 63 A HA 0.696 5.095 4.320 0.132 0.000 0.243 63 A C 1.184 178.731 177.584 -0.061 0.000 1.076 63 A CA 1.139 53.132 52.037 -0.074 0.000 0.773 63 A CB 0.173 19.095 19.000 -0.130 0.000 1.010 63 A HN 1.834 nan 8.150 nan 0.000 0.493 64 T N -0.707 113.766 114.554 -0.135 0.000 2.816 64 T HA 0.498 4.927 4.350 0.132 0.000 0.282 64 T C 1.396 175.767 174.700 -0.548 0.000 0.993 64 T CA -0.038 61.912 62.100 -0.251 0.000 0.994 64 T CB 1.046 69.827 68.868 -0.145 0.000 1.025 64 T HN 1.259 nan 8.240 nan 0.000 0.529 65 A N 0.587 122.887 122.820 -0.867 0.000 1.883 65 A HA -0.116 4.283 4.320 0.132 0.000 0.217 65 A C 2.037 179.442 177.584 -0.298 0.000 1.186 65 A CA 2.202 53.732 52.037 -0.845 0.000 0.624 65 A CB -1.359 17.337 19.000 -0.507 0.000 0.822 65 A HN 1.001 nan 8.150 nan 0.000 0.444 66 D N -0.393 119.897 120.400 -0.184 0.000 2.144 66 D HA -0.041 4.678 4.640 0.132 0.000 0.200 66 D C 1.115 177.373 176.300 -0.071 0.000 0.978 66 D CA 0.716 54.666 54.000 -0.084 0.000 0.833 66 D CB -0.063 40.706 40.800 -0.053 0.000 0.961 66 D HN 0.647 nan 8.370 nan 0.000 0.470 70 Q N -0.902 118.928 119.800 0.051 0.000 2.167 70 Q HA -0.100 4.319 4.340 0.132 0.000 0.202 70 Q C 1.699 177.718 176.000 0.033 0.000 0.970 70 Q CA 2.051 57.874 55.803 0.034 0.000 0.855 70 Q CB -0.220 28.528 28.738 0.016 0.000 0.911 70 Q HN 0.707 nan 8.270 nan 0.000 0.438 71 F N -0.237 119.629 119.950 -0.141 0.000 2.128 71 F HA -0.184 4.420 4.527 0.128 0.000 0.295 71 F C 1.305 177.023 175.800 -0.138 0.000 1.100 71 F CA 1.254 59.130 58.000 -0.207 0.000 1.260 71 F CB -0.211 38.556 39.000 -0.388 0.000 1.009 71 F HN 0.087 nan 8.300 nan 0.000 0.476 72 Y N 0.337 120.738 120.300 0.169 0.000 2.352 72 Y HA 0.031 4.660 4.550 0.131 0.000 0.292 72 Y C 2.467 178.345 175.900 -0.036 0.000 1.136 72 Y CA 0.606 58.744 58.100 0.064 0.000 1.227 72 Y CB -1.396 37.150 38.460 0.143 0.000 0.991 72 Y HN 0.176 nan 8.280 nan 0.000 0.545 73 A N -0.384 122.501 122.820 0.109 0.000 2.167 73 A HA 0.091 4.490 4.320 0.132 0.000 0.214 73 A C 0.933 178.506 177.584 -0.019 0.000 1.151 73 A CA 0.145 52.210 52.037 0.046 0.000 0.735 73 A CB -0.710 18.317 19.000 0.044 0.000 0.802 73 A HN 0.044 nan 8.150 nan 0.000 0.467 74 V N 3.441 123.300 119.914 -0.091 0.000 2.479 74 V HA 0.150 4.349 4.120 0.132 0.000 0.281 74 V C -1.947 174.089 176.094 -0.096 0.000 1.031 74 V CA -1.251 60.980 62.300 -0.116 0.000 1.038 74 V CB 0.519 32.230 31.823 -0.186 0.000 0.981 74 V HN 0.375 nan 8.190 nan 0.000 0.478 75 P HA 0.194 nan 4.420 nan 0.000 0.271 75 P C -0.802 176.478 177.300 -0.032 0.000 1.216 75 P CA -0.068 63.019 63.100 -0.022 0.000 0.771 75 P CB 1.019 32.712 31.700 -0.011 0.000 0.864 76 V N 4.955 124.867 119.914 -0.004 0.000 2.293 76 V HA 0.211 4.410 4.120 0.132 0.000 0.275 76 V