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 3kfd_1_E DATA FIRST_RESID 21 DATA SEQUENCE AVKFPQLcKF cDVRFSTcDN QKScMSNcSI TSIcEKPQEV cVAVWRKNDE DATA SEQUENCE NITLETVcHD PKLPYHDFIL EDAASPKcIM KEKKKPGETF FMcScSSDEc DATA SEQUENCE NDNIIFSE 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 21 A HA 0.000 nan 4.320 nan 0.000 0.244 21 A C 0.000 177.575 177.584 -0.016 0.000 1.274 21 A CA 0.000 52.042 52.037 0.009 0.000 0.836 21 A CB 0.000 19.007 19.000 0.011 0.000 0.831 22 V N 1.561 121.471 119.914 -0.006 0.000 2.680 22 V HA 0.594 4.715 4.120 0.000 0.000 0.309 22 V C -0.443 175.581 176.094 -0.117 0.000 1.052 22 V CA -0.863 61.365 62.300 -0.119 0.000 0.908 22 V CB 2.061 33.767 31.823 -0.194 0.000 1.001 22 V HN 0.799 nan 8.190 nan 0.000 0.431 23 K N 3.961 124.222 120.400 -0.232 0.000 2.404 23 K HA 0.557 4.877 4.320 0.000 0.000 0.257 23 K C -1.386 175.097 176.600 -0.195 0.000 1.026 23 K CA -0.267 55.948 56.287 -0.120 0.000 0.951 23 K CB 1.095 33.548 32.500 -0.077 0.000 1.203 23 K HN 0.402 nan 8.250 nan 0.000 0.446 24 F N 3.605 123.555 119.950 0.001 0.000 2.379 24 F HA 0.251 4.778 4.527 0.000 0.000 0.332 24 F C -1.355 174.447 175.800 0.004 0.000 1.096 24 F CA -2.065 55.936 58.000 0.002 0.000 1.105 24 F CB 0.609 39.611 39.000 0.003 0.000 1.189 24 F HN 0.385 nan 8.300 nan 0.000 0.515 25 P HA 0.037 nan 4.420 nan 0.000 0.271 25 P C -1.256 176.115 177.300 0.118 0.000 1.216 25 P CA -0.410 62.762 63.100 0.120 0.000 0.776 25 P CB 0.998 32.761 31.700 0.104 0.000 0.881 26 Q N 2.776 122.624 119.800 0.079 0.000 2.194 26 Q HA 0.453 4.793 4.340 0.000 0.000 0.245 26 Q C -0.909 175.122 176.000 0.053 0.000 0.993 26 Q CA -0.962 54.875 55.803 0.058 0.000 0.930 26 Q CB 0.855 29.617 28.738 0.039 0.000 1.238 26 Q HN 0.370 nan 8.270 nan 0.000 0.486 27 L N 0.679 121.926 121.223 0.039 0.000 2.312 27 L HA 0.509 4.849 4.340 0.000 0.000 0.281 27 L C -0.609 176.283 176.870 0.036 0.000 1.070 27 L CA -0.812 54.054 54.840 0.044 0.000 0.805 27 L CB 1.245 43.323 42.059 0.031 0.000 1.174 27 L HN 0.690 nan 8.230 nan 0.000 0.434 28 c N 1.319 119.951 118.600 0.055 0.000 2.994 28 c HA 0.429 4.999 4.570 0.000 0.000 0.305 28 c C -0.243 173.880 174.090 0.055 0.000 1.251 28 c CA -1.412 54.932 56.329 0.025 0.000 1.478 28 c CB 2.259 44.759 42.510 -0.017 0.000 1.922 28 c HN 0.614 nan 8.230 nan 0.000 0.472 29 K N 1.066 121.475 120.400 0.015 0.000 2.382 29 K HA 0.335 4.655 4.320 0.000 0.000 0.275 29 K C -0.908 175.726 176.600 0.058 0.000 1.009 29 K CA 0.151 56.465 56.287 0.045 0.000 0.970 29 K CB 0.184 32.690 32.500 0.011 0.000 0.934 29 K HN 0.660 nan 8.250 nan 0.000 0.479 30 F N 1.881 121.835 119.950 0.007 0.000 2.766 30 F HA 0.152 4.679 4.527 0.000 0.000 0.355 30 F C -0.012 175.801 175.800 0.021 0.000 1.434 30 F CA -0.926 57.081 58.000 0.012 0.000 1.139 30 F CB 0.271 39.279 39.000 0.014 0.000 1.816 30 F HN 0.439 nan 8.300 nan 0.000 0.600 31 c N 1.030 119.776 118.600 0.244 0.000 3.038 31 c HA 0.204 4.775 4.570 0.000 0.000 0.279 31 c C 0.815 175.009 174.090 0.173 0.000 1.276 31 c CA 0.029 56.468 56.329 0.183 0.000 1.697 31 c CB -1.590 40.988 42.510 0.113 0.000 2.032 31 c HN 0.801 nan 8.230 nan 0.000 0.636 32 D N -0.015 120.501 120.400 0.193 0.000 3.497 32 D HA -0.188 4.452 4.640 0.000 0.000 0.178 32 D C -0.218 176.138 176.300 0.093 0.000 1.185 32 D CA 1.302 55.393 54.000 0.152 0.000 1.091 32 D CB -0.929 39.982 40.800 0.184 0.000 0.574 32 D HN 0.168 nan 8.370 nan 0.000 0.650 33 V N 2.582 122.548 119.914 0.087 0.000 2.364 33 V HA 0.488 4.608 4.120 0.000 0.000 0.272 33 V C 0.572 176.686 176.094 0.033 0.000 1.036 33 V CA -0.218 62.107 62.300 0.042 0.000 0.880 33 V CB 1.228 33.067 31.823 0.027 0.000 0.991 33 V HN 0.234 nan 8.190 nan 0.000 0.460 34 R N 2.912 