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 1qao_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 0.000 174.522 174.600 -0.130 0.000 1.055 9 S CA 0.000 58.149 58.200 -0.085 0.000 1.107 9 S CB 0.000 63.166 63.200 -0.056 0.000 0.593 10 Q N 2.399 122.085 119.800 -0.189 0.000 2.721 10 Q HA 0.476 4.821 4.340 0.007 0.000 0.257 10 Q C -1.276 174.297 176.000 -0.713 0.000 1.070 10 Q CA -0.241 55.338 55.803 -0.373 0.000 0.910 10 Q CB 0.807 29.381 28.738 -0.273 0.000 1.163 10 Q HN 0.512 nan 8.270 nan 0.000 0.501 11 N N 1.590 120.012 118.700 -0.464 0.000 2.530 11 N HA 0.320 5.064 4.740 0.007 0.000 0.273 11 N C -0.998 174.289 175.510 -0.372 0.000 1.173 11 N CA 0.217 53.084 53.050 -0.305 0.000 0.967 11 N CB 0.645 39.135 38.487 0.006 0.000 1.109 11 N HN 0.143 nan 8.380 nan 0.000 0.453 12 F N 1.173 121.257 119.950 0.224 0.000 2.532 12 F HA 0.503 5.035 4.527 0.008 0.000 0.321 12 F C 0.277 176.095 175.800 0.029 0.000 1.089 12 F CA -0.779 57.287 58.000 0.110 0.000 0.926 12 F CB 1.322 40.323 39.000 0.001 0.000 1.168 12 F HN 0.186 nan 8.300 nan 0.000 0.459 13 I N 2.210 122.839 120.570 0.098 0.000 2.371 13 I HA 0.202 4.376 4.170 0.007 0.000 0.282 13 I C 0.436 176.350 176.117 -0.338 0.000 1.031 13 I CA -0.121 61.109 61.300 -0.118 0.000 1.180 13 I CB 1.492 39.421 38.000 -0.117 0.000 1.336 13 I HN 0.809 nan 8.210 nan 0.000 0.467 14 T N -0.367 113.967 114.554 -0.366 0.000 3.044 14 T HA 0.083 4.437 4.350 0.007 0.000 0.260 14 T C 0.770 175.351 174.700 -0.198 0.000 1.019 14 T CA -0.242 61.536 62.100 -0.538 0.000 0.921 14 T CB 0.310 68.820 68.868 -0.598 0.000 1.053 14 T HN 0.355 nan 8.240 nan 0.000 0.533 15 S N 1.563 117.150 115.700 -0.189 0.000 2.422 15 S HA 0.321 4.795 4.470 0.007 0.000 0.283 15 S C 1.306 175.828 174.600 -0.130 0.000 1.163 15 S CA -0.625 57.491 58.200 -0.140 0.000 1.054 15 S CB 0.931 64.030 63.200 -0.169 0.000 0.967 15 S HN 0.373 nan 8.310 nan 0.000 0.499 16 K N 4.092 124.445 120.400 -0.079 0.000 2.074 16 K HA -0.214 4.110 4.320 0.007 0.000 0.209 16 K C 1.683 178.235 176.600 -0.080 0.000 1.048 16 K CA 2.345 58.583 56.287 -0.082 0.000 0.926 16 K CB -0.673 31.795 32.500 -0.053 0.000 0.713 16 K HN 0.879 nan 8.250 nan 0.000 0.444 17 H N 0.066 119.056 119.070 -0.133 0.000 2.352 17 H HA -0.039 4.521 4.556 0.007 0.000 0.299 17 H C 1.462 176.700 175.328 -0.150 0.000 1.097 17 H CA 2.288 58.260 56.048 -0.127 0.000 1.311 17 H CB -0.049 29.633 29.762 -0.133 0.000 1.377 17 H HN 0.323 nan 8.280 nan 0.000 0.504 18 N N -0.124 118.451 118.700 -0.208 0.000 2.300 18 N HA -0.061 4.683 4.740 0.007 0.000 0.179 18 N C 2.015 177.452 175.510 -0.121 0.000 1.016 18 N CA 1.109 53.975 53.050 -0.306 0.000 0.876 18 N CB 0.066 38.160 38.487 -0.654 0.000 0.979 18 N HN 0.450 nan 8.380 nan 0.000 0.432 19 I N 1.170 121.645 120.570 -0.158 0.000 2.252 19 I HA -0.198 3.976 4.170 0.007 0.000 0.245 19 I C 1.458 177.533 176.117 -0.069 0.000 1.102 19 I CA 0.980 62.195 61.300 -0.142 0.000 1.385 19 I CB -0.144 37.670 38.000 -0.309 0.000 1.064 19 I HN -0.067 nan 8.210 nan 0.000 0.414 20 D N 1.275 121.601 120.400 -0.123 0.000 2.144 20 D HA -0.156 4.488 4.640 0.007 0.000 0.199 20 D C 2.155 178.400 176.300 -0.092 0.000 0.984 20 D CA 1.171 55.101 54.000 -0.115 0.000 0.834 20 D CB -0.159 40.553 40.800 -0.148 0.000 0.955 20 D HN 0.330 nan 8.370 nan 0.000 0.465 21 K N 0.304 120.640 120.400 -0.106 0.000 2.057 21 K HA -0.040 4.285 4.320 0.007 0.000 0.207 21 K C 2.348 178.969 176.600 0.036 0.000 1.049 21 K CA 0.612 56.874 56.287 -0.042 0.000 0.931 21 K CB -0.047 32.441 32.500 -0.019 0.000 0.714 21 K HN 0.203 nan 8.250 nan 0.000 0.440 22 I N 0.948 121.575 120.570 0.096 0.000 2.315 22 I HA -0.236 3.938 4.170 0.007 0.000 0.248 22 I C 2.286 178.436 176.117 0.056 0.000 1.117 22 I CA 0.834 62.214 61.300 0.133 0.000 1.404 22 I CB -0.165 37.998 38.000 0.271 0.000 1.071 22 I HN 0.157 nan 8.210 nan 0.000 0.419 23 M N -0.256 119.355 119.600 0.019 0.000 2.374 23 M HA -0.131 4.353 4.480 0.007 0.000 0.264 23 M C 2.315 178.567 176.300 -0.080 0.000 1.067 23 M CA 1.449 56.706 55.300 -0.072 0.000 1.103 23 M CB -1.518 31.033 32.600 -0.082 0.000 1.402 23 M HN 0.172 nan 8.290 nan 0.000 0.444 24 T N 1.361 115.890 114.554 -0.042 0.000 2.803 24 T HA -0.137 4.217 4.350 0.007 0.000 0.269 24 T C 1.266 175.954 174.700 -0.021 0.000 1.052 24 T CA 1.524 63.605 62.100 -0.032 0.000 1.136 24 T CB -0.230 68.627 68.868 -0.018 0.000 0.864 24 T HN 0.459 nan 8.240 nan 0.000 0.467 25 N N -0.023 118.671 118.700 -0.010 0.000 2.280 25 N HA 0.248 4.993 4.740 0.007 0.000 0.192 25 N C -0.125 175.380 175.510 -0.009 0.000 1.109 25 N CA 0.152 53.217 53.050 0.025 0.000 0.855 25 N CB 0.378 38.908 38.487 0.071 0.000 0.974 25 N HN 0.368 nan 8.380 nan 0.000 0.482 26 I N 1.660 122.130 120.570 -0.168 0.000 2.282 26 I HA 0.184 4.358 4.170 0.007 0.000 0.290 26 I C -0.153 175.764 176.117 -0.335 0.000 1.090 26 I CA -0.407 60.582 61.300 -0.518 0.000 1.231 26 I CB 0.539 38.165 38.000 -0.623 0.000 1.434 26 I HN -0.131 nan 8.210 nan 0.000 0.487 27 R N 7.356 127.771 120.500 -0.140 0.000 2.408 27 R HA 0.532 4.877 4.340 0.007 0.000 0.308 27 R C -0.954 175.371 176.300 0.041 0.000 1.210 27 R CA -0.233 55.867 56.100 -0.000 0.000 1.115 27 R CB 0.365 30.721 30.300 0.092 0.000 1.127 27 R HN 0.540 nan 8.270 nan 0.000 0.523 28 L N 3.258 124.459 121.223 -0.037 0.000 2.386 28 L HA 0.428 4.772 4.340 0.007 0.000 0.271 28 L C -0.108 176.755 176.870 -0.012 0.000 0.993 28 L CA -1.078 53.769 54.840 0.011 0.000 0.819 28 L CB 1.800 43.841 42.059 -0.030 0.000 1.294 28 L HN 0.603 nan 8.230 nan 0.000 0.414 29 N N 1.025 119.732 118.700 0.012 0.000 2.525 29 N HA 0.161 4.905 4.740 0.007 0.000 0.288 29 N C 0.361 175.828 175.510 -0.070 0.000 1.242 29 N CA -0.754 52.276 53.050 -0.033 0.000 0.905 29 N CB 1.054 39.531 38.487 -0.016 0.000 1.258 29 N HN 0.682 nan 8.380 nan 0.000 0.551 30 E N -0.363 119.730 120.200 -0.179 0.000 2.233 30 E HA -0.245 4.110 4.350 0.007 0.000 0.199 30 E C 0.469 176.947 176.600 -0.204 0.000 1.004 30 E CA 1.539 57.793 56.400 -0.243 0.000 0.819 30 E CB -0.468 29.002 29.700 -0.384 0.000 0.738 30 E HN 0.551 nan 8.360 nan 0.000 0.478 31 H N 0.442 119.544 119.070 0.052 0.000 2.539 31 H HA 0.186 4.746 4.556 0.007 0.000 0.269 31 H C -0.183 175.195 175.328 0.083 0.000 0.980 31 H CA 0.137 56.223 56.048 0.064 0.000 1.152 31 H CB 0.055 29.850 29.762 0.055 0.000 1.407 31 H HN 0.151 nan 8.280 nan 0.000 0.564 32 D N 1.566 122.065 120.400 0.165 0.000 2.304 32 D HA 0.074 4.718 4.640 0.007 0.000 0.250 32 D C 0.105 176.510 176.300 0.176 0.000 1.107 32 D CA -0.168 53.932 54.000 0.167 0.000 0.885 32 D CB 0.939 41.827 40.800 0.146 0.000 1.192 32 D HN 0.088 nan 8.370 nan 0.000 0.436 33 N N 1.176 120.004 118.700 0.213 0.000 2.479 33 N HA 0.318 5.063 4.740 0.007 0.000 0.285 33 N C -0.563 175.082 175.510 0.224 0.000 1.075 33 N CA -0.335 52.845 53.050 0.216 0.000 0.967 33 N CB 1.051 39.666 38.487 0.214 0.000 1.137 33 N HN 0.239 nan 8.380 nan 0.000 0.472 34 I N 2.306 122.952 120.570 0.126 0.000 2.509 34 I HA 0.382 4.557 4.170 0.007 0.000 0.293 34 I C -0.780 175.328 176.117 -0.015 0.000 1.020 34 I CA -0.611 60.778 61.300 0.149 0.000 1.088 34 I CB 0.987 39.066 38.000 0.132 0.000 1.267 34 I HN 0.342 nan 8.210 nan 0.000 0.430 35 F N 3.423 123.535 119.950 0.270 0.000 2.388 35 F HA 0.346 4.877 4.527 0.007 0.000 0.358 35 F C 0.709 176.625 175.800 0.193 0.000 1.122 35 F CA -0.627 57.503 58.000 0.218 0.000 1.056 35 F CB 1.250 40.439 39.000 0.316 0.000 1.155 35 F HN 0.452 nan 8.300 nan 0.000 0.461 36 E N 4.567 124.920 120.200 0.255 0.000 2.197 36 E HA 0.470 4.824 4.350 0.007 0.000 0.281 36 E C -0.997 175.701 176.600 0.162 0.000 0.995 36 E CA -0.551 55.995 56.400 0.244 0.000 0.808 36 E CB 0.977 30.838 29.700 0.267 0.000 1.093 36 E HN 0.589 nan 8.360 nan 0.000 0.394 37 I N 4.354 124.988 120.570 0.107 0.000 2.312 37 I HA 0.298 4.472 4.170 0.007 0.000 0.291 37 I C 0.640 176.788 176.117 0.051 0.000 1.031 37 I CA -0.041 61.295 61.300 0.059 0.000 1.293 37 I CB 1.002 39.017 38.000 0.025 0.000 1.403 37 I HN 0.925 nan 8.210 nan 0.000 0.484 38 G N 4.465 113.308 108.800 0.072 0.000 2.422 38 G HA2 -0.255 3.710 3.960 0.007 0.000 0.290 38 G HA3 -0.255 3.710 3.960 0.007 0.000 0.290 38 G C 0.797 175.799 174.900 0.169 0.000 1.059 38 G CA 0.341 45.502 