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 2rjx_1_B DATA FIRST_RESID 13 DATA SEQUENCE LETFPLDVLV NTAAEDLPRG VDPSRKENHL SDEDFKAVFG MTRSAFANLP DATA SEQUENCE LWKQQNLKKE KGLF 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 13 L HA 0.000 nan 4.340 nan 0.000 0.249 13 L C 0.000 176.872 176.870 0.003 0.000 1.165 13 L CA 0.000 54.858 54.840 0.030 0.000 0.813 13 L CB 0.000 42.033 42.059 -0.044 0.000 0.961 14 E N 2.138 122.374 120.200 0.059 0.000 2.212 14 E HA 0.711 5.061 4.350 -0.000 0.000 0.270 14 E C -0.164 176.290 176.600 -0.243 0.000 0.956 14 E CA -0.453 55.853 56.400 -0.156 0.000 0.825 14 E CB 2.313 31.844 29.700 -0.282 0.000 1.167 14 E HN 0.616 nan 8.360 nan 0.000 0.400 15 T N -1.146 113.138 114.554 -0.451 0.000 2.888 15 T HA 0.764 5.114 4.350 -0.000 0.000 0.284 15 T C -0.386 173.942 174.700 -0.621 0.000 1.017 15 T CA -0.648 61.264 62.100 -0.312 0.000 1.022 15 T CB 0.520 69.323 68.868 -0.110 0.000 1.013 15 T HN 0.251 nan 8.240 nan 0.000 0.465 16 F N 0.152 120.152 119.950 0.083 0.000 2.603 16 F HA 0.641 5.168 4.527 -0.000 0.000 0.317 16 F C -2.562 173.261 175.800 0.038 0.000 1.066 16 F CA -2.749 55.279 58.000 0.047 0.000 0.941 16 F CB 1.239 40.257 39.000 0.030 0.000 1.291 16 F HN 0.366 nan 8.300 nan 0.000 0.472 17 P HA 0.080 nan 4.420 nan 0.000 0.272 17 P C 0.755 178.115 177.300 0.101 0.000 1.230 17 P CA -0.251 62.917 63.100 0.115 0.000 0.788 17 P CB 0.710 32.460 31.700 0.083 0.000 0.949 18 L N 2.531 123.784 121.223 0.048 0.000 2.043 18 L HA -0.243 4.097 4.340 -0.000 0.000 0.212 18 L C 1.784 178.658 176.870 0.007 0.000 1.075 18 L CA 2.185 57.033 54.840 0.013 0.000 0.752 18 L CB -1.264 40.774 42.059 -0.036 0.000 0.891 18 L HN 0.403 nan 8.230 nan 0.000 0.432 19 D N -1.283 119.122 120.400 0.009 0.000 2.190 19 D HA -0.199 4.441 4.640 -0.000 0.000 0.200 19 D C 1.919 178.214 176.300 -0.008 0.000 0.992 19 D CA 1.574 55.573 54.000 -0.001 0.000 0.854 19 D CB -0.038 40.765 40.800 0.005 0.000 0.936 19 D HN 0.267 nan 8.370 nan 0.000 0.462 20 V N -0.170 119.746 119.914 0.003 0.000 2.719 20 V HA -0.065 4.055 4.120 -0.000 0.000 0.252 20 V C 2.185 178.220 176.094 -0.098 0.000 1.065 20 V CA 1.060 63.330 62.300 -0.050 0.000 1.086 20 V CB -0.145 31.654 31.823 -0.040 0.000 0.700 20 V HN 0.317 nan 8.190 nan 0.000 0.467 21 L N -1.300 119.895 121.223 -0.046 0.000 2.537 21 L HA 0.284 4.624 4.340 -0.000 0.000 0.224 21 L C 1.008 177.863 176.870 -0.025 0.000 1.065 21 L CA 0.146 54.957 54.840 -0.047 0.000 0.860 21 L CB 0.407 42.474 42.059 0.015 0.000 1.086 21 L HN 0.137 