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 2hue_1_B DATA FIRST_RESID 60 DATA SEQUENCE ALIRKLPFQR LVREIAQDFK TDLRFQSSAV MALQEASEAY LVALFEDTNL DATA SEQUENCE CAIHAKRVTI MPKDIQLARR IRGER 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 60 A HA 0.000 nan 4.320 nan 0.000 0.000 60 A C 0.000 177.565 177.584 -0.031 0.000 0.000 60 A CA 0.000 52.016 52.037 -0.035 0.000 0.000 60 A CB 0.000 18.984 19.000 -0.027 0.000 0.000 61 L N 1.226 122.429 121.223 -0.033 0.000 2.341 61 L HA 0.358 4.698 4.340 0.000 0.000 0.214 61 L C 0.679 177.536 176.870 -0.022 0.000 1.115 61 L CA 1.333 56.160 54.840 -0.021 0.000 0.820 61 L CB -0.910 41.143 42.059 -0.010 0.000 0.944 61 L HN 0.418 nan 8.230 nan 0.000 0.452 62 I N -0.020 120.519 120.570 -0.051 0.000 2.437 62 I HA 0.229 4.399 4.170 0.000 0.000 0.298 62 I C 0.658 176.748 176.117 -0.045 0.000 0.984 62 I CA -0.628 60.639 61.300 -0.054 0.000 1.214 62 I CB 1.885 39.796 38.000 -0.148 0.000 1.365 62 I HN -0.015 nan 8.210 nan 0.000 0.469 63 R N 3.852 124.354 120.500 0.003 0.000 2.441 63 R HA 0.109 4.449 4.340 0.000 0.000 0.284 63 R C 1.003 177.329 176.300 0.043 0.000 1.070 63 R CA -0.305 55.805 56.100 0.017 0.000 1.047 63 R CB 1.019 31.337 30.300 0.029 0.000 1.016 63 R HN 0.567 nan 8.270 nan 0.000 0.477 64 K N 3.791 124.213 120.400 0.038 0.000 2.076 64 K HA -0.032 4.288 4.320 0.000 0.000 0.204 64 K C 1.351 178.023 176.600 0.119 0.000 1.051 64 K CA 1.433 57.765 56.287 0.075 0.000 0.949 64 K CB -0.085 32.441 32.500 0.043 0.000 0.726 64 K HN 0.666 nan 8.250 nan 0.000 0.443 65 L N 0.689 121.957 121.223 0.075 0.000 2.046 65 L HA -0.061 4.279 4.340 0.000 0.000 0.208 65 L C -0.699 176.206 176.870 0.059 0.000 1.077 65 L CA 1.072 55.949 54.840 0.061 0.000 0.747 65 L CB -1.160 40.920 42.059 0.036 0.000 0.896 65 L HN 0.227 nan 8.230 nan 0.000 0.432 66 P HA -0.195 nan 4.420 nan 0.000 0.218 66 P C 1.539 178.871 177.300 0.054 0.000 1.149 66 P CA 1.221 64.350 63.100 0.049 0.000 0.817 66 P CB -0.040 31.695 31.700 0.058 0.000 0.785 67 F N 0.946 120.883 119.950 -0.022 0.000 2.102 67 F HA -0.197 4.330 4.527 0.000 0.000 0.298 67 F C 2.494 178.255 175.800 -0.064 0.000 1.105 67 F CA 1.656 59.636 58.000 -0.033 0.000 1.239 67 F CB -0.677 38.310 39.000 -0.023 0.000 0.991 67 F HN -0.140 nan 8.300 nan 0.000 0.474 68 Q N 0.107 119.937 119.800 0.050 0.000 2.135 68 Q HA -0.286 4.054 4.340 0.000 0.000 0.204 68 Q C 2.360 178.256 176.000 -0.174 0.000 0.981 68 Q CA 1.827 57.581 55.803 -0.081 0.000 0.856 68 Q CB -0.231 28.515 28.738 0.014 0.000 0.902 68 Q HN 0.365 nan 8.270 nan 0.000 0.425 69 R N -0.061 120.370 120.500 -0.114 0.000 2.075 69 