45.100 0.101 0.000 1.242 38 G HN 0.851 nan 8.290 nan 0.000 0.520 39 S N -0.031 115.771 115.700 0.170 0.000 2.500 39 S HA 0.276 4.751 4.470 0.007 0.000 0.239 39 S C 2.637 177.391 174.600 0.257 0.000 0.989 39 S CA 1.158 59.483 58.200 0.209 0.000 0.951 39 S CB -0.188 63.089 63.200 0.129 0.000 0.759 39 S HN 2.592 nan 8.310 nan 0.000 0.523 40 G N 2.631 111.596 108.800 0.276 0.000 2.651 40 G HA2 -0.403 3.562 3.960 0.007 0.000 0.315 40 G HA3 -0.403 3.562 3.960 0.007 0.000 0.315 40 G C 0.531 175.567 174.900 0.227 0.000 1.258 40 G CA 0.698 46.046 45.100 0.413 0.000 1.002 40 G HN 0.480 nan 8.290 nan 0.000 0.551 41 K N 2.071 122.553 120.400 0.136 0.000 2.505 41 K HA 0.337 4.662 4.320 0.007 0.000 0.192 41 K C 1.750 178.344 176.600 -0.009 0.000 1.025 41 K CA 0.920 57.191 56.287 -0.027 0.000 1.086 41 K CB -0.224 32.179 32.500 -0.161 0.000 0.840 41 K HN 1.791 nan 8.250 nan 0.000 0.514 42 G N 1.009 109.852 108.800 0.071 0.000 2.143 42 G HA2 -0.290 3.674 3.960 0.007 0.000 0.249 42 G HA3 -0.290 3.674 3.960 0.007 0.000 0.249 42 G C 0.317 175.141 174.900 -0.127 0.000 0.981 42 G CA 0.533 45.604 45.100 -0.048 0.000 0.665 42 G HN 0.428 nan 8.290 nan 0.000 0.528 43 H N -0.894 118.122 119.070 -0.090 0.000 2.353 43 H HA 0.128 4.689 4.556 0.008 0.000 0.300 43 H C 2.250 177.411 175.328 -0.279 0.000 1.090 43 H CA 2.103 58.022 56.048 -0.215 0.000 1.327 43 H CB -0.284 29.301 29.762 -0.295 0.000 1.383 43 H HN 0.479 nan 8.280 nan 0.000 0.508 44 F N 0.117 120.114 119.950 0.079 0.000 2.234 44 F HA -0.091 4.441 4.527 0.008 0.000 0.296 44 F C 2.436 178.153 175.800 -0.138 0.000 1.089 44 F CA 1.162 59.127 58.000 -0.058 0.000 1.343 44 F CB -0.668 38.347 39.000 0.024 0.000 1.040 44 F HN 0.052 nan 8.300 nan 0.000 0.498 45 T N 0.826 115.430 114.554 0.083 0.000 2.737 45 T HA -0.237 4.117 4.350 0.007 0.000 0.269 45 T C 1.993 176.575 174.700 -0.195 0.000 1.040 45 T CA 1.446 63.510 62.100 -0.059 0.000 1.142 45 T CB -0.596 68.212 68.868 -0.100 0.000 0.861 45 T HN 0.124 nan 8.240 nan 0.000 0.456 46 L N 1.278 122.370 121.223 -0.218 0.000 2.141 46 L HA 0.006 4.351 4.340 0.007 0.000 0.209 46 L C 2.172 178.882 176.870 -0.267 0.000 1.094 46 L CA 1.711 56.384 54.840 -0.277 0.000 0.763 46 L CB -0.604 41.311 42.059 -0.241 0.000 0.908 46 L HN 0.039 nan 8.230 nan 0.000 0.437 47 E N -0.342 119.738 120.200 -0.200 0.000 2.158 47 E HA -0.099 4.256 4.350 0.007 0.000 0.191 47 E C 2.312 178.794 176.600 -0.195 0.000 0.982 47 E CA 1.039 57.329 56.400 -0.183 0.000 0.823 47 E CB -0.345 29.267 29.700 -0.147 0.000 0.766 47 E HN 0.505 nan 8.360 nan 0.000 0.468 48 L N 0.916 122.023 121.223 -0.194 0.000 2.056 48 L HA -0.143 4.201 4.340 0.007 0.000 0.207 48 L C 2.645 179.407 176.870 -0.181 0.000 1.078 48 L CA 1.249 55.981 54.840 -0.180 0.000 0.749 48 L CB -0.855 41.117 42.059 -0.146 0.000 0.901 48 L HN 0.065 nan 8.230 nan 0.000 0.433 49 V N -2.783 116.984 119.914 -0.245 0.000 2.407 49 V HA -0.270 3.855 4.120 0.007 0.000 0.248 49 V C 2.038 177.975 176.094 -0.261 0.000 1.055 49 V CA 1.475 63.617 62.300 -0.263 0.000 1.049 49 V CB -0.889 30.712 31.823 -0.370 0.000 0.662 49 V HN 0.488 nan 8.190 nan 0.000 0.455 50 Q N -0.104 119.500 119.800 -0.326 0.000 2.436 50 Q HA -0.061 4.283 4.340 0.007 0.000 0.209 50 Q C 2.285 178.208 176.000 -0.128 0.000 0.965 50 Q CA 1.299 56.972 55.803 -0.217 0.000 0.910 50 Q CB -0.007 28.612 28.738 -0.198 0.000 0.980 50 Q HN 0.666 nan 8.270 nan 0.000 0.491 51 R N -0.909 119.511 120.500 -0.134 0.000 2.191 51 R HA 0.133 4.478 4.340 0.007 0.000 0.196 51 R C -0.073 176.176 176.300 -0.085 0.000 0.991 51 R CA 0.619 56.655 56.100 -0.106 0.000 1.075 51 R CB 0.274 30.500 30.300 -0.123 0.000 1.040 51 R HN 0.077 nan 8.270 nan 0.000 0.526 52 C N -0.309 118.947 119.300 -0.073 0.000 2.505 52 C HA 0.391 4.855 4.460 0.007 0.000 0.358 52 C C 1.515 176.511 174.990 0.011 0.000 1.226 52 C CA -0.810 58.192 59.018 -0.026 0.000 1.900 52 C CB 1.514 29.252 27.740 -0.004 0.000 2.306 52 C HN 0.666 nan 8.230 nan 0.000 0.512 53 N N -0.416 118.325 118.700 0.068 0.000 2.069 53 N HA -0.121 4.624 4.740 0.007 0.000 0.191 53 N C -0.178 175.461 175.510 0.214 0.000 1.031 53 N CA 1.538 54.668 53.050 0.135 0.000 0.852 53 N CB 0.092 38.686 38.487 0.177 0.000 1.018 53 N HN 0.631 nan 8.380 nan 0.000 0.423 54 F N -0.149 119.811 119.950 0.018 0.000 2.665 54 F HA 0.426 4.957 4.527 0.007 0.000 0.308 54 F C -1.726 174.058 175.800 -0.026 0.000 1.112 54 F CA -0.818 57.186 58.000 0.006 0.000 0.972 54 F CB 1.562 40.556 39.000 -0.009 0.000 1.295 54 F HN -0.339 nan 8.300 nan 0.000 0.440 55 V N 3.481 123.028 119.914 -0.612 0.000 2.447 55 V HA 0.357 4.482 4.120 0.007 0.000 0.292 55 V C -0.593 175.288 176.094 -0.355 0.000 1.021 55 V CA -0.654 61.453 62.300 -0.321 0.000 0.850 55 V CB 1.527 33.234 31.823 -0.193 0.000 1.005 55 V HN 0.805 nan 8.190 nan 0.000 0.426 56 T N 4.951 119.381 114.554 -0.206 0.000 2.747 56 T HA 0.562 4.917 4.350 0.007 0.000 0.301 56 T C 0.394 175.076 174.700 -0.029 0.000 0.952 56 T CA -0.031 62.015 62.100 -0.089 0.000 0.983 56 T CB 0.935 69.682 68.868 -0.203 0.000 0.930 56 T HN 0.865 nan 8.240 nan 0.000 0.494 57 A N 4.608 127.444 122.820 0.027 0.000 2.301 57 A HA 0.672 4.996 4.320 0.007 0.000 0.298 57 A C 0.006 177.609 177.584 0.031 0.000 1.185 57 A CA -0.626 51.440 52.037 0.050 0.000 0.830 57 A CB 0.043 19.079 19.000 0.059 0.000 1.112 57 A HN 0.886 nan 8.150 nan 0.000 0.508 58 I N 2.214 122.784 120.570 -0.000 0.000 2.354 58 I HA 0.351 4.525 4.170 0.007 0.000 0.286 58 I C -0.313 175.815 176.117 0.018 0.000 1.007 58 I CA -0.276 60.992 61.300 -0.052 0.000 1.167 58 I CB 1.497 39.364 38.000 -0.222 0.000 1.320 58 I HN 0.694 nan 8.210 nan 0.000 0.458 59 E N 6.076 126.306 120.200 0.049 0.000 2.218 59 E HA 0.312 4.666 4.350 0.007 0.000 0.263 59 E C 0.065 176.710 176.600 0.076 0.000 0.879 59 E CA -0.424 56.019 56.400 0.072 0.000 0.762 59 E CB 1.760 31.513 29.700 0.089 0.000 1.166 59 E HN 0.631 nan 8.360 nan 0.000 0.415 60 I N 2.537 123.150 120.570 0.071 0.000 2.546 60 I HA -0.032 4.142 4.170 0.007 0.000 0.255 60 I C 0.280 176.449 176.117 0.087 0.000 1.163 60 I CA 0.687 62.032 61.300 0.074 0.000 1.457 60 I CB 0.358 38.394 38.000 0.060 0.000 1.092 60 I HN 0.511 nan 8.210 nan 0.000 0.434 61 D N 0.092 120.542 120.400 0.084 0.000 2.325 61 D HA -0.072 4.573 4.640 0.007 0.000 0.251 61 D C 1.069 177.412 176.300 0.071 0.000 1.196 61 D CA -0.029 54.016 54.000 0.075 0.000 0.866 61 D CB 0.958 41.797 40.800 0.065 0.000 1.101 61 D HN 0.393 nan 8.370 nan 0.000 0.476 62 H N 4.421 123.526 119.070 0.059 0.000 2.387 62 H HA -0.109 4.452 4.556 0.008 0.000 0.299 62 H C 1.500 176.860 175.328 0.053 0.000 1.090 62 H CA 1.543 57.623 56.048 0.054 0.000 1.332 62 H CB 0.355 30.144 29.762 0.045 0.000 1.386 62 H HN 0.167 nan 8.280 nan 0.000 0.516 63 K N 1.178 121.153 120.400 -0.709 0.000 2.002 63 K HA -0.070 4.255 4.320 0.007 0.000 0.209 63 K C 2.369 178.870 176.600 -0.164 0.000 1.048 63 K CA 1.519 57.496 56.287 -0.518 0.000 0.930 63 K CB -0.628 31.657 32.500 -0.359 0.000 0.714 63 K HN 0.485 nan 8.250 nan 0.000 0.438 64 L N 0.545 121.725 121.223 -0.072 0.000 2.081 64 L HA -0.287 4.057 4.340 0.007 0.000 0.212 64 L C 2.726 179.608 176.870 0.020 0.000 1.080 64 L CA 1.256 56.100 54.840 0.006 0.000 0.754 64 L CB -0.549 41.562 42.059 0.087 0.000 0.893 64 L HN 0.199 nan 8.230 nan 0.000 0.433 65 C N -0.489 118.833 119.300 0.038 0.000 2.425 65 C HA -0.174 4.291 4.460 0.007 0.000 0.277 65 C C 2.860 177.886 174.990 0.059 0.000 1.280 65 C CA 0.767 59.825 59.018 0.068 0.000 1.744 65 C CB -0.622 27.179 27.740 0.102 0.000 1.989 65 C HN 0.416 nan 8.230 nan 0.000 0.491 66 K N 1.229 121.654 120.400 0.042 0.000 2.001 66 K HA -0.099 4.225 4.320 0.007 0.000 0.208 66 K C 1.997 178.602 176.600 0.008 0.000 1.048 66 K CA 2.005 58.317 56.287 0.041 0.000 0.932 66 K CB -0.842 31.679 32.500 0.035 0.000 0.715 66 K HN 0.407 nan 8.250 nan 0.000 0.437 67 T N 0.162 114.703 114.554 -0.022 0.000 2.699 67 T HA -0.151 4.204 4.350 0.007 0.000 0.268 67 T C 1.723 176.384 174.700 -0.066 0.000 1.036 67 T CA 2.032 64.101 62.100 -0.052 0.000 1.147 67 T CB -0.605 68.219 68.868 -0.074 0.000 0.862 67 T HN 0.362 nan 8.240 nan 0.000 0.446 68 T N 1.981 116.507 114.554 -0.046 0.000 2.674 68 T HA -0.103 4.252 4.350 0.007 0.000 0.265 68 T C 1.965 176.599 