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 2e7s_1_D DATA FIRST_RESID 31 DATA SEQUENCE LEEQLNKSLK TIASQKAAIE NYNQLKEDYN TLKRELSDRD DEVKRLREDI DATA SEQUENCE AKENELRTKA EEEADKLNKE VEDLTASLFD EANNLVADAR XEKYAIEILN DATA SEQUENCE KRLTEQLREK DXLLDTLTLQ LKNL 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 31 L HA 0.000 nan 4.340 nan 0.000 0.249 31 L C 0.000 176.870 176.870 -0.000 0.000 1.165 31 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 31 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 32 E N 1.680 121.880 120.200 -0.000 0.000 1.969 32 E HA -0.300 4.051 4.350 0.001 0.000 0.204 32 E C 1.389 177.989 176.600 -0.000 0.000 0.982 32 E CA 1.995 58.394 56.400 -0.000 0.000 0.871 32 E CB 0.073 29.773 29.700 -0.000 0.000 0.815 32 E HN 0.295 nan 8.360 nan 0.000 0.527 33 E N -0.085 120.115 120.200 -0.000 0.000 2.448 33 E HA -0.233 4.117 4.350 0.001 0.000 0.203 33 E C 1.651 178.251 176.600 -0.001 0.000 1.046 33 E CA 1.108 57.508 56.400 -0.001 0.000 0.871 33 E CB -0.020 29.680 29.700 -0.001 0.000 0.790 33 E HN 0.172 nan 8.360 nan 0.000 0.545 34 Q N -0.885 118.915 119.800 -0.001 0.000 2.391 34 Q HA 0.240 4.580 4.340 0.001 0.000 0.211 34 Q C 1.234 177.233 176.000 -0.001 0.000 0.908 34 Q CA 0.533 56.336 55.803 -0.001 0.000 0.920 34 Q CB 0.332 29.069 28.738 -0.001 0.000 1.056 34 Q HN 0.391 nan 8.270 nan 0.000 0.523 35 L N 0.314 121.537 121.223 -0.001 0.000 2.640 35 L HA 0.231 4.571 4.340 0.001 0.000 0.230 35 L C 1.533 178.403 176.870 -0.000 0.000 1.123 35 L CA 0.042 54.881 54.840 -0.000 0.000 0.900 35 L CB 0.034 42.093 42.059 -0.000 0.000 1.146 35 L HN 0.239 nan 8.230 nan 0.000 0.484 36 N N 1.107 119.807 118.700 -0.000 0.000 2.530 36 N HA -0.109 4.631 4.740 0.001 0.000 0.216 36 N C 1.636 177.146 175.510 -0.000 0.000 1.031 36 N CA 0.676 53.726 53.050 -0.000 0.000 1.063 36 N CB 0.176 38.663 38.487 -0.000 0.000 1.346 36 N HN 0.016 nan 8.380 nan 0.000 0.515 37 K N 0.705 121.104 120.400 -0.001 0.000 2.362 37 K HA -0.092 4.229 4.320 0.001 0.000 0.202 37 K C 1.844 178.443 176.600 -0.001 0.000 1.045 37 K CA 1.192 57.478 56.287 -0.001 0.000 0.936 37 K CB -0.036 32.463 32.500 -0.001 0.000 0.747 37 K HN 0.167 nan 8.250 nan 0.000 0.467 38 S N 0.169 115.869 115.700 -0.001 0.000 2.310 38 S HA -0.052 4.419 4.470 0.001 0.000 0.205 38 S C 1.692 176.291 174.600 -0.001 0.000 1.020 38 S CA 0.347 58.546 58.200 -0.002 0.000 0.939 38 S CB -0.382 62.817 63.200 -0.002 0.000 0.919 38 S HN 0.310 nan 8.310 nan 0.000 0.501 39 L N 2.532 123.755 121.223 -0.001 0.000 2.189 39 L HA -0.059 4.282 4.340 0.001 0.000 0.214 39 L C 2.264 179.134 176.870 0.000 0.000 1.097 39 L CA 1.953 56.793 54.840 -0.000 0.000 0.764 39 L CB -0.688 41.371 42.059 0.000 0.000 0.900 39 L HN 0.407 nan 8.230 nan 0.000 0.436 40 K N -1.171 119.229 120.400 -0.000 0.000 2.007 40 K HA -0.149 4.171 4.320 0.001 0.000 0.206 40 K C 1.892 178.492 176.600 -0.000 0.000 1.047 40 K CA 1.812 58.099 56.287 0.000 0.000 0.937 40 K CB -0.243 32.257 32.500 0.000 0.000 0.718 40 K HN 0.518 nan 8.250 nan 0.000 0.438 41 T N -0.856 113.698 114.554 -0.001 0.000 3.035 41 T HA -0.011 4.340 4.350 0.001 0.000 0.268 41 T C 1.884 176.583 174.700 -0.003 0.000 1.109 41 T CA 0.756 62.854 62.100 -0.002 0.000 1.119 41 T CB -0.227 68.639 68.868 -0.003 0.000 0.900 41 T HN 0.178 nan 8.240 nan 0.000 0.503 42 I N 1.300 121.869 120.570 -0.002 0.000 2.296 42 I HA 0.076 4.246 4.170 0.001 0.000 0.242 42 I C 3.136 179.252 176.117 -0.001 0.000 1.087 42 I CA 0.932 62.231 61.300 -0.002 0.000 1.393 42 I CB -0.519 37.480 38.000 -0.002 0.000 1.093 42 I HN 0.289 nan 8.210 nan 0.000 0.421 43 A N -0.118 122.702 122.820 0.001 0.000 1.933 43 A HA -0.225 4.095 4.320 0.001 0.000 0.218 43 A C 2.434 180.020 177.584 0.003 0.000 1.175 43 A CA 1.955 53.993 52.037 0.003 0.000 0.628 43 A CB -0.807 18.195 19.000 0.003 0.000 0.814 43 A HN 0.385 nan 8.150 nan 0.000 0.444 44 S N -0.505 115.196 115.700 0.002 0.000 2.423 44 S HA -0.257 4.213 4.470 0.001 0.000 0.238 44 S C 1.958 176.559 174.600 0.001 0.000 1.028 44 S CA 1.970 60.171 58.200 0.002 0.000 1.000 44 S CB -0.348 62.852 63.200 -0.000 0.000 0.797 44 S HN 0.739 nan 8.310 nan 0.000 0.487 45 Q N -0.393 