R HA -0.137 4.203 4.340 0.000 0.000 0.232 69 R C 2.238 178.439 176.300 -0.166 0.000 1.126 69 R CA 1.216 57.250 56.100 -0.111 0.000 0.963 69 R CB -0.501 29.763 30.300 -0.060 0.000 0.858 69 R HN 0.374 nan 8.270 nan 0.000 0.435 70 L N -0.039 121.053 121.223 -0.218 0.000 2.042 70 L HA -0.140 4.200 4.340 0.000 0.000 0.210 70 L C 1.941 178.621 176.870 -0.317 0.000 1.076 70 L CA 1.654 56.344 54.840 -0.249 0.000 0.749 70 L CB -0.557 41.334 42.059 -0.281 0.000 0.893 70 L HN 0.060 nan 8.230 nan 0.000 0.432 71 V N 0.035 119.658 119.914 -0.485 0.000 2.287 71 V HA -0.321 3.799 4.120 0.000 0.000 0.248 71 V C 2.747 178.615 176.094 -0.378 0.000 1.053 71 V CA 2.228 64.213 62.300 -0.525 0.000 1.027 71 V CB -0.660 30.722 31.823 -0.735 0.000 0.646 71 V HN 0.478 nan 8.190 nan 0.000 0.447 72 R N -0.341 119.976 120.500 -0.304 0.000 2.091 72 R HA -0.163 4.177 4.340 0.000 0.000 0.238 72 R C 2.337 178.597 176.300 -0.066 0.000 1.136 72 R CA 1.521 57.542 56.100 -0.132 0.000 0.959 72 R CB -0.345 29.906 30.300 -0.082 0.000 0.856 72 R HN 0.525 nan 8.270 nan 0.000 0.437 73 E N 0.693 120.835 120.200 -0.097 0.000 2.072 73 E HA -0.144 4.206 4.350 0.000 0.000 0.191 73 E C 2.106 178.654 176.600 -0.087 0.000 0.985 73 E CA 1.003 57.355 56.400 -0.080 0.000 0.801 73 E CB -0.141 29.508 29.700 -0.086 0.000 0.750 73 E HN 0.391 nan 8.360 nan 0.000 0.452 74 I N 1.132 121.645 120.570 -0.095 0.000 2.179 74 I HA -0.243 3.927 4.170 0.000 0.000 0.242 74 I C 2.462 178.574 176.117 -0.008 0.000 1.088 74 I CA 1.122 62.373 61.300 -0.081 0.000 1.357 74 I CB -0.337 37.645 38.000 -0.030 0.000 1.051 74 I HN -0.008 nan 8.210 nan 0.000 0.409 75 A N 0.060 122.955 122.820 0.124 0.000 2.019 75 A HA -0.278 4.042 4.320 0.000 0.000 0.219 75 A C 2.203 179.899 177.584 0.186 0.000 1.164 75 A CA 1.820 54.051 52.037 0.324 0.000 0.644 75 A CB -0.562 18.736 19.000 0.496 0.000 0.805 75 A HN 0.454 nan 8.150 nan 0.000 0.449 76 Q N 0.643 120.478 119.800 0.058 0.000 2.124 76 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 76 Q C 0.929 176.895 176.000 -0.056 0.000 0.977 76 Q CA 2.133 57.943 55.803 0.012 0.000 0.850 76 Q CB -0.394 28.335 28.738 -0.015 0.000 0.901 76 Q HN 0.588 nan 8.270 nan 0.000 0.429 77 D N -0.908 119.376 120.400 -0.192 0.000 2.350 77 D HA -0.090 4.550 4.640 0.000 0.000 0.216 77 D C 0.838 176.912 176.300 -0.376 0.000 0.968 77 D CA 0.815 54.616 54.000 -0.332 0.000 0.894 77 D CB -0.063 40.435 40.800 -0.504 0.000 0.909 77 D HN 0.382 nan 8.370 nan 0.000 0.520 78 F N -0.105 119.854 119.950 0.016 0.000 2.453 78 F HA 0.235 4.762 4.527 0.000 0.000 0.284 78 F C 1.080 176.885 175.800 0.009 0.000 1.065 