174.700 -0.110 0.000 1.039 68 T CA 1.320 63.372 62.100 -0.080 0.000 1.150 68 T CB -0.328 68.521 68.868 -0.032 0.000 0.864 68 T HN 0.546 nan 8.240 nan 0.000 0.427 69 E N 1.008 121.204 120.200 -0.007 0.000 2.118 69 E HA -0.151 4.204 4.350 0.007 0.000 0.195 69 E C 2.296 178.909 176.600 0.022 0.000 0.992 69 E CA 0.939 57.386 56.400 0.077 0.000 0.804 69 E CB -0.141 29.657 29.700 0.163 0.000 0.741 69 E HN 0.382 nan 8.360 nan 0.000 0.458 70 N N 0.971 119.663 118.700 -0.013 0.000 2.120 70 N HA -0.167 4.577 4.740 0.007 0.000 0.188 70 N C 1.663 177.130 175.510 -0.072 0.000 1.024 70 N CA 0.954 53.987 53.050 -0.028 0.000 0.852 70 N CB -0.195 38.270 38.487 -0.037 0.000 1.003 70 N HN 0.110 nan 8.380 nan 0.000 0.424 71 K N 0.881 121.206 120.400 -0.125 0.000 2.147 71 K HA 0.032 4.356 4.320 0.007 0.000 0.205 71 K C 1.299 177.802 176.600 -0.161 0.000 1.049 71 K CA 0.717 56.903 56.287 -0.168 0.000 0.936 71 K CB 0.042 32.399 32.500 -0.239 0.000 0.722 71 K HN 0.116 nan 8.250 nan 0.000 0.446 72 L N 0.649 121.736 121.223 -0.226 0.000 2.653 72 L HA 0.050 4.395 4.340 0.007 0.000 0.231 72 L C 1.675 178.540 176.870 -0.008 0.000 1.153 72 L CA -0.335 54.348 54.840 -0.262 0.000 0.933 72 L CB 0.363 41.800 42.059 -1.036 0.000 1.175 72 L HN 0.014 nan 8.230 nan 0.000 0.473 73 V N 0.486 120.407 119.914 0.011 0.000 2.313 73 V HA -0.350 3.774 4.120 0.007 0.000 0.253 73 V C 1.722 177.832 176.094 0.026 0.000 1.070 73 V CA 2.380 64.712 62.300 0.054 0.000 1.057 73 V CB -0.103 31.722 31.823 0.002 0.000 0.653 73 V HN 0.546 nan 8.190 nan 0.000 0.450 74 D N -1.767 118.586 120.400 -0.078 0.000 2.319 74 D HA 0.074 4.718 4.640 0.007 0.000 0.230 74 D C 0.244 176.294 176.300 -0.417 0.000 1.094 74 D CA 0.164 54.026 54.000 -0.229 0.000 0.856 74 D CB -0.134 40.480 40.800 -0.310 0.000 0.915 74 D HN 0.606 nan 8.370 nan 0.000 0.517 75 H N -0.351 118.779 119.070 0.101 0.000 2.679 75 H HA 0.226 4.787 4.556 0.008 0.000 0.367 75 H C 0.168 175.660 175.328 0.273 0.000 1.162 75 H CA -0.446 55.691 56.048 0.149 0.000 1.181 75 H CB 2.050 31.863 29.762 0.084 0.000 1.693 75 H HN -0.055 nan 8.280 nan 0.000 0.538 76 D N -0.043 120.526 120.400 0.282 0.000 2.479 76 D HA -0.080 4.564 4.640 0.007 0.000 0.216 76 D C 0.677 177.004 176.300 0.045 0.000 1.110 76 D CA 0.142 54.206 54.000 0.107 0.000 0.841 76 D CB 0.650 41.486 40.800 0.060 0.000 1.040 76 D HN 0.520 nan 8.370 nan 0.000 0.505 77 N N 1.406 120.188 118.700 0.137 0.000 2.843 77 N HA 0.027 4.772 4.740 0.007 0.000 0.284 77 N C -0.182 175.105 175.510 -0.371 0.000 1.274 77 N CA -0.214 52.864 53.050 0.047 0.000 1.045 77 N CB -0.647 37.909 38.487 0.116 0.000 1.370 77 N HN 0.136 nan 8.380 nan 0.000 0.525 78 F N -1.531 118.061 119.950 -0.596 0.000 2.894 78 F HA 0.678 5.209 4.527 0.008 0.000 0.332 78 F C -1.115 174.355 175.800 -0.551 0.000 1.192 78 F CA -1.236 56.242 58.000 -0.870 0.000 0.980 78 F CB 1.236 39.986 39.000 -0.417 0.000 1.448 78 F HN 0.063 nan 8.300 nan 0.000 0.514 79 Q N 1.327 121.020 119.800 -0.178 0.000 2.507 79 Q HA 0.501 4.846 4.340 0.007 0.000 0.248 79 Q C -2.628 173.476 176.000 0.173 0.000 0.941 79 Q CA -0.627 55.155 55.803 -0.036 0.000 1.003 79 Q CB 2.436 31.271 28.738 0.162 0.000 1.517 79 Q HN 0.790 nan 8.270 nan 0.000 0.443 80 V N 5.414 125.450 119.914 0.203 0.000 2.334 80 V HA 0.440 4.565 4.120 0.007 0.000 0.281 80 V C -0.186 175.986 176.094 0.130 0.000 1.016 80 V CA -0.499 61.908 62.300 0.178 0.000 0.832 80 V CB 1.175 33.120 31.823 0.203 0.000 0.999 80 V HN 0.673 nan 8.190 nan 0.000 0.439 81 L N 4.004 125.294 121.223 0.112 0.000 2.282 81 L HA 0.503 4.847 4.340 0.007 0.000 0.288 81 L C 0.330 177.259 176.870 0.099 0.000 1.033 81 L CA -0.521 54.389 54.840 0.115 0.000 0.807 81 L CB 1.298 43.448 42.059 0.151 0.000 1.209 81 L HN 0.561 nan 8.230 nan 0.000 0.423 82 N N 4.303 123.067 118.700 0.106 0.000 2.807 82 N HA 0.216 4.961 4.740 0.007 0.000 0.259 82 N C -1.007 174.563 175.510 0.100 0.000 1.149 82 N CA 0.074 53.186 53.050 0.104 0.000 1.042 82 N CB 0.185 38.742 38.487 0.117 0.000 1.367 82 N HN 0.569 nan 8.380 nan 0.000 0.516 83 K N 0.346 120.803 120.400 0.094 0.000 2.469 83 K HA 0.245 4.570 4.320 0.007 0.000 0.268 83 K C -1.496 175.154 176.600 0.083 0.000 1.027 83 K CA -0.974 55.374 56.287 0.103 0.000 0.893 83 K CB 1.157 33.755 32.500 0.163 0.000 1.460 83 K HN 0.202 nan 8.250 nan 0.000 0.449 84 D N 1.523 121.976 120.400 0.088 0.000 2.295 84 D HA 0.071 4.715 4.640 0.007 0.000 0.248 84 D C 0.728 177.081 176.300 0.089 0.000 1.154 84 D CA -0.279 53.765 54.000 0.073 0.000 0.857 84 D CB 1.217 42.055 40.800 0.063 0.000 1.117 84 D HN 0.418 nan 8.370 nan 0.000 0.468 85 I N 5.006 125.617 120.570 0.068 0.000 2.163 85 I HA -0.265 3.910 4.170 0.007 0.000 0.243 85 I C 2.003 178.203 176.117 0.139 0.000 1.085 85 I CA 1.453 62.803 61.300 0.085 0.000 1.347 85 I CB -0.116 37.933 38.000 0.081 0.000 1.044 85 I HN 0.574 nan 8.210 nan 0.000 0.408 86 L N -0.202 121.084 121.223 0.105 0.000 2.129 86 L HA -0.237 4.108 4.340 0.007 0.000 0.212 86 L C 2.271 179.202 176.870 0.102 0.000 1.087 86 L CA 1.104 56.007 54.840 0.104 0.000 0.757 86 L CB -0.872 41.226 42.059 0.066 0.000 0.896 86 L HN 0.363 nan 8.230 nan 0.000 0.434 87 Q N -0.780 119.074 119.800 0.090 0.000 2.376 87 Q HA 0.074 4.418 4.340 0.007 0.000 0.206 87 Q C 0.570 176.591 176.000 0.034 0.000 0.921 87 Q CA 0.001 55.839 55.803 0.058 0.000 0.911 87 Q CB -0.153 28.613 28.738 0.045 0.000 1.032 87 Q HN 0.268 nan 8.270 nan 0.000 0.510 88 F N 2.667 122.547 119.950 -0.117 0.000 2.629 88 F HA -0.075 4.457 4.527 0.007 0.000 0.377 88 F C 0.661 176.259 175.800 -0.337 0.000 1.101 88 F CA 0.436 58.277 58.000 -0.266 0.000 1.301 88 F CB 0.533 39.273 39.000 -0.434 0.000 1.062 88 F HN -0.258 nan 8.300 nan 0.000 0.583 89 K N 7.099 126.840 120.400 -1.097 0.000 2.347 89 K HA 0.280 4.605 4.320 0.007 0.000 0.262 89 K C -1.045 175.034 176.600 -0.869 0.000 1.052 89 K CA -0.522 55.349 56.287 -0.692 0.000 0.946 89 K CB 0.206 32.455 32.500 -0.419 0.000 1.220 89 K HN 0.439 nan 8.250 nan 0.000 0.450 90 F N 3.956 123.715 119.950 -0.319 0.000 2.490 90 F HA 0.173 4.705 4.527 0.008 0.000 0.336 90 F C -1.447 174.203 175.800 -0.249 0.000 1.178 90 F CA -1.535 56.278 58.000 -0.312 0.000 1.301 90 F CB -0.076 38.818 39.000 -0.177 0.000 1.175 90 F HN 0.485 nan 8.300 nan 0.000 0.593 91 P HA 0.087 nan 4.420 nan 0.000 0.269 91 P C -0.269 177.142 177.300 0.183 0.000 1.215 91 P CA -0.018 63.092 63.100 0.017 0.000 0.780 91 P CB 0.667 32.374 31.700 0.011 0.000 0.898 92 K N 0.809 121.295 120.400 0.142 0.000 2.367 92 K HA 0.140 4.465 4.320 0.007 0.000 0.195 92 K C -0.030 176.654 176.600 0.141 0.000 1.060 92 K CA 0.461 56.835 56.287 0.146 0.000 1.022 92 K CB 0.161 32.712 32.500 0.085 0.000 0.894 92 K HN 0.360 nan 8.250 nan 0.000 0.540 93 N N 1.363 120.146 118.700 0.139 0.000 2.599 93 N HA 0.089 4.834 4.740 0.007 0.000 0.309 93 N C -1.476 174.124 175.510 0.150 0.000 1.743 93 N CA -0.183 52.937 53.050 0.116 0.000 0.918 93 N CB 1.028 39.560 38.487 0.075 0.000 1.339 93 N HN 0.021 nan 8.380 nan 0.000 0.493 94 Q N -0.224 119.720 119.800 0.240 0.000 2.377 94 Q HA 0.465 4.810 4.340 0.007 0.000 0.279 94 Q C -1.291 174.922 176.000 0.355 0.000 1.049 94 Q CA -0.633 55.346 55.803 0.294 0.000 0.825 94 Q CB 1.525 30.468 28.738 0.340 0.000 1.401 94 Q HN 0.122 nan 8.270 nan 0.000 0.404 95 S N 2.937 118.795 115.700 0.262 0.000 2.430 95 S HA 0.529 5.004 4.470 0.007 0.000 0.289 95 S C -1.322 173.472 174.600 0.324 0.000 1.143 95 S CA -0.322 57.980 58.200 0.169 0.000 1.067 95 S CB -0.080 63.186 63.200 0.110 0.000 0.964 95 S HN 0.443 nan 8.310 nan 0.000 0.485 96 Y N 0.451 120.866 120.300 0.191 0.000 2.625 96 Y HA 0.761 5.316 4.550 0.008 0.000 0.338 96 Y C -0.886 175.148 175.900 0.224 0.000 1.123 96 Y CA -1.460 56.802 58.100 0.270 0.000 1.046 96 Y CB 1.052 39.815 38.460 0.505 0.000 1.299 96 Y HN 0.300 nan 8.280 nan 0.000 0.464 97 K N 1.503 122.149 120.400 0.410 0.000 2.400 97 K HA 0.769 5.093 4.320 0.007 0.000 0.246 97 K C -1.561 175.280 176.600 0.402 0.000 0.995 97 K CA -0.914 55.537 56.287 0.273 0.000 0.840 97 K CB 3.001 35.642 32.500 0.235 0.000 1.293 97 K HN 0.697 nan 8.250 nan 0.000 0.445 98 I N 1.381 122.127 120.570 0.294 0.000 2.608 98 I HA 0.437 4.611 4.170 0.007 0.000 0.295 98 I C -1.246 175.051 176.117 0.301 0.000 