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 1rfs_1_A DATA FIRST_RESID 53 DATA SEQUENCE TIAKDALGND VIAAEWLKTH APGDRTLTQG LKGDPTYLVV ESDKTLATFG DATA SEQUENCE INAVCTHLGc VVPFNAAENK FICPcHGSQY NNQGRVVRGP APLSLALAHC DATA SEQUENCE DVDDGKVVFV PWTETDFRTG EAPWWSA 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 53 T HA 0.000 nan 4.350 nan 0.000 0.228 53 T C 0.000 174.703 174.700 0.006 0.000 1.109 53 T CA 0.000 62.125 62.100 0.041 0.000 1.349 53 T CB 0.000 68.909 68.868 0.068 0.000 0.612 54 I N 3.046 123.598 120.570 -0.030 0.000 2.533 54 I HA -0.024 nan 4.170 nan 0.000 0.284 54 I C -0.386 175.678 176.117 -0.088 0.000 1.109 54 I CA 0.084 61.332 61.300 -0.086 0.000 1.412 54 I CB 0.275 38.233 38.000 -0.069 0.000 1.396 54 I HN 0.496 8.696 8.210 -0.018 0.000 0.543 55 A N 9.541 132.238 122.820 -0.205 0.000 2.462 55 A HA 0.126 nan 4.320 nan 0.000 0.243 55 A C -2.115 175.395 177.584 -0.124 0.000 1.076 55 A CA 0.297 52.234 52.037 -0.167 0.000 0.773 55 A CB 0.921 19.651 19.000 -0.449 0.000 1.010 55 A HN 0.721 8.676 8.150 -0.325 0.000 0.493 56 K N 1.340 121.710 120.400 -0.050 0.000 2.324 56 K HA 0.686 nan 4.320 nan 0.000 0.253 56 K C -0.986 175.614 176.600 0.000 0.000 0.932 56 K CA -1.755 54.518 56.287 -0.024 0.000 0.799 56 K CB 3.587 36.088 32.500 0.001 0.000 1.154 56 K HN -0.431 7.818 8.250 -0.001 0.000 0.425 57 D N 2.666 123.099 120.400 0.055 0.000 2.380 57 D HA 0.101 nan 4.640 nan 0.000 0.254 57 D C 1.061 177.430 176.300 0.115 0.000 1.288 57 D CA -0.724 53.369 54.000 0.155 0.000 1.008 57 D CB 0.304 41.311 40.800 0.346 0.000 1.099 57 D HN 0.699 9.006 8.370 0.062 0.100 0.537 58 A N -1.345 121.557 122.820 0.137 0.000 2.125 58 A HA -0.126 nan 4.320 nan 0.000 0.219 58 A C 0.914 178.538 177.584 0.067 0.000 1.156 58 A CA 2.554 54.643 52.037 0.086 0.000 0.671 58 A CB -0.274 18.779 19.000 0.089 0.000 0.794 58 A HN 0.537 8.806 8.150 0.199 0.000 0.459 59 L N -3.359 117.911 121.223 0.078 0.000 2.607 59 L HA 0.121 nan 4.340 nan 0.000 0.228 59 L C 0.344 177.243 176.870 0.048 0.000 1.123 59 L CA -0.446 54.428 54.840 0.058 0.000 0.890 59 L CB 0.259 42.354 42.059 0.060 0.000 1.103 59 L HN -0.349 8.111 8.230 0.105 -0.167 0.468 60 G N -1.782 107.047 108.800 0.049 0.000 2.141 60 G HA2 -0.432 nan 3.960 nan 0.000 0.242 60 G HA3 -0.432 nan 3.960 nan 0.000 0.242 60 G C -1.321 173.600 174.900 0.035 0.000 0.982 60 G CA 0.096 45.217 45.100 0.035 0.000 0.662 60 G HN 0.176 8.367 8.290 0.059 0.134 0.527 61 N N 0.571 119.302 118.700 0.052 0.000 2.473 61 N HA 0.164 nan 4.740 nan 0.000 0.291 61 N C -0.952 174.581 175.510 0.038 0.000 1.083 61 N CA -1.148 51.932 53.050 0.049 0.000 0.951 61 N CB 1.336 39.867 38.487 0.072 0.000 1.164 61 N HN -0.224 8.496 8.380 0.070 -0.298 0.480 62 D N 0.883 121.292 120.400 0.014 0.000 2.472 62 D HA -0.045 nan 4.640 nan 0.000 0.237 62 D C 0.142 176.432 176.300 -0.018 0.000 1.141 62 D CA 1.062 55.050 54.000 -0.020 0.000 0.875 62 D CB 0.578 41.362 40.800 -0.026 0.000 1.192 62 D HN 0.170 8.550 8.370 0.016 0.000 0.450 63 V N 3.600 123.454 119.914 -0.100 0.000 2.405 63 V HA 0.069 nan 4.120 nan 0.000 0.264 63 V C -0.659 175.378 176.094 -0.095 0.000 1.048 63 V CA -0.036 62.185 62.300 -0.132 0.000 0.966 63 V CB 0.185 31.724 31.823 -0.474 0.000 1.015 63 V HN 0.458 8.559 8.190 -0.150 0.000 0.477 64 I N 8.399 128.985 120.570 0.027 0.000 2.291 64 I HA 0.221 nan 4.170 nan 0.000 0.290 64 I C 0.029 176.184 176.117 0.063 0.000 1.050 64 I CA -0.751 60.563 61.300 0.023 0.000 1.245 64 I CB 0.044 38.073 38.000 0.047 0.000 1.405 64 I HN 0.176 8.452 8.210 0.110 0.000 0.478 65 A N 9.945 132.763 122.820 -0.003 0.000 1.881 65 A HA -0.441 nan 4.320 nan 0.000 0.219 65 A C 1.198 178.843 177.584 0.101 0.000 1.215 65 A CA 3.917 55.966 52.037 0.021 0.000 0.648 65 A CB -0.633 18.346 19.000 -0.035 0.000 0.832 65 A HN 0.647 8.766 8.150 -0.052 0.000 0.455 66 A N -3.615 119.246 122.820 0.068 0.000 1.940 66 A HA -0.287 nan 4.320 nan 0.000 0.219 66 A C 2.115 179.758 177.584 0.098 0.000 1.176 66 A CA 2.905 54.984 52.037 0.071 0.000 0.631 66 A CB -0.857 18.168 19.000 0.042 0.000 0.814 66 A HN 0.420 8.593 8.150 0.040 0.000 0.446 67 E N -2.332 117.940 120.200 0.120 0.000 2.076 67 E HA -0.167 nan 4.350 nan 0.000 0.190 67 E C 1.976 178.691 176.600 0.192 0.000 0.979 67 E CA 1.830 58.306 56.400 0.127 0.000 0.807 67 E CB -0.230 29.542 29.700 0.120 0.000 0.761 67 E HN -0.674 7.737 8.360 0.113 0.017 0.454 68 W N 0.653 121.988 