78 F CA -0.133 57.875 58.000 0.013 0.000 1.411 78 F CB 0.646 39.659 39.000 0.021 0.000 1.131 78 F HN -0.301 nan 8.300 nan 0.000 0.582 79 K N 0.851 121.361 120.400 0.184 0.000 2.616 79 K HA 0.197 4.517 4.320 0.000 0.000 0.255 79 K C -0.549 176.094 176.600 0.072 0.000 0.995 79 K CA -0.483 55.865 56.287 0.103 0.000 0.860 79 K CB 1.197 33.748 32.500 0.086 0.000 1.264 79 K HN 0.068 nan 8.250 nan 0.000 0.451 80 T N 1.141 115.721 114.554 0.043 0.000 2.855 80 T HA 0.069 4.419 4.350 0.000 0.000 0.314 80 T C -0.070 174.649 174.700 0.032 0.000 1.077 80 T CA 0.444 62.563 62.100 0.032 0.000 1.095 80 T CB 0.298 69.177 68.868 0.018 0.000 0.987 80 T HN 0.842 nan 8.240 nan 0.000 0.546 81 D N -0.114 120.305 120.400 0.032 0.000 3.003 81 D HA -0.202 4.438 4.640 0.000 0.000 0.223 81 D C -0.741 175.575 176.300 0.027 0.000 1.204 81 D CA 0.079 54.096 54.000 0.028 0.000 0.828 81 D CB -1.409 39.402 40.800 0.017 0.000 0.918 81 D HN 0.609 nan 8.370 nan 0.000 0.401 82 L N 0.667 121.917 121.223 0.045 0.000 2.611 82 L HA 0.410 4.750 4.340 0.000 0.000 0.263 82 L C -0.544 176.366 176.870 0.066 0.000 0.969 82 L CA -0.519 54.334 54.840 0.020 0.000 0.894 82 L CB 1.526 43.593 42.059 0.014 0.000 1.229 82 L HN 0.234 nan 8.230 nan 0.000 0.416 83 R N 2.960 123.485 120.500 0.042 0.000 2.596 83 R HA 0.625 4.965 4.340 0.000 0.000 0.267 83 R C -1.197 175.150 176.300 0.079 0.000 1.026 83 R CA -0.643 55.544 56.100 0.144 0.000 1.087 83 R CB 1.178 31.539 30.300 0.101 0.000 1.132 83 R HN 0.369 nan 8.270 nan 0.000 0.531 84 F N 0.831 120.792 119.950 0.019 0.000 2.443 84 F HA 0.247 4.774 4.527 0.000 0.000 0.335 84 F C 0.811 176.626 175.800 0.025 0.000 1.104 84 F CA -0.650 57.364 58.000 0.024 0.000 1.013 84 F CB 1.264 40.283 39.000 0.032 0.000 1.136 84 F HN 0.196 nan 8.300 nan 0.000 0.470 85 Q N 1.000 120.886 119.800 0.144 0.000 2.395 85 Q HA 0.049 4.389 4.340 0.000 0.000 0.271 85 Q C 1.362 177.445 176.000 0.137 0.000 1.026 85 Q CA 0.486 56.352 55.803 0.106 0.000 0.900 85 Q CB 0.847 29.621 28.738 0.060 0.000 1.266 85 Q HN 0.910 nan 8.270 nan 0.000 0.430 86 S N 0.511 116.269 115.700 0.098 0.000 2.383 86 S HA -0.232 4.239 4.470 0.000 0.000 0.229 86 S C 1.905 176.558 174.600 0.088 0.000 1.030 86 S CA 1.698 59.952 58.200 0.090 0.000 1.002 86 S CB -0.419 62.818 63.200 0.062 0.000 0.829 86 S HN 0.724 nan 8.310 nan 0.000 0.467 87 S N 2.576 118.321 115.700 0.075 0.000 2.402 87 S HA 0.146 4.617 4.470 0.000 0.000 0.229 87 S C 2.043 176.696 174.600 0.088 0.000 1.021 87 S CA 0.740 58.979 58.200 0.065 0.000 0.974 87 S CB -0.877 62.352 63.200 0.047 0.000 0.800 87 S HN 0.818 nan 8.310 nan 0.000 0.484 88 A