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 1qaq_1_A DATA FIRST_RESID 9 DATA SEQUENCE SQNFITSKHN IDKIMTNIRL NEHDNIFEIG SGKGHFTLEL VQRCNFVTAI DATA SEQUENCE EIDHKLCKTT ENKLVDHDNF QVLNKDILQF KFPKNQSYKI FGNIPYNIST DATA SEQUENCE DIIRKIVFDS IADEIYLIVE YGFAKRLLNT KRSLALFLMA EVDISILSMV DATA SEQUENCE PREYFHPKPK VNSSLIRLNR KKSRISHKDK QKYNYFVMKW VNKEYKKIFT DATA SEQUENCE KNQFNNSLKH AGIDDLNNIS FEQFLSLFNS YKLFNK 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.590 174.600 -0.017 0.000 1.055 9 S CA 0.000 58.201 58.200 0.001 0.000 1.107 9 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 10 Q N 3.237 123.038 119.800 0.002 0.000 2.257 10 Q HA 0.559 4.904 4.340 0.008 0.000 0.255 10 Q C -0.521 175.396 176.000 -0.138 0.000 0.920 10 Q CA -0.235 55.505 55.803 -0.104 0.000 0.927 10 Q CB 1.560 30.226 28.738 -0.120 0.000 1.229 10 Q HN 0.712 nan 8.270 nan 0.000 0.433 11 N N 0.738 119.292 118.700 -0.244 0.000 2.485 11 N HA 0.640 5.385 4.740 0.008 0.000 0.280 11 N C -0.994 174.327 175.510 -0.314 0.000 1.205 11 N CA -0.333 52.677 53.050 -0.066 0.000 0.959 11 N CB 0.972 39.494 38.487 0.059 0.000 1.206 11 N HN 0.316 nan 8.380 nan 0.000 0.545 12 F N -1.641 118.444 119.950 0.226 0.000 2.626 12 F HA 0.528 5.060 4.527 0.008 0.000 0.311 12 F C -0.415 175.412 175.800 0.045 0.000 1.088 12 F CA -0.992 57.092 58.000 0.139 0.000 0.949 12 F CB 2.027 41.042 39.000 0.026 0.000 1.322 12 F HN 0.207 nan 8.300 nan 0.000 0.461 13 I N 1.539 122.153 120.570 0.075 0.000 2.405 13 I HA 0.203 4.377 4.170 0.008 0.000 0.280 13 I C 0.274 176.169 176.117 -0.369 0.000 1.027 13 I CA -0.154 61.041 61.300 -0.175 0.000 1.161 13 I CB 1.570 39.418 38.000 -0.253 0.000 1.300 13 I HN 0.807 nan 8.210 nan 0.000 0.463 14 T N -0.426 113.892 114.554 -0.393 0.000 3.054 14 T HA 0.082 4.437 4.350 0.008 0.000 0.255 14 T C 0.723 175.290 174.700 -0.221 0.000 1.035 14 T CA -0.277 61.444 62.100 -0.631 0.000 0.941 14 T CB 0.260 68.751 68.868 -0.628 0.000 1.026 14 T HN 0.360 nan 8.240 nan 0.000 0.533 15 S N 1.412 116.987 115.700 -0.208 0.000 2.416 15 S HA 0.305 4.779 4.470 0.008 0.000 0.287 15 S C 1.280 175.788 174.600 -0.153 0.000 1.139 15 S CA -0.735 57.372 58.200 -0.154 0.000 1.058 15 S CB 0.920 64.004 63.200 -0.193 0.000 0.967 15 S HN 0.483 nan 8.310 nan 0.000 0.495 16 K N 3.397 123.747 120.400 -0.083 0.000 2.074 16 K HA -0.236 4.089 4.320 0.008 0.000 0.209 16 K C 1.697 178.236 176.600 -0.102 0.000 1.048 16 K CA 1.952 58.183 56.287 -0.094 0.000 0.926 16 K CB -0.350 32.114 32.500 -0.060 0.000 0.713 16 K HN 0.886 nan 8.250 nan 0.000 0.444 17 H N 0.644 119.621 119.070 -0.154 0.000 2.390 17 H HA -0.091 4.470 4.556 0.008 0.000 0.298 17 H C 1.450 176.664 175.328 -0.189 0.000 1.106 17 H CA 2.462 58.420 56.048 -0.151 0.000 1.297 17 H CB -0.122 29.550 29.762 -0.149 0.000 1.375 17 H HN 0.395 nan 8.280 nan 0.000 0.509 18 N N -0.817 117.663 118.700 -0.368 0.000 2.207 18 N HA -0.041 4.704 4.740 0.008 0.000 0.182 18 N C 1.881 177.237 175.510 -0.258 0.000 1.020 18 N CA 0.941 53.702 53.050 -0.482 0.000 0.858 18 N CB 0.150 38.196 38.487 -0.735 0.000 0.991 18 N HN 0.274 nan 8.380 nan 0.000 0.427 19 I N 1.582 121.990 120.570 -0.270 0.000 2.208 19 I HA -0.279 3.896 4.170 0.008 0.000 0.245 19 I C 1.515 177.553 176.117 -0.132 0.000 1.097 19 I CA 1.165 62.306 61.300 -0.265 0.000 1.363 19 I CB -0.280 37.476 38.000 -0.408 0.000 1.051 19 I HN 0.144 nan 8.210 nan 0.000 0.413 20 D N 1.037 121.341 120.400 -0.160 0.000 2.117 20 D HA -0.173 4.472 4.640 0.008 0.000 0.197 20 D C 2.140 178.377 176.300 -0.105 0.000 0.987 20 D CA 1.210 55.136 54.000 -0.124 0.000 0.829 20 D CB -0.234 40.491 40.800 -0.125 0.000 0.961 20 D HN 0.334 nan 8.370 nan 0.000 0.460 21 K N 0.289 120.600 120.400 -0.149 0.000 2.103 21 K HA -0.089 4.236 4.320 0.008 0.000 0.207 21 K C 2.275 178.883 176.600 0.013 0.000 1.048 21 K CA 0.757 56.997 56.287 -0.079 0.000 0.930 21 K CB -0.057 32.398 32.500 -0.075 0.000 0.716 21 K HN 0.218 nan 8.250 nan 0.000 0.444 22 I N 0.550 121.158 120.570 0.065 0.000 2.439 22 I HA -0.206 3.969 4.170 0.008 0.000 0.251 22 I C 2.206 178.357 176.117 0.056 0.000 1.139 22 I CA 0.622 61.996 61.300 0.125 0.000 1.438 22 I CB -0.169 38.000 38.000 0.282 0.000 1.085 22 I HN 0.155 nan 8.210 nan 0.000 0.427 23 M N 0.020 119.630 119.600 0.016 0.000 2.213 23 M HA -0.146 4.339 4.480 0.008 0.000 0.263 23 M C 2.360 178.616 176.300 -0.074 0.000 1.062 23 M CA 1.554 56.815 55.300 -0.064 0.000 1.105 23 M CB -1.534 31.020 32.600 -0.076 0.000 1.385 23 M HN 0.184 nan 8.290 nan 0.000 0.417 24 T N 1.355 115.884 114.554 -0.042 0.000 2.737 24 T HA -0.176 4.179 4.350 0.008 0.000 0.269 24 T C 1.508 176.194 174.700 -0.024 0.000 1.040 24 T CA 1.667 63.749 62.100 -0.031 0.000 1.142 24 T CB -0.360 68.498 68.868 -0.017 0.000 0.861 24 T HN 0.551 nan 8.240 nan 0.000 0.456 25 N N -0.332 118.358 118.700 -0.017 0.000 2.424 25 N HA 0.194 4.938 4.740 0.008 0.000 0.178 25 N C -0.030 175.454 175.510 -0.044 0.000 1.060 25 N CA 0.020 53.073 53.050 0.005 0.000 0.901 25 N CB 0.345 38.859 38.487 0.045 0.000 0.979 25 N HN 0.344 nan 8.380 nan 0.000 0.451 26 I N 2.231 122.691 120.570 -0.183 0.000 2.301 26 I HA 0.149 4.324 4.170 0.008 0.000 0.292 26 I C -0.023 175.912 176.117 -0.303 0.000 1.046 26 I CA -0.446 60.547 61.300 -0.511 0.000 1.282 26 I CB 0.770 38.396 38.000 -0.624 0.000 1.409 26 I HN -0.093 nan 8.210 nan 0.000 0.484 27 R N 7.853 128.266 120.500 -0.146 0.000 3.235 27 R HA 0.444 4.789 4.340 0.008 0.000 0.232 27 R C -0.739 175.584 176.300 0.038 0.000 1.475 27 R CA -0.235 55.867 56.100 0.004 0.000 1.405 27 R CB -0.351 30.011 30.300 0.103 0.000 1.266 27 R HN 0.575 nan 8.270 nan 0.000 0.650 28 L N 2.231 123.430 121.223 -0.040 0.000 2.325 28 L HA 0.381 4.726 4.340 0.008 0.000 0.278 28 L C 0.432 177.297 176.870 -0.010 0.000 1.023 28 L CA -0.990 53.858 54.840 0.014 0.000 0.811 28 L CB 1.641 43.687 42.059 -0.021 0.000 1.249 28 L HN 0.414 nan 8.230 nan 0.000 0.431 29 N N -0.539 118.166 118.700 0.010 0.000 2.592 29 N HA 0.174 4.919 4.740 0.008 0.000 0.292 29 N C 0.471 175.937 175.510 -0.074 0.000 1.260 29 N CA -0.830 52.199 53.050 -0.035 0.000 0.910 29 N CB 0.520 38.994 38.487 -0.020 0.000 1.257 29 N HN 0.631 nan 8.380 nan 0.000 0.569 30 E N -1.583 118.506 120.200 -0.185 0.000 2.265 30 E HA -0.248 4.107 4.350 0.008 0.000 0.196 30 E C 0.263 176.728 176.600 -0.226 0.000 0.996 30 E CA 1.194 57.442 56.400 -0.253 0.000 0.832 30 E CB -0.436 29.032 29.700 -0.386 0.000 0.756 30 E HN 0.574 nan 8.360 nan 0.000 0.491 31 H N 0.547 119.646 119.070 0.048 0.000 2.575 31 H HA 0.208 4.768 4.556 0.008 0.000 0.267 31 H C -0.172 175.200 175.328 0.074 0.000 0.966 31 H CA -0.010 56.073 56.048 0.057 0.000 1.165 31 H CB 0.166 29.956 29.762 0.048 0.000 1.433 31 H HN 0.168 nan 8.280 nan 0.000 0.544 32 D N 1.405 121.900 120.400 0.158 0.000 2.302 32 D HA 0.084 4.729 4.640 0.008 0.000 0.248 32 D C 0.288 176.682 176.300 0.157 0.000 1.094 32 D CA -0.037 54.056 54.000 0.154 0.000 0.897 32 D CB 1.264 42.147 40.800 0.138 0.000 1.200 32 D HN 0.189 nan 8.370 nan 0.000 0.429 33 N N 1.559 120.368 118.700 0.183 0.000 2.455 33 N HA 0.260 5.005 4.740 0.008 0.000 0.280 33 N C -0.518 175.087 175.510 0.158 0.000 1.055 33 N CA -0.554 52.599 53.050 0.172 0.000 0.961 33 N CB 1.343 39.921 38.487 0.151 0.000 1.121 33 N HN 0.219 nan 8.380 nan 0.000 0.476 34 I N 2.691 123.302 120.570 0.068 0.000 2.569 34 I HA 0.391 4.565 4.170 0.008 0.000 0.296 34 I C -0.694 175.375 176.117 -0.080 0.000 1.028 34 I CA -0.531 60.821 61.300 0.087 0.000 1.082 34 I CB 1.183 39.245 38.000 0.102 0.000 1.264 34 I HN 0.358 nan 8.210 nan 0.000 0.429 35 F N 3.445 123.532 119.950 0.228 0.000 2.402 35 F HA 0.366 4.897 4.527 0.008 0.000 0.355 35 F C 0.699 176.591 175.800 0.154 0.000 1.123 35 F CA -0.534 57.555 58.000 0.148 0.000 1.021 35 F CB 1.279 40.390 39.000 0.184 0.000 1.160 35 F HN 0.419 nan 8.300 nan 0.000 0.451 36 E N 4.256 124.601 120.200 0.242 0.000 2.191 36 E HA 0.464 4.819 4.350 0.008 0.000 0.278 36 E C -0.905 175.783 176.600 0.146 0.000 0.972 36 E CA -0.596 55.948 56.400 0.239 0.000 0.804 36 E CB 1.145 30.987 29.700 0.236 0.000 1.110 36 E HN 0.552 nan 8.360 nan 0.000 0.394 37 I N 3.749 124.378 120.570 0.098 0.000 2.287 37 I HA 0.295 4.470 4.170 0.008 0.000 0.290 37 I C 0.334 176.467 176.117 0.028 0.000 1.069 37 I CA -0.126 61.194 61.300 0.033 