123.425 120.500 0.022 0.000 2.807 34 R HA 0.513 4.853 4.340 0.000 0.000 0.276 34 R C -0.821 175.495 176.300 0.026 0.000 0.979 34 R CA -0.939 55.198 56.100 0.062 0.000 0.928 34 R CB 1.792 32.148 30.300 0.093 0.000 1.191 34 R HN 0.484 nan 8.270 nan 0.000 0.471 35 F N 0.622 120.581 119.950 0.015 0.000 2.572 35 F HA 0.027 4.554 4.527 0.000 0.000 0.370 35 F C 1.444 177.255 175.800 0.019 0.000 1.103 35 F CA 1.342 59.344 58.000 0.005 0.000 1.286 35 F CB 0.740 39.742 39.000 0.004 0.000 1.105 35 F HN 0.311 nan 8.300 nan 0.000 0.583 36 S N 0.767 116.566 115.700 0.165 0.000 2.751 36 S HA 0.598 5.068 4.470 0.000 0.000 0.310 36 S C 0.468 175.166 174.600 0.164 0.000 1.128 36 S CA 0.078 58.367 58.200 0.148 0.000 0.931 36 S CB 1.537 64.819 63.200 0.137 0.000 1.177 36 S HN 0.742 nan 8.310 nan 0.000 0.530 37 T N -1.818 112.826 114.554 0.149 0.000 3.130 37 T HA 0.191 4.541 4.350 0.000 0.000 0.288 37 T C 0.643 175.423 174.700 0.134 0.000 0.936 37 T CA -0.027 62.148 62.100 0.125 0.000 0.897 37 T CB -0.945 67.976 68.868 0.087 0.000 1.178 37 T HN 0.612 nan 8.240 nan 0.000 0.543 38 c N 3.025 121.735 118.600 0.182 0.000 2.633 38 c HA 0.617 5.187 4.570 0.000 0.000 0.415 38 c C -0.285 173.933 174.090 0.214 0.000 1.393 38 c CA 0.169 56.590 56.329 0.153 0.000 1.700 38 c CB -1.218 41.385 42.510 0.154 0.000 2.541 38 c HN 0.727 nan 8.230 nan 0.000 0.603 39 D N 3.407 123.815 120.400 0.013 0.000 2.685 39 D HA 0.220 4.860 4.640 0.000 0.000 0.236 39 D C -0.198 175.998 176.300 -0.172 0.000 1.233 39 D CA -0.320 53.677 54.000 -0.005 0.000 0.760 39 D CB 0.613 41.499 40.800 0.144 0.000 1.410 39 D HN 0.600 nan 8.370 nan 0.000 0.439 40 N N 0.672 119.226 118.700 -0.242 0.000 2.686 40 N HA -0.225 4.515 4.740 0.000 0.000 0.249 40 N C -1.002 174.355 175.510 -0.256 0.000 1.082 40 N CA 1.189 54.102 53.050 -0.228 0.000 0.725 40 N CB -0.593 37.832 38.487 -0.104 0.000 1.009 40 N HN 0.446 nan 8.380 nan 0.000 0.545 41 Q N -0.715 118.850 119.800 -0.391 0.000 2.387 41 Q HA 0.284 4.624 4.340 0.000 0.000 0.273 41 Q C 0.730 176.537 176.000 -0.322 0.000 1.089 41 Q CA -0.864 54.768 55.803 -0.285 0.000 0.824 41 Q CB 1.466 30.089 28.738 -0.191 0.000 1.367 41 Q HN 0.157 nan 8.270 nan 0.000 0.443 42 K N -0.020 120.303 120.400 -0.129 0.000 2.211 42 K HA -0.017 4.303 4.320 0.000 0.000 0.203 42 K C 0.526 177.223 176.600 0.162 0.000 1.050 42 K CA 0.798 57.077 56.287 -0.014 0.000 0.945 42 K CB 0.145 32.640 32.500 -0.008 0.000 0.732 42 K HN 0.597 nan 8.250 nan 0.000 0.451 43 S N -0.651 115.117 115.700 0.113 0.000 2.560 43 S HA 0.388 4.858 4.470 0.000 0.000 0.283 43 S C -0.762 173.883 174.600 0.076 0.000 1.141 43 S CA -1.249 57.044 58.200 0.154 0.000 0.902 43 S CB 0.996 64.217 63.200 0.036 0.000 1.104 43 S HN 0.120 nan 8.310 nan 0.000 0.454 44 c N 2.131 120.785 118.600 0.090 0.000 2.630 44 c HA 0.812 5.382 4.570 0.000 0.000 0.346 44 c C -0.202 173.891 174.090 0.005 0.000 1.245 44 c CA -0.650 55.697 56.329 0.030 0.000 1.804 44 c CB 1.471 43.998 42.510 0.028 0.000 2.279 44 c HN 0.966 nan 8.230 nan 0.000 0.498 45 M N 1.649 121.256 119.600 0.010 0.000 2.065 45 M HA 0.238 4.719 4.480 0.000 0.000 0.308 45 M C 1.285 177.596 176.300 0.018 0.000 0.939 45 M CA 0.108 55.410 55.300 0.004 0.000 0.890 45 M CB 0.693 33.295 32.600 0.004 0.000 1.383 45 M HN 0.895 nan 8.290 nan 0.000 0.381 46 S N 4.879 120.587 115.700 0.014 0.000 2.574 46 S HA -0.324 4.146 4.470 0.000 0.000 0.307 46 S C 0.745 175.368 174.600 0.038 0.000 1.244 46 S CA 2.591 60.808 58.200 0.028 0.000 1.144 46 S CB -1.114 62.091 63.200 0.008 0.000 1.130 46 S HN 1.152 nan 8.310 nan 0.000 0.444 47 N N -0.899 117.817 118.700 0.028 0.000 2.688 47 N HA -0.201 4.539 4.740 0.000 0.000 0.258 47 N C -0.491 175.043 175.510 0.040 0.000 