1.049 98 I CA -0.909 60.572 61.300 0.302 0.000 1.063 98 I CB 1.590 39.685 38.000 0.158 0.000 1.248 98 I HN 0.502 nan 8.210 nan 0.000 0.424 99 F N 3.927 123.975 119.950 0.163 0.000 2.565 99 F HA 0.872 5.403 4.527 0.007 0.000 0.313 99 F C -0.422 175.405 175.800 0.044 0.000 1.091 99 F CA -0.330 57.728 58.000 0.097 0.000 0.915 99 F CB 2.318 41.333 39.000 0.025 0.000 1.208 99 F HN 0.425 nan 8.300 nan 0.000 0.453 100 G N 3.221 111.081 108.800 -1.567 0.000 2.717 100 G HA2 0.258 4.222 3.960 0.007 0.000 0.300 100 G HA3 0.258 4.222 3.960 0.007 0.000 0.300 100 G C -2.502 171.881 174.900 -0.862 0.000 1.424 100 G CA -1.058 43.449 45.100 -0.989 0.000 1.033 100 G HN 0.762 nan 8.290 nan 0.000 0.577 101 N N 1.701 120.100 118.700 -0.502 0.000 2.589 101 N HA 0.427 5.171 4.740 0.007 0.000 0.232 101 N C 0.358 175.837 175.510 -0.052 0.000 1.015 101 N CA -0.768 52.175 53.050 -0.177 0.000 0.931 101 N CB 0.333 38.854 38.487 0.057 0.000 1.150 101 N HN 0.694 nan 8.380 nan 0.000 0.512 102 I N -0.117 120.406 120.570 -0.078 0.000 2.664 102 I HA 0.720 4.895 4.170 0.007 0.000 0.308 102 I C -2.212 173.871 176.117 -0.057 0.000 0.984 102 I CA -2.525 58.737 61.300 -0.064 0.000 1.213 102 I CB 1.175 39.119 38.000 -0.093 0.000 1.379 102 I HN 0.232 nan 8.210 nan 0.000 0.501 103 P HA 0.040 nan 4.420 nan 0.000 0.271 103 P C -0.308 176.937 177.300 -0.092 0.000 1.216 103 P CA -0.019 63.038 63.100 -0.072 0.000 0.771 103 P CB 0.303 31.961 31.700 -0.071 0.000 0.864 104 Y N 4.635 124.808 120.300 -0.212 0.000 2.224 104 Y HA -0.245 4.309 4.550 0.007 0.000 0.289 104 Y C 1.859 177.616 175.900 -0.238 0.000 1.146 104 Y CA 1.895 59.835 58.100 -0.267 0.000 1.182 104 Y CB -0.597 37.731 38.460 -0.221 0.000 0.983 104 Y HN 0.372 nan 8.280 nan 0.000 0.524 105 N N 1.338 119.851 118.700 -0.312 0.000 2.348 105 N HA -0.187 4.558 4.740 0.007 0.000 0.185 105 N C 1.098 176.420 175.510 -0.314 0.000 1.019 105 N CA 1.977 54.818 53.050 -0.347 0.000 0.880 105 N CB -0.764 37.623 38.487 -0.166 0.000 0.965 105 N HN 0.683 nan 8.380 nan 0.000 0.437 106 I N -4.097 116.314 120.570 -0.266 0.000 3.817 106 I HA 0.364 4.539 4.170 0.007 0.000 0.325 106 I C 0.768 176.754 176.117 -0.219 0.000 1.550 106 I CA -0.531 60.652 61.300 -0.195 0.000 1.100 106 I CB 0.630 38.566 38.000 -0.107 0.000 1.216 106 I HN -0.244 nan 8.210 nan 0.000 0.481 107 S N 1.842 117.313 115.700 -0.382 0.000 2.359 107 S HA -0.175 4.300 4.470 0.007 0.000 0.223 107 S C 1.920 176.395 174.600 -0.208 0.000 1.039 107 S CA 2.652 60.573 58.200 -0.466 0.000 1.042 107 S CB -0.370 62.105 63.200 -1.208 0.000 0.915 107 S HN 0.647 nan 8.310 nan 0.000 0.439 108 T N 2.495 116.977 114.554 -0.119 0.000 2.635 108 T HA -0.149 4.206 4.350 0.007 0.000 0.267 108 T C 1.479 176.214 174.700 0.059 0.000 1.040 108 T CA 1.569 63.742 62.100 0.123 0.000 1.156 108 T CB -0.647 68.296 68.868 0.124 0.000 0.863 108 T HN 0.359 nan 8.240 nan 0.000 0.430 109 D N 0.907 121.309 120.400 0.003 0.000 2.123 109 D HA -0.040 4.604 4.640 0.007 0.000 0.196 109 D C 2.168 178.482 176.300 0.023 0.000 0.992 109 D CA 0.923 54.934 54.000 0.019 0.000 0.833 109 D CB -0.301 40.500 40.800 0.001 0.000 0.954 109 D HN 0.369 nan 8.370 nan 0.000 0.455 110 I N 0.811 121.380 120.570 -0.003 0.000 2.226 110 I HA -0.205 3.969 4.170 0.007 0.000 0.245 110 I C 2.607 178.722 176.117 -0.004 0.000 1.100 110 I CA 0.613 61.917 61.300 0.007 0.000 1.374 110 I CB -0.083 37.905 38.000 -0.020 0.000 1.057 110 I HN -0.051 nan 8.210 nan 0.000 0.413 111 I N 0.622 121.190 120.570 -0.004 0.000 2.394 111 I HA -0.250 3.925 4.170 0.007 0.000 0.251 111 I C 2.717 178.747 176.117 -0.144 0.000 1.136 111 I CA 1.225 62.501 61.300 -0.041 0.000 1.425 111 I CB -0.122 37.908 38.000 0.051 0.000 1.079 111 I HN 0.142 nan 8.210 nan 0.000 0.425 112 R N 0.355 120.803 120.500 -0.086 0.000 2.073 112 R HA -0.189 4.156 4.340 0.007 0.000 0.229 112 R C 2.265 178.517 176.300 -0.080 0.000 1.120 112 R CA 1.261 57.278 56.100 -0.140 0.000 0.967 112 R CB -0.329 30.048 30.300 0.129 0.000 0.862 112 R HN 0.115 nan 8.270 nan 0.000 0.436 113 K N 2.069 122.481 120.400 0.020 0.000 2.063 113 K HA -0.135 4.189 4.320 0.007 0.000 0.208 113 K C 1.862 178.486 176.600 0.040 0.000 1.048 113 K CA 1.588 57.927 56.287 0.088 0.000 0.928 113 K CB -0.318 32.261 32.500 0.132 0.000 0.713 113 K HN 0.385 nan 8.250 nan 0.000 0.442 114 I N -3.041 117.489 120.570 -0.066 0.000 3.226 114 I HA 0.021 4.195 4.170 0.007 0.000 0.277 114 I C 1.336 177.304 176.117 -0.248 0.000 1.243 114 I CA 0.355 61.530 61.300 -0.208 0.000 1.459 114 I CB 0.119 37.992 38.000 -0.212 0.000 1.093 114 I HN -0.140 nan 8.210 nan 0.000 0.453 115 V N 0.688 120.420 119.914 -0.302 0.000 2.575 115 V HA -0.009 4.116 4.120 0.007 0.000 0.242 115 V C 2.007 177.948 176.094 -0.256 0.000 1.045 115 V CA 1.477 63.543 62.300 -0.391 0.000 1.065 115 V CB -0.463 30.959 31.823 -0.668 0.000 0.717 115 V HN 0.304 nan 8.190 nan 0.000 0.467 116 F N -0.030 119.911 119.950 -0.014 0.000 2.619 116 F HA 0.216 4.747 4.527 0.007 0.000 0.293 116 F C 1.395 177.205 175.800 0.016 0.000 1.119 116 F CA 0.369 58.368 58.000 -0.002 0.000 1.445 116 F CB -0.158 38.839 39.000 -0.006 0.000 1.119 116 F HN 0.222 nan 8.300 nan 0.000 0.573 117 D N -0.270 120.236 120.400 0.176 0.000 2.788 117 D HA 0.202 4.847 4.640 0.007 0.000 0.289 117 D C -0.351 176.045 176.300 0.159 0.000 1.340 117 D CA 0.105 54.206 54.000 0.168 0.000 0.831 117 D CB 0.299 41.209 40.800 0.183 0.000 1.103 117 D HN -0.013 nan 8.370 nan 0.000 0.476 118 S N -0.313 115.415 115.700 0.047 0.000 2.570 118 S HA 0.432 4.907 4.470 0.007 0.000 0.270 118 S C -0.277 174.297 174.600 -0.043 0.000 1.149 118 S CA -0.874 57.295 58.200 -0.051 0.000 0.837 118 S CB 0.832 63.746 63.200 -0.478 0.000 1.124 118 S HN 0.236 nan 8.310 nan 0.000 0.465 119 I N 0.857 121.412 120.570 -0.024 0.000 3.707 119 I HA 0.680 4.854 4.170 0.007 0.000 0.330 119 I C 0.454 176.288 176.117 -0.471 0.000 1.572 119 I CA -0.797 60.414 61.300 -0.149 0.000 1.104 119 I CB 0.128 38.108 38.000 -0.032 0.000 1.240 119 I HN 0.572 nan 8.210 nan 0.000 0.475 120 A N 2.370 124.806 122.820 -0.640 0.000 2.531 120 A HA 0.058 4.382 4.320 0.007 0.000 0.236 120 A C 1.247 178.608 177.584 -0.372 0.000 1.062 120 A CA 0.565 52.158 52.037 -0.739 0.000 0.760 120 A CB 0.120 18.904 19.000 -0.361 0.000 0.995 120 A HN 0.679 nan 8.150 nan 0.000 0.501 121 D N 0.915 121.146 120.400 -0.282 0.000 2.327 121 D HA 0.021 4.665 4.640 0.007 0.000 0.205 121 D C 0.372 176.597 176.300 -0.126 0.000 0.989 121 D CA 0.563 54.465 54.000 -0.163 0.000 0.873 121 D CB 0.377 41.110 40.800 -0.111 0.000 0.955 121 D HN 0.673 nan 8.370 nan 0.000 0.515 122 E N -0.061 120.075 120.200 -0.106 0.000 2.275 122 E HA 0.547 4.901 4.350 0.007 0.000 0.270 122 E C -1.377 175.171 176.600 -0.087 0.000 0.882 122 E CA -0.621 55.713 56.400 -0.110 0.000 0.758 122 E CB 2.075 31.745 29.700 -0.049 0.000 1.195 122 E HN 0.014 nan 8.360 nan 0.000 0.419 123 I N 4.188 124.650 120.570 -0.179 0.000 2.478 123 I HA 0.304 4.478 4.170 0.007 0.000 0.287 123 I C -1.343 174.671 176.117 -0.172 0.000 1.042 123 I CA -0.814 60.423 61.300 -0.106 0.000 1.067 123 I CB 1.266 39.192 38.000 -0.123 0.000 1.233 123 I HN 0.524 nan 8.210 nan 0.000 0.431 124 Y N 6.639 126.949 120.300 0.017 0.000 2.334 124 Y HA 0.640 5.195 4.550 0.007 0.000 0.336 124 Y C -0.285 175.527 175.900 -0.146 0.000 0.960 124 Y CA -0.477 57.639 58.100 0.025 0.000 1.164 124 Y CB 1.440 40.025 38.460 0.209 0.000 1.155 124 Y HN 0.296 nan 8.280 nan 0.000 0.478 125 L N 4.649 125.868 121.223 -0.007 0.000 2.354 125 L HA 0.622 4.966 4.340 0.007 0.000 0.264 125 L C -0.827 175.998 176.870 -0.075 0.000 1.008 125 L CA -0.998 53.751 54.840 -0.152 0.000 0.819 125 L CB 2.675 44.681 42.059 -0.089 0.000 1.339 125 L HN 0.496 nan 8.230 nan 0.000 0.420 126 I N 3.157 123.652 120.570 -0.125 0.000 2.355 126 I HA 0.481 4.655 4.170 0.007 0.000 0.288 126 I C -0.343 175.803 176.117 0.049 0.000 0.999 126 I CA -0.636 60.676 61.300 0.019 0.000 1.163 126 I CB 1.746 39.781 38.000 0.059 0.000 1.316 126 I HN 0.350 nan 8.210 nan 0.000 0.454 127 V N 2.185 122.152 119.914 0.089 0.000 3.167 127 V HA 0.538 4.662 4.120 0.007 0.000 0.310 127 V C -0.345 175.801 176.094 0.088 0.000 1.207 127 V CA -1.008 61.342 62.300 0.083 0.000 1.059 127 V CB 1.857 33.798 31.823 0.197 0.000 