121.300 0.058 0.000 2.335 68 W HA -0.329 nan 4.660 nan 0.000 0.311 68 W C 2.312 178.943 176.519 0.187 0.000 1.213 68 W CA 3.426 60.839 57.345 0.113 0.000 1.274 68 W CB 0.316 29.741 29.460 -0.060 0.000 1.148 68 W HN 0.147 8.544 8.180 0.362 0.000 0.498 69 L N -4.355 117.043 121.223 0.290 0.000 2.456 69 L HA -0.447 nan 4.340 nan 0.000 0.224 69 L C 0.851 177.772 176.870 0.084 0.000 1.148 69 L CA 2.132 57.078 54.840 0.177 0.000 0.825 69 L CB -0.672 41.472 42.059 0.141 0.000 0.937 69 L HN -0.159 8.250 8.230 0.299 0.000 0.450 70 K N -3.558 116.878 120.400 0.060 0.000 2.262 70 K HA -0.116 nan 4.320 nan 0.000 0.200 70 K C 1.162 177.728 176.600 -0.057 0.000 1.049 70 K CA 2.074 58.365 56.287 0.006 0.000 0.979 70 K CB 0.206 32.711 32.500 0.008 0.000 0.773 70 K HN -0.489 7.637 8.250 0.092 0.179 0.474 71 T N -6.726 107.758 114.554 -0.117 0.000 3.044 71 T HA 0.207 nan 4.350 nan 0.000 0.260 71 T C 0.467 174.827 174.700 -0.566 0.000 1.019 71 T CA -0.590 61.324 62.100 -0.310 0.000 0.921 71 T CB 0.837 69.476 68.868 -0.382 0.000 1.053 71 T HN -0.687 7.418 8.240 -0.054 0.102 0.533 72 H N 3.117 122.015 119.070 -0.287 0.000 2.638 72 H HA 0.225 nan 4.556 nan 0.000 0.317 72 H C -1.322 173.945 175.328 -0.100 0.000 1.006 72 H CA -1.331 54.560 56.048 -0.263 0.000 1.222 72 H CB 1.210 30.701 29.762 -0.453 0.000 1.419 72 H HN -0.525 7.706 8.280 -0.082 0.000 0.489 73 A N 5.842 128.658 122.820 -0.007 0.000 2.466 73 A HA 0.017 nan 4.320 nan 0.000 0.238 73 A C -2.032 175.583 177.584 0.052 0.000 1.074 73 A CA -1.808 50.239 52.037 0.015 0.000 0.774 73 A CB -0.689 18.310 19.000 -0.001 0.000 1.015 73 A HN 0.485 8.601 8.150 -0.056 0.000 0.498 74 P HA -0.266 nan 4.420 nan 0.000 0.264 74 P C -0.419 176.911 177.300 0.050 0.000 1.183 74 P CA 1.446 64.576 63.100 0.050 0.000 0.763 74 P CB -0.130 31.594 31.700 0.039 0.000 0.807 75 G N 4.126 112.955 108.800 0.048 0.000 2.176 75 G HA2 -0.518 nan 3.960 nan 0.000 0.253 75 G HA3 -0.518 nan 3.960 nan 0.000 0.253 75 G C -0.660 174.261 174.900 0.035 0.000 0.979 75 G CA -0.212 44.912 45.100 0.040 0.000 0.641 75 G HN 0.654 8.853 8.290 0.046 0.119 0.530 76 D N 0.680 121.119 120.400 0.065 0.000 2.414 76 D HA -0.099 nan 4.640 nan 0.000 0.242 76 D C -1.291 175.047 176.300 0.062 0.000 1.129 76 D CA 0.112 54.170 54.000 0.097 0.000 0.885 76 D CB 1.255 42.153 40.800 0.164 0.000 1.198 76 D HN -0.238 8.108 8.370 0.077 0.071 0.437 77 R N 2.116 122.651 120.500 0.058 0.000 2.468 77 R HA 0.448 nan 4.340 nan 0.000 0.302 77 R C -1.245 175.278 176.300 0.373 0.000 1.041 77 R CA -1.234 54.896 56.100 0.051 0.000 0.899 77 R CB 1.825 31.814 30.300 -0.517 0.000 1.167 77 R HN -0.004 8.331 8.270 0.108 0.000 0.483 78 T N 6.018 120.860 114.554 0.480 0.000 2.876 78 T HA 0.404 nan 4.350 nan 0.000 0.289 78 T C -1.470 173.392 174.700 0.270 0.000 1.014 78 T CA -0.760 61.608 62.100 0.446 0.000 0.986 78 T CB 2.906 72.064 68.868 0.483 0.000 1.021 78 T HN 0.104 8.602 8.240 0.430 0.000 0.458 79 L N 4.896 126.133 121.223 0.025 0.000 2.397 79 L HA 0.478 nan 4.340 nan 0.000 0.271 79 L C -0.614 176.231 176.870 -0.042 0.000 1.148 79 L CA 0.271 54.964 54.840 -0.244 0.000 0.825 79 L CB 0.597 42.471 42.059 -0.309 0.000 1.117 79 L HN 0.381 8.673 8.230 0.103 0.000 0.456 80 T N -1.611 112.888 114.554 -0.091 0.000 2.838 80 T HA 0.480 nan 4.350 nan 0.000 0.292 80 T C -1.861 172.817 174.700 -0.038 0.000 1.113 80 T CA -1.975 60.110 62.100 -0.024 0.000 1.008 80 T CB 3.359 72.204 68.868 -0.039 0.000 1.259 80 T HN 0.376 8.400 8.240 -0.180 0.108 0.520 81 Q N 1.438 121.240 119.800 0.004 0.000 2.322 81 Q HA 0.441 nan 4.340 nan 0.000 0.256 81 Q C -0.285 175.746 176.000 0.051 0.000 0.960 81 Q CA -1.112 54.688 55.803 -0.007 0.000 0.934 81 Q CB 1.549 30.288 28.738 0.002 0.000 1.200 81 Q HN 0.467 8.633 8.270 0.014 0.112 0.435 82 G N 4.291 113.066 108.800 -0.042 0.000 2.940 82 G HA2 0.419 nan 3.960 nan 0.000 0.164 82 G HA3 0.419 nan 3.960 nan 0.000 0.164 82 G C -1.709 173.181 174.900 -0.018 0.000 1.326 82 G CA -2.058 43.017 45.100 -0.042 0.000 1.020 82 G HN 0.773 8.882 8.290 -0.116 0.111 0.586 83 L N -1.025 120.154 121.223 -0.074 0.000 2.540 83 L HA -0.285 nan 4.340 nan 0.000 0.276 83 L C 0.736 177.580 176.870 -0.044 0.000 1.212 83 L CA 0.836 55.661 54.840 -0.026 0.000 0.893 83 L CB 0.155 42.193 42.059 -0.036 0.000 1.138 83 L HN 0.124 8.231 8.230 -0.203 0.000 0.491 84 K N 2.487 122.879 120.400 -0.013 0.000 3.130 84 K HA -0.427 nan 4.320 