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 1ez3_1_A DATA FIRST_RESID 26 DATA SEQUENCE RDRFMDEFFE QVEEIRGFID KIAENVEEVK RKHSAILASP NPDEKTKEEL DATA SEQUENCE EELMSDIKKT ANKVRSKLKS IEQSIEQEEG LNRSSADLRI RKTQHSTLSR DATA SEQUENCE KFVEVMSEYN ATQSDYRERC KGRI 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 26 R HA 0.000 nan 4.340 nan 0.000 0.208 26 R C 0.000 176.336 176.300 0.061 0.000 0.893 26 R CA 0.000 56.125 56.100 0.042 0.000 0.921 26 R CB 0.000 30.323 30.300 0.039 0.000 0.687 27 D N 0.898 121.341 120.400 0.072 0.000 2.819 27 D HA 0.161 4.800 4.640 -0.001 0.000 0.326 27 D C 0.588 176.960 176.300 0.119 0.000 1.408 27 D CA -0.231 53.828 54.000 0.099 0.000 0.811 27 D CB 0.764 41.608 40.800 0.073 0.000 1.148 27 D HN 0.164 nan 8.370 nan 0.000 0.457 28 R N -0.414 120.161 120.500 0.126 0.000 2.073 28 R HA -0.017 4.322 4.340 -0.001 0.000 0.229 28 R C 1.710 178.112 176.300 0.170 0.000 1.120 28 R CA 0.950 57.124 56.100 0.124 0.000 0.967 28 R CB -0.245 30.121 30.300 0.110 0.000 0.862 28 R HN 0.121 nan 8.270 nan 0.000 0.436 29 F N 0.570 120.558 119.950 0.064 0.000 2.095 29 F HA -0.261 4.264 4.527 -0.003 0.000 0.298 29 F C 1.954 177.833 175.800 0.130 0.000 1.104 29 F CA 1.572 59.617 58.000 0.075 0.000 1.232 29 F CB -0.023 39.000 39.000 0.038 0.000 0.987 29 F HN -0.014 nan 8.300 nan 0.000 0.475 30 M N -0.259 119.424 119.600 0.139 0.000 2.193 30 M HA -0.122 4.358 4.480 -0.001 0.000 0.265 30 M C 1.785 178.270 176.300 0.308 0.000 1.071 30 M CA 1.364 56.760 55.300 0.160 0.000 1.140 30 M CB -1.385 31.365 32.600 0.250 0.000 1.369 30 M HN 0.043 nan 8.290 nan 0.000 0.423 31 D N 0.306 120.832 120.400 0.211 0.000 2.218 31 D HA -0.155 4.484 4.640 -0.001 0.000 0.204 31 D C 1.955 178.342 176.300 0.144 0.000 0.976 31 D CA 0.960 55.069 54.000 0.181 0.000 0.853 31 D CB -0.018 40.833 40.800 0.085 0.000 0.939 31 D HN 0.450 nan 8.370 nan 0.000 0.481 32 E N -1.260 118.987 120.200 0.079 0.000 2.216 32 E HA -0.090 4.260 4.350 -0.001 0.000 0.192 32 E C 1.615 178.185 176.600 -0.049 0.000 0.988 32 E CA 0.130 56.533 56.400 0.005 0.000 0.834 32 E CB -0.012 29.681 29.700 -0.012 0.000 0.772 32 E HN 0.277 nan 8.360 nan 0.000 0.479 33 F N -0.272 119.554 119.950 -0.208 0.000 2.163 33 F HA -0.105 4.421 4.527 -0.001 0.000 0.297 33 F C 1.438 177.074 175.800 -0.273 0.000 1.094 33 F CA 1.223 59.027 58.000 -0.327 0.000 1.290 33 F CB -0.127 38.582 39.000 -0.484 0.000 1.017 33 F HN -0.010 nan 8.300 nan 0.000 0.483 34 F N 1.107 121.016 119.950 -0.068 0.000 2.293 34 F HA -0.107 4.421 4.527 0.001 0.000 0.300 34 F C 2.300 177.979 175.800 -0.201 0.000 1.086 34 F CA 1.550 59.471 58.000 -0.131 0.000 1.375 34 F CB -0.606 38.394 39.000 0.000 0.000 1.045 34 F HN 0.036 nan 8.300 nan 0.000 0.516 35 E N -0.596 119.595 120.200 -0.015 0.000 2.152 35 E HA -0.236 4.113 4.350 -0.001 0.000 0.192 35 E C 1.971 178.454 176.600 -0.195 0.000 0.983 35 E CA 0.798 57.151 56.400 -0.080 0.000 0.818 35 E CB -0.119 29.549 29.700 -0.053 0.000 0.758 35 E HN 0.230 nan 8.360 nan 0.000 0.467 36 Q N 0.357 119.981 119.800 -0.292 0.000 2.245 36 Q HA -0.058 4.282 4.340 -0.001 0.000 0.201 36 Q C 1.865 177.600 176.000 -0.441 0.000 0.955 36 Q CA 0.743 56.330 55.803 -0.359 0.000 0.870 36 Q CB 0.182 28.688 28.738 -0.385 0.000 0.945 36 Q HN 0.094 nan 8.270 nan 0.000 0.461 37 V N 0.682 120.280 119.914 -0.527 0.000 2.379 37 V HA -0.161 3.958 4.120 -0.001 0.000 0.245 37 V C 1.958 177.880 176.094 -0.286 0.000 1.044 37 V CA 1.792 63.816 62.300 -0.461 0.000 1.036 37 V CB -0.358 31.172 31.823 -0.488 0.000 0.664 37 V HN 0.316 nan 8.190 nan 0.000 0.453 38 E N -0.165 119.902 120.200 -0.222 0.000 2.204 38 E HA -0.203 4.146 4.350 -0.001 0.000 0.194 38 E C 2.117 178.561 176.600 -0.261 0.000 0.989 38 E CA 0.970 57.264 56.400 -0.177 0.000 0.824 38 E CB -0.115 29.517 29.700 -0.114 0.000 0.756 38 E HN 0.733 nan 8.360 nan 0.000 0.477 39 E N 0.532 120.525 120.200 -0.344 0.000 2.047 39 E HA -0.127 4.223 4.350 -0.001 0.000 0.191 39 E C 2.144 178.286 176.600 -0.764 0.000 0.987 39 E CA 0.740 56.808 56.400 -0.554 0.000 0.799 39 E CB -0.036 29.356 29.700 -0.514 0.000 0.752 39 E HN 0.184 nan 8.360 nan 0.000 0.449 40 I N 0.694 120.964 120.570 -0.500 0.000 2.286 40 I HA -0.249 3.921 4.170 -0.001 0.000 0.248 40 I C 2.860 178.847 176.117 -0.217 0.000 1.115 40 I CA 0.913 62.012 61.300 -0.336 0.000 1.392 40 I CB -0.336 37.514 38.000 -0.251 0.000 1.065 40 I