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 3izr_1_b DATA FIRST_RESID 58 DATA SEQUENCE VTIQPSGVKD AAVVLSTTKT KKQNAPAKLY HKSVMRKEFR KMAKAVKNQV DATA SEQUENCE SDNYYRPDLT KPALARLSSV YRS 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 58 V HA 0.000 nan 4.120 nan 0.000 0.000 58 V C 0.000 176.100 176.094 0.010 0.000 0.000 58 V CA 0.000 62.308 62.300 0.013 0.000 0.000 58 V CB 0.000 31.828 31.823 0.009 0.000 0.000 59 T N 0.881 115.437 114.554 0.003 0.000 2.900 59 T HA 0.636 4.986 4.350 0.000 0.000 0.307 59 T C 0.828 175.525 174.700 -0.005 0.000 1.065 59 T CA 0.475 62.572 62.100 -0.005 0.000 1.105 59 T CB 0.912 69.769 68.868 -0.018 0.000 0.979 59 T HN 0.740 nan 8.240 nan 0.000 0.544 60 I N 0.860 121.426 120.570 -0.008 0.000 5.440 60 I HA 0.114 4.284 4.170 0.000 0.000 0.231 60 I C 2.531 178.639 176.117 -0.016 0.000 0.932 60 I CA -0.324 60.970 61.300 -0.009 0.000 1.720 60 I CB -0.148 37.848 38.000 -0.007 0.000 1.458 60 I HN 0.627 nan 8.210 nan 0.000 0.463 61 Q N 0.092 119.881 119.800 -0.019 0.000 2.431 61 Q HA 0.254 4.594 4.340 0.000 0.000 0.244 61 Q C -2.134 173.847 176.000 -0.032 0.000 0.880 61 Q CA -0.260 55.528 55.803 -0.026 0.000 0.954 61 Q CB 0.485 29.209 28.738 -0.024 0.000 1.105 61 Q HN 0.346 nan 8.270 nan 0.000 0.558 62 P HA 0.281 nan 4.420 nan 0.000 0.292 62 P C -0.948 176.345 177.300 -0.012 0.000 1.313 62 P CA -0.314 62.773 63.100 -0.023 0.000 0.965 62 P CB 2.302 33.992 31.700 -0.017 0.000 1.303 63 S N -1.060 114.639 115.700 -0.002 0.000 2.810 63 S HA 0.952 5.422 4.470 0.000 0.000 0.315 63 S C -0.242 174.377 174.600 0.032 0.000 1.138 63 S CA -0.880 57.330 58.200 0.017 0.000 0.889 63 S CB 1.222 64.435 63.200 0.023 0.000 1.236 63 S HN 0.734 nan 8.310 nan 0.000 0.548 64 G N 0.008 108.836 108.800 0.047 0.000 1.985 64 G HA2 0.486 4.446 3.960 0.000 0.000 0.303 64 G HA3 0.486 4.446 3.960 0.000 0.000 0.303 64 G C -1.729 173.205 174.900 0.057 0.000 1.730 64 G CA -0.457 44.677 45.100 0.056 0.000 1.057 64 G HN 0.835 nan 8.290 nan 0.000 0.515 65 V N 3.185 123.140 119.914 0.070 0.000 2.531 65 V HA 0.560 4.680 4.120 0.000 0.000 0.301 65 V C -0.562 175.569 176.094 0.060 0.000 1.034 65 V CA -1.208 61.130 62.300 0.064 0.000 0.865 65 V CB 2.069 33.937 31.823 0.074 0.000 0.995 65 V HN 0.562 nan 8.190 nan 0.000 0.424 66 K N 4.930 125.361 120.400 0.051 0.000 2.172 66 K HA 0.610 4.930 4.320 0.000 0.000 0.276 66 K C -0.434 176.196 176.600 0.051 0.000 1.013 66 K CA -0.340 55.977 56.287 0.051 0.000 0.913 66 K CB 1.790 34.316 32.500 0.043 0.000 1.055 66 