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 3ncc_1_A DATA FIRST_RESID 14 DATA SEQUENCE MLRDLFDRAV VLSHYIHNLS SEMFSEFDKR YTHGRGFITK AINScHTSSL DATA SEQUENCE ATPEDKEQAQ QMNQKDFLSL IVSILRSWNE PLYHLVTEVR GMQEAPEAIL DATA SEQUENCE SKAVEIEEQT KRLLERMELI VSQVHPETKE NEIYPVWSGL PSLQMADEES DATA SEQUENCE RLSAYYNLLH cLRRDSHKID NYLKLLKcRI IHNNNc 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 14 M HA 0.000 nan 4.480 nan 0.000 0.227 14 M C 0.000 176.305 176.300 0.008 0.000 1.140 14 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 14 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 15 L N 1.598 122.836 121.223 0.026 0.000 2.034 15 L HA -0.273 4.067 4.340 0.000 0.000 0.217 15 L C 2.033 178.996 176.870 0.155 0.000 1.077 15 L CA 2.312 57.207 54.840 0.092 0.000 0.769 15 L CB -0.430 41.703 42.059 0.124 0.000 0.890 15 L HN 0.819 nan 8.230 nan 0.000 0.435 16 R N -0.421 120.135 120.500 0.093 0.000 2.096 16 R HA -0.157 4.184 4.340 0.000 0.000 0.235 16 R C 1.891 178.250 176.300 0.099 0.000 1.127 16 R CA 1.495 57.652 56.100 0.096 0.000 0.968 16 R CB -0.335 29.985 30.300 0.032 0.000 0.861 16 R HN 0.394 nan 8.270 nan 0.000 0.440 17 D N 0.511 120.945 120.400 0.056 0.000 2.149 17 D HA -0.077 4.563 4.640 0.000 0.000 0.201 17 D C 1.937 178.251 176.300 0.024 0.000 0.972 17 D CA 0.918 54.938 54.000 0.033 0.000 0.835 17 D CB 0.001 40.807 40.800 0.009 0.000 0.966 17 D HN 0.170 nan 8.370 nan 0.000 0.476 18 L N -0.399 120.826 121.223 0.003 0.000 2.027 18 L HA -0.133 4.207 4.340 0.000 0.000 0.206 18 L C 2.336 179.160 176.870 -0.077 0.000 1.074 18 L CA 0.728 55.525 54.840 -0.071 0.000 0.745 18 L CB -0.304 41.662 42.059 -0.155 0.000 0.898 18 L HN -0.062 nan 8.230 nan 0.000 0.433 19 F N 0.737 120.677 119.950 -0.017 0.000 2.102 19 F HA -0.252 4.276 4.527 0.000 0.000 0.298 19 F C 2.296 178.091 175.800 -0.009 0.000 1.105 19 F CA 1.620 59.612 58.000 -0.014 0.000 1.239 19 F CB -0.504 38.487 39.000 -0.014 0.000 0.991 19 F HN 0.122 nan 8.300 nan 0.000 0.474 20 D N -0.647 119.868 120.400 0.192 0.000 2.123 20 D HA -0.187 4.453 4.640 0.000 0.000 0.196 20 D C 2.323 178.659 176.300 0.061 0.000 0.992 20 D CA 1.086 55.147 54.000 0.102 0.000 0.833 20 D CB -0.188 40.650 40.800 0.064 0.000 0.954 20 D HN -0.018 nan 8.370 nan 0.000 0.455 21 R N 0.661 121.183 120.500 0.037 0.000 2.100 21 R HA 0.183 4.523 4.340 0.000 0.000 0.220 21 R C 1.829 178.132 176.300 0.006 0.000 1.091 21 R CA 1.316 57.420 56.100 0.006 0.000 0.986 21 R CB -0.709 29.582 30.300 -0.016 0.000 0.888 21 R HN 0.054 nan 8.270 nan 0.000 0.444 22 A N -0.132 122.688 122.820 0.000 0.000 1.883 22 A HA -0.111 4.209 4.320 0.000 0.000 0.217 22 A C 2.273 179.885 177.584 0.048 0.000 1.186 22 A CA 1.879 53.914 52.037 -0.004 0.000 0.624 22 A CB -0.820 18.143 19.000 -0.062 0.000 0.822 22 A HN 0.167 nan 8.150 nan 0.000 0.444 23 V N -0.488 119.479 119.914 0.087 0.000 2.453 23 V HA -0.179 3.942 4.120 0.000 0.000 0.247 23 V C 2.563 178.706 176.094 0.083 0.000 1.048 23 V CA 1.671 64.023 62.300 0.088 0.000 1.049 23 V CB -0.386 31.491 31.823 0.091 0.000 0.672 23 V HN 0.368 nan 8.190 nan 0.000 0.457 24 V N -0.178 119.772 119.914 0.059 0.000 2.392 24 V HA -0.288 3.832 4.120 0.000 0.000 0.249 24 V C 2.233 178.394 176.094 0.112 0.000 1.059 24 V CA 2.060 64.399 62.300 0.064 0.000 1.051 24 V CB -0.457 31.371 31.823 0.009 0.000 0.658 24 V HN 0.446 nan 8.190 nan 0.000 0.455 25 L N 0.272 121.542 121.223 0.080 0.000 2.068 25 L HA -0.106 4.234 4.340 0.000 0.000 0.204 25 L C 2.772 179.724 176.870 0.138 0.000 1.076 25 L CA 1.645 56.546 54.840 0.101 0.000 0.753 25 L CB -0.611 41.476 42.059 0.046 0.000 0.910 25 L HN 0.544 nan 8.230 nan 0.000 0.439 26 S N -1.230 114.525 115.700 0.092 0.000 2.383 26 S HA -0.317 4.153 4.470 0.000 0.000 0.229 26 S C 1.911 176.562 174.600 0.084 0.000 1.030 26 S CA 1.645 59.880 58.200 0.058 0.000 1.002 26 S CB -0.651 62.563 63.200 0.023 0.000 0.829 26 S HN 0.595 nan 8.310 nan 0.000 0.467 27 H N -0.201 118.899 119.070 0.050 0.000 2.372 27 H HA 0.012 4.568 4.556 0.001 0.000 0.301 27 H C 1.979 177.369 175.328 0.104 0.000 1.065 27 H CA 1.472 57.555 56.048 0.059 0.000 1.364 27 H CB -0.662 29.130 29.762 0.049 0.000 1.406 27 H HN 0.451 nan 8.280 nan 0.000 0.521 28 Y N 0.699 121.026 120.300 0.045 0.000 2.165 28 Y HA -0.202 4.348 4.550 0.001 0.000 0.286 28 Y C 2.151 177.997 175.900 -0.091 0.000 1.155 28 Y CA 1.987 60.070 58.100 -0.028 0.000 1.164 28 Y CB -0.408 38.068 38.460 0.026 0.000 0.978 28 Y HN 0.286 nan 8.280 nan 0.000 0.513 29 I N -0.882 119.654 120.570 -0.055 0.000 2.226 29 I HA -0.333 3.837 4.170 0.000 0.000 0.245 29 I C 2.401 178.387 176.117 -0.218 0.000 1.100 29 I CA 1.824 63.025 61.300 -0.165 0.000 1.374 29 I CB -0.551 37.403 38.000 -0.076 0.000 1.057 29 I HN 0.273 nan 8.210 nan 0.000 0.413 30 H N 1.127 120.053 119.070 -0.240 0.000 2.353 30 H HA -0.217 4.339 4.556 0.000 0.000 0.300 30 H C 1.967 177.139 175.328 -0.259 0.000 1.090 30 H CA 2.295 58.197 56.048 -0.244 0.000 1.327 30 H CB -0.220 29.404 29.762 -0.229 0.000 1.383 30 H HN 0.255 nan 8.280 nan 0.000 0.508 31 N N -0.282 118.148 118.700 -0.450 0.000 2.120 31 N HA -0.119 4.621 4.740 0.000 0.000 0.188 31 N C 1.887 177.149 175.510 -0.413 0.000 1.024 31 N CA 1.526 54.303 53.050 -0.455 0.000 0.852 31 N CB -0.237 38.028 38.487 -0.371 0.000 1.003 31 N HN 0.430 nan 8.380 nan 0.000 0.424 32 L N -0.522 120.438 121.223 -0.438 0.000 2.056 32 L HA -0.075 4.266 4.340 0.000 0.000 0.207 32 L C 2.276 178.977 176.870 -0.282 0.000 1.078 32 L CA 0.889 55.511 54.840 -0.364 0.000 0.749 32 L CB -0.506 41.298 42.059 -0.426 0.000 0.901 32 L HN 0.186 nan 8.230 nan 0.000 0.433 33 S N -0.741 114.769 115.700 -0.316 0.000 2.370 33 S HA -0.213 4.257 4.470 0.000 0.000 0.226 33 S C 2.223 176.694 174.600 -0.215 0.000 1.033 33 S CA 1.632 59.672 58.200 -0.267 0.000 1.011 33 S CB -0.208 62.808 63.200 -0.306 0.000 0.852 33 S HN 0.332 nan 8.310 nan 0.000 0.457 34 S N 0.981 116.476 115.700 -0.342 0.000 2.348 34 S HA -0.138 4.333 4.470 0.000 0.000 0.221 34 S C 1.879 176.435 174.600 -0.074 0.000 1.033 34 S CA 1.238 59.301 58.200 -0.229 0.000 1.010 34 S CB -0.284 62.673 63.200 -0.405 0.000 0.891 34 S HN 0.554 nan 8.310 nan 0.000 0.442 35 E N 0.114 120.239 120.200 -0.124 0.000 2.208 35 E HA -0.098 4.252 4.350 0.000 0.000 0.193 35 E C 2.027 178.605 176.600 -0.036 0.000 0.988 35 E CA 0.887 57.241 56.400 -0.077 0.000 0.828 35 E CB -0.131 29.509 29.700 -0.101 0.000 0.763 35 E HN 0.539 nan 8.360 nan 0.000 0.478 36 M N 0.150 119.732 119.600 -0.031 0.000 2.098 36 