1.079 127 V HN 0.621 nan 8.190 nan 0.000 0.446 128 E N 0.285 120.507 120.200 0.036 0.000 2.384 128 E HA 0.083 4.437 4.350 0.007 0.000 0.266 128 E C 0.161 176.819 176.600 0.096 0.000 1.012 128 E CA 0.270 56.655 56.400 -0.024 0.000 0.901 128 E CB 0.745 30.280 29.700 -0.274 0.000 0.967 128 E HN 0.774 nan 8.360 nan 0.000 0.435 129 Y N 3.509 123.794 120.300 -0.026 0.000 2.096 129 Y HA -0.313 4.241 4.550 0.006 0.000 0.278 129 Y C 2.094 177.995 175.900 0.003 0.000 1.192 129 Y CA 2.430 60.526 58.100 -0.007 0.000 1.143 129 Y CB -0.357 38.084 38.460 -0.030 0.000 0.963 129 Y HN 0.695 nan 8.280 nan 0.000 0.505 130 G N -1.183 107.704 108.800 0.144 0.000 2.394 130 G HA2 -0.311 3.653 3.960 0.007 0.000 0.214 130 G HA3 -0.311 3.653 3.960 0.007 0.000 0.214 130 G C 1.596 176.520 174.900 0.040 0.000 1.176 130 G CA 0.663 45.809 45.100 0.076 0.000 0.786 130 G HN 0.514 nan 8.290 nan 0.000 0.533 131 F N 2.608 122.544 119.950 -0.023 0.000 2.120 131 F HA -0.069 4.463 4.527 0.009 0.000 0.300 131 F C 2.764 178.543 175.800 -0.036 0.000 1.095 131 F CA 1.439 59.459 58.000 0.033 0.000 1.249 131 F CB -0.311 38.765 39.000 0.126 0.000 0.995 131 F HN 0.228 nan 8.300 nan 0.000 0.480 132 A N 0.419 123.205 122.820 -0.057 0.000 1.902 132 A HA -0.188 4.137 4.320 0.007 0.000 0.217 132 A C 2.283 179.707 177.584 -0.267 0.000 1.181 132 A CA 1.636 53.563 52.037 -0.183 0.000 0.623 132 A CB -0.624 18.293 19.000 -0.139 0.000 0.818 132 A HN 0.329 nan 8.150 nan 0.000 0.443 133 K N -0.250 119.987 120.400 -0.272 0.000 2.147 133 K HA -0.105 4.219 4.320 0.007 0.000 0.205 133 K C 1.965 178.449 176.600 -0.192 0.000 1.049 133 K CA 1.330 57.476 56.287 -0.236 0.000 0.936 133 K CB -0.251 32.126 32.500 -0.205 0.000 0.722 133 K HN 0.501 nan 8.250 nan 0.000 0.446 134 R N 0.463 120.833 120.500 -0.218 0.000 2.236 134 R HA 0.103 4.448 4.340 0.007 0.000 0.208 134 R C 2.224 178.366 176.300 -0.263 0.000 1.036 134 R CA 0.218 56.192 56.100 -0.210 0.000 1.001 134 R CB -0.085 30.106 30.300 -0.182 0.000 0.896 134 R HN 0.112 nan 8.270 nan 0.000 0.464 135 L N 0.386 121.402 121.223 -0.345 0.000 2.291 135 L HA -0.069 4.275 4.340 0.007 0.000 0.214 135 L C 1.492 178.230 176.870 -0.219 0.000 1.120 135 L CA 0.920 55.571 54.840 -0.315 0.000 0.799 135 L CB -0.014 41.837 42.059 -0.346 0.000 0.925 135 L HN 0.196 nan 8.230 nan 0.000 0.446 136 L N -0.792 120.317 121.223 -0.189 0.000 2.818 136 L HA 0.158 4.502 4.340 0.007 0.000 0.243 136 L C 0.452 177.256 176.870 -0.110 0.000 1.185 136 L CA -0.166 54.588 54.840 -0.144 0.000 0.988 136 L CB -0.131 41.852 42.059 -0.126 0.000 1.292 136 L HN 0.141 nan 8.230 nan 0.000 0.519 137 N N 1.042 119.671 118.700 -0.119 0.000 2.462 137 N HA 0.038 4.782 4.740 0.007 0.000 0.242 137 N C 1.065 176.526 175.510 -0.081 0.000 1.010 137 N CA 0.032 53.031 53.050 -0.085 0.000 0.939 137 N CB 1.438 39.873 38.487 -0.087 0.000 1.127 137 N HN 0.083 nan 8.380 nan 0.000 0.509 138 T N 0.308 114.834 114.554 -0.048 0.000 3.308 138 T HA 0.074 4.429 4.350 0.007 0.000 0.255 138 T C 0.921 175.586 174.700 -0.058 0.000 1.162 138 T CA 0.607 62.671 62.100 -0.059 0.000 1.031 138 T CB 0.011 68.883 68.868 0.007 0.000 0.973 138 T HN 0.228 nan 8.240 nan 0.000 0.544 139 K N 0.491 120.867 120.400 -0.040 0.000 2.353 139 K HA 0.248 4.572 4.320 0.007 0.000 0.195 139 K C 0.623 177.181 176.600 -0.070 0.000 1.031 139 K CA 0.031 56.307 56.287 -0.018 0.000 1.079 139 K CB 0.562 33.056 32.500 -0.010 0.000 0.857 139 K HN 0.376 nan 8.250 nan 0.000 0.535 140 R N 0.830 121.268 120.500 -0.103 0.000 2.474 140 R HA 0.150 4.494 4.340 0.007 0.000 0.295 140 R C 1.251 177.449 176.300 -0.170 0.000 0.980 140 R CA -0.010 56.023 56.100 -0.113 0.000 0.934 140 R CB 1.487 31.727 30.300 -0.100 0.000 1.101 140 R HN 0.031 nan 8.270 nan 0.000 0.469 141 S N 1.927 117.530 115.700 -0.162 0.000 2.383 141 S HA -0.160 4.315 4.470 0.007 0.000 0.227 141 S C 1.824 176.316 174.600 -0.180 0.000 1.026 141 S CA 0.682 58.713 58.200 -0.282 0.000 0.981 141 S CB -0.138 62.964 63.200 -0.163 0.000 0.818 141 S HN 0.526 nan 8.310 nan 0.000 0.472 142 L N 2.384 123.618 121.223 0.018 0.000 2.017 142 L HA 0.132 4.477 4.340 0.007 0.000 0.208 142 L C 2.728 179.629 176.870 0.051 0.000 1.073 142 L CA 1.790 56.713 54.840 0.138 0.000 0.745 142 L CB -1.425 40.678 42.059 0.073 0.000 0.894 142 L HN 0.359 nan 8.230 nan 0.000 0.432 143 A N -0.530 122.243 122.820 -0.077 0.000 1.908 143 A HA -0.187 4.138 4.320 0.007 0.000 0.218 143 A C 2.259 179.774 177.584 -0.116 0.000 1.181 143 A CA 2.081 54.044 52.037 -0.124 0.000 0.627 143 A CB -0.929 17.977 19.000 -0.156 0.000 0.818 143 A HN 0.524 nan 8.150 nan 0.000 0.445 144 L N -2.139 118.994 121.223 -0.150 0.000 2.093 144 L HA -0.139 4.205 4.340 0.007 0.000 0.208 144 L C 2.392 179.373 176.870 0.185 0.000 1.085 144 L CA 1.055 55.859 54.840 -0.059 0.000 0.755 144 L CB -0.584 41.210 42.059 -0.442 0.000 0.904 144 L HN 0.326 nan 8.230 nan 0.000 0.435 145 F N 0.004 120.082 119.950 0.213 0.000 2.234 145 F HA -0.114 4.418 4.527 0.009 0.000 0.299 145 F C 2.210 178.263 175.800 0.421 0.000 1.087 145 F CA 0.969 59.181 58.000 0.354 0.000 1.340 145 F CB -0.553 38.623 39.000 0.293 0.000 1.031 145 F HN -0.051 nan 8.300 nan 0.000 0.500 146 L N -1.204 120.252 121.223 0.388 0.000 2.162 146 L HA -0.113 4.231 4.340 0.007 0.000 0.205 146 L C 2.229 179.078 176.870 -0.036 0.000 1.086 146 L CA 0.803 55.727 54.840 0.140 0.000 0.778 146 L CB -0.575 41.455 42.059 -0.047 0.000 0.928 146 L HN 0.062 nan 8.230 nan 0.000 0.446 147 M N -0.297 119.152 119.600 -0.251 0.000 2.539 147 M HA -0.108 4.376 4.480 0.007 0.000 0.261 147 M C 2.106 178.097 176.300 -0.514 0.000 1.069 147 M CA 1.181 56.065 55.300 -0.693 0.000 1.081 147 M CB -0.378 31.250 32.600 -1.620 0.000 1.412 147 M HN 0.281 nan 8.290 nan 0.000 0.482 148 A N -0.276 122.550 122.820 0.011 0.000 2.123 148 A HA -0.007 4.318 4.320 0.007 0.000 0.214 148 A C 1.910 179.561 177.584 0.112 0.000 1.152 148 A CA 0.843 53.016 52.037 0.227 0.000 0.728 148 A CB 0.015 19.135 19.000 0.201 0.000 0.814 148 A HN 0.347 nan 8.150 nan 0.000 0.464 149 E N -0.897 119.358 120.200 0.091 0.000 2.453 149 E HA 0.190 4.544 4.350 0.007 0.000 0.211 149 E C 0.031 176.623 176.600 -0.014 0.000 0.897 149 E CA 0.891 57.335 56.400 0.074 0.000 1.063 149 E CB 1.150 30.954 29.700 0.174 0.000 1.080 149 E HN 0.495 nan 8.360 nan 0.000 0.512 150 V N -1.470 118.402 119.914 -0.070 0.000 3.188 150 V HA 0.534 4.659 4.120 0.007 0.000 0.305 150 V C -1.276 174.733 176.094 -0.143 0.000 1.232 150 V CA -1.184 61.051 62.300 -0.108 0.000 1.043 150 V CB 2.583 34.324 31.823 -0.136 0.000 1.068 150 V HN -0.240 nan 8.190 nan 0.000 0.439 151 D N 1.917 122.242 120.400 -0.126 0.000 2.193 151 D HA 0.640 5.285 4.640 0.007 0.000 0.244 151 D C -0.516 175.700 176.300 -0.139 0.000 1.064 151 D CA 0.076 54.000 54.000 -0.128 0.000 0.845 151 D CB 2.268 43.015 40.800 -0.089 0.000 1.148 151 D HN 0.606 nan 8.370 nan 0.000 0.464 152 I N 1.217 121.699 120.570 -0.146 0.000 2.377 152 I HA 0.253 4.427 4.170 0.007 0.000 0.293 152 I C 0.033 176.082 176.117 -0.113 0.000 0.987 152 I CA -0.368 60.847 61.300 -0.141 0.000 1.185 152 I CB 1.448 39.352 38.000 -0.159 0.000 1.341 152 I HN 0.041 nan 8.210 nan 0.000 0.455 153 S N 6.428 122.065 115.700 -0.105 0.000 2.571 153 S HA 0.576 5.050 4.470 0.007 0.000 0.284 153 S C -0.460 174.102 174.600 -0.063 0.000 1.128 153 S CA -0.543 57.611 58.200 -0.077 0.000 0.970 153 S CB 1.852 65.013 63.200 -0.065 0.000 1.039 153 S HN 0.361 nan 8.310 nan 0.000 0.485 154 I N 3.900 124.437 120.570 -0.055 0.000 2.297 154 I HA 0.212 4.386 4.170 0.007 0.000 0.291 154 I C 0.717 176.831 176.117 -0.005 0.000 1.033 154 I CA -0.296 60.979 61.300 -0.043 0.000 1.253 154 I CB 0.782 38.736 38.000 -0.077 0.000 1.396 154 I HN 0.625 nan 8.210 nan 0.000 0.476 155 L N 4.796 126.036 121.223 0.027 0.000 2.209 155 L HA 0.078 4.423 4.340 0.007 0.000 0.207 155 L C 0.825 177.729 176.870 0.056 0.000 1.094 155 L CA 0.477 55.350 54.840 0.055 0.000 0.790 155 L CB -0.334 41.787 42.059 0.104 0.000 0.932 155 L HN 0.797 nan 8.230 nan 0.000 0.447 156 S N -2.105 113.630 115.700 0.058 0.000 2.663 156 S HA 0.325 4.800 4.470 0.007 0.000 0.264 156 S C -1.093 173.550 174.600 0.071 0.000 1.112 156 S CA -0.910 57.327 58.200 0.061 0.000 0.823 156 S CB 1.698 64.934 63.200 0.060 