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 3cff_1_B DATA FIRST_RESID 66 DATA SEQUENCE SKTFIKYVSG IPDYFKQSFP EGFTWERTTT YEDGGFLTAH QDTSLDGDXL DATA SEQUENCE VYKVKILGNN FPADGPVMQN KAGGWEPGCE ILYEVDGVLC GQSLMALKCP DATA SEQUENCE GGRHLNCRLH TTYRSKKPAS ALKMPEFHFE DHRIEVKEVQ KGKHYEQYEA DATA SEQUENCE AVARYXDAAP SKLGHH 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 66 S HA 0.000 nan 4.470 nan 0.000 0.327 66 S C 0.000 174.698 174.600 0.164 0.000 1.055 66 S CA 0.000 58.254 58.200 0.090 0.000 1.107 66 S CB 0.000 63.388 63.200 0.313 0.000 0.593 67 K N 0.865 121.244 120.400 -0.035 0.000 2.487 67 K HA 0.099 4.420 4.320 0.001 0.000 0.192 67 K C 1.455 177.895 176.600 -0.267 0.000 1.027 67 K CA 0.572 56.579 56.287 -0.467 0.000 1.054 67 K CB -0.283 31.268 32.500 -1.582 0.000 0.824 67 K HN 0.555 nan 8.250 nan 0.000 0.510 68 T N 0.583 115.195 114.554 0.096 0.000 2.951 68 T HA -0.008 4.343 4.350 0.001 0.000 0.268 68 T C 0.469 175.052 174.700 -0.195 0.000 1.073 68 T CA 0.695 62.821 62.100 0.042 0.000 1.134 68 T CB -0.149 68.732 68.868 0.022 0.000 0.884 68 T HN 0.063 nan 8.240 nan 0.000 0.479 69 F N 1.975 122.006 119.950 0.135 0.000 2.509 69 F HA 0.494 5.021 4.527 0.000 0.000 0.344 69 F C -0.026 175.786 175.800 0.019 0.000 1.197 69 F CA -0.865 57.187 58.000 0.086 0.000 1.294 69 F CB -0.413 38.633 39.000 0.077 0.000 1.643 69 F HN -0.020 nan 8.300 nan 0.000 0.596 70 I N 1.242 121.897 120.570 0.141 0.000 2.582 70 I HA 0.263 4.434 4.170 0.001 0.000 0.292 70 I C -0.348 175.808 176.117 0.066 0.000 1.066 70 I CA -1.113 60.198 61.300 0.019 0.000 1.053 70 I CB 2.397 40.355 38.000 -0.071 0.000 1.241 70 I HN 0.117 nan 8.210 nan 0.000 0.421 71 K N 5.564 125.937 120.400 -0.045 0.000 2.316 71 K HA 0.307 4.628 4.320 0.001 0.000 0.289 71 K C -1.561 174.974 176.600 -0.108 0.000 1.070 71 K CA -0.242 56.041 56.287 -0.007 0.000 0.928 71 K CB 0.445 32.930 32.500 -0.024 0.000 1.039 71 K HN 0.401 nan 8.250 nan 0.000 0.480 72 Y N 3.712 123.973 120.300 -0.066 0.000 2.341 72 Y HA 0.164 4.715 4.550 0.001 0.000 0.340 72 Y C 0.448 176.283 175.900 -0.107 0.000 0.997 72 Y CA -0.567 57.465 58.100 -0.113 0.000 1.149 72 Y CB 1.274 39.657 38.460 -0.129 0.000 1.171 72 Y HN 0.337 nan 8.280 nan 0.000 0.494 73 V N -0.470 119.414 119.914 -0.049 0.000 3.093 73 V HA 0.618 4.738 4.120 0.001 0.000 0.320 73 V C 0.521 176.570 176.094 -0.075 0.000 1.093 73 V CA -0.817 61.457 62.300 -0.043 0.000 1.016 73 V CB 1.516 33.311 31.823 -0.047 0.000 1.096 73 V HN 0.834 nan 8.190 nan 0.000 0.452 74 S N 0.835 116.526 115.700 -0.016 0.000 3.476 74 S HA -0.151 4.319 4.470 0.001 0.000 0.309 74 S C 1.381 176.002 174.600 0.036 0.000 1.222 74 S CA 1.598 59.818 58.200 0.034 0.000 0.922 74 S CB -1.788 61.460 63.200 0.081 0.000 1.023 74 S HN 2.814 nan 8.310 nan 0.000 0.591 75 G N 0.052 108.856 108.800 0.006 0.000 2.153 75 G HA2 -0.320 3.641 3.960 0.001 0.000 0.252 75 G HA3 -0.320 3.641 3.960 0.001 0.000 0.252 75 G C 0.045 174.927 174.900 -0.030 0.000 0.994 75 G CA 0.263 45.367 45.100 0.007 0.000 0.698 75 G HN 0.806 nan 8.290 nan 0.000 0.521 76 I N 1.812 122.322 