N 1.719 124.614 122.820 0.125 0.000 1.872 88 A HA 0.128 4.448 4.320 0.000 0.000 0.214 88 A C 2.411 180.129 177.584 0.224 0.000 1.187 88 A CA 1.446 53.591 52.037 0.180 0.000 0.614 88 A CB -1.121 18.016 19.000 0.229 0.000 0.826 88 A HN 0.428 nan 8.150 nan 0.000 0.442 89 V N 0.092 120.140 119.914 0.223 0.000 2.332 89 V HA -0.336 3.784 4.120 0.000 0.000 0.248 89 V C 2.628 178.816 176.094 0.157 0.000 1.055 89 V CA 2.328 64.732 62.300 0.173 0.000 1.038 89 V CB -0.778 31.116 31.823 0.120 0.000 0.651 89 V HN 0.565 nan 8.190 nan 0.000 0.450 90 M N -0.417 119.243 119.600 0.100 0.000 2.229 90 M HA -0.089 4.391 4.480 0.000 0.000 0.264 90 M C 2.318 178.635 176.300 0.028 0.000 1.063 90 M CA 1.770 57.095 55.300 0.041 0.000 1.114 90 M CB -0.472 32.147 32.600 0.032 0.000 1.387 90 M HN 0.412 nan 8.290 nan 0.000 0.420 91 A N 0.507 123.364 122.820 0.062 0.000 1.898 91 A HA -0.093 4.227 4.320 0.000 0.000 0.216 91 A C 2.077 179.699 177.584 0.064 0.000 1.181 91 A CA 1.232 53.301 52.037 0.055 0.000 0.620 91 A CB -0.792 18.249 19.000 0.068 0.000 0.819 91 A HN 0.426 nan 8.150 nan 0.000 0.442 92 L N -0.915 120.381 121.223 0.122 0.000 2.056 92 L HA -0.232 4.108 4.340 0.000 0.000 0.207 92 L C 2.908 179.845 176.870 0.112 0.000 1.078 92 L CA 1.760 56.708 54.840 0.179 0.000 0.749 92 L CB -0.424 41.806 42.059 0.285 0.000 0.901 92 L HN 0.588 nan 8.230 nan 0.000 0.433 93 Q N 0.205 119.953 119.800 -0.087 0.000 2.050 93 Q HA -0.252 4.088 4.340 0.000 0.000 0.202 93 Q C 2.031 177.840 176.000 -0.319 0.000 0.980 93 Q CA 1.833 57.251 55.803 -0.642 0.000 0.840 93 Q CB 0.063 28.429 28.738 -0.620 0.000 0.898 93 Q HN 0.508 nan 8.270 nan 0.000 0.424 94 E N -0.138 119.976 120.200 -0.143 0.000 2.077 94 E HA -0.190 4.160 4.350 0.000 0.000 0.193 94 E C 1.885 178.467 176.600 -0.031 0.000 0.989 94 E CA 0.950 57.305 56.400 -0.075 0.000 0.800 94 E CB -0.133 29.546 29.700 -0.034 0.000 0.746 94 E HN 0.464 nan 8.360 nan 0.000 0.452 95 A N 0.817 123.636 122.820 -0.002 0.000 1.930 95 A HA -0.146 4.175 4.320 0.000 0.000 0.217 95 A C 2.307 179.938 177.584 0.079 0.000 1.175 95 A CA 1.415 53.477 52.037 0.041 0.000 0.627 95 A CB -0.298 18.730 19.000 0.046 0.000 0.815 95 A HN 0.096 nan 8.150 nan 0.000 0.443 96 S N -0.201 115.535 115.700 0.060 0.000 2.368 96 S HA -0.149 4.321 4.470 0.000 0.000 0.224 96 S C 1.842 176.510 174.600 0.113 0.000 1.029 96 S CA 1.427 59.704 58.200 0.128 0.000 0.988 96 S CB -0.296 62.991 63.200 0.144 0.000 0.838 96 S HN 0.705 nan 8.310 nan 0.000 0.462 97 E N 1.366 121.571 120.200 0.008 0.000 2.051 97 E HA -0.133 4.217 4.350 0.000 0.000 0.192 97 E C 2.367 178.999 176.600 0.053 