0.000 1.111 156 S HN -0.061 nan 8.310 nan 0.000 0.476 157 M N 2.201 121.842 119.600 0.067 0.000 2.300 157 M HA 0.571 5.056 4.480 0.007 0.000 0.348 157 M C -1.599 174.685 176.300 -0.027 0.000 1.151 157 M CA -0.671 54.675 55.300 0.077 0.000 1.046 157 M CB 1.320 33.975 32.600 0.093 0.000 1.647 157 M HN 0.695 nan 8.290 nan 0.000 0.451 158 V N 7.843 127.747 119.914 -0.018 0.000 2.313 158 V HA 0.348 4.473 4.120 0.007 0.000 0.278 158 V C -2.250 173.731 176.094 -0.189 0.000 1.017 158 V CA -1.645 60.549 62.300 -0.176 0.000 0.823 158 V CB 1.130 32.970 31.823 0.028 0.000 1.010 158 V HN 0.717 nan 8.190 nan 0.000 0.443 159 P HA 0.080 nan 4.420 nan 0.000 0.266 159 P C 0.846 178.187 177.300 0.068 0.000 1.195 159 P CA -0.168 62.788 63.100 -0.239 0.000 0.768 159 P CB 0.470 31.992 31.700 -0.297 0.000 0.838 160 R N 2.383 122.988 120.500 0.175 0.000 2.152 160 R HA -0.182 4.163 4.340 0.007 0.000 0.232 160 R C 0.921 177.444 176.300 0.371 0.000 1.117 160 R CA 1.525 57.815 56.100 0.317 0.000 0.981 160 R CB -0.764 29.594 30.300 0.097 0.000 0.870 160 R HN 0.313 nan 8.270 nan 0.000 0.451 161 E N 0.522 120.894 120.200 0.288 0.000 2.265 161 E HA -0.144 4.210 4.350 0.007 0.000 0.196 161 E C 1.053 177.863 176.600 0.350 0.000 0.996 161 E CA 0.910 57.480 56.400 0.284 0.000 0.832 161 E CB -0.259 29.584 29.700 0.239 0.000 0.756 161 E HN 0.437 nan 8.360 nan 0.000 0.491 162 Y N -0.841 119.509 120.300 0.083 0.000 2.509 162 Y HA 0.042 4.597 4.550 0.008 0.000 0.293 162 Y C 0.351 176.166 175.900 -0.142 0.000 1.133 162 Y CA 0.017 58.075 58.100 -0.070 0.000 1.283 162 Y CB -0.287 38.057 38.460 -0.192 0.000 1.001 162 Y HN -0.078 nan 8.280 nan 0.000 0.555 163 F N -1.070 119.020 119.950 0.233 0.000 2.450 163 F HA 0.446 4.977 4.527 0.007 0.000 0.328 163 F C 0.349 176.249 175.800 0.168 0.000 1.068 163 F CA -0.810 57.286 58.000 0.161 0.000 1.007 163 F CB 0.961 40.014 39.000 0.087 0.000 1.251 163 F HN -0.156 nan 8.300 nan 0.000 0.492 164 H N 2.254 121.494 119.070 0.284 0.000 3.128 164 H HA 0.229 4.789 4.556 0.007 0.000 0.336 164 H C -3.001 172.413 175.328 0.142 0.000 1.026 164 H CA -1.775 54.380 56.048 0.178 0.000 1.376 164 H CB 2.474 32.321 29.762 0.143 0.000 1.882 164 H HN 0.299 nan 8.280 nan 0.000 0.479 165 P HA 0.010 nan 4.420 nan 0.000 0.267 165 P C -0.327 176.844 177.300 -0.215 0.000 1.200 165 P CA -0.204 62.526 63.100 -0.617 0.000 0.772 165 P CB 1.302 32.784 31.700 -0.364 0.000 0.855 166 K N 4.960 125.276 120.400 -0.140 0.000 2.351 166 K HA 0.108 4.433 4.320 0.007 0.000 0.287 166 K C -1.553 175.015 176.600 -0.053 0.000 1.068 166 K CA -1.321 54.968 56.287 0.002 0.000 0.998 166 K CB -0.277 32.251 32.500 0.047 0.000 0.968 166 K HN 0.360 nan 8.250 nan 0.000 0.464 167 P HA -0.025 nan 4.420 nan 0.000 0.271 167 P C -0.363 176.871 177.300 -0.111 0.000 1.233 167 P CA -0.104 62.902 63.100 -0.156 0.000 0.789 167 P CB 0.823 32.342 31.700 -0.303 0.000 0.951 168 K N -0.329 120.001 120.400 -0.116 0.000 2.217 168 K HA 0.024 4.348 4.320 0.007 0.000 0.202 168 K C 0.977 177.520 176.600 -0.096 0.000 1.051 168 K CA 1.016 57.249 56.287 -0.090 0.000 0.952 168 K CB -0.217 32.234 32.500 -0.082 0.000 0.736 168 K HN 0.444 nan 8.250 nan 0.000 0.453 169 V N -1.155 118.681 119.914 -0.131 0.000 3.046 169 V HA 0.403 4.527 4.120 0.007 0.000 0.316 169 V C -0.433 175.591 176.094 -0.116 0.000 1.104 169 V CA -1.424 60.802 62.300 -0.124 0.000 1.006 169 V CB 1.693 33.436 31.823 -0.132 0.000 1.058 169 V HN -0.044 nan 8.190 nan 0.000 0.440 170 N N 1.016 119.663 118.700 -0.088 0.000 2.424 170 N HA 0.508 5.253 4.740 0.007 0.000 0.257 170 N C -0.166 175.374 175.510 0.051 0.000 1.250 170 N CA -0.151 52.885 53.050 -0.024 0.000 0.946 170 N CB 1.389 39.832 38.487 -0.073 0.000 1.175 170 N HN 0.901 nan 8.380 nan 0.000 0.477 171 S N -0.656 115.126 115.700 0.138 0.000 2.677 171 S HA 0.619 5.094 4.470 0.007 0.000 0.304 171 S C -0.483 174.244 174.600 0.212 0.000 1.108 171 S CA -0.683 57.619 58.200 0.169 0.000 0.944 171 S CB 1.660 64.978 63.200 0.196 0.000 1.127 171 S HN 0.413 nan 8.310 nan 0.000 0.511 172 S N 0.874 116.671 115.700 0.161 0.000 2.568 172 S HA 0.603 5.077 4.470 0.007 0.000 0.293 172 S C -1.407 173.252 174.600 0.098 0.000 1.089 172 S CA -0.583 57.685 58.200 0.113 0.000 0.945 172 S CB 1.398 64.606 63.200 0.014 0.000 1.077 172 S HN 0.518 nan 8.310 nan 0.000 0.485 173 L N 4.742 126.019 121.223 0.090 0.000 2.255 173 L HA 0.638 4.983 4.340 0.007 0.000 0.289 173 L C -0.656 176.264 176.870 0.084 0.000 1.046 173 L CA -0.224 54.678 54.840 0.104 0.000 0.816 173 L CB -0.091 42.045 42.059 0.129 0.000 1.197 173 L HN 0.658 nan 8.230 nan 0.000 0.427 174 I N 1.925 122.532 120.570 0.063 0.000 2.750 174 I HA 0.671 4.846 4.170 0.007 0.000 0.308 174 I C -0.647 175.460 176.117 -0.015 0.000 1.016 174 I CA -0.992 60.315 61.300 0.012 0.000 1.098 174 I CB 1.819 39.804 38.000 -0.024 0.000 1.279 174 I HN 0.699 nan 8.210 nan 0.000 0.454 175 R N 4.818 125.256 120.500 -0.103 0.000 2.670 175 R HA 0.738 5.082 4.340 0.007 0.000 0.289 175 R C -1.886 174.273 176.300 -0.236 0.000 0.965 175 R CA -0.766 55.165 56.100 -0.282 0.000 0.899 175 R CB 1.918 31.997 30.300 -0.369 0.000 1.173 175 R HN 0.795 nan 8.270 nan 0.000 0.456 176 L N 3.704 124.766 121.223 -0.269 0.000 2.376 176 L HA 0.462 4.807 4.340 0.007 0.000 0.275 176 L C -1.140 175.606 176.870 -0.206 0.000 0.987 176 L CA -1.010 53.707 54.840 -0.205 0.000 0.828 176 L CB 2.069 44.020 42.059 -0.180 0.000 1.249 176 L HN 0.652 nan 8.230 nan 0.000 0.409 177 N N 2.219 120.819 118.700 -0.167 0.000 2.392 177 N HA 0.435 5.180 4.740 0.007 0.000 0.283 177 N C -0.583 174.862 175.510 -0.110 0.000 1.003 177 N CA -0.760 52.208 53.050 -0.137 0.000 0.892 177 N CB 1.931 40.350 38.487 -0.113 0.000 1.193 177 N HN 0.447 nan 8.380 nan 0.000 0.487 178 R N 1.672 122.110 120.500 -0.103 0.000 2.641 178 R HA 0.251 4.596 4.340 0.007 0.000 0.269 178 R C -0.168 176.099 176.300 -0.055 0.000 1.074 178 R CA -0.032 56.020 56.100 -0.081 0.000 1.133 178 R CB 0.449 30.696 30.300 -0.089 0.000 1.029 178 R HN 0.719 nan 8.270 nan 0.000 0.488 179 K N 1.373 121.752 120.400 -0.034 0.000 2.466 179 K HA 0.272 4.596 4.320 0.007 0.000 0.277 179 K C -1.406 175.193 176.600 -0.001 0.000 1.039 179 K CA -1.132 55.146 56.287 -0.016 0.000 0.904 179 K CB 0.920 33.414 32.500 -0.011 0.000 1.506 179 K HN 0.291 nan 8.250 nan 0.000 0.441 180 K N 1.620 122.024 120.400 0.007 0.000 2.412 180 K HA 0.024 4.349 4.320 0.007 0.000 0.284 180 K C -0.149 176.466 176.600 0.025 0.000 1.046 180 K CA 0.068 56.363 56.287 0.014 0.000 0.999 180 K CB 0.713 33.221 32.500 0.014 0.000 0.941 180 K HN 0.625 nan 8.250 nan 0.000 0.474 181 S N 3.427 119.144 115.700 0.029 0.000 2.573 181 S HA -0.029 4.445 4.470 0.007 0.000 0.297 181 S C 1.038 175.655 174.600 0.028 0.000 1.280 181 S CA -0.176 58.045 58.200 0.034 0.000 1.061 181 S CB 0.470 63.690 63.200 0.033 0.000 0.812 181 S HN 0.629 nan 8.310 nan 0.000 0.500 182 R N 2.461 122.983 120.500 0.037 0.000 2.276 182 R HA 0.252 4.596 4.340 0.007 0.000 0.196 182 R C -0.096 176.178 176.300 -0.043 0.000 0.961 182 R CA 0.365 56.483 56.100 0.030 0.000 1.024 182 R CB -0.255 30.115 30.300 0.117 0.000 0.940 182 R HN 0.523 nan 8.270 nan 0.000 0.480 183 I N 1.621 122.129 120.570 -0.103 0.000 2.389 183 I HA 0.122 4.296 4.170 0.007 0.000 0.288 183 I C 0.607 176.695 176.117 -0.048 0.000 0.999 183 I CA -1.139 60.064 61.300 -0.162 0.000 1.129 183 I CB 1.482 39.188 38.000 -0.490 0.000 1.288 183 I HN -0.063 nan 8.210 nan 0.000 0.444 184 S N 5.091 120.802 115.700 0.019 0.000 2.576 184 S HA 0.026 4.500 4.470 0.007 0.000 0.272 184 S C 1.309 175.953 174.600 0.073 0.000 1.352 184 S CA 0.025 58.260 58.200 0.057 0.000 1.021 184 S CB 0.725 63.965 63.200 0.068 0.000 0.887 184 S HN 0.715 nan 8.310 nan 0.000 0.542 185 H N 1.739 120.818 119.070 0.016 0.000 2.456 185 H HA -0.026 4.535 4.556 0.008 0.000 0.296 185 H C 1.731 177.079 175.328 0.034 0.000 1.079 185 H CA 1.892 57.950 56.048 0.017 0.000 1.322 185 H CB -0.106 29.664 29.762 0.013 0.000 1.388 185 H HN 0.799 nan 8.280 nan 0.000 0.538 186 K N 0.056 120.547 120.400 0.152 0.000 2.097 186 K HA -0.096 4.229 4.320 0.007 0.000 0.206 186 K C 0.963 177.611 176.600 0.080 0.000 1.049 186 K CA 1.471 57.828 56.287 0.116 0.000 0.933 186 K CB 0.225 32.784 32.500 0.099 0.000 0.717 