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 2x4h_1_A DATA FIRST_RESID 10 DATA SEQUENCE LSRREFSYLL TIKRYNDSGE GAKINRIAKD LKIAPSSVFE EVSHLEEKGL DATA SEQUENCE VKKKEDGVWI TNNGTRSINY LIKAHRVIEI LLVNIGIDKQ TACEYSKQFD DATA SEQUENCE YLIPEEIIDK LYNYLGKPSY CPHGLEIPL 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 10 L HA 0.000 nan 4.340 nan 0.000 0.249 10 L C 0.000 176.945 176.870 0.126 0.000 1.165 10 L CA 0.000 54.904 54.840 0.107 0.000 0.813 10 L CB 0.000 42.140 42.059 0.135 0.000 0.961 11 S N 3.676 119.417 115.700 0.070 0.000 2.603 11 S HA 0.472 4.949 4.470 0.012 0.000 0.268 11 S C 1.153 175.666 174.600 -0.146 0.000 1.317 11 S CA -0.579 57.588 58.200 -0.054 0.000 1.012 11 S CB 1.363 64.545 63.200 -0.031 0.000 0.926 11 S HN 0.654 nan 8.310 nan 0.000 0.539 12 R N 0.877 121.100 120.500 -0.462 0.000 2.127 12 R HA -0.048 4.300 4.340 0.012 0.000 0.238 12 R C 2.378 178.677 176.300 -0.000 0.000 1.134 12 R CA 1.463 57.404 56.100 -0.264 0.000 0.975 12 R CB -0.892 29.154 30.300 -0.423 0.000 0.865 12 R HN 0.815 nan 8.270 nan 0.000 0.447 13 R N 1.124 121.610 120.500 -0.023 0.000 2.066 13 R HA -0.104 4.244 4.340 0.012 0.000 0.232 13 R C 1.890 178.307 176.300 0.195 0.000 1.131 13 R CA 1.487 57.645 56.100 0.097 0.000 0.955 13 R CB 0.014 30.363 30.300 0.081 0.000 0.851 13 R HN 0.271 nan 8.270 nan 0.000 0.432 14 E N -0.393 119.862 120.200 0.091 0.000 2.118 14 E HA -0.231 4.126 4.350 0.012 0.000 0.195 14 E C 1.665 178.373 176.600 0.181 0.000 0.992 14 E CA 1.241 57.682 56.400 0.068 0.000 0.804 14 E CB -0.204 29.499 29.700 0.005 0.000 0.741 14 E HN 0.270 nan 8.360 nan 0.000 0.458 15 F N 1.657 121.616 119.950 0.016 0.000 2.095 15 F HA -0.250 4.284 4.527 0.011 0.000 0.298 15 F C 2.351 178.168 175.800 0.028 0.000 1.104 15 F CA 1.537 59.542 58.000 0.008 0.000 1.232 15 F CB -0.383 38.593 39.000 -0.040 0.000 0.987 15 F HN -0.142 nan 8.300 nan 0.000 0.475 16 S N -0.648 115.073 115.700 0.034 0.000 2.370 16 S HA -0.244 4.233 4.470 0.012 0.000 0.226 16 S C 1.838 176.395 174.600 -0.071 0.000 1.033 16 S CA 1.598 59.752 58.200 -0.077 0.000 1.011 16 S CB -0.772 62.426 63.200 -0.004 0.000 0.852 16 S HN 0.465 nan 8.310 nan 0.000 0.457 17 Y N 1.657 121.905 120.300 -0.088 0.000 2.114 17 Y HA -0.051 4.506 4.550 0.011 0.000 0.284 17 Y C 2.198 178.040 175.900 -0.097 0.000 1.143 17 Y CA 1.001 59.060 58.100 -0.069 0.000 1.135 17 Y CB -0.562 37.876 38.460 -0.036 0.000 0.980 17 Y HN 0.153 nan 8.280 nan 0.000 0.499 18 L N -0.891 120.373 121.223 0.069 0.000 2.083 18 L HA -0.243 4.104 4.340 0.012 0.000 0.209 18 L C 2.266 179.059 176.870 -0.128 0.000 1.083 18 L CA 1.080 55.908 54.840 -0.021 0.000 0.752 18 L CB -0.649 41.405 42.059 -0.009 0.000 0.899 18 L HN 0.276 nan 8.230 nan 0.000 0.433 19 L N -0.894 120.166 121.223 -0.272 0.000 2.093 19 L HA -0.180 4.167 4.340 0.012 0.000 0.208 19 L C 2.605 179.354 176.870 -0.201 0.000 1.085 19 L CA 1.308 55.962 54.840 -0.310 0.000 0.755 19 L CB -0.564 41.203 42.059 -0.486 0.000 0.904 19 L HN 0.263 nan 8.230 nan 0.000 0.435 20 T N 0.037 114.494 114.554 -0.161 0.000 2.701 20 T HA -0.141 4.216 4.350 0.012 0.000 0.263 20 T C 1.897 176.589 174.700 -0.013 0.000 1.040 20 T CA 1.314 63.350 62.100 -0.106 0.000 1.147 20 T CB -0.179 68.624 68.868 -0.108 0.000 0.865 20 T HN 0.163 nan 8.240 nan 0.000 0.426 21 I N 0.938 121.505 120.570 -0.004 0.000 2.163 21 I HA -0.221 3.956 4.170 0.012 0.000 0.243 21 I C 2.644 178.737 176.117 -0.040 0.000 1.085 21 I CA 1.406 62.711 61.300 0.008 0.000 1.347 21 I CB -0.315 37.674 38.000 -0.017 0.000 1.044 21 I HN 0.193 nan 8.210 nan 0.000 0.408 22 K N 1.047 121.405 120.400 -0.071 0.000 2.097 22 K HA -0.238 4.089 4.320 0.012 0.000 0.206 22 K C 2.345 178.872 176.600 -0.122 0.000 1.049 22 K CA 1.345 57.583 56.287 -0.083 0.000 0.933 22 K CB -0.096 32.358 32.500 -0.076 0.000 0.717 22 K HN 0.132 nan 8.250 nan 0.000 0.442 23 R N -0.465 119.927 120.500 -0.180 0.000 2.103 23 R HA -0.201 4.146 4.340 0.012 0.000 0.242 23 R C 1.964 178.055 176.300 -0.349 0.000 1.142 23 R CA 1.960 57.890 56.100 -0.283 0.000 0.960 23 R CB -0.336 29.729 30.300 -0.392 0.000 0.858 23 R HN 0.302 nan 8.270 nan 0.000 0.439 24 Y N 0.254 120.444 120.300 -0.184 0.000 2.163 24 Y HA -0.106 4.451 4.550 0.012 0.000 0.288 24 Y C 2.087 177.803 175.900 -0.306 0.000 1.136 24 Y CA 1.943 59.904 58.100 -0.230 0.000 1.147 24 Y CB -0.290 38.007 38.460 -0.272 0.000 0.987 24 Y HN 0.274 nan 8.280 nan 0.000 0.509 25 N N -0.020 118.531 118.700 -0.249 0.000 2.104 25 N HA -0.192 4.555 4.740 0.012 0.000 0.190 25 N C 0.943 176.425 175.510 -0.046 0.000 1.024 25 N CA 1.239 54.072 53.050 -0.362 0.000 0.853 25 N CB -0.208 38.144 38.487 -0.225 0.000 1.008 25 N HN 0.300 nan 8.380 nan 0.000 0.424 26 D N 0.186 120.560 120.400 -0.044 0.000 2.310 26 D HA -0.021 4.626 4.640 0.012 0.000 0.212 26 D C 1.111 177.404 176.300 -0.013 0.000 0.965 26 D CA 0.797 54.791 54.000 -0.010 0.000 0.879 26 D CB -0.077 40.697 40.800 -0.044 0.000 0.921 26 D HN 0.123 nan 8.370 nan 0.000 0.510 27 S N -1.084 114.592 115.700 -0.039 0.000 2.575 27 S HA 0.327 4.804 4.470 0.012 0.000 0.215 27 S C 1.525 176.149 174.600 0.040 0.000 0.966 27 S CA 0.359 58.549 58.200 -0.016 0.000 0.911 27 S CB 0.895 64.063 63.200 -0.053 0.000 0.780 27 S HN 0.389 nan 8.310 nan 0.000 0.514 28 G N 1.465 110.315 108.800 0.085 0.000 2.141 28 G HA2 -0.193 3.774 3.960 0.012 0.000 0.231 28 G HA3 -0.193 3.774 3.960 0.012 0.000 0.231 28 G C -0.347 174.689 174.900 0.227 0.000 0.984 28 G CA -0.317 44.898 45.100 0.192 0.000 0.660 28 G HN 0.503 nan 8.290 nan 0.000 0.525 29 E N -0.365 119.840 120.200 0.009 0.000 2.293 29 E HA 0.545 4.902 4.350 0.012 0.000 0.270 29 E C 0.623 176.854 176.600 -0.615 0.000 0.879 29 E CA -0.540 55.820 56.400 -0.068 0.000 0.756 29 E CB 1.700 31.393 29.700 -0.012 0.000 1.208 29 E HN 0.404 nan 8.360 nan 0.000 0.428 30 G N 0.935 109.421 108.800 -0.523 0.000 2.491 30 G HA2 0.353 4.320 3.960 0.012 0.000 0.242 30 G HA3 0.353 4.320 3.960 0.012 0.000 0.242 30 G C -0.237 174.352 174.900 -0.519 0.000 1.266 30 G CA -0.250 44.320 45.100 -0.883 0.000 0.844 30 G HN 0.477 nan 8.290 nan 0.000 0.571 31 A N 2.474 124.995 122.820 -0.499 0.000 2.362 31 A HA 0.534 4.861 4.320 0.012 0.000 0.276 31 A C 0.462 177.843 177.584 -0.339 0.000 1.153 31 A CA -0.501 51.262 52.037 -0.456 0.000 0.813 31 A CB 0.446 19.277 19.000 -0.282 0.000 1.081 31 A HN 0.513 nan 8.150 nan 0.000 0.507 32 K N 3.255 123.417 120.400 -0.397 0.000 2.172 32 K HA 0.252 4.579 4.320 0.012 0.000 0.276 32 K C 1.045 177.543 176.600 -0.170 0.000 1.013 32 K CA -0.759 55.393 56.287 -0.225 0.000 0.913 32 K CB 0.976 33.354 32.500 -0.204 0.000 1.055 32 K HN 0.548 nan 8.250 nan 0.000 0.461 33 I N 1.836 122.366 120.570 -0.067 0.000 2.113 33 I HA -0.358 3.819 4.170 0.012 0.000 0.242 33 I C 1.436 177.534 176.117 -0.031 0.000 1.064 33 I CA 1.556 62.852 61.300 -0.006 0.000 1.320 33 I CB -0.929 37.127 38.000 0.094 0.000 1.028 33 I HN 0.548 nan 8.210 nan 0.000 0.406 34 N N 0.742 119.420 118.700 -0.037 0.000 2.289 34 N HA -0.152 4.596 4.740 0.012 0.000 0.184 34 N C 1.922 177.392 175.510 -0.068 0.000 1.016 34 N CA 0.943 53.969 53.050 -0.040 0.000 0.872 34 N CB -0.244 38.223 38.487 -0.033 0.000 0.973 34 N HN 0.464 nan 8.380 nan 0.000 0.433 35 R N 0.147 120.573 120.500 -0.124 0.000 2.080 35 R HA 0.187 4.534 4.340 0.012 0.000 0.222 35 R C 2.174 178.417 176.300 -0.096 0.000 1.107 35 R CA 0.454 56.474 56.100 -0.133 0.000 0.980 35 R CB -0.193 29.940 30.300 -0.279 0.000 0.879 35 R HN 0.223 nan 8.270 nan 0.000 0.439 36 I N 1.122 121.610 120.570 -0.137 0.000 2.163 36 I HA -0.294 3.883 4.170 0.012 0.000 0.243 36 I C 2.693 178.722 176.117 -0.146 0.000 1.085 36 I CA 1.415 62.635 61.300 -0.133 0.000 1.347 36 I CB -0.559 37.343 38.000 -0.163 0.000 1.044 36 I HN 0.148 nan 8.210 nan 0.000 0.408 37 A N 0.942 123.702 122.820 -0.100 0.000 1.851 37 A HA -0.297 4.030 4.320 0.012 0.000 0.216 37 A C 2.438 179.984 177.584 -0.063 0.000 1.195 37 A CA 2.237 54.232 52.037 -0.070 0.000 0.622 37 A CB -0.684 18.301 19.000 -0.024 0.000 0.831 37 A HN 0.365 nan 8.150 nan 0.000 0.444 38 K N -0.803 119.568 120.400 -0.048 0.000 2.032 38 K HA -0.220 4.107 4.320 0.012 0.000 0.209 38 K C 1.414 177.991 176.600 -0.038 0.000 1.048 38 K CA 1.853 58.120 56.287 -0.035 0.000 0.927 38 K CB -0.289 32.197 32.500 -0.024 0.000 0.712 38 K HN 0.394 nan 8.250 nan 0.000 0.441 39 D N 0.529 120.907 120.400 -0.037 0.000 2.218 39 D HA -0.117 4.531 4.640 0.012 0.000 0.204 39 D C 1.727 177.982 176.300 -0.076 0.000 0.976 39 D CA 0.911 54.888 54.000 -0.039 0.000 0.853 39 D CB 0.112 40.908 40.800 -0.006 0.000 0.939 39 D HN 0.275 nan 8.370 nan 0.000 0.481 40 L N -0.496 120.662 121.223 -0.110 0.000 2.513 40 L HA 0.134 4.481 4.340 0.012 0.000 0.222 40 L C 0.039 176.858 176.870 -0.085 0.000 1.096 40 L CA 0.043 54.804 54.840 -0.132 0.000 0.857 40 L CB 0.099 42.011 42.059 -0.244 0.000 1.026 40 L HN -0.091 nan 8.230 nan 0.000 0.469 41 K N 1.242 121.603 120.400 -0.064 0.000 3.335 41 K HA -0.108 