0.000 0.991 97 E CA 1.125 57.535 56.400 0.018 0.000 0.799 97 E CB -0.263 29.417 29.700 -0.033 0.000 0.748 97 E HN 0.510 nan 8.360 nan 0.000 0.449 98 A N 0.834 123.689 122.820 0.058 0.000 1.930 98 A HA -0.199 4.121 4.320 0.000 0.000 0.217 98 A C 2.042 179.677 177.584 0.086 0.000 1.175 98 A CA 1.279 53.352 52.037 0.061 0.000 0.627 98 A CB -0.697 18.337 19.000 0.058 0.000 0.815 98 A HN 0.388 nan 8.150 nan 0.000 0.443 99 Y N 0.590 120.890 120.300 -0.000 0.000 2.145 99 Y HA -0.154 4.396 4.550 0.000 0.000 0.286 99 Y C 1.914 177.794 175.900 -0.034 0.000 1.145 99 Y CA 1.873 59.966 58.100 -0.012 0.000 1.148 99 Y CB -0.370 38.087 38.460 -0.005 0.000 0.981 99 Y HN 0.202 nan 8.280 nan 0.000 0.507 100 L N -1.240 119.914 121.223 -0.115 0.000 2.093 100 L HA -0.178 4.162 4.340 0.000 0.000 0.208 100 L C 2.379 179.173 176.870 -0.127 0.000 1.085 100 L CA 0.921 55.605 54.840 -0.261 0.000 0.755 100 L CB -0.698 41.351 42.059 -0.016 0.000 0.904 100 L HN 0.115 nan 8.230 nan 0.000 0.435 101 V N 0.268 120.200 119.914 0.030 0.000 2.343 101 V HA -0.311 3.810 4.120 0.000 0.000 0.247 101 V C 2.760 178.872 176.094 0.029 0.000 1.051 101 V CA 1.927 64.288 62.300 0.102 0.000 1.036 101 V CB -0.826 31.037 31.823 0.067 0.000 0.654 101 V HN 0.488 nan 8.190 nan 0.000 0.451 102 A N -0.432 122.353 122.820 -0.058 0.000 1.930 102 A HA -0.175 4.145 4.320 0.000 0.000 0.217 102 A C 2.146 179.641 177.584 -0.149 0.000 1.175 102 A CA 1.949 53.940 52.037 -0.077 0.000 0.627 102 A CB -0.539 18.421 19.000 -0.066 0.000 0.815 102 A HN 0.453 nan 8.150 nan 0.000 0.443 103 L N -1.349 119.673 121.223 -0.336 0.000 2.046 103 L HA -0.039 4.301 4.340 0.000 0.000 0.208 103 L C 2.175 178.876 176.870 -0.281 0.000 1.077 103 L CA 1.795 56.382 54.840 -0.422 0.000 0.747 103 L CB -0.640 40.967 42.059 -0.753 0.000 0.896 103 L HN 0.420 nan 8.230 nan 0.000 0.432 104 F N -0.158 119.715 119.950 -0.129 0.000 2.234 104 F HA -0.166 4.361 4.527 0.000 0.000 0.299 104 F C 2.368 178.134 175.800 -0.056 0.000 1.087 104 F CA 1.054 59.009 58.000 -0.076 0.000 1.340 104 F CB -0.117 38.847 39.000 -0.060 0.000 1.031 104 F HN 0.178 nan 8.300 nan 0.000 0.500 105 E N 0.229 120.496 120.200 0.113 0.000 2.051 105 E HA -0.218 4.132 4.350 0.000 0.000 0.192 105 E C 1.669 178.289 176.600 0.032 0.000 0.991 105 E CA 1.468 57.902 56.400 0.057 0.000 0.799 105 E CB -0.140 29.575 29.700 0.025 0.000 0.748 105 E HN 0.333 nan 8.360 nan 0.000 0.449 106 D N -0.138 120.261 120.400 -0.001 0.000 2.144 106 D HA -0.090 4.550 4.640 0.000 0.000 0.200 106 D C 1.946 178.250 176.300 0.007 0.000 0.978 106 D CA 1.082 55.075 54.000 -0.012 0.000 0.833 106 D CB -0.343 40.432 40.800 -0.042 0.000 0.961 106 D HN 0.088 nan 8.370 nan 0.000 0.470 107 T N 0.743 115.308 114.554 0.019 0.000 2.708 107 T HA -0.173 4.178 4.350 0.000 0.000 0.266 107 T C 1.753 176.497 174.700 0.073 0.000 1.037 107 T CA 1.362 63.493 62.100 0.052 0.000 1.146 107 T CB -0.281 68.649 68.868 0.102 0.000 0.865 107 T HN 0.073 nan 8.240 nan 0.000 0.435 108 N N 0.830 119.582 118.700 0.085 0.000 2.188 108 N HA -0.043 4.697 4.740 0.000 0.000 0.184 108 N C 1.669 177.209 175.510 0.049 0.000 1.018 108 N CA 0.647 53.735 53.050 0.063 0.000 0.858 108 N CB -0.486 38.032 38.487 0.053 0.000 0.989 108 N HN 0.168 nan 8.380 nan 0.000 0.426 109 L N 0.156 121.404 121.223 0.042 0.000 2.083 109 L HA -0.094 4.246 4.340 0.000 0.000 0.209 109 L C 2.535 179.441 176.870 0.061 0.000 1.083 109 L CA 1.378 56.241 54.840 0.038 0.000 0.752 109 L CB -1.225 40.842 42.059 0.013 0.000 0.899 109 L HN 0.377 nan 8.230 nan 0.000 0.433 110 C N -0.803 118.529 119.300 0.054 0.000 2.432 110 C HA -0.142 4.318 4.460 0.000 0.000 0.277 110 C C 3.007 178.046 174.990 0.083 0.000 1.249 110 C CA 0.956 60.017 59.018 0.071 0.000 1.725 110 C CB -1.314 26.454 27.740 0.047 0.000 2.028 110 C HN 0.681 nan 8.230 nan 0.000 0.477 111 A N 0.189 123.046 122.820 0.062 0.000 1.902 111 A HA -0.097 4.223 4.320 0.000 0.000 0.217 111 A C 2.099 179.712 177.584 0.048 0.000 1.181 111 A CA 2.002 54.068 52.037 0.049 0.000 0.623 111 A CB -0.732 18.292 19.000 0.041 0.000 0.818 111 A HN 0.672 nan 8.150 nan 0.000 0.443 112 I N -1.516 119.090 120.570 0.060 0.000 2.179 112 I HA -0.280 3.890 4.170 0.000 0.000 0.242 112 I C 2.512 178.678 176.117 0.081 0.000 1.088 112 I CA 1.878 63.214 61.300 0.059 0.000 1.357 112 I CB -0.416 37.622 38.000 0.062 0.000 1.051 112 I HN 0.497 nan 8.210 nan 0.000 0.409 113 H N 0.910 119.983 119.070 0.006 0.000 2.456 113 H HA -0.029 4.527 4.556 0.000 0.000 0.296 113 H C 2.000 177.331 175.328 0.005 0.000 1.079 113 H CA 1.301 57.352 56.048 0.005 0.000 1.322 113 H CB 0.080 29.845 29.762 0.005 0.000 1.388 113 H HN 0.310 nan 8.280 nan 0.000 0.538 114 A N 0.218 123.027 122.820 -0.019 0.000 2.235 114 A HA 0.050 4.370 4.320 0.000 0.000 0.208 114 A C 0.709 178.259 177.584 -0.057 0.000 1.172 114 A CA 0.559 52.565 52.037 -0.052 0.000 0.786 114 A CB -0.251 18.748 19.000 -0.001 0.000 0.804 114 A HN 0.522 nan 8.150 nan 0.000 0.479 115 K N -1.018 119.352 120.400 -0.051 0.000 3.125 115 K HA -0.159 4.161 4.320 0.000 0.000 0.268 115 K C -0.499 176.092 176.600 -0.016 0.000 1.078 115 K CA 0.793 57.059 56.287 -0.035 0.000 0.775 115 K CB -1.310 31.160 32.500 -0.050 0.000 1.253 115 K HN 0.637 nan 8.250 nan 