K HN 0.975 nan 8.250 nan 0.000 0.461 67 D N -0.208 120.228 120.400 0.061 0.000 4.945 67 D HA 0.302 4.942 4.640 0.000 0.000 0.344 67 D C -0.897 175.463 176.300 0.100 0.000 1.791 67 D CA -0.381 53.662 54.000 0.072 0.000 0.995 67 D CB -0.117 40.711 40.800 0.047 0.000 1.534 67 D HN 0.470 nan 8.370 nan 0.000 0.690 68 A N -0.655 122.208 122.820 0.071 0.000 2.435 68 A HA 0.390 4.710 4.320 0.000 0.000 0.686 68 A C -0.094 177.503 177.584 0.021 0.000 0.138 68 A CA 0.671 52.732 52.037 0.039 0.000 0.024 68 A CB -1.571 17.450 19.000 0.034 0.000 3.974 68 A HN 1.813 nan 8.150 nan 0.000 0.548 69 A N 1.506 124.262 122.820 -0.106 0.000 2.758 69 A HA 0.571 4.891 4.320 0.000 0.000 0.223 69 A C 0.019 177.424 177.584 -0.298 0.000 0.877 69 A CA 0.604 52.454 52.037 -0.313 0.000 1.152 69 A CB -0.076 18.799 19.000 -0.208 0.000 1.239 69 A HN 2.034 nan 8.150 nan 0.000 0.470 70 V N 0.466 120.253 119.914 -0.212 0.000 2.785 70 V HA 0.225 4.345 4.120 0.000 0.000 0.300 70 V C 0.618 176.575 176.094 -0.229 0.000 1.062 70 V CA -0.373 61.827 62.300 -0.167 0.000 1.029 70 V CB 1.805 33.577 31.823 -0.085 0.000 1.024 70 V HN 0.243 nan 8.190 nan 0.000 0.477 71 V N 5.856 125.666 119.914 -0.174 0.000 2.479 71 V HA 0.230 4.350 4.120 0.000 0.000 0.281 71 V C 0.073 176.157 176.094 -0.017 0.000 1.031 71 V CA -0.111 62.124 62.300 -0.109 0.000 1.038 71 V CB -0.161 31.632 31.823 -0.051 0.000 0.981 71 V HN 0.751 nan 8.190 nan 0.000 0.478 72 L N 4.523 125.781 121.223 0.059 0.000 2.785 72 L HA -0.126 4.214 4.340 0.000 0.000 0.590 72 L C -0.072 176.842 176.870 0.072 0.000 1.000 72 L CA 0.482 55.375 54.840 0.089 0.000 1.306 72 L CB -1.586 40.513 42.059 0.066 0.000 1.738 72 L HN 0.952 nan 8.230 nan 0.000 0.846 73 S N 0.600 116.369 115.700 0.114 0.000 2.596 73 S HA 0.964 5.434 4.470 0.000 0.000 0.270 73 S C -0.422 174.236 174.600 0.097 0.000 1.155 73 S CA -0.156 58.093 58.200 0.082 0.000 0.827 73 S CB 2.764 65.997 63.200 0.055 0.000 1.130 73 S HN 0.921 nan 8.310 nan 0.000 0.467 74 T N -1.730 112.871 114.554 0.078 0.000 2.838 74 T HA 0.910 5.260 4.350 0.000 0.000 0.292 74 T C -0.795 173.947 174.700 0.069 0.000 1.113 74 T CA -0.446 61.701 62.100 0.078 0.000 1.008 74 T CB 1.458 70.374 68.868 0.081 0.000 1.259 74 T HN 1.541 nan 8.240 nan 0.000 0.520 75 T N -0.747 113.849 114.554 0.071 0.000 2.993 75 T HA 0.703 5.053 4.350 0.000 0.000 0.312 75 T C -1.279 173.468 174.700 0.078 0.000 1.115 75 T CA -0.984 61.158 62.100 0.070 0.000 1.027 75 T CB 1.531 70.438 68.868 0.065 0.000 1.116 75 T HN 0.792 nan 8.240 