4.219 4.320 0.012 0.000 0.271 41 K C -0.886 175.698 176.600 -0.027 0.000 1.105 41 K CA 0.379 56.644 56.287 -0.038 0.000 0.799 41 K CB -1.485 30.997 32.500 -0.030 0.000 1.309 41 K HN 0.244 nan 8.250 nan 0.000 0.469 42 I N -0.371 120.182 120.570 -0.027 0.000 2.827 42 I HA 0.450 4.628 4.170 0.012 0.000 0.298 42 I C 0.274 176.397 176.117 0.010 0.000 1.235 42 I CA -1.328 59.971 61.300 -0.001 0.000 1.021 42 I CB 2.017 40.017 38.000 0.000 0.000 1.259 42 I HN 0.235 nan 8.210 nan 0.000 0.427 43 A N 5.224 128.062 122.820 0.030 0.000 2.498 43 A HA 0.294 4.621 4.320 0.012 0.000 0.239 43 A C -1.839 175.775 177.584 0.050 0.000 1.068 43 A CA -0.648 51.408 52.037 0.032 0.000 0.766 43 A CB -0.323 18.698 19.000 0.035 0.000 1.003 43 A HN 0.572 nan 8.150 nan 0.000 0.497 44 P HA -0.194 nan 4.420 nan 0.000 0.216 44 P C 1.743 179.109 177.300 0.109 0.000 1.150 44 P CA 2.192 65.330 63.100 0.063 0.000 0.843 44 P CB -0.003 31.718 31.700 0.034 0.000 0.787 45 S N -1.547 114.200 115.700 0.078 0.000 2.383 45 S HA -0.100 4.377 4.470 0.012 0.000 0.227 45 S C 2.027 176.715 174.600 0.146 0.000 1.026 45 S CA 1.489 59.743 58.200 0.091 0.000 0.981 45 S CB -1.423 61.794 63.200 0.029 0.000 0.818 45 S HN 0.060 nan 8.310 nan 0.000 0.472 46 S N 1.571 117.345 115.700 0.123 0.000 2.383 46 S HA -0.000 4.477 4.470 0.012 0.000 0.227 46 S C 1.964 176.687 174.600 0.204 0.000 1.026 46 S CA 1.110 59.392 58.200 0.138 0.000 0.981 46 S CB -0.580 62.692 63.200 0.119 0.000 0.818 46 S HN 0.411 nan 8.310 nan 0.000 0.472 47 V N 1.283 121.338 119.914 0.235 0.000 2.307 47 V HA -0.151 3.976 4.120 0.012 0.000 0.245 47 V C 1.849 178.095 176.094 0.253 0.000 1.045 47 V CA 1.777 64.268 62.300 0.319 0.000 1.024 47 V CB -0.726 31.211 31.823 0.190 0.000 0.651 47 V HN 0.470 nan 8.190 nan 0.000 0.449 48 F N 1.027 121.031 119.950 0.090 0.000 2.065 48 F HA -0.276 4.258 4.527 0.012 0.000 0.298 48 F C 2.535 178.363 175.800 0.047 0.000 1.112 48 F CA 2.498 60.532 58.000 0.057 0.000 1.212 48 F CB -0.185 38.835 39.000 0.033 0.000 0.975 48 F HN 0.184 nan 8.300 nan 0.000 0.476 49 E N -0.162 120.207 120.200 0.283 0.000 2.038 49 E HA -0.326 4.031 4.350 0.012 0.000 0.195 49 E C 2.136 178.744 176.600 0.013 0.000 1.000 49 E CA 1.608 58.103 56.400 0.157 0.000 0.803 49 E CB -0.248 29.528 29.700 0.127 0.000 0.750 49 E HN 0.440 nan 8.360 nan 0.000 0.448 50 E N -0.131 120.056 120.200 -0.021 0.000 2.110 50 E HA -0.141 4.216 4.350 0.012 0.000 0.193 50 E C 1.908 178.409 176.600 -0.165 0.000 0.988 50 E CA 1.014 57.324 56.400 -0.150 0.000 0.804 50 E CB -0.150 29.284 29.700 -0.443 0.000 0.745 50 E HN 0.142 nan 8.360 nan 0.000 0.458 51 V N 0.229 120.064 119.914 -0.131 0.000 2.343 51 V HA -0.266 3.861 4.120 0.012 0.000 0.247 51 V C 2.267 178.257 176.094 -0.173 0.000 1.051 51 V CA 2.007 64.222 62.300 -0.141 0.000 1.036 51 V CB -0.602 31.133 31.823 -0.146 0.000 0.654 51 V HN 0.295 nan 8.190 nan 0.000 0.451 52 S N -1.438 114.122 115.700 -0.234 0.000 2.400 52 S HA -0.270 4.207 4.470 0.012 0.000 0.232 52 S C 1.885 176.469 174.600 -0.026 0.000 1.025 52 S CA 1.668 59.774 58.200 -0.157 0.000 0.993 52 S CB -0.558 62.556 63.200 -0.144 0.000 0.808 52 S HN 0.776 nan 8.310 nan 0.000 0.478 53 H N 1.046 120.044 119.070 -0.120 0.000 2.357 53 H HA 0.072 4.635 4.556 0.012 0.000 0.301 53 H C 1.976 177.253 175.328 -0.085 0.000 1.082 53 H CA 1.130 57.124 56.048 -0.091 0.000 1.342 53 H CB -0.097 29.603 29.762 -0.103 0.000 1.389 53 H HN 0.299 nan 8.280 nan 0.000 0.511 54 L N 0.559 121.667 121.223 -0.191 0.000 2.093 54 L HA -0.146 4.201 4.340 0.012 0.000 0.208 54 L C 2.669 179.462 176.870 -0.128 0.000 1.085 54 L CA 1.339 56.056 54.840 -0.206 0.000 0.755 54 L CB -0.360 41.613 42.059 -0.142 0.000 0.904 54 L HN 0.408 nan 8.230 nan 0.000 0.435 55 E N 0.591 120.735 120.200 -0.093 0.000 2.077 55 E HA -0.252 4.105 4.350 0.012 0.000 0.193 55 E C 1.973 178.542 176.600 -0.052 0.000 0.989 55 E CA 1.297 57.661 56.400 -0.060 0.000 0.800 55 E CB 0.090 29.755 29.700 -0.059 0.000 0.746 55 E HN 0.458 nan 8.360 nan 0.000 0.452 56 E N 0.130 120.299 120.200 -0.050 0.000 2.153 56 E HA -0.173 4.184 4.350 0.012 0.000 0.194 56 E C 1.631 178.201 176.600 -0.051 0.000 0.988 56 E CA 1.027 57.410 56.400 -0.028 0.000 0.811 56 E CB 0.079 29.791 29.700 0.018 0.000 0.746 56 E HN 0.146 nan 8.360 nan 0.000 0.466 57 K N -0.643 119.694 120.400 -0.106 0.000 2.444 57 K HA 0.075 4.403 4.320 0.012 0.000 0.193 57 K C 0.837 177.397 176.600 -0.066 0.000 1.024 57 K CA 0.420 56.645 56.287 -0.103 