M HA -0.129 4.351 4.480 0.000 0.000 0.262 36 M C 2.060 178.426 176.300 0.111 0.000 1.072 36 M CA 1.259 56.572 55.300 0.022 0.000 1.133 36 M CB -0.083 32.509 32.600 -0.013 0.000 1.344 36 M HN 0.113 nan 8.290 nan 0.000 0.414 37 F N 0.741 120.661 119.950 -0.050 0.000 2.091 37 F HA -0.242 4.285 4.527 -0.000 0.000 0.299 37 F C 2.251 178.092 175.800 0.068 0.000 1.103 37 F CA 2.164 60.157 58.000 -0.011 0.000 1.228 37 F CB -0.903 38.041 39.000 -0.093 0.000 0.984 37 F HN 0.159 nan 8.300 nan 0.000 0.477 38 S N -0.040 115.563 115.700 -0.162 0.000 2.365 38 S HA -0.259 4.212 4.470 0.000 0.000 0.225 38 S C 1.929 176.430 174.600 -0.166 0.000 1.039 38 S CA 1.738 59.794 58.200 -0.240 0.000 1.033 38 S CB -0.470 62.665 63.200 -0.107 0.000 0.887 38 S HN 0.529 nan 8.310 nan 0.000 0.447 39 E N -0.312 119.853 120.200 -0.058 0.000 2.106 39 E HA -0.105 4.245 4.350 0.000 0.000 0.192 39 E C 1.760 178.367 176.600 0.013 0.000 0.984 39 E CA 0.854 57.237 56.400 -0.029 0.000 0.806 39 E CB -0.156 29.546 29.700 0.003 0.000 0.750 39 E HN 0.557 nan 8.360 nan 0.000 0.458 40 F N 1.662 121.588 119.950 -0.040 0.000 2.171 40 F HA -0.195 4.332 4.527 0.000 0.000 0.300 40 F C 1.846 177.669 175.800 0.038 0.000 1.090 40 F CA 1.767 59.818 58.000 0.085 0.000 1.293 40 F CB -0.055 38.991 39.000 0.075 0.000 1.013 40 F HN -0.051 nan 8.300 nan 0.000 0.486 41 D N 0.173 120.469 120.400 -0.172 0.000 2.085 41 D HA -0.162 4.478 4.640 0.000 0.000 0.199 41 D C 2.117 178.271 176.300 -0.243 0.000 0.981 41 D CA 1.598 55.438 54.000 -0.267 0.000 0.834 41 D CB -0.197 40.352 40.800 -0.417 0.000 0.992 41 D HN 0.213 nan 8.370 nan 0.000 0.457 42 K N -0.670 119.598 120.400 -0.219 0.000 2.173 42 K HA -0.201 4.119 4.320 0.000 0.000 0.207 42 K C 1.417 177.943 176.600 -0.123 0.000 1.046 42 K CA 1.555 57.770 56.287 -0.120 0.000 0.929 42 K CB -0.093 32.347 32.500 -0.099 0.000 0.720 42 K HN 0.182 nan 8.250 nan 0.000 0.453 43 R N -1.848 118.496 120.500 -0.259 0.000 2.652 43 R HA 0.138 4.478 4.340 0.000 0.000 0.372 43 R C -0.018 175.846 176.300 -0.726 0.000 1.104 43 R CA 0.146 55.993 56.100 -0.422 0.000 1.072 43 R CB 0.122 30.163 30.300 -0.431 0.000 1.367 43 R HN 0.038 nan 8.270 nan 0.000 0.577 44 Y N -1.928 118.138 120.300 -0.390 0.000 2.473 44 Y HA 0.102 4.652 4.550 0.000 0.000 0.291 44 Y C 1.218 176.840 175.900 -0.464 0.000 1.042 44 Y CA 0.541 58.344 58.100 -0.496 0.000 0.996 44 Y CB 1.051 38.978 38.460 -0.890 0.000 1.385 44 Y HN 0.302 nan 8.280 nan 0.000 0.578 45 T N -4.057 110.315 114.554 -0.303 0.000 3.058 45 T HA 0.161 4.511 4.350 0.000 0.000 0.278 45 T C 1.151 175.886 174.700 0.058 0.000 0.974 45 T CA 0.404 62.335 62.100 -0.282 0.000 0.893 45 T CB -0.359 68.189 68.868 -0.533 0.000 1.138 45 T HN 0.366 nan 8.240 nan 0.000 0.529 46 H N 2.052 121.086 119.070 -0.060 0.000 2.289 46 H HA -0.011 4.545 4.556 0.000 0.000 0.294 46 H C 1.608 176.962 175.328 0.044 0.000 1.095 46 H CA 1.255 57.299 56.048 -0.008 0.000 1.256 46 H CB -0.375 29.360 29.762 -0.046 0.000 1.359 46 H HN 0.493 nan 8.280 nan 0.000 0.487 47 G N -0.156 108.757 108.800 0.189 0.000 2.985 47 G HA2 0.381 4.341 3.960 0.000 0.000 0.282 47 G HA3 0.381 4.341 3.960 0.000 0.000 0.282 47 G C -0.570 174.434 174.900 0.173 0.000 0.791 47 G CA -0.204 44.965 45.100 0.114 0.000 1.934 47 G HN 0.344 nan 8.290 nan 0.000 0.563 48 R N -0.099 120.518 120.500 0.196 0.000 3.086 48 R HA 0.356 4.696 4.340 0.000 0.000 0.286 48 R C 0.379 176.680 176.300 0.002 0.000 0.958 48 R CA 0.005 56.151 56.100 0.076 0.000 0.822 48 R CB -0.333 29.971 30.300 0.007 0.000 1.382 48 R HN 0.222 nan 8.270 nan 0.000 0.519 49 G N 0.793 109.464 108.800 -0.216 0.000 3.562 49 G HA2 0.183 4.143 3.960 0.000 0.000 0.279 49 G HA3 0.183 4.143 3.960 0.000 0.000 0.279 49 G C 0.213 174.948 174.900 -0.274 0.000 1.314 49 G CA -0.200 44.792 45.100 -0.179 0.000 1.189 49 G HN 0.316 nan 8.290 nan 0.000 0.562 50 F N 0.333 120.141 119.950 -0.236 0.000 2.161 50 F HA -0.076 4.452 4.527 0.001 0.000 0.300 50 F C 2.394 177.895 175.800 -0.498 0.000 1.089 50 F CA 0.804 58.529 58.000 -0.458 0.000 1.282 50 F CB -0.175 38.359 39.000 -0.776 0.000 1.010 50 F HN 0.344 nan 8.300 nan 0.000 0.485 51 I N 0.322 120.785 120.570 -0.178 0.000 2.335 51 I HA -0.276 3.894 4.170 0.000 0.000 0.251 51 I C 2.509 178.663 176.117 0.063 0.000 1.129 51 I CA 2.234 63.603 61.300 0.117 0.000 1.402 51 I CB -0.892 37.250 38.000 0.237 0.000 1.069 51 I HN 0.266 nan 8.210 nan 0.000 0.424 52 T N -1.755 112.799 114.554 0.000 0.000 3.023 52 T HA -0.075 4.275 4.350 0.000 0.000 0.266 52 T C 1.782 176.480 174.700 -0.004 0.000 1.093 52 T CA 0.935 63.033 62.100 -0.004 0.000 1.129 52 T CB -0.331 68.522 68.868 -0.025 0.000 0.899 52 T HN 0.421 nan 8.240 nan 0.000 0.491 53 K N 0.823 121.216 120.400 -0.013 0.000 2.305 53 K HA 0.331 4.652 4.320 0.000 0.000 0.199 53 K C 2.535 179.188 176.600 0.088 0.000 1.047 53 K CA 0.717 57.017 56.287 0.022 0.000 0.976 53 K CB -0.162 32.340 32.500 0.004 0.000 0.765 53 K HN 0.426 nan 8.250 nan 0.000 0.474 54 A N 1.776 124.668 122.820 0.121 0.000 2.125 54 A HA -0.058 4.262 4.320 0.000 0.000 0.219 54 A C 0.975 178.577 177.584 0.030 0.000 1.156 54 A CA 0.486 52.593 52.037 0.117 0.000 0.671 54 A CB -0.405 18.644 19.000 0.082 0.000 0.794 54 A HN 0.080 nan 8.150 nan 0.000 0.459 55 I N 0.976 121.566 120.570 0.033 0.000 2.742 55 I HA -0.073 4.098 4.170 0.000 0.000 0.287 55 I C 1.031 177.188 176.117 0.067 0.000 1.186 55 I CA 0.769 62.096 61.300 0.044 0.000 1.417 55 I CB -1.120 36.901 38.000 0.035 0.000 1.377 55 I HN 0.563 nan 8.210 nan 0.000 0.556 56 N N 3.882 122.633 118.700 0.085 0.000 2.741 56 N HA -0.211 4.530 4.740 0.000 0.000 0.251 56 N C 0.682 176.245 175.510 0.089 0.000 1.112 56 N CA 1.157 54.255 53.050 0.081 0.000 0.750 56 N CB -0.841 37.680 38.487 0.056 0.000 1.119 56 N HN 0.715 nan 8.380 nan 0.000 0.561 57 S N -2.239 113.535 115.700 0.123 0.000 2.622 57 S HA 0.380 4.851 4.470 0.000 0.000 0.236 57 S C 0.336 175.025 174.600 0.149 0.000 0.956 57 S CA -0.216 58.060 58.200 0.127 0.000 0.971 57 S CB -0.349 62.940 63.200 0.149 0.000 0.782 57 S HN 0.343 nan 8.310 nan 0.000 0.468 58 c N 3.914 122.592 118.600 0.130 0.000 2.303 58 c HA 0.460 5.030 4.570 0.000 0.000 0.326 58 c C 1.912 176.042 174.090 0.066 0.000 1.285 58 c CA -0.792 55.609 56.329 0.120 0.000 1.675 58 c CB 0.174 42.739 42.510 0.090 0.000 2.289 58 c HN 0.751 nan 8.230 nan 0.000 0.512 59 H N 1.475 120.580 119.070 0.059 0.000 2.518 59 H HA -0.099 4.458 4.556 0.000 0.000 0.289 59 H C 1.411 176.752 175.328 0.022 0.000 1.051 59 H CA 1.832 57.896 