0.000 0.486 116 R N -0.104 120.394 120.500 -0.004 0.000 2.740 116 R HA 0.338 4.679 4.340 0.000 0.000 0.282 116 R C 1.204 177.509 176.300 0.007 0.000 0.969 116 R CA -0.327 55.774 56.100 0.002 0.000 0.918 116 R CB 1.609 31.913 30.300 0.006 0.000 1.175 116 R HN 0.071 nan 8.270 nan 0.000 0.464 117 V N -2.379 117.538 119.914 0.004 0.000 3.660 117 V HA 0.204 4.324 4.120 0.000 0.000 0.276 117 V C 0.347 176.443 176.094 0.003 0.000 1.317 117 V CA 0.345 62.647 62.300 0.004 0.000 1.097 117 V CB 0.839 32.662 31.823 -0.001 0.000 0.863 117 V HN 0.534 nan 8.190 nan 0.000 0.438 118 T N 4.195 118.752 114.554 0.006 0.000 2.771 118 T HA 0.664 5.014 4.350 0.000 0.000 0.281 118 T C -0.053 174.658 174.700 0.019 0.000 0.982 118 T CA -0.182 61.922 62.100 0.007 0.000 0.978 118 T CB 1.633 70.504 68.868 0.005 0.000 0.930 118 T HN 0.530 nan 8.240 nan 0.000 0.447 119 I N 1.316 121.902 120.570 0.026 0.000 2.575 119 I HA 0.518 4.688 4.170 0.000 0.000 0.285 119 I C -0.195 175.952 176.117 0.050 0.000 1.085 119 I CA -0.460 60.870 61.300 0.049 0.000 1.403 119 I CB 0.459 38.510 38.000 0.085 0.000 1.409 119 I HN 0.296 nan 8.210 nan 0.000 0.557 120 M N 5.145 124.775 119.600 0.051 0.000 2.716 120 M HA 0.420 4.900 4.480 0.000 0.000 0.307 120 M C -1.964 174.364 176.300 0.047 0.000 1.223 120 M CA -2.235 53.090 55.300 0.043 0.000 0.871 120 M CB 0.999 33.617 32.600 0.030 0.000 1.739 120 M HN 0.289 nan 8.290 nan 0.000 0.475 121 P HA -0.199 nan 4.420 nan 0.000 0.216 121 P C 1.035 178.350 177.300 0.026 0.000 1.150 121 P CA 1.850 64.971 63.100 0.035 0.000 0.843 121 P CB -0.059 31.658 31.700 0.029 0.000 0.787 122 K N -0.682 119.732 120.400 0.024 0.000 2.103 122 K HA -0.171 4.149 4.320 0.000 0.000 0.207 122 K C 1.427 178.039 176.600 0.020 0.000 1.048 122 K CA 1.780 58.079 56.287 0.020 0.000 0.930 122 K CB -0.894 31.617 32.500 0.019 0.000 0.716 122 K HN 0.063 nan 8.250 nan 0.000 0.444 123 D N 1.361 121.777 120.400 0.027 0.000 2.117 123 D HA -0.097 4.543 4.640 0.000 0.000 0.198 123 D C 2.096 178.403 176.300 0.012 0.000 0.982 123 D CA 1.162 55.180 54.000 0.029 0.000 0.828 123 D CB -0.139 40.688 40.800 0.045 0.000 0.967 123 D HN 0.307 nan 8.370 nan 0.000 0.464 124 I N 0.954 121.527 120.570 0.006 0.000 2.226 124 I HA -0.280 3.890 4.170 0.000 0.000 0.245 124 I C 2.466 178.562 176.117 -0.035 0.000 1.100 124 I CA 1.079 62.354 61.300 -0.040 0.000 1.374 124 I CB -0.235 37.737 38.000 -0.046 0.000 1.057 124 I HN -0.039 nan 8.210 nan 0.000 0.413 125 Q N 0.425 120.219 119.800 -0.009 0.000 2.135 125 Q HA -0.188 4.152 4.340 0.000 0.000 0.204 125 Q C 2.305 178.307 176.000 0.002 0.000 0.981 125 Q CA 1.400 