0.000 1.077 57 K CB 0.647 33.040 32.500 -0.178 0.000 0.833 57 K HN 0.206 nan 8.250 nan 0.000 0.517 58 G N 1.305 110.075 108.800 -0.050 0.000 2.160 58 G HA2 -0.264 3.703 3.960 0.012 0.000 0.251 58 G HA3 -0.264 3.703 3.960 0.012 0.000 0.251 58 G C 0.549 175.437 174.900 -0.020 0.000 1.008 58 G CA 0.170 45.253 45.100 -0.028 0.000 0.724 58 G HN 0.293 nan 8.290 nan 0.000 0.514 59 L N -0.931 120.274 121.223 -0.031 0.000 2.463 59 L HA 0.358 4.705 4.340 0.012 0.000 0.219 59 L C 1.432 178.307 176.870 0.008 0.000 1.088 59 L CA 0.974 55.806 54.840 -0.013 0.000 0.849 59 L CB 0.066 42.107 42.059 -0.030 0.000 1.012 59 L HN 0.464 nan 8.230 nan 0.000 0.468 60 V N -3.156 116.759 119.914 0.002 0.000 3.158 60 V HA 0.601 4.728 4.120 0.012 0.000 0.311 60 V C -0.985 175.130 176.094 0.034 0.000 1.181 60 V CA -0.876 61.443 62.300 0.032 0.000 1.054 60 V CB 2.450 34.285 31.823 0.019 0.000 1.085 60 V HN 0.077 nan 8.190 nan 0.000 0.446 61 K N 1.024 121.468 120.400 0.074 0.000 2.525 61 K HA 0.485 4.812 4.320 0.012 0.000 0.254 61 K C -1.255 175.410 176.600 0.108 0.000 0.934 61 K CA -0.714 55.612 56.287 0.066 0.000 0.802 61 K CB 2.461 34.995 32.500 0.058 0.000 1.295 61 K HN 0.882 nan 8.250 nan 0.000 0.433 62 K N 3.441 123.881 120.400 0.067 0.000 2.205 62 K HA 0.271 4.598 4.320 0.012 0.000 0.279 62 K C -0.465 176.197 176.600 0.103 0.000 1.027 62 K CA -0.219 56.119 56.287 0.083 0.000 0.932 62 K CB 1.305 33.823 32.500 0.031 0.000 1.032 62 K HN 0.456 nan 8.250 nan 0.000 0.466 63 K N 1.297 121.795 120.400 0.163 0.000 2.372 63 K HA 0.188 4.515 4.320 0.012 0.000 0.251 63 K C 0.614 177.285 176.600 0.118 0.000 1.055 63 K CA -0.956 55.401 56.287 0.117 0.000 0.879 63 K CB 1.063 33.613 32.500 0.084 0.000 1.384 63 K HN 0.331 nan 8.250 nan 0.000 0.465 64 E N 1.470 121.719 120.200 0.083 0.000 2.160 64 E HA -0.200 4.157 4.350 0.012 0.000 0.195 64 E C 0.892 177.548 176.600 0.092 0.000 0.991 64 E CA 1.621 58.064 56.400 0.072 0.000 0.810 64 E CB -0.074 29.654 29.700 0.047 0.000 0.742 64 E HN 0.627 nan 8.360 nan 0.000 0.466 65 D N -0.785 119.703 120.400 0.147 0.000 2.340 65 D HA 0.165 4.812 4.640 0.012 0.000 0.217 65 D C 0.972 177.337 176.300 0.110 0.000 1.081 65 D CA 0.608 54.693 54.000 0.140 0.000 0.842 65 D CB 0.514 41.430 40.800 0.194 0.000 0.934 65 D HN 0.118 nan 8.370 nan 0.000 0.511 66 G N -0.711 108.164 108.800 0.124 0.000 2.280 66 G HA2 -0.010 3.957 3.960 0.012 0.000 0.277 66 G HA3 -0.010 3.957 3.960 0.012 0.000 0.277 66 G C -1.308 173.633 174.900 0.069 0.000 1.288 66 G CA -0.385 44.733 45.100 0.030 0.000 1.075 66 G HN 0.200 nan 8.290 nan 0.000 0.480 67 V N 0.067 119.937 119.914 -0.074 0.000 2.465 67 V HA 0.655 4.782 4.120 0.012 0.000 0.279 67 V C -0.515 175.488 176.094 -0.151 0.000 1.045 67 V CA 0.141 62.423 62.300 -0.031 0.000 0.938 67 V CB 1.076 32.866 31.823 -0.056 0.000 0.986 67 V HN 0.597 nan 8.190 nan 0.000 0.467 68 W N 3.741 125.039 121.300 -0.004 0.000 2.739 68 W HA 0.620 5.286 4.660 0.011 0.000 0.331 68 W C -0.135 176.385 176.519 0.002 0.000 1.049 68 W CA -0.599 56.749 57.345 0.005 0.000 1.234 68 W CB 1.612 31.074 29.460 0.003 0.000 1.404 68 W HN 0.440 nan 8.180 nan 0.000 0.477 69 I N 3.716 124.407 120.570 0.203 0.000 2.634 69 I HA 0.159 4.336 4.170 0.012 0.000 0.284 69 I C 0.994 177.195 176.117 0.139 0.000 1.124 69 I CA 0.362 61.737 61.300 0.124 0.000 1.417 69 I CB 0.749 38.795 38.000 0.076 0.000 1.396 69 I HN 0.549 nan 8.210 nan 0.000 0.571 70 T N 2.586 117.193 114.554 0.087 0.000 2.862 70 T HA 0.243 4.601 4.350 0.012 0.000 0.276 70 T C 1.050 175.782 174.700 0.054 0.000 0.974 70 T CA -0.636 61.503 62.100 0.066 0.000 0.966 70 T CB 0.814 69.705 68.868 0.039 0.000 1.072 70 T HN 0.617 nan 8.240 nan 0.000 0.538 71 N N 1.234 119.958 118.700 0.040 0.000 2.094 71 N HA -0.123 4.624 4.740 0.012 0.000 0.191 71 N C 1.654 177.182 175.510 0.031 0.000 1.023 71 N CA 1.200 54.269 53.050 0.033 0.000 0.857 71 N CB -0.779 37.720 38.487 0.021 0.000 1.013 71 N HN 0.551 nan 8.380 nan 0.000 0.426 72 N N 0.156 118.869 118.700 0.023 0.000 2.166 72 N HA -0.052 4.695 4.740 0.012 0.000 0.186 72 N C 1.780 177.308 175.510 0.030 0.000 1.019 72 N CA 1.158 54.219 53.050 0.018 0.000 0.856 72 N CB -0.747 37.742 38.487 0.004 0.000 0.993 72 N HN 0.339 nan 8.380 nan 0.000 0.426 73 G N -0.085 108.736 108.800 0.035 0.000 2.418 73 G HA2 -0.224 3.743 3.960 0.012 0.000 0.217 73 G HA3 -0.224 3.743 3.960 0.012 0.000 0.217 73 G C 1.606 176.543 174.900 0.062 0.000 1.158 73 G CA 1.405 46.532 45.100 0.045 