56.048 0.027 0.000 1.280 59 H CB -0.342 29.454 29.762 0.057 0.000 1.380 59 H HN 0.701 nan 8.280 nan 0.000 0.566 60 T N -0.967 113.328 114.554 -0.433 0.000 3.107 60 T HA 0.015 4.365 4.350 0.000 0.000 0.249 60 T C 2.018 176.701 174.700 -0.029 0.000 1.096 60 T CA 0.405 62.389 62.100 -0.193 0.000 1.012 60 T CB -0.286 68.474 68.868 -0.180 0.000 0.977 60 T HN 0.458 nan 8.240 nan 0.000 0.527 61 S N 2.381 118.076 115.700 -0.008 0.000 2.442 61 S HA -0.147 4.323 4.470 0.000 0.000 0.236 61 S C 2.146 176.766 174.600 0.033 0.000 1.007 61 S CA 1.081 59.297 58.200 0.027 0.000 0.965 61 S CB -0.955 62.268 63.200 0.038 0.000 0.773 61 S HN 0.718 nan 8.310 nan 0.000 0.504 62 S N 0.819 116.538 115.700 0.032 0.000 2.522 62 S HA 0.262 4.732 4.470 0.000 0.000 0.227 62 S C 0.639 175.260 174.600 0.036 0.000 0.986 62 S CA -0.339 57.880 58.200 0.032 0.000 0.929 62 S CB -0.698 62.521 63.200 0.031 0.000 0.769 62 S HN 0.499 nan 8.310 nan 0.000 0.529 63 L N 1.794 123.045 121.223 0.046 0.000 2.439 63 L HA 0.402 4.743 4.340 0.000 0.000 0.269 63 L C 0.689 177.586 176.870 0.045 0.000 1.179 63 L CA -0.531 54.342 54.840 0.054 0.000 0.828 63 L CB 0.521 42.629 42.059 0.081 0.000 1.106 63 L HN 0.270 nan 8.230 nan 0.000 0.467 64 A N 2.111 124.949 122.820 0.030 0.000 2.797 64 A HA 0.335 4.655 4.320 0.000 0.000 0.296 64 A C 0.311 177.896 177.584 0.001 0.000 1.580 64 A CA -0.338 51.704 52.037 0.007 0.000 1.277 64 A CB -0.887 18.104 19.000 -0.016 0.000 1.101 64 A HN 0.672 nan 8.150 nan 0.000 0.562 65 T N 0.737 115.314 114.554 0.038 0.000 2.824 65 T HA 0.635 4.986 4.350 0.000 0.000 0.280 65 T C -2.680 172.036 174.700 0.026 0.000 0.995 65 T CA -2.192 59.949 62.100 0.069 0.000 1.009 65 T CB 1.210 70.217 68.868 0.232 0.000 0.955 65 T HN 0.344 nan 8.240 nan 0.000 0.452 66 P HA 0.136 nan 4.420 nan 0.000 0.261 66 P C 0.040 177.405 177.300 0.108 0.000 1.183 66 P CA 0.225 63.272 63.100 -0.088 0.000 0.761 66 P CB 0.620 32.134 31.700 -0.311 0.000 0.785 67 E N 1.313 121.554 120.200 0.068 0.000 2.481 67 E HA 0.015 4.365 4.350 0.000 0.000 0.198 67 E C -0.280 176.372 176.600 0.086 0.000 1.027 67 E CA 0.087 56.542 56.400 0.091 0.000 0.900 67 E CB 0.338 30.071 29.700 0.056 0.000 0.993 67 E HN 0.603 nan 8.360 nan 0.000 0.482 68 D N -2.726 117.721 120.400 0.078 0.000 2.639 68 D HA 0.027 4.667 4.640 0.000 0.000 0.271 68 D C 0.358 176.702 176.300 0.073 0.000 1.254 68 D CA -0.775 53.269 54.000 0.074 0.000 0.810 68 D CB 0.464 41.292 40.800 0.047 0.000 1.351 68 D HN -0.127 nan 8.370 nan 0.000 0.427 69 K N -0.163 120.283 120.400 0.077 0.000 2.059 69 K HA -0.299 4.021 4.320 0.000 0.000 0.212 69 K C 1.094 177.722 176.600 0.046 0.000 1.050 69 K CA 2.049 58.381 56.287 0.075 0.000 0.927 69 K CB -0.046 32.492 32.500 0.062 0.000 0.714 69 K HN 0.418 nan 8.250 nan 0.000 0.447 70 E N 0.678 120.894 120.200 0.027 0.000 2.051 70 E HA -0.179 4.171 4.350 0.000 0.000 0.192 70 E C 2.189 178.780 176.600 -0.014 0.000 0.991 70 E CA 1.566 57.972 56.400 0.009 0.000 0.799 70 E CB -0.079 29.625 29.700 0.007 0.000 0.748 70 E HN 0.408 nan 8.360 nan 0.000 0.449 71 Q N 0.012 119.797 119.800 -0.025 0.000 2.096 71 Q HA -0.151 4.190 4.340 0.000 0.000 0.204 71 Q C 2.240 178.157 176.000 -0.137 0.000 0.982 71 Q CA 1.461 57.219 55.803 -0.074 0.000 0.850 71 Q CB -0.291 28.402 28.738 -0.076 0.000 0.901 71 Q HN 0.326 nan 8.270 nan 0.000 0.422 72 A N 1.117 123.878 122.820 -0.098 0.000 1.892 72 A HA -0.307 4.013 4.320 0.000 0.000 0.218 72 A C 2.087 179.656 177.584 -0.025 0.000 1.188 72 A CA 1.850 53.824 52.037 -0.106 0.000 0.631 72 A CB -0.778 18.306 19.000 0.139 0.000 0.822 72 A HN 0.384 nan 8.150 nan 0.000 0.447 73 Q N -1.125 118.685 119.800 0.018 0.000 2.124 73 Q HA -0.209 4.132 4.340 0.000 0.000 0.202 73 Q C 1.858 177.856 176.000 -0.003 0.000 0.977 73 Q CA 1.620 57.443 55.803 0.032 0.000 0.850 73 Q CB -0.258 28.497 28.738 0.029 0.000 0.901 73 Q HN 0.638 nan 8.270 nan 0.000 0.429 74 Q N -0.243 119.532 119.800 -0.042 0.000 2.437 74 Q HA 0.048 4.388 4.340 0.000 0.000 0.210 74 Q C 0.531 176.483 176.000 -0.080 0.000 0.972 74 Q CA 0.386 56.157 55.803 -0.053 0.000 0.903 74 Q CB -0.088 28.614 28.738 -0.060 0.000 0.967 74 Q HN 0.394 nan 8.270 nan 0.000 0.486 75 M N 2.031 121.550 119.600 -0.135 0.000 2.146 75 M HA 0.056 4.537 4.480 0.000 0.000 0.352 75 M C 0.313 176.575 176.300 -0.064 0.000 1.343 75 M CA -0.187 55.000 55.300 -0.188 0.000 1.115 75 M CB 0.522 32.819 32.600 -0.505 0.000 1.657 75 M HN 0.030 nan 8.290 nan 0.000 0.471 76 N N 3.595 122.269 118.700 -0.044 0.000 2.293 76 N HA -0.160 4.580 4.740 0.000 0.000 0.253 76 N C 0.456 176.000 175.510 0.057 0.000 1.248 76 N CA 0.763 53.815 53.050 0.002 0.000 0.845 76 N CB 0.795 39.269 38.487 -0.022 0.000 1.073 76 N HN 0.865 nan 8.380 nan 0.000 0.464 77 Q N 3.676 123.529 119.800 0.088 0.000 2.079 77 Q HA -0.187 4.153 4.340 0.000 0.000 0.200 77 Q C 1.683 177.719 176.000 0.059 0.000 0.974 77 Q CA 1.198 57.088 55.803 0.145 0.000 0.840 77 Q CB -0.036 28.810 28.738 0.180 0.000 0.898 77 Q HN 0.712 nan 8.270 nan 0.000 0.430 78 K N 0.020 120.317 120.400 -0.171 0.000 2.009 78 K HA -0.204 4.116 4.320 0.000 0.000 0.210 78 K C 1.525 178.049 176.600 -0.126 0.000 1.049 78 K CA 1.953 57.986 56.287 -0.424 0.000 0.929 78 K CB -0.075 32.120 32.500 -0.509 0.000 0.714 78 K HN 0.287 nan 8.250 nan 0.000 0.440 79 D N 0.027 120.395 120.400 -0.053 0.000 2.149 79 D HA -0.166 4.475 4.640 0.000 0.000 0.198 79 D C 1.660 178.009 176.300 0.082 0.000 0.990 79 D CA 0.774 54.771 54.000 -0.004 0.000 0.839 79 D CB -0.250 40.529 40.800 -0.035 0.000 0.948 79 D HN 0.149 nan 8.370 nan 0.000 0.460 80 F N 0.937 120.846 119.950 -0.069 0.000 2.146 80 F HA -0.024 4.503 4.527 0.000 0.000 0.298 80 F C 2.140 177.928 175.800 -0.019 0.000 1.096 80 F CA 0.692 58.646 58.000 -0.076 0.000 1.275 80 F CB -0.622 38.325 39.000 -0.088 0.000 1.008 80 F HN -0.067 nan 8.300 nan 0.000 0.480 81 L N -0.548 120.785 121.223 0.183 0.000 2.093 81 L HA -0.199 4.141 4.340 0.000 0.000 0.208 81 L C 2.706 179.637 176.870 0.102 0.000 1.085 81 L CA 1.461 56.364 54.840 0.104 0.000 0.755 81 L CB -0.755 41.362 42.059 0.097 0.000 0.904 81 L HN 0.227 nan 8.230 nan 0.000 0.435 82 S N 0.059 115.812 115.700 0.088 0.000 2.383 82 S HA -0.202 4.268 4.470 0.000 0.000 0.227 82 S C 1.990 176.657 174.600 0.112 0.000 1.026 82 S CA 1.004 59.250 58.200 0.077 0.000 0.981 82 S CB -0.430 62.798 63.200 0.047 0.000 0.818 82 S HN 0.285 nan 8.310 nan 0.000 0.472 83 L N 1.493 122.805 121.223 0.148 0.000 2.017 83 L HA 0.128 4.469 4.340 0.000 0.000 0.208 83 L C 