0.000 1.237 37 I CB 0.900 38.901 38.000 0.002 0.000 1.418 37 I HN 0.803 nan 8.210 nan 0.000 0.481 38 G N 3.969 112.794 108.800 0.042 0.000 2.828 38 G HA2 -0.206 3.759 3.960 0.008 0.000 0.262 38 G HA3 -0.206 3.759 3.960 0.008 0.000 0.262 38 G C 0.514 175.488 174.900 0.122 0.000 1.033 38 G CA 0.023 45.158 45.100 0.059 0.000 1.248 38 G HN 0.642 nan 8.290 nan 0.000 0.551 39 S N 0.620 116.401 115.700 0.135 0.000 2.382 39 S HA 0.264 4.739 4.470 0.008 0.000 0.228 39 S C 2.595 177.340 174.600 0.241 0.000 1.027 39 S CA 1.505 59.809 58.200 0.173 0.000 0.991 39 S CB -0.446 62.825 63.200 0.118 0.000 0.823 39 S HN 2.594 nan 8.310 nan 0.000 0.469 40 G N 2.543 111.496 108.800 0.255 0.000 2.556 40 G HA2 -0.333 3.632 3.960 0.008 0.000 0.283 40 G HA3 -0.333 3.632 3.960 0.008 0.000 0.283 40 G C 0.475 175.612 174.900 0.395 0.000 1.177 40 G CA 0.440 45.823 45.100 0.471 0.000 0.978 40 G HN 0.292 nan 8.290 nan 0.000 0.554 41 K N 2.356 123.022 120.400 0.442 0.000 2.504 41 K HA 0.217 4.542 4.320 0.008 0.000 0.195 41 K C 1.967 178.656 176.600 0.149 0.000 1.036 41 K CA 1.546 57.975 56.287 0.237 0.000 0.984 41 K CB -0.336 32.346 32.500 0.304 0.000 0.788 41 K HN 2.141 nan 8.250 nan 0.000 0.488 42 G N 1.163 110.077 108.800 0.190 0.000 2.157 42 G HA2 -0.297 3.668 3.960 0.008 0.000 0.239 42 G HA3 -0.297 3.668 3.960 0.008 0.000 0.239 42 G C 0.574 175.440 174.900 -0.058 0.000 0.982 42 G CA 0.590 45.704 45.100 0.024 0.000 0.650 42 G HN 0.380 nan 8.290 nan 0.000 0.527 43 H N -0.647 118.407 119.070 -0.027 0.000 2.290 43 H HA 0.063 4.624 4.556 0.008 0.000 0.298 43 H C 2.266 177.469 175.328 -0.209 0.000 1.087 43 H CA 2.287 58.246 56.048 -0.148 0.000 1.291 43 H CB -0.344 29.291 29.762 -0.213 0.000 1.369 43 H HN 0.463 nan 8.280 nan 0.000 0.492 44 F N 0.133 120.116 119.950 0.055 0.000 2.259 44 F HA -0.119 4.412 4.527 0.008 0.000 0.298 44 F C 2.470 178.153 175.800 -0.194 0.000 1.088 44 F CA 1.230 59.160 58.000 -0.116 0.000 1.358 44 F CB -0.588 38.344 39.000 -0.113 0.000 1.040 44 F HN 0.083 nan 8.300 nan 0.000 0.505 45 T N 1.144 115.727 114.554 0.048 0.000 2.746 45 T HA -0.186 4.169 4.350 0.008 0.000 0.267 45 T C 2.231 176.791 174.700 -0.233 0.000 1.039 45 T CA 1.031 63.075 62.100 -0.094 0.000 1.142 45 T CB -0.510 68.293 68.868 -0.108 0.000 0.866 45 T HN 0.149 nan 8.240 nan 0.000 0.444 46 L N 1.227 122.303 121.223 -0.245 0.000 2.079 46 L HA -0.118 4.226 4.340 0.008 0.000 0.210 46 L C 2.189 178.876 176.870 -0.306 0.000 1.081 46 L CA 1.990 56.643 54.840 -0.312 0.000 0.752 46 L CB -0.623 41.278 42.059 -0.263 0.000 0.896 46 L HN 0.220 nan 8.230 nan 0.000 0.433 47 E N -0.069 119.995 120.200 -0.228 0.000 2.076 47 E HA -0.112 4.242 4.350 0.008 0.000 0.190 47 E C 2.368 178.841 176.600 -0.212 0.000 0.979 47 E CA 0.668 56.947 56.400 -0.202 0.000 0.807 47 E CB -0.264 29.340 29.700 -0.159 0.000 0.761 47 E HN 0.499 nan 8.360 nan 0.000 0.454 48 L N 1.132 122.227 121.223 -0.215 0.000 2.012 48 L HA -0.188 4.157 4.340 0.008 0.000 0.210 48 L C 2.703 179.453 176.870 -0.200 0.000 1.073 48 L CA 1.509 56.231 54.840 -0.197 0.000 0.748 48 L CB -1.035 40.917 42.059 -0.178 0.000 0.891 48 L HN 0.066 nan 8.230 nan 0.000 0.431 49 V N -2.575 117.174 119.914 -0.276 0.000 2.380 49 V HA -0.323 3.802 4.120 0.008 0.000 0.251 49 V C 2.155 178.095 176.094 -0.257 0.000 1.063 49 V CA 1.802 63.923 62.300 -0.299 0.000 1.055 49 V CB -0.947 30.593 31.823 -0.472 0.000 0.657 49 V HN 0.531 nan 8.190 nan 0.000 0.455 50 Q N 0.039 119.662 119.800 -0.296 0.000 2.123 50 Q HA -0.117 4.228 4.340 0.008 0.000 0.199 50 Q C 2.485 178.419 176.000 -0.110 0.000 0.966 50 Q CA 1.585 57.286 55.803 -0.170 0.000 0.845 50 Q CB -0.236 28.414 28.738 -0.147 0.000 0.907 50 Q HN 0.596 nan 8.270 nan 0.000 0.439 51 R N 0.196 120.619 120.500 -0.127 0.000 2.073 51 R HA -0.017 4.328 4.340 0.008 0.000 0.229 51 R C 0.313 176.562 176.300 -0.084 0.000 1.120 51 R CA 1.080 57.117 56.100 -0.104 0.000 0.967 51 R CB -0.248 29.979 30.300 -0.121 0.000 0.862 51 R HN 0.199 nan 8.270 nan 0.000 0.436 52 C N -0.651 118.604 119.300 -0.075 0.000 2.451 52 C HA 0.356 4.821 4.460 0.008 0.000 0.391 52 C C 1.608 176.601 174.990 0.004 0.000 1.286 52 C CA -0.908 58.092 59.018 -0.031 0.000 1.935 52 C CB 1.291 29.026 27.740 -0.010 0.000 2.188 52 C HN 0.582 nan 8.230 nan 0.000 0.523 53 N N -0.287 118.451 118.700 0.064 0.000 2.171 53 N HA -0.039 4.705 4.740 0.008 0.000 0.184 53 N C -0.260 175.379 175.510 0.214 0.000 1.021 53 N CA 1.421 54.550 53.050 0.132 0.000 0.854 53 N CB 0.159 38.750 38.487 0.173 0.000 0.994 53 N HN 0.668 nan 8.380 nan 0.000 0.426 54 F N 0.101 120.058 119.950 0.011 0.000 2.654 54 F HA 0.381 4.912 4.527 0.008 0.000 0.314 54 F C -1.721 174.057 175.800 -0.038 0.000 1.116 54 F CA -0.792 57.208 58.000 0.001 0.000 1.017 54 F CB 1.229 40.223 39.000 -0.009 0.000 1.285 54 F HN -0.338 nan 8.300 nan 0.000 0.448 55 V N 4.024 123.598 119.914 -0.566 0.000 2.444 55 V HA 0.462 4.587 4.120 0.008 0.000 0.294 55 V C -0.504 175.367 176.094 -0.371 0.000 1.022 55 V CA -0.572 61.538 62.300 -0.316 0.000 0.850 55 V CB 1.855 33.558 31.823 -0.200 0.000 0.992 55 V HN 0.811 nan 8.190 nan 0.000 0.426 56 T N 4.945 119.391 114.554 -0.180 0.000 2.853 56 T HA 0.545 4.900 4.350 0.008 0.000 0.317 56 T C 0.274 174.977 174.700 0.005 0.000 1.059 56 T CA -0.130 61.944 62.100 -0.044 0.000 0.954 56 T CB 0.906 69.736 68.868 -0.064 0.000 0.994 56 T HN 0.866 nan 8.240 nan 0.000 0.479 57 A N 4.521 127.365 122.820 0.040 0.000 2.362 57 A HA 0.623 4.948 4.320 0.008 0.000 0.276 57 A C 0.094 177.684 177.584 0.010 0.000 1.153 57 A CA -0.453 51.614 52.037 0.051 0.000 0.813 57 A CB -0.086 18.962 19.000 0.079 0.000 1.081 57 A HN 0.885 nan 8.150 nan 0.000 0.507 58 I N 2.441 122.988 120.570 -0.037 0.000 2.371 58 I HA 0.290 4.465 4.170 0.008 0.000 0.282 58 I C -0.263 175.833 176.117 -0.035 0.000 1.031 58 I CA -0.252 60.975 61.300 -0.122 0.000 1.180 58 I CB 1.299 39.088 38.000 -0.353 0.000 1.336 58 I HN 0.725 nan 8.210 nan 0.000 0.467 59 E N 5.788 125.994 120.200 0.010 0.000 2.176 59 E HA 0.330 4.685 4.350 0.008 0.000 0.267 59 E C 0.147 176.779 176.600 0.052 0.000 0.893 59 E CA -0.437 55.989 56.400 0.043 0.000 0.761 59 E CB 1.853 31.596 29.700 0.071 0.000 1.133 59 E HN 0.600 nan 8.360 nan 0.000 0.409 60 I N 2.649 123.250 120.570 0.052 0.000 2.233 60 I HA -0.059 4.116 4.170 0.008 0.000 0.243 60 I C 0.493 176.662 176.117 0.087 0.000 1.093 60 I CA 0.691 62.028 61.300 0.061 0.000 1.380 60 I CB 0.219 38.248 38.000 0.048 0.000 1.067 60 I HN 0.602 nan 8.210 nan 0.000 0.413 61 D N 0.485 120.941 120.400 0.094 0.000 2.417 61 D HA -0.144 4.501 4.640 0.008 0.000 0.250 61 D C 1.268 177.650 176.300 0.137 0.000 1.166 61 D CA 0.281 54.353 54.000 0.121 0.000 0.881 61 D CB 0.631 41.502 40.800 0.118 0.000 1.164 61 D HN 0.402 nan 8.370 nan 0.000 0.467 62 H N 5.055 124.160 119.070 0.057 0.000 2.395 62 H HA -0.081 4.480 4.556 0.008 0.000 0.299 62 H C 1.431 176.793 175.328 0.057 0.000 1.070 62 H CA 1.391 57.471 56.048 0.054 0.000 1.356 62 H CB 0.193 29.981 29.762 0.044 0.000 1.401 62 H HN 0.462 nan 8.280 nan 0.000 0.524 63 K N 0.768 120.956 120.400 -0.353 0.000 2.148 63 K HA -0.032 4.293 4.320 0.008 0.000 0.204 63 K C 2.452 178.964 176.600 -0.148 0.000 1.050 63 K CA 0.906 56.972 56.287 -0.368 0.000 0.942 63 K CB 0.036 32.471 32.500 -0.107 0.000 0.724 63 K HN 0.301 nan 8.250 nan 0.000 0.446 64 L N 0.376 121.584 121.223 -0.027 0.000 2.217 64 L HA -0.175 4.170 4.340 0.008 0.000 0.211 64 L C 2.481 179.370 176.870 0.032 0.000 1.107 64 L CA 0.540 55.408 54.840 0.046 0.000 0.783 64 L CB -0.314 41.830 42.059 0.140 0.000 0.919 64 L HN 0.335 nan 8.230 nan 0.000 0.442 65 C N -0.248 119.057 119.300 0.009 0.000 2.422 65 C HA -0.151 4.313 4.460 0.008 0.000 0.279 65 C C 2.846 177.843 174.990 0.012 0.000 1.305 65 C CA 0.695 59.732 59.018 0.031 0.000 1.757 65 C CB -0.505 27.262 27.740 0.044 0.000 1.962 65 C HN 0.408 nan 8.230 nan 0.000 0.499 66 K N 1.330 121.698 120.400 -0.054 0.000 2.001 66 K HA -0.092 4.233 4.320 0.008 0.000 0.208 66 K C 1.964 178.552 176.600 -0.019 0.000 1.048 66 K CA 2.053 58.312 56.287 -0.047 0.000 0.932 66 K CB -0.942 31.491 32.500 -0.112 0.000 0.715 66 K HN 0.389 nan 8.250 nan 0.000 0.437 67 T N 0.252 114.789 114.554 -0.028 0.000 2.720 67 T HA -0.138 4.217 4.350 0.008 0.000 0.268 67 T C 1.690 176.380 174.700 -0.018 0.000 