186 K HN 0.289 nan 8.250 nan 0.000 0.442 187 D N 0.378 120.840 120.400 0.104 0.000 2.328 187 D HA -0.069 4.575 4.640 0.007 0.000 0.226 187 D C 1.188 177.589 176.300 0.167 0.000 1.066 187 D CA 0.246 54.367 54.000 0.202 0.000 0.861 187 D CB 0.313 41.330 40.800 0.360 0.000 0.912 187 D HN 0.231 nan 8.370 nan 0.000 0.521 188 K N 1.523 121.931 120.400 0.014 0.000 2.015 188 K HA -0.335 3.990 4.320 0.007 0.000 0.220 188 K C 2.029 178.674 176.600 0.075 0.000 1.055 188 K CA 2.125 58.386 56.287 -0.043 0.000 0.951 188 K CB 0.076 32.429 32.500 -0.244 0.000 0.725 188 K HN 0.200 nan 8.250 nan 0.000 0.449 189 Q N 0.550 120.396 119.800 0.076 0.000 1.948 189 Q HA -0.201 4.144 4.340 0.007 0.000 0.205 189 Q C 2.072 178.227 176.000 0.258 0.000 0.992 189 Q CA 1.720 57.599 55.803 0.127 0.000 0.849 189 Q CB -0.410 28.383 28.738 0.091 0.000 0.918 189 Q HN 0.202 nan 8.270 nan 0.000 0.421 190 K N -0.355 120.240 120.400 0.325 0.000 2.052 190 K HA -0.269 4.055 4.320 0.007 0.000 0.215 190 K C 2.165 179.133 176.600 0.612 0.000 1.053 190 K CA 1.994 58.595 56.287 0.525 0.000 0.934 190 K CB -0.528 32.317 32.500 0.574 0.000 0.717 190 K HN 0.274 nan 8.250 nan 0.000 0.450 191 Y N 2.301 122.764 120.300 0.272 0.000 2.128 191 Y HA -0.292 4.262 4.550 0.007 0.000 0.284 191 Y C 2.255 178.271 175.900 0.194 0.000 1.154 191 Y CA 1.620 59.628 58.100 -0.153 0.000 1.149 191 Y CB -0.499 37.722 38.460 -0.397 0.000 0.976 191 Y HN 0.170 nan 8.280 nan 0.000 0.505 192 N N -0.593 118.302 118.700 0.324 0.000 2.069 192 N HA -0.289 4.455 4.740 0.007 0.000 0.191 192 N C 1.967 177.656 175.510 0.298 0.000 1.031 192 N CA 1.902 55.180 53.050 0.379 0.000 0.852 192 N CB -0.782 37.825 38.487 0.199 0.000 1.018 192 N HN 0.519 nan 8.380 nan 0.000 0.423 193 Y N 0.708 121.113 120.300 0.174 0.000 2.114 193 Y HA -0.194 4.361 4.550 0.008 0.000 0.284 193 Y C 2.343 178.293 175.900 0.084 0.000 1.143 193 Y CA 1.670 59.852 58.100 0.137 0.000 1.135 193 Y CB -1.136 37.429 38.460 0.175 0.000 0.980 193 Y HN 0.040 nan 8.280 nan 0.000 0.499 194 F N -0.146 119.751 119.950 -0.089 0.000 2.120 194 F HA -0.263 4.268 4.527 0.006 0.000 0.300 194 F C 2.207 177.879 175.800 -0.214 0.000 1.095 194 F CA 1.895 59.707 58.000 -0.314 0.000 1.249 194 F CB -0.795 38.065 39.000 -0.233 0.000 0.995 194 F HN -0.061 nan 8.300 nan 0.000 0.480 195 V N 0.271 120.058 119.914 -0.211 0.000 2.287 195 V HA -0.372 3.753 4.120 0.007 0.000 0.248 195 V C 2.479 178.397 176.094 -0.294 0.000 1.053 195 V CA 2.013 64.113 62.300 -0.333 0.000 1.027 195 V CB -0.624 30.723 31.823 -0.792 0.000 0.646 195 V HN 0.303 nan 8.190 nan 0.000 0.447 196 M N -0.411 119.058 119.600 -0.219 0.000 2.067 196 M HA -0.168 4.316 4.480 0.007 0.000 0.260 196 M C 2.174 178.319 176.300 -0.258 0.000 1.069 196 M CA 1.820 57.016 55.300 -0.174 0.000 1.117 196 M CB -1.322 31.232 32.600 -0.078 0.000 1.334 196 M HN 0.194 nan 8.290 nan 0.000 0.407 197 K N -0.656 119.502 120.400 -0.402 0.000 2.209 197 K HA -0.152 4.172 4.320 0.007 0.000 0.204 197 K C 1.752 178.151 176.600 -0.335 0.000 1.048 197 K CA 0.798 56.837 56.287 -0.413 0.000 0.940 197 K CB -0.494 31.664 32.500 -0.570 0.000 0.729 197 K HN 0.516 nan 8.250 nan 0.000 0.451 198 W N 0.860 121.867 121.300 -0.488 0.000 2.453 198 W HA -0.079 4.584 4.660 0.005 0.000 0.289 198 W C 1.405 177.797 176.519 -0.211 0.000 1.215 198 W CA 1.493 58.651 57.345 -0.312 0.000 1.297 198 W CB 0.024 29.283 29.460 -0.336 0.000 1.113 198 W HN -0.042 nan 8.180 nan 0.000 0.551 199 V N -0.127 119.707 119.914 -0.133 0.000 2.626 199 V HA -0.155 3.969 4.120 0.007 0.000 0.252 199 V C 1.463 177.399 176.094 -0.263 0.000 1.067 199 V CA 1.964 64.160 62.300 -0.175 0.000 1.081 199 V CB -1.035 30.703 31.823 -0.141 0.000 0.686 199 V HN 0.089 nan 8.190 nan 0.000 0.468 200 N N 0.569 119.090 118.700 -0.297 0.000 2.398 200 N HA 0.088 4.833 4.740 0.007 0.000 0.188 200 N C 0.516 175.757 175.510 -0.449 0.000 1.122 200 N CA 0.478 53.347 53.050 -0.301 0.000 0.866 200 N CB 0.048 38.394 38.487 -0.235 0.000 0.970 200 N HN 0.634 nan 8.380 nan 0.000 0.462 201 K N 0.261 120.236 120.400 -0.708 0.000 3.209 201 K HA -0.183 4.141 4.320 0.007 0.000 0.289 201 K C -0.688 175.224 176.600 -1.147 0.000 1.191 201 K CA 0.644 56.151 56.287 -1.300 0.000 0.851 201 K CB -1.498 30.485 32.500 -0.862 0.000 1.242 201 K HN 0.406 nan 8.250 nan 0.000 0.480 202 E N 0.604 120.408 120.200 -0.660 0.000 2.594 202 E HA -0.012 4.342 4.350 0.007 0.000 0.300 202 E C 0.344 176.795 176.600 -0.247 0.000 1.568 202 E CA -0.268 55.906 56.400 -0.377 0.000 1.811 202 E CB -0.129 29.424 29.700 -0.244 0.000 1.458 202 E HN 0.254 nan 8.360 nan 0.000 0.470 203 Y N 0.927 121.185 120.300 -0.069 0.000 2.102 203 Y HA -0.316 4.239 4.550 0.008 0.000 0.280 203 Y C 1.969 177.951 175.900 0.137 0.000 1.178 203 Y CA 1.202 59.362 58.100 0.099 0.000 1.146 203 Y CB -0.553 37.966 38.460 0.098 0.000 0.968 203 Y HN 0.113 nan 8.280 nan 0.000 0.504 204 K N 0.720 121.230 120.400 0.183 0.000 2.089 204 K HA -0.198 4.126 4.320 0.007 0.000 0.210 204 K C 1.712 178.399 176.600 0.145 0.000 1.048 204 K CA 1.800 58.170 56.287 0.139 0.000 0.926 204 K CB -0.434 32.100 32.500 0.057 0.000 0.714 204 K HN 0.305 nan 8.250 nan 0.000 0.448 205 K N 0.374 120.835 120.400 0.102 0.000 2.442 205 K HA 0.009 4.333 4.320 0.007 0.000 0.198 205 K C 1.765 178.474 176.600 0.183 0.000 1.042 205 K CA 1.269 57.631 56.287 0.126 0.000 0.958 205 K CB -0.083 32.467 32.500 0.083 0.000 0.766 205 K HN 0.421 nan 8.250 nan 0.000 0.474 206 I N -4.465 116.194 120.570 0.148 0.000 4.323 206 I HA 0.285 4.459 4.170 0.007 0.000 0.328 206 I C -0.212 175.914 176.117 0.014 0.000 1.310 206 I CA -0.319 61.041 61.300 0.099 0.000 1.186 206 I CB 0.612 38.477 38.000 -0.226 0.000 1.130 206 I HN -0.248 nan 8.210 nan 0.000 0.411 207 F N 1.693 121.884 119.950 0.402 0.000 2.626 207 F HA 0.529 5.061 4.527 0.008 0.000 0.311 207 F C 0.367 176.281 175.800 0.190 0.000 1.088 207 F CA -0.991 57.209 58.000 0.334 0.000 0.949 207 F CB 1.799 41.084 39.000 0.475 0.000 1.322 207 F HN -0.096 nan 8.300 nan 0.000 0.461 208 T N -2.112 112.633 114.554 0.318 0.000 2.902 208 T HA 0.276 4.630 4.350 0.007 0.000 0.280 208 T C 1.090 175.867 174.700 0.129 0.000 0.992 208 T CA -0.692 61.491 62.100 0.139 0.000 1.015 208 T CB 1.573 70.457 68.868 0.027 0.000 1.044 208 T HN 0.763 nan 8.240 nan 0.000 0.520 209 K N 0.992 121.425 120.400 0.054 0.000 2.127 209 K HA -0.243 4.081 4.320 0.007 0.000 0.208 209 K C 1.615 178.247 176.600 0.053 0.000 1.047 209 K CA 2.220 58.518 56.287 0.019 0.000 0.927 209 K CB -0.296 32.194 32.500 -0.017 0.000 0.716 209 K HN 0.664 nan 8.250 nan 0.000 0.450 210 N N 0.169 118.879 118.700 0.017 0.000 2.173 210 N HA -0.082 4.662 4.740 0.007 0.000 0.184 210 N C 1.651 177.134 175.510 -0.045 0.000 1.025 210 N CA 1.083 54.131 53.050 -0.003 0.000 0.852 210 N CB -0.104 38.367 38.487 -0.027 0.000 0.998 210 N HN 0.228 nan 8.380 nan 0.000 0.427 211 Q N -0.118 119.579 119.800 -0.172 0.000 2.096 211 Q HA -0.219 4.126 4.340 0.007 0.000 0.208 211 Q C 1.703 177.541 176.000 -0.270 0.000 0.993 211 Q CA 1.601 57.158 55.803 -0.410 0.000 0.862 211 Q CB -0.362 28.006 28.738 -0.616 0.000 0.915 211 Q HN 0.372 nan 8.270 nan 0.000 0.416 212 F N 1.574 121.303 119.950 -0.367 0.000 2.091 212 F HA -0.268 4.263 4.527 0.007 0.000 0.299 212 F C 1.570 177.209 175.800 -0.269 0.000 1.103 212 F CA 1.905 59.622 58.000 -0.471 0.000 1.228 212 F CB -0.369 38.551 39.000 -0.134 0.000 0.984 212 F HN 0.093 nan 8.300 nan 0.000 0.477 213 N N 0.100 118.899 118.700 0.165 0.000 2.004 213 N HA -0.263 4.482 4.740 0.007 0.000 0.196 213 N C 1.421 176.918 175.510 -0.023 0.000 1.064 213 N CA 1.645 54.755 53.050 0.099 0.000 0.855 213 N CB -0.488 38.052 38.487 0.088 0.000 1.056 213 N HN 0.226 nan 8.380 nan 0.000 0.423 214 N N 0.592 119.291 118.700 -0.001 0.000 2.091 214 N HA -0.137 4.608 4.740 0.007 0.000 0.193 214 N C 1.700 177.217 175.510 0.011 0.000 1.021 214 N CA 1.189 54.252 53.050 0.022 0.000 0.862 214 N CB -0.410 38.128 38.487 0.085 0.000 1.018 214 N HN 0.122 nan 8.380 nan 0.000 0.429 215 S N 0.267 115.932 115.700 -0.058 0.000 2.370 215 S HA -0.017 4.458 4.470 0.007 0.000 0.226 215 S C 1.918 176.430 174.600 -0.148 0.000 1.033 215 S CA 0.746 58.883 58.200 -0.105 0.000 1.011 215 S CB -0.269 62.712 63.200 -0.367 0.000 0.852 