119.406 119.800 -0.001 0.000 2.373 45 Q HA 0.073 4.413 4.340 0.001 0.000 0.210 45 Q C 1.986 177.986 176.000 0.000 0.000 0.913 45 Q CA 0.672 56.473 55.803 -0.004 0.000 0.911 45 Q CB -0.148 28.584 28.738 -0.010 0.000 1.040 45 Q HN 0.411 nan 8.270 nan 0.000 0.521 46 K N 2.490 122.892 120.400 0.003 0.000 1.969 46 K HA -0.116 4.204 4.320 0.001 0.000 0.216 46 K C 1.933 178.542 176.600 0.015 0.000 1.048 46 K CA 2.073 58.365 56.287 0.008 0.000 0.948 46 K CB -0.836 31.669 32.500 0.007 0.000 0.726 46 K HN 0.062 nan 8.250 nan 0.000 0.442 47 A N 0.665 123.495 122.820 0.015 0.000 2.024 47 A HA -0.016 4.305 4.320 0.001 0.000 0.220 47 A C 2.386 179.987 177.584 0.028 0.000 1.164 47 A CA 2.135 54.184 52.037 0.020 0.000 0.643 47 A CB -1.130 17.879 19.000 0.016 0.000 0.806 47 A HN 0.575 nan 8.150 nan 0.000 0.451 48 A N -0.219 122.614 122.820 0.022 0.000 1.940 48 A HA -0.096 4.224 4.320 0.001 0.000 0.219 48 A C 1.968 179.578 177.584 0.043 0.000 1.176 48 A CA 1.789 53.841 52.037 0.025 0.000 0.631 48 A CB -0.350 18.654 19.000 0.006 0.000 0.814 48 A HN 0.426 nan 8.150 nan 0.000 0.446 49 I N -0.923 119.670 120.570 0.038 0.000 2.731 49 I HA -0.059 4.111 4.170 0.001 0.000 0.260 49 I C 2.257 178.438 176.117 0.107 0.000 1.138 49 I CA 1.193 62.532 61.300 0.064 0.000 1.461 49 I CB -1.309 36.706 38.000 0.023 0.000 1.128 49 I HN 0.544 nan 8.210 nan 0.000 0.438 50 E N 1.493 121.733 120.200 0.067 0.000 2.171 50 E HA -0.248 4.102 4.350 0.001 0.000 0.197 50 E C 1.761 178.400 176.600 0.065 0.000 0.997 50 E CA 1.615 58.050 56.400 0.059 0.000 0.810 50 E CB -0.002 29.720 29.700 0.036 0.000 0.738 50 E HN 0.551 nan 8.360 nan 0.000 0.467 51 N N -1.101 117.643 118.700 0.073 0.000 2.171 51 N HA -0.165 4.576 4.740 0.001 0.000 0.184 51 N C 1.618 177.178 175.510 0.083 0.000 1.021 51 N CA 0.826 53.915 53.050 0.064 0.000 0.854 51 N CB -0.181 38.342 38.487 0.061 0.000 0.994 51 N HN 0.166 nan 8.380 nan 0.000 0.426 52 Y N 2.560 122.857 120.300 -0.005 0.000 2.034 52 Y HA -0.234 4.317 4.550 0.001 0.000 0.269 52 Y C 1.911 177.810 175.900 -0.002 0.000 1.125 52 Y CA 1.805 59.899 58.100 -0.009 0.000 1.097 52 Y CB -0.707 37.746 38.460 -0.012 0.000 0.978 52 Y HN 0.072 nan 8.280 nan 0.000 0.480 53 N N -0.270 118.511 118.700 0.134 0.000 2.060 53 N HA -0.317 4.423 4.740 0.001 0.000 0.195 53 N C 1.839 177.336 175.510 -0.022 0.000 1.028 53 N CA 1.481 54.554 53.050 0.039 0.000 0.861 53 N CB -0.405 38.143 38.487 0.102 0.000 1.029 53 N HN 0.552 nan 8.380 nan 0.000 0.428 54 Q N 0.177 119.977 119.800 0.001 0.000 2.173 54 Q HA -0.196 4.144 4.340 0.001 0.000 0.208 54 Q C 2.025 178.007 176.000 -0.029 0.000 0.989 54 Q CA 1.253 57.052 55.803 -0.006 0.000 0.872 54 Q CB -0.055 28.685 28.738 0.005 0.000 0.909 54 Q HN 0.354 nan 8.270 nan 0.000 0.420 55 L N 0.289 121.469 121.223 -0.071 0.000 2.202 55 L HA -0.044 4.297 4.340 0.001 0.000 0.205 55 L C 2.106 178.917 176.870 -0.099 0.000 1.083 55 L CA 1.461 56.249 54.840 -0.087 0.000 0.790 55 L CB -0.220 41.763 42.059 -0.126 0.000 0.942 55 L HN -0.051 nan 8.230 nan 0.000 0.452 56 K N -0.065 120.221 120.400 -0.190 0.000 2.097 56 K HA -0.212 4.108 4.320 0.001 0.000 0.206 56 K C 1.762 178.364 176.600 0.004 0.000 1.049 56 K CA 1.852 58.055 56.287 -0.140 0.000 0.933 56 K CB -0.045 32.318 32.500 -0.228 0.000 0.717 56 K HN 0.482 nan 8.250 nan 0.000 0.442 57 E N 0.357 120.552 120.200 -0.009 0.000 2.204 57 E HA -0.175 4.175 4.350 0.001 0.000 0.195 57 E C 1.416 178.024 176.600 0.013 0.000 0.990 57 E CA 1.131 57.536 56.400 0.009 0.000 0.821 57 E CB 0.038 29.741 29.700 0.005 0.000 0.750 57 E HN 0.392 nan 8.360 nan 0.000 0.477 58 D N -0.158 120.252 120.400 0.017 0.000 2.213 58 D HA -0.108 4.532 4.640 0.001 0.000 0.205 58 D C 1.661 177.994 176.300 0.056 0.000 0.961 58 D CA 0.564 54.577 54.000 0.022 0.000 0.853 58 D CB -0.171 40.638 40.800 0.015 0.000 0.967 58 D HN 0.181 nan 8.370 nan 0.000 0.496 59 Y N 2.486 122.747 120.300 -0.066 0.000 2.163 59 Y HA -0.157 4.393 4.550 0.001 0.000 0.288 59 Y C 1.745 177.620 175.900 -0.042 0.000 1.136 59 Y CA 1.517 59.581 58.100 -0.060 0.000 1.147 59 Y CB -0.465 37.945 38.460 -0.083 0.000 0.987 59 Y HN -0.055 nan 8.280 nan 0.000 0.509 60 N N -0.952 117.727 118.700 -0.036 0.000 2.039 60 N HA -0.198 4.542 4.740 0.001 0.000 0.193 60 N C 1.663 177.096 175.510 -0.128 0.000 1.044 60 N CA 1.978 54.951 53.050 -0.128 0.000 0.847 60 N CB -0.487 37.986 38.487 -0.022 0.000 1.030 60 N HN 0.259 nan 8.380 nan 0.000 0.422 61 T N 2.256 116.773 114.554 -0.063 0.000 2.564 61 T HA -0.208 4.143 4.350 0.001 0.000 0.264 61 T C 2.007 176.664 174.700 -0.072 0.000 1.100 61 T CA 1.281 63.350 62.100 -0.052 0.000 1.171 61 T CB -0.620 68.232 68.868 -0.027 0.000 0.863 61 T HN 0.162 nan 8.240 nan 0.000 0.430 62 L N 0.439 121.615 121.223 -0.078 0.000 2.056 62 L HA -0.064 4.276 4.340 0.001 0.000 0.207 62 L C 2.698 179.488 176.870 -0.133 0.000 1.078 62 L CA 1.376 56.167 54.840 -0.082 0.000 0.749 62 L CB -0.520 41.507 42.059 -0.053 0.000 0.901 62 L HN 0.242 nan 8.230 nan 0.000 0.433 63 K N 0.349 120.605 120.400 -0.240 0.000 2.280 63 K HA -0.149 4.171 4.320 0.001 0.000 0.202 63 K C 2.201 178.697 176.600 -0.174 0.000 1.047 63 K CA 0.988 57.101 56.287 -0.289 0.000 0.942 63 K CB 0.115 32.291 32.500 -0.540 0.000 0.739 63 K HN 0.240 nan 8.250 nan 0.000 0.457 64 R N 0.144 120.564 120.500 -0.133 0.000 2.119 64 R HA -0.044 4.297 4.340 0.001 0.000 0.222 64 R C 1.438 177.699 176.300 -0.065 0.000 1.088 64 R CA 1.174 57.222 56.100 -0.085 0.000 0.984 64 R CB 0.071 30.332 30.300 -0.066 0.000 0.884 64 R HN 0.320 nan 8.270 nan 0.000 0.447 65 E N 0.555 120.717 120.200 -0.064 0.000 2.502 65 E HA -0.079 4.271 4.350 0.001 0.000 0.194 65 E C 1.418 177.991 176.600 -0.046 0.000 1.062 65 E CA 0.069 56.441 56.400 -0.047 0.000 0.867 65 E CB 0.205 29.882 29.700 -0.040 0.000 0.888 65 E HN 0.121 nan 8.360 nan 0.000 0.510 66 L N 0.517 121.704 121.223 -0.060 0.000 2.004 66 L HA -0.054 4.286 4.340 0.001 0.000 0.205 66 L C 2.146 178.991 176.870 -0.041 0.000 1.089 66 L CA 1.776 56.585 54.840 -0.051 0.000 0.756 66 L CB -0.590 41.429 42.059 -0.066 0.000 0.900 66 L HN -0.150 nan 8.230 nan 0.000 0.440 67 S N -0.041 115.632 115.700 -0.045 0.000 2.383 67 S HA -0.237 4.233 4.470 0.001 0.000 0.229 67 S C 1.679 176.262 174.600 -0.029 0.000 1.030 67 S CA 1.313 59.492 58.200 -0.034 0.000 1.002 67 S CB -0.693 62.485 63.200 -0.036 0.000 0.829 67 S HN 0.648 nan 8.310 nan 0.000 0.467 68 D N 1.380 121.760 120.400 -0.032 0.000 2.108 68 D HA -0.158 4.483 4.640 0.001 0.000 0.190 68 D C 1.746 178.033 176.300 -0.021 0.000 0.995 68 D CA 1.204 55.189 54.000 -0.026 0.000 0.834 68 D CB -0.065 40.718 40.800 -0.029 0.000 0.967 68 D HN 0.324 nan 8.370 nan 0.000 0.446 69 R N 0.153 120.640 120.500 -0.022 0.000 2.313 69 R HA 0.009 4.349 4.340 0.001 0.000 0.199 69 R C 1.388 177.679 176.300 -0.016 0.000 0.958 69 R CA 0.140 56.230 56.100 -0.018 0.000 1.047 69 R CB 0.165 30.455 30.300 -0.018 0.000 0.955 69 R HN 0.190 nan 8.270 nan 0.000 0.481 70 D N 0.549 120.938 120.400 -0.018 0.000 2.340 70 D HA -0.059 4.581 4.640 0.001 0.000 0.220 70 D C 0.297 176.589 176.300 -0.013 0.000 1.039 70 D CA 0.702 54.693 54.000 -0.016 0.000 0.866 70 D CB 0.434 41.223 40.800 -0.019 0.000 0.913 70 D HN 0.161 nan 8.370 nan 0.000 0.523 71 D N -0.247 120.145 120.400 -0.013 0.000 2.470 71 D HA -0.035 4.605 4.640 0.001 0.000 0.238 71 D C 1.550 177.844 176.300 -0.010 0.000 1.054 71 D CA 0.076 54.069 54.000 -0.011 0.000 0.896 71 D CB 0.271 41.064 40.800 -0.012 0.000 1.118 71 D HN 0.103 nan 8.370 nan 0.000 0.497 72 E N 0.956 121.150 120.200 -0.010 0.000 2.409 72 E HA -0.040 4.310 4.350 0.001 0.000 0.198 72 E C 2.087 178.682 176.600 -0.008 0.000 1.024 72 E CA 0.165 56.559 56.400 -0.009 0.000 0.861 72 E CB 0.224 29.918 29.700 -0.010 0.000 0.788 72 E HN 0.170 nan 8.360 nan 0.000 0.521 73 V N 0.909 120.818 119.914 -0.008 0.000 2.341 73 V HA -0.143 3.978 4.120 0.001 0.000 0.240 73 V C 2.138 178.228 176.094 -0.006 0.000 1.035 73 V CA 1.344 63.639 62.300 -0.007 0.000 1.033 73 V CB -0.202 31.616 31.823 -0.007 0.000 0.678 73 V HN 0.158 nan 8.190 nan 0.000 0.464 74 K N 0.074 120.470 120.400 -0.007 0.000 2.025 74 K HA -0.132 4.189 4.320 0.001 0.000 0.207 74 K C 2.391 178.988 176.600 -0.005 0.000 1.049 74 K CA 1.120 57.403 56.287 -0.006 0.000 0.933 74 K CB -0.291 32.206 32.500 -0.006 0.000 0.714 74 K HN 0.166 nan 