C 0.677 176.812 176.094 0.068 0.000 1.021 76 V CA -0.620 61.672 62.300 -0.013 0.000 0.815 76 V CB 0.715 32.501 31.823 -0.061 0.000 1.025 76 V HN 0.420 nan 8.190 nan 0.000 0.448 77 L N 6.411 127.636 121.223 0.003 0.000 2.452 77 L HA 0.234 4.653 4.340 0.132 0.000 0.267 77 L C -1.065 175.745 176.870 -0.100 0.000 1.188 77 L CA -1.395 53.411 54.840 -0.056 0.000 0.821 77 L CB 0.679 42.678 42.059 -0.100 0.000 1.102 77 L HN 0.345 nan 8.230 nan 0.000 0.470 78 P HA -0.227 nan 4.420 nan 0.000 0.217 78 P C 1.070 178.224 177.300 -0.244 0.000 1.151 78 P CA 1.222 64.010 63.100 -0.519 0.000 0.849 78 P CB 0.035 31.103 31.700 -1.054 0.000 0.787 79 E N -0.036 120.073 120.200 -0.152 0.000 2.427 79 E HA -0.163 4.266 4.350 0.132 0.000 0.196 79 E C 1.216 177.799 176.600 -0.029 0.000 1.028 79 E CA 0.966 57.333 56.400 -0.054 0.000 0.864 79 E CB -0.626 29.047 29.700 -0.044 0.000 0.813 79 E HN 0.403 nan 8.360 nan 0.000 0.514 80 Q N 0.305 120.080 119.800 -0.041 0.000 2.282 80 Q HA 0.274 4.693 4.340 0.132 0.000 0.206 80 Q C 2.088 178.080 176.000 -0.014 0.000 0.878 80 Q CA -0.207 55.583 55.803 -0.023 0.000 0.944 80 Q CB 0.340 29.059 28.738 -0.031 0.000 1.100 80 Q HN 0.200 nan 8.270 nan 0.000 0.509 81 L N -0.304 120.912 121.223 -0.012 0.000 2.012 81 L HA -0.209 4.210 4.340 0.132 0.000 0.210 81 L C 2.087 178.967 176.870 0.015 0.000 1.073 81 L CA 1.086 55.926 54.840 0.000 0.000 0.748 81 L CB -0.367 41.710 42.059 0.029 0.000 0.891 81 L HN 0.146 nan 8.230 nan 0.000 0.431 82 V N -0.341 119.592 119.914 0.032 0.000 2.295 82 V HA -0.300 3.899 4.120 0.132 0.000 0.246 82 V C 2.109 178.221 176.094 0.029 0.000 1.049 82 V CA 1.914 64.232 62.300 0.030 0.000 1.024 82 V CB -0.550 31.295 31.823 0.036 0.000 0.648 82 V HN 0.436 nan 8.190 nan 0.000 0.447 83 D N -0.309 120.106 120.400 0.026 0.000 2.158 83 D HA -0.194 4.525 4.640 0.132 0.000 0.197 83 D C 2.333 178.650 176.300 0.030 0.000 0.995 83 D CA 1.277 55.293 54.000 0.028 0.000 0.846 83 D CB -0.252 40.557 40.800 0.016 0.000 0.941 83 D HN 0.189 nan 8.370 nan 0.000 0.456 84 R N 0.517 121.026 120.500 0.014 0.000 2.066 84 R HA -0.042 4.377 4.340 0.132 0.000 0.232 84 R C 2.121 178.441 176.300 0.033 0.000 1.131 84 R CA 0.589 56.694 56.100 0.009 0.000 0.955 84 R CB -1.049 29.237 30.300 -0.024 0.000 0.851 84 R HN 0.177 nan 8.270 nan 0.000 0.432 85 L N 0.989 122.228 121.223 0.027 0.000 2.043 85 L HA -0.192 4.228 4.340 0.132 0.000 0.212 85 L C 1.169 178.108 176.870 0.115 0.000 1.075 85 L CA 2.171 57.033 54.840 0.038 0.000 0.752 85 L CB -0.837 41.219 42.059 -0.006 0.000 0.891 85 L HN 0.185 nan 8.230 nan 0.000 0.432 86 D N -0.951 119.519 120.400 0.117 0.000 2.117 86 D HA -0.243 4.476 4.640 0.132 0.000 0.197 86 D C 2.105 178.518 176.300 0.188 0.000 0.987 86 D CA 1.468 