2.280 179.280 176.870 0.217 0.000 1.073 83 L CA 1.686 56.635 54.840 0.182 0.000 0.745 83 L CB -0.645 41.535 42.059 0.201 0.000 0.894 83 L HN 0.400 nan 8.230 nan 0.000 0.432 84 I N -1.656 119.053 120.570 0.231 0.000 2.264 84 I HA -0.292 3.878 4.170 0.000 0.000 0.248 84 I C 2.310 178.501 176.117 0.124 0.000 1.111 84 I CA 1.104 62.524 61.300 0.199 0.000 1.382 84 I CB -0.347 37.744 38.000 0.151 0.000 1.060 84 I HN 0.087 nan 8.210 nan 0.000 0.418 85 V N -0.030 119.941 119.914 0.095 0.000 2.343 85 V HA -0.271 3.850 4.120 0.000 0.000 0.247 85 V C 2.497 178.623 176.094 0.052 0.000 1.051 85 V CA 2.168 64.501 62.300 0.056 0.000 1.036 85 V CB -0.519 31.331 31.823 0.045 0.000 0.654 85 V HN 0.383 nan 8.190 nan 0.000 0.451 86 S N -0.045 115.714 115.700 0.099 0.000 2.355 86 S HA -0.105 4.365 4.470 0.000 0.000 0.222 86 S C 1.890 176.565 174.600 0.125 0.000 1.031 86 S CA 1.659 59.938 58.200 0.131 0.000 0.993 86 S CB -0.339 62.971 63.200 0.183 0.000 0.859 86 S HN 0.499 nan 8.310 nan 0.000 0.453 87 I N 1.456 122.122 120.570 0.161 0.000 2.151 87 I HA -0.233 3.937 4.170 0.000 0.000 0.243 87 I C 2.103 178.359 176.117 0.232 0.000 1.080 87 I CA 1.245 62.670 61.300 0.208 0.000 1.339 87 I CB -0.463 37.667 38.000 0.216 0.000 1.039 87 I HN 0.214 nan 8.210 nan 0.000 0.409 88 L N -0.030 121.270 121.223 0.129 0.000 2.056 88 L HA -0.173 4.167 4.340 0.000 0.000 0.207 88 L C 2.748 179.626 176.870 0.012 0.000 1.078 88 L CA 1.355 56.249 54.840 0.090 0.000 0.749 88 L CB -0.510 41.564 42.059 0.026 0.000 0.901 88 L HN 0.119 nan 8.230 nan 0.000 0.433 89 R N -0.368 120.048 120.500 -0.139 0.000 2.096 89 R HA -0.140 4.200 4.340 0.000 0.000 0.235 89 R C 2.563 178.505 176.300 -0.597 0.000 1.127 89 R CA 1.557 57.396 56.100 -0.435 0.000 0.968 89 R CB -0.379 29.489 30.300 -0.721 0.000 0.861 89 R HN 0.441 nan 8.270 nan 0.000 0.440 90 S N -0.861 114.631 115.700 -0.347 0.000 2.474 90 S HA -0.134 4.337 4.470 0.000 0.000 0.235 90 S C 1.308 175.915 174.600 0.012 0.000 0.997 90 S CA 0.433 58.607 58.200 -0.043 0.000 0.949 90 S CB -0.174 63.201 63.200 0.292 0.000 0.766 90 S HN 0.456 nan 8.310 nan 0.000 0.517 91 W N 1.569 122.862 121.300 -0.012 0.000 3.211 91 W HA 0.413 5.073 4.660 0.000 0.000 0.292 91 W C 1.819 178.261 176.519 -0.128 0.000 1.268 91 W CA -0.529 56.789 57.345 -0.045 0.000 1.702 91 W CB -0.113 29.328 29.460 -0.032 0.000 1.092 91 W HN 0.234 nan 8.180 nan 0.000 0.643 92 N N 0.993 119.728 118.700 0.059 0.000 2.060 92 N HA -0.253 4.487 4.740 0.000 0.000 0.195 92 N C 1.558 177.061 175.510 -0.013 0.000 1.028 92 N CA 2.017 55.072 53.050 0.008 0.000 0.861 92 N CB -0.597 37.862 38.487 -0.045 0.000 1.029 92 N HN 0.219 nan 8.380 nan 0.000 0.428 93 E N 0.984 121.157 120.200 -0.044 0.000 2.017 93 E HA -0.059 4.292 4.350 0.000 0.000 0.193 93 E C -0.917 175.558 176.600 -0.207 0.000 0.997 93 E CA 1.415 57.798 56.400 -0.028 0.000 0.804 93 E CB -0.897 28.863 29.700 0.100 0.000 0.757 93 E HN 0.282 nan 8.360 nan 0.000 0.448 94 P HA -0.164 nan 4.420 nan 0.000 0.218 94 P C 1.454 178.518 177.300 -0.394 0.000 1.148 94 P CA 1.249 63.627 63.100 -1.204 0.000 0.822 94 P CB -0.032 30.579 31.700 -1.815 0.000 0.784 95 L N -1.906 119.251 121.223 -0.110 0.000 2.083 95 L HA -0.175 4.165 4.340 0.000 0.000 0.209 95 L C 2.939 179.778 176.870 -0.051 0.000 1.083 95 L CA 1.461 56.291 54.840 -0.017 0.000 0.752 95 L CB -1.144 40.940 42.059 0.041 0.000 0.899 95 L HN -0.074 nan 8.230 nan 0.000 0.433 96 Y N 0.150 120.348 120.300 -0.171 0.000 2.145 96 Y HA -0.303 4.247 4.550 0.000 0.000 0.286 96 Y C 2.806 178.563 175.900 -0.239 0.000 1.145 96 Y CA 1.810 59.777 58.100 -0.221 0.000 1.148 96 Y CB -0.245 38.031 38.460 -0.307 0.000 0.981 96 Y HN 0.204 nan 8.280 nan 0.000 0.507 97 H N -0.727 118.283 119.070 -0.101 0.000 2.428 97 H HA -0.104 4.453 4.556 0.001 0.000 0.296 97 H C 2.218 177.474 175.328 -0.120 0.000 1.062 97 H CA 1.344 57.320 56.048 -0.120 0.000 1.350 97 H CB -0.424 29.401 29.762 0.104 0.000 1.403 97 H HN 0.416 nan 8.280 nan 0.000 0.533 98 L N 0.901 122.109 121.223 -0.026 0.000 1.989 98 L HA -0.154 4.186 4.340 0.000 0.000 0.211 98 L C 2.336 179.208 176.870 0.003 0.000 1.071 98 L CA 1.320 56.173 54.840 0.021 0.000 0.749 98 L CB -0.877 41.181 42.059 -0.001 0.000 0.890 98 L HN -0.048 nan 8.230 nan 0.000 0.431 99 V N -0.643 119.215 119.914 -0.093 0.000 2.295 99 V HA -0.294 3.827 4.120 0.000 0.000 0.246 99 V C 2.486 178.501 176.094 -0.132 0.000 1.049 99 V CA 2.223 64.460 62.300 -0.106 0.000 1.024 99 V CB -1.094 30.647 31.823 -0.138 0.000 0.648 99 V HN 0.574 nan 8.190 nan 0.000 0.447 100 T N -0.606 113.792 114.554 -0.260 0.000 2.746 100 T HA -0.172 4.178 4.350 0.000 0.000 0.267 100 T C 1.911 176.579 174.700 -0.054 0.000 1.039 100 T CA 1.420 63.383 62.100 -0.228 0.000 1.142 100 T CB -0.230 68.398 68.868 -0.399 0.000 0.866 100 T HN 0.426 nan 8.240 nan 0.000 0.444 101 E N 0.609 120.820 120.200 0.018 0.000 2.072 101 E HA -0.035 4.315 4.350 0.000 0.000 0.191 101 E C 2.482 179.127 176.600 0.076 0.000 0.985 101 E CA 0.653 57.111 56.400 0.098 0.000 0.801 101 E CB -0.488 29.341 29.700 0.214 0.000 0.750 101 E HN 0.314 nan 8.360 nan 0.000 0.452 102 V N 0.935 120.885 119.914 0.061 0.000 2.379 102 V HA -0.146 3.974 4.120 0.000 0.000 0.245 102 V C 2.526 178.626 176.094 0.010 0.000 1.044 102 V CA 1.404 63.720 62.300 0.026 0.000 1.036 102 V CB -0.403 31.435 31.823 0.025 0.000 0.664 102 V HN 0.137 nan 8.190 nan 0.000 0.453 103 R N 0.301 120.800 120.500 -0.001 0.000 2.120 103 R HA -0.114 4.227 4.340 0.000 0.000 0.234 103 R C 2.184 178.486 176.300 0.003 0.000 1.123 103 R CA 1.410 57.507 56.100 -0.005 0.000 0.975 103 R CB -0.518 29.768 30.300 -0.022 0.000 0.866 103 R HN 0.562 nan 8.270 nan 0.000 0.446 104 G N 0.013 108.817 108.800 0.008 0.000 2.650 104 G HA2 -0.077 3.883 3.960 0.000 0.000 0.214 104 G HA3 -0.077 3.883 3.960 0.000 0.000 0.214 104 G C 0.492 175.405 174.900 0.021 0.000 1.136 104 G CA -0.263 44.847 45.100 0.017 0.000 0.789 104 G HN 0.170 nan 8.290 nan 0.000 0.536 105 M N 0.663 120.274 119.600 0.018 0.000 2.252 105 M HA 0.066 4.546 4.480 0.000 0.000 0.321 105 M C 1.810 178.120 176.300 0.017 0.000 1.070 105 M CA 0.226 55.535 55.300 0.016 0.000 1.143 105 M CB 0.837 33.442 32.600 0.008 0.000 1.498 105 M HN 0.222 nan 8.290 nan 0.000 0.445 106 Q N 1.348 121.159 119.800 0.018 0.000 1.994 106 Q HA -0.076 4.264 4.340 0.000 0.000 0.198 106 Q C -0.158 175.852 176.000 0.017 0.000 0.976 106 Q CA 1.242 57.056 55.803 0.017 0.000 0.828 106 Q CB -0.049 28.699 28.738 0.017 0.000 0.894 106 Q HN 0.634 nan 