nan 0.000 0.282 84 K C -0.027 176.559 176.600 -0.024 0.000 1.145 84 K CA 0.433 56.712 56.287 -0.014 0.000 0.831 84 K CB -1.891 30.600 32.500 -0.015 0.000 1.226 84 K HN 0.731 8.984 8.250 0.005 0.000 0.478 85 G N -3.667 105.117 108.800 -0.026 0.000 2.179 85 G HA2 -0.456 nan 3.960 nan 0.000 0.260 85 G HA3 -0.456 nan 3.960 nan 0.000 0.260 85 G C 0.053 174.917 174.900 -0.060 0.000 0.977 85 G CA -0.085 44.996 45.100 -0.031 0.000 0.641 85 G HN -0.175 8.060 8.290 -0.018 0.044 0.533 86 D N 3.362 123.708 120.400 -0.089 0.000 2.458 86 D HA 0.228 nan 4.640 nan 0.000 0.243 86 D C -1.353 174.845 176.300 -0.171 0.000 1.146 86 D CA -0.867 53.057 54.000 -0.126 0.000 0.877 86 D CB 0.034 40.741 40.800 -0.156 0.000 1.176 86 D HN -0.468 7.782 8.370 -0.085 0.069 0.461 87 P HA -0.010 nan 4.420 nan 0.000 0.267 87 P C -1.220 175.887 177.300 -0.322 0.000 1.209 87 P CA 0.173 63.143 63.100 -0.218 0.000 0.763 87 P CB 0.093 31.675 31.700 -0.196 0.000 0.816 88 T N 5.636 119.967 114.554 -0.371 0.000 2.881 88 T HA 0.482 nan 4.350 nan 0.000 0.290 88 T C -0.860 173.619 174.700 -0.369 0.000 1.000 88 T CA 0.084 61.905 62.100 -0.465 0.000 0.978 88 T CB 3.275 71.682 68.868 -0.769 0.000 0.997 88 T HN 0.689 8.643 8.240 -0.295 0.110 0.443 89 Y N 5.232 125.405 120.300 -0.211 0.000 2.402 89 Y HA 0.173 nan 4.550 nan 0.000 0.333 89 Y C -0.829 175.038 175.900 -0.056 0.000 1.076 89 Y CA 0.602 58.648 58.100 -0.089 0.000 1.299 89 Y CB 0.583 38.998 38.460 -0.076 0.000 1.197 89 Y HN 0.928 9.003 8.280 -0.169 0.104 0.517 90 L N 6.317 127.634 121.223 0.157 0.000 2.275 90 L HA 0.474 nan 4.340 nan 0.000 0.288 90 L C -2.204 174.716 176.870 0.083 0.000 1.046 90 L CA -1.027 53.842 54.840 0.048 0.000 0.805 90 L CB 2.021 43.944 42.059 -0.227 0.000 1.193 90 L HN 0.537 8.874 8.230 0.179 0.000 0.426 91 V N 7.238 127.139 119.914 -0.022 0.000 2.495 91 V HA 0.443 nan 4.120 nan 0.000 0.298 91 V C -1.486 174.605 176.094 -0.005 0.000 1.031 91 V CA -1.476 60.803 62.300 -0.034 0.000 0.871 91 V CB 2.095 33.818 31.823 -0.167 0.000 0.988 91 V HN 0.104 8.238 8.190 -0.094 0.000 0.432 92 V N 7.502 127.455 119.914 0.065 0.000 2.385 92 V HA 0.324 nan 4.120 nan 0.000 0.269 92 V C 0.203 176.320 176.094 0.037 0.000 1.043 92 V CA -1.051 61.298 62.300 0.082 0.000 0.906 92 V CB -0.522 31.386 31.823 0.142 0.000 0.995 92 V HN 0.514 8.752 8.190 0.080 0.000 0.467 93 E N 8.373 128.588 120.200 0.025 0.000 2.410 93 E HA -0.023 nan 4.350 nan 0.000 0.255 93 E C 1.139 177.762 176.600 0.038 0.000 1.194 93 E CA -0.504 55.911 56.400 0.026 0.000 0.955 93 E CB 0.917 30.634 29.700 0.028 0.000 0.988 93 E HN 0.745 9.120 8.360 0.024 0.000 0.461 94 S N 0.633 116.357 115.700 0.040 0.000 2.383 94 S HA -0.276 nan 4.470 nan 0.000 0.229 94 S C -0.013 174.609 174.600 0.037 0.000 1.030 94 S CA 3.091 61.316 58.200 0.040 0.000 1.002 94 S CB -0.063 63.163 63.200 0.043 0.000 0.829 94 S HN 0.478 8.814 8.310 0.044 0.000 0.467 95 D N -2.305 118.117 120.400 0.036 0.000 2.352 95 D HA 0.027 nan 4.640 nan 0.000 0.236 95 D C -0.991 175.329 176.300 0.033 0.000 1.148 95 D CA -0.767 53.252 54.000 0.032 0.000 0.844 95 D CB -0.865 39.953 40.800 0.031 0.000 0.933 95 D HN -0.432 7.940 8.370 0.038 0.021 0.507 96 K N -3.006 117.417 120.400 0.038 0.000 3.125 96 K HA -0.448 nan 4.320 nan 0.000 0.268 96 K C -1.325 175.303 176.600 0.046 0.000 1.078 96 K CA 0.704 57.018 56.287 0.044 0.000 0.775 96 K CB -1.341 31.181 32.500 0.038 0.000 1.253 96 K HN -0.158 7.934 8.250 0.039 0.182 0.486 97 T N -6.849 107.731 114.554 0.042 0.000 2.906 97 T HA 0.307 nan 4.350 nan 0.000 0.295 97 T C -1.421 173.297 174.700 0.030 0.000 1.075 97 T CA -2.189 59.933 62.100 0.035 0.000 1.005 97 T CB 2.939 71.822 68.868 0.025 0.000 1.136 97 T HN -0.393 7.951 8.240 0.040 -0.080 0.498 98 L N 0.592 121.824 121.223 0.015 0.000 2.397 98 L HA 0.236 nan 4.340 nan 0.000 0.271 98 L C -0.108 176.738 176.870 -0.040 0.000 1.148 98 L CA -0.482 54.348 54.840 -0.017 0.000 0.825 98 L CB 0.526 42.549 42.059 -0.060 0.000 1.117 98 L HN 0.303 8.541 8.230 0.014 0.000 0.456 99 A N 2.899 125.665 122.820 -0.091 0.000 2.425 99 A HA 0.083 nan 4.320 nan 0.000 0.242 99 A C 0.807 178.340 177.584 -0.084 0.000 1.077 99 A CA 0.375 52.328 52.037 -0.140 0.000 0.781 99 A CB 1.053 19.815 19.000 -0.398 0.000 1.020 99 A HN 0.362 8.450 8.150 -0.103 0.000 0.494 100 T N -3.675 110.910 114.554 0.051 0.000 3.148 100 T HA 0.085 nan 4.350 nan 0.000 0.253 100 T C -0.858 174.058 174.700 