55.580 54.000 0.186 0.000 0.829 86 D CB -0.159 40.718 40.800 0.130 0.000 0.961 86 D HN 0.583 nan 8.370 nan 0.000 0.460 87 Q N 0.423 120.299 119.800 0.126 0.000 2.050 87 Q HA -0.139 4.280 4.340 0.132 0.000 0.202 87 Q C 2.000 178.099 176.000 0.165 0.000 0.980 87 Q CA 1.685 57.558 55.803 0.117 0.000 0.840 87 Q CB 0.048 28.833 28.738 0.078 0.000 0.898 87 Q HN 0.083 nan 8.270 nan 0.000 0.424 88 S N 0.302 116.103 115.700 0.168 0.000 2.368 88 S HA -0.173 4.376 4.470 0.132 0.000 0.225 88 S C 1.202 175.997 174.600 0.326 0.000 1.030 88 S CA 1.164 59.484 58.200 0.200 0.000 0.999 88 S CB -0.648 62.635 63.200 0.139 0.000 0.844 88 S HN 0.628 nan 8.310 nan 0.000 0.459 89 W N 2.077 123.429 121.300 0.088 0.000 2.363 89 W HA -0.214 4.532 4.660 0.143 0.000 0.296 89 W C 2.187 178.800 176.519 0.157 0.000 1.212 89 W CA 1.463 58.865 57.345 0.095 0.000 1.260 89 W CB -0.167 29.309 29.460 0.028 0.000 1.131 89 W HN 0.314 nan 8.180 nan 0.000 0.530 90 Q N 0.167 119.962 119.800 -0.008 0.000 2.079 90 Q HA -0.276 4.143 4.340 0.132 0.000 0.200 90 Q C 2.069 178.035 176.000 -0.057 0.000 0.974 90 Q CA 2.123 57.833 55.803 -0.155 0.000 0.840 90 Q CB -1.334 27.375 28.738 -0.049 0.000 0.898 90 Q HN 0.477 nan 8.270 nan 0.000 0.430 91 Y N -0.636 119.647 120.300 -0.029 0.000 2.145 91 Y HA -0.285 4.343 4.550 0.131 0.000 0.286 91 Y C 2.044 177.922 175.900 -0.036 0.000 1.145 91 Y CA 2.075 60.157 58.100 -0.028 0.000 1.148 91 Y CB -0.553 37.918 38.460 0.019 0.000 0.981 91 Y HN 0.309 nan 8.280 nan 0.000 0.507 92 Y N 0.980 121.378 120.300 0.164 0.000 2.128 92 Y HA -0.325 4.310 4.550 0.142 0.000 0.284 92 Y C 2.470 178.315 175.900 -0.092 0.000 1.154 92 Y CA 2.349 60.510 58.100 0.101 0.000 1.149 92 Y CB -0.487 38.123 38.460 0.250 0.000 0.976 92 Y HN 0.240 nan 8.280 nan 0.000 0.505 93 Q N -0.289 119.421 119.800 -0.150 0.000 2.124 93 Q HA -0.207 4.212 4.340 0.132 0.000 0.202 93 Q C 1.667 177.511 176.000 -0.261 0.000 0.977 93 Q CA 1.581 57.188 55.803 -0.327 0.000 0.850 93 Q CB -0.127 28.256 28.738 -0.592 0.000 0.901 93 Q HN 0.534 nan 8.270 nan 0.000 0.429 94 D N -0.059 120.184 120.400 -0.262 0.000 2.117 94 D HA -0.108 4.611 4.640 0.132 0.000 0.198 94 D C 1.878 178.031 176.300 -0.245 0.000 0.982 94 D CA 0.821 54.672 54.000 -0.247 0.000 0.828 94 D CB -0.013 40.614 40.800 -0.288 0.000 0.967 94 D HN 0.039 nan 8.370 nan 0.000 0.464 95 R N 0.315 120.615 120.500 -0.335 0.000 2.115 95 R HA 0.037 4.456 4.340 0.132 0.000 0.230 95 R C 1.188 177.452 176.300 -0.060 0.000 1.111 95 R CA -0.113 55.815 56.100 -0.286 0.000 0.976 95 R CB -1.239 28.694 30.300 -0.612 0.000 0.870 95 R HN 0.233 nan 8.270 nan 0.000 0.445 99 D N 2.345 122.773 120.400 0.047 0.000 2.383 99 D HA 0.406 5.125 4.640 0.132 0.000 0.275 99 D C 0.058 176.397 176.300 