1.016 47 N CA 0.639 53.709 53.050 0.032 0.000 0.747 47 N CB -2.411 36.096 38.487 0.034 0.000 0.895 47 N HN 0.528 nan 8.380 nan 0.000 0.543 48 c N 1.522 120.145 118.600 0.039 0.000 2.285 48 c HA 0.465 5.035 4.570 0.000 0.000 0.335 48 c C 1.488 175.605 174.090 0.046 0.000 1.267 48 c CA -0.389 55.970 56.329 0.049 0.000 1.762 48 c CB 0.308 42.851 42.510 0.056 0.000 2.365 48 c HN 0.662 nan 8.230 nan 0.000 0.527 49 S N 4.930 120.657 115.700 0.046 0.000 2.754 49 S HA 0.251 4.721 4.470 0.000 0.000 0.223 49 S C 0.128 174.753 174.600 0.042 0.000 0.951 49 S CA 0.236 58.458 58.200 0.038 0.000 0.954 49 S CB -0.592 62.627 63.200 0.033 0.000 0.780 49 S HN 0.708 nan 8.310 nan 0.000 0.509 50 I N 1.714 122.318 120.570 0.056 0.000 2.448 50 I HA 0.226 4.396 4.170 0.000 0.000 0.281 50 I C -0.584 175.583 176.117 0.082 0.000 1.027 50 I CA -0.192 61.147 61.300 0.065 0.000 1.111 50 I CB 1.835 39.883 38.000 0.080 0.000 1.236 50 I HN -0.134 nan 8.210 nan 0.000 0.452 51 T N 4.308 118.900 114.554 0.063 0.000 2.758 51 T HA 0.489 4.839 4.350 0.000 0.000 0.285 51 T C -0.019 174.723 174.700 0.070 0.000 0.981 51 T CA -0.551 61.590 62.100 0.068 0.000 0.965 51 T CB 1.299 70.193 68.868 0.043 0.000 0.927 51 T HN 0.693 nan 8.240 nan 0.000 0.448 52 S N 2.737 118.500 115.700 0.106 0.000 2.599 52 S HA 0.730 5.200 4.470 0.000 0.000 0.294 52 S C -0.540 174.121 174.600 0.101 0.000 1.094 52 S CA -1.055 57.201 58.200 0.093 0.000 0.931 52 S CB 0.970 64.226 63.200 0.095 0.000 1.093 52 S HN 0.585 nan 8.310 nan 0.000 0.488 53 I N 1.604 122.218 120.570 0.073 0.000 2.312 53 I HA 0.228 4.399 4.170 0.000 0.000 0.291 53 I C -0.001 176.174 176.117 0.096 0.000 1.031 53 I CA -0.681 60.666 61.300 0.077 0.000 1.293 53 I CB 0.432 38.468 38.000 0.060 0.000 1.403 53 I HN 0.619 nan 8.210 nan 0.000 0.484 54 c N 6.071 124.742 118.600 0.118 0.000 2.596 54 c HA -0.022 4.548 4.570 0.000 0.000 0.414 54 c C 1.958 176.103 174.090 0.091 0.000 1.396 54 c CA -0.264 56.146 56.329 0.136 0.000 1.698 54 c CB -0.769 41.808 42.510 0.112 0.000 2.572 54 c HN 0.852 nan 8.230 nan 0.000 0.604 55 E N 1.223 121.474 120.200 0.084 0.000 2.033 55 E HA -0.190 4.161 4.350 0.000 0.000 0.199 55 E C 0.326 176.950 176.600 0.039 0.000 1.011 55 E CA 1.305 57.735 56.400 0.050 0.000 0.815 55 E CB 0.004 29.730 29.700 0.043 0.000 0.755 55 E HN 0.529 nan 8.360 nan 0.000 0.451 56 K N 1.265 121.688 120.400 0.039 0.000 2.285 56 K HA 0.059 4.379 4.320 0.000 0.000 0.286 56 K C -1.796 174.812 176.600 0.012 0.000 1.072 56 K CA -1.868 54.428 56.287 0.015 0.000 0.913 56 K CB 0.857 33.359 32.500 0.003 0.000 1.067 56 K HN -0.062 nan 8.250 nan 0.000 0.479 57 P HA -0.210 nan 4.420 nan 0.000 0.221 57 P C 0.043 177.340 177.300 -0.004 0.000 1.145 57 P CA 1.310 64.408 63.100 -0.004 0.000 0.795 57 P CB 0.438 32.108 31.700 -0.050 0.000 0.775 58 Q N -0.510 119.281 119.800 -0.015 0.000 2.354 58 Q HA 0.064 4.404 4.340 0.000 0.000 0.203 58 Q C 0.966 176.954 176.000 -0.020 0.000 0.933 58 Q CA 0.354 56.145 55.803 -0.020 0.000 0.901 58 Q CB -0.617 28.103 28.738 -0.030 0.000 1.007 58 Q HN 0.386 nan 8.270 nan 0.000 0.495 59 E N 0.733 120.922 120.200 -0.018 0.000 2.442 59 E HA 0.209 4.559 4.350 0.000 0.000 0.260 59 E C -0.246 176.346 176.600 -0.014 0.000 1.148 59 E CA 0.250 56.635 56.400 -0.026 0.000 0.976 59 E CB 0.725 30.423 29.700 -0.005 0.000 0.967 59 E HN 0.116 nan 8.360 nan 0.000 0.454 60 V N -2.235 117.664 119.914 -0.024 0.000 3.156 60 V HA 0.467 4.587 4.120 0.000 0.000 0.310 60 V C -0.335 175.726 176.094 -0.055 0.000 1.234 60 V CA -1.228 61.056 62.300 -0.026 0.000 1.065 60 V CB 1.277 33.087 31.823 -0.021 0.000 1.088 60 V HN 0.777 nan 8.190 nan 0.000 0.451 61 c N 0.623 119.183 118.600 -0.067 0.000 2.459 61 c HA 0.862 5.432 4.570 