8.270 nan 0.000 0.432 107 E N 0.470 120.682 120.200 0.020 0.000 2.256 107 E HA 0.467 4.817 4.350 0.000 0.000 0.243 107 E C -1.540 175.079 176.600 0.031 0.000 0.925 107 E CA -0.339 56.074 56.400 0.022 0.000 0.748 107 E CB 1.542 31.253 29.700 0.019 0.000 1.206 107 E HN 0.273 nan 8.360 nan 0.000 0.428 108 A N 3.722 126.559 122.820 0.028 0.000 2.301 108 A HA 0.529 4.850 4.320 0.000 0.000 0.312 108 A C -2.139 175.471 177.584 0.045 0.000 1.182 108 A CA -1.565 50.493 52.037 0.035 0.000 0.826 108 A CB 0.149 19.162 19.000 0.022 0.000 1.134 108 A HN 0.327 nan 8.150 nan 0.000 0.501 109 P HA 0.050 nan 4.420 nan 0.000 0.264 109 P C 0.349 177.679 177.300 0.049 0.000 1.229 109 P CA 0.017 63.162 63.100 0.075 0.000 0.780 109 P CB 0.945 32.738 31.700 0.156 0.000 0.808 110 E N 3.081 123.297 120.200 0.027 0.000 2.204 110 E HA -0.138 4.213 4.350 0.000 0.000 0.194 110 E C 1.490 178.100 176.600 0.016 0.000 0.989 110 E CA 1.092 57.503 56.400 0.018 0.000 0.824 110 E CB 0.137 29.843 29.700 0.009 0.000 0.756 110 E HN 0.516 nan 8.360 nan 0.000 0.477 111 A N 0.788 123.618 122.820 0.016 0.000 1.935 111 A HA -0.005 4.315 4.320 0.000 0.000 0.214 111 A C 2.198 179.793 177.584 0.018 0.000 1.178 111 A CA 0.453 52.496 52.037 0.010 0.000 0.640 111 A CB -0.344 18.656 19.000 0.001 0.000 0.825 111 A HN 0.211 nan 8.150 nan 0.000 0.447 112 I N -0.566 120.032 120.570 0.046 0.000 2.202 112 I HA -0.215 3.955 4.170 0.000 0.000 0.242 112 I C 2.440 178.578 176.117 0.034 0.000 1.091 112 I CA 1.222 62.559 61.300 0.062 0.000 1.368 112 I CB -0.262 37.819 38.000 0.135 0.000 1.058 112 I HN 0.399 nan 8.210 nan 0.000 0.410 113 L N 1.028 122.270 121.223 0.031 0.000 2.046 113 L HA -0.214 4.127 4.340 0.000 0.000 0.208 113 L C 2.708 179.580 176.870 0.003 0.000 1.077 113 L CA 2.303 57.152 54.840 0.015 0.000 0.747 113 L CB -0.714 41.354 42.059 0.015 0.000 0.896 113 L HN 0.325 nan 8.230 nan 0.000 0.432 114 S N -1.195 114.507 115.700 0.003 0.000 2.402 114 S HA -0.193 4.278 4.470 0.000 0.000 0.229 114 S C 1.927 176.519 174.600 -0.013 0.000 1.021 114 S CA 1.150 59.349 58.200 -0.001 0.000 0.974 114 S CB -0.559 62.642 63.200 0.003 0.000 0.800 114 S HN 0.547 nan 8.310 nan 0.000 0.484 115 K N 1.802 122.186 120.400 -0.025 0.000 2.057 115 K HA 0.145 4.466 4.320 0.000 0.000 0.206 115 K C 2.612 179.177 176.600 -0.058 0.000 1.050 115 K CA 1.086 57.339 56.287 -0.057 0.000 0.935 115 K CB -0.537 31.919 32.500 -0.073 0.000 0.715 115 K HN 0.439 nan 8.250 nan 0.000 0.439 116 A N 1.225 124.021 122.820 -0.039 0.000 1.877 116 A HA -0.135 4.185 4.320 0.000 0.000 0.216 116 A C 2.413 179.974 177.584 -0.037 0.000 1.186 116 A CA 1.463 53.475 52.037 -0.042 0.000 0.620 116 A CB -0.794 18.194 19.000 -0.021 0.000 0.822 116 A HN 0.066 nan 8.150 nan 0.000 0.443 117 V N 0.120 120.019 119.914 -0.024 0.000 2.287 117 V HA -0.293 3.828 4.120 0.000 0.000 0.248 117 V C 2.507 178.598 176.094 -0.005 0.000 1.053 117 V CA 2.379 64.670 62.300 -0.015 0.000 1.027 117 V CB -0.774 31.045 31.823 -0.006 0.000 0.646 117 V HN 0.623 nan 8.190 nan 0.000 0.447 118 E N -0.376 119.823 120.200 -0.002 0.000 2.077 118 E HA -0.196 4.154 4.350 0.000 0.000 0.193 118 E C 2.199 178.805 176.600 0.009 0.000 0.989 118 E CA 1.546 57.961 56.400 0.026 0.000 0.800 118 E CB -0.187 29.536 29.700 0.039 0.000 0.746 118 E HN 0.576 nan 8.360 nan 0.000 0.452 119 I N 1.081 121.624 120.570 -0.046 0.000 2.226 119 I HA -0.264 3.906 4.170 0.000 0.000 0.245 119 I C 2.642 178.734 176.117 -0.043 0.000 1.100 119 I CA 1.079 62.336 61.300 -0.071 0.000 1.374 119 I CB -0.285 37.640 38.000 -0.126 0.000 1.057 119 I HN 0.154 nan 8.210 nan 0.000 0.413 120 E N 1.183 121.365 120.200 -0.029 0.000 2.085 120 E HA -0.263 4.088 4.350 0.000 0.000 0.194 120 E C 1.990 178.593 176.600 0.005 0.000 0.994 120 E CA 1.561 57.956 56.400 -0.009 0.000 0.801 120 E CB 0.089 29.787 29.700 -0.004 0.000 0.743 120 E HN 0.541 nan 8.360 nan 0.000 0.453 121 E N -0.286 119.921 120.200 0.012 0.000 2.051 121 E HA -0.151 4.199 4.350 0.000 0.000 0.189 121 E C 2.281 178.893 176.600 0.020 0.000 0.979 121 E CA 0.671 57.082 56.400 0.018 0.000 0.803 121 E CB 0.056 29.770 29.700 0.023 0.000 0.761 121 E HN 0.193 nan 8.360 nan 0.000 0.451 122 Q N 0.169 119.990 119.800 0.036 0.000 2.167 122 Q HA -0.089 4.252 4.340 0.000 0.000 0.202 122 Q C 2.216 178.227 176.000 0.019 0.000 0.970 122 Q CA 1.244 57.076 55.803 0.048 0.000 0.855 122 Q CB -0.519 28.295 28.738 0.126 0.000 0.911 122 Q HN 0.259 nan 8.270 nan 0.000 0.438 123 T N 1.340 115.893 114.554 -0.001 0.000 2.746 123 T HA -0.130 4.220 4.350 0.000 0.000 0.267 123 T C 1.808 176.502 174.700 -0.010 0.000 1.039 123 T CA 1.424 63.514 62.100 -0.016 0.000 1.142 123 T CB -0.011 68.840 68.868 -0.029 0.000 0.866 123 T HN 0.273 nan 8.240 nan 0.000 0.444 124 K N 0.775 121.172 120.400 -0.005 0.000 2.002 124 K HA -0.027 4.293 4.320 0.000 0.000 0.209 124 K C 2.637 179.229 176.600 -0.012 0.000 1.048 124 K CA 1.179 57.461 56.287 -0.009 0.000 0.930 124 K CB -0.113 32.384 32.500 -0.005 0.000 0.714 124 K HN 0.225 nan 8.250 nan 0.000 0.438 125 R N 0.494 120.989 120.500 -0.008 0.000 2.091 125 R HA -0.144 4.196 4.340 0.000 0.000 0.238 125 R C 2.356 178.644 176.300 -0.020 0.000 1.136 125 R CA 1.187 57.279 56.100 -0.014 0.000 0.959 125 R CB -0.593 29.700 30.300 -0.012 0.000 0.856 125 R HN 0.119 nan 8.270 nan 0.000 0.437 126 L N 1.262 122.476 121.223 -0.014 0.000 2.042 126 L HA -0.164 4.176 4.340 0.000 0.000 0.210 126 L C 2.090 178.942 176.870 -0.031 0.000 1.076 126 L CA 1.496 56.324 54.840 -0.021 0.000 0.749 126 L CB -0.591 41.461 42.059 -0.012 0.000 0.893 126 L HN 0.127 nan 8.230 nan 0.000 0.432 127 L N -0.420 120.788 121.223 -0.026 0.000 2.083 127 L HA -0.189 4.152 4.340 0.000 0.000 0.209 127 L C 2.348 179.198 176.870 -0.034 0.000 1.083 127 L CA 1.689 56.512 54.840 -0.029 0.000 0.752 127 L CB -0.623 41.419 42.059 -0.028 0.000 0.899 127 L HN 0.413 nan 8.230 nan 0.000 0.433 128 E N -1.003 119.177 120.200 -0.033 0.000 2.051 128 E HA -0.200 4.150 4.350 0.000 0.000 0.192 128 E C 2.151 178.720 176.600 -0.051 0.000 0.991 128 E CA 0.952 57.331 56.400 -0.036 0.000 0.799 128 E CB -0.117 29.564 29.700 -0.030 0.000 0.748 128 E HN 0.335 nan 8.360 nan 0.000 0.449 129 R N 0.238 120.701 120.500 -0.061 0.000 2.105 129 R HA -0.078 4.263 4.340 0.000 0.000 0.239 129 R C 2.138 178.363 176.300 -0.125 0.000 1.135 129 R CA 1.094 57.139 56.100 -0.092 0.000 0.967 129 R CB -0.484 29.759 30.300 -0.096 0.000 0.861 129 R HN 0.288 nan 8.270 nan 0.000 0.442 130 M N 0.603 120.142 119.600 -0.102 0.000 