0.064 0.000 1.344 99 D CA 0.833 54.839 54.000 0.010 0.000 0.984 99 D CB -0.804 39.986 40.800 -0.015 0.000 1.104 99 D HN 1.070 nan 8.370 nan 0.000 0.524 100 F N 1.132 121.066 119.950 -0.026 0.000 2.450 100 F HA 0.745 5.350 4.527 0.129 0.000 0.328 100 F C 0.312 176.106 175.800 -0.009 0.000 1.068 100 F CA -1.304 56.677 58.000 -0.031 0.000 1.007 100 F CB 0.947 39.914 39.000 -0.054 0.000 1.251 100 F HN 0.378 nan 8.300 nan 0.000 0.492 101 S N 0.821 116.595 115.700 0.124 0.000 2.462 101 S HA 0.605 5.154 4.470 0.132 0.000 0.294 101 S C 0.029 174.691 174.600 0.104 0.000 1.144 101 S CA -0.348 57.866 58.200 0.024 0.000 1.088 101 S CB -0.026 63.195 63.200 0.034 0.000 1.009 101 S HN 0.945 nan 8.310 nan 0.000 0.484 102 T N -0.037 114.533 114.554 0.026 0.000 2.934 102 T HA 0.809 5.238 4.350 0.132 0.000 0.283 102 T C -0.288 174.441 174.700 0.050 0.000 1.005 102 T CA -0.579 61.569 62.100 0.080 0.000 1.041 102 T CB 1.198 70.168 68.868 0.170 0.000 1.042 102 T HN 0.494 nan 8.240 nan 0.000 0.505 103 E N -0.061 120.152 120.200 0.022 0.000 2.369 103 E HA 0.520 4.949 4.350 0.132 0.000 0.270 103 E C -0.383 176.222 176.600 0.009 0.000 0.909 103 E CA -1.060 55.346 56.400 0.010 0.000 0.775 103 E CB 1.613 31.305 29.700 -0.012 0.000 1.270 103 E HN 0.862 nan 8.360 nan 0.000 0.445 104 T N 2.446 117.003 114.554 0.004 0.000 2.902 104 T HA 0.161 4.590 4.350 0.132 0.000 0.301 104 T C 0.859 175.496 174.700 -0.105 0.000 1.012 104 T CA 0.493 62.579 62.100 -0.024 0.000 1.151 104 T CB 0.155 69.007 68.868 -0.026 0.000 0.946 104 T HN 0.748 nan 8.240 nan 0.000 0.542 105 T N 1.406 115.819 114.554 -0.235 0.000 2.701 105 T HA 0.090 4.519 4.350 0.132 0.000 0.303 105 T C 1.356 175.854 174.700 -0.335 0.000 1.030 105 T CA -0.249 61.584 62.100 -0.443 0.000 1.010 105 T CB 0.221 68.448 68.868 -1.068 0.000 1.007 105 T HN 0.658 nan 8.240 nan 0.000 0.532 106 Y N -0.904 119.258 120.300 -0.230 0.000 2.314 106 Y HA 0.093 4.722 4.550 0.132 0.000 0.293 106 Y C 2.042 177.988 175.900 0.077 0.000 1.129 106 Y CA 0.459 58.544 58.100 -0.026 0.000 1.201 106 Y CB -0.916 37.582 38.460 0.063 0.000 0.999 106 Y HN 0.834 nan 8.280 nan 0.000 0.541 107 W N 1.013 122.005 121.300 -0.514 0.000 3.256 107 W HA 0.521 5.258 4.660 0.128 0.000 0.269 107 W C 1.282 177.736 176.519 -0.108 0.000 1.310 107 W CA 0.213 57.397 57.345 -0.267 0.000 1.673 107 W CB -0.171 29.066 29.460 -0.372 0.000 1.115 107 W HN 0.312 nan 8.180 nan 0.000 0.686 108 G N 0.325 108.842 108.800 -0.471 0.000 2.143 108 G HA2 -0.198 3.841 3.960 0.132 0.000 0.175 108 G HA3 -0.198 3.841 3.960 0.132 0.000 0.175 108 G C -0.348 174.417 174.900 -0.225 0.000 1.004 108 G CA -0.302 44.661 45.100 -0.227 0.000 0.671 108 G HN 0.242 nan 8.290 nan 0.000 0.512 109 V N 1.700 121.356 119.914 -0.429 0.000 2.530 109 V HA 0.573 4.772 4.120 0.132 0.000 0.282 109 V C 0.745 176.833 176.094 -0.010 0.000 1.048 109 V CA 0.561 62.778 62.300 -0.138 0.000 0.997 109 V CB 1.451 33.256 31.823 -0.030 0.000 0.987 109 V HN 0.337 nan 8.190 nan 0.000 0.477 110 T N 4.353 118.909 114.554 0.004 0.000 2.823 110 T HA 0.593 5.022 4.350 0.132 0.000 0.279 110 T C -0.777 173.909 174.700 -0.025 0.000 0.998 110 T CA -0.436 61.697 62.100 0.055 0.000 0.994 110 T CB 1.503 70.380 68.868 0.014 0.000 0.960 110 T HN 0.786 nan 8.240 nan 0.000 0.448 111 D N 0.628 121.049 120.400 0.035 0.000 2.648 111 D HA 0.354 5.073 4.640 0.132 0.000 0.244 111 D C -0.312 175.996 176.300 0.013 0.000 1.244 111 D CA -0.417 53.459 54.000 -0.207 0.000 0.772 111 D CB 1.878 42.176 40.800 -0.836 0.000 1.379 111 D HN 0.519 nan 8.370 nan 0.000 0.428 112 S N -0.427 115.250 115.700 -0.039 0.000 2.608 112 S HA 0.211 4.760 4.470 0.132 0.000 0.261 112 S C 1.607 176.280 174.600 0.122 0.000 1.314 112 S CA 0.598 58.811 58.200 0.022 0.000 0.992 112 S CB 0.769 63.943 63.200 -0.044 0.000 0.935 112 S HN 0.591 nan 8.310 nan 0.000 0.564 113 T N -1.375 113.178 114.554 -0.001 0.000 2.788 113 T HA -0.136 4.293 4.350 0.132 0.000 0.268 113 T C 1.712 176.469 174.700 0.094 0.000 1.044 113 T CA 1.786 63.811 62.100 -0.125 0.000 1.139 113 T CB -1.578 66.861 68.868 -0.715 0.000 0.867 113 T HN 0.670 nan 8.240 nan 0.000 0.454 114 T N 1.395 116.001 114.554 0.086 0.000 2.777 114 T HA 0.087 4.516 4.350 0.132 0.000 0.266 114 T C 2.305 177.181 174.700 0.293 0.000 1.040 114 T CA 1.198 63.449 62.100 0.251 0.000 1.141 114 T CB -1.054 67.838 68.868 0.040 0.000 0.868 114 T HN 0.616 nan 8.240 nan 0.000 0.444 115 G N -0.026 108.838 108.800 0.108 0.000 2.418 115 G HA2 -0.187 3.852 3.960 0.132 0.000 0.217 115 G HA3 -0.187 3.852 3.960 0.132 0.000 0.217 115 G C 1.285 176.230 174.900 0.075 0.000 1.158 115 G CA 0.364 45.481 45.100 0.029 0.000 0.771 115 G HN 0.545 nan 8.290 nan 0.000 0.545 116 W N 0.578 121.995 121.300 0.195 0.000 2.358 116 W HA 0.098 4.834 4.660 0.127 0.000 0.303 116 W C 2.582 179.299 176.519 0.330 0.000 1.208 116 W CA 0.102 57.597 57.345 0.250 0.000 1.274 116 W CB -0.235 29.390 29.460 0.275 0.000 1.138 116 W HN 0.088 nan 8.180 nan 0.000 0.515 117 L N -0.443 121.130 121.223 0.583 0.000 2.083 117 L HA -0.238 4.181 4.340 0.132 0.000 0.209 117 L C 2.384 179.558 176.870 0.508 0.000 1.083 117 L CA 0.856 56.004 54.840 0.515 0.000 0.752 117 L CB -0.997 41.280 42.059 0.364 0.000 0.899 117 L HN 0.066 nan 8.230 nan 0.000 0.433 118 L N -0.269 121.229 121.223 0.459 0.000 2.093 118 L HA -0.170 4.249 4.340 0.132 0.000 0.208 118 L C 2.531 179.581 176.870 0.301 0.000 1.085 118 L CA 1.693 56.763 54.840 0.382 0.000 0.755 118 L CB -0.741 41.603 42.059 0.475 