8.250 nan 0.000 0.438 75 R N 1.619 122.115 120.500 -0.006 0.000 2.103 75 R HA -0.151 4.189 4.340 0.001 0.000 0.242 75 R C 1.948 178.246 176.300 -0.005 0.000 1.142 75 R CA 1.496 57.593 56.100 -0.006 0.000 0.960 75 R CB -0.301 29.995 30.300 -0.006 0.000 0.858 75 R HN 0.227 nan 8.270 nan 0.000 0.439 76 L N -0.359 120.861 121.223 -0.005 0.000 2.341 76 L HA 0.075 4.415 4.340 0.001 0.000 0.214 76 L C 2.221 179.088 176.870 -0.004 0.000 1.115 76 L CA 0.415 55.252 54.840 -0.005 0.000 0.820 76 L CB -0.215 41.841 42.059 -0.005 0.000 0.944 76 L HN 0.068 nan 8.230 nan 0.000 0.452 77 R N 0.054 120.551 120.500 -0.004 0.000 2.328 77 R HA -0.034 4.306 4.340 0.001 0.000 0.200 77 R C 1.041 177.339 176.300 -0.003 0.000 0.983 77 R CA 0.353 56.451 56.100 -0.004 0.000 1.062 77 R CB 0.243 30.541 30.300 -0.004 0.000 0.956 77 R HN 0.299 nan 8.270 nan 0.000 0.479 78 E N -0.453 119.745 120.200 -0.003 0.000 2.421 78 E HA 0.004 4.354 4.350 0.001 0.000 0.209 78 E C 0.810 177.408 176.600 -0.003 0.000 0.871 78 E CA 0.317 56.715 56.400 -0.003 0.000 1.064 78 E CB 0.285 29.983 29.700 -0.003 0.000 1.075 78 E HN 0.180 nan 8.360 nan 0.000 0.513 79 D N 0.921 121.319 120.400 -0.003 0.000 2.350 79 D HA -0.022 4.618 4.640 0.001 0.000 0.216 79 D C 1.817 178.115 176.300 -0.003 0.000 0.968 79 D CA 0.461 54.459 54.000 -0.003 0.000 0.894 79 D CB 0.354 41.152 40.800 -0.003 0.000 0.909 79 D HN 0.243 nan 8.370 nan 0.000 0.520 80 I N 1.010 121.578 120.570 -0.003 0.000 2.339 80 I HA -0.129 4.042 4.170 0.001 0.000 0.245 80 I C 2.455 178.570 176.117 -0.002 0.000 1.096 80 I CA 0.504 61.803 61.300 -0.003 0.000 1.408 80 I CB -0.174 37.825 38.000 -0.003 0.000 1.092 80 I HN -0.110 nan 8.210 nan 0.000 0.423 81 A N 0.710 123.529 122.820 -0.002 0.000 2.125 81 A HA -0.160 4.160 4.320 0.001 0.000 0.219 81 A C 2.187 179.770 177.584 -0.002 0.000 1.156 81 A CA 1.330 53.365 52.037 -0.002 0.000 0.671 81 A CB -0.268 18.731 19.000 -0.002 0.000 0.794 81 A HN 0.214 nan 8.150 nan 0.000 0.459 82 K N 0.031 120.429 120.400 -0.002 0.000 2.021 82 K HA -0.039 4.281 4.320 0.001 0.000 0.205 82 K C 1.563 178.162 176.600 -0.002 0.000 1.047 82 K CA 1.397 57.683 56.287 -0.002 0.000 0.943 82 K CB -0.443 32.055 32.500 -0.002 0.000 0.725 82 K HN 0.651 nan 8.250 nan 0.000 0.439 83 E N 0.602 120.800 120.200 -0.002 0.000 2.427 83 E HA -0.019 4.331 4.350 0.001 0.000 0.196 83 E C 0.908 177.507 176.600 -0.002 0.000 1.028 83 E CA 0.291 56.690 56.400 -0.002 0.000 0.864 83 E CB -0.025 29.674 29.700 -0.002 0.000 0.813 83 E HN 0.339 nan 8.360 nan 0.000 0.514 84 N N 0.331 119.030 118.700 -0.002 0.000 2.270 84 N HA -0.029 4.711 4.740 0.001 0.000 0.198 84 N C 1.221 176.730 175.510 -0.002 0.000 1.117 84 N CA 0.034 53.083 53.050 -0.002 0.000 0.845 84 N CB 0.456 38.942 38.487 -0.002 0.000 0.980 84 N HN 0.118 nan 8.380 nan 0.000 0.486 85 E N 0.456 120.655 120.200 -0.002 0.000 2.485 85 E HA 0.111 4.462 4.350 0.001 0.000 0.213 85 E C 1.301 177.900 176.600 -0.002 0.000 0.923 85 E CA 0.041 56.441 56.400 -0.002 0.000 1.054 85 E CB 0.531 30.230 29.700 -0.002 0.000 1.077 85 E HN 0.230 nan 8.360 nan 0.000 0.509 86 L N -0.097 121.125 121.223 -0.002 0.000 2.388 86 L HA 0.280 4.620 4.340 0.001 0.000 0.209 86 L C 1.947 178.816 176.870 -0.002 0.000 1.061 86 L CA 0.089 54.928 54.840 -0.002 0.000 0.834 86 L CB 0.146 42.204 42.059 -0.002 0.000 1.029 86 L HN -0.125 nan 8.230 nan 0.000 0.473 87 R N -0.399 120.100 120.500 -0.002 0.000 2.555 87 R HA 0.131 4.471 4.340 0.001 0.000 0.272 87 R C 0.505 176.804 176.300 -0.002 0.000 1.089 87 R CA 0.142 56.241 56.100 -0.002 0.000 1.126 87 R CB 0.161 30.459 30.300 -0.002 0.000 1.250 87 R HN 0.148 nan 8.270 nan 0.000 0.551 88 T N -1.202 113.351 114.554 -0.002 0.000 3.009 88 T HA 0.070 4.420 4.350 0.001 0.000 0.267 88 T C 1.298 175.997 174.700 -0.002 0.000 0.942 88 T CA -0.066 62.033 62.100 -0.002 0.000 0.883 88 T CB 0.749 69.616 68.868 -0.002 0.000 1.192 88 T HN 0.143 nan 8.240 nan 0.000 0.524 89 K N 1.468 121.867 120.400 -0.001 0.000 2.244 89 K HA 0.344 4.664 4.320 0.001 0.000 0.200 89 K C 2.136 178.735 176.600 -0.001 0.000 1.052 89 K CA 0.653 56.939 56.287 -0.001 0.000 0.980 89 K CB -0.001 32.498 32.500 -0.001 