0.361 0.000 1.134 100 T CA 0.871 63.077 62.100 0.177 0.000 1.051 100 T CB -0.354 68.632 68.868 0.196 0.000 0.959 100 T HN 0.635 8.931 8.240 0.093 0.000 0.525 101 F N -2.459 117.595 119.950 0.174 0.000 2.613 101 F HA 0.788 nan 4.527 nan 0.000 0.310 101 F C -2.115 173.783 175.800 0.164 0.000 1.085 101 F CA -3.126 55.008 58.000 0.223 0.000 0.945 101 F CB 2.984 42.094 39.000 0.183 0.000 1.298 101 F HN -0.911 7.189 8.300 -0.203 0.078 0.455 102 G N -1.122 107.793 108.800 0.193 0.000 2.432 102 G HA2 0.643 nan 3.960 nan 0.000 0.331 102 G HA3 0.643 nan 3.960 nan 0.000 0.331 102 G C -2.311 172.537 174.900 -0.087 0.000 1.170 102 G CA -2.154 42.937 45.100 -0.016 0.000 0.943 102 G HN 0.559 8.923 8.290 0.309 0.111 0.483 103 I N -0.128 120.354 120.570 -0.147 0.000 2.354 103 I HA 0.137 nan 4.170 nan 0.000 0.286 103 I C -1.028 174.900 176.117 -0.314 0.000 1.007 103 I CA -1.135 60.040 61.300 -0.208 0.000 1.167 103 I CB 1.461 39.337 38.000 -0.207 0.000 1.320 103 I HN -0.296 7.843 8.210 -0.117 0.000 0.458 104 N N 9.123 127.569 118.700 -0.423 0.000 2.434 104 N HA -0.180 nan 4.740 nan 0.000 0.268 104 N C -0.196 175.108 175.510 -0.343 0.000 1.256 104 N CA 0.844 53.650 53.050 -0.408 0.000 0.914 104 N CB 0.572 38.788 38.487 -0.451 0.000 1.088 104 N HN 0.198 8.289 8.380 -0.481 0.000 0.478 105 A N 5.577 128.227 122.820 -0.284 0.000 2.252 105 A HA 0.025 nan 4.320 nan 0.000 0.207 105 A C -0.317 177.178 177.584 -0.147 0.000 1.194 105 A CA 0.228 52.144 52.037 -0.201 0.000 0.809 105 A CB 0.433 19.314 19.000 -0.199 0.000 0.814 105 A HN 0.641 8.497 8.150 -0.313 0.106 0.482 106 V N -0.118 119.708 119.914 -0.147 0.000 2.415 106 V HA -0.020 nan 4.120 nan 0.000 0.267 106 V C -0.405 175.672 176.094 -0.030 0.000 1.042 106 V CA 0.053 62.314 62.300 -0.065 0.000 1.000 106 V CB -1.537 30.258 31.823 -0.048 0.000 1.015 106 V HN -0.484 7.825 8.190 -0.188 -0.233 0.478 107 C N 9.848 129.167 119.300 0.031 0.000 2.563 107 C HA -0.121 nan 4.460 nan 0.000 0.411 107 C C 2.239 177.317 174.990 0.146 0.000 1.386 107 C CA 1.038 60.137 59.018 0.134 0.000 1.703 107 C CB 0.895 28.769 27.740 0.223 0.000 2.596 107 C HN 0.389 8.645 8.230 0.043 0.000 0.605 108 T N 6.718 121.390 114.554 0.196 0.000 3.148 108 T HA -0.002 nan 4.350 nan 0.000 0.253 108 T C 0.179 174.928 174.700 0.082 0.000 1.134 108 T CA 1.528 63.676 62.100 0.081 0.000 1.051 108 T CB -0.440 68.393 68.868 -0.059 0.000 0.959 108 T HN 0.374 8.812 8.240 0.330 0.000 0.525 109 H N 2.163 121.268 119.070 0.059 0.000 2.273 109 H HA -0.083 nan 4.556 nan 0.000 0.317 109 H C -0.362 174.985 175.328 0.032 0.000 1.062 109 H CA 2.289 58.354 56.048 0.027 0.000 1.419 109 H CB 0.872 30.670 29.762 0.061 0.000 1.442 109 H HN -0.516 7.863 8.280 0.284 0.072 0.542 110 L N -1.639 119.494 121.223 -0.150 0.000 3.135 110 L HA 0.216 nan 4.340 nan 0.000 0.279 110 L C -0.484 176.378 176.870 -0.013 0.000 1.200 110 L CA -0.361 54.367 54.840 -0.186 0.000 1.016 110 L CB 1.137 43.040 42.059 -0.260 0.000 1.391 110 L HN -0.238 8.065 8.230 0.122 0.000 0.588 111 G N -1.496 107.332 108.800 0.046 0.000 2.131 111 G HA2 -0.395 nan 3.960 nan 0.000 0.223 111 G HA3 -0.395 nan 3.960 nan 0.000 0.223 111 G C -0.454 174.475 174.900 0.049 0.000 0.990 111 G CA 0.298 45.424 45.100 0.043 0.000 0.671 111 G HN -0.500 7.838 8.290 0.080 0.000 0.521 112 c N -0.462 118.185 118.600 0.078 0.000 2.656 112 c HA 0.085 nan 4.570 nan 0.000 0.391 112 c C -0.414 173.712 174.090 0.060 0.000 1.300 112 c CA -0.198 56.169 56.329 0.064 0.000 2.302 112 c CB 0.950 43.503 42.510 0.071 0.000 2.655 112 c HN -0.227 8.071 8.230 0.114 0.000 0.656 113 V N 2.166 122.107 119.914 0.047 0.000 2.432 113 V HA 0.294 nan 4.120 nan 0.000 0.271 113 V C -0.103 176.053 176.094 0.103 0.000 1.046 113 V CA 0.480 62.805 62.300 0.041 0.000 0.945 113 V CB -0.113 31.716 31.823 0.010 0.000 0.992 113 V HN 0.169 8.383 8.190 0.039 0.000 0.471 114 V N 9.738 129.737 119.914 0.141 0.000 2.432 114 V HA 0.238 nan 4.120 nan 0.000 0.271 114 V C -1.457 174.888 176.094 0.418 0.000 1.046 114 V CA -2.280 60.171 62.300 0.251 0.000 0.945 114 V CB 0.290 32.260 31.823 0.245 0.000 0.992 114 V HN 0.420 8.660 8.190 0.084 0.000 0.471 115 P HA 0.414 nan 4.420 nan 0.000 0.278 115 P C -2.225 175.351 177.300 0.460 0.000 1.258 115 P CA -0.897 62.467 63.100 0.440 0.000 0.811 115 P CB 1.402 33.252 31.700 0.249 0.000 1.063 116 F N 0.251 120.303 119.950 0.169 0.000 2.404 116 F HA 0.204 nan 4.527 nan 