0.000 0.904 118 L HN 0.219 nan 8.230 nan 0.000 0.435 119 E N 0.181 120.550 120.200 0.282 0.000 2.118 119 E HA -0.222 4.207 4.350 0.132 0.000 0.195 119 E C 1.966 178.775 176.600 0.348 0.000 0.992 119 E CA 1.406 57.951 56.400 0.241 0.000 0.804 119 E CB -0.033 29.764 29.700 0.163 0.000 0.741 119 E HN 0.597 nan 8.360 nan 0.000 0.458 120 A N 1.014 124.097 122.820 0.439 0.000 1.929 120 A HA 0.072 4.471 4.320 0.132 0.000 0.216 120 A C 2.436 180.185 177.584 0.275 0.000 1.176 120 A CA 1.681 53.968 52.037 0.417 0.000 0.628 120 A CB -0.597 18.700 19.000 0.494 0.000 0.816 120 A HN 0.346 nan 8.150 nan 0.000 0.444 121 A N 0.222 123.198 122.820 0.260 0.000 1.865 121 A HA -0.093 4.306 4.320 0.132 0.000 0.217 121 A C 2.347 180.092 177.584 0.268 0.000 1.191 121 A CA 2.627 54.782 52.037 0.197 0.000 0.623 121 A CB -1.391 17.717 19.000 0.180 0.000 0.826 121 A HN 1.162 nan 8.150 nan 0.000 0.444 122 V N -2.678 117.375 119.914 0.233 0.000 2.515 122 V HA -0.250 3.949 4.120 0.132 0.000 0.250 122 V C 2.258 178.525 176.094 0.288 0.000 1.058 122 V CA 2.488 64.921 62.300 0.220 0.000 1.064 122 V CB -1.450 30.454 31.823 0.135 0.000 0.675 122 V HN 0.753 nan 8.190 nan 0.000 0.461 123 H N -0.324 118.843 119.070 0.161 0.000 2.387 123 H HA -0.137 4.483 4.556 0.108 0.000 0.299 123 H C 2.230 177.665 175.328 0.179 0.000 1.090 123 H CA 1.725 57.866 56.048 0.154 0.000 1.332 123 H CB 0.245 30.116 29.762 0.182 0.000 1.386 123 H HN 0.466 nan 8.280 nan 0.000 0.516 124 L N 0.327 121.628 121.223 0.129 0.000 2.017 124 L HA -0.227 4.192 4.340 0.132 0.000 0.208 124 L C 1.903 178.758 176.870 -0.026 0.000 1.073 124 L CA 1.600 56.423 54.840 -0.028 0.000 0.745 124 L CB -0.720 41.275 42.059 -0.106 0.000 0.894 124 L HN 0.260 nan 8.230 nan 0.000 0.432 125 Y N -1.328 118.977 120.300 0.008 0.000 2.293 125 Y HA -0.250 4.314 4.550 0.023 0.000 0.291 125 Y C 2.715 178.630 175.900 0.024 0.000 1.137 125 Y CA 1.802 59.902 58.100 -0.000 0.000 1.202 125 Y CB -0.548 37.936 38.460 0.039 0.000 0.990 125 Y HN 0.447 nan 8.280 nan 0.000 0.537 126 H N -0.862 118.267 119.070 0.099 0.000 2.290 126 H HA -0.200 4.419 4.556 0.104 0.000 0.298 126 H C 1.992 177.241 175.328 -0.131 0.000 1.087 126 H CA 2.521 58.545 56.048 -0.041 0.000 1.291 126 H CB -0.233 29.468 29.762 -0.103 0.000 1.369 126 H HN 0.273 nan 8.280 nan 0.000 0.492 127 H N -0.379 118.689 119.070 -0.003 0.000 2.482 127 H HA 0.032 4.698 4.556 0.183 0.000 0.286 127 H C 2.421 177.623 175.328 -0.209 0.000 1.017 127 H CA 0.947 56.913 56.048 -0.136 0.000 1.322 127 H CB -0.038 29.696 29.762 -0.046 0.000 1.426 127 H HN 0.376 nan 8.280 nan 0.000 0.546 128 R N 0.555 120.990 120.500 -0.109 0.000 2.091 128 R HA -0.136 4.283 4.340 0.132 0.000 0.238 128 R C 2.513 178.706 176.300 -0.178 0.000 