2.132 130 M HA -0.058 4.423 4.480 0.000 0.000 0.263 130 M C 1.918 178.172 176.300 -0.077 0.000 1.065 130 M CA 1.350 56.586 55.300 -0.107 0.000 1.122 130 M CB -0.803 31.761 32.600 -0.061 0.000 1.365 130 M HN 0.145 nan 8.290 nan 0.000 0.411 131 E N 0.450 120.619 120.200 -0.051 0.000 2.085 131 E HA -0.158 4.192 4.350 0.000 0.000 0.194 131 E C 2.174 178.749 176.600 -0.041 0.000 0.994 131 E CA 1.044 57.425 56.400 -0.032 0.000 0.801 131 E CB -0.172 29.515 29.700 -0.022 0.000 0.743 131 E HN 0.407 nan 8.360 nan 0.000 0.453 132 L N 0.487 121.674 121.223 -0.060 0.000 2.083 132 L HA -0.202 4.139 4.340 0.000 0.000 0.209 132 L C 2.356 179.175 176.870 -0.086 0.000 1.083 132 L CA 0.913 55.714 54.840 -0.065 0.000 0.752 132 L CB -0.314 41.701 42.059 -0.073 0.000 0.899 132 L HN 0.191 nan 8.230 nan 0.000 0.433 133 I N -1.135 119.353 120.570 -0.137 0.000 2.179 133 I HA -0.258 3.913 4.170 0.000 0.000 0.242 133 I C 2.450 178.526 176.117 -0.069 0.000 1.088 133 I CA 0.980 62.174 61.300 -0.176 0.000 1.357 133 I CB -0.325 37.453 38.000 -0.369 0.000 1.051 133 I HN -0.010 nan 8.210 nan 0.000 0.409 134 V N 0.938 120.838 119.914 -0.023 0.000 2.287 134 V HA -0.298 3.822 4.120 0.000 0.000 0.248 134 V C 2.549 178.678 176.094 0.057 0.000 1.053 134 V CA 2.401 64.738 62.300 0.061 0.000 1.027 134 V CB -0.852 31.004 31.823 0.054 0.000 0.646 134 V HN 0.636 nan 8.190 nan 0.000 0.447 135 S N -0.560 115.149 115.700 0.015 0.000 2.522 135 S HA -0.162 4.308 4.470 0.000 0.000 0.227 135 S C 1.782 176.377 174.600 -0.008 0.000 0.986 135 S CA 1.184 59.392 58.200 0.013 0.000 0.929 135 S CB -0.094 63.108 63.200 0.004 0.000 0.769 135 S HN 0.616 nan 8.310 nan 0.000 0.529 136 Q N 1.018 120.802 119.800 -0.027 0.000 2.204 136 Q HA 0.208 4.548 4.340 0.000 0.000 0.198 136 Q C 1.724 177.678 176.000 -0.078 0.000 0.946 136 Q CA 1.164 56.940 55.803 -0.044 0.000 0.859 136 Q CB -0.115 28.594 28.738 -0.050 0.000 0.946 136 Q HN 0.400 nan 8.270 nan 0.000 0.474 137 V N -0.372 119.477 119.914 -0.109 0.000 2.992 137 V HA 0.054 4.175 4.120 0.000 0.000 0.250 137 V C -0.146 175.569 176.094 -0.631 0.000 1.090 137 V CA 0.821 62.938 62.300 -0.303 0.000 1.101 137 V CB -0.188 31.491 31.823 -0.240 0.000 0.743 137 V HN 0.344 nan 8.190 nan 0.000 0.468 138 H N 0.140 119.219 119.070 0.016 0.000 2.488 138 H HA 0.276 4.832 4.556 0.001 0.000 0.237 138 H C -2.046 173.288 175.328 0.011 0.000 1.395 138 H CA -1.383 54.675 56.048 0.017 0.000 1.491 138 H CB 0.994 30.770 29.762 0.023 0.000 1.567 138 H HN 0.106 nan 8.280 nan 0.000 0.508 139 P HA -0.078 nan 4.420 nan 0.000 0.225 139 P C -0.064 177.261 177.300 0.041 0.000 1.156 139 P CA 0.691 63.812 63.100 0.035 0.000 0.787 139 P CB 0.599 32.304 31.700 0.008 0.000 0.802 140 E N 0.502 120.735 120.200 0.054 0.000 2.490 140 E HA 0.192 4.542 4.350 0.000 0.000 0.232 140 E C -0.376 176.258 176.600 0.055 0.000 1.091 140 E CA -0.269 56.158 56.400 0.044 0.000 1.050 140 E CB 0.097 29.819 29.700 0.036 0.000 1.342 140 E HN 0.129 nan 8.360 nan 0.000 0.454 141 T N -0.099 114.488 114.554 0.055 0.000 2.824 141 T HA 0.260 4.611 4.350 0.000 0.000 0.280 141 T C 0.064 174.784 174.700 0.033 0.000 0.995 141 T CA -1.382 60.747 62.100 0.049 0.000 1.009 141 T CB 1.054 69.956 68.868 0.057 0.000 0.955 141 T HN 0.046 nan 8.240 nan 0.000 0.452 142 K N 2.403 122.818 120.400 0.025 0.000 2.475 142 K HA -0.191 4.129 4.320 0.000 0.000 0.259 142 K C 0.167 176.783 176.600 0.026 0.000 1.029 142 K CA 0.704 57.004 56.287 0.021 0.000 1.137 142 K CB 0.278 32.787 32.500 0.016 0.000 0.774 142 K HN 0.899 nan 8.250 nan 0.000 0.475 143 E N 3.344 123.560 120.200 0.026 0.000 3.659 143 E HA 0.059 4.409 4.350 0.000 0.000 0.217 143 E C -0.939 175.682 176.600 0.034 0.000 1.141 143 E CA -0.249 56.169 56.400 0.030 0.000 1.340 143 E CB 0.207 29.922 29.700 0.025 0.000 1.295 143 E HN 0.348 nan 8.360 nan 0.000 0.434 144 N N 2.066 120.789 118.700 0.040 0.000 2.491 144 N HA 0.135 4.875 4.740 0.000 0.000 0.274 144 N C -1.111 174.440 175.510 0.068 0.000 1.023 144 N CA -0.370 52.706 53.050 0.044 0.000 0.902 144 N CB 1.687 40.191 38.487 0.029 0.000 1.267 144 N HN 0.311 nan 8.380 nan 0.000 0.503 145 E N 1.870 122.124 120.200 0.090 0.000 2.351 145 E HA 0.061 4.411 4.350 0.000 0.000 0.266 145 E C 0.108 176.763 176.600 0.091 0.000 1.031 145 E CA 0.470 56.965 56.400 0.158 0.000 0.911 145 E CB 1.079 30.908 29.700 0.216 0.000 0.986 145 E HN 0.485 nan 8.360 nan 0.000 0.446 146 I N 4.852 125.495 120.570 0.121 0.000 2.860 146 I HA 0.084 4.255 4.170 0.000 0.000 0.331 146 I C -0.939 175.219 176.117 0.069 0.000 1.447 146 I CA -0.507 60.811 61.300 0.029 0.000 0.847 146 I CB 0.108 38.118 38.000 0.017 0.000 1.938 146 I HN 0.432 nan 8.210 nan 0.000 0.564 147 Y N 1.474 121.802 120.300 0.047 0.000 2.300 147 Y HA 0.769 5.319 4.550 0.000 0.000 0.328 147 Y C -2.361 173.579 175.900 0.066 0.000 1.270 147 Y CA -2.655 55.483 58.100 0.063 0.000 1.352 147 Y CB -0.898 37.608 38.460 0.076 0.000 1.286 147 Y HN 0.123 nan 8.280 nan 0.000 0.536 148 P HA 0.138 nan 4.420 nan 0.000 0.275 148 P C -0.859 176.569 177.300 0.214 0.000 1.227 148 P CA -0.401 62.798 63.100 0.164 0.000 0.781 148 P CB 1.594 33.409 31.700 0.191 0.000 0.906 149 V N 3.514 123.478 119.914 0.083 0.000 2.498 149 V HA 0.152 4.272 4.120 0.000 0.000 0.279 149 V C 0.031 176.151 176.094 0.044 0.000 1.048 149 V CA -0.420 61.910 62.300 0.049 0.000 0.967 149 V CB 0.790 32.595 31.823 -0.031 0.000 0.988 149 V HN 0.655 nan 8.190 nan 0.000 0.473 150 W N 5.069 126.175 121.300 -0.324 0.000 2.351 150 W HA 0.543 5.203 4.660 0.000 0.000 0.311 150 W C 0.345 176.714 176.519 -0.250 0.000 1.168 150 W CA -0.380 56.666 57.345 -0.498 0.000 1.200 150 W CB 1.461 30.352 29.460 -0.948 0.000 1.221 150 W HN 0.554 nan 8.180 nan 0.000 0.519 151 S N 3.596 118.818 115.700 -0.798 0.000 2.407 151 S HA 0.319 4.789 4.470 0.000 0.000 0.166 151 S C 0.139 174.087 174.600 -1.087 0.000 1.445 151 S CA -0.377 57.343 58.200 -0.799 0.000 1.260 151 S CB 0.561 63.544 63.200 -0.361 0.000 1.401 151 S HN 0.792 nan 8.310 nan 0.000 0.379 152 G N 0.644 108.200 108.800 -2.075 0.000 3.453 152 G HA2 0.248 4.208 3.960 0.000 0.000 0.263 152 G HA3 0.248 4.208 3.960 0.000 0.000 0.263 152 G C 0.831 175.226 174.900 -0.841 0.000 1.060 152 G CA -0.245 44.092 45.100 -1.272 0.000 0.793 152 G HN 0.499 nan 8.290 nan 0.000 0.532 153 L N 1.428 122.135 121.223 -0.861 0.000 2.083 153 L HA 0.107 4.448 4.340 0.000 0.000 0.209 153 L C -0.172 176.585 176.870 -0.187 0.000 1.083 153 L CA 1.881 56.551 54.840 -0.284 0.000 0.752 153 L CB -0.537 