0.000 0.838 89 K HN 0.151 nan 8.250 nan 0.000 0.481 90 A N 1.111 123.930 122.820 -0.002 0.000 2.239 90 A HA -0.025 4.295 4.320 0.001 0.000 0.209 90 A C 0.870 178.453 177.584 -0.002 0.000 1.171 90 A CA 0.798 52.834 52.037 -0.002 0.000 0.768 90 A CB -0.155 18.844 19.000 -0.002 0.000 0.790 90 A HN 0.410 nan 8.150 nan 0.000 0.478 91 E N -1.048 119.151 120.200 -0.002 0.000 2.558 91 E HA 0.113 4.463 4.350 0.001 0.000 0.205 91 E C 0.429 177.028 176.600 -0.002 0.000 1.006 91 E CA -0.005 56.393 56.400 -0.002 0.000 0.961 91 E CB 0.388 30.087 29.700 -0.002 0.000 1.044 91 E HN 0.712 nan 8.360 nan 0.000 0.465 92 E N 0.203 120.402 120.200 -0.002 0.000 2.717 92 E HA -0.066 4.284 4.350 0.001 0.000 0.204 92 E C 1.458 178.057 176.600 -0.001 0.000 0.911 92 E CA 0.188 56.587 56.400 -0.001 0.000 1.370 92 E CB 0.326 30.025 29.700 -0.001 0.000 1.315 92 E HN 0.172 nan 8.360 nan 0.000 0.643 93 E N 1.534 121.733 120.200 -0.001 0.000 2.265 93 E HA -0.089 4.262 4.350 0.001 0.000 0.196 93 E C 1.810 178.409 176.600 -0.001 0.000 0.996 93 E CA 1.126 57.526 56.400 -0.001 0.000 0.832 93 E CB -0.035 29.664 29.700 -0.001 0.000 0.756 93 E HN 0.139 nan 8.360 nan 0.000 0.491 94 A N 1.599 124.418 122.820 -0.002 0.000 1.943 94 A HA -0.113 4.207 4.320 0.001 0.000 0.213 94 A C 2.005 179.587 177.584 -0.002 0.000 1.181 94 A CA 1.015 53.051 52.037 -0.002 0.000 0.653 94 A CB -0.214 18.784 19.000 -0.003 0.000 0.833 94 A HN 0.200 nan 8.150 nan 0.000 0.451 95 D N 0.439 120.838 120.400 -0.002 0.000 2.350 95 D HA -0.140 4.501 4.640 0.001 0.000 0.216 95 D C 1.789 178.088 176.300 -0.002 0.000 0.968 95 D CA 1.419 55.418 54.000 -0.002 0.000 0.894 95 D CB 0.123 40.922 40.800 -0.002 0.000 0.909 95 D HN 0.767 nan 8.370 nan 0.000 0.520 96 K N -0.468 119.931 120.400 -0.001 0.000 2.214 96 K HA -0.027 4.294 4.320 0.001 0.000 0.201 96 K C 2.240 178.840 176.600 -0.000 0.000 1.049 96 K CA -0.146 56.141 56.287 -0.000 0.000 0.978 96 K CB -0.601 31.899 32.500 0.000 0.000 0.842 96 K HN -0.056 nan 8.250 nan 0.000 0.474 97 L N 2.659 123.881 121.223 -0.001 0.000 1.990 97 L HA -0.178 4.162 4.340 0.001 0.000 0.213 97 L C 1.513 178.382 176.870 -0.001 0.000 1.072 97 L CA 2.022 56.862 54.840 -0.001 0.000 0.755 97 L CB -0.870 41.188 42.059 -0.001 0.000 0.889 97 L HN 0.241 nan 8.230 nan 0.000 0.432 98 N N -0.217 118.481 118.700 -0.003 0.000 2.062 98 N HA -0.139 4.601 4.740 0.001 0.000 0.191 98 N C 1.601 177.109 175.510 -0.003 0.000 1.042 98 N CA 1.485 54.532 53.050 -0.004 0.000 0.845 98 N CB -0.244 38.239 38.487 -0.006 0.000 1.024 98 N HN 0.283 nan 8.380 nan 0.000 0.424 99 K N 0.463 120.861 120.400 -0.003 0.000 2.589 99 K HA -0.117 4.203 4.320 0.001 0.000 0.195 99 K C 1.083 177.683 176.600 0.001 0.000 1.040 99 K CA 0.688 56.975 56.287 -0.001 0.000 0.950 99 K CB 0.053 32.552 32.500 -0.001 0.000 0.781 99 K HN 0.378 nan 8.250 nan 0.000 0.486 100 E N -0.193 120.008 120.200 0.001 0.000 2.473 100 E HA 0.001 4.352 4.350 0.001 0.000 0.204 100 E C 1.184 177.787 176.600 0.004 0.000 0.994 100 E CA 0.027 56.428 56.400 0.003 0.000 0.945 100 E CB 0.691 30.393 29.700 0.003 0.000 0.990 100 E HN -0.009 nan 8.360 nan 0.000 0.493 101 V N 0.739 120.654 119.914 0.001 0.000 3.125 101 V HA -0.049 4.071 4.120 0.001 0.000 0.249 101 V C 2.048 178.143 176.094 0.000 0.000 1.113 101 V CA 1.122 63.422 62.300 0.001 0.000 1.106 101 V CB 0.358 32.180 31.823 -0.002 0.000 0.768 101 V HN 0.229 nan 8.190 nan 0.000 0.468 102 E N 0.605 120.804 120.200 -0.003 0.000 2.047 102 E HA -0.261 4.089 4.350 0.001 0.000 0.191 102 E C 2.015 178.618 176.600 0.005 0.000 0.987 102 E CA 1.429 57.825 56.400 -0.005 0.000 0.799 102 E CB -0.175 29.520 29.700 -0.009 0.000 0.752 102 E HN 0.749 nan 8.360 nan 0.000 0.449 103 D N 1.028 121.433 120.400 0.008 0.000 2.126 103 D HA -0.256 4.385 4.640 0.001 0.000 0.190 103 D C 2.163 178.476 176.300 0.021 0.000 1.001 103 D CA 1.477 55.486 54.000 0.015 0.000 0.841 103 D CB -0.463 40.344 40.800 0.012 0.000 0.949 103 D HN 0.255 nan 8.370 nan 0.000 0.446 104 L N 1.381 122.615 121.223 0.018 0.000 1.915 104 L HA -0.221 4.119 4.340 0.001 0.000 0.225 104 L C 2.913 179.804 176.870 0.035 0.000 1.084 104 L CA 4.044 58.898 54.840 0.023 0.000 