0.000 0.771 73 G HN 0.267 nan 8.290 nan 0.000 0.545 74 T N 0.505 115.094 114.554 0.058 0.000 2.777 74 T HA -0.059 4.298 4.350 0.012 0.000 0.266 74 T C 2.488 177.234 174.700 0.075 0.000 1.040 74 T CA 1.041 63.178 62.100 0.062 0.000 1.141 74 T CB -0.138 68.762 68.868 0.053 0.000 0.868 74 T HN 0.242 nan 8.240 nan 0.000 0.444 75 R N 1.019 121.558 120.500 0.066 0.000 2.096 75 R HA -0.079 4.268 4.340 0.012 0.000 0.240 75 R C 2.850 179.222 176.300 0.121 0.000 1.139 75 R CA 1.722 57.866 56.100 0.075 0.000 0.952 75 R CB -0.442 29.884 30.300 0.044 0.000 0.854 75 R HN 0.284 nan 8.270 nan 0.000 0.436 76 S N 0.797 116.568 115.700 0.119 0.000 2.383 76 S HA -0.079 4.398 4.470 0.012 0.000 0.227 76 S C 1.969 176.718 174.600 0.248 0.000 1.026 76 S CA 0.884 59.189 58.200 0.175 0.000 0.981 76 S CB -0.154 63.125 63.200 0.132 0.000 0.818 76 S HN 0.217 nan 8.310 nan 0.000 0.472 77 I N 2.213 122.920 120.570 0.228 0.000 2.113 77 I HA -0.233 3.944 4.170 0.012 0.000 0.238 77 I C 2.106 178.393 176.117 0.284 0.000 1.070 77 I CA 1.101 62.597 61.300 0.326 0.000 1.332 77 I CB -0.419 37.683 38.000 0.170 0.000 1.044 77 I HN 0.235 nan 8.210 nan 0.000 0.402 78 N N 0.155 118.960 118.700 0.175 0.000 2.166 78 N HA -0.252 4.495 4.740 0.012 0.000 0.186 78 N C 1.732 177.295 175.510 0.089 0.000 1.019 78 N CA 1.282 54.401 53.050 0.115 0.000 0.856 78 N CB -0.599 37.936 38.487 0.080 0.000 0.993 78 N HN 0.419 nan 8.380 nan 0.000 0.426 79 Y N 0.957 121.275 120.300 0.030 0.000 2.181 79 Y HA -0.091 4.466 4.550 0.011 0.000 0.288 79 Y C 2.078 177.969 175.900 -0.015 0.000 1.146 79 Y CA 0.995 59.093 58.100 -0.003 0.000 1.164 79 Y CB -0.373 38.087 38.460 0.000 0.000 0.982 79 Y HN -0.016 nan 8.280 nan 0.000 0.515 80 L N 0.247 121.351 121.223 -0.198 0.000 2.179 80 L HA -0.058 4.289 4.340 0.012 0.000 0.208 80 L C 2.135 178.783 176.870 -0.371 0.000 1.096 80 L CA 1.382 55.975 54.840 -0.410 0.000 0.779 80 L CB -0.841 40.929 42.059 -0.482 0.000 0.922 80 L HN 0.345 nan 8.230 nan 0.000 0.443 81 I N -0.358 120.122 120.570 -0.149 0.000 2.208 81 I HA -0.348 3.829 4.170 0.012 0.000 0.245 81 I C 2.548 178.637 176.117 -0.047 0.000 1.097 81 I CA 1.590 62.882 61.300 -0.014 0.000 1.363 81 I CB -0.414 37.649 38.000 0.104 0.000 1.051 81 I HN 0.307 nan 8.210 nan 0.000 0.413 82 K N 1.326 121.646 120.400 -0.134 0.000 2.057 82 K HA -0.188 4.139 4.320 0.012 0.000 0.207 82 K C 2.196 178.691 176.600 -0.174 0.000 1.049 82 K CA 1.500 57.698 56.287 -0.147 0.000 0.931 82 K CB -0.074 32.304 32.500 -0.203 0.000 0.714 82 K HN 0.297 nan 8.250 nan 0.000 0.440 83 A N 0.540 123.156 122.820 -0.339 0.000 1.898 83 A HA -0.214 4.113 4.320 0.012 0.000 0.216 83 A C 1.964 179.486 177.584 -0.104 0.000 1.181 83 A CA 1.905 53.782 52.037 -0.266 0.000 0.620 83 A CB -0.906 17.846 19.000 -0.413 0.000 0.819 83 A HN 0.611 nan 8.150 nan 0.000 0.442 84 H N -0.248 118.710 119.070 -0.186 0.000 2.321 84 H HA -0.041 4.522 4.556 0.011 0.000 0.300 84 H C 2.193 177.490 175.328 -0.052 0.000 1.087 84 H CA 2.192 58.162 56.048 -0.129 0.000 1.319 84 H CB -0.095 29.579 29.762 -0.147 0.000 1.379 84 H HN 0.424 nan 8.280 nan 0.000 0.501 85 R N -0.596 119.850 120.500 -0.089 0.000 2.119 85 R HA -0.004 4.343 4.340 0.012 0.000 0.222 85 R C 2.464 178.746 176.300 -0.030 0.000 1.088 85 R CA 0.951 57.004 56.100 -0.078 0.000 0.984 85 R CB 0.030 30.362 30.300 0.053 0.000 0.884 85 R HN 0.193 nan 8.270 nan 0.000 0.447 86 V N 1.293 121.211 119.914 0.006 0.000 2.307 86 V HA -0.230 3.897 4.120 0.012 0.000 0.245 86 V C 2.162 178.281 176.094 0.041 0.000 1.045 86 V CA 1.699 64.037 62.300 0.062 0.000 1.024 86 V CB -0.296 31.592 31.823 0.108 0.000 0.651 86 V HN 0.219 nan 8.190 nan 0.000 0.449 87 I N -0.277 120.297 120.570 0.006 0.000 2.226 87 I HA -0.256 3.921 4.170 0.012 0.000 0.245 87 I C 2.538 178.657 176.117 0.002 0.000 1.100 87 I CA 1.656 62.974 61.300 0.031 0.000 1.374 87 I CB -0.403 37.613 38.000 0.027 0.000 1.057 87 I HN 0.358 nan 8.210 nan 0.000 0.413 88 E N 0.734 120.880 120.200 -0.090 0.000 2.049 88 E HA -0.264 4.093 4.350 0.012 0.000 0.198 88 E C 2.320 178.921 176.600 0.001 0.000 1.007 88 E CA 1.714 58.074 56.400 -0.068 0.000 0.809 88 E CB -0.204 29.419 29.700 -0.128 0.000 0.749 88 E HN 0.479 nan 8.360 nan 0.000 0.450 89 I N 0.709 121.284 120.570 0.008 0.000 2.118 89 I HA -0.306 3.871 4.170 0.012 0.000 0.241 89 I C 2.599 178.734 176.117 0.031 0.000 1.070 89 I CA 0.743 62.053 61.300 0.017 0.000 1.327 89 I CB -0.294 37.716 38.000 0.018 0.000 1.034 89 I HN 0.176 nan 