1.037 67 T CA 1.998 64.085 62.100 -0.022 0.000 1.144 67 T CB -0.603 68.256 68.868 -0.016 0.000 0.864 67 T HN 0.367 nan 8.240 nan 0.000 0.444 68 T N 1.827 116.384 114.554 0.006 0.000 2.746 68 T HA -0.095 4.260 4.350 0.008 0.000 0.267 68 T C 1.944 176.626 174.700 -0.031 0.000 1.039 68 T CA 1.199 63.293 62.100 -0.011 0.000 1.142 68 T CB -0.239 68.649 68.868 0.034 0.000 0.866 68 T HN 0.533 nan 8.240 nan 0.000 0.444 69 E N 0.905 121.134 120.200 0.048 0.000 2.106 69 E HA -0.082 4.273 4.350 0.008 0.000 0.192 69 E C 2.205 178.839 176.600 0.056 0.000 0.984 69 E CA 0.902 57.375 56.400 0.121 0.000 0.806 69 E CB -0.167 29.620 29.700 0.145 0.000 0.750 69 E HN 0.594 nan 8.360 nan 0.000 0.458 70 N N 0.656 119.362 118.700 0.010 0.000 2.120 70 N HA -0.190 4.555 4.740 0.008 0.000 0.188 70 N C 1.835 177.319 175.510 -0.042 0.000 1.024 70 N CA 0.834 53.878 53.050 -0.010 0.000 0.852 70 N CB -0.039 38.433 38.487 -0.024 0.000 1.003 70 N HN -0.083 nan 8.380 nan 0.000 0.424 71 K N 1.207 121.558 120.400 -0.081 0.000 2.032 71 K HA -0.061 4.264 4.320 0.008 0.000 0.209 71 K C 0.906 177.424 176.600 -0.136 0.000 1.048 71 K CA 1.104 57.311 56.287 -0.133 0.000 0.927 71 K CB -0.104 32.285 32.500 -0.185 0.000 0.712 71 K HN 0.021 nan 8.250 nan 0.000 0.441 72 L N 0.843 121.952 121.223 -0.189 0.000 2.672 72 L HA 0.105 4.450 4.340 0.008 0.000 0.236 72 L C 1.411 178.273 176.870 -0.014 0.000 1.186 72 L CA 0.426 55.110 54.840 -0.261 0.000 0.977 72 L CB -0.204 41.265 42.059 -0.983 0.000 1.203 72 L HN 0.053 nan 8.230 nan 0.000 0.448 73 V N 0.100 120.027 119.914 0.022 0.000 2.231 73 V HA -0.291 3.833 4.120 0.008 0.000 0.250 73 V C 1.538 177.646 176.094 0.024 0.000 1.058 73 V CA 2.115 64.447 62.300 0.053 0.000 1.022 73 V CB -0.075 31.752 31.823 0.007 0.000 0.640 73 V HN 0.503 nan 8.190 nan 0.000 0.445 74 D N -0.615 119.734 120.400 -0.084 0.000 2.395 74 D HA 0.091 4.736 4.640 0.008 0.000 0.250 74 D C 0.125 176.151 176.300 -0.458 0.000 1.203 74 D CA 0.372 54.229 54.000 -0.239 0.000 0.872 74 D CB -0.387 40.224 40.800 -0.315 0.000 0.941 74 D HN 0.618 nan 8.370 nan 0.000 0.504 75 H N -0.734 118.370 119.070 0.056 0.000 2.928 75 H HA 0.221 4.782 4.556 0.008 0.000 0.371 75 H C 0.310 175.794 175.328 0.260 0.000 1.186 75 H CA -0.505 55.600 56.048 0.095 0.000 1.134 75 H CB 2.151 31.900 29.762 -0.022 0.000 1.824 75 H HN -0.077 nan 8.280 nan 0.000 0.554 76 D N -0.504 120.101 120.400 0.342 0.000 2.415 76 D HA -0.058 4.587 4.640 0.008 0.000 0.269 76 D C 0.498 176.896 176.300 0.162 0.000 1.099 76 D CA 0.100 54.229 54.000 0.216 0.000 0.865 76 D CB 0.723 41.593 40.800 0.118 0.000 1.359 76 D HN 0.640 nan 8.370 nan 0.000 0.506 77 N N 1.197 120.010 118.700 0.189 0.000 3.105 77 N HA 0.111 4.855 4.740 0.008 0.000 0.309 77 N C -0.443 174.814 175.510 -0.421 0.000 1.291 77 N CA -0.134 52.946 53.050 0.050 0.000 1.153 77 N CB -0.601 37.949 38.487 0.105 0.000 1.447 77 N HN 0.042 nan 8.380 nan 0.000 0.555 78 F N -1.467 118.077 119.950 -0.677 0.000 2.741 78 F HA 0.452 4.984 4.527 0.008 0.000 0.313 78 F C -1.977 173.575 175.800 -0.414 0.000 1.153 78 F CA -1.337 56.133 58.000 -0.884 0.000 0.931 78 F CB 1.172 39.900 39.000 -0.453 0.000 1.335 78 F HN 0.178 nan 8.300 nan 0.000 0.460 79 Q N 0.803 120.384 119.800 -0.365 0.000 2.391 79 Q HA 0.739 5.084 4.340 0.008 0.000 0.279 79 Q C -2.424 173.602 176.000 0.043 0.000 1.028 79 Q CA -1.232 54.441 55.803 -0.215 0.000 0.836 79 Q CB 2.740 31.504 28.738 0.043 0.000 1.414 79 Q HN 0.701 nan 8.270 nan 0.000 0.397 80 V N 2.945 122.898 119.914 0.064 0.000 2.284 80 V HA 0.300 4.425 4.120 0.008 0.000 0.274 80 V C -0.939 175.205 176.094 0.084 0.000 1.023 80 V CA -0.633 61.738 62.300 0.119 0.000 0.808 80 V CB 0.896 32.823 31.823 0.173 0.000 1.035 80 V HN 0.644 nan 8.190 nan 0.000 0.445 81 L N 4.030 125.299 121.223 0.076 0.000 2.281 81 L HA 0.374 4.719 4.340 0.008 0.000 0.285 81 L C 0.738 177.649 176.870 0.067 0.000 1.074 81 L CA 0.058 54.948 54.840 0.083 0.000 0.817 81 L CB 0.556 42.685 42.059 0.116 0.000 1.168 81 L HN 0.616 nan 8.230 nan 0.000 0.434 82 N N 3.711 122.461 118.700 0.084 0.000 3.124 82 N HA 0.120 4.865 4.740 0.008 0.000 0.284 82 N C -0.631 174.929 175.510 0.084 0.000 1.209 82 N CA 0.012 53.115 53.050 0.087 0.000 1.149 82 N CB -0.080 38.473 38.487 0.111 0.000 1.434 82 N HN 0.302 nan 8.380 nan 0.000 0.529 83 K N 0.090 120.533 120.400 0.071 0.000 2.378 83 K HA 0.285 4.610 4.320 0.008 0.000 0.244 83 K C -1.108 175.528 176.600 0.060 0.000 1.039 83 K CA -0.758 55.581 56.287 0.087 0.000 0.863 83 K CB 0.753 33.351 32.500 0.164 0.000 1.326 83 K HN 0.254 nan 8.250 nan 0.000 0.460 84 D N 1.278 121.723 120.400 0.076 0.000 2.274 84 D HA 0.086 4.731 4.640 0.008 0.000 0.239 84 D C 1.001 177.347 176.300 0.075 0.000 1.104 84 D CA -0.509 53.528 54.000 0.061 0.000 0.840 84 D CB 0.974 41.810 40.800 0.060 0.000 1.100 84 D HN 0.359 nan 8.370 nan 0.000 0.477 85 I N 4.812 125.408 120.570 0.043 0.000 2.185 85 I HA -0.291 3.883 4.170 0.008 0.000 0.246 85 I C 1.877 178.085 176.117 0.153 0.000 1.088 85 I CA 1.576 62.914 61.300 0.064 0.000 1.347 85 I CB -0.087 37.947 38.000 0.057 0.000 1.041 85 I HN 0.597 nan 8.210 nan 0.000 0.415 86 L N -0.372 120.920 121.223 0.115 0.000 2.191 86 L HA -0.175 4.170 4.340 0.008 0.000 0.212 86 L C 1.936 178.882 176.870 0.127 0.000 1.103 86 L CA 0.843 55.754 54.840 0.119 0.000 0.769 86 L CB -0.638 41.468 42.059 0.078 0.000 0.908 86 L HN 0.347 nan 8.230 nan 0.000 0.438 87 Q N -1.031 118.841 119.800 0.120 0.000 2.282 87 Q HA 0.135 4.480 4.340 0.008 0.000 0.206 87 Q C 0.192 176.249 176.000 0.095 0.000 0.878 87 Q CA -0.097 55.763 55.803 0.093 0.000 0.944 87 Q CB 0.170 28.949 28.738 0.068 0.000 1.100 87 Q HN 0.215 nan 8.270 nan 0.000 0.509 88 F N 2.273 122.188 119.950 -0.060 0.000 2.518 88 F HA 0.070 4.601 4.527 0.008 0.000 0.359 88 F C 0.265 175.959 175.800 -0.177 0.000 1.118 88 F CA 0.070 57.946 58.000 -0.207 0.000 1.287 88 F CB 0.610 39.334 39.000 -0.460 0.000 1.132 88 F HN -0.306 nan 8.300 nan 0.000 0.587 89 K N 6.718 126.566 120.400 -0.919 0.000 2.334 89 K HA 0.274 4.598 4.320 0.008 0.000 0.265 89 K C -1.090 175.051 176.600 -0.765 0.000 1.039 89 K CA -0.477 55.489 56.287 -0.535 0.000 0.920 89 K CB 0.745 33.023 32.500 -0.370 0.000 1.160 89 K HN 0.337 nan 8.250 nan 0.000 0.451 90 F N 2.769 122.493 119.950 -0.376 0.000 2.378 90 F HA 0.270 4.802 4.527 0.009 0.000 0.319 90 F C -1.558 174.114 175.800 -0.212 0.000 1.155 90 F CA -2.330 55.451 58.000 -0.365 0.000 1.157 90 F CB -0.159 38.677 39.000 -0.273 0.000 1.252 90 F HN 0.343 nan 8.300 nan 0.000 0.550 91 P HA 0.115 nan 4.420 nan 0.000 0.269 91 P C -0.524 176.939 177.300 0.272 0.000 1.209 91 P CA -0.066 63.117 63.100 0.139 0.000 0.776 91 P CB 0.539 32.358 31.700 0.198 0.000 0.876 92 K N 1.433 121.940 120.400 0.178 0.000 2.438 92 K HA 0.216 4.541 4.320 0.008 0.000 0.205 92 K C 0.252 176.928 176.600 0.125 0.000 1.033 92 K CA 0.109 56.486 56.287 0.149 0.000 1.089 92 K CB 0.311 32.862 32.500 0.084 0.000 0.857 92 K HN 0.293 nan 8.250 nan 0.000 0.522 93 N N 1.299 120.091 118.700 0.153 0.000 2.471 93 N HA 0.034 4.779 4.740 0.008 0.000 0.270 93 N C -1.373 174.222 175.510 0.141 0.000 1.490 93 N CA 0.113 53.231 53.050 0.113 0.000 0.850 93 N CB 1.120 39.654 38.487 0.078 0.000 1.411 93 N HN 0.198 nan 8.380 nan 0.000 0.488 94 Q N -0.114 119.821 119.800 0.224 0.000 2.456 94 Q HA 0.442 4.787 4.340 0.008 0.000 0.284 94 Q C -1.335 174.808 176.000 0.239 0.000 1.061 94 Q CA -0.441 55.519 55.803 0.262 0.000 0.799 94 Q CB 1.728 30.684 28.738 0.364 0.000 1.445 94 Q HN -0.073 nan 8.270 nan 0.000 0.411 95 S N 2.691 118.496 115.700 0.176 0.000 2.422 95 S HA 0.541 5.016 4.470 0.008 0.000 0.298 95 S C -1.427 173.288 174.600 0.192 0.000 1.118 95 S CA -0.392 57.842 58.200 0.057 0.000 1.083 95 S CB -0.013 63.215 63.200 0.048 0.000 0.971 95 S HN 0.452 nan 8.310 nan 0.000 0.478 96 Y N 0.385 120.799 120.300 0.190 0.000 2.597 96 Y HA 0.750 5.305 4.550 0.008 0.000 0.340 96 Y C -0.831 175.209 175.900 0.234 0.000 1.097 96 Y CA -1.434 56.818 58.100 0.252 0.000 1.037 96 Y CB 1.065 39.795 38.460 0.450 0.000 1.305 96 Y HN 0.282 nan 8.280 nan 0.000 0.463 97 K N 1.939 122.589 120.400 0.417 0.000 2.306 97 K HA 0.781 5.106 4.320 0.008 0.000 0.236 97 K C -1.415 175.449 176.600 0.440 0.000 1.013 97 K CA -0.905 55.572 56.287 0.317 0.000 0.857 97 K CB 2.730 