nan 8.230 nan 0.000 0.482 22 V N 2.256 122.159 119.914 -0.018 0.000 2.655 22 V HA 0.067 4.187 4.120 -0.000 0.000 0.300 22 V C 0.202 176.289 176.094 -0.013 0.000 1.044 22 V CA -0.247 62.044 62.300 -0.015 0.000 1.095 22 V CB 0.246 32.052 31.823 -0.028 0.000 0.952 22 V HN 0.684 nan 8.190 nan 0.000 0.485 23 N N 3.502 122.203 118.700 0.001 0.000 2.699 23 N HA -0.157 4.583 4.740 -0.000 0.000 0.256 23 N C -0.103 175.402 175.510 -0.008 0.000 0.993 23 N CA 1.449 54.501 53.050 0.004 0.000 0.759 23 N CB -1.233 37.254 38.487 -0.001 0.000 0.906 23 N HN 0.828 nan 8.380 nan 0.000 0.541 24 T N -0.223 114.322 114.554 -0.014 0.000 2.807 24 T HA 0.652 5.002 4.350 -0.000 0.000 0.279 24 T C 0.586 175.269 174.700 -0.029 0.000 0.993 24 T CA -0.344 61.737 62.100 -0.032 0.000 0.970 24 T CB 1.967 70.799 68.868 -0.059 0.000 0.950 24 T HN 0.395 nan 8.240 nan 0.000 0.441 25 A N 2.087 124.890 122.820 -0.028 0.000 2.445 25 A HA 0.605 4.925 4.320 -0.000 0.000 0.242 25 A C 1.752 179.313 177.584 -0.038 0.000 1.075 25 A CA 0.090 52.113 52.037 -0.024 0.000 0.777 25 A CB -0.236 18.752 19.000 -0.020 0.000 1.013 25 A HN 1.085 nan 8.150 nan 0.000 0.493 26 A N 0.933 123.734 122.820 -0.033 0.000 1.917 26 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 26 A C 1.807 179.361 177.584 -0.050 0.000 1.182 26 A CA 2.045 54.056 52.037 -0.043 0.000 0.633 26 A CB -0.725 18.256 19.000 -0.032 0.000 0.819 26 A HN 1.007 nan 8.150 nan 0.000 0.448 27 E N -1.137 119.039 120.200 -0.040 0.000 2.482 27 E HA -0.104 4.246 4.350 -0.000 0.000 0.196 27 E C 0.028 176.596 176.600 -0.052 0.000 1.047 27 E CA 0.985 57.360 56.400 -0.041 0.000 0.869 27 E CB -0.120 29.563 29.700 -0.029 0.000 0.836 27 E HN 0.484 nan 8.360 nan 0.000 0.520 28 D N 0.699 121.063 120.400 -0.061 0.000 2.398 28 D HA 0.188 4.828 4.640 -0.000 0.000 0.210 28 D C 0.358 176.591 176.300 -0.112 0.000 1.094 28 D CA -0.066 53.890 54.000 -0.073 0.000 0.839 28 D CB 0.439 41.204 40.800 -0.059 0.000 0.963 28 D HN 0.182 nan 8.370 nan 0.000 0.506 29 L N 1.265 122.410 121.223 -0.130 0.000 2.466 29 L HA 0.257 4.596 4.340 -0.000 0.000 0.257 29 L C -1.792 174.931 176.870 -0.245 0.000 1.189 29 L CA -1.550 53.170 54.840 -0.201 0.000 0.813 29 L CB -0.074 41.871 42.059 -0.189 0.000 1.118 29 L HN -0.274 nan 8.230 nan 0.000 0.471 30 P HA 0.066 nan 4.420 nan 0.000 0.269 30 P C -0.717 176.447 177.300 -0.227 0.000 1.215 30 P CA -0.432 62.423 63.100 -0.408 0.000 0.780 30 P CB 0.404 31.517 31.700 -0.977 0.000 0.898 31 R N 1.464 121.904 120.500 -0.100 0.000 2.640 31 R HA 0.225 