0.000 0.000 0.374 61 c C 0.227 174.231 174.090 -0.143 0.000 1.241 61 c CA -0.195 56.066 56.329 -0.114 0.000 2.352 61 c CB 0.504 42.961 42.510 -0.089 0.000 2.490 61 c HN 0.753 nan 8.230 nan 0.000 0.583 62 V N 1.078 120.864 119.914 -0.213 0.000 2.971 62 V HA 0.849 4.969 4.120 0.000 0.000 0.309 62 V C -0.328 175.644 176.094 -0.204 0.000 1.130 62 V CA -0.454 61.704 62.300 -0.236 0.000 0.964 62 V CB 1.889 33.463 31.823 -0.415 0.000 1.029 62 V HN 1.109 nan 8.190 nan 0.000 0.427 63 A N 2.867 125.597 122.820 -0.149 0.000 2.414 63 A HA 0.819 5.139 4.320 0.000 0.000 0.286 63 A C -1.291 176.252 177.584 -0.070 0.000 1.073 63 A CA -0.447 51.529 52.037 -0.101 0.000 0.727 63 A CB 1.584 20.527 19.000 -0.096 0.000 1.215 63 A HN 0.734 nan 8.150 nan 0.000 0.430 64 V N 1.949 121.840 119.914 -0.039 0.000 2.384 64 V HA 0.416 4.536 4.120 0.000 0.000 0.287 64 V C -0.860 175.214 176.094 -0.033 0.000 1.020 64 V CA -0.283 61.964 62.300 -0.087 0.000 0.850 64 V CB 1.266 33.104 31.823 0.026 0.000 0.987 64 V HN 0.896 nan 8.190 nan 0.000 0.436 65 W N 6.730 127.867 121.300 -0.271 0.000 2.322 65 W HA 0.541 5.201 4.660 0.000 0.000 0.321 65 W C 0.249 176.661 176.519 -0.178 0.000 0.991 65 W CA -0.721 56.533 57.345 -0.152 0.000 1.448 65 W CB 0.723 30.159 29.460 -0.040 0.000 1.239 65 W HN 0.430 nan 8.180 nan 0.000 0.399 66 R N 4.701 124.921 120.500 -0.467 0.000 2.247 66 R HA 0.198 4.538 4.340 0.000 0.000 0.329 66 R C -0.325 175.617 176.300 -0.597 0.000 1.014 66 R CA -0.741 55.117 56.100 -0.405 0.000 0.907 66 R CB 1.293 31.480 30.300 -0.188 0.000 1.146 66 R HN 0.243 nan 8.270 nan 0.000 0.499 67 K N 3.205 123.183 120.400 -0.704 0.000 2.266 67 K HA 0.039 4.360 4.320 0.000 0.000 0.274 67 K C 0.343 176.784 176.600 -0.266 0.000 1.090 67 K CA -0.314 55.616 56.287 -0.596 0.000 0.925 67 K CB 0.432 32.492 32.500 -0.732 0.000 1.225 67 K HN 0.350 nan 8.250 nan 0.000 0.458 68 N N 3.150 121.725 118.700 -0.209 0.000 2.038 68 N HA -0.137 4.603 4.740 0.000 0.000 0.189 68 N C 0.474 175.941 175.510 -0.073 0.000 1.151 68 N CA 1.605 54.587 53.050 -0.113 0.000 0.964 68 N CB 0.196 38.623 38.487 -0.101 0.000 1.031 68 N HN 0.580 nan 8.380 nan 0.000 0.423 69 D N -1.106 119.265 120.400 -0.048 0.000 2.584 69 D HA 0.077 4.717 4.640 0.000 0.000 0.254 69 D C 1.458 177.748 176.300 -0.017 0.000 1.085 69 D CA 0.803 54.790 54.000 -0.022 0.000 0.971 69 D CB -0.123 40.672 40.800 -0.008 0.000 1.103 69 D HN 0.489 nan 8.370 nan 0.000 0.453 70 E N 0.399 120.596 120.200 -0.005 0.000 2.244 70 E HA 0.016 4.367 4.350 0.000 0.000 0.196 70 E C 0.322 176.936 176.600 0.024 0.000 0.939 70 E CA -0.129 56.279 56.400 0.014 0.000 0.884 70 E CB 0.310 30.028 29.700 0.029 0.000 0.850 70 E HN 0.211 nan 8.360 nan 0.000 0.481 71 N N 1.004 119.718 118.700 0.022 0.000 2.509 71 N HA 0.271 5.011 4.740 0.000 0.000 0.287 71 N C -0.756 174.674 175.510 -0.132 0.000 1.121 71 N CA -0.283 52.795 53.050 0.046 0.000 0.977 71 N CB 1.050 39.634 38.487 0.161 0.000 1.167 71 N HN -0.119 nan 8.380 nan 0.000 0.476 72 I N 0.292 120.769 120.570 -0.155 0.000 2.530 72 I HA 0.433 4.603 4.170 0.000 0.000 0.297 72 I C -0.319 175.571 176.117 -0.378 0.000 1.011 72 I CA -0.946 60.155 61.300 -0.331 0.000 1.107 72 I CB 2.138 39.988 38.000 -0.251 0.000 1.285 72 I HN 0.752 nan 8.210 nan 0.000 0.436 73 T N 3.439 117.718 114.554 -0.459 0.000 2.886 73 T HA 0.673 5.023 4.350 0.000 0.000 0.292 73 T C -1.004 173.556 174.700 -0.233 0.000 1.012 73 T CA -0.707 61.183 62.100 -0.349 0.000 0.982 73 T CB 1.959 70.606 68.868 -0.368 0.000 1.018 73 T HN 0.337 nan 8.240 nan 0.000 0.451 74 L N 1.649 122.830 121.223 -0.070 0.000 2.329 74 L HA 0.695 5.035 4.340 0.000 0.000 0.279 74 L C -0.337 176.546 176.870 0.022 0.000 1.014 74 L CA -0.492 54.373 54.840 