35.379 32.500 0.249 0.000 1.214 97 K HN 0.695 nan 8.250 nan 0.000 0.449 98 I N 1.120 121.899 120.570 0.349 0.000 2.689 98 I HA 0.453 4.628 4.170 0.008 0.000 0.299 98 I C -1.207 175.112 176.117 0.336 0.000 1.059 98 I CA -0.951 60.565 61.300 0.360 0.000 1.055 98 I CB 1.650 39.815 38.000 0.275 0.000 1.243 98 I HN 0.506 nan 8.210 nan 0.000 0.425 99 F N 3.203 123.257 119.950 0.172 0.000 2.599 99 F HA 0.884 5.416 4.527 0.008 0.000 0.311 99 F C -0.493 175.322 175.800 0.027 0.000 1.076 99 F CA -0.396 57.660 58.000 0.093 0.000 0.937 99 F CB 2.437 41.447 39.000 0.017 0.000 1.282 99 F HN 0.438 nan 8.300 nan 0.000 0.460 100 G N 3.007 110.855 108.800 -1.587 0.000 2.657 100 G HA2 0.200 4.164 3.960 0.008 0.000 0.303 100 G HA3 0.200 4.164 3.960 0.008 0.000 0.303 100 G C -2.380 171.961 174.900 -0.932 0.000 1.457 100 G CA -0.991 43.529 45.100 -0.967 0.000 0.982 100 G HN 0.711 nan 8.290 nan 0.000 0.583 101 N N 2.158 120.520 118.700 -0.563 0.000 3.234 101 N HA 0.235 4.980 4.740 0.008 0.000 0.272 101 N C 0.664 176.112 175.510 -0.103 0.000 1.254 101 N CA -0.762 52.149 53.050 -0.233 0.000 1.087 101 N CB -0.072 38.443 38.487 0.046 0.000 1.356 101 N HN 0.698 nan 8.380 nan 0.000 0.511 102 I N -0.961 119.518 120.570 -0.151 0.000 2.662 102 I HA 0.587 4.761 4.170 0.008 0.000 0.291 102 I C -2.083 173.967 176.117 -0.112 0.000 1.046 102 I CA -2.055 59.173 61.300 -0.119 0.000 1.361 102 I CB 0.393 38.314 38.000 -0.131 0.000 1.429 102 I HN 0.106 nan 8.210 nan 0.000 0.558 103 P HA 0.031 nan 4.420 nan 0.000 0.269 103 P C -0.067 177.185 177.300 -0.080 0.000 1.209 103 P CA 0.056 63.102 63.100 -0.091 0.000 0.776 103 P CB 0.435 32.086 31.700 -0.080 0.000 0.876 104 Y N 3.287 123.448 120.300 -0.233 0.000 2.109 104 Y HA -0.295 4.260 4.550 0.009 0.000 0.285 104 Y C 2.136 177.903 175.900 -0.221 0.000 1.131 104 Y CA 1.297 59.229 58.100 -0.280 0.000 1.121 104 Y CB -0.238 38.093 38.460 -0.215 0.000 0.987 104 Y HN 0.403 nan 8.280 nan 0.000 0.495 105 N N 2.136 120.702 118.700 -0.223 0.000 2.133 105 N HA -0.271 4.474 4.740 0.008 0.000 0.193 105 N C 1.101 176.505 175.510 -0.176 0.000 1.012 105 N CA 2.392 55.265 53.050 -0.295 0.000 0.871 105 N CB -1.133 37.239 38.487 -0.192 0.000 1.011 105 N HN 0.735 nan 8.380 nan 0.000 0.435 106 I N -4.033 116.470 120.570 -0.112 0.000 3.856 106 I HA 0.357 4.532 4.170 0.008 0.000 0.330 106 I C 0.981 177.062 176.117 -0.059 0.000 1.546 106 I CA -0.548 60.713 61.300 -0.064 0.000 1.132 106 I CB 0.520 38.497 38.000 -0.039 0.000 1.157 106 I HN -0.208 nan 8.210 nan 0.000 0.440 107 S N 1.830 117.451 115.700 -0.131 0.000 2.359 107 S HA -0.186 4.289 4.470 0.008 0.000 0.223 107 S C 1.921 176.544 174.600 0.038 0.000 1.039 107 S CA 2.607 60.675 58.200 -0.219 0.000 1.042 107 S CB -0.432 62.245 63.200 -0.871 0.000 0.915 107 S HN 0.636 nan 8.310 nan 0.000 0.439 108 T N 2.254 116.927 114.554 0.198 0.000 2.665 108 T HA -0.141 4.214 4.350 0.008 0.000 0.268 108 T C 1.396 176.185 174.700 0.149 0.000 1.035 108 T CA 1.613 63.883 62.100 0.284 0.000 1.151 108 T CB -0.570 68.456 68.868 0.263 0.000 0.862 108 T HN 0.340 nan 8.240 nan 0.000 0.438 109 D N 0.592 121.047 120.400 0.091 0.000 2.178 109 D HA 0.043 4.688 4.640 0.008 0.000 0.202 109 D C 2.070 178.406 176.300 0.060 0.000 0.974 109 D CA 0.622 54.665 54.000 0.072 0.000 0.841 109 D CB -0.228 40.602 40.800 0.050 0.000 0.953 109 D HN 0.388 nan 8.370 nan 0.000 0.478 110 I N 0.604 121.197 120.570 0.040 0.000 2.233 110 I HA -0.147 4.028 4.170 0.008 0.000 0.243 110 I C 2.526 178.646 176.117 0.004 0.000 1.093 110 I CA 0.454 61.770 61.300 0.027 0.000 1.380 110 I CB -0.016 37.983 38.000 -0.002 0.000 1.067 110 I HN -0.072 nan 8.210 nan 0.000 0.413 111 I N 0.971 121.545 120.570 0.007 0.000 2.286 111 I HA -0.323 3.852 4.170 0.008 0.000 0.248 111 I C 2.755 178.793 176.117 -0.132 0.000 1.115 111 I CA 1.539 62.814 61.300 -0.041 0.000 1.392 111 I CB -0.113 37.912 38.000 0.041 0.000 1.065 111 I HN 0.171 nan 8.210 nan 0.000 0.418 112 R N 0.445 120.912 120.500 -0.054 0.000 2.075 112 R HA -0.218 4.127 4.340 0.008 0.000 0.232 112 R C 2.303 178.582 176.300 -0.035 0.000 1.126 112 R CA 1.578 57.642 56.100 -0.060 0.000 0.963 112 R CB -0.332 30.075 30.300 0.179 0.000 0.858 112 R HN 0.187 nan 8.270 nan 0.000 0.435 113 K N 1.936 122.348 120.400 0.020 0.000 2.009 113 K HA -0.141 4.184 4.320 0.008 0.000 0.210 113 K C 1.884 178.444 176.600 -0.067 0.000 1.049 113 K CA 1.750 58.065 56.287 0.045 0.000 0.929 113 K CB -0.405 32.156 32.500 0.101 0.000 0.714 113 K HN 0.357 nan 8.250 nan 0.000 0.440 114 I N -2.299 118.184 120.570 -0.144 0.000 2.676 114 I HA -0.043 4.132 4.170 0.008 0.000 0.259 114 I C 1.373 177.297 176.117 -0.320 0.000 1.194 114 I CA 0.731 61.846 61.300 -0.309 0.000 1.473 114 I CB -0.047 37.822 38.000 -0.218 0.000 1.096 114 I HN -0.112 nan 8.210 nan 0.000 0.443 115 V N 0.314 120.013 119.914 -0.359 0.000 2.825 115 V HA 0.015 4.139 4.120 0.008 0.000 0.246 115 V C 1.843 177.693 176.094 -0.406 0.000 1.068 115 V CA 1.302 63.322 62.300 -0.466 0.000 1.088 115 V CB -0.423 30.976 31.823 -0.708 0.000 0.733 115 V HN 0.326 nan 8.190 nan 0.000 0.468 116 F N -0.339 119.565 119.950 -0.077 0.000 2.678 116 F HA 0.282 4.814 4.527 0.008 0.000 0.291 116 F C 1.328 177.086 175.800 -0.070 0.000 1.123 116 F CA -0.005 57.955 58.000 -0.067 0.000 1.395 116 F CB 0.005 38.974 39.000 -0.052 0.000 1.121 116 F HN 0.169 nan 8.300 nan 0.000 0.592 117 D N 0.070 120.514 120.400 0.073 0.000 2.772 117 D HA 0.249 4.894 4.640 0.008 0.000 0.272 117 D C -0.337 175.924 176.300 -0.066 0.000 1.314 117 D CA 0.145 54.170 54.000 0.041 0.000 0.835 117 D CB 0.254 41.108 40.800 0.092 0.000 1.080 117 D HN 0.005 nan 8.370 nan 0.000 0.482 118 S N -0.386 115.226 115.700 -0.147 0.000 2.567 118 S HA 0.366 4.841 4.470 0.008 0.000 0.270 118 S C -0.446 174.088 174.600 -0.111 0.000 1.152 118 S CA -0.863 57.188 58.200 -0.248 0.000 0.835 118 S CB 0.594 63.330 63.200 -0.772 0.000 1.115 118 S HN 0.219 nan 8.310 nan 0.000 0.459 119 I N 0.789 121.342 120.570 -0.029 0.000 3.707 119 I HA 0.691 4.866 4.170 0.008 0.000 0.330 119 I C 0.499 176.377 176.117 -0.399 0.000 1.572 119 I CA -0.775 60.433 61.300 -0.153 0.000 1.104 119 I CB 0.232 38.181 38.000 -0.085 0.000 1.240 119 I HN 0.578 nan 8.210 nan 0.000 0.475 120 A N 2.246 124.810 122.820 -0.426 0.000 2.548 120 A HA 0.049 4.373 4.320 0.008 0.000 0.247 120 A C 1.024 178.447 177.584 -0.268 0.000 1.067 120 A CA 0.614 52.368 52.037 -0.472 0.000 0.757 120 A CB -0.119 18.857 19.000 -0.040 0.000 0.996 120 A HN 0.710 nan 8.150 nan 0.000 0.504 121 D N 1.226 121.486 120.400 -0.234 0.000 2.347 121 D HA 0.010 4.655 4.640 0.008 0.000 0.215 121 D C 0.462 176.696 176.300 -0.110 0.000 0.976 121 D CA 1.097 55.011 54.000 -0.143 0.000 0.884 121 D CB 0.260 40.996 40.800 -0.106 0.000 0.915 121 D HN 0.642 nan 8.370 nan 0.000 0.526 122 E N -0.184 119.963 120.200 -0.088 0.000 2.307 122 E HA 0.407 4.762 4.350 0.008 0.000 0.280 122 E C -1.497 175.047 176.600 -0.093 0.000 0.900 122 E CA -0.644 55.688 56.400 -0.114 0.000 0.790 122 E CB 1.385 31.040 29.700 -0.077 0.000 1.261 122 E HN 0.079 nan 8.360 nan 0.000 0.405 123 I N 4.192 124.647 120.570 -0.192 0.000 2.436 123 I HA 0.338 4.513 4.170 0.008 0.000 0.289 123 I C -1.205 174.768 176.117 -0.240 0.000 1.010 123 I CA -0.888 60.337 61.300 -0.125 0.000 1.098 123 I CB 1.182 39.114 38.000 -0.113 0.000 1.266 123 I HN 0.507 nan 8.210 nan 0.000 0.434 124 Y N 6.611 126.919 120.300 0.013 0.000 2.328 124 Y HA 0.637 5.192 4.550 0.008 0.000 0.337 124 Y C -0.295 175.489 175.900 -0.193 0.000 0.966 124 Y CA -0.460 57.639 58.100 -0.002 0.000 1.136 124 Y CB 1.467 40.027 38.460 0.167 0.000 1.170 124 Y HN 0.305 nan 8.280 nan 0.000 0.470 125 L N 4.558 125.749 121.223 -0.053 0.000 2.371 125 L HA 0.636 4.981 4.340 0.008 0.000 0.262 125 L C -0.884 175.903 176.870 -0.139 0.000 1.006 125 L CA -0.975 53.738 54.840 -0.212 0.000 0.818 125 L CB 2.717 44.695 42.059 -0.136 0.000 1.354 125 L HN 0.470 nan 8.230 nan 0.000 0.415 126 I N 2.814 123.269 120.570 -0.192 0.000 2.362 126 I HA 0.525 4.700 4.170 0.008 0.000 0.289 126 I C -0.316 175.783 176.117 -0.031 0.000 0.994 126 I CA -0.685 60.592 61.300 -0.038 0.000 1.158 126 I CB 1.821 39.839 38.000 0.030 0.000 1.315 126 I HN 0.346 nan 8.210 nan 0.000 0.451 127 V N 2.003 121.915 119.914 -0.004 0.000 3.156 127 V HA 0.544 4.669 