nan 0.000 0.464 76 K N 2.402 122.858 120.400 0.093 0.000 2.803 76 K HA 0.393 4.713 4.320 0.000 0.000 0.229 76 K C -0.415 176.251 176.600 0.111 0.000 1.084 76 K CA -0.591 55.751 56.287 0.091 0.000 1.063 76 K CB 1.509 34.061 32.500 0.086 0.000 1.254 76 K HN 0.931 nan 8.250 nan 0.000 0.551 77 T N -0.994 113.624 114.554 0.107 0.000 2.929 77 T HA 0.545 4.895 4.350 0.000 0.000 0.284 77 T C 0.068 174.811 174.700 0.072 0.000 1.014 77 T CA -0.674 61.500 62.100 0.123 0.000 1.051 77 T CB 1.934 70.905 68.868 0.171 0.000 1.028 77 T HN 0.231 nan 8.240 nan 0.000 0.485 78 K N 0.805 121.236 120.400 0.052 0.000 2.149 78 K HA 0.775 5.095 4.320 0.000 0.000 0.241 78 K C -0.947 175.642 176.600 -0.018 0.000 1.083 78 K CA -1.183 55.111 56.287 0.012 0.000 0.885 78 K CB 1.597 34.096 32.500 -0.000 0.000 1.374 78 K HN 0.565 nan 8.250 nan 0.000 0.511 79 K N 0.536 120.909 120.400 -0.045 0.000 2.610 79 K HA 0.257 4.577 4.320 0.000 0.000 0.278 79 K C -1.959 174.606 176.600 -0.058 0.000 0.964 79 K CA -0.679 55.557 56.287 -0.086 0.000 0.859 79 K CB 2.024 34.443 32.500 -0.135 0.000 1.434 79 K HN 0.284 nan 8.250 nan 0.000 0.410 80 Q N 2.495 122.260 119.800 -0.058 0.000 2.507 80 Q HA 0.248 4.588 4.340 0.000 0.000 0.248 80 Q C -1.800 174.176 176.000 -0.041 0.000 0.941 80 Q CA -0.348 55.429 55.803 -0.042 0.000 1.003 80 Q CB 1.569 30.287 28.738 -0.034 0.000 1.517 80 Q HN 0.811 nan 8.270 nan 0.000 0.443 81 N N 0.349 119.029 118.700 -0.034 0.000 4.287 81 N HA -0.184 4.556 4.740 0.000 0.000 0.330 81 N C 0.295 175.785 175.510 -0.034 0.000 2.095 81 N CA 0.803 53.835 53.050 -0.030 0.000 2.979 81 N CB -0.118 38.354 38.487 -0.025 0.000 0.324 81 N HN 0.761 nan 8.380 nan 0.000 0.781 82 A N 3.234 126.038 122.820 -0.027 0.000 1.933 82 A HA -0.099 4.221 4.320 0.000 0.000 0.218 82 A C 0.165 177.734 177.584 -0.025 0.000 1.175 82 A CA 2.145 54.167 52.037 -0.026 0.000 0.628 82 A CB -0.756 18.233 19.000 -0.018 0.000 0.814 82 A HN 0.725 nan 8.150 nan 0.000 0.444 83 P HA 0.218 nan 4.420 nan 0.000 0.226 83 P C 1.519 178.808 177.300 -0.018 0.000 1.160 83 P CA 1.225 64.316 63.100 -0.016 0.000 0.837 83 P CB 0.081 31.776 31.700 -0.009 0.000 0.860 84 A N 1.364 124.170 122.820 -0.024 0.000 1.873 84 A HA -0.072 4.248 4.320 0.000 0.000 0.215 84 A C 1.143 178.709 177.584 -0.029 0.000 1.186 84 A CA 1.590 53.617 52.037 -0.018 0.000 0.616 84 A CB -0.966 18.022 19.000 -0.020 0.000 0.823 84 A HN 0.179 nan 8.150 nan 0.000 0.442 85 K N -1.206 119.148 120.400 -0.077 0.000 3.125 85 K HA -0.163 4.157 4.320 0.000 0.000 0.268 