41.358 42.059 -0.274 0.000 0.899 153 L HN 0.014 nan 8.230 nan 0.000 0.433 154 P HA -0.082 nan 4.420 nan 0.000 0.217 154 P C 1.729 178.980 177.300 -0.082 0.000 1.150 154 P CA 1.574 64.603 63.100 -0.119 0.000 0.832 154 P CB -0.005 31.622 31.700 -0.121 0.000 0.787 155 S N -0.567 115.066 115.700 -0.112 0.000 2.423 155 S HA -0.053 4.417 4.470 0.000 0.000 0.231 155 S C 1.755 176.342 174.600 -0.021 0.000 1.014 155 S CA 0.920 59.089 58.200 -0.052 0.000 0.965 155 S CB -0.995 62.172 63.200 -0.056 0.000 0.785 155 S HN 0.152 nan 8.310 nan 0.000 0.495 156 L N 0.802 121.982 121.223 -0.072 0.000 2.291 156 L HA -0.029 4.311 4.340 0.000 0.000 0.214 156 L C 2.355 179.291 176.870 0.110 0.000 1.120 156 L CA 0.994 55.776 54.840 -0.097 0.000 0.799 156 L CB -0.371 41.539 42.059 -0.247 0.000 0.925 156 L HN 0.335 nan 8.230 nan 0.000 0.446 157 Q N -0.800 119.032 119.800 0.055 0.000 2.392 157 Q HA 0.138 4.478 4.340 0.000 0.000 0.203 157 Q C 0.652 176.691 176.000 0.065 0.000 0.917 157 Q CA -0.232 55.613 55.803 0.069 0.000 0.939 157 Q CB 0.448 29.204 28.738 0.031 0.000 1.063 157 Q HN 0.421 nan 8.270 nan 0.000 0.516 158 M N -0.488 119.149 119.600 0.062 0.000 2.247 158 M HA -0.091 4.389 4.480 0.000 0.000 0.318 158 M C 0.960 177.302 176.300 0.070 0.000 1.054 158 M CA 0.193 55.527 55.300 0.057 0.000 1.117 158 M CB 0.702 33.338 32.600 0.060 0.000 1.515 158 M HN 0.151 nan 8.290 nan 0.000 0.442 159 A N 1.428 124.280 122.820 0.053 0.000 2.030 159 A HA -0.011 4.310 4.320 0.000 0.000 0.215 159 A C 0.573 178.191 177.584 0.056 0.000 1.164 159 A CA 0.451 52.519 52.037 0.051 0.000 0.697 159 A CB -0.217 18.806 19.000 0.038 0.000 0.827 159 A HN 0.829 nan 8.150 nan 0.000 0.457 160 D N 0.608 121.042 120.400 0.056 0.000 2.368 160 D HA 0.011 4.651 4.640 0.000 0.000 0.268 160 D C 1.073 177.426 176.300 0.088 0.000 1.298 160 D CA 0.281 54.319 54.000 0.063 0.000 0.938 160 D CB 0.363 41.195 40.800 0.055 0.000 1.101 160 D HN 0.488 nan 8.370 nan 0.000 0.509 161 E N 3.251 123.503 120.200 0.087 0.000 2.085 161 E HA -0.261 4.089 4.350 0.000 0.000 0.194 161 E C 1.291 177.982 176.600 0.150 0.000 0.994 161 E CA 0.896 57.356 56.400 0.102 0.000 0.801 161 E CB 0.158 29.906 29.700 0.080 0.000 0.743 161 E HN 0.665 nan 8.360 nan 0.000 0.453 162 E N -0.019 120.278 120.200 0.161 0.000 2.085 162 E HA -0.157 4.194 4.350 0.000 0.000 0.194 162 E C 2.183 178.948 176.600 0.275 0.000 0.994 162 E CA 1.281 57.828 56.400 0.245 0.000 0.801 162 E CB -0.015 29.776 29.700 0.152 0.000 0.743 162 E HN 0.171 nan 8.360 nan 0.000 0.453 163 S N 0.130 115.936 115.700 0.177 0.000 2.382 163 S HA -0.133 4.338 4.470 0.000 0.000 0.228 163 S C 1.846 176.568 174.600 0.203 0.000 1.027 163 S CA 0.770 59.069 58.200 0.165 0.000 0.991 163 S CB -0.119 63.142 63.200 0.101 0.000 0.823 163 S HN 0.227 nan 8.310 nan 0.000 0.469 164 R N 0.815 121.438 120.500 0.205 0.000 2.062 164 R HA 0.053 4.394 4.340 0.000 0.000 0.231 164 R C 2.179 178.698 176.300 0.366 0.000 1.136 164 R CA 1.049 57.305 56.100 0.259 0.000 0.948 164 R CB -0.411 30.021 30.300 0.221 0.000 0.845 164 R HN 0.349 nan 8.270 nan 0.000 0.430 165 L N 0.343 121.738 121.223 0.287 0.000 2.127 165 L HA -0.180 4.161 4.340 0.000 0.000 0.211 165 L C 2.578 179.660 176.870 0.353 0.000 1.089 165 L CA 1.575 56.566 54.840 0.252 0.000 0.757 165 L CB -0.353 41.709 42.059 0.004 0.000 0.899 165 L HN 0.322 nan 8.230 nan 0.000 0.434 166 S N -0.541 115.427 115.700 0.446 0.000 2.458 166 S HA 0.015 4.485 4.470 0.000 0.000 0.223 166 S C 2.080 176.919 174.600 0.399 0.000 1.019 166 S CA 0.628 59.147 58.200 0.532 0.000 0.937 166 S CB 0.165 63.707 63.200 0.569 0.000 0.788 166 S HN 0.349 nan 8.310 nan 0.000 0.511 167 A N 0.485 123.481 122.820 0.292 0.000 1.902 167 A HA 0.048 4.368 4.320 0.000 0.000 0.217 167 A C 1.897 179.560 177.584 0.132 0.000 1.181 167 A CA 1.389 53.527 52.037 0.169 0.000 0.623 167 A CB -1.170 17.870 19.000 0.066 0.000 0.818 167 A HN 0.647 nan 8.150 nan 0.000 0.443 168 Y N -2.016 118.356 120.300 0.121 0.000 2.114 168 Y HA -0.261 4.289 4.550 0.000 0.000 0.284 168 Y C 2.359 178.197 175.900 -0.103 0.000 1.143 168 Y CA 2.159 60.224 58.100 -0.058 0.000 1.135 168 Y CB -0.805 37.520 38.460 -0.225 0.000 0.980 168 Y HN 0.468 nan 8.280 nan 0.000 0.499 169 Y N 1.473 121.851 120.300 0.129 0.000 2.102 169 Y HA -0.382 4.169 4.550 0.001 0.000 0.280 169 Y C 2.061 178.136 175.900 0.292 0.000 1.178 169 Y CA 2.121 60.397 58.100 0.293 0.000 1.146 169 Y CB -0.503 38.223 38.460 0.443 0.000 0.968 169 Y HN 0.153 nan 8.280 nan 0.000 0.504 170 N N 0.269 119.231 118.700 0.436 0.000 2.244 170 N HA -0.182 4.558 4.740 0.000 0.000 0.183 170 N C 1.983 177.646 175.510 0.255 0.000 1.016 170 N CA 1.365 54.618 53.050 0.340 0.000 0.866 170 N CB -0.712 37.961 38.487 0.311 0.000 0.980 170 N HN 0.496 nan 8.380 nan 0.000 0.430 171 L N 0.729 122.075 121.223 0.205 0.000 1.994 171 L HA -0.061 4.279 4.340 0.000 0.000 0.208 171 L C 1.857 178.825 176.870 0.163 0.000 1.071 171 L CA 1.108 56.087 54.840 0.230 0.000 0.745 171 L CB -0.223 41.914 42.059 0.129 0.000 0.892 171 L HN 0.078 nan 8.230 nan 0.000 0.431 172 L N -0.840 120.395 121.223 0.020 0.000 2.131 172 L HA -0.244 4.096 4.340 0.000 0.000 0.210 172 L C 2.586 179.289 176.870 -0.279 0.000 1.092 172 L CA 1.406 56.205 54.840 -0.068 0.000 0.759 172 L CB -0.989 41.070 42.059 0.001 0.000 0.903 172 L HN 0.481 nan 8.230 nan 0.000 0.435 173 H N -0.496 118.309 119.070 -0.441 0.000 2.363 173 H HA -0.122 4.434 4.556 0.001 0.000 0.301 173 H C 2.249 177.370 175.328 -0.345 0.000 1.074 173 H CA 1.867 57.467 56.048 -0.747 0.000 1.354 173 H CB -0.131 29.288 29.762 -0.571 0.000 1.397 173 H HN 0.248 nan 8.280 nan 0.000 0.516 174 c N 0.047 118.546 118.600 -0.167 0.000 2.464 174 c HA 0.032 4.602 4.570 0.000 0.000 0.278 174 c C 2.685 176.758 174.090 -0.028 0.000 1.375 174 c CA 0.530 56.846 56.329 -0.021 0.000 1.761 174 c CB -1.014 41.690 42.510 0.324 0.000 1.944 174 c HN 0.651 nan 8.230 nan 0.000 0.509 175 L N 1.705 122.809 121.223 -0.198 0.000 2.109 175 L HA 0.008 4.348 4.340 0.000 0.000 0.207 175 L C 2.645 179.221 176.870 -0.489 0.000 1.086 175 L CA 1.737 56.150 54.840 -0.712 0.000 0.760 175 L CB -0.883 40.769 42.059 -0.679 0.000 0.910 175 L HN 0.268 nan 8.230 nan 0.000 0.437 176 R N -0.478 119.786 120.500 -0.394 0.000 2.096 176 R HA -0.200 4.141 4.340 0.000 0.000 0.235 176 R C 2.538 178.732 176.300 -0.177 0.000 1.127 176 R CA 1.665 57.591 56.100 -0.289 0.000 0.968 176 R CB -0.280 29.790 30.300 -0.384 0.000 0.861 176 R HN 0.444 nan 8.270 nan 0.000 0.440 177 R N -0.045 