0.041 0.000 0.814 74 L CB 1.539 43.681 42.059 0.140 0.000 1.257 74 L HN 0.939 nan 8.230 nan 0.000 0.424 75 E N 2.564 122.780 120.200 0.026 0.000 2.191 75 E HA 0.505 4.855 4.350 0.000 0.000 0.263 75 E C -1.522 175.061 176.600 -0.029 0.000 0.881 75 E CA -0.479 55.936 56.400 0.025 0.000 0.757 75 E CB 1.284 31.033 29.700 0.082 0.000 1.147 75 E HN 0.717 nan 8.360 nan 0.000 0.414 76 T N 0.935 115.455 114.554 -0.056 0.000 2.840 76 T HA 0.637 4.987 4.350 0.000 0.000 0.287 76 T C -0.158 174.358 174.700 -0.306 0.000 0.991 76 T CA -0.671 61.345 62.100 -0.140 0.000 0.964 76 T CB 1.048 69.872 68.868 -0.073 0.000 0.954 76 T HN 0.281 nan 8.240 nan 0.000 0.438 77 V N -1.063 118.535 119.914 -0.527 0.000 3.226 77 V HA 0.770 4.890 4.120 0.000 0.000 0.304 77 V C -0.316 175.252 176.094 -0.877 0.000 1.336 77 V CA -1.261 60.359 62.300 -1.133 0.000 1.066 77 V CB 1.121 32.414 31.823 -0.883 0.000 1.087 77 V HN 1.044 nan 8.190 nan 0.000 0.451 78 c N 1.951 119.940 118.600 -1.020 0.000 2.405 78 c HA 0.830 5.400 4.570 0.000 0.000 0.365 78 c C -0.090 173.937 174.090 -0.104 0.000 1.233 78 c CA 0.289 56.450 56.329 -0.281 0.000 2.230 78 c CB -0.430 42.132 42.510 0.087 0.000 2.443 78 c HN 1.119 nan 8.230 nan 0.000 0.556 79 H N 0.882 119.851 119.070 -0.168 0.000 3.112 79 H HA 0.138 4.694 4.556 0.000 0.000 0.347 79 H C -1.733 173.562 175.328 -0.055 0.000 1.188 79 H CA -0.390 55.583 56.048 -0.126 0.000 1.240 79 H CB 1.694 31.279 29.762 -0.294 0.000 1.920 79 H HN 0.645 nan 8.280 nan 0.000 0.535 80 D N 5.405 125.458 120.400 -0.579 0.000 2.339 80 D HA 0.069 4.709 4.640 0.000 0.000 0.256 80 D C -1.407 174.695 176.300 -0.330 0.000 1.214 80 D CA -1.895 51.887 54.000 -0.364 0.000 0.877 80 D CB 1.675 42.307 40.800 -0.280 0.000 1.111 80 D HN 0.346 nan 8.370 nan 0.000 0.478 81 P HA -0.178 nan 4.420 nan 0.000 0.218 81 P C 0.565 177.870 177.300 0.008 0.000 1.146 81 P CA 1.096 64.193 63.100 -0.005 0.000 0.813 81 P CB 0.245 31.945 31.700 -0.000 0.000 0.778 82 K N -1.274 119.106 120.400 -0.032 0.000 2.574 82 K HA 0.020 4.341 4.320 0.000 0.000 0.193 82 K C 0.550 177.160 176.600 0.016 0.000 1.035 82 K CA 0.309 56.592 56.287 -0.007 0.000 0.982 82 K CB -0.265 32.222 32.500 -0.022 0.000 0.795 82 K HN 0.171 nan 8.250 nan 0.000 0.491 83 L N 0.588 121.829 121.223 0.031 0.000 2.303 83 L HA 0.387 4.727 4.340 0.000 0.000 0.266 83 L C -2.501 174.542 176.870 0.288 0.000 1.011 83 L CA -2.364 52.555 54.840 0.132 0.000 0.818 83 L CB 1.361 43.484 42.059 0.108 0.000 1.326 83 L HN -0.148 nan 8.230 nan 0.000 0.435 84 P HA 0.206 nan 4.420 nan 0.000 0.301 84 P C -1.671 175.779 177.300 0.250 0.000 1.348 84 P CA -0.414 62.832 63.100 0.242 0.000 0.826 84 P CB 0.694 32.469 31.700 0.125 0.000 0.945 85 Y N 3.663 124.008 120.300 0.075 0.000 2.404 85 Y HA 0.208 4.759 4.550 0.000 0.000 0.344 85 Y C 1.103 177.064 175.900 0.102 0.000 0.970 85 Y CA 0.589 58.594 58.100 -0.159 0.000 1.180 85 Y CB -0.055 38.138 38.460 -0.445 0.000 1.138 85 Y HN 0.653 nan 8.280 nan 0.000 0.510 86 H N 2.857 121.875 119.070 -0.087 0.000 2.992 86 H HA -0.223 4.333 4.556 0.000 0.000 0.266 86 H C -0.375 175.100 175.328 0.245 0.000 1.200 86 H CA 0.774 56.866 56.048 0.073 0.000 1.135 86 H CB -0.747 29.103 29.762 0.147 0.000 1.282 86 H HN 0.791 nan 8.280 nan 0.000 0.351 87 D N -1.991 118.530 120.400 0.202 0.000 2.995 87 D HA -0.139 4.501 4.640 0.000 0.000 0.219 87 D C -0.772 175.317 176.300 -0.353 0.000 1.090 87 D CA 1.322 55.267 54.000 -0.092 0.000 0.816 87 D CB -1.413 39.234 40.800 -0.254 0.000 1.091 87 D HN 0.345 nan 8.370 nan 0.000 0.440 88 F N -0.029 119.955 119.950 0.057 0.000 2.569 88 F HA 0.484 5.011 4.527 0.000 0.000 0.312 88 F C 0.842 176.701 175.800 0.097 0.000 1.109 88 F CA -1.066 56.978 58.000 0.074 0.000 