0.000 0.339 116 F C -1.403 174.310 175.800 -0.145 0.000 1.105 116 F CA -1.643 56.222 58.000 -0.224 0.000 1.087 116 F CB 1.826 40.539 39.000 -0.478 0.000 1.143 116 F HN -0.295 8.310 8.300 0.508 0.000 0.491 117 N N 7.280 125.450 118.700 -0.883 0.000 2.609 117 N HA 0.158 nan 4.740 nan 0.000 0.234 117 N C -0.394 174.459 175.510 -1.095 0.000 1.001 117 N CA -1.433 51.213 53.050 -0.673 0.000 0.926 117 N CB 0.539 38.787 38.487 -0.398 0.000 1.130 117 N HN 0.711 8.332 8.380 -1.088 0.107 0.510 118 A N 6.928 129.265 122.820 -0.806 0.000 1.933 118 A HA -0.206 nan 4.320 nan 0.000 0.218 118 A C 0.857 178.250 177.584 -0.319 0.000 1.175 118 A CA 2.754 54.469 52.037 -0.536 0.000 0.628 118 A CB -0.500 18.436 19.000 -0.108 0.000 0.814 118 A HN 0.570 8.422 8.150 -0.496 0.000 0.444 119 A N -1.516 121.155 122.820 -0.248 0.000 1.940 119 A HA -0.221 nan 4.320 nan 0.000 0.219 119 A C 1.463 178.954 177.584 -0.156 0.000 1.176 119 A CA 2.172 54.116 52.037 -0.155 0.000 0.631 119 A CB 0.069 18.997 19.000 -0.119 0.000 0.814 119 A HN 0.118 8.143 8.150 -0.258 -0.029 0.446 120 E N -5.325 114.741 120.200 -0.224 0.000 2.526 120 E HA 0.103 nan 4.350 nan 0.000 0.208 120 E C -0.371 176.116 176.600 -0.189 0.000 0.997 120 E CA -0.509 55.787 56.400 -0.172 0.000 0.961 120 E CB 1.138 30.748 29.700 -0.150 0.000 1.030 120 E HN -0.481 7.949 8.360 -0.307 -0.254 0.483 121 N N -1.470 117.038 118.700 -0.321 0.000 2.738 121 N HA -0.376 nan 4.740 nan 0.000 0.249 121 N C -2.168 173.249 175.510 -0.154 0.000 1.047 121 N CA 1.566 54.491 53.050 -0.209 0.000 0.707 121 N CB -0.851 37.641 38.487 0.009 0.000 0.937 121 N HN -0.080 7.915 8.380 -0.453 0.113 0.545 122 K N -3.997 116.171 120.400 -0.386 0.000 2.508 122 K HA 0.485 nan 4.320 nan 0.000 0.260 122 K C -1.887 174.555 176.600 -0.262 0.000 0.949 122 K CA -1.272 54.919 56.287 -0.159 0.000 0.834 122 K CB 4.399 36.859 32.500 -0.065 0.000 1.365 122 K HN -0.743 7.079 8.250 -0.713 0.000 0.437 123 F N 0.564 120.639 119.950 0.208 0.000 2.410 123 F HA 0.619 nan 4.527 nan 0.000 0.349 123 F C -0.863 175.081 175.800 0.241 0.000 1.117 123 F CA -0.404 57.739 58.000 0.239 0.000 1.104 123 F CB 1.563 40.705 39.000 0.237 0.000 1.122 123 F HN 0.538 9.098 8.300 0.433 0.000 0.483 124 I N 3.329 124.075 120.570 0.294 0.000 2.447 124 I HA 0.322 nan 4.170 nan 0.000 0.287 124 I C -1.098 175.138 176.117 0.198 0.000 1.023 124 I CA -1.321 60.095 61.300 0.193 0.000 1.083 124 I CB 2.925 40.963 38.000 0.064 0.000 1.245 124 I HN 0.143 8.506 8.210 0.255 0.000 0.434 125 C N 9.562 128.986 119.300 0.206 0.000 2.566 125 C HA 0.338 nan 4.460 nan 0.000 0.393 125 C C 0.031 175.071 174.990 0.084 0.000 1.309 125 C CA -2.832 56.291 59.018 0.175 0.000 1.801 125 C CB -0.297 27.574 27.740 0.218 0.000 2.493 125 C HN 0.804 9.153 8.230 0.199 0.000 0.575 126 P HA 0.064 nan 4.420 nan 0.000 0.229 126 P C -0.513 176.751 177.300 -0.060 0.000 1.160 126 P CA 1.722 64.827 63.100 0.009 0.000 0.777 126 P CB -0.154 31.558 31.700 0.021 0.000 0.814 127 c N -2.059 116.480 118.600 -0.101 0.000 2.508 127 c HA -0.130 nan 4.570 nan 0.000 0.280 127 c C 1.005 174.723 174.090 -0.620 0.000 1.262 127 c CA 2.319 58.436 56.329 -0.354 0.000 1.706 127 c CB -0.186 42.129 42.510 -0.324 0.000 2.078 127 c HN -0.051 8.122 8.230 -0.024 0.043 0.480 128 H N -2.477 116.634 119.070 0.069 0.000 3.052 128 H HA 0.089 nan 4.556 nan 0.000 0.257 128 H C 0.034 175.341 175.328 -0.035 0.000 1.193 128 H CA -1.097 54.959 56.048 0.012 0.000 1.072 128 H CB 0.696 30.452 29.762 -0.009 0.000 1.685 128 H HN -0.209 8.059 8.280 -0.019 0.000 0.630 129 G N -0.316 108.508 108.800 0.040 0.000 2.143 129 G HA2 -0.395 nan 3.960 nan 0.000 0.249 129 G HA3 -0.395 nan 3.960 nan 0.000 0.249 129 G C -1.132 173.756 174.900 -0.021 0.000 0.981 129 G CA 0.233 45.339 45.100 0.010 0.000 0.665 129 G HN -0.336 7.969 8.290 0.026 0.000 0.528 130 S N 0.399 116.087 115.700 -0.021 0.000 2.558 130 S HA -0.110 nan 4.470 nan 0.000 0.288 130 S C -0.892 173.604 174.600 -0.174 0.000 1.318 130 S CA 1.701 59.817 58.200 -0.141 0.000 1.056 130 S CB 0.494 63.625 63.200 -0.115 0.000 0.853 130 S HN -0.284 8.048 8.310 0.036 0.000 0.505 131 Q N 2.113 121.700 119.800 -0.354 0.000 2.394 131 Q HA 0.887 nan 4.340 nan 0.000 0.273 131 Q C -1.329 174.418 176.000 -0.422 0.000 1.089 131 Q CA -0.902 54.770 55.803 -0.219 0.000 0.812 131 Q CB 4.404 33.083 28.738 -0.099 0.000 1.353 131 Q HN 0.191 8.104 8.270 -0.416 0.108 0.438 132 Y N -0.851 