4.120 0.008 0.000 0.310 127 V C -0.363 175.696 176.094 -0.058 0.000 1.234 127 V CA -1.032 61.217 62.300 -0.084 0.000 1.065 127 V CB 1.756 33.539 31.823 -0.067 0.000 1.088 127 V HN 0.629 nan 8.190 nan 0.000 0.451 128 E N 0.039 120.131 120.200 -0.180 0.000 2.384 128 E HA 0.114 4.468 4.350 0.008 0.000 0.266 128 E C 0.083 176.696 176.600 0.021 0.000 1.012 128 E CA 0.024 56.329 56.400 -0.157 0.000 0.901 128 E CB 0.756 30.203 29.700 -0.422 0.000 0.967 128 E HN 0.743 nan 8.360 nan 0.000 0.435 129 Y N 3.379 123.635 120.300 -0.073 0.000 2.096 129 Y HA -0.309 4.245 4.550 0.007 0.000 0.278 129 Y C 2.112 177.999 175.900 -0.022 0.000 1.192 129 Y CA 2.425 60.505 58.100 -0.034 0.000 1.143 129 Y CB -0.482 37.953 38.460 -0.041 0.000 0.963 129 Y HN 0.717 nan 8.280 nan 0.000 0.505 130 G N -1.265 107.588 108.800 0.088 0.000 2.414 130 G HA2 -0.332 3.633 3.960 0.008 0.000 0.215 130 G HA3 -0.332 3.633 3.960 0.008 0.000 0.215 130 G C 1.659 176.549 174.900 -0.017 0.000 1.188 130 G CA 0.722 45.828 45.100 0.010 0.000 0.783 130 G HN 0.508 nan 8.290 nan 0.000 0.537 131 F N 2.506 122.364 119.950 -0.153 0.000 2.202 131 F HA -0.027 4.505 4.527 0.009 0.000 0.301 131 F C 2.712 178.443 175.800 -0.117 0.000 1.082 131 F CA 1.314 59.241 58.000 -0.122 0.000 1.313 131 F CB -0.043 38.863 39.000 -0.158 0.000 1.024 131 F HN 0.228 nan 8.300 nan 0.000 0.495 132 A N 0.299 123.142 122.820 0.038 0.000 1.898 132 A HA -0.141 4.184 4.320 0.008 0.000 0.216 132 A C 2.261 179.729 177.584 -0.194 0.000 1.181 132 A CA 1.334 53.329 52.037 -0.071 0.000 0.620 132 A CB -0.529 18.417 19.000 -0.091 0.000 0.819 132 A HN 0.243 nan 8.150 nan 0.000 0.442 133 K N -0.019 120.239 120.400 -0.238 0.000 2.103 133 K HA -0.121 4.204 4.320 0.008 0.000 0.207 133 K C 2.046 178.532 176.600 -0.191 0.000 1.048 133 K CA 1.470 57.622 56.287 -0.225 0.000 0.930 133 K CB -0.318 32.052 32.500 -0.217 0.000 0.716 133 K HN 0.492 nan 8.250 nan 0.000 0.444 134 R N 0.223 120.589 120.500 -0.224 0.000 2.092 134 R HA -0.027 4.317 4.340 0.008 0.000 0.231 134 R C 2.139 178.273 176.300 -0.276 0.000 1.119 134 R CA 0.506 56.459 56.100 -0.246 0.000 0.970 134 R CB -0.238 29.882 30.300 -0.299 0.000 0.864 134 R HN -0.018 nan 8.270 nan 0.000 0.440 135 L N 0.457 121.480 121.223 -0.334 0.000 2.261 135 L HA -0.120 4.224 4.340 0.008 0.000 0.216 135 L C 1.636 178.389 176.870 -0.195 0.000 1.114 135 L CA 1.599 56.272 54.840 -0.278 0.000 0.777 135 L CB -0.199 41.709 42.059 -0.251 0.000 0.910 135 L HN 0.206 nan 8.230 nan 0.000 0.440 136 L N -1.799 119.322 121.223 -0.170 0.000 2.640 136 L HA 0.117 4.462 4.340 0.008 0.000 0.230 136 L C 0.739 177.548 176.870 -0.103 0.000 1.123 136 L CA -0.067 54.695 54.840 -0.129 0.000 0.900 136 L CB -0.196 41.795 42.059 -0.113 0.000 1.146 136 L HN 0.237 nan 8.230 nan 0.000 0.484 137 N N 0.728 119.359 118.700 -0.116 0.000 2.415 137 N HA -0.007 4.738 4.740 0.008 0.000 0.246 137 N C 1.301 176.760 175.510 -0.084 0.000 1.078 137 N CA -0.074 52.923 53.050 -0.088 0.000 0.942 137 N CB 0.935 39.364 38.487 -0.096 0.000 1.140 137 N HN 0.055 nan 8.380 nan 0.000 0.501 138 T N 0.916 115.441 114.554 -0.048 0.000 3.139 138 T HA -0.051 4.303 4.350 0.008 0.000 0.267 138 T C 1.029 175.688 174.700 -0.068 0.000 1.164 138 T CA 0.826 62.891 62.100 -0.058 0.000 1.075 138 T CB -0.099 68.773 68.868 0.006 0.000 0.904 138 T HN 0.509 nan 8.240 nan 0.000 0.540 139 K N 0.266 120.638 120.400 -0.047 0.000 2.393 139 K HA 0.186 4.511 4.320 0.008 0.000 0.193 139 K C 0.656 177.203 176.600 -0.088 0.000 1.026 139 K CA 0.102 56.371 56.287 -0.031 0.000 1.064 139 K CB 0.361 32.849 32.500 -0.019 0.000 0.833 139 K HN 0.385 nan 8.250 nan 0.000 0.521 140 R N 0.265 120.688 120.500 -0.128 0.000 2.589 140 R HA 0.119 4.464 4.340 0.008 0.000 0.293 140 R C 1.141 177.307 176.300 -0.222 0.000 0.963 140 R CA -0.155 55.855 56.100 -0.149 0.000 0.905 140 R CB 1.577 31.798 30.300 -0.130 0.000 1.144 140 R HN 0.015 nan 8.270 nan 0.000 0.459 141 S N 2.671 118.223 115.700 -0.246 0.000 2.400 141 S HA -0.182 4.292 4.470 0.008 0.000 0.232 141 S C 1.765 176.123 174.600 -0.403 0.000 1.025 141 S CA 0.862 58.791 58.200 -0.451 0.000 0.993 141 S CB -0.196 62.798 63.200 -0.343 0.000 0.808 141 S HN 0.643 nan 8.310 nan 0.000 0.478 142 L N 1.300 122.473 121.223 -0.082 0.000 1.994 142 L HA -0.069 4.276 4.340 0.008 0.000 0.208 142 L C 3.015 179.892 176.870 0.011 0.000 1.071 142 L CA 1.613 56.511 54.840 0.096 0.000 0.745 142 L CB -1.026 41.053 42.059 0.033 0.000 0.892 142 L HN 0.469 nan 8.230 nan 0.000 0.431 143 A N -0.362 122.391 122.820 -0.112 0.000 1.948 143 A HA -0.259 4.066 4.320 0.008 0.000 0.220 143 A C 2.062 179.572 177.584 -0.123 0.000 1.177 143 A CA 1.819 53.775 52.037 -0.136 0.000 0.636 143 A CB -0.716 18.186 19.000 -0.162 0.000 0.815 143 A HN 0.430 nan 8.150 nan 0.000 0.449 144 L N -1.874 119.240 121.223 -0.181 0.000 2.056 144 L HA -0.023 4.322 4.340 0.008 0.000 0.207 144 L C 2.219 179.167 176.870 0.130 0.000 1.078 144 L CA 1.557 56.318 54.840 -0.131 0.000 0.749 144 L CB -0.865 40.880 42.059 -0.525 0.000 0.901 144 L HN 0.411 nan 8.230 nan 0.000 0.433 145 F N -1.596 118.460 119.950 0.177 0.000 2.186 145 F HA -0.155 4.378 4.527 0.009 0.000 0.299 145 F C 2.218 178.248 175.800 0.383 0.000 1.090 145 F CA 0.667 58.865 58.000 0.330 0.000 1.307 145 F CB -0.886 38.277 39.000 0.272 0.000 1.019 145 F HN -0.020 nan 8.300 nan 0.000 0.489 146 L N -0.530 120.930 121.223 0.396 0.000 2.093 146 L HA -0.122 4.223 4.340 0.008 0.000 0.208 146 L C 2.195 179.035 176.870 -0.050 0.000 1.085 146 L CA 1.588 56.506 54.840 0.129 0.000 0.755 146 L CB -0.777 41.262 42.059 -0.033 0.000 0.904 146 L HN 0.101 nan 8.230 nan 0.000 0.435 147 M N -1.659 117.802 119.600 -0.232 0.000 2.632 147 M HA -0.074 4.411 4.480 0.008 0.000 0.256 147 M C 1.906 177.873 176.300 -0.555 0.000 1.080 147 M CA 0.963 55.855 55.300 -0.682 0.000 1.084 147 M CB -0.348 31.332 32.600 -1.534 0.000 1.439 147 M HN 0.286 nan 8.290 nan 0.000 0.509 148 A N -0.129 122.669 122.820 -0.037 0.000 2.123 148 A HA -0.006 4.319 4.320 0.008 0.000 0.214 148 A C 1.951 179.567 177.584 0.054 0.000 1.152 148 A CA 0.855 52.970 52.037 0.129 0.000 0.728 148 A CB 0.027 19.096 19.000 0.116 0.000 0.814 148 A HN 0.329 nan 8.150 nan 0.000 0.464 149 E N -0.860 119.366 120.200 0.042 0.000 2.364 149 E HA 0.179 4.533 4.350 0.008 0.000 0.203 149 E C 0.228 176.793 176.600 -0.058 0.000 0.888 149 E CA 1.023 57.437 56.400 0.024 0.000 0.989 149 E CB 0.917 30.675 29.700 0.096 0.000 0.985 149 E HN 0.497 nan 8.360 nan 0.000 0.499 150 V N -1.164 118.684 119.914 -0.110 0.000 3.114 150 V HA 0.546 4.671 4.120 0.008 0.000 0.308 150 V C -1.114 174.882 176.094 -0.163 0.000 1.168 150 V CA -1.180 61.039 62.300 -0.135 0.000 1.015 150 V CB 2.572 34.300 31.823 -0.158 0.000 1.050 150 V HN -0.248 nan 8.190 nan 0.000 0.433 151 D N 1.960 122.277 120.400 -0.139 0.000 2.198 151 D HA 0.625 5.270 4.640 0.008 0.000 0.245 151 D C -0.511 175.706 176.300 -0.139 0.000 1.079 151 D CA 0.124 54.042 54.000 -0.136 0.000 0.854 151 D CB 2.011 42.755 40.800 -0.094 0.000 1.148 151 D HN 0.613 nan 8.370 nan 0.000 0.456 152 I N 1.653 122.138 120.570 -0.141 0.000 2.378 152 I HA 0.239 4.414 4.170 0.008 0.000 0.291 152 I C -0.018 176.039 176.117 -0.100 0.000 0.992 152 I CA -0.507 60.716 61.300 -0.129 0.000 1.154 152 I CB 1.398 39.312 38.000 -0.143 0.000 1.315 152 I HN 0.223 nan 8.210 nan 0.000 0.448 153 S N 6.330 121.979 115.700 -0.085 0.000 2.548 153 S HA 0.633 5.107 4.470 0.008 0.000 0.276 153 S C -0.779 173.799 174.600 -0.038 0.000 1.129 153 S CA -0.834 57.332 58.200 -0.057 0.000 0.931 153 S CB 1.678 64.853 63.200 -0.042 0.000 1.068 153 S HN 0.444 nan 8.310 nan 0.000 0.480 154 I N 3.628 124.178 120.570 -0.032 0.000 2.312 154 I HA 0.186 4.361 4.170 0.008 0.000 0.291 154 I C 0.832 176.961 176.117 0.019 0.000 1.031 154 I CA -0.638 60.653 61.300 -0.015 0.000 1.293 154 I CB 0.780 38.748 38.000 -0.053 0.000 1.403 154 I HN 0.683 nan 8.210 nan 0.000 0.484 155 L N 4.812 126.066 121.223 0.053 0.000 2.249 155 L HA 0.092 4.437 4.340 0.008 0.000 0.207 155 L C 0.833 177.746 176.870 0.071 0.000 1.090 155 L CA 0.444 55.327 54.840 0.072 0.000 0.802 155 L CB -0.435 41.692 42.059 0.115 0.000 0.947 155 L HN 0.794 nan 8.230 nan 0.000 0.453 156 S N -1.930 113.818 115.700 0.080 0.000 2.656 156 S HA 0.382 4.857 4.470 0.008 0.000 0.265 