0.919 88 F CB 1.336 40.405 39.000 0.115 0.000 1.211 88 F HN -0.255 nan 8.300 nan 0.000 0.446 89 I N 4.104 124.806 120.570 0.219 0.000 2.416 89 I HA 0.124 4.295 4.170 0.000 0.000 0.288 89 I C -0.115 176.107 176.117 0.175 0.000 1.051 89 I CA -0.375 61.023 61.300 0.163 0.000 1.375 89 I CB 0.700 38.758 38.000 0.097 0.000 1.407 89 I HN 0.428 nan 8.210 nan 0.000 0.516 90 L N 7.434 128.754 121.223 0.162 0.000 2.451 90 L HA 0.058 4.398 4.340 0.000 0.000 0.272 90 L C 1.279 178.201 176.870 0.086 0.000 1.258 90 L CA 0.002 54.919 54.840 0.128 0.000 1.132 90 L CB -0.326 41.809 42.059 0.127 0.000 1.361 90 L HN 0.656 nan 8.230 nan 0.000 0.438 91 E N 1.338 121.587 120.200 0.083 0.000 2.230 91 E HA -0.108 4.242 4.350 0.000 0.000 0.192 91 E C 0.941 177.566 176.600 0.042 0.000 0.987 91 E CA 0.694 57.129 56.400 0.059 0.000 0.841 91 E CB 0.199 29.936 29.700 0.061 0.000 0.783 91 E HN 0.743 nan 8.360 nan 0.000 0.481 92 D N -0.071 120.354 120.400 0.040 0.000 2.325 92 D HA 0.100 4.740 4.640 0.000 0.000 0.225 92 D C 1.030 177.337 176.300 0.011 0.000 1.096 92 D CA 0.115 54.128 54.000 0.021 0.000 0.844 92 D CB -0.003 40.806 40.800 0.015 0.000 0.925 92 D HN -0.017 nan 8.370 nan 0.000 0.513 93 A N 0.069 122.900 122.820 0.019 0.000 2.261 93 A HA 0.459 4.779 4.320 0.000 0.000 0.208 93 A C 1.793 179.380 177.584 0.004 0.000 1.223 93 A CA 0.614 52.657 52.037 0.011 0.000 0.833 93 A CB -0.378 18.637 19.000 0.024 0.000 0.830 93 A HN 0.352 nan 8.150 nan 0.000 0.483 94 A N -1.238 121.585 122.820 0.003 0.000 2.419 94 A HA 0.440 4.760 4.320 0.000 0.000 0.233 94 A C 1.139 178.721 177.584 -0.003 0.000 1.217 94 A CA 0.549 52.587 52.037 0.001 0.000 0.944 94 A CB -0.145 18.858 19.000 0.005 0.000 1.025 94 A HN 0.395 nan 8.150 nan 0.000 0.524 95 S N 1.074 116.770 115.700 -0.007 0.000 2.564 95 S HA 0.312 4.783 4.470 0.000 0.000 0.278 95 S C -1.205 173.384 174.600 -0.018 0.000 1.333 95 S CA -1.094 57.098 58.200 -0.013 0.000 1.048 95 S CB 0.890 64.079 63.200 -0.018 0.000 0.900 95 S HN 0.252 nan 8.310 nan 0.000 0.505 96 P HA 0.045 nan 4.420 nan 0.000 0.225 96 P C -0.291 176.991 177.300 -0.030 0.000 1.156 96 P CA 0.848 63.936 63.100 -0.020 0.000 0.787 96 P CB 0.213 31.903 31.700 -0.016 0.000 0.802 97 K N -1.122 119.256 120.400 -0.037 0.000 2.295 97 K HA 0.430 4.750 4.320 0.000 0.000 0.239 97 K C -0.823 175.736 176.600 -0.068 0.000 0.991 97 K CA -0.773 55.483 56.287 -0.052 0.000 0.845 97 K CB 1.773 34.241 32.500 -0.052 0.000 1.197 97 K HN -0.215 nan 8.250 nan 0.000 0.441 98 c N 3.572 122.114 118.600 -0.096 0.000 2.170 98 c HA 0.413 4.983 4.570 0.000 0.000 0.339 98 c C -0.103 173.880 174.090 -0.179 0.000 1.056 98 c CA -0.747 55.508 56.329 -0.124 0.000 1.535 98 c CB -1.808 40.621 42.510 -0.135 0.000 1.785 98 c HN 0.613 nan 8.230 nan 0.000 0.440 99 I N 2.960 123.444 120.570 -0.143 0.000 2.301 99 I HA 0.415 4.585 4.170 0.000 0.000 0.292 99 I C 0.163 176.189 176.117 -0.153 0.000 1.046 99 I CA -0.309 60.892 61.300 -0.165 0.000 1.282 99 I CB 0.715 38.663 38.000 -0.085 0.000 1.409 99 I HN 0.246 nan 8.210 nan 0.000 0.484 100 M N 6.282 125.719 119.600 -0.271 0.000 2.513 100 M HA 0.114 4.594 4.480 0.000 0.000 0.341 100 M C -0.031 176.335 176.300 0.109 0.000 1.689 100 M CA 0.871 56.107 55.300 -0.106 0.000 1.202 100 M CB -0.703 31.759 32.600 -0.229 0.000 1.996 100 M HN 0.582 nan 8.290 nan 0.000 0.458 101 K N 3.036 123.480 120.400 0.074 0.000 2.244 101 K HA 0.162 4.482 4.320 0.000 0.000 0.263 101 K C 0.281 176.900 176.600 0.032 0.000 1.103 101 K CA -0.293 56.035 56.287 0.069 0.000 0.966 101 K CB 0.668 33.198 32.500 0.050 0.000 1.429 101 K HN 0.554 nan 8.250 nan 0.000 0.434 102 E N 3.476 123.633 120.200 -0.071 0.000 2.534 102 E HA -0.120 4.230 4.350 0.000 0.000 0.264 102 