119.535 120.300 0.143 0.000 2.534 132 Y HA 0.486 nan 4.550 nan 0.000 0.345 132 Y C -1.182 174.851 175.900 0.221 0.000 1.031 132 Y CA -1.726 56.478 58.100 0.173 0.000 1.022 132 Y CB 3.631 42.218 38.460 0.213 0.000 1.292 132 Y HN 0.795 9.278 8.280 0.339 0.000 0.459 133 N N 2.465 121.359 118.700 0.324 0.000 2.285 133 N HA 0.037 nan 4.740 nan 0.000 0.262 133 N C 1.446 177.174 175.510 0.363 0.000 1.299 133 N CA -0.519 52.680 53.050 0.249 0.000 0.930 133 N CB 0.463 39.045 38.487 0.158 0.000 1.157 133 N HN 0.555 9.104 8.380 0.282 0.000 0.532 134 N N -1.761 117.103 118.700 0.273 0.000 2.573 134 N HA -0.268 nan 4.740 nan 0.000 0.187 134 N C 0.798 176.561 175.510 0.421 0.000 1.107 134 N CA 2.363 55.599 53.050 0.310 0.000 0.918 134 N CB -0.748 37.873 38.487 0.223 0.000 0.966 134 N HN 0.398 8.898 8.380 0.201 0.000 0.448 135 Q N -2.341 117.679 119.800 0.366 0.000 2.247 135 Q HA 0.141 nan 4.340 nan 0.000 0.211 135 Q C 0.400 176.514 176.000 0.190 0.000 0.861 135 Q CA -0.555 55.452 55.803 0.340 0.000 0.949 135 Q CB 0.881 29.743 28.738 0.206 0.000 1.115 135 Q HN -0.074 8.626 8.270 0.297 -0.252 0.507 136 G N -0.709 108.238 108.800 0.244 0.000 2.176 136 G HA2 -0.517 nan 3.960 nan 0.000 0.253 136 G HA3 -0.517 nan 3.960 nan 0.000 0.253 136 G C -1.529 173.449 174.900 0.131 0.000 0.979 136 G CA 0.011 45.137 45.100 0.043 0.000 0.641 136 G HN 0.327 8.747 8.290 0.437 0.132 0.530 137 R N 0.390 120.976 120.500 0.143 0.000 2.442 137 R HA 0.152 nan 4.340 nan 0.000 0.291 137 R C -0.877 175.562 176.300 0.231 0.000 1.069 137 R CA 0.035 56.211 56.100 0.126 0.000 1.022 137 R CB 1.139 31.459 30.300 0.032 0.000 0.976 137 R HN -0.370 8.219 8.270 0.133 -0.239 0.443 138 V N 6.721 126.767 119.914 0.220 0.000 2.599 138 V HA -0.078 nan 4.120 nan 0.000 0.300 138 V C -0.699 175.369 176.094 -0.043 0.000 1.034 138 V CA 1.791 64.121 62.300 0.050 0.000 1.115 138 V CB 0.259 32.072 31.823 -0.017 0.000 0.934 138 V HN -0.143 8.165 8.190 0.196 0.000 0.485 139 V N 8.675 128.511 119.914 -0.129 0.000 3.484 139 V HA 0.282 nan 4.120 nan 0.000 0.252 139 V C -0.587 175.435 176.094 -0.119 0.000 1.282 139 V CA 1.142 63.392 62.300 -0.083 0.000 1.104 139 V CB 2.180 33.984 31.823 -0.032 0.000 0.868 139 V HN 0.951 8.876 8.190 -0.269 0.104 0.457 140 R N -1.461 118.921 120.500 -0.197 0.000 2.604 140 R HA 0.309 nan 4.340 nan 0.000 0.270 140 R C -1.169 175.000 176.300 -0.217 0.000 1.052 140 R CA -1.141 54.858 56.100 -0.168 0.000 0.902 140 R CB 4.180 34.402 30.300 -0.131 0.000 1.233 140 R HN -0.216 7.872 8.270 -0.304 0.000 0.455 141 G N 4.164 112.863 108.800 -0.168 0.000 2.611 141 G HA2 0.033 nan 3.960 nan 0.000 0.273 141 G HA3 0.033 nan 3.960 nan 0.000 0.273 141 G C -1.462 173.321 174.900 -0.195 0.000 1.305 141 G CA -0.855 44.138 45.100 -0.180 0.000 1.010 141 G HN 0.305 8.514 8.290 -0.134 0.000 0.509 142 P HA -0.060 nan 4.420 nan 0.000 0.229 142 P C -0.885 176.286 177.300 -0.216 0.000 1.160 142 P CA 0.048 62.948 63.100 -0.334 0.000 0.777 142 P CB 0.547 31.825 31.700 -0.703 0.000 0.814 143 A N 1.668 124.402 122.820 -0.144 0.000 2.548 143 A HA -0.071 nan 4.320 nan 0.000 0.247 143 A C -0.610 176.926 177.584 -0.080 0.000 1.067 143 A CA -1.099 50.928 52.037 -0.016 0.000 0.757 143 A CB -0.228 18.800 19.000 0.046 0.000 0.996 143 A HN -0.115 7.889 8.150 -0.176 0.040 0.504 144 P HA 0.088 nan 4.420 nan 0.000 0.239 144 P C -1.281 175.927 177.300 -0.153 0.000 1.188 144 P CA 0.541 63.571 63.100 -0.117 0.000 0.794 144 P CB 0.792 32.418 31.700 -0.123 0.000 0.937 145 L N -1.176 119.931 121.223 -0.194 0.000 2.333 145 L HA 0.238 nan 4.340 nan 0.000 0.263 145 L C -1.029 175.883 176.870 0.070 0.000 1.014 145 L CA -1.771 52.916 54.840 -0.254 0.000 0.820 145 L CB 2.978 44.461 42.059 -0.962 0.000 1.352 145 L HN -0.722 7.376 8.230 -0.154 0.040 0.421 146 S N -0.354 115.475 115.700 0.215 0.000 2.593 146 S HA 0.070 nan 4.470 nan 0.000 0.269 146 S C 0.055 174.846 174.600 0.318 0.000 1.334 146 S CA 0.704 59.102 58.200 0.330 0.000 1.015 146 S CB 0.551 63.896 63.200 0.243 0.000 0.912 146 S HN 0.038 8.463 8.310 0.191 0.000 0.541 147 L N 0.351 121.552 121.223 -0.037 0.000 2.485 147 L HA -0.159 nan 4.340 nan 0.000 0.275 147 L C -0.725 175.950 176.870 -0.325 0.000 1.207 147 L CA 0.757 55.441 54.840 -0.261 0.000 0.855 147 L CB 0.040 41.746 42.059 -0.589 0.000 1.114 147 L HN 0.413 8.591 8.230 -0.085 0.000 0.485 148 A N 2.015 124.527 122.820 -0.512 0.000 2.406 148 A HA -0.042 