215 S HN 0.258 nan 8.310 nan 0.000 0.457 216 L N 1.022 122.098 121.223 -0.244 0.000 2.027 216 L HA -0.098 4.247 4.340 0.007 0.000 0.206 216 L C 2.464 179.291 176.870 -0.072 0.000 1.074 216 L CA 1.229 55.955 54.840 -0.190 0.000 0.745 216 L CB -0.509 41.410 42.059 -0.233 0.000 0.898 216 L HN 0.259 nan 8.230 nan 0.000 0.433 217 K N -0.949 119.433 120.400 -0.030 0.000 2.057 217 K HA -0.223 4.102 4.320 0.007 0.000 0.207 217 K C 2.094 178.725 176.600 0.052 0.000 1.049 217 K CA 1.306 57.599 56.287 0.011 0.000 0.931 217 K CB -0.340 32.172 32.500 0.020 0.000 0.714 217 K HN 0.438 nan 8.250 nan 0.000 0.440 218 H N 0.092 119.122 119.070 -0.067 0.000 2.353 218 H HA -0.057 4.504 4.556 0.008 0.000 0.300 218 H C 1.836 177.118 175.328 -0.077 0.000 1.090 218 H CA 1.092 57.098 56.048 -0.069 0.000 1.327 218 H CB 0.234 29.948 29.762 -0.081 0.000 1.383 218 H HN 0.224 nan 8.280 nan 0.000 0.508 219 A N -0.083 122.671 122.820 -0.110 0.000 2.066 219 A HA 0.111 4.435 4.320 0.007 0.000 0.218 219 A C 2.009 179.524 177.584 -0.116 0.000 1.157 219 A CA 1.257 53.184 52.037 -0.183 0.000 0.670 219 A CB -0.483 18.421 19.000 -0.161 0.000 0.804 219 A HN 0.704 nan 8.150 nan 0.000 0.453 220 G N -1.246 107.515 108.800 -0.065 0.000 2.157 220 G HA2 -0.213 3.752 3.960 0.007 0.000 0.248 220 G HA3 -0.213 3.752 3.960 0.007 0.000 0.248 220 G C 0.159 175.046 174.900 -0.023 0.000 0.979 220 G CA 0.112 45.190 45.100 -0.037 0.000 0.650 220 G HN 0.476 nan 8.290 nan 0.000 0.529 221 I N 2.409 122.961 120.570 -0.029 0.000 2.494 221 I HA 0.143 4.318 4.170 0.007 0.000 0.289 221 I C 1.360 177.482 176.117 0.009 0.000 1.106 221 I CA 0.486 61.784 61.300 -0.003 0.000 1.369 221 I CB 0.608 38.605 38.000 -0.005 0.000 1.410 221 I HN 0.335 nan 8.210 nan 0.000 0.523 222 D N 3.870 124.284 120.400 0.023 0.000 2.380 222 D HA -0.016 4.629 4.640 0.007 0.000 0.212 222 D C 0.336 176.661 176.300 0.042 0.000 1.021 222 D CA 0.173 54.189 54.000 0.027 0.000 0.884 222 D CB 0.213 41.026 40.800 0.022 0.000 1.001 222 D HN 0.457 nan 8.370 nan 0.000 0.506 223 D N 0.051 120.481 120.400 0.051 0.000 2.505 223 D HA 0.200 4.845 4.640 0.007 0.000 0.250 223 D C 0.919 177.273 176.300 0.091 0.000 1.164 223 D CA -0.591 53.446 54.000 0.062 0.000 0.870 223 D CB 1.413 42.243 40.800 0.051 0.000 1.160 223 D HN -0.140 nan 8.370 nan 0.000 0.549 224 L N 3.050 124.338 121.223 0.108 0.000 2.549 224 L HA 0.013 4.357 4.340 0.007 0.000 0.230 224 L C 1.317 178.276 176.870 0.150 0.000 1.162 224 L CA 0.660 55.595 54.840 0.158 0.000 0.834 224 L CB -0.242 41.902 42.059 0.141 0.000 0.947 224 L HN 0.541 nan 8.230 nan 0.000 0.452 225 N N -0.586 118.174 118.700 0.101 0.000 2.280 225 N HA 0.001 4.746 4.740 0.007 0.000 0.192 225 N C 0.345 175.900 175.510 0.076 0.000 1.109 225 N CA -0.067 53.031 53.050 0.080 0.000 0.855 225 N CB 0.441 38.959 38.487 0.051 0.000 0.974 225 N HN 0.127 nan 8.380 nan 0.000 0.482 226 N N 1.607 120.359 118.700 0.087 0.000 2.716 226 N HA 0.145 4.890 4.740 0.007 0.000 0.245 226 N C -1.410 174.150 175.510 0.083 0.000 1.495 226 N CA -0.174 52.919 53.050 0.072 0.000 0.759 226 N CB 0.623 39.141 38.487 0.051 0.000 1.261 226 N HN 0.155 nan 8.380 nan 0.000 0.515 227 I N -0.508 120.128 120.570 0.109 0.000 2.460 227 I HA 0.607 4.782 4.170 0.007 0.000 0.298 227 I C 0.639 176.814 176.117 0.096 0.000 0.989 227 I CA -0.668 60.696 61.300 0.107 0.000 1.173 227 I CB 1.855 39.945 38.000 0.151 0.000 1.338 227 I HN 0.113 nan 8.210 nan 0.000 0.456 228 S N 4.309 120.060 115.700 0.084 0.000 2.632 228 S HA 0.275 4.750 4.470 0.007 0.000 0.267 228 S C 0.625 175.323 174.600 0.164 0.000 1.276 228 S CA -0.460 57.804 58.200 0.107 0.000 0.998 228 S CB 1.128 64.375 63.200 0.079 0.000 0.953 228 S HN 0.743 nan 8.310 nan 0.000 0.547 229 F N 1.239 121.217 119.950 0.047 0.000 2.216 229 F HA -0.004 4.526 4.527 0.006 0.000 0.300 229 F C 2.272 178.149 175.800 0.128 0.000 1.085 229 F CA 1.925 59.982 58.000 0.096 0.000 1.326 229 F CB -0.517 38.521 39.000 0.063 0.000 1.027 229 F HN 0.784 nan 8.300 nan 0.000 0.497 230 E N 0.414 120.661 120.200 0.078 0.000 2.051 230 E HA -0.235 4.119 4.350 0.007 0.000 0.192 230 E C 2.214 178.751 176.600 -0.106 0.000 0.991 230 E CA 1.773 58.151 56.400 -0.038 0.000 0.799 230 E CB -0.384 29.326 29.700 0.016 0.000 0.748 230 E HN 0.564 nan 8.360 nan 0.000 0.449 231 Q N -1.157 118.611 119.800 -0.053 0.000 2.084 231 Q HA -0.148 4.196 4.340 0.007 0.000 0.202 231 Q C 2.028 177.954 176.000 -0.123 0.000 0.978 231 Q CA 1.443 57.197 55.803 -0.082 0.000 0.844 231 Q CB -0.304 28.415 28.738 -0.031 0.000 0.898 231 Q HN 0.338 nan 8.270 nan 0.000 0.426 232 F N 0.860 120.657 119.950 -0.256 0.000 2.171 232 F HA -0.213 4.318 4.527 0.006 0.000 0.300 232 F C 1.821 177.451 175.800 -0.283 0.000 1.090 232 F CA 0.908 58.709 58.000 -0.332 0.000 1.293 232 F CB -0.159 38.642 39.000 -0.331 0.000 1.013 232 F HN 0.044 nan 8.300 nan 0.000 0.486 233 L N -0.318 120.643 121.223 -0.436 0.000 2.042 233 L HA -0.238 4.107 4.340 0.007 0.000 0.210 233 L C 2.686 179.378 176.870 -0.297 0.000 1.076 233 L CA 2.182 56.778 54.840 -0.408 0.000 0.749 233 L CB -1.440 40.396 42.059 -0.371 0.000 0.893 233 L HN 0.369 nan 8.230 nan 0.000 0.432 234 S N -0.440 115.095 115.700 -0.276 0.000 2.368 234 S HA -0.174 4.300 4.470 0.007 0.000 0.225 234 S C 2.103 176.553 174.600 -0.249 0.000 1.030 234 S CA 1.087 59.136 58.200 -0.252 0.000 0.999 234 S CB -0.054 62.992 63.200 -0.257 0.000 0.844 234 S HN 0.396 nan 8.310 nan 0.000 0.459 235 L N -0.061 120.987 121.223 -0.293 0.000 2.012 235 L HA -0.071 4.273 4.340 0.007 0.000 0.210 235 L C 2.368 179.071 176.870 -0.278 0.000 1.073 235 L CA 1.831 56.557 54.840 -0.191 0.000 0.748 235 L CB -0.718 41.189 42.059 -0.253 0.000 0.891 235 L HN 0.394 nan 8.230 nan 0.000 0.431 236 F N 0.846 120.330 119.950 -0.776 0.000 2.250 236 F HA -0.228 4.303 4.527 0.007 0.000 0.301 236 F C 2.319 177.848 175.800 -0.452 0.000 1.077 236 F CA 1.475 58.873 58.000 -1.003 0.000 1.348 236 F CB -0.461 38.110 39.000 -0.716 0.000 1.040 236 F HN 0.134 nan 8.300 nan 0.000 0.509 237 N N -0.543 117.880 118.700 -0.460 0.000 2.290 237 N HA -0.124 4.620 4.740 0.007 0.000 0.179 237 N C 1.870 177.172 175.510 -0.346 0.000 1.016 237 N CA 1.196 53.986 53.050 -0.433 0.000 0.871 237 N CB 0.062 38.396 38.487 -0.256 0.000 0.987 237 N HN 0.258 nan 8.380 nan 0.000 0.431 238 S N 0.241 115.811 115.700 -0.217 0.000 2.368 238 S HA -0.145 4.329 4.470 0.007 0.000 0.225 238 S C 1.707 176.244 174.600 -0.106 0.000 1.030 238 S CA 0.722 58.800 58.200 -0.203 0.000 0.999 238 S CB -0.555 62.637 63.200 -0.012 0.000 0.844 238 S HN 0.465 nan 8.310 nan 0.000 0.459 239 Y N 2.648 122.915 120.300 -0.055 0.000 2.114 239 Y HA -0.225 4.330 4.550 0.007 0.000 0.282 239 Y C 2.021 177.806 175.900 -0.191 0.000 1.165 239 Y CA 1.631 59.703 58.100 -0.047 0.000 1.148 239 Y CB -0.375 37.717 38.460 -0.613 0.000 0.972 239 Y HN 0.111 nan 8.280 nan 0.000 0.504 240 K N -0.431 119.650 120.400 -0.532 0.000 2.026 240 K HA -0.196 4.128 4.320 0.007 0.000 0.208 240 K C 2.013 178.391 176.600 -0.369 0.000 1.048 240 K CA 1.582 57.547 56.287 -0.536 0.000 0.929 240 K CB -0.583 31.581 32.500 -0.561 0.000 0.713 240 K HN 0.319 nan 8.250 nan 0.000 0.439 241 L N 0.513 121.523 121.223 -0.355 0.000 2.042 241 L HA -0.154 4.191 4.340 0.007 0.000 0.210 241 L C 1.833 178.557 176.870 -0.245 0.000 1.076 241 L CA 1.711 56.353 54.840 -0.329 0.000 0.749 241 L CB -0.406 41.386 42.059 -0.445 0.000 0.893 241 L HN 0.031 nan 8.230 nan 0.000 0.432 242 F N -0.132 119.747 119.950 -0.118 0.000 2.451 242 F HA -0.037 4.494 4.527 0.007 0.000 0.299 242 F C 0.952 176.679 175.800 -0.121 0.000 1.101 242 F CA 0.430 58.388 58.000 -0.070 0.000 1.436 242 F CB -0.496 38.525 39.000 0.036 0.000 1.074 242 F HN 0.221 nan 8.300 nan 0.000 0.553 243 N N 1.490 120.154 118.700 -0.059 0.000 2.841 243 N HA 0.103 4.848 4.740 0.007 0.000 0.257 243 N C -0.511 174.925 175.510 -0.123 0.000 1.396 243 N CA -0.112 52.869 53.050 -0.115 0.000 0.823 243 N CB 1.063 39.398 38.487 -0.252 0.000 1.162 243 N HN -0.109 nan 8.380 nan 0.000 0.503 244 K N 0.000 120.357 120.400 -0.072 0.000 2.780 244 K HA 0.000 4.324 4.320 0.007 0.000 0.191 244 K CA 0.000 56.247 56.287 -0.067 0.000 0.838 244 K CB 0.000 32.466 32.500 -0.056 0.000 1.064 244 K HN 0.000 nan 8.250 nan 0.000 0.543