E C -0.369 176.152 176.600 -0.130 0.000 0.981 102 E CA 0.640 56.796 56.400 -0.407 0.000 0.948 102 E CB 0.582 29.797 29.700 -0.808 0.000 0.934 102 E HN 0.211 nan 8.360 nan 0.000 0.459 103 K N 3.108 123.485 120.400 -0.038 0.000 2.331 103 K HA 0.448 4.768 4.320 0.000 0.000 0.238 103 K C -0.803 175.844 176.600 0.078 0.000 1.058 103 K CA -0.872 55.478 56.287 0.105 0.000 0.871 103 K CB 1.077 33.676 32.500 0.166 0.000 1.292 103 K HN 0.374 nan 8.250 nan 0.000 0.470 104 K N 1.485 121.956 120.400 0.117 0.000 2.307 104 K HA 0.348 4.668 4.320 0.000 0.000 0.263 104 K C -0.677 175.950 176.600 0.044 0.000 0.973 104 K CA -0.403 55.921 56.287 0.060 0.000 0.846 104 K CB 1.569 34.092 32.500 0.037 0.000 1.100 104 K HN 0.337 nan 8.250 nan 0.000 0.438 105 K N 3.550 123.959 120.400 0.015 0.000 2.501 105 K HA 0.366 4.686 4.320 0.000 0.000 0.252 105 K C -2.782 173.814 176.600 -0.008 0.000 0.934 105 K CA -2.002 54.265 56.287 -0.032 0.000 0.797 105 K CB 1.724 34.133 32.500 -0.153 0.000 1.270 105 K HN 0.199 nan 8.250 nan 0.000 0.431 106 P HA 0.030 nan 4.420 nan 0.000 0.266 106 P C 0.165 177.462 177.300 -0.006 0.000 1.193 106 P CA 0.699 63.791 63.100 -0.013 0.000 0.770 106 P CB 0.510 32.196 31.700 -0.023 0.000 0.836 107 G N 0.863 109.663 108.800 0.000 0.000 2.296 107 G HA2 -0.235 3.726 3.960 0.000 0.000 0.282 107 G HA3 -0.235 3.726 3.960 0.000 0.000 0.282 107 G C -0.076 174.826 174.900 0.003 0.000 1.014 107 G CA 0.868 45.967 45.100 -0.000 0.000 0.812 107 G HN 0.868 nan 8.290 nan 0.000 0.508 108 E N -2.678 117.534 120.200 0.020 0.000 2.382 108 E HA 0.482 4.832 4.350 0.000 0.000 0.280 108 E C -0.344 176.305 176.600 0.082 0.000 1.161 108 E CA -0.546 55.872 56.400 0.030 0.000 0.905 108 E CB -0.206 29.499 29.700 0.009 0.000 1.268 108 E HN 0.626 nan 8.360 nan 0.000 0.426 109 T N -0.695 113.925 114.554 0.110 0.000 2.913 109 T HA 0.655 5.005 4.350 0.000 0.000 0.287 109 T C -0.577 174.306 174.700 0.304 0.000 1.008 109 T CA -0.570 61.666 62.100 0.226 0.000 1.067 109 T CB 0.708 69.803 68.868 0.379 0.000 0.996 109 T HN 0.436 nan 8.240 nan 0.000 0.513 110 F N 2.323 122.349 119.950 0.126 0.000 2.730 110 F HA 0.586 5.113 4.527 0.000 0.000 0.335 110 F C -2.141 173.679 175.800 0.034 0.000 1.212 110 F CA -1.639 56.422 58.000 0.103 0.000 1.016 110 F CB 0.997 39.967 39.000 -0.049 0.000 1.290 110 F HN 0.583 nan 8.300 nan 0.000 0.495 111 F N 6.461 126.351 119.950 -0.100 0.000 2.492 111 F HA 0.719 5.247 4.527 0.000 0.000 0.327 111 F C -0.213 175.413 175.800 -0.290 0.000 1.079 111 F CA -0.894 57.095 58.000 -0.018 0.000 0.967 111 F CB 2.164 41.287 39.000 0.205 0.000 1.169 111 F HN 0.371 nan 8.300 nan 0.000 0.472 112 M N 4.522 124.123 119.600 0.003 0.000 2.255 112 M HA 0.504 4.984 4.480 0.000 0.000 0.275 112 M C -1.727 174.563 176.300 -0.015 0.000 1.050 112 M CA -0.357 54.905 55.300 -0.063 0.000 0.978 112 M CB 1.210 33.786 32.600 -0.041 0.000 1.761 112 M HN 0.894 nan 8.290 nan 0.000 0.479 113 c N 1.877 120.445 118.600 -0.053 0.000 2.719 113 c HA 1.056 5.626 4.570 0.000 0.000 0.327 113 c C -0.291 173.759 174.090 -0.067 0.000 1.238 113 c CA -0.500 55.792 56.329 -0.062 0.000 1.727 113 c CB 1.502 43.943 42.510 -0.115 0.000 2.256 113 c HN 0.971 nan 8.230 nan 0.000 0.489 114 S N 0.152 115.820 115.700 -0.054 0.000 2.543 114 S HA 0.809 5.279 4.470 0.000 0.000 0.273 114 S C -0.607 173.966 174.600 -0.044 0.000 1.152 114 S CA -0.270 57.896 58.200 -0.056 0.000 0.910 114 S CB 0.493 63.672 63.200 -0.034 0.000 1.105 114 S HN 2.234 nan 8.310 nan 0.000 0.465 115 c N 0.435 119.005 118.600 -0.050 0.000 3.213 115 c HA 0.990 5.560 4.570 0.000 0.000 0.319 115 c C 0.104 174.176 174.090 -0.030 0.000 1.386 115 c CA -0.357 55.949 56.329 -0.039 0.000 1.494 115 c CB 1.023 43.505 42.510 -0.047 0.000 1.905 115 c HN 1.364 nan 8.230 nan 0.000 0.456 116 S N 0.211 115.898 115.700 -0.021 0.000 2.060 116 S HA 0.614 5.084 4.470 0.000 0.000 0.156 116 S C -0.615 173.980 174.600 -0.009 0.000 1.690 116 S CA -0.034 58.159 58.200 -0.012 0.000 1.238 116 S CB 0.049 63.247 63.200 -0.004 0.000 1.150 116 S HN 1.516 nan 8.310 nan 0.000 0.437 117 S N 1.512 117.205 115.700 -0.013 0.000 2.592 117 S HA 0.303 4.773 4.470 0.000 0.000 0.275 117 S C -1.580 173.014 174.600 -0.010 0.000 1.169 117 S CA -0.602 57.592 58.200 -0.010 0.000 0.958 117 S CB 0.846 64.037 63.200 -0.016 0.000 1.095 117 S HN 0.504 nan 8.310 nan 0.000 0.471 118 D N 4.022 124.420 120.400 -0.003 0.000 2.661 118 D HA 0.021 4.661 4.640 0.000 0.000 0.244 118 D C 0.514 176.811 176.300 -0.006 0.000 1.196 118 D CA 1.344 55.344 54.000 -0.000 0.000 0.881 118 D CB -0.043 40.757 40.800 0.001 0.000 1.141 118 D HN 0.772 nan 8.370 nan 0.000 0.530 119 E N -0.145 120.052 120.200 -0.005 0.000 2.694 119 E HA -0.267 4.083 4.350 0.000 0.000 0.272 119 E C 1.135 177.721 176.600 -0.023 0.000 1.040 119 E CA 0.482 56.876 56.400 -0.010 0.000 0.809 119 E CB -1.977 27.721 29.700 -0.003 0.000 1.389 119 E HN 0.776 nan 8.360 nan 0.000 0.413 120 c N -0.210 118.371 118.600 -0.031 0.000 2.448 120 c HA -0.016 4.554 4.570 0.000 0.000 0.280 120 c C 1.873 175.927 174.090 -0.060 0.000 1.398 120 c CA 0.531 56.834 56.329 -0.043 0.000 1.774 120 c CB -0.759 41.725 42.510 -0.043 0.000 1.888 120 c HN 0.564 nan 8.230 nan 0.000 0.519 121 N N 0.808 119.471 118.700 -0.061 0.000 2.370 121 N HA -0.047 4.693 4.740 0.000 0.000 0.198 121 N C 0.800 176.274 175.510 -0.059 0.000 1.156 121 N CA 0.814 53.818 53.050 -0.076 0.000 0.839 121 N CB -0.662 37.770 38.487 -0.093 0.000 0.989 121 N HN 0.546 nan 8.380 nan 0.000 0.468 122 D N 0.722 121.095 120.400 -0.044 0.000 2.305 122 D HA -0.026 4.614 4.640 0.000 0.000 0.206 122 D C -0.389 175.889 176.300 -0.036 0.000 0.974 122 D CA 0.385 54.368 54.000 -0.028 0.000 0.871 122 D CB -0.065 40.725 40.800 -0.015 0.000 0.947 122 D HN 0.386 nan 8.370 nan 0.000 0.516 123 N N 0.609 119.276 118.700 -0.055 0.000 2.776 123 N HA 0.175 4.915 4.740 0.000 0.000 0.245 123 N C -0.159 175.281 175.510 -0.116 0.000 1.121 123 N CA -0.408 52.602 53.050 -0.067 0.000 0.852 123 N CB 0.485 38.940 38.487 -0.053 0.000 1.142 123 N HN 0.084 nan 8.380 nan 0.000 0.514 124 I N 0.440 120.919 120.570 -0.152 0.000 2.696 124 I HA 0.420 4.590 4.170 0.000 0.000 0.284 124 I C -0.510 175.352 176.117 -0.424 0.000 1.129 124 I CA -0.251 60.871 61.300 -0.297 0.000 1.410 124 I CB 0.782 38.584 38.000 -0.330 0.000 1.399 124 I HN 0.207 nan 8.210 nan 0.000 0.579 125 I N 4.325 124.518 120.570 -0.628 0.000 2.689 125 I HA 0.353 4.523 4.170 0.000 0.000 0.299 125 I C -0.838 174.750 176.117 -0.882 0.000 1.059 125 I CA -0.417 60.561 61.300 -0.535 0.000 1.055 125 I CB 2.087 39.938 38.000 -0.247 0.000 1.243 125 I HN 0.629 nan 8.210 nan 0.000 0.425 126 F N 1.462 121.335 119.950 -0.129 0.000 2.960 126 F HA 0.179 4.706 4.527 0.000 0.000 0.345 126 F C 0.850 176.609 175.800 -0.070 0.000 1.147 126 F CA -0.432 57.507 58.000 -0.103 0.000 1.099 126 F CB -0.371 38.512 39.000 -0.195 0.000 1.219 126 F HN 0.436 nan 8.300 nan 0.000 0.525 127 S N -1.268 114.493 115.700 0.103 0.000 3.986 127 S HA 0.733 5.203 4.470 0.000 0.000 0.228 127 S C -0.255 174.359 174.600 0.024 0.000 1.044 127 S CA -0.327 57.909 58.200 0.060 0.000 1.556 127 S CB 1.982 65.211 63.200 0.047 0.000 1.056 127 S HN 0.157 nan 8.310 nan 0.000 0.715 128 E N 0.000 120.207 120.200 0.012 0.000 2.725 128 E HA 0.000 4.350 4.350 0.000 0.000 0.291 128 E CA 0.000 56.403 56.400 0.005 0.000 0.976 128 E CB 0.000 29.700 29.700 0.000 0.000 0.812 128 E HN 0.000 nan 8.360 nan 0.000 0.440