nan 4.320 nan 0.000 0.243 148 A C -1.341 175.454 177.584 -1.314 0.000 1.082 148 A CA 0.223 51.386 52.037 -1.456 0.000 0.786 148 A CB 0.685 18.817 19.000 -1.448 0.000 1.029 148 A HN 0.408 8.384 8.150 -0.289 0.000 0.495 149 L N -1.819 118.350 121.223 -1.758 0.000 2.286 149 L HA 0.878 nan 4.340 nan 0.000 0.265 149 L C -1.356 175.235 176.870 -0.465 0.000 1.012 149 L CA -1.721 52.606 54.840 -0.854 0.000 0.818 149 L CB 3.620 45.120 42.059 -0.931 0.000 1.337 149 L HN 0.122 6.448 8.230 -3.172 0.000 0.438 150 A N -3.759 118.995 122.820 -0.110 0.000 2.549 150 A HA 0.504 nan 4.320 nan 0.000 0.297 150 A C -1.481 176.325 177.584 0.369 0.000 1.061 150 A CA -0.984 51.121 52.037 0.112 0.000 0.690 150 A CB 3.250 22.187 19.000 -0.104 0.000 1.287 150 A HN -0.009 8.107 8.150 -0.057 0.000 0.402 151 H N 0.148 119.526 119.070 0.513 0.000 2.582 151 H HA 0.216 nan 4.556 nan 0.000 0.345 151 H C -1.197 174.347 175.328 0.360 0.000 1.104 151 H CA 0.475 56.780 56.048 0.429 0.000 1.390 151 H CB 1.521 31.386 29.762 0.171 0.000 1.461 151 H HN 0.527 9.070 8.280 0.438 0.000 0.551 152 C N 5.405 124.940 119.300 0.392 0.000 2.301 152 C HA 0.371 nan 4.460 nan 0.000 0.323 152 C C -1.680 173.337 174.990 0.044 0.000 1.265 152 C CA -1.599 57.519 59.018 0.166 0.000 1.503 152 C CB 0.016 27.828 27.740 0.120 0.000 2.195 152 C HN 0.323 8.700 8.230 0.415 0.102 0.477 153 D N 7.200 127.570 120.400 -0.050 0.000 2.531 153 D HA 0.329 nan 4.640 nan 0.000 0.244 153 D C -2.382 173.845 176.300 -0.122 0.000 1.090 153 D CA -1.597 52.366 54.000 -0.061 0.000 0.989 153 D CB 4.125 44.902 40.800 -0.038 0.000 1.433 153 D HN 0.535 8.839 8.370 -0.111 0.000 0.492 154 V N -0.012 119.845 119.914 -0.095 0.000 2.487 154 V HA 0.350 nan 4.120 nan 0.000 0.298 154 V C -1.475 174.573 176.094 -0.077 0.000 1.028 154 V CA -1.265 60.974 62.300 -0.103 0.000 0.860 154 V CB 2.174 33.947 31.823 -0.084 0.000 0.991 154 V HN 0.026 8.174 8.190 -0.070 0.000 0.427 155 D N 6.952 127.304 120.400 -0.079 0.000 2.549 155 D HA 0.215 nan 4.640 nan 0.000 0.251 155 D C -0.652 175.617 176.300 -0.052 0.000 1.153 155 D CA -1.009 52.955 54.000 -0.059 0.000 0.861 155 D CB 2.940 43.705 40.800 -0.058 0.000 1.207 155 D HN 0.909 9.114 8.370 -0.098 0.106 0.543 156 D N 6.684 127.060 120.400 -0.039 0.000 2.689 156 D HA -0.328 nan 4.640 nan 0.000 0.237 156 D C 0.149 176.429 176.300 -0.032 0.000 1.148 156 D CA 0.462 54.443 54.000 -0.031 0.000 0.656 156 D CB -0.411 40.373 40.800 -0.027 0.000 1.050 156 D HN 0.382 8.730 8.370 -0.037 0.000 0.426 157 G N -4.757 104.022 108.800 -0.036 0.000 2.212 157 G HA2 -0.464 nan 3.960 nan 0.000 0.266 157 G HA3 -0.464 nan 3.960 nan 0.000 0.266 157 G C -0.983 173.887 174.900 -0.050 0.000 0.978 157 G CA 0.020 45.101 45.100 -0.033 0.000 0.632 157 G HN 0.046 8.309 8.290 -0.037 0.004 0.537 158 K N 0.319 120.677 120.400 -0.070 0.000 2.138 158 K HA 0.556 nan 4.320 nan 0.000 0.263 158 K C -0.964 175.540 176.600 -0.160 0.000 0.965 158 K CA -1.199 55.026 56.287 -0.103 0.000 0.868 158 K CB 1.844 34.291 32.500 -0.089 0.000 1.083 158 K HN -0.521 7.488 8.250 -0.063 0.202 0.443 159 V N 3.713 123.482 119.914 -0.242 0.000 2.555 159 V HA 0.498 nan 4.120 nan 0.000 0.286 159 V C -0.736 175.110 176.094 -0.412 0.000 1.044 159 V CA 0.730 62.810 62.300 -0.366 0.000 1.026 159 V CB -0.490 31.010 31.823 -0.538 0.000 0.981 159 V HN 0.389 8.436 8.190 -0.237 0.000 0.480 160 V N 1.915 121.599 119.914 -0.385 0.000 2.656 160 V HA 0.947 nan 4.120 nan 0.000 0.307 160 V C -1.559 174.348 176.094 -0.313 0.000 1.051 160 V CA -3.005 59.113 62.300 -0.304 0.000 0.893 160 V CB 2.478 34.222 31.823 -0.133 0.000 0.999 160 V HN 0.947 8.825 8.190 -0.334 0.112 0.426 161 F N 5.614 125.544 119.950 -0.034 0.000 2.422 161 F HA 0.750 nan 4.527 nan 0.000 0.333 161 F C -0.753 175.068 175.800 0.035 0.000 1.095 161 F CA -1.608 56.392 58.000 0.001 0.000 1.038 161 F CB 1.896 40.878 39.000 -0.030 0.000 1.156 161 F HN 0.442 8.704 8.300 -0.063 0.000 0.483 162 V N 2.798 122.899 119.914 0.311 0.000 2.841 162 V HA 0.395 nan 4.120 nan 0.000 0.310 162 V C -2.641 173.620 176.094 0.278 0.000 1.090 162 V CA -3.491 58.943 62.300 0.223 0.000 0.930 162 V CB 4.072 35.988 31.823 0.155 0.000 1.014 162 V HN 0.460 8.890 8.190 0.401 0.000 0.425 163 P HA -0.005 nan 4.420 nan 0.000 0.263 163 P C -2.071 175.464 177.300 0.391 0.000 1.175 163 P CA 0.305 63.559 63.100 0.257 0.000 0.761 163 P CB 0.270 32.074 31.700 0.173 0.000 0.794 164 