4.565 4.340 -0.000 0.000 0.270 31 R C 1.004 177.300 176.300 -0.007 0.000 1.024 31 R CA 1.163 57.241 56.100 -0.037 0.000 1.085 31 R CB -0.738 29.565 30.300 0.006 0.000 0.963 31 R HN 0.813 nan 8.270 nan 0.000 0.426 32 G N 2.103 110.900 108.800 -0.005 0.000 2.159 32 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.256 32 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.256 32 G C -0.177 174.727 174.900 0.008 0.000 0.977 32 G CA 0.160 45.282 45.100 0.036 0.000 0.652 32 G HN 0.514 nan 8.290 nan 0.000 0.531 33 V N 1.353 121.183 119.914 -0.141 0.000 2.465 33 V HA 0.445 4.565 4.120 -0.000 0.000 0.279 33 V C 0.269 176.318 176.094 -0.075 0.000 1.045 33 V CA -0.556 61.552 62.300 -0.320 0.000 0.938 33 V CB 1.792 33.312 31.823 -0.506 0.000 0.986 33 V HN 0.347 nan 8.190 nan 0.000 0.467 34 D N 7.703 128.160 120.400 0.096 0.000 2.336 34 D HA 0.194 4.834 4.640 -0.000 0.000 0.249 34 D C -1.175 175.143 176.300 0.030 0.000 1.213 34 D CA -2.036 52.011 54.000 0.078 0.000 0.870 34 D CB 1.871 42.747 40.800 0.126 0.000 1.076 34 D HN 0.261 nan 8.370 nan 0.000 0.483 35 P HA -0.137 nan 4.420 nan 0.000 0.222 35 P C 0.913 178.159 177.300 -0.091 0.000 1.147 35 P CA 0.707 63.773 63.100 -0.057 0.000 0.790 35 P CB 0.158 31.817 31.700 -0.068 0.000 0.780 36 S N -1.548 114.099 115.700 -0.087 0.000 2.593 36 S HA 0.122 4.592 4.470 -0.000 0.000 0.217 36 S C 1.231 175.791 174.600 -0.068 0.000 0.966 36 S CA -0.211 57.897 58.200 -0.154 0.000 0.914 36 S CB -0.316 62.813 63.200 -0.118 0.000 0.776 36 S HN -0.038 nan 8.310 nan 0.000 0.523 37 R N 0.740 121.253 120.500 0.022 0.000 2.711 37 R HA 0.343 4.683 4.340 -0.000 0.000 0.350 37 R C 0.183 176.588 176.300 0.176 0.000 1.146 37 R CA -0.149 56.004 56.100 0.089 0.000 1.190 37 R CB 0.036 30.385 30.300 0.082 0.000 1.312 37 R HN 0.355 nan 8.270 nan 0.000 0.635 38 K N 1.120 121.611 120.400 0.152 0.000 2.152 38 K HA -0.192 4.128 4.320 -0.000 0.000 0.206 38 K C 1.693 178.445 176.600 0.254 0.000 1.048 38 K CA 1.672 58.083 56.287 0.206 0.000 0.933 38 K CB 0.271 32.838 32.500 0.112 0.000 0.721 38 K HN 0.274 nan 8.250 nan 0.000 0.447 39 E N 1.113 121.445 120.200 0.220 0.000 2.265 39 E HA -0.202 4.148 4.350 -0.000 0.000 0.196 39 E C 0.977 177.721 176.600 0.240 0.000 0.996 39 E CA 1.148 57.709 56.400 0.268 0.000 0.832 39 E CB -0.255 29.571 29.700 0.210 0.000 0.756 39 E HN 0.202 nan 8.360 nan 0.000 0.491 40 N N 0.700 119.471 118.700 0.119 0.000 2.459 40 N HA -0.074 4.666 4.740 -0.000 0.000 0.181 40 N C 0.679 176.085 175.510 -0.172 0.000 1.046 40 N CA 