0.788 104 L CB -1.617 40.452 42.059 0.017 0.000 0.892 104 L HN 0.356 nan 8.230 nan 0.000 0.434 105 T N -2.125 112.448 114.554 0.031 0.000 2.778 105 T HA -0.191 4.159 4.350 0.001 0.000 0.269 105 T C 1.830 176.575 174.700 0.074 0.000 1.050 105 T CA 1.391 63.518 62.100 0.045 0.000 1.137 105 T CB -1.178 67.700 68.868 0.017 0.000 0.860 105 T HN 0.526 nan 8.240 nan 0.000 0.468 106 A N 1.258 124.108 122.820 0.050 0.000 1.902 106 A HA -0.026 4.294 4.320 0.001 0.000 0.217 106 A C 2.681 180.348 177.584 0.138 0.000 1.181 106 A CA 2.096 54.177 52.037 0.074 0.000 0.623 106 A CB -1.210 17.814 19.000 0.039 0.000 0.818 106 A HN 0.557 nan 8.150 nan 0.000 0.443 107 S N -1.314 114.441 115.700 0.092 0.000 2.470 107 S HA -0.005 4.465 4.470 0.001 0.000 0.225 107 S C 1.754 176.402 174.600 0.080 0.000 1.006 107 S CA 0.896 59.144 58.200 0.079 0.000 0.934 107 S CB -0.377 62.851 63.200 0.047 0.000 0.778 107 S HN 0.437 nan 8.310 nan 0.000 0.517 108 L N 0.732 122.012 121.223 0.095 0.000 2.109 108 L HA 0.207 4.548 4.340 0.001 0.000 0.207 108 L C 1.709 178.651 176.870 0.120 0.000 1.086 108 L CA 1.684 56.575 54.840 0.085 0.000 0.760 108 L CB -0.973 41.134 42.059 0.080 0.000 0.910 108 L HN 0.445 nan 8.230 nan 0.000 0.437 109 F N 0.515 120.466 119.950 0.002 0.000 2.128 109 F HA -0.119 4.408 4.527 -0.001 0.000 0.295 109 F C 2.014 177.816 175.800 0.003 0.000 1.100 109 F CA 1.554 59.556 58.000 0.003 0.000 1.260 109 F CB -0.419 38.583 39.000 0.003 0.000 1.009 109 F HN 0.143 nan 8.300 nan 0.000 0.476 110 D N 0.411 120.850 120.400 0.064 0.000 2.407 110 D HA -0.150 4.491 4.640 0.001 0.000 0.234 110 D C 1.692 177.935 176.300 -0.095 0.000 1.029 110 D CA 0.698 54.665 54.000 -0.055 0.000 0.937 110 D CB -0.196 40.636 40.800 0.054 0.000 0.882 110 D HN 0.546 nan 8.370 nan 0.000 0.531 111 E N -0.364 119.779 120.200 -0.095 0.000 2.514 111 E HA 0.118 4.468 4.350 0.001 0.000 0.215 111 E C 1.363 177.901 176.600 -0.104 0.000 0.946 111 E CA -0.063 56.294 56.400 -0.072 0.000 1.038 111 E CB 0.634 30.319 29.700 -0.026 0.000 1.069 111 E HN 0.083 nan 8.360 nan 0.000 0.503 112 A N 0.791 123.508 122.820 -0.172 0.000 2.132 112 A HA 0.064 4.384 4.320 0.001 0.000 0.213 112 A C 1.565 179.011 177.584 -0.229 0.000 1.154 112 A CA 0.293 52.229 52.037 -0.169 0.000 0.753 112 A CB -0.009 18.902 19.000 -0.150 0.000 0.826 112 A HN 0.076 nan 8.150 nan 0.000 0.469 113 N N -0.015 118.492 118.700 -0.322 0.000 2.356 113 N HA 0.005 4.745 4.740 0.001 0.000 0.178 113 N C 0.927 176.347 175.510 -0.150 0.000 1.075 113 N CA 0.599 53.486 53.050 -0.273 0.000 0.889 113 N CB -0.188 38.071 38.487 -0.380 0.000 0.999 113 N HN 0.633 nan 8.380 nan 0.000 0.464 114 N N 0.200 118.825 118.700 -0.126 0.000 2.405 114 N HA 0.025 4.765 4.740 0.001 0.000 0.175 114 N C 1.294 176.773 175.510 -0.052 0.000 1.051 114 N CA 0.035 53.041 53.050 -0.073 0.000 0.899 114 N CB 0.397 38.849 38.487 -0.059 0.000 1.000 114 N HN -0.027 nan 8.380 nan 0.000 0.451 115 L N 0.735 121.922 121.223 -0.059 0.000 2.375 115 L HA 0.120 4.460 4.340 0.001 0.000 0.215 115 L C 1.667 178.516 176.870 -0.035 0.000 1.108 115 L CA 0.811 55.628 54.840 -0.040 0.000 0.830 115 L CB 0.129 42.165 42.059 -0.038 0.000 0.959 115 L HN -0.103 nan 8.230 nan 0.000 0.457 116 V N -0.282 119.604 119.914 -0.048 0.000 2.407 116 V HA -0.133 3.988 4.120 0.001 0.000 0.245 116 V C 2.696 178.781 176.094 -0.016 0.000 1.041 116 V CA 1.340 63.619 62.300 -0.035 0.000 1.040 116 V CB -1.020 30.775 31.823 -0.047 0.000 0.671 116 V HN 0.508 nan 8.190 nan 0.000 0.455 117 A N 0.129 122.938 122.820 -0.019 0.000 2.024 117 A HA -0.289 4.031 4.320 0.001 0.000 0.220 117 A C 2.134 179.727 177.584 0.015 0.000 1.164 117 A CA 1.922 53.960 52.037 0.001 0.000 0.643 117 A CB -0.564 18.429 19.000 -0.011 0.000 0.806 117 A HN 0.653 nan 8.150 nan 0.000 0.451 118 D N 0.305 120.706 120.400 0.002 0.000 2.084 118 D HA -0.075 4.565 4.640 0.001 0.000 0.196 118 D C 2.106 178.416 176.300 0.017 0.000 0.985 118 D CA 1.579 55.584 54.000 0.008 0.000 0.826 118 D CB -0.297 40.501 40.800 -0.004 0.000 0.978 118 D HN 0.292 nan 8.370 nan 0.000 0.456 119 A N 1.216 124.039 122.820 0.006 0.000 1.851 119 A HA -0.133 4.188 4.320 0.001 0.000 