W N 5.637 127.088 121.300 0.251 0.000 2.294 164 W HA 0.220 nan 4.660 nan 0.000 0.314 164 W C -1.431 175.206 176.519 0.196 0.000 1.044 164 W CA -1.458 56.020 57.345 0.222 0.000 1.284 164 W CB 1.329 30.852 29.460 0.105 0.000 1.231 164 W HN 0.445 8.970 8.180 0.576 0.000 0.419 165 T N 1.357 116.021 114.554 0.184 0.000 3.003 165 T HA 0.141 nan 4.350 nan 0.000 0.261 165 T C -0.429 174.283 174.700 0.020 0.000 1.003 165 T CA -0.765 61.373 62.100 0.063 0.000 0.917 165 T CB 0.797 69.669 68.868 0.006 0.000 1.084 165 T HN 0.144 8.418 8.240 0.056 0.000 0.522 166 E N 2.740 122.905 120.200 -0.058 0.000 2.351 166 E HA 0.089 nan 4.350 nan 0.000 0.255 166 E C 0.499 177.259 176.600 0.267 0.000 1.188 166 E CA -1.269 55.129 56.400 -0.003 0.000 0.940 166 E CB 0.356 29.976 29.700 -0.133 0.000 1.094 166 E HN -0.374 7.813 8.360 -0.289 0.000 0.474 167 T N 1.042 115.721 114.554 0.209 0.000 2.903 167 T HA -0.327 nan 4.350 nan 0.000 0.299 167 T C -0.221 174.731 174.700 0.420 0.000 1.041 167 T CA 1.819 64.057 62.100 0.229 0.000 1.138 167 T CB -0.121 68.848 68.868 0.169 0.000 1.040 167 T HN 0.154 8.465 8.240 0.118 0.000 0.524 168 D N 6.451 126.962 120.400 0.186 0.000 2.342 168 D HA -0.016 nan 4.640 nan 0.000 0.260 168 D C 1.245 177.578 176.300 0.055 0.000 1.278 168 D CA -0.850 53.187 54.000 0.062 0.000 0.910 168 D CB 0.405 41.174 40.800 -0.051 0.000 1.079 168 D HN 0.051 8.465 8.370 0.074 0.000 0.496 169 F N 4.824 124.825 119.950 0.086 0.000 2.373 169 F HA -0.185 nan 4.527 nan 0.000 0.300 169 F C 0.079 175.874 175.800 -0.009 0.000 1.080 169 F CA 1.659 59.699 58.000 0.068 0.000 1.417 169 F CB -0.462 38.592 39.000 0.091 0.000 1.070 169 F HN -0.258 8.320 8.300 0.462 0.000 0.546 170 R N -3.487 116.547 120.500 -0.778 0.000 2.193 170 R HA -0.071 nan 4.340 nan 0.000 0.213 170 R C 1.010 177.193 176.300 -0.196 0.000 1.055 170 R CA 2.193 57.956 56.100 -0.562 0.000 0.995 170 R CB 0.376 30.272 30.300 -0.673 0.000 0.893 170 R HN -0.404 7.502 8.270 -0.931 -0.195 0.459 171 T N -10.705 103.777 114.554 -0.120 0.000 3.028 171 T HA 0.328 nan 4.350 nan 0.000 0.262 171 T C 1.061 175.761 174.700 0.000 0.000 0.916 171 T CA -0.118 61.959 62.100 -0.039 0.000 0.873 171 T CB 2.054 70.907 68.868 -0.025 0.000 1.232 171 T HN -0.494 7.630 8.240 -0.132 0.037 0.529 172 G N 3.021 111.831 108.800 0.016 0.000 2.195 172 G HA2 -0.409 nan 3.960 nan 0.000 0.246 172 G HA3 -0.409 nan 3.960 nan 0.000 0.246 172 G C -0.554 174.363 174.900 0.030 0.000 0.984 172 G CA 0.159 45.283 45.100 0.040 0.000 0.633 172 G HN 0.253 8.548 8.290 0.008 0.000 0.525 173 E N 1.430 121.640 120.200 0.017 0.000 2.349 173 E HA 0.135 nan 4.350 nan 0.000 0.262 173 E C -0.655 175.939 176.600 -0.011 0.000 1.088 173 E CA -1.021 55.385 56.400 0.010 0.000 0.899 173 E CB 0.971 30.685 29.700 0.022 0.000 1.044 173 E HN -0.610 7.670 8.360 0.010 0.085 0.420 174 A N 1.243 124.045 122.820 -0.031 0.000 2.425 174 A HA 0.132 nan 4.320 nan 0.000 0.242 174 A C -2.034 175.425 177.584 -0.208 0.000 1.077 174 A CA -2.067 49.918 52.037 -0.087 0.000 0.781 174 A CB -0.565 18.390 19.000 -0.075 0.000 1.020 174 A HN 0.091 8.232 8.150 -0.015 0.000 0.494 175 P HA -0.028 nan 4.420 nan 0.000 0.271 175 P C -0.075 176.720 177.300 -0.842 0.000 1.226 175 P CA -0.439 61.987 63.100 -1.124 0.000 0.765 175 P CB 0.447 31.094 31.700 -1.755 0.000 0.835 176 W N 2.314 123.335 121.300 -0.466 0.000 2.467 176 W HA -0.117 nan 4.660 nan 0.000 0.275 176 W C 0.798 177.286 176.519 -0.051 0.000 1.239 176 W CA 1.620 58.885 57.345 -0.135 0.000 1.266 176 W CB -1.365 28.122 29.460 0.045 0.000 1.112 176 W HN 0.080 7.984 8.180 -0.460 0.000 0.576 177 W N -3.580 117.160 121.300 -0.934 0.000 2.584 177 W HA -0.052 nan 4.660 nan 0.000 0.264 177 W C -0.675 175.659 176.519 -0.308 0.000 1.264 177 W CA 0.076 56.921 57.345 -0.834 0.000 1.306 177 W CB -0.945 27.779 29.460 -1.226 0.000 1.110 177 W HN -0.561 6.712 8.180 -1.462 0.030 0.606 178 S N -0.228 115.091 115.700 -0.635 0.000 2.614 178 S HA 0.009 nan 4.470 nan 0.000 0.230 178 S C -0.272 174.220 174.600 -0.181 0.000 0.952 178 S CA 0.237 58.250 58.200 -0.312 0.000 0.949 178 S CB 0.367 63.349 63.200 -0.363 0.000 0.786 178 S HN -0.466 7.146 8.310 -1.110 0.032 0.478 179 A N 0.000 122.741 122.820 -0.131 0.000 2.254 179 A HA 0.000 nan 4.320 nan 0.000 0.244 179 A CA 0.000 52.011 52.037 -0.044 0.000 0.836 179 A CB 0.000 18.988 19.000 -0.019 0.000 0.831 179 A HN 0.000 7.978 8.150 -0.139 0.088 0.486