156 S C -1.060 173.601 174.600 0.103 0.000 1.132 156 S CA -0.897 57.352 58.200 0.082 0.000 0.819 156 S CB 1.919 65.160 63.200 0.069 0.000 1.119 156 S HN -0.044 nan 8.310 nan 0.000 0.476 157 M N 2.309 121.959 119.600 0.085 0.000 2.238 157 M HA 0.552 5.037 4.480 0.008 0.000 0.350 157 M C -1.665 174.613 176.300 -0.036 0.000 1.138 157 M CA -0.689 54.658 55.300 0.079 0.000 1.040 157 M CB 1.270 33.898 32.600 0.046 0.000 1.639 157 M HN 0.683 nan 8.290 nan 0.000 0.451 158 V N 8.237 128.138 119.914 -0.023 0.000 2.311 158 V HA 0.345 4.470 4.120 0.008 0.000 0.275 158 V C -2.224 173.751 176.094 -0.198 0.000 1.022 158 V CA -1.602 60.606 62.300 -0.153 0.000 0.830 158 V CB 1.012 32.874 31.823 0.064 0.000 1.012 158 V HN 0.714 nan 8.190 nan 0.000 0.452 159 P HA 0.079 nan 4.420 nan 0.000 0.266 159 P C 0.916 178.219 177.300 0.005 0.000 1.195 159 P CA -0.206 62.713 63.100 -0.302 0.000 0.768 159 P CB 0.454 31.905 31.700 -0.414 0.000 0.838 160 R N 2.441 123.013 120.500 0.120 0.000 2.193 160 R HA -0.171 4.174 4.340 0.008 0.000 0.229 160 R C 0.766 177.271 176.300 0.342 0.000 1.110 160 R CA 1.520 57.784 56.100 0.273 0.000 0.988 160 R CB -0.666 29.683 30.300 0.082 0.000 0.871 160 R HN 0.332 nan 8.270 nan 0.000 0.458 161 E N 0.680 121.038 120.200 0.263 0.000 2.204 161 E HA -0.139 4.216 4.350 0.008 0.000 0.194 161 E C 1.166 177.981 176.600 0.357 0.000 0.989 161 E CA 0.980 57.548 56.400 0.280 0.000 0.824 161 E CB -0.292 29.551 29.700 0.239 0.000 0.756 161 E HN 0.398 nan 8.360 nan 0.000 0.477 162 Y N -0.714 119.637 120.300 0.085 0.000 2.483 162 Y HA -0.018 4.538 4.550 0.009 0.000 0.291 162 Y C 0.375 176.200 175.900 -0.125 0.000 1.143 162 Y CA 0.153 58.213 58.100 -0.068 0.000 1.289 162 Y CB -0.415 37.935 38.460 -0.184 0.000 0.983 162 Y HN -0.074 nan 8.280 nan 0.000 0.556 163 F N -1.568 118.522 119.950 0.232 0.000 2.450 163 F HA 0.475 5.007 4.527 0.007 0.000 0.328 163 F C -0.071 175.858 175.800 0.214 0.000 1.068 163 F CA -0.950 57.159 58.000 0.182 0.000 1.007 163 F CB 1.225 40.297 39.000 0.120 0.000 1.251 163 F HN -0.202 nan 8.300 nan 0.000 0.492 164 H N 0.669 119.944 119.070 0.342 0.000 3.128 164 H HA 0.356 4.917 4.556 0.008 0.000 0.336 164 H C -2.945 172.538 175.328 0.258 0.000 1.026 164 H CA -1.977 54.206 56.048 0.225 0.000 1.376 164 H CB 1.806 31.653 29.762 0.142 0.000 1.882 164 H HN 0.169 nan 8.280 nan 0.000 0.479 165 P HA -0.026 nan 4.420 nan 0.000 0.264 165 P C -0.756 176.497 177.300 -0.077 0.000 1.183 165 P CA -0.000 62.818 63.100 -0.470 0.000 0.763 165 P CB 0.479 32.019 31.700 -0.267 0.000 0.807 166 K N 5.944 126.364 120.400 0.033 0.000 2.361 166 K HA 0.075 4.399 4.320 0.008 0.000 0.283 166 K C -1.706 174.906 176.600 0.020 0.000 1.078 166 K CA -1.270 55.080 56.287 0.105 0.000 1.041 166 K CB -0.243 32.338 32.500 0.135 0.000 0.932 166 K HN 0.352 nan 8.250 nan 0.000 0.462 167 P HA -0.009 nan 4.420 nan 0.000 0.271 167 P C -0.572 176.694 177.300 -0.056 0.000 1.244 167 P CA -0.074 62.967 63.100 -0.098 0.000 0.793 167 P CB 0.688 32.238 31.700 -0.250 0.000 0.984 168 K N -0.554 119.813 120.400 -0.056 0.000 2.459 168 K HA 0.132 4.457 4.320 0.008 0.000 0.193 168 K C 0.691 177.264 176.600 -0.045 0.000 1.030 168 K CA 0.409 56.675 56.287 -0.034 0.000 1.026 168 K CB -0.126 32.364 32.500 -0.018 0.000 0.809 168 K HN 0.391 nan 8.250 nan 0.000 0.504 169 V N -2.478 117.390 119.914 -0.077 0.000 3.114 169 V HA 0.304 4.429 4.120 0.008 0.000 0.308 169 V C -0.822 175.211 176.094 -0.101 0.000 1.168 169 V CA -1.468 60.782 62.300 -0.083 0.000 1.015 169 V CB 1.610 33.385 31.823 -0.080 0.000 1.050 169 V HN 0.037 nan 8.190 nan 0.000 0.433 170 N N 0.616 119.258 118.700 -0.096 0.000 2.317 170 N HA 0.590 5.335 4.740 0.008 0.000 0.245 170 N C -0.215 175.292 175.510 -0.004 0.000 1.294 170 N CA -0.187 52.819 53.050 -0.074 0.000 0.924 170 N CB 0.597 38.973 38.487 -0.186 0.000 1.186 170 N HN 0.862 nan 8.380 nan 0.000 0.495 171 S N -0.721 115.031 115.700 0.086 0.000 2.697 171 S HA 0.579 5.054 4.470 0.008 0.000 0.289 171 S C -1.183 173.543 174.600 0.210 0.000 1.149 171 S CA -0.835 57.453 58.200 0.146 0.000 0.850 171 S CB 1.966 65.276 63.200 0.184 0.000 1.151 171 S HN 0.434 nan 8.310 nan 0.000 0.491 172 S N 1.076 116.883 115.700 0.178 0.000 2.548 172 S HA 0.552 5.027 4.470 0.008 0.000 0.286 172 S C -1.325 173.340 174.600 0.107 0.000 1.098 172 S CA -0.645 57.647 58.200 0.154 0.000 0.930 172 S CB 1.283 64.543 63.200 0.099 0.000 1.070 172 S HN 0.613 nan 8.310 nan 0.000 0.480 173 L N 4.694 125.979 121.223 0.104 0.000 2.264 173 L HA 0.630 4.975 4.340 0.008 0.000 0.289 173 L C -0.899 176.029 176.870 0.097 0.000 1.044 173 L CA -0.583 54.321 54.840 0.107 0.000 0.807 173 L CB 0.157 42.295 42.059 0.131 0.000 1.192 173 L HN 0.752 nan 8.230 nan 0.000 0.425 174 I N 2.456 123.072 120.570 0.077 0.000 2.910 174 I HA 0.623 4.798 4.170 0.008 0.000 0.310 174 I C -0.905 175.222 176.117 0.016 0.000 1.043 174 I CA -1.019 60.304 61.300 0.037 0.000 1.053 174 I CB 2.085 40.084 38.000 -0.003 0.000 1.242 174 I HN 0.624 nan 8.210 nan 0.000 0.452 175 R N 3.308 123.766 120.500 -0.069 0.000 2.532 175 R HA 0.589 4.934 4.340 0.008 0.000 0.297 175 R C -2.082 174.085 176.300 -0.222 0.000 0.984 175 R CA -0.758 55.195 56.100 -0.244 0.000 0.884 175 R CB 1.833 31.962 30.300 -0.286 0.000 1.182 175 R HN 0.605 nan 8.270 nan 0.000 0.442 176 L N 4.407 125.477 121.223 -0.256 0.000 2.280 176 L HA 0.431 4.776 4.340 0.008 0.000 0.287 176 L C -0.413 176.331 176.870 -0.209 0.000 1.023 176 L CA -0.418 54.301 54.840 -0.202 0.000 0.819 176 L CB 1.424 43.374 42.059 -0.183 0.000 1.212 176 L HN 0.493 nan 8.230 nan 0.000 0.420 177 N N 3.057 121.656 118.700 -0.169 0.000 2.372 177 N HA 0.396 5.141 4.740 0.008 0.000 0.291 177 N C -0.270 175.170 175.510 -0.118 0.000 1.024 177 N CA -0.832 52.133 53.050 -0.142 0.000 0.873 177 N CB 2.128 40.546 38.487 -0.114 0.000 1.206 177 N HN 0.396 nan 8.380 nan 0.000 0.486 178 R N 1.367 121.801 120.500 -0.109 0.000 2.643 178 R HA 0.115 4.460 4.340 0.008 0.000 0.270 178 R C 0.019 176.278 176.300 -0.069 0.000 1.061 178 R CA 0.199 56.243 56.100 -0.094 0.000 1.107 178 R CB 0.537 30.779 30.300 -0.097 0.000 0.999 178 R HN 0.635 nan 8.270 nan 0.000 0.460 179 K N 1.229 121.596 120.400 -0.054 0.000 2.533 179 K HA 0.274 4.598 4.320 0.008 0.000 0.272 179 K C -1.362 175.225 176.600 -0.022 0.000 0.985 179 K CA -1.165 55.102 56.287 -0.034 0.000 0.876 179 K CB 1.242 33.724 32.500 -0.029 0.000 1.452 179 K HN 0.317 nan 8.250 nan 0.000 0.439 180 K N 1.648 122.041 120.400 -0.012 0.000 2.453 180 K HA -0.020 4.305 4.320 0.008 0.000 0.280 180 K C -0.109 176.492 176.600 0.002 0.000 1.045 180 K CA 0.189 56.472 56.287 -0.005 0.000 1.059 180 K CB 0.490 32.990 32.500 -0.000 0.000 0.901 180 K HN 0.643 nan 8.250 nan 0.000 0.475 181 S N 3.604 119.304 115.700 -0.000 0.000 2.558 181 S HA -0.016 4.459 4.470 0.008 0.000 0.293 181 S C 1.043 175.647 174.600 0.007 0.000 1.292 181 S CA -0.254 57.949 58.200 0.005 0.000 1.063 181 S CB 0.461 63.661 63.200 0.000 0.000 0.831 181 S HN 0.648 nan 8.310 nan 0.000 0.499 182 R N 2.819 123.327 120.500 0.014 0.000 2.276 182 R HA 0.214 4.559 4.340 0.008 0.000 0.196 182 R C -0.107 176.163 176.300 -0.049 0.000 0.961 182 R CA 0.301 56.412 56.100 0.018 0.000 1.024 182 R CB -0.195 30.166 30.300 0.102 0.000 0.940 182 R HN 0.503 nan 8.270 nan 0.000 0.480 183 I N 2.233 122.735 120.570 -0.113 0.000 2.382 183 I HA 0.102 4.276 4.170 0.008 0.000 0.285 183 I C 0.703 176.795 176.117 -0.041 0.000 1.007 183 I CA -1.166 60.027 61.300 -0.177 0.000 1.142 183 I CB 1.304 38.994 38.000 -0.516 0.000 1.289 183 I HN -0.035 nan 8.210 nan 0.000 0.453 184 S N 4.833 120.551 115.700 0.030 0.000 2.569 184 S HA -0.005 4.470 4.470 0.008 0.000 0.274 184 S C 1.373 176.049 174.600 0.127 0.000 1.353 184 S CA 0.155 58.398 58.200 0.072 0.000 1.023 184 S CB 0.563 63.808 63.200 0.075 0.000 0.876 184 S HN 0.756 nan 8.310 nan 0.000 0.540 185 H N 1.672 120.752 119.070 0.016 0.000 2.421 185 H HA -0.058 4.502 4.556 0.008 0.000 0.298 185 H C 1.821 177.170 175.328 0.035 0.000 1.087 185 H CA 1.489 57.547 56.048 0.018 0.000 1.330 185 H CB -0.017 29.752 29.762 0.013 0.000 1.388 185 H HN 0.699 nan 8.280 nan 0.000 0.526 186 K N 0.231 120.664 120.400 0.056 0.000 2.032 186 K HA -0.129 4.196 4.320 0.008 0.000 0.209 186 K C 1.141 177.779 176.600 0.064 0.000 1.048 