HN 0.122 nan 8.210 nan 0.000 0.418 41 R N 1.288 121.665 120.500 -0.204 0.000 2.081 41 R HA -0.148 4.192 4.340 -0.001 0.000 0.235 41 R C 2.301 178.550 176.300 -0.085 0.000 1.131 41 R CA 1.721 57.753 56.100 -0.113 0.000 0.960 41 R CB -0.522 29.717 30.300 -0.101 0.000 0.856 41 R HN 0.411 nan 8.270 nan 0.000 0.436 42 G N -0.068 108.638 108.800 -0.156 0.000 2.422 42 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.218 42 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.218 42 G C 1.410 176.349 174.900 0.065 0.000 1.146 42 G CA 0.448 45.494 45.100 -0.090 0.000 0.769 42 G HN 0.323 nan 8.290 nan 0.000 0.547 43 F N 0.428 120.335 119.950 -0.071 0.000 2.113 43 F HA 0.024 4.551 4.527 -0.000 0.000 0.297 43 F C 2.667 178.435 175.800 -0.053 0.000 1.103 43 F CA 0.244 58.199 58.000 -0.074 0.000 1.248 43 F CB -0.108 38.826 39.000 -0.110 0.000 0.999 43 F HN 0.060 nan 8.300 nan 0.000 0.475 44 I N 0.164 120.825 120.570 0.152 0.000 2.264 44 I HA -0.310 3.859 4.170 -0.001 0.000 0.248 44 I C 1.715 177.886 176.117 0.090 0.000 1.111 44 I CA 1.250 62.623 61.300 0.122 0.000 1.382 44 I CB -0.472 37.586 38.000 0.098 0.000 1.060 44 I HN 0.083 nan 8.210 nan 0.000 0.418 45 D N 0.658 121.096 120.400 0.063 0.000 2.178 45 D HA -0.180 4.459 4.640 -0.001 0.000 0.202 45 D C 2.061 178.383 176.300 0.037 0.000 0.974 45 D CA 1.015 55.039 54.000 0.040 0.000 0.841 45 D CB -0.095 40.718 40.800 0.022 0.000 0.953 45 D HN 0.118 nan 8.370 nan 0.000 0.478 46 K N 0.778 121.213 120.400 0.058 0.000 2.103 46 K HA 0.020 4.339 4.320 -0.001 0.000 0.204 46 K C 1.931 178.528 176.600 -0.003 0.000 1.052 46 K CA 0.690 56.998 56.287 0.033 0.000 0.945 46 K CB -0.387 32.149 32.500 0.059 0.000 0.722 46 K HN 0.112 nan 8.250 nan 0.000 0.443 47 I N 0.543 121.116 120.570 0.006 0.000 2.179 47 I HA -0.258 3.911 4.170 -0.001 0.000 0.242 47 I C 2.288 178.380 176.117 -0.042 0.000 1.088 47 I CA 1.224 62.502 61.300 -0.037 0.000 1.357 47 I CB -0.495 37.515 38.000 0.017 0.000 1.051 47 I HN 0.245 nan 8.210 nan 0.000 0.409 48 A N 0.384 123.204 122.820 0.001 0.000 1.892 48 A HA -0.310 4.009 4.320 -0.001 0.000 0.218 48 A C 2.325 179.903 177.584 -0.009 0.000 1.188 48 A CA 2.242 54.282 52.037 0.004 0.000 0.631 48 A CB -0.769 18.243 19.000 0.020 0.000 0.822 48 A HN 0.540 nan 8.150 nan 0.000 0.447 49 E N -0.344 119.849 120.200 -0.012 0.000 2.077 49 E HA -0.228 4.122 4.350 -0.001 0.000 0.193 49 E C 1.659 178.237 176.600 -0.037 0.000 0.989 49 E CA 1.315 57.704 56.400 -0.018 0.000 0.800 49 E CB -0.151 29.541 29.700 -0.013 0.000 0.746 49 E HN 0.570 nan 8.360 nan 0.000 0.452 50 N N 0.202 118.867 118.700 -0.058 0.000 2.188 50 N HA -0.119 4.620 4.740 -0.001 0.000 0.184 50 N C 1.862 177.318 175.510 -0.089 0.000 1.018 50 N CA 0.944 53.942 53.050 -0.086 0.000 0.858 50 N CB -0.202 38.211 38.487 -0.124 0.000 0.989 50 N HN 0.064 nan 8.380 nan 0.000 0.426 51 V N 1.846 121.714 119.914 -0.076 0.000 2.407 51 V HA -0.159 3.960 4.120 -0.001 0.000 0.248 51 V C 2.129 178.223 176.094 0.001 0.000 1.055 51 V CA 1.435 63.730 62.300 -0.008 0.000 1.049 51 V CB -0.309 31.537 31.823 0.039 0.000 0.662 51 V HN 0.234 nan 8.190 nan 0.000 0.455 52 E N -0.164 120.028 120.200 -0.013 0.000 2.106 52 E HA -0.207 4.142 4.350 -0.001 0.000 0.192 52 E C 2.204 178.781 176.600 -0.039 0.000 0.984 52 E CA 1.074 57.465 56.400 -0.014 0.000 0.806 52 E CB -0.159 29.536 29.700 -0.008 0.000 0.750 52 E HN 0.611 nan 8.360 nan 0.000 0.458 53 E N 0.757 120.924 120.200 -0.055 0.000 2.107 53 E HA -0.082 4.268 4.350 -0.001 0.000 0.191 53 E C 2.051 178.575 176.600 -0.127 0.000 0.982 53 E CA 0.465 56.821 56.400 -0.073 0.000 0.809 53 E CB -0.140 29.519 29.700 -0.067 0.000 0.756 53 E HN -0.013 nan 8.360 nan 0.000 0.459 54 V N 1.017 120.836 119.914 -0.158 0.000 2.343 54 V HA -0.275 3.844 4.120 -0.001 0.000 0.247 54 V C 2.170 177.987 176.094 -0.461 0.000 1.051 54 V CA 2.161 64.265 62.300 -0.327 0.000 1.036 54 V CB -0.402 31.291 31.823 -0.217 0.000 0.654 54 V HN 0.270 nan 8.190 nan 0.000 0.451 55 K N -0.307 119.976 120.400 -0.195 0.000 2.097 55 K HA -0.159 4.160 4.320 -0.001 0.000 0.206 55 K C 2.360 178.931 176.600 -0.049 0.000 1.049 55 K CA 1.377 57.624 56.287 -0.067 0.000 0.933 55 K CB -0.239 32.268 32.500 0.013 0.000 0.717 55 K HN 0.429 nan 8.250 nan 0.000 0.442 56 R N 0.796 121.255 120.500 -0.068 0.000 2.075 56 R HA -0.042 4.297 4.340 -0.001 0.000 0.232 56 R C 2.199 178.472 