0.693 53.705 53.050 -0.062 0.000 0.904 40 N CB -0.218 38.175 38.487 -0.158 0.000 0.964 40 N HN 0.402 nan 8.380 nan 0.000 0.444 41 H N -0.454 118.702 119.070 0.143 0.000 2.507 41 H HA 0.256 4.812 4.556 0.000 0.000 0.294 41 H C -0.081 175.353 175.328 0.176 0.000 1.064 41 H CA -0.067 56.087 56.048 0.178 0.000 1.138 41 H CB 0.615 30.563 29.762 0.310 0.000 1.515 41 H HN 0.062 nan 8.280 nan 0.000 0.547 42 L N 1.511 122.863 121.223 0.215 0.000 2.325 42 L HA 0.214 4.554 4.340 -0.000 0.000 0.278 42 L C 0.779 177.727 176.870 0.131 0.000 1.023 42 L CA -0.800 54.159 54.840 0.198 0.000 0.811 42 L CB 1.802 44.020 42.059 0.266 0.000 1.249 42 L HN 0.141 nan 8.230 nan 0.000 0.431 43 S N -0.158 115.596 115.700 0.090 0.000 2.589 43 S HA 0.045 4.515 4.470 -0.000 0.000 0.265 43 S C 0.521 175.170 174.600 0.082 0.000 1.342 43 S CA -0.627 57.601 58.200 0.047 0.000 1.005 43 S CB 0.944 64.160 63.200 0.026 0.000 0.909 43 S HN 0.599 nan 8.310 nan 0.000 0.555 44 D N 1.292 121.712 120.400 0.034 0.000 2.149 44 D HA -0.084 4.556 4.640 -0.000 0.000 0.198 44 D C 1.842 178.207 176.300 0.109 0.000 0.990 44 D CA 1.732 55.757 54.000 0.040 0.000 0.839 44 D CB -0.406 40.387 40.800 -0.010 0.000 0.948 44 D HN 0.752 nan 8.370 nan 0.000 0.460 45 E N 0.690 120.934 120.200 0.074 0.000 2.031 45 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 45 E C 1.667 178.318 176.600 0.085 0.000 0.994 45 E CA 1.128 57.570 56.400 0.069 0.000 0.800 45 E CB -0.200 29.523 29.700 0.038 0.000 0.752 45 E HN 0.230 nan 8.360 nan 0.000 0.447 46 D N -0.315 120.136 120.400 0.085 0.000 2.178 46 D HA -0.119 4.521 4.640 -0.000 0.000 0.202 46 D C 1.607 177.953 176.300 0.076 0.000 0.974 46 D CA 0.546 54.582 54.000 0.060 0.000 0.841 46 D CB -0.275 40.558 40.800 0.056 0.000 0.953 46 D HN 0.112 nan 8.370 nan 0.000 0.478 47 F N 1.634 121.600 119.950 0.026 0.000 2.102 47 F HA -0.143 4.384 4.527 -0.000 0.000 0.298 47 F C 2.241 178.110 175.800 0.114 0.000 1.105 47 F CA 1.381 59.437 58.000 0.094 0.000 1.239 47 F CB 0.132 39.179 39.000 0.079 0.000 0.991 47 F HN -0.226 nan 8.300 nan 0.000 0.474 48 K N 0.230 120.837 120.400 0.346 0.000 2.097 48 K HA -0.138 4.182 4.320 -0.000 0.000 0.206 48 K C 2.128 178.773 176.600 0.076 0.000 1.049 48 K CA 1.076 57.503 56.287 0.234 0.000 0.933 48 K CB -0.355 32.254 32.500 0.182 0.000 0.717 48 K HN 0.335 nan 8.250 nan 0.000 0.442 49 A N 0.354 123.190 122.820 0.026 0.000 2.015 49 A HA -0.068 4.251 4.320 -0.000 0.000 0.219 49 A C 2.023 179.537 177.584 -0.116 0.000 1.163 49 A CA 1.323 53.342 52.037 -0.030 