0.216 119 A C 1.732 179.321 177.584 0.009 0.000 1.195 119 A CA 1.129 53.166 52.037 0.001 0.000 0.622 119 A CB -0.622 18.371 19.000 -0.012 0.000 0.831 119 A HN 0.292 nan 8.150 nan 0.000 0.444 123 K N 0.469 120.871 120.400 0.004 0.000 2.097 123 K HA -0.058 4.263 4.320 0.001 0.000 0.205 123 K C 1.424 177.963 176.600 -0.103 0.000 1.050 123 K CA 1.265 57.498 56.287 -0.090 0.000 0.938 123 K CB -0.050 32.331 32.500 -0.198 0.000 0.718 123 K HN 0.105 nan 8.250 nan 0.000 0.442 124 Y N 0.432 120.728 120.300 -0.006 0.000 2.403 124 Y HA -0.196 4.355 4.550 0.001 0.000 0.291 124 Y C 2.203 178.100 175.900 -0.005 0.000 1.143 124 Y CA 0.812 58.908 58.100 -0.005 0.000 1.257 124 Y CB -0.258 38.199 38.460 -0.005 0.000 0.984 124 Y HN 0.124 nan 8.280 nan 0.000 0.550 125 A N 0.319 123.216 122.820 0.128 0.000 1.840 125 A HA -0.148 4.172 4.320 0.001 0.000 0.214 125 A C 2.197 179.805 177.584 0.040 0.000 1.198 125 A CA 1.384 53.465 52.037 0.072 0.000 0.608 125 A CB -0.861 18.170 19.000 0.051 0.000 0.839 125 A HN 0.417 nan 8.150 nan 0.000 0.443 126 I N 0.101 120.681 120.570 0.018 0.000 2.567 126 I HA -0.179 3.992 4.170 0.001 0.000 0.257 126 I C 1.894 178.009 176.117 -0.003 0.000 1.184 126 I CA 1.664 62.965 61.300 0.001 0.000 1.451 126 I CB -0.730 37.263 38.000 -0.013 0.000 1.089 126 I HN 0.484 nan 8.210 nan 0.000 0.441 127 E N 0.760 120.956 120.200 -0.006 0.000 2.005 127 E HA -0.146 4.205 4.350 0.001 0.000 0.191 127 E C 2.248 178.861 176.600 0.022 0.000 0.987 127 E CA 1.363 57.757 56.400 -0.010 0.000 0.814 127 E CB -0.051 29.622 29.700 -0.045 0.000 0.772 127 E HN 0.421 nan 8.360 nan 0.000 0.453 128 I N 1.304 121.907 120.570 0.055 0.000 2.252 128 I HA -0.246 3.925 4.170 0.001 0.000 0.245 128 I C 2.356 178.493 176.117 0.034 0.000 1.102 128 I CA 0.913 62.246 61.300 0.054 0.000 1.385 128 I CB -0.226 37.820 38.000 0.076 0.000 1.064 128 I HN 0.124 nan 8.210 nan 0.000 0.414 129 L N 0.342 121.584 121.223 0.032 0.000 2.275 129 L HA -0.170 4.171 4.340 0.001 0.000 0.215 129 L C 1.620 178.499 176.870 0.014 0.000 1.119 129 L CA 1.463 56.316 54.840 0.021 0.000 0.790 129 L CB -0.690 41.381 42.059 0.020 0.000 0.919 129 L HN 0.364 nan 8.230 nan 0.000 0.443 130 N N -0.470 118.237 118.700 0.012 0.000 2.353 130 N HA -0.079 4.661 4.740 0.001 0.000 0.185 130 N C 1.697 177.211 175.510 0.006 0.000 1.098 130 N CA -0.058 52.995 53.050 0.006 0.000 0.872 130 N CB 0.321 38.809 38.487 0.001 0.000 0.970 130 N HN 0.284 nan 8.380 nan 0.000 0.467 131 K N 1.864 122.271 120.400 0.011 0.000 2.098 131 K HA -0.015 4.306 4.320 0.001 0.000 0.203 131 K C 2.118 178.724 176.600 0.009 0.000 1.051 131 K CA 0.527 56.820 56.287 0.011 0.000 0.957 131 K CB 0.166 32.676 32.500 0.017 0.000 0.738 131 K HN -0.008 nan 8.250 nan 0.000 0.447 132 R N 0.800 121.306 120.500 0.010 0.000 2.115 132 R HA -0.105 4.235 4.340 0.001 0.000 0.230 132 R C 2.157 178.461 176.300 0.006 0.000 1.111 132 R CA 1.006 57.111 56.100 0.008 0.000 0.976 132 R CB -0.146 30.160 30.300 0.009 0.000 0.870 132 R HN 0.245 nan 8.270 nan 0.000 0.445 133 L N 0.379 121.606 121.223 0.006 0.000 2.395 133 L HA 0.047 4.387 4.340 0.001 0.000 0.218 133 L C 1.417 178.288 176.870 0.003 0.000 1.130 133 L CA 1.693 56.535 54.840 0.004 0.000 0.826 133 L CB -0.066 41.995 42.059 0.003 0.000 0.941 133 L HN 0.008 nan 8.230 nan 0.000 0.451 134 T N -0.625 113.931 114.554 0.003 0.000 3.009 134 T HA -0.012 4.339 4.350 0.001 0.000 0.258 134 T C 1.327 176.028 174.700 0.003 0.000 1.063 134 T CA 1.095 63.197 62.100 0.002 0.000 1.139 134 T CB -0.048 68.821 68.868 0.002 0.000 0.890 134 T HN 0.446 nan 8.240 nan 0.000 0.471 135 E N 0.915 121.117 120.200 0.004 0.000 2.502 135 E HA 0.044 4.394 4.350 0.001 0.000 0.194 135 E C 1.825 178.426 176.600 0.003 0.000 1.062 135 E CA 0.370 56.773 56.400 0.003 0.000 0.867 135 E CB 0.132 29.834 29.700 0.004 0.000 0.888 135 E HN 0.530 nan 8.360 nan 0.000 0.510 136 Q N -0.443 119.358 119.800 0.003 0.000 2.548 136 Q HA 0.101 4.441 4.340 0.001 0.000 0.230 136 Q C 1.539 177.540 176.000 0.001 0.000 0.899 136 Q CA 0.054 55.858 55.803 0.002 0.000 0.936 136 Q CB 0.280 29.019 28.738 0.002 0.000 1.114 136 Q HN 0.118 nan 8.270 nan 0.000 0.606 137 L N 