176.300 -0.045 0.000 1.126 56 R CA 0.943 57.020 56.100 -0.037 0.000 0.963 56 R CB -0.059 30.220 30.300 -0.035 0.000 0.858 56 R HN 0.038 nan 8.270 nan 0.000 0.435 57 K N 0.019 120.352 120.400 -0.112 0.000 2.097 57 K HA -0.116 4.203 4.320 -0.001 0.000 0.205 57 K C 1.952 178.524 176.600 -0.048 0.000 1.050 57 K CA 1.265 57.491 56.287 -0.101 0.000 0.938 57 K CB -0.324 32.077 32.500 -0.166 0.000 0.718 57 K HN 0.323 nan 8.250 nan 0.000 0.442 58 H N 0.885 119.856 119.070 -0.166 0.000 2.319 58 H HA -0.030 4.526 4.556 -0.001 0.000 0.299 58 H C 2.323 177.673 175.328 0.037 0.000 1.092 58 H CA 1.416 57.334 56.048 -0.216 0.000 1.302 58 H CB -0.354 29.227 29.762 -0.301 0.000 1.373 58 H HN 0.083 nan 8.280 nan 0.000 0.497 59 S N 0.412 116.207 115.700 0.158 0.000 2.356 59 S HA -0.139 4.330 4.470 -0.001 0.000 0.223 59 S C 2.464 177.119 174.600 0.091 0.000 1.032 59 S CA 0.982 59.251 58.200 0.116 0.000 1.005 59 S CB -0.383 62.861 63.200 0.074 0.000 0.867 59 S HN 0.579 nan 8.310 nan 0.000 0.449 60 A N 1.406 124.265 122.820 0.066 0.000 1.902 60 A HA -0.062 4.257 4.320 -0.001 0.000 0.217 60 A C 2.091 179.716 177.584 0.069 0.000 1.181 60 A CA 1.271 53.339 52.037 0.052 0.000 0.623 60 A CB -0.728 18.289 19.000 0.029 0.000 0.818 60 A HN 0.487 nan 8.150 nan 0.000 0.443 61 I N -0.484 120.147 120.570 0.101 0.000 2.252 61 I HA -0.236 3.933 4.170 -0.001 0.000 0.245 61 I C 2.284 178.475 176.117 0.123 0.000 1.102 61 I CA 1.072 62.447 61.300 0.125 0.000 1.385 61 I CB -0.276 37.840 38.000 0.194 0.000 1.064 61 I HN 0.280 nan 8.210 nan 0.000 0.414 62 L N 0.367 121.680 121.223 0.150 0.000 2.141 62 L HA -0.113 4.227 4.340 -0.001 0.000 0.209 62 L C 2.537 179.444 176.870 0.060 0.000 1.094 62 L CA 0.983 55.884 54.840 0.101 0.000 0.763 62 L CB -0.532 41.595 42.059 0.114 0.000 0.908 62 L HN 0.215 nan 8.230 nan 0.000 0.437 63 A N -1.434 121.422 122.820 0.060 0.000 2.208 63 A HA 0.019 4.338 4.320 -0.001 0.000 0.209 63 A C 1.290 178.894 177.584 0.032 0.000 1.161 63 A CA 0.196 52.257 52.037 0.040 0.000 0.782 63 A CB -0.092 18.931 19.000 0.037 0.000 0.816 63 A HN 0.241 nan 8.150 nan 0.000 0.477 64 S N -0.068 115.654 115.700 0.038 0.000 2.499 64 S HA 0.435 4.904 4.470 -0.001 0.000 0.279 64 S C -1.545 173.070 174.600 0.024 0.000 1.219 64 S CA -1.378 56.839 58.200 0.030 0.000 1.062 64 S CB 0.991 64.211 63.200 0.034 0.000 0.978 64 S HN 0.122 nan 8.310 nan 0.000 0.489 65 P HA 0.027 nan 4.420 nan 0.000 0.217 65 P C -0.459 176.849 177.300 0.013 0.000 1.150 65 P CA 0.958 64.066 63.100 0.013 0.000 0.832 65 P CB 0.143 31.850 31.700 0.010 0.000 0.787 66 N N -0.616 118.094 118.700 0.016 0.000 2.690 66 N HA 0.251 4.990 4.740 -0.001 0.000 0.255 66 N C -2.775 172.748 175.510 0.021 0.000 1.195 66 N CA -1.097 51.963 53.050 0.016 0.000 0.790 66 N CB 0.904 39.399 38.487 0.013 0.000 1.216 66 N HN 0.019 nan 8.380 nan 0.000 0.528 67 P HA -0.050 nan 4.420 nan 0.000 0.265 67 P C -0.200 177.118 177.300 0.030 0.000 1.187 67 P CA 0.362 63.483 63.100 0.036 0.000 0.766 67 P CB 0.766 32.495 31.700 0.049 0.000 0.820 68 D N 2.281 122.699 120.400 0.029 0.000 2.277 68 D HA -0.005 4.634 4.640 -0.001 0.000 0.249 68 D C 1.028 177.343 176.300 0.025 0.000 1.134 68 D CA -0.120 53.894 54.000 0.023 0.000 0.863 68 D CB 0.703 41.514 40.800 0.018 0.000 1.143 68 D HN 0.222 nan 8.370 nan 0.000 0.458 69 E N 3.011 123.224 120.200 0.022 0.000 2.160 69 E HA -0.164 4.185 4.350 -0.001 0.000 0.195 69 E C 1.524 178.136 176.600 0.019 0.000 0.991 69 E CA 0.863 57.276 56.400 0.022 0.000 0.810 69 E CB 0.214 29.924 29.700 0.018 0.000 0.742 69 E HN 0.484 nan 8.360 nan 0.000 0.466 70 K N 0.034 120.442 120.400 0.014 0.000 2.057 70 K HA -0.066 4.254 4.320 -0.001 0.000 0.207 70 K C 2.184 178.789 176.600 0.008 0.000 1.049 70 K CA 1.182 57.475 56.287 0.009 0.000 0.931 70 K CB -0.680 31.823 32.500 0.006 0.000 0.714 70 K HN 0.134 nan 8.250 nan 0.000 0.440 71 T N 1.652 116.213 114.554 0.012 0.000 2.788 71 T HA -0.094 4.256 4.350 -0.001 0.000 0.268 71 T C 1.852 176.560 174.700 0.013 0.000 1.044 71 T CA 1.246 63.352 62.100 0.009 0.000 1.139 71 T CB 0.008 68.886 68.868 0.017 0.000 0.867 71 T HN 0.277 nan 8.240 nan 0.000 0.454 72 K N 0.797 121.214 120.400 0.028 0.000 2.097 72 K HA -0.080 4.239 4.320 -0.001 0.000 0.205 72 K C 2.418 179.033 176.600 0.026 0.000 1.050 72 K CA 1.049 57.360 56.287 0.040 0.000 0.938 72 K CB -0.094 32.439 32.500 0.054 0.000 0.718 72 K HN 