8.210 nan 0.000 0.405 90 L N 0.889 122.148 121.223 0.059 0.000 2.013 90 L HA -0.231 4.116 4.340 0.012 0.000 0.212 90 L C 2.319 179.236 176.870 0.078 0.000 1.073 90 L CA 1.942 56.837 54.840 0.092 0.000 0.753 90 L CB -0.568 41.569 42.059 0.130 0.000 0.890 90 L HN 0.148 nan 8.230 nan 0.000 0.432 91 L N -1.811 119.458 121.223 0.078 0.000 2.046 91 L HA -0.187 4.160 4.340 0.012 0.000 0.208 91 L C 2.433 179.343 176.870 0.067 0.000 1.077 91 L CA 1.014 55.906 54.840 0.086 0.000 0.747 91 L CB -0.746 41.386 42.059 0.122 0.000 0.896 91 L HN 0.141 nan 8.230 nan 0.000 0.432 92 V N 0.157 120.098 119.914 0.046 0.000 2.343 92 V HA -0.248 3.879 4.120 0.012 0.000 0.247 92 V C 2.242 178.347 176.094 0.019 0.000 1.051 92 V CA 1.694 64.009 62.300 0.025 0.000 1.036 92 V CB -0.706 31.114 31.823 -0.005 0.000 0.654 92 V HN 0.478 nan 8.190 nan 0.000 0.451 93 N N 0.871 119.583 118.700 0.020 0.000 2.104 93 N HA -0.144 4.603 4.740 0.012 0.000 0.190 93 N C 1.756 177.281 175.510 0.025 0.000 1.024 93 N CA 2.039 55.098 53.050 0.014 0.000 0.853 93 N CB -0.474 38.020 38.487 0.011 0.000 1.008 93 N HN 0.730 nan 8.380 nan 0.000 0.424 94 I N -3.556 117.037 120.570 0.039 0.000 3.291 94 I HA 0.232 4.409 4.170 0.012 0.000 0.279 94 I C 0.743 176.879 176.117 0.032 0.000 1.294 94 I CA 0.685 62.007 61.300 0.037 0.000 1.428 94 I CB -0.253 37.772 38.000 0.040 0.000 1.070 94 I HN 0.079 nan 8.210 nan 0.000 0.478 95 G N 2.126 110.947 108.800 0.034 0.000 2.181 95 G HA2 -0.109 3.858 3.960 0.012 0.000 0.152 95 G HA3 -0.109 3.858 3.960 0.012 0.000 0.152 95 G C -0.237 174.692 174.900 0.049 0.000 1.026 95 G CA -0.278 44.842 45.100 0.033 0.000 0.699 95 G HN 0.391 nan 8.290 nan 0.000 0.497 96 I N 1.166 121.776 120.570 0.067 0.000 2.385 96 I HA 0.270 4.447 4.170 0.012 0.000 0.294 96 I C 0.769 176.930 176.117 0.073 0.000 0.988 96 I CA -0.864 60.497 61.300 0.103 0.000 1.265 96 I CB 1.235 39.340 38.000 0.175 0.000 1.388 96 I HN 0.262 nan 8.210 nan 0.000 0.480 97 D N 4.520 124.959 120.400 0.065 0.000 2.478 97 D HA -0.082 4.565 4.640 0.012 0.000 0.234 97 D C 0.937 177.255 176.300 0.030 0.000 1.154 97 D CA 0.062 54.082 54.000 0.034 0.000 0.874 97 D CB 1.150 41.966 40.800 0.027 0.000 1.198 97 D HN 0.310 nan 8.370 nan 0.000 0.455 98 K N 2.249 122.646 120.400 -0.005 0.000 2.152 98 K HA -0.188 4.139 4.320 0.012 0.000 0.206 98 K C 1.969 178.616 176.600 0.078 0.000 1.048 98 K CA 1.909 58.172 56.287 -0.040 0.000 0.933 98 K CB -0.601 31.789 32.500 -0.183 0.000 0.721 98 K HN 0.738 nan 8.250 nan 0.000 0.447 99 Q N 0.082 119.934 119.800 0.087 0.000 2.163 99 Q HA -0.045 4.302 4.340 0.012 0.000 0.198 99 Q C 1.744 177.766 176.000 0.037 0.000 0.954 99 Q CA 1.739 57.614 55.803 0.121 0.000 0.851 99 Q CB -0.624 28.156 28.738 0.070 0.000 0.928 99 Q HN 0.407 nan 8.270 nan 0.000 0.459 100 T N 1.551 116.096 114.554 -0.015 0.000 2.904 100 T HA 0.057 4.414 4.350 0.012 0.000 0.267 100 T C 2.040 176.690 174.700 -0.084 0.000 1.059 100 T CA 1.109 63.122 62.100 -0.145 0.000 1.137 100 T CB -0.239 68.552 68.868 -0.128 0.000 0.879 100 T HN 0.487 nan 8.240 nan 0.000 0.467 101 A N 0.792 123.660 122.820 0.079 0.000 1.883 101 A HA -0.171 4.156 4.320 0.012 0.000 0.217 101 A C 2.710 180.344 177.584 0.082 0.000 1.186 101 A CA 1.628 53.751 52.037 0.142 0.000 0.624 101 A CB -1.499 17.565 19.000 0.107 0.000 0.822 101 A HN 0.603 nan 8.150 nan 0.000 0.444 102 C N -0.620 118.734 119.300 0.090 0.000 2.413 102 C HA -0.145 4.323 4.460 0.012 0.000 0.277 102 C C 2.740 177.786 174.990 0.094 0.000 1.228 102 C CA 1.731 60.807 59.018 0.097 0.000 1.731 102 C CB -1.140 26.654 27.740 0.090 0.000 2.042 102 C HN 0.795 nan 8.230 nan 0.000 0.468 103 E N -1.204 118.994 120.200 -0.004 0.000 2.051 103 E HA -0.228 4.129 4.350 0.012 0.000 0.192 103 E C 1.995 178.577 176.600 -0.029 0.000 0.991 103 E CA 1.836 58.204 56.400 -0.054 0.000 0.799 103 E CB -0.451 29.161 29.700 -0.147 0.000 0.748 103 E HN 0.733 nan 8.360 nan 0.000 0.449 104 Y N 0.625 120.912 120.300 -0.021 0.000 2.128 104 Y HA -0.203 4.353 4.550 0.011 0.000 0.284 104 Y C 2.873 178.534 175.900 -0.398 0.000 1.154 104 Y CA 1.365 59.422 58.100 -0.073 0.000 1.149 104 Y CB -1.131 37.348 38.460 0.032 0.000 0.976 104 Y HN 0.141 nan 8.280 nan 0.000 0.505 105 S N -0.077 115.518 115.700 -0.175 0.000 2.368 105 S HA -0.193 4.285 4.470 0.012 0.000 0.225 105 S C 2.032 176.468 174.600 -0.274 0.000 1.030 105 S CA 1.396 59.359 58.200 -0.396 0.000 0.999 105 S CB -0.192 62.855 63.200 -0.255 0.000 0.844 105 S HN 0.436 nan 