186 K CA 1.513 57.795 56.287 -0.009 0.000 0.927 186 K CB 0.018 32.524 32.500 0.010 0.000 0.712 186 K HN 0.409 nan 8.250 nan 0.000 0.441 187 D N 0.956 121.439 120.400 0.138 0.000 2.338 187 D HA -0.062 4.583 4.640 0.008 0.000 0.239 187 D C 1.328 177.787 176.300 0.265 0.000 1.095 187 D CA 0.386 54.538 54.000 0.254 0.000 0.888 187 D CB 0.185 41.214 40.800 0.381 0.000 0.899 187 D HN 0.212 nan 8.370 nan 0.000 0.525 188 K N 0.915 121.427 120.400 0.186 0.000 2.015 188 K HA -0.238 4.087 4.320 0.008 0.000 0.216 188 K C 1.858 178.582 176.600 0.206 0.000 1.052 188 K CA 1.432 57.829 56.287 0.184 0.000 0.937 188 K CB 0.179 32.788 32.500 0.183 0.000 0.719 188 K HN 0.108 nan 8.250 nan 0.000 0.446 189 Q N 0.012 119.922 119.800 0.182 0.000 2.049 189 Q HA -0.121 4.224 4.340 0.008 0.000 0.198 189 Q C 2.163 178.355 176.000 0.320 0.000 0.971 189 Q CA 1.367 57.290 55.803 0.199 0.000 0.833 189 Q CB 0.030 28.847 28.738 0.132 0.000 0.896 189 Q HN 0.264 nan 8.270 nan 0.000 0.434 190 K N -0.022 120.604 120.400 0.376 0.000 2.074 190 K HA -0.232 4.093 4.320 0.008 0.000 0.209 190 K C 1.988 179.027 176.600 0.732 0.000 1.048 190 K CA 1.563 58.194 56.287 0.573 0.000 0.926 190 K CB -0.263 32.576 32.500 0.566 0.000 0.713 190 K HN 0.187 nan 8.250 nan 0.000 0.444 191 Y N 2.017 122.556 120.300 0.399 0.000 2.200 191 Y HA -0.217 4.337 4.550 0.007 0.000 0.290 191 Y C 2.163 178.213 175.900 0.250 0.000 1.137 191 Y CA 1.320 59.406 58.100 -0.024 0.000 1.163 191 Y CB -0.300 37.949 38.460 -0.352 0.000 0.988 191 Y HN 0.126 nan 8.280 nan 0.000 0.518 192 N N -0.489 118.407 118.700 0.326 0.000 2.058 192 N HA -0.279 4.466 4.740 0.008 0.000 0.191 192 N C 1.981 177.672 175.510 0.301 0.000 1.037 192 N CA 1.847 55.107 53.050 0.349 0.000 0.848 192 N CB -0.822 37.789 38.487 0.206 0.000 1.021 192 N HN 0.507 nan 8.380 nan 0.000 0.422 193 Y N 0.626 121.046 120.300 0.199 0.000 2.128 193 Y HA -0.205 4.350 4.550 0.009 0.000 0.284 193 Y C 2.317 178.286 175.900 0.115 0.000 1.154 193 Y CA 1.699 59.894 58.100 0.158 0.000 1.149 193 Y CB -0.978 37.596 38.460 0.190 0.000 0.976 193 Y HN 0.057 nan 8.280 nan 0.000 0.505 194 F N -0.354 119.559 119.950 -0.061 0.000 2.171 194 F HA -0.204 4.328 4.527 0.007 0.000 0.300 194 F C 2.179 177.882 175.800 -0.162 0.000 1.090 194 F CA 1.700 59.539 58.000 -0.269 0.000 1.293 194 F CB -0.700 38.188 39.000 -0.187 0.000 1.013 194 F HN -0.073 nan 8.300 nan 0.000 0.486 195 V N 0.001 119.839 119.914 -0.127 0.000 2.295 195 V HA -0.330 3.795 4.120 0.008 0.000 0.246 195 V C 2.462 178.388 176.094 -0.280 0.000 1.049 195 V CA 1.793 63.930 62.300 -0.271 0.000 1.024 195 V CB -0.549 30.877 31.823 -0.661 0.000 0.648 195 V HN 0.290 nan 8.190 nan 0.000 0.447 196 M N -0.678 118.802 119.600 -0.201 0.000 2.175 196 M HA -0.126 4.359 4.480 0.008 0.000 0.264 196 M C 2.148 178.287 176.300 -0.269 0.000 1.063 196 M CA 1.695 56.889 55.300 -0.177 0.000 1.119 196 M CB -1.113 31.452 32.600 -0.058 0.000 1.377 196 M HN 0.177 nan 8.290 nan 0.000 0.415 197 K N -0.651 119.497 120.400 -0.421 0.000 2.097 197 K HA -0.159 4.166 4.320 0.008 0.000 0.205 197 K C 1.808 178.194 176.600 -0.358 0.000 1.050 197 K CA 0.961 56.977 56.287 -0.450 0.000 0.938 197 K CB -0.451 31.659 32.500 -0.651 0.000 0.718 197 K HN 0.472 nan 8.250 nan 0.000 0.442 198 W N 1.037 122.019 121.300 -0.530 0.000 2.409 198 W HA -0.127 4.536 4.660 0.005 0.000 0.299 198 W C 1.519 177.896 176.519 -0.237 0.000 1.203 198 W CA 1.803 58.931 57.345 -0.361 0.000 1.298 198 W CB -0.251 28.953 29.460 -0.427 0.000 1.127 198 W HN -0.033 nan 8.180 nan 0.000 0.528 199 V N 0.435 120.278 119.914 -0.119 0.000 2.407 199 V HA -0.251 3.874 4.120 0.008 0.000 0.248 199 V C 1.580 177.507 176.094 -0.278 0.000 1.055 199 V CA 2.209 64.407 62.300 -0.170 0.000 1.049 199 V CB -1.347 30.378 31.823 -0.163 0.000 0.662 199 V HN 0.097 nan 8.190 nan 0.000 0.455 200 N N 0.505 119.024 118.700 -0.301 0.000 2.434 200 N HA 0.051 4.796 4.740 0.008 0.000 0.196 200 N C 0.686 175.923 175.510 -0.455 0.000 1.183 200 N CA 0.521 53.387 53.050 -0.306 0.000 0.849 200 N CB -0.157 38.186 38.487 -0.240 0.000 0.992 200 N HN 0.653 nan 8.380 nan 0.000 0.460 201 K N -0.054 119.927 120.400 -0.698 0.000 3.185 201 K HA -0.213 4.112 4.320 0.008 0.000 0.298 201 K C -0.515 175.327 176.600 -1.264 0.000 1.178 201 K CA 0.755 56.268 56.287 -1.291 0.000 0.882 201 K CB -1.322 30.650 32.500 -0.880 0.000 1.218 201 K HN 0.445 nan 8.250 nan 0.000 0.454 202 E N 0.719 120.503 120.200 -0.694 0.000 2.975 202 E HA -0.062 4.293 4.350 0.008 0.000 0.301 202 E C 0.436 176.869 176.600 -0.278 0.000 1.554 202 E CA -0.194 55.961 56.400 -0.408 0.000 1.716 202 E CB -0.208 29.334 29.700 -0.263 0.000 1.365 202 E HN 0.262 nan 8.360 nan 0.000 0.469 203 Y N 0.853 121.079 120.300 -0.122 0.000 2.062 203 Y HA -0.328 4.227 4.550 0.008 0.000 0.276 203 Y C 1.968 177.922 175.900 0.090 0.000 1.189 203 Y CA 1.180 59.294 58.100 0.024 0.000 1.130 203 Y CB -0.525 37.903 38.460 -0.054 0.000 0.959 203 Y HN 0.129 nan 8.280 nan 0.000 0.499 204 K N 0.282 120.779 120.400 0.162 0.000 2.281 204 K HA -0.185 4.139 4.320 0.008 0.000 0.203 204 K C 1.730 178.411 176.600 0.135 0.000 1.046 204 K CA 1.464 57.831 56.287 0.132 0.000 0.938 204 K CB -0.235 32.298 32.500 0.056 0.000 0.737 204 K HN 0.381 nan 8.250 nan 0.000 0.458 205 K N 0.593 121.053 120.400 0.100 0.000 2.432 205 K HA -0.010 4.315 4.320 0.008 0.000 0.196 205 K C 1.812 178.533 176.600 0.202 0.000 1.038 205 K CA 0.838 57.204 56.287 0.132 0.000 0.986 205 K CB 0.165 32.719 32.500 0.090 0.000 0.782 205 K HN 0.357 nan 8.250 nan 0.000 0.485 206 I N -4.476 116.192 120.570 0.162 0.000 4.456 206 I HA 0.292 4.467 4.170 0.008 0.000 0.329 206 I C -0.407 175.743 176.117 0.055 0.000 1.313 206 I CA -0.348 61.027 61.300 0.124 0.000 1.205 206 I CB 0.699 38.592 38.000 -0.178 0.000 1.179 206 I HN -0.256 nan 8.210 nan 0.000 0.419 207 F N 2.139 122.336 119.950 0.411 0.000 2.581 207 F HA 0.477 5.010 4.527 0.009 0.000 0.311 207 F C 0.702 176.617 175.800 0.192 0.000 1.113 207 F CA -1.118 57.086 58.000 0.340 0.000 0.935 207 F CB 1.715 41.021 39.000 0.509 0.000 1.232 207 F HN -0.040 nan 8.300 nan 0.000 0.445 208 T N -1.467 113.256 114.554 0.281 0.000 2.715 208 T HA 0.163 4.517 4.350 0.008 0.000 0.320 208 T C 1.243 176.022 174.700 0.131 0.000 1.046 208 T CA -0.417 61.762 62.100 0.132 0.000 0.983 208 T CB 0.734 69.620 68.868 0.030 0.000 1.183 208 T HN 0.670 nan 8.240 nan 0.000 0.522 209 K N 0.080 120.512 120.400 0.054 0.000 2.217 209 K HA -0.066 4.259 4.320 0.008 0.000 0.202 209 K C 1.666 178.299 176.600 0.056 0.000 1.051 209 K CA 0.900 57.204 56.287 0.028 0.000 0.952 209 K CB -0.225 32.271 32.500 -0.007 0.000 0.736 209 K HN 0.494 nan 8.250 nan 0.000 0.453 210 N N 0.805 119.516 118.700 0.019 0.000 2.336 210 N HA -0.058 4.687 4.740 0.008 0.000 0.177 210 N C 1.699 177.181 175.510 -0.046 0.000 1.018 210 N CA 0.622 53.671 53.050 -0.001 0.000 0.878 210 N CB 0.012 38.485 38.487 -0.024 0.000 0.997 210 N HN 0.298 nan 8.380 nan 0.000 0.433 211 Q N 0.006 119.713 119.800 -0.155 0.000 2.135 211 Q HA -0.124 4.221 4.340 0.008 0.000 0.204 211 Q C 1.659 177.506 176.000 -0.256 0.000 0.981 211 Q CA 1.101 56.658 55.803 -0.410 0.000 0.856 211 Q CB -0.245 28.081 28.738 -0.687 0.000 0.902 211 Q HN 0.300 nan 8.270 nan 0.000 0.425 212 F N 1.767 121.549 119.950 -0.280 0.000 2.146 212 F HA -0.160 4.372 4.527 0.008 0.000 0.298 212 F C 1.531 177.198 175.800 -0.221 0.000 1.096 212 F CA 1.464 59.252 58.000 -0.353 0.000 1.275 212 F CB -0.054 38.906 39.000 -0.066 0.000 1.008 212 F HN -0.010 nan 8.300 nan 0.000 0.480 213 N N 0.409 119.187 118.700 0.130 0.000 2.080 213 N HA -0.163 4.582 4.740 0.008 0.000 0.189 213 N C 1.398 176.882 175.510 -0.042 0.000 1.036 213 N CA 1.583 54.670 53.050 0.062 0.000 0.846 213 N CB -0.465 38.075 38.487 0.090 0.000 1.015 213 N HN 0.192 nan 8.380 nan 0.000 0.423 214 N N -0.032 118.657 118.700 -0.019 0.000 2.069 214 N HA -0.089 4.655 4.740 0.008 0.000 0.191 214 N C 1.585 177.092 175.510 -0.005 0.000 1.031 214 N CA 1.193 54.249 53.050 0.010 0.000 0.852 214 N CB -0.440 38.095 38.487 0.079 0.000 1.018 214 N HN 0.082 nan 8.380 nan 0.000 0.423 215 S N 0.328 115.979 115.700 -0.083 0.000 2.383 215 S HA -0.032 4.442 4.470 0.008 0.000 0.229 215 S C 1.901 176.383 174.600 -0.198 0.000 1.030 215 S CA 0.766 58.876 58.200 -0.151 0.000 1.002 215 