0.455 nan 8.250 nan 0.000 0.442 73 E N 1.491 121.701 120.200 0.018 0.000 2.072 73 E HA -0.202 4.148 4.350 -0.001 0.000 0.191 73 E C 1.546 178.147 176.600 0.001 0.000 0.985 73 E CA 1.152 57.559 56.400 0.011 0.000 0.801 73 E CB 0.197 29.901 29.700 0.008 0.000 0.750 73 E HN 0.303 nan 8.360 nan 0.000 0.452 74 E N 0.298 120.495 120.200 -0.006 0.000 2.106 74 E HA -0.188 4.161 4.350 -0.001 0.000 0.192 74 E C 2.169 178.751 176.600 -0.030 0.000 0.984 74 E CA 0.740 57.129 56.400 -0.018 0.000 0.806 74 E CB -0.084 29.603 29.700 -0.021 0.000 0.750 74 E HN 0.220 nan 8.360 nan 0.000 0.458 75 L N 1.615 122.820 121.223 -0.029 0.000 2.093 75 L HA -0.148 4.192 4.340 -0.001 0.000 0.208 75 L C 1.924 178.783 176.870 -0.019 0.000 1.085 75 L CA 1.796 56.605 54.840 -0.051 0.000 0.755 75 L CB -0.179 41.849 42.059 -0.051 0.000 0.904 75 L HN 0.005 nan 8.230 nan 0.000 0.435 76 E N -0.477 119.726 120.200 0.005 0.000 2.077 76 E HA -0.224 4.125 4.350 -0.001 0.000 0.193 76 E C 1.993 178.595 176.600 0.004 0.000 0.989 76 E CA 1.491 57.902 56.400 0.018 0.000 0.800 76 E CB -0.036 29.678 29.700 0.023 0.000 0.746 76 E HN 0.647 nan 8.360 nan 0.000 0.452 77 E N 0.479 120.673 120.200 -0.010 0.000 2.106 77 E HA -0.157 4.192 4.350 -0.001 0.000 0.192 77 E C 2.232 178.812 176.600 -0.034 0.000 0.984 77 E CA 0.535 56.923 56.400 -0.020 0.000 0.806 77 E CB -0.013 29.674 29.700 -0.021 0.000 0.750 77 E HN 0.255 nan 8.360 nan 0.000 0.458 78 L N 0.311 121.509 121.223 -0.042 0.000 2.017 78 L HA -0.195 4.144 4.340 -0.001 0.000 0.208 78 L C 2.573 179.403 176.870 -0.068 0.000 1.073 78 L CA 1.161 55.962 54.840 -0.064 0.000 0.745 78 L CB -0.222 41.790 42.059 -0.078 0.000 0.894 78 L HN 0.209 nan 8.230 nan 0.000 0.432 79 M N -1.334 118.254 119.600 -0.021 0.000 2.159 79 M HA -0.227 4.252 4.480 -0.001 0.000 0.263 79 M C 2.569 178.864 176.300 -0.007 0.000 1.063 79 M CA 1.852 57.169 55.300 0.028 0.000 1.110 79 M CB -0.377 32.292 32.600 0.116 0.000 1.374 79 M HN 0.213 nan 8.290 nan 0.000 0.411 80 S N 0.376 116.069 115.700 -0.011 0.000 2.356 80 S HA -0.179 4.290 4.470 -0.001 0.000 0.223 80 S C 1.425 175.994 174.600 -0.050 0.000 1.032 80 S CA 1.792 59.981 58.200 -0.019 0.000 1.005 80 S CB -0.325 62.866 63.200 -0.015 0.000 0.867 80 S HN 0.388 nan 8.310 nan 0.000 0.449 81 D N 1.198 121.557 120.400 -0.068 0.000 2.144 81 D HA -0.024 4.615 4.640 -0.001 0.000 0.199 81 D C 1.864 178.090 176.300 -0.122 0.000 0.984 81 D CA 1.040 54.985 54.000 -0.092 0.000 0.834 81 D CB -0.386 40.361 40.800 -0.088 0.000 0.955 81 D HN 0.465 nan 8.370 nan 0.000 0.465 82 I N 0.534 121.011 120.570 -0.155 0.000 2.142 82 I HA -0.248 3.921 4.170 -0.001 0.000 0.240 82 I C 2.405 178.434 176.117 -0.147 0.000 1.078 82 I CA 1.023 62.190 61.300 -0.222 0.000 1.343 82 I CB -0.111 37.610 38.000 -0.465 0.000 1.046 82 I HN -0.069 nan 8.210 nan 0.000 0.405 83 K N 0.971 121.314 120.400 -0.094 0.000 2.103 83 K HA -0.262 4.057 4.320 -0.001 0.000 0.207 83 K C 2.221 178.801 176.600 -0.033 0.000 1.048 83 K CA 1.588 57.860 56.287 -0.025 0.000 0.930 83 K CB -0.024 32.482 32.500 0.010 0.000 0.716 83 K HN 0.137 nan 8.250 nan 0.000 0.444 84 K N -0.315 120.046 120.400 -0.065 0.000 2.025 84 K HA -0.095 4.224 4.320 -0.001 0.000 0.207 84 K C 1.794 178.311 176.600 -0.138 0.000 1.049 84 K CA 1.800 58.035 56.287 -0.088 0.000 0.933 84 K CB -0.020 32.422 32.500 -0.097 0.000 0.714 84 K HN 0.059 nan 8.250 nan 0.000 0.438 85 T N 0.809 115.257 114.554 -0.176 0.000 2.867 85 T HA -0.074 4.276 4.350 -0.001 0.000 0.268 85 T C 1.786 176.382 174.700 -0.173 0.000 1.057 85 T CA 1.125 63.061 62.100 -0.272 0.000 1.136 85 T CB -0.175 68.537 68.868 -0.259 0.000 0.874 85 T HN 0.392 nan 8.240 nan 0.000 0.466 86 A N 1.948 124.747 122.820 -0.036 0.000 1.898 86 A HA -0.113 4.206 4.320 -0.001 0.000 0.216 86 A C 2.224 179.844 177.584 0.059 0.000 1.181 86 A CA 1.525 53.643 52.037 0.135 0.000 0.620 86 A CB -0.773 18.374 19.000 0.246 0.000 0.819 86 A HN 0.585 nan 8.150 nan 0.000 0.442 87 N N -0.414 118.292 118.700 0.010 0.000 2.223 87 N HA -0.165 4.574 4.740 -0.001 0.000 0.185 87 N C 1.697 177.172 175.510 -0.058 0.000 1.016 87 N CA 1.304 54.354 53.050 -0.001 0.000 0.863 87 N CB -0.125 38.357 38.487 -0.009 0.000 0.983 87 N HN 0.500 nan 8.380 nan 0.000 0.429 88 K N 0.296 120.625 120.400 -0.119 0.000 2.057 88 K HA -0.070 4.250 4.320 -0.001 0.000 0.207 88 K C 2.087 178.626 176.600 -0.102 0.000 1.049 88 