0.000 0.646 49 A CB -0.124 18.861 19.000 -0.024 0.000 0.806 49 A HN 0.175 nan 8.150 nan 0.000 0.448 50 V N -2.357 117.414 119.914 -0.238 0.000 2.575 50 V HA 0.015 4.135 4.120 -0.000 0.000 0.242 50 V C 1.847 177.608 176.094 -0.556 0.000 1.045 50 V CA 1.145 63.167 62.300 -0.463 0.000 1.065 50 V CB -0.666 30.717 31.823 -0.733 0.000 0.717 50 V HN 0.513 nan 8.190 nan 0.000 0.467 51 F N 0.870 120.644 119.950 -0.293 0.000 2.754 51 F HA 0.442 4.969 4.527 -0.000 0.000 0.297 51 F C 1.966 177.732 175.800 -0.057 0.000 1.122 51 F CA 0.601 58.461 58.000 -0.233 0.000 1.400 51 F CB -0.419 38.280 39.000 -0.502 0.000 1.117 51 F HN 0.269 nan 8.300 nan 0.000 0.587 52 G N 1.489 110.353 108.800 0.106 0.000 2.160 52 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.251 52 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.251 52 G C 0.130 175.122 174.900 0.152 0.000 1.008 52 G CA 0.635 45.798 45.100 0.105 0.000 0.724 52 G HN 0.432 nan 8.290 nan 0.000 0.514 53 M N -2.140 117.597 119.600 0.229 0.000 2.833 53 M HA 0.684 5.164 4.480 -0.000 0.000 0.270 53 M C 0.045 176.557 176.300 0.354 0.000 1.209 53 M CA -0.353 55.094 55.300 0.245 0.000 0.826 53 M CB 0.971 33.718 32.600 0.245 0.000 1.657 53 M HN 0.644 nan 8.290 nan 0.000 0.492 54 T N -1.516 113.185 114.554 0.244 0.000 2.788 54 T HA 0.381 4.731 4.350 -0.000 0.000 0.280 54 T C 0.803 175.553 174.700 0.082 0.000 0.984 54 T CA -0.364 61.833 62.100 0.162 0.000 0.972 54 T CB 1.524 70.422 68.868 0.050 0.000 1.039 54 T HN 0.918 nan 8.240 nan 0.000 0.530 55 R N 0.125 120.423 120.500 -0.337 0.000 2.096 55 R HA -0.104 4.236 4.340 -0.000 0.000 0.235 55 R C 2.653 178.855 176.300 -0.164 0.000 1.127 55 R CA 1.750 57.469 56.100 -0.634 0.000 0.968 55 R CB -0.606 29.249 30.300 -0.742 0.000 0.861 55 R HN 0.868 nan 8.270 nan 0.000 0.440 56 S N -0.041 115.602 115.700 -0.095 0.000 2.383 56 S HA -0.069 4.401 4.470 -0.000 0.000 0.227 56 S C 2.142 176.750 174.600 0.013 0.000 1.026 56 S CA 0.851 59.029 58.200 -0.037 0.000 0.981 56 S CB -0.215 62.964 63.200 -0.035 0.000 0.818 56 S HN 0.414 nan 8.310 nan 0.000 0.472 57 A N 1.406 124.257 122.820 0.053 0.000 1.873 57 A HA 0.092 4.412 4.320 -0.000 0.000 0.215 57 A C 1.968 179.607 177.584 0.093 0.000 1.186 57 A CA 1.345 53.424 52.037 0.070 0.000 0.616 57 A CB -1.168 17.894 19.000 0.103 0.000 0.823 57 A HN 0.527 nan 8.150 nan 0.000 0.442 58 F N 1.115 121.069 119.950 0.007 0.000 2.161 58 F HA -0.124 4.402 4.527 -0.000 0.000 0.300 58 F C 2.410 178.168 175.800 -0.070 0.000 1.089 58 F CA 1.209 59.198 58.000 -0.017 0.000 1.282 58 F CB -0.198 38.866 39.000 0.106 0.000 1.010 58 F HN 0.237 nan 8.300 nan 0.000 0.485 59 A N -0.181 122.686 122.820 0.079 0.000 2.121 59 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 59 A C 1.745 179.268 177.584 -0.102 0.000 1.154 59 A CA 1.597 53.621 52.037 -0.021 0.000 0.679 59 A CB -0.670 18.331 19.000 0.002 0.000 0.795 59 A HN 0.487 nan 8.150 nan 0.000 0.458 60 N N -0.337 118.301 118.700 -0.103 0.000 2.336 60 N HA 0.165 4.905 4.740 -0.000 0.000 0.189 60 N C 0.161 175.568 175.510 -0.171 0.000 1.113 60 N CA 0.124 53.109 53.050 -0.108 0.000 0.858 60 N CB 0.001 38.450 38.487 -0.064 0.000 0.970 60 N HN 0.439 nan 8.380 nan 0.000 0.471 61 L N 1.671 122.726 121.223 -0.281 0.000 2.436 61 L HA 0.257 4.597 4.340 -0.000 0.000 0.265 61 L C -1.925 174.703 176.870 -0.403 0.000 1.168 61 L CA -1.522 53.087 54.840 -0.384 0.000 0.815 61 L CB 0.049 41.762 42.059 -0.577 0.000 1.109 61 L HN -0.224 nan 8.230 nan 0.000 0.462 62 P HA -0.014 nan 4.420 nan 0.000 0.272 62 P C 0.431 177.426 177.300 -0.509 0.000 1.223 62 P CA -0.424 62.421 63.100 -0.426 0.000 0.784 62 P CB 0.651 32.030 31.700 -0.535 0.000 0.923 63 L N 4.103 125.176 121.223 -0.251 0.000 2.013 63 L HA -0.155 4.184 4.340 -0.000 0.000 0.212 63 L C 2.002 178.785 176.870 -0.145 0.000 1.073 63 L CA 1.788 56.534 54.840 -0.156 0.000 0.753 63 L CB -1.511 40.546 42.059 -0.003 0.000 0.890 63 L HN 0.598 nan 8.230 nan 0.000 0.432 64 W N -0.357 120.915 121.300 -0.047 0.000 2.350 64 W HA -0.266 4.394 4.660 -0.000 0.000 0.289 64 W C 2.016 178.497 176.519 -0.063 0.000 1.215 64 W CA 1.249 58.566 57.345 -0.047 0.000 1.236 64 W CB -1.012 28.424 29.460 -0.041 0.000 1.130 64 W HN 0.212 nan 8.180 nan 0.000 0.541 65 K N 1.051 120.832 120.400 -1.032 0.000 2.103 65 K HA -0.128 4.192 4.320 -0.000 0.000 0.204 65 K C 2.331 178.665 176.600 -0.443 0.000 1.052 65 K CA 1.868 57.611 56.287 -0.908 0.000 0.945 65 K CB -0.661 31.049 32.500 -1.317 0.000 0.722 65 K HN 0.227 nan 8.250 nan 0.000 0.443 66 Q N 0.053 119.549 119.800 -0.506 0.000 2.050 66 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 66 Q C 2.224 178.221 176.000 -0.006 0.000 0.980 66 Q CA 1.866 57.381 55.803 -0.480 0.000 0.840 66 Q CB -0.116 28.287 28.738 -0.558 0.000 0.898 66 Q HN 0.467 nan 8.270 nan 0.000 0.424 67 Q N 0.188 120.002 119.800 0.022 0.000 2.079 67 Q HA -0.135 4.205 4.340 -0.000 0.000 0.200 67 Q C 1.832 177.819 176.000 -0.022 0.000 0.974 67 Q CA 1.040 56.900 55.803 0.095 0.000 0.840 67 Q CB -0.069 28.695 28.738 0.043 0.000 0.898 67 Q HN 0.348 