85 K C -0.232 176.229 176.600 -0.232 0.000 1.078 85 K CA 0.543 56.732 56.287 -0.163 0.000 0.775 85 K CB -2.325 30.103 32.500 -0.118 0.000 1.253 85 K HN 0.712 nan 8.250 nan 0.000 0.486 86 L N -1.076 120.063 121.223 -0.140 0.000 2.473 86 L HA 0.384 4.724 4.340 0.000 0.000 0.268 86 L C 0.258 177.133 176.870 0.009 0.000 1.215 86 L CA 0.065 54.909 54.840 0.008 0.000 0.823 86 L CB -0.021 42.059 42.059 0.035 0.000 1.099 86 L HN 0.236 nan 8.230 nan 0.000 0.483 87 Y N -0.631 119.746 120.300 0.130 0.000 2.378 87 Y HA 0.358 4.908 4.550 0.000 0.000 0.309 87 Y C -0.696 175.266 175.900 0.103 0.000 1.161 87 Y CA -1.022 57.140 58.100 0.103 0.000 1.533 87 Y CB -0.781 37.706 38.460 0.047 0.000 1.208 87 Y HN 0.653 nan 8.280 nan 0.000 0.458 88 H N 3.336 122.496 119.070 0.150 0.000 2.482 88 H HA 0.579 5.135 4.556 0.000 0.000 0.344 88 H C -0.858 174.504 175.328 0.058 0.000 1.151 88 H CA -0.680 55.416 56.048 0.080 0.000 1.300 88 H CB 2.230 32.025 29.762 0.055 0.000 1.494 88 H HN 0.582 nan 8.280 nan 0.000 0.542 89 K N 1.393 121.798 120.400 0.008 0.000 2.525 89 K HA 0.420 4.740 4.320 0.000 0.000 0.254 89 K C -1.015 175.586 176.600 0.001 0.000 0.934 89 K CA -0.674 55.622 56.287 0.014 0.000 0.802 89 K CB 2.557 35.040 32.500 -0.028 0.000 1.295 89 K HN 0.847 nan 8.250 nan 0.000 0.433 90 S N -0.772 114.946 115.700 0.031 0.000 2.862 90 S HA 0.419 4.889 4.470 0.000 0.000 0.287 90 S C -1.038 173.591 174.600 0.049 0.000 1.239 90 S CA -0.684 57.537 58.200 0.035 0.000 1.307 90 S CB -0.056 63.179 63.200 0.059 0.000 1.317 90 S HN 0.785 nan 8.310 nan 0.000 0.423 91 V N 0.207 120.154 119.914 0.055 0.000 3.605 91 V HA 0.083 4.203 4.120 0.000 0.000 0.515 91 V C -0.462 175.683 176.094 0.084 0.000 0.682 91 V CA 1.206 63.552 62.300 0.077 0.000 2.069 91 V CB -2.008 29.875 31.823 0.101 0.000 2.488 91 V HN 2.327 nan 8.190 nan 0.000 0.512 92 M N 3.459 123.123 119.600 0.107 0.000 2.575 92 M HA 1.053 5.533 4.480 0.000 0.000 0.284 92 M C -0.675 175.721 176.300 0.161 0.000 1.253 92 M CA -0.322 55.044 55.300 0.109 0.000 0.861 92 M CB 2.607 35.254 32.600 0.079 0.000 1.733 92 M HN 0.990 nan 8.290 nan 0.000 0.462 93 R N 0.405 120.974 120.500 0.114 0.000 5.094 93 R HA -0.033 4.307 4.340 0.000 0.000 0.183 93 R C -0.866 175.454 176.300 0.034 0.000 0.774 93 R CA 0.044 56.185 56.100 0.068 0.000 0.942 93 R CB -0.819 29.513 30.300 0.054 0.000 1.379 93 R HN 1.063 nan 8.270 nan 0.000 0.503 94 K N 1.152 121.527 120.400 -0.043 0.000 2.350 94 K HA 0.053 4.373 4.320 0.000 0.000 0.196 94 K C 1.253 177.806 176.600 -0.078 0.000 1.084 94 K CA 0.703 56.970 56.287 -0.034 0.000 0.967 94 K CB 0.221 32.699 32.500 -0.036 0.000 0.950 94 K HN 0.314 nan 8.250 nan 0.000 0.512 95 E N 0.631 120.710 120.200 -0.202 0.000 2.072 95 E HA -0.110 4.240 4.350 0.000 0.000 0.191 95 E C 1.331 177.801 176.600 -0.216 0.000 0.985 95 E CA 1.352 57.573 56.400 -0.298 0.000 0.801 95 E CB -0.089 29.295 29.700 -0.526 0.000 0.750 95 E HN 0.145 nan 8.360 nan 0.000 0.452 96 F N 0.164 120.126 119.950 0.020 0.000 2.558 96 F HA 0.106 4.633 4.527 0.000 0.000 0.298 96 F C 2.187 178.003 175.800 0.026 0.000 1.119 96 F CA 0.475 58.488 58.000 0.022 0.000 1.451 96 F CB -0.238 38.775 39.000 0.021 0.000 1.091 96 F HN -0.073 nan 8.300 nan 0.000 0.563 97 R N 1.007 121.589 120.500 0.136 0.000 2.066 97 R HA -0.144 4.196 4.340 0.000 0.000 0.232 97 R C 2.109 178.457 176.300 0.080 0.000 1.131 97 R CA 1.513 57.671 56.100 0.096 0.000 0.955 97 R CB -0.054 30.283 30.300 0.061 0.000 0.851 97 R HN 0.190 nan 8.270 nan 0.000 0.432 98 K N -0.200 120.234 120.400 0.055 0.000 2.009 98 K HA -0.143 4.177 4.320 0.000 0.000 0.210 98 K C 2.235 178.877 176.600 0.069 0.000 1.049 98 K CA 1.635 57.951 56.287 0.048 0.000 0.929 98 K CB -0.133 32.377 32.500 0.016 0.000 0.714 98 K HN 0.178 nan 8.250 nan 0.000 0.440 99 M N 0.417 120.074 119.600 0.094 0.000 2.099 99 M HA -0.063 4.417 4.480 0.000 0.000 0.262 99 M C 1.824 178.184 176.300 0.100 0.000 1.067 99 M CA 1.184 56.550 55.300 0.110 0.000 1.124 99 M CB -0.666 32.045 32.600 0.185 0.000 1.353 99 M HN 0.086 nan 8.290 nan 0.000 0.410 100 A N 0.066 122.951 122.820 0.109 0.000 2.734 100 A HA 0.130 4.450 4.320 0.000 0.000 0.279 100 A C 1.453 179.077 177.584 0.066 0.000 1.386 100 A CA 0.180 52.264 52.037 0.077 0.000 0.987 100 A CB -0.383 18.657 19.000 0.066 0.000 1.041 100 A HN 0.461 nan 8.150 nan 0.000 0.569 101 K N -1.445 118.994 120.400 0.066 0.000 2.548 101 K HA 0.230 4.550 4.320 0.000 0.000 0.209 101 K C 1.930 178.566 176.600 0.060 0.000 1.420 101 K CA 0.710 57.032 56.287 0.058 0.000 0.985 101 K CB 0.311 32.849 32.500 0.062 0.000 1.249 101 K HN 0.324 nan 8.250 nan 0.000 0.557 102 A N 1.482 124.345 122.820 0.072 0.000 1.902 102 A HA -0.101 4.219 4.320 0.000 0.000 0.217 102 A C 2.186 179.806 177.584 0.060 0.000 1.181 102 A CA 1.415 53.502 52.037 0.084 0.000 0.623 102 A CB -0.638 18.411 19.000 0.082 0.000 0.818 102 A HN 0.023 nan 8.150 nan 0.000 0.443 103 V N 0.260 120.202 119.914 0.048 0.000 2.407 103 V HA -0.280 3.840 4.120 0.000 0.000 0.248 103 V C 2.390 178.493 176.094 0.014 0.000 