K CA 0.952 57.163 56.287 -0.127 0.000 0.931 88 K CB 0.006 32.337 32.500 -0.282 0.000 0.714 88 K HN 0.026 nan 8.250 nan 0.000 0.440 89 V N 1.343 121.135 119.914 -0.203 0.000 2.261 89 V HA -0.243 3.876 4.120 -0.001 0.000 0.246 89 V C 2.266 178.116 176.094 -0.408 0.000 1.047 89 V CA 1.630 63.702 62.300 -0.381 0.000 1.015 89 V CB -0.448 30.856 31.823 -0.865 0.000 0.642 89 V HN 0.287 nan 8.190 nan 0.000 0.446 90 R N -0.157 120.140 120.500 -0.339 0.000 2.091 90 R HA -0.189 4.151 4.340 -0.001 0.000 0.238 90 R C 2.685 178.967 176.300 -0.030 0.000 1.136 90 R CA 1.809 57.856 56.100 -0.087 0.000 0.959 90 R CB -0.634 29.727 30.300 0.102 0.000 0.856 90 R HN 0.507 nan 8.270 nan 0.000 0.437 91 S N 0.638 116.319 115.700 -0.031 0.000 2.356 91 S HA -0.137 4.332 4.470 -0.001 0.000 0.223 91 S C 1.724 176.325 174.600 0.001 0.000 1.032 91 S CA 1.321 59.520 58.200 -0.002 0.000 1.005 91 S CB 0.070 63.267 63.200 -0.005 0.000 0.867 91 S HN 0.235 nan 8.310 nan 0.000 0.449 92 K N 0.461 120.848 120.400 -0.021 0.000 2.097 92 K HA 0.063 4.383 4.320 -0.001 0.000 0.205 92 K C 2.096 178.699 176.600 0.006 0.000 1.050 92 K CA 1.211 57.489 56.287 -0.014 0.000 0.938 92 K CB -0.292 32.188 32.500 -0.034 0.000 0.718 92 K HN 0.370 nan 8.250 nan 0.000 0.442 93 L N 1.073 122.289 121.223 -0.011 0.000 2.093 93 L HA -0.151 4.188 4.340 -0.001 0.000 0.208 93 L C 2.580 179.585 176.870 0.226 0.000 1.085 93 L CA 1.112 56.003 54.840 0.085 0.000 0.755 93 L CB -0.280 41.748 42.059 -0.053 0.000 0.904 93 L HN 0.164 nan 8.230 nan 0.000 0.435 94 K N -0.372 120.106 120.400 0.131 0.000 2.097 94 K HA -0.184 4.135 4.320 -0.001 0.000 0.205 94 K C 2.387 179.034 176.600 0.078 0.000 1.050 94 K CA 1.486 57.842 56.287 0.116 0.000 0.938 94 K CB -0.019 32.528 32.500 0.078 0.000 0.718 94 K HN 0.070 nan 8.250 nan 0.000 0.442 95 S N 0.682 116.423 115.700 0.069 0.000 2.368 95 S HA -0.106 4.364 4.470 -0.001 0.000 0.225 95 S C 1.897 176.542 174.600 0.074 0.000 1.030 95 S CA 1.211 59.447 58.200 0.060 0.000 0.999 95 S CB -0.242 62.989 63.200 0.051 0.000 0.844 95 S HN 0.354 nan 8.310 nan 0.000 0.459 96 I N 1.004 121.636 120.570 0.104 0.000 2.226 96 I HA -0.125 4.045 4.170 -0.001 0.000 0.245 96 I C 2.693 178.817 176.117 0.013 0.000 1.100 96 I CA 1.539 62.922 61.300 0.137 0.000 1.374 96 I CB -0.396 37.760 38.000 0.259 0.000 1.057 96 I HN 0.345 nan 8.210 nan 0.000 0.413 97 E N 1.198 121.339 120.200 -0.098 0.000 2.072 97 E HA -0.236 4.113 4.350 -0.001 0.000 0.191 97 E C 2.141 178.681 176.600 -0.100 0.000 0.985 97 E CA 1.551 57.789 56.400 -0.270 0.000 0.801 97 E CB -0.130 29.389 29.700 -0.300 0.000 0.750 97 E HN 0.427 nan 8.360 nan 0.000 0.452 98 Q N -0.370 119.413 119.800 -0.028 0.000 2.135 98 Q HA -0.147 4.192 4.340 -0.001 0.000 0.204 98 Q C 2.300 178.300 176.000 0.001 0.000 0.981 98 Q CA 1.539 57.339 55.803 -0.006 0.000 0.856 98 Q CB -0.276 28.471 28.738 0.016 0.000 0.902 98 Q HN 0.227 nan 8.270 nan 0.000 0.425 99 S N 0.467 116.182 115.700 0.024 0.000 2.368 99 S HA -0.109 4.361 4.470 -0.001 0.000 0.224 99 S C 1.904 176.512 174.600 0.015 0.000 1.029 99 S CA 0.718 58.948 58.200 0.049 0.000 0.988 99 S CB -0.137 63.145 63.200 0.135 0.000 0.838 99 S HN 0.294 nan 8.310 nan 0.000 0.462 100 I N 1.266 121.826 120.570 -0.017 0.000 2.179 100 I HA -0.175 3.994 4.170 -0.001 0.000 0.242 100 I C 2.570 178.661 176.117 -0.044 0.000 1.088 100 I CA 1.579 62.851 61.300 -0.046 0.000 1.357 100 I CB -0.417 37.526 38.000 -0.096 0.000 1.051 100 I HN 0.410 nan 8.210 nan 0.000 0.409 101 E N 0.321 120.494 120.200 -0.045 0.000 2.106 101 E HA -0.258 4.091 4.350 -0.001 0.000 0.192 101 E C 2.211 178.795 176.600 -0.026 0.000 0.984 101 E CA 0.954 57.334 56.400 -0.034 0.000 0.806 101 E CB -0.090 29.591 29.700 -0.031 0.000 0.750 101 E HN 0.542 nan 8.360 nan 0.000 0.458 102 Q N 0.467 120.253 119.800 -0.022 0.000 2.084 102 Q HA -0.232 4.107 4.340 -0.001 0.000 0.202 102 Q C 2.078 178.059 176.000 -0.032 0.000 0.978 102 Q CA 1.472 57.261 55.803 -0.023 0.000 0.844 102 Q CB -0.018 28.709 28.738 -0.019 0.000 0.898 102 Q HN 0.155 nan 8.270 nan 0.000 0.426 103 E N 1.038 121.215 120.200 -0.038 0.000 2.072 103 E HA -0.193 4.156 4.350 -0.001 0.000 0.191 103 E C 1.406 177.983 176.600 -0.038 0.000 0.985 103 E CA 1.285 57.657 56.400 -0.047 0.000 0.801 103 E CB 0.140 29.810 29.700 -0.050 0.000 0.750 103 E HN 0.335 nan 8.360 nan 0.000 0.452 104 E N -0.604 119.576 120.200 -0.032 0.000 2.268 104 E HA -0.088 4.262 4.350 -0.001 0.000 0.195 104 E C 1.941 178.528 176.600 -0.022 0.000 0.995 104 E CA 0.638 57.022 56.400 -0.026 0.000 0.836 104 E CB -0.179 29.507 29.700 -0.024 0.000 0.763 104 E HN 0.424 nan 8.360 nan 0.000 0.491 105 G N 0.891 109.678 108.800 -0.023 0.000 2.535 105 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.218 105 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.218 105 G C 1.276 176.164 174.900 -0.020 0.000 1.122 105 G CA 0.310 45.399 45.100 -0.019 0.000 0.769 105 G HN 0.083 nan 8.290 nan 0.000 0.549 106 L N 0.044 121.253 121.223 -0.024 0.000 2.554 106 L HA 0.221 4.560 4.340 -0.001 0.000 0.226 106 L C 1.394 178.252 176.870 -0.020 0.000 1.137 106 L CA 0.329 55.154 54.840 -0.024 0.000 0.863 106 L CB -0.941 41.099 42.059 -0.031 0.000 0.985 106 L HN 0.548 nan 8.230 nan 0.000 0.451 107 N N 0.076 118.765 118.700 -0.018 0.000 2.741 107 N HA -0.262 4.477 4.740 -0.001 0.000 0.250 107 N C 0.346 175.848 175.510 -0.014 0.000 1.115 107 N CA 0.364 53.405 53.050 -0.014 0.000 0.724 107 N CB -0.245 38.235 38.487 -0.012 0.000 1.090 107 N HN 0.336 nan 8.380 nan 0.000 0.558 108 R N 0.018 120.508 120.500 -0.018 0.000 2.698 108 R HA 0.528 4.867 4.340 -0.001 0.000 0.275 108 R C -1.402 174.887 176.300 -0.019 0.000 1.001 108 R CA -0.379 55.711 56.100 -0.017 0.000 0.896 108 R CB 2.032 32.321 30.300 -0.019 0.000 1.218 108 R HN 0.087 nan 8.270 nan 0.000 0.462 109 S N 0.664 116.355 115.700 -0.016 0.000 2.664 109 S HA 0.829 5.298 4.470 -0.001 0.000 0.304 109 S C -1.352 173.239 174.600 -0.014 0.000 1.099 109 S CA -0.202 57.988 58.200 -0.015 0.000 1.003 109 S CB 1.252 64.445 63.200 -0.010 0.000 1.092 109 S HN 0.705 nan 8.310 nan 0.000 0.525 110 S N 0.842 116.534 115.700 -0.014 0.000 2.588 110 S HA 0.688 5.157 4.470 -0.001 0.000 0.269 110 S C 0.647 175.245 174.600 -0.004 0.000 1.157 110 S CA -0.229 57.965 58.200 -0.009 0.000 0.824 110 S CB 0.726 63.918 63.200 -0.014 0.000 1.126 110 S HN 1.118 nan 8.310 nan 0.000 0.464 111 A N 0.957 123.779 122.820 0.004 0.000 1.908 111 A HA -0.062 4.257 4.320 -0.001 0.000 0.218 111 A C 1.608 179.200 177.584 0.013 0.000 1.181 111 A CA 2.060 54.105 52.037 0.013 0.000 0.627 111 A CB -1.124 17.889 19.000 0.022 0.000 0.818 111 A HN 0.844 nan 8.150 nan 0.000 0.445 112 D N -0.469 119.937 120.400 0.010 0.000 2.117 112 D HA -0.116 4.523 4.640 -0.001 0.000 0.198 112 D C 1.869 178.131 176.300 -0.064 0.000 0.982 112 D CA 1.271 55.268 54.000 -0.005 0.000 0.828 112 D CB -0.435 40.385 40.800 0.032 0.000 0.967 112 D HN 0.359 nan 8.370 nan 0.000 0.464 113 L N 1.379 122.575 121.223 -0.045 0.000 2.042 113 L HA -0.144 4.195 4.340 -0.001 0.000 0.210 113 L C 2.122 178.955 176.870 -0.062 0.000 1.076 113 L CA 1.693 56.496 54.840 -0.061 0.000 0.749 113 L CB -0.247 41.788 42.059 -0.040 0.000 0.893 113 L HN -0.132 nan 8.230 nan 0.000 0.432 114 R N -0.641 119.840 120.500 -0.032 0.000 2.115 114 R HA -0.057 4.282 4.340 -0.001 0.000 0.230 114 R C 2.312 178.606 176.300 -0.010 0.000 1.111 114 R CA 1.638 57.730 56.100 -0.013 0.000 0.976 114 R CB -0.435 29.867 30.300 0.003 0.000 0.870 114 R HN 0.425 nan 8.270 nan 0.000 0.445 115 I N 0.535 121.093 120.570 -0.019 0.000 2.252 115 I HA -0.262 3.908 4.170 -0.001 0.000 0.245 115 I C 2.472 178.540 176.117 -0.082 0.000 1.102 115 I CA 1.332 62.635 61.300 0.003 0.000 1.385 115 I CB -0.185 37.853 38.000 0.064 0.000 1.064 115 I HN 0.122 nan 8.210 nan 0.000 0.414 116 R N 0.798 121.144 120.500 -0.258 0.000 2.096 116 R HA -0.149 4.190 4.340 -0.001 0.000 0.235 116 R C 2.257 178.537 176.300 -0.034 0.000 1.127 116 R CA 1.186 57.055 56.100 -0.385 0.000 0.968 116 R CB -0.240 29.682 30.300 -0.630 0.000 0.861 116 R HN 0.361 nan 8.270 nan 0.000 0.440 117 K N -0.334 120.049 120.400 -0.028 0.000 2.097 117 K HA -0.066 4.253 4.320 -0.001 0.000 0.206 117 K C 2.030 178.686 176.600 0.093 0.000 1.049 117 K CA 1.632 57.940 56.287 0.034 0.000 0.933 117 K CB -0.025 32.479 32.500 0.007 0.000 0.717 117 K HN 0.126 nan 8.250 nan 0.000 0.442 118 T N 1.209 115.806 114.554 0.071 0.000 2.812 118 T HA -0.098 4.251 4.350 -0.001 0.000 0.264 118 T C 1.770 176.531 174.700 0.101 0.000 1.042 118 T CA 0.911 63.060 62.100 0.082 0.000 1.140 118 T CB -0.036 68.875 68.868 0.071 0.000 0.870 118 T HN 0.140 nan 8.240 nan 0.000 0.445 119 Q N 0.438 120.312 119.800 0.124 0.000 2.167 119 Q HA -0.085 4.255 4.340 -0.001 0.000 