0.630 121.854 121.223 0.001 0.000 2.554 137 L HA 0.082 4.422 4.340 0.001 0.000 0.226 137 L C 1.634 178.505 176.870 0.000 0.000 1.137 137 L CA 1.132 55.973 54.840 0.001 0.000 0.863 137 L CB 0.142 42.201 42.059 0.000 0.000 0.985 137 L HN 0.023 nan 8.230 nan 0.000 0.451 138 R N -1.569 118.932 120.500 0.001 0.000 2.254 138 R HA 0.136 4.476 4.340 0.001 0.000 0.193 138 R C 0.994 177.295 176.300 0.001 0.000 0.929 138 R CA 0.152 56.253 56.100 0.001 0.000 1.038 138 R CB 0.463 30.763 30.300 0.001 0.000 1.009 138 R HN 0.179 nan 8.270 nan 0.000 0.512 139 E N 0.189 120.389 120.200 0.001 0.000 2.476 139 E HA 0.015 4.365 4.350 0.001 0.000 0.199 139 E C 1.014 177.614 176.600 0.001 0.000 1.021 139 E CA 0.357 56.758 56.400 0.001 0.000 0.907 139 E CB 0.785 30.486 29.700 0.001 0.000 0.974 139 E HN 0.116 nan 8.360 nan 0.000 0.489 140 K N 0.744 121.144 120.400 0.001 0.000 2.354 140 K HA 0.041 4.362 4.320 0.001 0.000 0.194 140 K C -0.149 176.452 176.600 0.000 0.000 1.038 140 K CA 0.076 56.363 56.287 0.001 0.000 1.052 140 K CB 0.510 33.010 32.500 0.001 0.000 0.861 140 K HN -0.093 nan 8.250 nan 0.000 0.535 144 L N 0.027 121.250 121.223 0.000 0.000 2.513 144 L HA 0.271 4.611 4.340 0.001 0.000 0.222 144 L C 1.384 178.254 176.870 0.000 0.000 1.096 144 L CA 1.444 56.285 54.840 0.000 0.000 0.857 144 L CB 0.125 42.184 42.059 0.000 0.000 1.026 144 L HN 0.061 nan 8.230 nan 0.000 0.469 145 D N -1.545 118.855 120.400 0.000 0.000 2.350 145 D HA 0.057 4.698 4.640 0.001 0.000 0.213 145 D C 1.244 177.544 176.300 0.000 0.000 1.031 145 D CA 0.747 54.747 54.000 -0.000 0.000 0.861 145 D CB 0.682 41.482 40.800 -0.000 0.000 0.926 145 D HN 0.295 nan 8.370 nan 0.000 0.520 146 T N -0.047 114.507 114.554 0.000 0.000 2.978 146 T HA 0.182 4.532 4.350 0.001 0.000 0.248 146 T C 1.976 176.676 174.700 0.000 0.000 1.018 146 T CA -0.164 61.936 62.100 0.000 0.000 1.026 146 T CB 0.693 69.561 68.868 0.000 0.000 1.032 146 T HN 0.014 nan 8.240 nan 0.000 0.485 147 L N 1.102 122.325 121.223 0.000 0.000 2.478 147 L HA 0.118 4.458 4.340 0.001 0.000 0.223 147 L C 2.302 179.172 176.870 0.000 0.000 1.140 147 L CA 0.907 55.747 54.840 0.000 0.000 0.842 147 L CB 0.051 42.111 42.059 0.000 0.000 0.953 147 L HN 0.235 nan 8.230 nan 0.000 0.452 148 T N -1.438 113.116 114.554 0.000 0.000 3.044 148 T HA 0.106 4.457 4.350 0.001 0.000 0.260 148 T C 1.070 175.770 174.700 -0.000 0.000 1.019 148 T CA -0.040 62.060 62.100 -0.000 0.000 0.921 148 T CB 0.356 69.224 68.868 -0.000 0.000 1.053 148 T HN 0.116 nan 8.240 nan 0.000 0.533 149 L N 0.288 121.511 121.223 0.000 0.000 2.638 149 L HA 0.508 4.849 4.340 0.001 0.000 0.232 149 L C 1.673 178.543 176.870 0.000 0.000 1.099 149 L CA 1.079 55.919 54.840 0.000 0.000 0.883 149 L CB 0.149 42.208 42.059 0.000 0.000 1.136 149 L HN 0.118 nan 8.230 nan 0.000 0.492 150 Q N -1.500 118.300 119.800 0.000 0.000 2.316 150 Q HA 0.260 4.600 4.340 0.001 0.000 0.235 150 Q C 1.503 177.503 176.000 0.000 0.000 0.863 150 Q CA 0.221 56.024 55.803 0.000 0.000 0.939 150 Q CB 0.775 29.513 28.738 0.000 0.000 1.108 150 Q HN 0.411 nan 8.270 nan 0.000 0.522 151 L N 0.251 121.474 121.223 0.000 0.000 2.590 151 L HA 0.144 4.484 4.340 0.001 0.000 0.227 151 L C 1.979 178.849 176.870 -0.000 0.000 1.099 151 L CA 0.408 55.248 54.840 0.000 0.000 0.872 151 L CB 0.278 42.337 42.059 0.000 0.000 1.088 151 L HN 0.017 nan 8.230 nan 0.000 0.479 152 K N 0.076 120.476 120.400 -0.000 0.000 2.393 152 K HA -0.041 4.279 4.320 0.001 0.000 0.193 152 K C 1.379 177.979 176.600 -0.000 0.000 1.026 152 K CA 0.406 56.693 56.287 -0.000 0.000 1.064 152 K CB 0.347 32.847 32.500 -0.000 0.000 0.833 152 K HN 0.123 nan 8.250 nan 0.000 0.521 153 N N -0.206 118.494 118.700 -0.000 0.000 2.407 153 N HA 0.013 4.754 4.740 0.001 0.000 0.182 153 N C 0.267 175.777 175.510 -0.000 0.000 1.079 153 N CA -0.147 52.903 53.050 -0.000 0.000 0.882 153 N CB 0.216 38.703 38.487 0.000 0.000 1.106 153 N HN 0.040 nan 8.380 nan 0.000 0.461 154 L N 0.000 121.223 121.223 0.000 0.000 2.949 154 L HA 0.000 4.340 4.340 0.001 0.000 0.249 154 L CA 0.000 54.840 54.840 0.000 0.000 0.813 154 L CB 0.000 42.059 42.059 0.000 0.000 0.961 154 L HN 0.000 nan 8.230 nan 0.000 0.502