1.055 103 V CA 2.289 64.607 62.300 0.029 0.000 1.049 103 V CB -0.699 31.141 31.823 0.028 0.000 0.662 103 V HN 0.527 nan 8.190 nan 0.000 0.455 104 K N 0.158 120.567 120.400 0.015 0.000 2.148 104 K HA -0.138 4.182 4.320 0.000 0.000 0.204 104 K C 2.030 178.620 176.600 -0.018 0.000 1.050 104 K CA 1.337 57.625 56.287 0.002 0.000 0.942 104 K CB -0.267 32.240 32.500 0.012 0.000 0.724 104 K HN 0.476 nan 8.250 nan 0.000 0.446 105 N N 1.511 120.197 118.700 -0.023 0.000 2.120 105 N HA -0.164 4.576 4.740 0.000 0.000 0.188 105 N C 1.695 177.148 175.510 -0.096 0.000 1.024 105 N CA 1.248 54.247 53.050 -0.085 0.000 0.852 105 N CB -0.230 38.183 38.487 -0.124 0.000 1.003 105 N HN 0.350 nan 8.380 nan 0.000 0.424 106 Q N 0.267 120.041 119.800 -0.043 0.000 2.124 106 Q HA -0.050 4.290 4.340 0.000 0.000 0.202 106 Q C 1.388 177.364 176.000 -0.039 0.000 0.977 106 Q CA 1.271 57.054 55.803 -0.034 0.000 0.850 106 Q CB -0.050 28.684 28.738 -0.006 0.000 0.901 106 Q HN 0.381 nan 8.270 nan 0.000 0.429 107 V N -2.247 117.647 119.914 -0.034 0.000 3.170 107 V HA 0.283 4.403 4.120 0.000 0.000 0.354 107 V C 0.339 176.410 176.094 -0.038 0.000 1.350 107 V CA 0.313 62.595 62.300 -0.031 0.000 1.244 107 V CB -0.643 31.167 31.823 -0.022 0.000 1.222 107 V HN 0.325 nan 8.190 nan 0.000 0.478 108 S N -0.526 115.140 115.700 -0.057 0.000 4.150 108 S HA 0.437 4.907 4.470 0.000 0.000 0.275 108 S C -1.212 173.330 174.600 -0.096 0.000 1.004 108 S CA 0.059 58.221 58.200 -0.062 0.000 1.234 108 S CB 1.182 64.353 63.200 -0.049 0.000 1.818 108 S HN 0.742 nan 8.310 nan 0.000 0.499 109 D N 0.036 120.363 120.400 -0.121 0.000 2.692 109 D HA 0.266 4.906 4.640 0.000 0.000 0.303 109 D C -1.695 174.465 176.300 -0.233 0.000 1.278 109 D CA -0.687 53.208 54.000 -0.175 0.000 0.852 109 D CB -0.102 40.628 40.800 -0.118 0.000 1.375 109 D HN 0.497 nan 8.370 nan 0.000 0.453 110 N N 0.486 119.003 118.700 -0.305 0.000 2.612 110 N HA -0.208 4.532 4.740 0.000 0.000 0.303 110 N C 0.751 176.046 175.510 -0.358 0.000 1.320 110 N CA 0.655 53.499 53.050 -0.344 0.000 0.675 110 N CB -0.356 38.056 38.487 -0.124 0.000 1.032 110 N HN 0.394 nan 8.380 nan 0.000 0.513 111 Y N 1.998 122.148 120.300 -0.249 0.000 2.096 111 Y HA -0.331 4.219 4.550 0.000 0.000 0.276 111 Y C 1.970 177.777 175.900 -0.155 0.000 1.209 111 Y CA 2.208 60.163 58.100 -0.242 0.000 1.137 111 Y CB -0.691 37.564 38.460 -0.342 0.000 0.956 111 Y HN 0.634 nan 8.280 nan 0.000 0.506 112 Y N -0.451 119.945 120.300 0.160 0.000 2.128 112 Y HA -0.262 4.288 4.550 0.000 0.000 