8.310 nan 0.000 0.459 106 K N 0.545 120.940 120.400 -0.009 0.000 2.152 106 K HA -0.153 4.174 4.320 0.012 0.000 0.206 106 K C 2.340 178.963 176.600 0.038 0.000 1.048 106 K CA 1.553 57.853 56.287 0.021 0.000 0.933 106 K CB -0.286 32.219 32.500 0.008 0.000 0.721 106 K HN 0.584 nan 8.250 nan 0.000 0.447 107 Q N -0.399 119.379 119.800 -0.038 0.000 2.224 107 Q HA -0.119 4.228 4.340 0.012 0.000 0.203 107 Q C 0.996 177.101 176.000 0.175 0.000 0.970 107 Q CA 1.325 57.196 55.803 0.114 0.000 0.865 107 Q CB 0.103 28.956 28.738 0.192 0.000 0.922 107 Q HN 0.533 nan 8.270 nan 0.000 0.445 108 F N -2.667 117.337 119.950 0.089 0.000 3.022 108 F HA 0.272 4.805 4.527 0.012 0.000 0.351 108 F C 0.597 176.308 175.800 -0.147 0.000 1.170 108 F CA -0.430 57.496 58.000 -0.125 0.000 1.066 108 F CB -0.166 38.780 39.000 -0.090 0.000 1.297 108 F HN -0.146 nan 8.300 nan 0.000 0.519 109 D N 1.446 121.795 120.400 -0.085 0.000 2.117 109 D HA -0.275 4.372 4.640 0.012 0.000 0.197 109 D C 1.896 178.221 176.300 0.041 0.000 0.987 109 D CA 2.119 56.122 54.000 0.005 0.000 0.829 109 D CB -1.361 39.427 40.800 -0.020 0.000 0.961 109 D HN 0.608 nan 8.370 nan 0.000 0.460 110 Y N 0.133 120.424 120.300 -0.014 0.000 2.497 110 Y HA 0.175 4.731 4.550 0.011 0.000 0.292 110 Y C 1.889 177.840 175.900 0.084 0.000 1.137 110 Y CA 0.364 58.469 58.100 0.008 0.000 1.285 110 Y CB -0.507 37.936 38.460 -0.027 0.000 0.991 110 Y HN -0.066 nan 8.280 nan 0.000 0.556 111 L N 0.764 121.709 121.223 -0.462 0.000 2.558 111 L HA 0.117 4.464 4.340 0.012 0.000 0.225 111 L C 0.149 176.981 176.870 -0.064 0.000 1.128 111 L CA -0.181 54.485 54.840 -0.290 0.000 0.868 111 L CB -0.050 41.780 42.059 -0.382 0.000 1.006 111 L HN 0.159 nan 8.230 nan 0.000 0.454 112 I N 1.520 122.101 120.570 0.019 0.000 2.371 112 I HA 0.226 4.403 4.170 0.012 0.000 0.290 112 I C -1.844 174.327 176.117 0.089 0.000 1.028 112 I CA -2.735 58.599 61.300 0.057 0.000 1.345 112 I CB 0.159 38.219 38.000 0.100 0.000 1.407 112 I HN -0.221 nan 8.210 nan 0.000 0.501 113 P HA -0.023 nan 4.420 nan 0.000 0.265 113 P C 0.932 178.294 177.300 0.102 0.000 1.187 113 P CA 0.100 63.235 63.100 0.058 0.000 0.766 113 P CB 0.781 32.495 31.700 0.023 0.000 0.820 114 E N 2.411 122.664 120.200 0.088 0.000 2.077 114 E HA -0.285 4.072 4.350 0.012 0.000 0.193 114 E C 1.593 178.256 176.600 0.106 0.000 0.989 114 E CA 1.263 57.735 56.400 0.120 0.000 0.800 114 E CB -0.118 29.522 29.700 -0.100 0.000 0.746 114 E HN 0.571 nan 8.360 nan 0.000 0.452 115 E N 0.323 120.553 120.200 0.051 0.000 2.114 115 E HA -0.238 4.120 4.350 0.012 0.000 0.199 115 E C 2.096 178.734 176.600 0.064 0.000 1.008 115 E CA 1.826 58.254 56.400 0.046 0.000 0.810 115 E CB -0.169 29.545 29.700 0.022 0.000 0.739 115 E HN 0.448 nan 8.360 nan 0.000 0.456 116 I N 0.607 121.215 120.570 0.063 0.000 2.252 116 I HA -0.254 3.923 4.170 0.012 0.000 0.245 116 I C 2.192 178.364 176.117 0.092 0.000 1.102 116 I CA 0.420 61.755 61.300 0.057 0.000 1.385 116 I CB -0.199 37.824 38.000 0.038 0.000 1.064 116 I HN 0.228 nan 8.210 nan 0.000 0.414 117 I N 0.766 121.412 120.570 0.126 0.000 2.179 117 I HA -0.275 3.902 4.170 0.012 0.000 0.242 117 I C 2.168 178.381 176.117 0.160 0.000 1.088 117 I CA 1.681 63.062 61.300 0.135 0.000 1.357 117 I CB -1.372 36.706 38.000 0.131 0.000 1.051 117 I HN 0.245 nan 8.210 nan 0.000 0.409 118 D N 1.176 121.670 120.400 0.156 0.000 2.104 118 D HA -0.164 4.483 4.640 0.012 0.000 0.194 118 D C 2.185 178.598 176.300 0.189 0.000 0.994 118 D CA 1.172 55.266 54.000 0.156 0.000 0.830 118 D CB -0.160 40.706 40.800 0.111 0.000 0.959 118 D HN 0.316 nan 8.370 nan 0.000 0.452 119 K N 0.310 120.792 120.400 0.137 0.000 2.148 119 K HA -0.010 4.317 4.320 0.012 0.000 0.204 119 K C 2.404 179.104 176.600 0.168 0.000 1.050 119 K CA 0.238 56.599 56.287 0.124 0.000 0.942 119 K CB -0.227 32.311 32.500 0.063 0.000 0.724 119 K HN 0.241 nan 8.250 nan 0.000 0.446 120 L N 0.007 121.334 121.223 0.173 0.000 2.046 120 L HA -0.208 4.139 4.340 0.012 0.000 0.208 120 L C 2.565 179.601 176.870 0.276 0.000 1.077 120 L CA 1.193 56.179 54.840 0.242 0.000 0.747 120 L CB -0.528 41.645 42.059 0.190 0.000 0.896 120 L HN 0.092 nan 8.230 nan 0.000 0.432 121 Y N 1.567 121.933 120.300 0.110 0.000 2.053 121 Y HA -0.341 4.214 4.550 0.008 0.000 0.277 121 Y C 2.523 178.465 175.900 0.071 0.000 1.159 121 Y CA 2.077 60.221 58.100 0.074 0.000 1.125 121 Y CB -0.305 38.189 38.460 0.057 0.000 0.969 121 Y HN 0.248 nan 8.280 nan 0.000 0.492 122 N N -0.566 118.220 