0.202 119 Q C 2.100 178.167 176.000 0.111 0.000 0.970 119 Q CA 1.103 56.974 55.803 0.112 0.000 0.855 119 Q CB -0.536 28.287 28.738 0.142 0.000 0.911 119 Q HN 0.669 nan 8.270 nan 0.000 0.438 120 H N 0.608 119.730 119.070 0.087 0.000 2.357 120 H HA -0.051 4.504 4.556 -0.002 0.000 0.301 120 H C 1.919 177.277 175.328 0.050 0.000 1.082 120 H CA 1.816 57.903 56.048 0.065 0.000 1.342 120 H CB 0.476 30.285 29.762 0.078 0.000 1.389 120 H HN 0.276 nan 8.280 nan 0.000 0.511 121 S N -0.683 115.097 115.700 0.133 0.000 2.406 121 S HA -0.082 4.387 4.470 -0.001 0.000 0.228 121 S C 2.145 176.755 174.600 0.016 0.000 1.020 121 S CA 1.263 59.507 58.200 0.074 0.000 0.965 121 S CB -0.482 62.783 63.200 0.107 0.000 0.798 121 S HN 0.312 nan 8.310 nan 0.000 0.488 122 T N 2.992 117.559 114.554 0.021 0.000 2.732 122 T HA 0.189 4.538 4.350 -0.001 0.000 0.261 122 T C 1.727 176.422 174.700 -0.009 0.000 1.040 122 T CA 1.228 63.336 62.100 0.014 0.000 1.145 122 T CB -0.506 68.378 68.868 0.025 0.000 0.866 122 T HN 0.274 nan 8.240 nan 0.000 0.427 123 L N 0.888 122.084 121.223 -0.045 0.000 2.083 123 L HA -0.116 4.223 4.340 -0.001 0.000 0.209 123 L C 2.848 179.697 176.870 -0.036 0.000 1.083 123 L CA 0.981 55.782 54.840 -0.065 0.000 0.752 123 L CB -0.580 41.401 42.059 -0.130 0.000 0.899 123 L HN 0.241 nan 8.230 nan 0.000 0.433 124 S N -0.737 114.904 115.700 -0.099 0.000 2.368 124 S HA -0.181 4.288 4.470 -0.001 0.000 0.225 124 S C 2.089 176.726 174.600 0.061 0.000 1.030 124 S CA 0.980 59.165 58.200 -0.025 0.000 0.999 124 S CB -0.270 62.855 63.200 -0.124 0.000 0.844 124 S HN 0.318 nan 8.310 nan 0.000 0.459 125 R N 1.584 122.100 120.500 0.028 0.000 2.080 125 R HA -0.081 4.259 4.340 -0.001 0.000 0.236 125 R C 1.993 178.320 176.300 0.045 0.000 1.137 125 R CA 1.576 57.695 56.100 0.032 0.000 0.943 125 R CB -0.361 29.954 30.300 0.025 0.000 0.846 125 R HN 0.356 nan 8.270 nan 0.000 0.431 126 K N -0.583 119.852 120.400 0.057 0.000 2.103 126 K HA -0.172 4.148 4.320 -0.001 0.000 0.207 126 K C 2.015 178.692 176.600 0.129 0.000 1.048 126 K CA 1.564 57.893 56.287 0.071 0.000 0.930 126 K CB -0.360 32.175 32.500 0.058 0.000 0.716 126 K HN 0.109 nan 8.250 nan 0.000 0.444 127 F N 1.420 121.355 119.950 -0.026 0.000 2.113 127 F HA -0.156 4.370 4.527 -0.001 0.000 0.297 127 F C 1.903 177.700 175.800 -0.004 0.000 1.103 127 F CA 0.913 58.902 58.000 -0.018 0.000 1.248 127 F CB -0.442 38.539 39.000 -0.032 0.000 0.999 127 F HN -0.291 nan 8.300 nan 0.000 0.475 128 V N 0.720 120.575 119.914 -0.098 0.000 2.407 128 V HA -0.285 3.834 4.120 -0.001 0.000 0.248 128 V C 2.279 178.295 176.094 -0.129 0.000 1.055 128 V CA 2.235 64.418 62.300 -0.194 0.000 1.049 128 V CB -0.693 31.086 31.823 -0.074 0.000 0.662 128 V HN 0.350 nan 8.190 nan 0.000 0.455 129 E N -0.131 120.039 120.200 -0.050 0.000 2.051 129 E HA -0.182 4.167 4.350 -0.001 0.000 0.192 129 E C 2.259 178.843 176.600 -0.026 0.000 0.991 129 E CA 1.614 57.999 56.400 -0.025 0.000 0.799 129 E CB -0.264 29.438 29.700 0.004 0.000 0.748 129 E HN 0.476 nan 8.360 nan 0.000 0.449 130 V N 1.324 121.226 119.914 -0.020 0.000 2.343 130 V HA -0.257 3.863 4.120 -0.001 0.000 0.247 130 V C 2.285 178.368 176.094 -0.019 0.000 1.051 130 V CA 1.381 63.681 62.300 -0.000 0.000 1.036 130 V CB -0.344 31.503 31.823 0.040 0.000 0.654 130 V HN 0.315 nan 8.190 nan 0.000 0.451 131 M N -0.266 119.252 119.600 -0.137 0.000 2.229 131 M HA -0.083 4.397 4.480 -0.001 0.000 0.264 131 M C 2.347 178.635 176.300 -0.021 0.000 1.063 131 M CA 1.400 56.633 55.300 -0.113 0.000 1.114 131 M CB -1.447 30.928 32.600 -0.375 0.000 1.387 131 M HN 0.343 nan 8.290 nan 0.000 0.420 132 S N 0.252 115.917 115.700 -0.057 0.000 2.383 132 S HA -0.139 4.331 4.470 -0.001 0.000 0.227 132 S C 1.853 176.454 174.600 0.002 0.000 1.026 132 S CA 1.292 59.473 58.200 -0.031 0.000 0.981 132 S CB -0.102 63.076 63.200 -0.038 0.000 0.818 132 S HN 0.433 nan 8.310 nan 0.000 0.472 133 E N 0.689 120.903 120.200 0.024 0.000 2.106 133 E HA -0.147 4.202 4.350 -0.001 0.000 0.192 133 E C 1.727 178.378 176.600 0.085 0.000 0.984 133 E CA 1.097 57.524 56.400 0.045 0.000 0.806 133 E CB -0.438 29.291 29.700 0.049 0.000 0.750 133 E HN 0.589 nan 8.360 nan 0.000 0.458 134 Y N 1.125 121.412 120.300 -0.023 0.000 2.200 134 Y HA -0.124 4.425 4.550 -0.001 0.000 0.290 134 Y C 1.745 177.648 175.900 0.004 0.000 1.137 134 Y CA 1.963 60.056 58.100 -0.010 0.000 1.163 