1.136 128 R CA 1.437 57.419 56.100 -0.196 0.000 0.959 128 R CB -0.033 30.076 30.300 -0.317 0.000 0.856 128 R HN 0.071 nan 8.270 nan 0.000 0.437 129 S N 0.214 115.827 115.700 -0.146 0.000 2.359 129 S HA -0.244 4.305 4.470 0.132 0.000 0.224 129 S C 1.921 176.420 174.600 -0.169 0.000 1.035 129 S CA 1.705 59.835 58.200 -0.118 0.000 1.018 129 S CB -0.181 62.976 63.200 -0.072 0.000 0.876 129 S HN 0.505 nan 8.310 nan 0.000 0.448 130 Q N -0.225 119.423 119.800 -0.252 0.000 2.061 130 Q HA -0.168 4.251 4.340 0.132 0.000 0.204 130 Q C 2.188 177.910 176.000 -0.464 0.000 0.984 130 Q CA 1.836 57.436 55.803 -0.338 0.000 0.846 130 Q CB -0.325 28.200 28.738 -0.356 0.000 0.902 130 Q HN 0.532 nan 8.270 nan 0.000 0.421 131 L N 0.443 121.434 121.223 -0.387 0.000 2.046 131 L HA -0.150 4.269 4.340 0.132 0.000 0.208 131 L C 2.163 178.903 176.870 -0.217 0.000 1.077 131 L CA 1.501 56.133 54.840 -0.348 0.000 0.747 131 L CB -0.732 41.183 42.059 -0.239 0.000 0.896 131 L HN 0.407 nan 8.230 nan 0.000 0.432 132 L N -0.501 120.618 121.223 -0.173 0.000 2.046 132 L HA -0.213 4.206 4.340 0.132 0.000 0.208 132 L C 2.048 178.881 176.870 -0.061 0.000 1.077 132 L CA 1.966 56.735 54.840 -0.117 0.000 0.747 132 L CB -0.867 41.137 42.059 -0.092 0.000 0.896 132 L HN 0.298 nan 8.230 nan 0.000 0.432 133 D N -1.361 119.017 120.400 -0.037 0.000 2.117 133 D HA -0.219 4.500 4.640 0.132 0.000 0.197 133 D C 2.109 178.494 176.300 0.141 0.000 0.987 133 D CA 1.361 55.388 54.000 0.045 0.000 0.829 133 D CB -0.285 40.553 40.800 0.063 0.000 0.961 133 D HN 0.345 nan 8.370 nan 0.000 0.460 134 Y N 0.959 121.207 120.300 -0.087 0.000 2.145 134 Y HA -0.077 4.566 4.550 0.156 0.000 0.286 134 Y C 2.531 178.339 175.900 -0.154 0.000 1.145 134 Y CA 0.365 58.406 58.100 -0.099 0.000 1.148 134 Y CB -0.930 37.464 38.460 -0.110 0.000 0.981 134 Y HN -0.008 nan 8.280 nan 0.000 0.507 135 L N -0.380 120.795 121.223 -0.081 0.000 2.056 135 L HA -0.236 4.183 4.340 0.132 0.000 0.207 135 L C 2.085 178.892 176.870 -0.105 0.000 1.078 135 L CA 1.231 55.839 54.840 -0.387 0.000 0.749 135 L CB -0.545 41.122 42.059 -0.653 0.000 0.901 135 L HN 0.208 nan 8.230 nan 0.000 0.433 136 N N 0.306 118.996 118.700 -0.016 0.000 2.188 136 N HA -0.124 4.695 4.740 0.132 0.000 0.184 136 N C 1.968 177.515 175.510 0.061 0.000 1.018 136 N CA 1.066 54.147 53.050 0.051 0.000 0.858 136 N CB -0.257 38.251 38.487 0.035 0.000 0.989 136 N HN 0.283 nan 8.380 nan 0.000 0.426 137 L N 0.512 121.762 121.223 0.046 0.000 2.127 137 L HA -0.100 4.319 4.340 0.132 0.000 0.211 137 L C 1.582 178.477 176.870 0.041 0.000 1.089 137 L CA 0.810 55.669 54.840 0.031 0.000 0.757 137 L CB -0.204 41.857 42.059 0.003 0.000 0.899 137 L HN 0.123 nan 8.230 nan 0.000 0.434 138 L N -0.644 120.627 121.223 