120.273 120.500 -0.304 0.000 2.062 177 R HA -0.101 4.239 4.340 0.000 0.000 0.229 177 R C 1.249 177.456 176.300 -0.155 0.000 1.128 177 R CA 1.930 57.889 56.100 -0.235 0.000 0.960 177 R CB -0.160 29.960 30.300 -0.300 0.000 0.855 177 R HN 0.191 nan 8.270 nan 0.000 0.432 178 D N 0.080 120.379 120.400 -0.168 0.000 2.149 178 D HA -0.107 4.533 4.640 0.000 0.000 0.201 178 D C 2.046 178.218 176.300 -0.212 0.000 0.972 178 D CA 1.652 55.570 54.000 -0.136 0.000 0.835 178 D CB -0.022 40.778 40.800 -0.001 0.000 0.966 178 D HN 0.361 nan 8.370 nan 0.000 0.476 179 S N -0.323 115.224 115.700 -0.254 0.000 2.368 179 S HA -0.218 4.253 4.470 0.000 0.000 0.224 179 S C 2.005 176.514 174.600 -0.152 0.000 1.029 179 S CA 0.991 59.076 58.200 -0.192 0.000 0.988 179 S CB -0.665 62.426 63.200 -0.182 0.000 0.838 179 S HN 0.335 nan 8.310 nan 0.000 0.462 180 H N 2.147 121.058 119.070 -0.265 0.000 2.289 180 H HA -0.103 4.453 4.556 0.001 0.000 0.296 180 H C 2.229 177.297 175.328 -0.432 0.000 1.091 180 H CA 2.221 57.887 56.048 -0.637 0.000 1.274 180 H CB -0.390 28.976 29.762 -0.661 0.000 1.364 180 H HN 0.517 nan 8.280 nan 0.000 0.490 181 K N 0.179 120.449 120.400 -0.217 0.000 2.026 181 K HA -0.110 4.211 4.320 0.000 0.000 0.208 181 K C 2.594 178.824 176.600 -0.618 0.000 1.048 181 K CA 1.515 57.538 56.287 -0.440 0.000 0.929 181 K CB -0.106 32.145 32.500 -0.414 0.000 0.713 181 K HN 0.233 nan 8.250 nan 0.000 0.439 182 I N 1.195 121.553 120.570 -0.354 0.000 2.208 182 I HA -0.293 3.877 4.170 0.000 0.000 0.245 182 I C 2.125 178.151 176.117 -0.151 0.000 1.097 182 I CA 1.702 62.891 61.300 -0.185 0.000 1.363 182 I CB -0.282 37.660 38.000 -0.096 0.000 1.051 182 I HN 0.332 nan 8.210 nan 0.000 0.413 183 D N 0.482 120.750 120.400 -0.220 0.000 2.144 183 D HA -0.228 4.412 4.640 0.000 0.000 0.200 183 D C 1.910 178.105 176.300 -0.174 0.000 0.978 183 D CA 1.576 55.468 54.000 -0.179 0.000 0.833 183 D CB -0.132 40.526 40.800 -0.237 0.000 0.961 183 D HN 0.261 nan 8.370 nan 0.000 0.470 184 N N -2.073 116.467 118.700 -0.266 0.000 2.216 184 N HA -0.147 4.593 4.740 0.000 0.000 0.183 184 N C 1.178 176.731 175.510 0.071 0.000 1.017 184 N CA 0.486 53.456 53.050 -0.133 0.000 0.861 184 N CB 0.018 38.417 38.487 -0.147 0.000 0.986 184 N HN 0.121 nan 8.380 nan 0.000 0.428 185 Y N 0.990 121.256 120.300 -0.056 0.000 2.242 185 Y HA -0.025 4.526 4.550 0.000 0.000 0.291 185 Y C 2.012 177.764 175.900 -0.248 0.000 1.137 185 Y CA 0.407 58.423 58.100 -0.140 0.000 1.181 185 Y CB -0.727 37.681 38.460 -0.085 0.000 0.989 185 Y HN 0.115 nan 8.280 nan 0.000 0.527 186 L N -0.179 121.071 121.223 0.046 0.000 2.042 186 L HA -0.279 4.061 4.340 0.000 0.000 0.210 186 L C 2.337 179.226 176.870 0.032 0.000 1.076 186 L CA 1.598 56.477 54.840 0.066 0.000 0.749 186 L CB -0.378 41.740 42.059 0.097 0.000 0.893 186 L HN 0.135 nan 8.230 nan 0.000 0.432 187 K N -0.174 120.228 120.400 0.002 0.000 2.063 187 K HA -0.185 4.136 4.320 0.000 0.000 0.208 187 K C 2.034 178.600 176.600 -0.057 0.000 1.048 187 K CA 1.217 57.487 56.287 -0.028 0.000 0.928 187 K CB -0.209 32.277 32.500 -0.023 0.000 0.713 187 K HN 0.203 nan 8.250 nan 0.000 0.442 188 L N 0.666 121.866 121.223 -0.039 0.000 2.017 188 L HA -0.216 4.125 4.340 0.000 0.000 0.208 188 L C 2.294 179.097 176.870 -0.112 0.000 1.073 188 L CA 1.221 56.038 54.840 -0.040 0.000 0.745 188 L CB -0.366 41.704 42.059 0.019 0.000 0.894 188 L HN 0.160 nan 8.230 nan 0.000 0.432 189 L N -0.498 120.610 121.223 -0.193 0.000 2.044 189 L HA -0.204 4.136 4.340 0.000 0.000 0.205 189 L C 2.676 179.316 176.870 -0.384 0.000 1.075 189 L CA 1.151 55.869 54.840 -0.204 0.000 0.747 189 L CB -0.461 41.518 42.059 -0.133 0.000 0.903 189 L HN 0.211 nan 8.230 nan 0.000 0.435 190 K N -0.258 119.785 120.400 -0.596 0.000 2.059 190 K HA -0.266 4.054 4.320 0.000 0.000 0.212 190 K C 2.152 178.513 176.600 -0.397 0.000 1.050 190 K CA 2.255 57.981 56.287 -0.934 0.000 0.927 190 K CB -0.254 31.913 32.500 -0.556 0.000 0.714 190 K HN 0.377 nan 8.250 nan 0.000 0.447 191 c N -0.132 118.362 118.600 -0.177 0.000 2.457 191 c HA 0.031 4.601 4.570 0.000 0.000 0.278 191 c C 2.734 176.806 174.090 -0.030 0.000 1.309 191 c CA 0.703 57.014 56.329 -0.030 0.000 1.735 191 c CB -0.814 41.678 42.510 -0.030 0.000 1.992 191 c HN 0.577 nan 8.230 nan 0.000 0.493 192 R N 0.803 121.260 120.500 -0.073 0.000 2.062 192 R HA 0.018 4.358 4.340 0.000 0.000 0.229 192 R C 1.951 178.212 176.300 -0.064 0.000 1.128 192 R CA 1.501 57.577 56.100 -0.041 0.000 0.960 192 R CB -0.235 30.054 30.300 -0.019 0.000 0.855 192 R HN 0.458 nan 8.270 nan 0.000 0.432 193 I N 0.101 120.594 120.570 -0.129 0.000 2.235 193 I HA -0.193 3.978 4.170 0.000 0.000 0.241 193 I C 2.095 178.115 176.117 -0.163 0.000 1.085 193 I CA 1.145 62.379 61.300 -0.110 0.000 1.378 193 I CB -0.063 37.894 38.000 -0.072 0.000 1.076 193 I HN 0.179 nan 8.210 nan 0.000 0.415 194 I N -0.344 120.051 120.570 -0.293 0.000 2.406 194 I HA -0.197 3.973 4.170 0.000 0.000 0.249 194 I C 1.647 177.451 176.117 -0.523 0.000 1.122 194 I CA 1.090 62.134 61.300 -0.426 0.000 1.431 194 I CB -0.202 37.436 38.000 -0.603 0.000 1.087 194 I HN 0.300 nan 8.210 nan 0.000 0.424 195 H N -0.146 118.863 119.070 -0.101 0.000 2.674 195 H HA 0.183 4.740 4.556 0.000 0.000 0.274 195 H C 0.225 175.522 175.328 -0.052 0.000 1.121 195 H CA -0.095 55.912 56.048 -0.070 0.000 1.132 195 H CB 0.119 29.837 29.762 -0.074 0.000 1.606 195 H HN 0.202 nan 8.280 nan 0.000 0.558 196 N N 2.067 120.778 118.700 0.018 0.000 2.696 196 N HA -0.276 4.464 4.740 0.000 0.000 0.249 196 N C -0.637 174.889 175.510 0.027 0.000 1.090 196 N CA 0.903 53.962 53.050 0.015 0.000 0.716 196 N CB -1.278 37.215 38.487 0.011 0.000 1.020 196 N HN 0.426 nan 8.380 nan 0.000 0.548 197 N N -1.317 117.404 118.700 0.035 0.000 2.815 197 N HA -0.184 4.556 4.740 0.000 0.000 0.248 197 N C -1.275 174.243 175.510 0.014 0.000 1.110 197 N CA 0.985 54.047 53.050 0.020 0.000 0.699 197 N CB -1.513 36.983 38.487 0.015 0.000 1.040 197 N HN 0.620 nan 8.380 nan 0.000 0.555 198 N N -0.173 118.543 118.700 0.026 0.000 2.598 198 N HA 0.150 4.890 4.740 0.000 0.000 0.309 198 N C 0.137 175.610 175.510 -0.062 0.000 1.645 198 N CA -0.237 52.810 53.050 -0.004 0.000 0.936 198 N CB 0.283 38.778 38.487 0.013 0.000 1.323 198 N HN 0.205 nan 8.380 nan 0.000 0.497 199 c N 0.000 118.536 118.600 -0.107 0.000 2.653 199 c HA 0.000 4.570 4.570 0.000 0.000 0.325 199 c CA 0.000 56.184 56.329 -0.242 0.000 1.963 199 c CB 0.000 42.388 42.510 -0.203 0.000 2.134 199 c HN 0.000 nan 8.230 nan 0.000 0.568