118.700 0.144 0.000 2.069 122 N HA -0.259 4.489 4.740 0.012 0.000 0.191 122 N C 1.791 177.319 175.510 0.030 0.000 1.031 122 N CA 1.808 54.878 53.050 0.034 0.000 0.852 122 N CB -1.375 37.180 38.487 0.113 0.000 1.018 122 N HN 0.621 nan 8.380 nan 0.000 0.423 123 Y N 1.366 121.658 120.300 -0.013 0.000 2.241 123 Y HA -0.071 4.486 4.550 0.013 0.000 0.286 123 Y C 1.693 177.568 175.900 -0.041 0.000 1.166 123 Y CA 1.323 59.413 58.100 -0.017 0.000 1.203 123 Y CB -0.377 38.086 38.460 0.004 0.000 0.977 123 Y HN 0.019 nan 8.280 nan 0.000 0.529 124 L N -0.249 120.850 121.223 -0.207 0.000 2.591 124 L HA 0.218 4.565 4.340 0.012 0.000 0.228 124 L C 1.608 178.317 176.870 -0.269 0.000 1.133 124 L CA 0.701 55.346 54.840 -0.325 0.000 0.880 124 L CB -0.372 41.593 42.059 -0.157 0.000 1.033 124 L HN 0.529 nan 8.230 nan 0.000 0.450 125 G N -0.120 108.529 108.800 -0.252 0.000 2.148 125 G HA2 -0.246 3.721 3.960 0.012 0.000 0.203 125 G HA3 -0.246 3.721 3.960 0.012 0.000 0.203 125 G C 0.367 175.092 174.900 -0.292 0.000 0.993 125 G CA -0.183 44.786 45.100 -0.218 0.000 0.661 125 G HN 0.263 nan 8.290 nan 0.000 0.518 126 K N -0.852 119.224 120.400 -0.541 0.000 3.419 126 K HA -0.143 4.184 4.320 0.012 0.000 0.272 126 K C -2.187 174.068 176.600 -0.575 0.000 0.973 126 K CA 0.941 56.644 56.287 -0.974 0.000 0.749 126 K CB -1.232 30.997 32.500 -0.453 0.000 1.403 126 K HN 0.579 nan 8.250 nan 0.000 0.456 127 P HA 0.071 nan 4.420 nan 0.000 0.276 127 P C 0.295 177.587 177.300 -0.014 0.000 1.235 127 P CA -0.019 63.002 63.100 -0.131 0.000 0.772 127 P CB 1.380 33.035 31.700 -0.075 0.000 0.871 128 S N 1.592 117.289 115.700 -0.004 0.000 2.489 128 S HA 0.032 4.509 4.470 0.012 0.000 0.228 128 S C 0.105 174.481 174.600 -0.372 0.000 0.995 128 S CA 0.948 59.054 58.200 -0.157 0.000 0.934 128 S CB -0.543 62.537 63.200 -0.200 0.000 0.771 128 S HN 0.527 nan 8.310 nan 0.000 0.522 129 Y N -0.541 119.791 120.300 0.054 0.000 2.562 129 Y HA 0.444 4.999 4.550 0.008 0.000 0.345 129 Y C 0.370 176.301 175.900 0.051 0.000 1.045 129 Y CA -1.818 56.315 58.100 0.054 0.000 1.028 129 Y CB 0.669 39.151 38.460 0.037 0.000 1.297 129 Y HN 0.160 nan 8.280 nan 0.000 0.463 130 C N 0.142 119.582 119.300 0.233 0.000 2.411 130 C HA 0.492 4.959 4.460 0.012 0.000 0.358 130 C C -1.509 173.560 174.990 0.132 0.000 1.349 130 C CA -1.784 57.332 59.018 0.164 0.000 2.326 130 C CB 1.110 28.956 27.740 0.177 0.000 2.166 130 C HN 0.712 nan 8.230 nan 0.000 0.609 131 P HA 0.001 nan 4.420 nan 0.000 0.226 131 P C 0.434 177.617 177.300 -0.195 0.000 1.153 131 P CA 1.478 64.521 63.100 -0.095 0.000 0.777 131 P CB -0.275 31.312 31.700 -0.188 0.000 0.794 132 H N -2.050 117.045 119.070 0.042 0.000 2.524 132 H HA 0.372 4.935 4.556 0.011 0.000 0.280 132 H C 1.593 176.948 175.328 0.046 0.000 1.018 132 H CA 0.638 56.710 56.048 0.040 0.000 1.165 132 H CB -0.466 29.328 29.762 0.053 0.000 1.411 132 H HN 0.063 nan 8.280 nan 0.000 0.569 133 G N 0.396 109.277 108.800 0.134 0.000 2.179 133 G HA2 -0.287 3.680 3.960 0.012 0.000 0.260 133 G HA3 -0.287 3.680 3.960 0.012 0.000 0.260 133 G C 0.116 175.171 174.900 0.258 0.000 0.977 133 G CA 0.106 45.261 45.100 0.092 0.000 0.641 133 G HN 0.305 nan 8.290 nan 0.000 0.533 134 L N 0.681 122.068 121.223 0.274 0.000 2.371 134 L HA 0.485 4.832 4.340 0.012 0.000 0.272 134 L C 0.930 177.950 176.870 0.251 0.000 1.124 134 L CA -0.715 54.273 54.840 0.248 0.000 0.816 134 L CB 0.767 42.928 42.059 0.171 0.000 1.129 134 L HN 0.160 nan 8.230 nan 0.000 0.448 135 E N 2.102 122.386 120.200 0.140 0.000 2.404 135 E HA 0.245 4.602 4.350 0.012 0.000 0.261 135 E C -0.738 175.843 176.600 -0.032 0.000 1.074 135 E CA -0.049 56.297 56.400 -0.091 0.000 0.917 135 E CB 1.016 30.635 29.700 -0.136 0.000 0.965 135 E HN 0.371 nan 8.360 nan 0.000 0.433 136 I N 4.729 125.255 120.570 -0.073 0.000 2.330 136 I HA 0.240 4.417 4.170 0.012 0.000 0.289 136 I C -2.082 174.023 176.117 -0.020 0.000 1.001 136 I CA -2.280 59.024 61.300 0.007 0.000 1.193 136 I CB 1.199 39.263 38.000 0.106 0.000 1.345 136 I HN 0.278 nan 8.210 nan 0.000 0.461 137 P HA 0.159 nan 4.420 nan 0.000 0.271 137 P C -0.019 177.199 177.300 -0.137 0.000 1.233 137 P CA -0.345 62.720 63.100 -0.058 0.000 0.789 137 P CB 0.624 32.304 31.700 -0.033 0.000 0.951 138 L N 0.000 121.156 121.223 -0.112 0.000 2.949 138 L HA 0.000 4.347 4.340 0.012 0.000 0.249 138 L CA 0.000 54.748 54.840 -0.154 0.000 0.813 138 L CB 0.000 42.033 42.059 -0.043 0.000 0.961 138 L HN 0.000 nan 8.230 nan 0.000 0.502