S CB -0.275 62.644 63.200 -0.468 0.000 0.829 215 S HN 0.250 nan 8.310 nan 0.000 0.467 216 L N 0.808 121.859 121.223 -0.287 0.000 2.072 216 L HA -0.068 4.276 4.340 0.008 0.000 0.205 216 L C 2.360 179.173 176.870 -0.095 0.000 1.079 216 L CA 1.197 55.903 54.840 -0.223 0.000 0.752 216 L CB -0.431 41.465 42.059 -0.271 0.000 0.906 216 L HN 0.248 nan 8.230 nan 0.000 0.436 217 K N -1.110 119.260 120.400 -0.051 0.000 2.148 217 K HA -0.197 4.128 4.320 0.008 0.000 0.204 217 K C 2.050 178.677 176.600 0.045 0.000 1.050 217 K CA 1.058 57.343 56.287 -0.002 0.000 0.942 217 K CB -0.279 32.224 32.500 0.006 0.000 0.724 217 K HN 0.410 nan 8.250 nan 0.000 0.446 218 H N 0.182 119.206 119.070 -0.077 0.000 2.326 218 H HA -0.032 4.529 4.556 0.008 0.000 0.301 218 H C 1.757 177.037 175.328 -0.079 0.000 1.081 218 H CA 1.107 57.111 56.048 -0.075 0.000 1.334 218 H CB 0.209 29.918 29.762 -0.088 0.000 1.385 218 H HN 0.222 nan 8.280 nan 0.000 0.504 219 A N 0.200 122.932 122.820 -0.146 0.000 2.206 219 A HA 0.155 4.480 4.320 0.008 0.000 0.211 219 A C 1.668 179.182 177.584 -0.117 0.000 1.158 219 A CA 0.950 52.858 52.037 -0.215 0.000 0.761 219 A CB -0.575 18.304 19.000 -0.201 0.000 0.801 219 A HN 0.698 nan 8.150 nan 0.000 0.473 220 G N -0.488 108.274 108.800 -0.064 0.000 2.272 220 G HA2 -0.220 3.744 3.960 0.008 0.000 0.280 220 G HA3 -0.220 3.744 3.960 0.008 0.000 0.280 220 G C -0.048 174.837 174.900 -0.026 0.000 1.067 220 G CA 0.289 45.368 45.100 -0.034 0.000 0.902 220 G HN 0.510 nan 8.290 nan 0.000 0.500 221 I N 1.204 121.756 120.570 -0.030 0.000 2.281 221 I HA 0.214 4.389 4.170 0.008 0.000 0.293 221 I C 1.199 177.322 176.117 0.009 0.000 1.085 221 I CA -0.310 60.987 61.300 -0.006 0.000 1.257 221 I CB 0.759 38.756 38.000 -0.005 0.000 1.430 221 I HN 0.332 nan 8.210 nan 0.000 0.489 222 D N 3.524 123.936 120.400 0.019 0.000 2.202 222 D HA -0.096 4.549 4.640 0.008 0.000 0.214 222 D C 0.655 176.978 176.300 0.037 0.000 0.967 222 D CA 0.455 54.470 54.000 0.024 0.000 0.871 222 D CB 0.025 40.837 40.800 0.020 0.000 1.020 222 D HN 0.280 nan 8.370 nan 0.000 0.474 223 D N 0.224 120.649 120.400 0.043 0.000 2.347 223 D HA 0.032 4.677 4.640 0.008 0.000 0.235 223 D C 0.391 176.738 176.300 0.079 0.000 1.149 223 D CA -0.470 53.562 54.000 0.053 0.000 0.850 223 D CB 1.316 42.144 40.800 0.046 0.000 1.061 223 D HN 0.018 nan 8.370 nan 0.000 0.487 224 L N 4.903 126.182 121.223 0.093 0.000 2.610 224 L HA 0.080 4.425 4.340 0.008 0.000 0.232 224 L C 1.264 178.225 176.870 0.153 0.000 1.149 224 L CA 0.736 55.661 54.840 0.142 0.000 0.872 224 L CB -0.467 41.672 42.059 0.133 0.000 0.992 224 L HN 0.404 nan 8.230 nan 0.000 0.447 225 N N -0.050 118.713 118.700 0.106 0.000 2.236 225 N HA -0.012 4.732 4.740 0.008 0.000 0.196 225 N C -0.282 175.277 175.510 0.081 0.000 1.114 225 N CA 0.095 53.197 53.050 0.087 0.000 0.859 225 N CB 0.288 38.809 38.487 0.056 0.000 0.982 225 N HN 0.378 nan 8.380 nan 0.000 0.493 226 N N 1.384 120.138 118.700 0.090 0.000 2.732 226 N HA 0.120 4.864 4.740 0.008 0.000 0.247 226 N C -1.263 174.297 175.510 0.083 0.000 1.305 226 N CA -0.269 52.825 53.050 0.073 0.000 0.762 226 N CB 0.555 39.072 38.487 0.049 0.000 1.361 226 N HN 0.146 nan 8.380 nan 0.000 0.545 227 I N -0.105 120.527 120.570 0.104 0.000 2.740 227 I HA 0.633 4.807 4.170 0.008 0.000 0.303 227 I C 0.317 176.487 176.117 0.088 0.000 1.044 227 I CA -0.758 60.602 61.300 0.099 0.000 1.064 227 I CB 2.100 40.184 38.000 0.140 0.000 1.249 227 I HN 0.264 nan 8.210 nan 0.000 0.433 228 S N 3.544 119.289 115.700 0.074 0.000 2.617 228 S HA 0.274 4.749 4.470 0.008 0.000 0.269 228 S C 0.614 175.293 174.600 0.133 0.000 1.292 228 S CA -0.462 57.795 58.200 0.095 0.000 1.010 228 S CB 1.163 64.406 63.200 0.071 0.000 0.944 228 S HN 0.755 nan 8.310 nan 0.000 0.536 229 F N 1.404 121.381 119.950 0.045 0.000 2.161 229 F HA -0.034 4.496 4.527 0.006 0.000 0.300 229 F C 2.259 178.138 175.800 0.131 0.000 1.089 229 F CA 2.040 60.093 58.000 0.087 0.000 1.282 229 F CB -0.435 38.595 39.000 0.050 0.000 1.010 229 F HN 0.795 nan 8.300 nan 0.000 0.485 230 E N 0.351 120.578 120.200 0.045 0.000 2.077 230 E HA -0.221 4.134 4.350 0.008 0.000 0.193 230 E C 2.188 178.714 176.600 -0.123 0.000 0.989 230 E CA 1.662 58.030 56.400 -0.053 0.000 0.800 230 E CB -0.332 29.382 29.700 0.023 0.000 0.746 230 E HN 0.586 nan 8.360 nan 0.000 0.452 231 Q N -1.064 118.693 119.800 -0.071 0.000 2.084 231 Q HA -0.144 4.201 4.340 0.008 0.000 0.202 231 Q C 2.014 177.928 176.000 -0.144 0.000 0.978 231 Q CA 1.458 57.203 55.803 -0.096 0.000 0.844 231 Q CB -0.328 28.385 28.738 -0.041 0.000 0.898 231 Q HN 0.351 nan 8.270 nan 0.000 0.426 232 F N 1.206 120.988 119.950 -0.280 0.000 2.126 232 F HA -0.222 4.309 4.527 0.007 0.000 0.299 232 F C 1.701 177.337 175.800 -0.273 0.000 1.096 232 F CA 1.256 59.047 58.000 -0.348 0.000 1.255 232 F CB -0.149 38.628 39.000 -0.371 0.000 0.997 232 F HN -0.007 nan 8.300 nan 0.000 0.479 233 L N -0.796 120.175 121.223 -0.420 0.000 2.083 233 L HA -0.244 4.100 4.340 0.008 0.000 0.209 233 L C 2.777 179.492 176.870 -0.258 0.000 1.083 233 L CA 1.566 56.197 54.840 -0.349 0.000 0.752 233 L CB -1.020 40.862 42.059 -0.294 0.000 0.899 233 L HN 0.268 nan 8.230 nan 0.000 0.433 234 S N 0.095 115.636 115.700 -0.266 0.000 2.359 234 S HA -0.200 4.275 4.470 0.008 0.000 0.224 234 S C 1.977 176.427 174.600 -0.251 0.000 1.035 234 S CA 1.197 59.240 58.200 -0.262 0.000 1.018 234 S CB -0.130 62.891 63.200 -0.298 0.000 0.876 234 S HN 0.181 nan 8.310 nan 0.000 0.448 235 L N 0.918 121.974 121.223 -0.279 0.000 1.990 235 L HA -0.018 4.327 4.340 0.008 0.000 0.213 235 L C 2.159 178.909 176.870 -0.200 0.000 1.072 235 L CA 2.001 56.743 54.840 -0.163 0.000 0.755 235 L CB -1.529 40.363 42.059 -0.279 0.000 0.889 235 L HN 0.511 nan 8.230 nan 0.000 0.432 236 F N 0.310 119.851 119.950 -0.682 0.000 2.126 236 F HA -0.275 4.257 4.527 0.007 0.000 0.299 236 F C 2.509 178.050 175.800 -0.433 0.000 1.096 236 F CA 1.945 59.372 58.000 -0.955 0.000 1.255 236 F CB -0.516 38.109 39.000 -0.625 0.000 0.997 236 F HN 0.280 nan 8.300 nan 0.000 0.479 237 N N -0.124 118.326 118.700 -0.418 0.000 2.106 237 N HA -0.162 4.582 4.740 0.008 0.000 0.188 237 N C 1.937 177.228 175.510 -0.366 0.000 1.029 237 N CA 1.533 54.334 53.050 -0.416 0.000 0.848 237 N CB -0.160 38.195 38.487 -0.220 0.000 1.007 237 N HN 0.317 nan 8.380 nan 0.000 0.423 238 S N 0.302 115.858 115.700 -0.240 0.000 2.359 238 S HA -0.186 4.289 4.470 0.008 0.000 0.224 238 S C 1.749 176.237 174.600 -0.185 0.000 1.035 238 S CA 1.112 59.161 58.200 -0.253 0.000 1.018 238 S CB -0.732 62.431 63.200 -0.062 0.000 0.876 238 S HN 0.505 nan 8.310 nan 0.000 0.448 239 Y N 2.591 122.847 120.300 -0.073 0.000 2.102 239 Y HA -0.295 4.260 4.550 0.008 0.000 0.280 239 Y C 2.037 177.812 175.900 -0.208 0.000 1.178 239 Y CA 1.840 59.914 58.100 -0.043 0.000 1.146 239 Y CB -0.465 37.598 38.460 -0.662 0.000 0.968 239 Y HN 0.122 nan 8.280 nan 0.000 0.504 240 K N -0.436 119.612 120.400 -0.587 0.000 2.063 240 K HA -0.200 4.124 4.320 0.008 0.000 0.208 240 K C 1.985 178.354 176.600 -0.386 0.000 1.048 240 K CA 1.589 57.535 56.287 -0.568 0.000 0.928 240 K CB -0.572 31.596 32.500 -0.553 0.000 0.713 240 K HN 0.334 nan 8.250 nan 0.000 0.442 241 L N 0.499 121.497 121.223 -0.374 0.000 1.989 241 L HA -0.163 4.182 4.340 0.008 0.000 0.211 241 L C 1.847 178.575 176.870 -0.237 0.000 1.071 241 L CA 1.771 56.407 54.840 -0.341 0.000 0.749 241 L CB -0.532 41.240 42.059 -0.477 0.000 0.890 241 L HN 0.043 nan 8.230 nan 0.000 0.431 242 F N -0.019 119.862 119.950 -0.115 0.000 2.250 242 F HA -0.123 4.409 4.527 0.007 0.000 0.301 242 F C 1.142 176.873 175.800 -0.114 0.000 1.077 242 F CA 0.660 58.619 58.000 -0.067 0.000 1.348 242 F CB -0.746 38.276 39.000 0.035 0.000 1.040 242 F HN 0.231 nan 8.300 nan 0.000 0.509 243 N N 1.437 120.105 118.700 -0.052 0.000 3.044 243 N HA 0.170 4.915 4.740 0.008 0.000 0.254 243 N C -0.153 175.283 175.510 -0.124 0.000 1.253 243 N CA -0.193 52.789 53.050 -0.114 0.000 0.944 243 N CB 1.019 39.357 38.487 -0.248 0.000 1.217 243 N HN -0.035 nan 8.380 nan 0.000 0.498 244 K N 0.000 120.357 120.400 -0.071 0.000 2.780 244 K HA 0.000 4.325 4.320 0.008 0.000 0.191 244 K CA 0.000 56.246 56.287 -0.068 0.000 0.838 244 K CB 0.000 32.468 32.500 -0.054 0.000 1.064 244 K HN 0.000 nan 8.250 nan 0.000 0.543