134 Y CB -0.454 37.991 38.460 -0.024 0.000 0.988 134 Y HN 0.089 nan 8.280 nan 0.000 0.518 135 N N 0.476 119.103 118.700 -0.122 0.000 2.166 135 N HA -0.163 4.576 4.740 -0.001 0.000 0.186 135 N C 1.966 177.391 175.510 -0.143 0.000 1.019 135 N CA 1.497 54.433 53.050 -0.190 0.000 0.856 135 N CB -0.683 37.755 38.487 -0.080 0.000 0.993 135 N HN 0.511 nan 8.380 nan 0.000 0.426 136 A N 0.257 123.032 122.820 -0.074 0.000 1.930 136 A HA -0.062 4.258 4.320 -0.001 0.000 0.217 136 A C 2.341 179.903 177.584 -0.036 0.000 1.175 136 A CA 1.651 53.662 52.037 -0.044 0.000 0.627 136 A CB -0.829 18.161 19.000 -0.016 0.000 0.815 136 A HN 0.272 nan 8.150 nan 0.000 0.443 137 T N -0.118 114.417 114.554 -0.033 0.000 2.777 137 T HA -0.124 4.225 4.350 -0.001 0.000 0.266 137 T C 2.092 176.795 174.700 0.006 0.000 1.040 137 T CA 1.451 63.564 62.100 0.022 0.000 1.141 137 T CB -0.192 68.722 68.868 0.076 0.000 0.868 137 T HN 0.407 nan 8.240 nan 0.000 0.444 138 Q N 1.027 120.750 119.800 -0.129 0.000 2.079 138 Q HA 0.024 4.363 4.340 -0.001 0.000 0.200 138 Q C 2.729 178.699 176.000 -0.050 0.000 0.974 138 Q CA 1.112 56.850 55.803 -0.108 0.000 0.840 138 Q CB -0.664 27.891 28.738 -0.305 0.000 0.898 138 Q HN 0.436 nan 8.270 nan 0.000 0.430 139 S N 1.351 117.008 115.700 -0.073 0.000 2.368 139 S HA -0.176 4.293 4.470 -0.001 0.000 0.225 139 S C 1.650 176.224 174.600 -0.043 0.000 1.030 139 S CA 1.529 59.696 58.200 -0.055 0.000 0.999 139 S CB -0.299 62.869 63.200 -0.053 0.000 0.844 139 S HN 0.467 nan 8.310 nan 0.000 0.459 140 D N -0.207 120.177 120.400 -0.026 0.000 2.117 140 D HA -0.161 4.479 4.640 -0.001 0.000 0.198 140 D C 1.802 178.085 176.300 -0.028 0.000 0.982 140 D CA 0.926 54.916 54.000 -0.018 0.000 0.828 140 D CB -0.162 40.643 40.800 0.008 0.000 0.967 140 D HN 0.421 nan 8.370 nan 0.000 0.464 141 Y N 1.217 121.400 120.300 -0.196 0.000 2.163 141 Y HA -0.041 4.508 4.550 -0.001 0.000 0.288 141 Y C 2.190 177.957 175.900 -0.223 0.000 1.136 141 Y CA 1.570 59.474 58.100 -0.326 0.000 1.147 141 Y CB -0.180 37.814 38.460 -0.777 0.000 0.987 141 Y HN -0.145 nan 8.280 nan 0.000 0.509 142 R N 0.147 120.532 120.500 -0.191 0.000 2.105 142 R HA -0.223 4.116 4.340 -0.001 0.000 0.239 142 R C 2.303 178.477 176.300 -0.211 0.000 1.135 142 R CA 1.757 57.726 56.100 -0.219 0.000 0.967 142 R CB -0.377 29.867 30.300 -0.093 0.000 0.861 142 R HN 0.534 nan 8.270 nan 0.000 0.442 143 E N 0.860 120.968 120.200 -0.154 0.000 2.072 143 E HA -0.184 4.165 4.350 -0.001 0.000 0.191 143 E C 1.934 178.446 176.600 -0.147 0.000 0.985 143 E CA 1.047 57.374 56.400 -0.121 0.000 0.801 143 E CB 0.150 29.802 29.700 -0.080 0.000 0.750 143 E HN 0.253 nan 8.360 nan 0.000 0.452 144 R N -0.407 119.980 120.500 -0.188 0.000 2.115 144 R HA -0.041 4.298 4.340 -0.001 0.000 0.226 144 R C 2.506 178.661 176.300 -0.242 0.000 1.100 144 R CA 1.197 57.186 56.100 -0.184 0.000 0.980 144 R CB -0.242 29.965 30.300 -0.155 0.000 0.875 144 R HN 0.303 nan 8.270 nan 0.000 0.445 145 C N 0.537 119.605 119.300 -0.388 0.000 2.450 145 C HA -0.012 4.447 4.460 -0.001 0.000 0.279 145 C C 2.532 177.399 174.990 -0.206 0.000 1.335 145 C CA 0.387 59.190 59.018 -0.359 0.000 1.749 145 C CB -0.454 26.977 27.740 -0.516 0.000 1.963 145 C HN 0.459 nan 8.230 nan 0.000 0.501 146 K N 0.942 121.235 120.400 -0.178 0.000 2.007 146 K HA -0.059 4.260 4.320 -0.001 0.000 0.206 146 K C 2.020 178.564 176.600 -0.092 0.000 1.047 146 K CA 1.548 57.765 56.287 -0.115 0.000 0.937 146 K CB -0.594 31.846 32.500 -0.099 0.000 0.718 146 K HN 0.450 nan 8.250 nan 0.000 0.438 147 G N 1.629 110.374 108.800 -0.093 0.000 2.615 147 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.213 147 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.213 147 G C 0.569 175.430 174.900 -0.064 0.000 1.135 147 G CA 0.173 45.231 45.100 -0.069 0.000 0.772 147 G HN 0.200 nan 8.290 nan 0.000 0.542 148 R N -1.131 119.322 120.500 -0.077 0.000 2.700 148 R HA 0.628 4.967 4.340 -0.001 0.000 0.253 148 R C 0.702 176.973 176.300 -0.048 0.000 1.091 148 R CA -0.741 55.321 56.100 -0.064 0.000 1.104 148 R CB 0.812 31.064 30.300 -0.079 0.000 1.202 148 R HN 0.174 nan 8.270 nan 0.000 0.532 149 I N 0.000 120.547 120.570 -0.038 0.000 2.984 149 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 149 I CA 0.000 61.284 61.300 -0.027 0.000 1.566 149 I CB 0.000 37.985 38.000 -0.025 0.000 1.214 149 I HN 0.000 nan 8.210 nan 0.000 0.494