57.203 55.803 0.001 0.000 0.856 125 Q CB -0.079 28.664 28.738 0.009 0.000 0.902 125 Q HN 0.542 nan 8.270 nan 0.000 0.425 126 L N -0.463 120.762 121.223 0.003 0.000 2.162 126 L HA -0.020 4.320 4.340 0.000 0.000 0.205 126 L C 2.450 179.317 176.870 -0.004 0.000 1.086 126 L CA 0.579 55.423 54.840 0.006 0.000 0.778 126 L CB -0.469 41.598 42.059 0.014 0.000 0.928 126 L HN 0.170 nan 8.230 nan 0.000 0.446 127 A N 0.420 123.230 122.820 -0.017 0.000 1.933 127 A HA -0.203 4.117 4.320 0.000 0.000 0.218 127 A C 2.361 179.925 177.584 -0.033 0.000 1.175 127 A CA 1.442 53.458 52.037 -0.035 0.000 0.628 127 A CB -0.447 18.512 19.000 -0.068 0.000 0.814 127 A HN 0.326 nan 8.150 nan 0.000 0.444 128 R N -1.024 119.462 120.500 -0.024 0.000 2.115 128 R HA -0.044 4.296 4.340 0.000 0.000 0.230 128 R C 2.222 178.533 176.300 0.019 0.000 1.111 128 R CA 1.029 57.135 56.100 0.009 0.000 0.976 128 R CB -0.169 30.146 30.300 0.025 0.000 0.870 128 R HN 0.340 nan 8.270 nan 0.000 0.445 129 R N 0.656 121.162 120.500 0.010 0.000 2.075 129 R HA -0.004 4.336 4.340 0.000 0.000 0.226 129 R C 2.181 178.485 176.300 0.007 0.000 1.114 129 R CA 0.904 57.011 56.100 0.011 0.000 0.972 129 R CB -0.683 29.623 30.300 0.010 0.000 0.869 129 R HN 0.273 nan 8.270 nan 0.000 0.437 130 I N 1.140 121.710 120.570 0.001 0.000 2.614 130 I HA -0.187 3.983 4.170 0.000 0.000 0.258 130 I C 1.463 177.579 176.117 -0.002 0.000 1.189 130 I CA 1.059 62.357 61.300 -0.004 0.000 1.462 130 I CB 0.109 38.102 38.000 -0.011 0.000 1.092 130 I HN 0.096 nan 8.210 nan 0.000 0.442 131 R N -0.202 120.299 120.500 0.002 0.000 2.300 131 R HA 0.173 4.513 4.340 0.000 0.000 0.199 131 R C 1.287 177.602 176.300 0.025 0.000 0.920 131 R CA 0.668 56.775 56.100 0.012 0.000 1.046 131 R CB 0.547 30.855 30.300 0.014 0.000 0.984 131 R HN 0.505 nan 8.270 nan 0.000 0.493 132 G N -0.198 108.616 108.800 0.023 0.000 3.006 132 G HA2 -0.206 3.754 3.960 0.000 0.000 0.195 132 G HA3 -0.206 3.754 3.960 0.000 0.000 0.195 132 G C 0.085 175.000 174.900 0.025 0.000 1.034 132 G CA -0.047 45.068 45.100 0.024 0.000 0.807 132 G HN 0.186 nan 8.290 nan 0.000 0.469 133 E N -0.599 119.622 120.200 0.034 0.000 3.642 133 E HA 0.115 4.465 4.350 0.000 0.000 0.245 133 E C 0.614 177.227 176.600 0.022 0.000 1.486 133 E CA 3.818 60.237 56.400 0.031 0.000 2.265 133 E CB -1.135 28.578 29.700 0.021 0.000 2.084 133 E HN 2.461 nan 8.360 nan 0.000 0.472 134 R N 0.000 120.510 120.500 0.016 0.000 2.786 134 R HA 0.000 4.340 4.340 0.000 0.000 0.208 134 R CA 0.000 56.106 56.100 0.010 0.000 0.921 134 R CB 0.000 30.303 30.300 0.005 0.000 0.687 134 R HN 0.000 nan 8.270 nan 0.000 0.535