0.080 0.000 2.627 138 L HA 0.173 4.592 4.340 0.132 0.000 0.232 138 L C 1.310 178.304 176.870 0.207 0.000 1.150 138 L CA 0.407 55.333 54.840 0.144 0.000 0.917 138 L CB -0.259 41.917 42.059 0.196 0.000 1.104 138 L HN 0.428 nan 8.230 nan 0.000 0.445 139 G N -1.232 107.665 108.800 0.162 0.000 2.136 139 G HA2 -0.347 3.692 3.960 0.132 0.000 0.242 139 G HA3 -0.347 3.692 3.960 0.132 0.000 0.242 139 G C 0.382 175.351 174.900 0.114 0.000 0.989 139 G CA 0.083 45.242 45.100 0.098 0.000 0.682 139 G HN 0.302 nan 8.290 nan 0.000 0.522 140 Y N 0.202 120.487 120.300 -0.024 0.000 2.457 140 Y HA 0.209 4.843 4.550 0.140 0.000 0.292 140 Y C 1.663 177.551 175.900 -0.020 0.000 1.125 140 Y CA 0.398 58.481 58.100 -0.028 0.000 1.254 140 Y CB 0.195 38.633 38.460 -0.037 0.000 1.012 140 Y HN 0.413 nan 8.280 nan 0.000 0.555 141 D N 0.572 121.055 120.400 0.137 0.000 2.737 141 D HA -0.237 4.482 4.640 0.132 0.000 0.238 141 D C -0.505 175.835 176.300 0.067 0.000 1.157 141 D CA 0.276 54.320 54.000 0.073 0.000 0.694 141 D CB -1.363 39.461 40.800 0.041 0.000 1.021 141 D HN 0.265 nan 8.370 nan 0.000 0.420 142 I N 1.328 121.940 120.570 0.070 0.000 2.598 142 I HA -0.052 4.197 4.170 0.132 0.000 0.284 142 I C 1.495 177.630 176.117 0.030 0.000 1.140 142 I CA 0.444 61.774 61.300 0.049 0.000 1.420 142 I CB 0.652 38.665 38.000 0.023 0.000 1.387 142 I HN -0.042 nan 8.210 nan 0.000 0.553 143 K N 7.204 127.619 120.400 0.025 0.000 3.010 143 K HA 0.359 4.758 4.320 0.132 0.000 0.211 143 K C -0.714 175.893 176.600 0.012 0.000 1.146 143 K CA -0.414 55.884 56.287 0.019 0.000 1.070 143 K CB 0.280 32.791 32.500 0.018 0.000 0.908 143 K HN 0.424 nan 8.250 nan 0.000 0.463 144 L N 1.792 123.016 121.223 0.003 0.000 2.276 144 L HA 0.181 4.600 4.340 0.132 0.000 0.286 144 L C 0.149 177.014 176.870 -0.008 0.000 1.061 144 L CA -0.275 54.558 54.840 -0.012 0.000 0.807 144 L CB 0.883 42.921 42.059 -0.035 0.000 1.177 144 L HN 0.083 nan 8.230 nan 0.000 0.429 145 D N 4.192 124.590 120.400 -0.003 0.000 2.349 145 D HA 0.028 4.747 4.640 0.132 0.000 0.266 145 D C 0.818 177.107 176.300 -0.019 0.000 1.293 145 D CA 0.391 54.401 54.000 0.016 0.000 0.926 145 D CB 0.788 41.603 40.800 0.026 0.000 1.090 145 D HN 0.466 nan 8.370 nan 0.000 0.502 146 L N 3.015 124.232 121.223 -0.011 0.000 2.446 146 L HA 0.143 4.562 4.340 0.132 0.000 0.219 146 L C 0.343 176.977 176.870 -0.394 0.000 1.116 146 L CA 0.310 55.041 54.840 -0.181 0.000 0.844 146 L CB -0.045 41.927 42.059 -0.145 0.000 0.970 146 L HN 0.258 nan 8.230 nan 0.000 0.457 147 F N 0.000 119.987 119.950 0.062 0.000 2.286 147 F HA 0.000 4.576 4.527 0.082 0.000 0.279 147 F CA 0.000 58.051 58.000 0.086 0.000 1.383 147 F CB 0.000 39.053 39.000 0.089 0.000 1.145 147 F HN 0.000 nan 8.300 nan 0.000 0.574