0.284 112 Y C 2.434 178.373 175.900 0.065 0.000 1.154 112 Y CA 1.622 59.785 58.100 0.104 0.000 1.149 112 Y CB -0.888 37.615 38.460 0.071 0.000 0.976 112 Y HN -0.013 nan 8.280 nan 0.000 0.505 113 R N -0.417 120.195 120.500 0.187 0.000 2.075 113 R HA -0.073 4.267 4.340 0.000 0.000 0.232 113 R C -0.563 175.788 176.300 0.084 0.000 1.126 113 R CA 1.401 57.570 56.100 0.114 0.000 0.963 113 R CB -2.069 28.276 30.300 0.075 0.000 0.858 113 R HN 0.307 nan 8.270 nan 0.000 0.435 114 P HA -0.045 nan 4.420 nan 0.000 0.219 114 P C 0.194 177.538 177.300 0.074 0.000 1.150 114 P CA 1.186 64.321 63.100 0.057 0.000 0.814 114 P CB 0.109 31.831 31.700 0.038 0.000 0.787 115 D N -0.576 119.882 120.400 0.097 0.000 2.117 115 D HA -0.125 4.515 4.640 0.000 0.000 0.197 115 D C 1.902 178.253 176.300 0.085 0.000 0.987 115 D CA 0.723 54.783 54.000 0.099 0.000 0.829 115 D CB -0.950 39.925 40.800 0.126 0.000 0.961 115 D HN 0.019 nan 8.370 nan 0.000 0.460 116 L N 1.171 122.451 121.223 0.094 0.000 2.127 116 L HA -0.113 4.227 4.340 0.000 0.000 0.211 116 L C 1.326 178.230 176.870 0.056 0.000 1.089 116 L CA 1.844 56.728 54.840 0.073 0.000 0.757 116 L CB -0.840 41.266 42.059 0.078 0.000 0.899 116 L HN 0.152 nan 8.230 nan 0.000 0.434 117 T N -4.483 110.105 114.554 0.058 0.000 3.278 117 T HA 0.078 4.428 4.350 0.000 0.000 0.251 117 T C 1.336 176.066 174.700 0.050 0.000 1.039 117 T CA -0.167 61.962 62.100 0.050 0.000 0.935 117 T CB 0.163 69.061 68.868 0.050 0.000 1.034 117 T HN 0.333 nan 8.240 nan 0.000 0.575 118 K N 1.713 122.143 120.400 0.050 0.000 2.121 118 K HA 0.138 4.458 4.320 0.000 0.000 0.203 118 K C -0.782 175.840 176.600 0.036 0.000 1.041 118 K CA 0.328 56.642 56.287 0.046 0.000 0.969 118 K CB -0.413 32.115 32.500 0.046 0.000 0.799 118 K HN 0.234 nan 8.250 nan 0.000 0.456 119 P HA 0.096 nan 4.420 nan 0.000 0.249 119 P C 0.603 177.912 177.300 0.015 0.000 1.229 119 P CA 0.662 63.773 63.100 0.020 0.000 0.788 119 P CB 0.460 32.169 31.700 0.016 0.000 1.072 120 A N 0.984 123.816 122.820 0.020 0.000 1.877 120 A HA -0.147 4.173 4.320 0.000 0.000 0.216 120 A C 2.236 179.825 177.584 0.008 0.000 1.186 120 A CA 1.436 53.480 52.037 0.012 0.000 0.620 120 A CB -1.545 17.468 19.000 0.021 0.000 0.822 120 A HN 0.151 nan 8.150 nan 0.000 0.443 121 L N -0.711 120.527 121.223 0.025 0.000 2.046 121 L HA -0.169 4.171 4.340 0.000 0.000 0.208 121 L C 3.051 179.939 176.870 0.031 0.000 1.077 121 L CA 1.195 56.057 54.840 0.037 0.000 0.747 121 L CB -0.670 41.422 42.059 0.055 0.000 0.896 121 L HN 0.396 nan 