nan 8.270 nan 0.000 0.430 68 N N 0.767 119.470 118.700 0.005 0.000 2.120 68 N HA -0.105 4.635 4.740 -0.000 0.000 0.188 68 N C 1.786 177.347 175.510 0.084 0.000 1.024 68 N CA 0.949 54.018 53.050 0.031 0.000 0.852 68 N CB -0.226 38.336 38.487 0.125 0.000 1.003 68 N HN 0.189 nan 8.380 nan 0.000 0.424 69 L N 0.890 122.193 121.223 0.133 0.000 2.083 69 L HA -0.126 4.214 4.340 -0.000 0.000 0.209 69 L C 2.163 179.247 176.870 0.356 0.000 1.083 69 L CA 1.147 56.139 54.840 0.254 0.000 0.752 69 L CB -0.239 42.036 42.059 0.359 0.000 0.899 69 L HN 0.146 nan 8.230 nan 0.000 0.433 70 K N 0.190 120.830 120.400 0.400 0.000 2.026 70 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 70 K C 2.142 178.910 176.600 0.279 0.000 1.048 70 K CA 1.400 57.948 56.287 0.435 0.000 0.929 70 K CB -0.055 32.758 32.500 0.520 0.000 0.713 70 K HN 0.236 nan 8.250 nan 0.000 0.439 71 K N 0.986 121.487 120.400 0.168 0.000 2.057 71 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 71 K C 1.998 178.640 176.600 0.071 0.000 1.049 71 K CA 1.562 57.895 56.287 0.078 0.000 0.931 71 K CB -0.046 32.394 32.500 -0.099 0.000 0.714 71 K HN 0.211 nan 8.250 nan 0.000 0.440 72 E N 0.533 120.775 120.200 0.070 0.000 2.153 72 E HA -0.126 4.224 4.350 -0.000 0.000 0.194 72 E C 1.232 177.848 176.600 0.027 0.000 0.988 72 E CA 0.840 57.269 56.400 0.047 0.000 0.811 72 E CB 0.223 29.957 29.700 0.057 0.000 0.746 72 E HN 0.097 nan 8.360 nan 0.000 0.466 73 K N -0.584 119.836 120.400 0.033 0.000 2.387 73 K HA 0.124 4.444 4.320 -0.000 0.000 0.198 73 K C 0.841 177.428 176.600 -0.022 0.000 1.022 73 K CA 0.596 56.853 56.287 -0.050 0.000 1.128 73 K CB 1.060 33.442 32.500 -0.196 0.000 0.853 73 K HN 0.229 nan 8.250 nan 0.000 0.523 74 G N 1.735 110.559 108.800 0.040 0.000 2.160 74 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.251 74 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.251 74 G C 0.439 175.385 174.900 0.077 0.000 1.008 74 G CA 0.215 45.346 45.100 0.052 0.000 0.724 74 G HN 0.359 nan 8.290 nan 0.000 0.514 75 L N -1.010 120.290 121.223 0.129 0.000 2.910 75 L HA 0.482 4.822 4.340 -0.000 0.000 0.252 75 L C 1.102 178.109 176.870 0.229 0.000 1.195 75 L CA -0.707 54.224 54.840 0.153 0.000 1.003 75 L CB 0.029 42.183 42.059 0.159 0.000 1.328 75 L HN 0.230 nan 8.230 nan 0.000 0.540 76 F N 0.000 120.005 119.950 0.091 0.000 2.286 76 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 76 F CA 0.000 58.056 58.000 0.094 0.000 1.383 76 F CB 0.000 39.052 39.000 0.087 0.000 1.145 76 F HN 0.000 nan 8.300 nan 0.000 0.574