8.230 nan 0.000 0.432 122 A N 0.148 122.981 122.820 0.023 0.000 1.902 122 A HA -0.181 4.139 4.320 0.000 0.000 0.217 122 A C 2.448 180.032 177.584 -0.000 0.000 1.181 122 A CA 1.468 53.516 52.037 0.018 0.000 0.623 122 A CB -0.468 18.540 19.000 0.014 0.000 0.818 122 A HN 0.303 nan 8.150 nan 0.000 0.443 123 R N -0.650 119.842 120.500 -0.014 0.000 2.081 123 R HA -0.029 4.311 4.340 0.000 0.000 0.235 123 R C 2.053 178.306 176.300 -0.079 0.000 1.131 123 R CA 1.395 57.472 56.100 -0.037 0.000 0.960 123 R CB -0.509 29.769 30.300 -0.036 0.000 0.856 123 R HN 0.510 nan 8.270 nan 0.000 0.436 124 L N 0.498 121.665 121.223 -0.092 0.000 2.046 124 L HA -0.173 4.167 4.340 0.000 0.000 0.208 124 L C 2.365 179.118 176.870 -0.196 0.000 1.077 124 L CA 1.582 56.297 54.840 -0.209 0.000 0.747 124 L CB -0.424 41.566 42.059 -0.116 0.000 0.896 124 L HN 0.269 nan 8.230 nan 0.000 0.432 125 S N -2.616 113.092 115.700 0.012 0.000 2.562 125 S HA -0.056 4.414 4.470 0.000 0.000 0.221 125 S C 1.924 176.564 174.600 0.066 0.000 0.975 125 S CA 0.714 58.987 58.200 0.121 0.000 0.918 125 S CB 0.247 63.513 63.200 0.109 0.000 0.772 125 S HN 0.321 nan 8.310 nan 0.000 0.531 126 S N 0.728 116.427 115.700 -0.002 0.000 2.387 126 S HA 0.104 4.574 4.470 0.000 0.000 0.221 126 S C 1.735 176.326 174.600 -0.015 0.000 1.041 126 S CA 0.726 58.924 58.200 -0.003 0.000 0.959 126 S CB -0.442 62.748 63.200 -0.017 0.000 0.843 126 S HN 0.363 nan 8.310 nan 0.000 0.488 127 V N 0.997 120.862 119.914 -0.082 0.000 2.407 127 V HA -0.086 4.034 4.120 0.000 0.000 0.248 127 V C 1.675 177.721 176.094 -0.079 0.000 1.055 127 V CA 1.458 63.677 62.300 -0.135 0.000 1.049 127 V CB -0.749 30.912 31.823 -0.270 0.000 0.662 127 V HN 0.578 nan 8.190 nan 0.000 0.455 128 Y N 0.108 120.411 120.300 0.005 0.000 2.477 128 Y HA 0.141 4.691 4.550 0.000 0.000 0.303 128 Y C 2.216 178.118 175.900 0.004 0.000 1.202 128 Y CA 0.071 58.174 58.100 0.004 0.000 1.282 128 Y CB -0.410 38.053 38.460 0.005 0.000 1.071 128 Y HN 0.204 nan 8.280 nan 0.000 0.510 129 R N -0.666 119.913 120.500 0.132 0.000 2.102 129 R HA 0.204 4.544 4.340 0.000 0.000 0.208 129 R C 0.502 176.838 176.300 0.059 0.000 1.131 129 R CA 1.102 57.252 56.100 0.083 0.000 1.054 129 R CB 0.197 30.529 30.300 0.053 0.000 0.954 129 R HN 0.257 nan 8.270 nan 0.000 0.465 130 S N 0.000 115.725 115.700 0.042 0.000 2.498 130 S HA 0.000 4.470 4.470 0.000 0.000 0.327 130 S CA 0.000 58.215 58.200 0.026 0.000 1.107 130 S CB 0.000 63.211 63.200 0.019 0.000 0.593 130 S HN 0.000 nan 8.310 nan 0.000 0.517