120.570 -0.101 0.000 2.598 76 I HA 0.170 4.341 4.170 0.001 0.000 0.284 76 I C -1.456 174.565 176.117 -0.161 0.000 1.140 76 I CA -1.639 59.557 61.300 -0.172 0.000 1.420 76 I CB 0.596 38.372 38.000 -0.373 0.000 1.387 76 I HN -0.072 nan 8.210 nan 0.000 0.553 77 P HA -0.025 nan 4.420 nan 0.000 0.268 77 P C -0.714 176.301 177.300 -0.474 0.000 1.205 77 P CA -0.099 62.853 63.100 -0.247 0.000 0.771 77 P CB 0.439 32.057 31.700 -0.137 0.000 0.858 78 D N 2.150 122.174 120.400 -0.627 0.000 2.456 78 D HA 0.022 4.663 4.640 0.001 0.000 0.219 78 D C 0.638 176.657 176.300 -0.467 0.000 1.126 78 D CA -0.446 53.001 54.000 -0.921 0.000 0.890 78 D CB 0.013 40.295 40.800 -0.863 0.000 1.025 78 D HN 0.316 nan 8.370 nan 0.000 0.511 79 Y N 3.879 123.816 120.300 -0.605 0.000 2.207 79 Y HA -0.244 4.307 4.550 0.001 0.000 0.287 79 Y C 1.046 176.498 175.900 -0.747 0.000 1.156 79 Y CA 1.778 59.462 58.100 -0.694 0.000 1.182 79 Y CB -0.088 37.816 38.460 -0.926 0.000 0.979 79 Y HN 0.347 nan 8.280 nan 0.000 0.521 80 F N -0.314 119.412 119.950 -0.372 0.000 2.179 80 F HA 0.006 4.533 4.527 0.000 0.000 0.292 80 F C 2.269 177.871 175.800 -0.330 0.000 1.089 80 F CA 1.173 58.833 58.000 -0.567 0.000 1.295 80 F CB -0.697 37.954 39.000 -0.582 0.000 1.041 80 F HN -0.245 nan 8.300 nan 0.000 0.487 81 K N 0.266 120.687 120.400 0.035 0.000 2.147 81 K HA -0.179 4.141 4.320 0.001 0.000 0.205 81 K C 1.951 178.572 176.600 0.035 0.000 1.049 81 K CA 1.274 57.654 56.287 0.154 0.000 0.936 81 K CB -0.338 32.206 32.500 0.074 0.000 0.722 81 K HN 0.382 nan 8.250 nan 0.000 0.446 82 Q N 0.042 119.755 119.800 -0.147 0.000 2.291 82 Q HA -0.072 4.268 4.340 0.001 0.000 0.206 82 Q C 1.755 177.634 176.000 -0.201 0.000 0.976 82 Q CA 1.029 56.731 55.803 -0.168 0.000 0.875 82 Q CB 0.144 28.742 28.738 -0.234 0.000 0.927 82 Q HN 0.182 nan 8.270 nan 0.000 0.450 83 S N -0.043 115.461 115.700 -0.326 0.000 2.461 83 S HA 0.022 4.492 4.470 0.001 0.000 0.228 83 S C 0.163 174.609 174.600 -0.256 0.000 1.005 83 S CA 0.187 58.177 58.200 -0.349 0.000 0.942 83 S CB 0.048 63.010 63.200 -0.397 0.000 0.776 83 S HN 0.153 nan 8.310 nan 0.000 0.514 84 F N 2.443 122.415 119.950 0.037 0.000 2.418 84 F HA 0.266 4.794 4.527 0.001 0.000 0.341 84 F C -1.021 174.778 175.800 -0.001 0.000 1.120 84 F CA -2.281 55.736 58.000 0.028 0.000 1.232 84 F CB 0.005 39.025 39.000 0.034 0.000 1.175 84 F HN -0.056 nan 8.300 nan 0.000 0.569 85 P HA -0.065 nan 4.420 nan 0.000 0.231 85 P C 0.747 178.173 177.300 0.210 0.000 1.168 85 P CA 0.980 64.218 63.100 0.230 0.000 0.779 85 P CB 0.257 32.023 31.700 0.109 0.000 0.844 86 E N 0.366 120.631 120.200 0.107 0.000 2.118 86 E HA 0.078 4.429 4.350 0.001 0.000 0.195 86 E C 1.411 178.036 176.600 0.041 0.000 0.992 86 E CA 1.453 57.884 56.400 0.052 0.000 0.804 86 E CB -0.799 28.905 29.700 0.005 0.000 0.741 86 E HN 0.359 nan 8.360 nan 0.000 0.458 87 G N -0.681 108.101 108.800 -0.031 0.000 2.627 87 G HA2 -0.035 3.925 3.960 0.001 0.000 0.214 87 G HA3 -0.035 3.925 3.960 0.001 0.000 0.214 87 G C -0.503 174.334 174.900 -0.106 0.000 1.331 87 G CA -0.460 44.529 45.100 -0.184 0.000 0.891 87 G HN 0.398 nan 8.290 nan 0.000 0.539 88 F N -2.415 117.478 119.950 -0.095 0.000 2.741 88 F HA 0.892 5.420 4.527 0.001 0.000 0.313 88 F C 0.009 175.843 175.800 0.057 0.000 1.153 88 F CA -0.308 57.684 58.000 -0.013 0.000 0.931 88 F CB 1.285 40.300 39.000 0.024 0.000 1.335 88 F HN 1.319 nan 8.300 nan 0.000 0.460 89 T N -1.206 113.564 114.554 0.359 0.000 2.930 89 T HA 0.755 5.106 4.350 0.001 0.000 0.290 89 T C -1.368 173.585 174.700 0.421 0.000 1.052 89 T CA -0.608 61.588 62.100 0.161 0.000 1.017 89 T CB 2.231 71.126 68.868 0.046 0.000 1.137 89 T HN 1.239 nan 8.240 nan 0.000 0.511 90 W N 0.844 122.213 121.300 0.114 0.000 3.031 90 W HA 0.759 5.420 4.660 0.002 0.000 0.337 90 W C -1.343 175.134 176.519 -0.069 0.000 1.187 90 W CA -1.071 56.308 57.345 0.057 0.000 1.166 90 W CB 1.204 30.741 29.460 0.129 0.000 1.437 90 W HN 1.025 nan 8.180 nan 0.000 0.551 91 E N 1.905 122.307 120.200 0.337 0.000 2.331 91 E HA 0.742 5.093 4.350 0.001 0.000 0.275 91 E C -1.638 175.119 176.600 0.261 0.000 0.895 91 E CA -1.157 55.403 56.400 0.265 0.000 0.753 91 E CB 3.477 33.291 29.700 0.191 0.000 1.216 91 E HN 0.558 nan 8.360 nan 0.000 0.434 92 R N 1.241 121.909 120.500 0.278 0.000 2.604 92 R HA 0.386 4.726 4.340 0.001 0.000 0.270 92 R C -1.639 174.768 176.300 0.179 0.000 1.052 92 R CA -0.384 55.828 56.100 0.186 0.000 0.902 92 R CB 2.641 33.045 30.300 0.174 0.000 1.233 92 R HN 0.672 nan 8.270 nan 0.000 0.455 93 T N 2.266 116.913 114.554 0.155 0.000 2.812 93 T HA 0.352 4.703 4.350 0.001 0.000 0.282 93 T C -0.872 173.964 174.700 0.228 0.000 0.990 93 T CA -0.366 61.845 62.100 0.186 0.000 0.960 93 T CB 1.718 70.667 68.868 0.135 0.000 0.948 93 T HN 0.441 nan 8.240 nan 0.000 0.438 94 T N 3.366 118.047 114.554 0.211 0.000 2.758 94 T HA 0.523 4.874 4.350 0.001 0.000 0.285 94 T C 0.360 175.129 174.700 0.115 0.000 0.981 94 T CA -0.726 61.441 62.100 0.111 0.000 0.965 94 T CB 0.729 69.621 68.868 0.040 0.000 0.927 94 T HN 0.710 nan 8.240 nan 0.000 0.448 95 T N 1.654 116.214 114.554 0.009 0.000 2.758 95 T HA 0.584 4.935 4.350 0.001 0.000 0.285 95 T C -0.651 173.900 174.700 -0.248 0.000 0.981 95 T CA -0.710 61.299 62.100 -0.151 0.000 0.965 95 T CB 0.272 69.119 68.868 -0.036 0.000 0.927 95 T HN 0.410 nan 8.240 nan 0.000 0.448 96 Y N 1.683 121.791 120.300 -0.320 0.000 2.352 96 Y HA 0.266 4.817 4.550 0.001 0.000 0.326 96 Y C 1.901 177.697 175.900 -0.174 0.000 1.166 96 Y CA -0.923 57.086 58.100 -0.152 0.000 1.182 96 Y CB 1.530 39.932 38.460 -0.096 0.000 1.216 96 Y HN 0.851 nan 8.280 nan 0.000 0.474 97 E N -0.196 120.044 120.200 0.066 0.000 2.338 97 E HA -0.194 4.157 4.350 0.001 0.000 0.197 97 E C 0.290 176.900 176.600 0.017 0.000 1.007 97 E CA 1.495 57.908 56.400 0.022 0.000 0.849 97 E CB -0.085 29.640 29.700 0.041 0.000 0.774 97 E HN 0.745 nan 8.360 nan 0.000 0.506 98 D N -0.515 119.910 120.400 0.042 0.000 2.342 98 D HA 0.134 4.774 4.640 0.001 0.000 0.221 98 D C 1.242 177.516 176.300 -0.044 0.000 1.101 98 D CA 0.365 54.373 54.000 0.015 0.000 0.837 98 D CB 0.636 41.463 40.800 0.046 0.000 0.938 98 D HN 0.341 nan 8.370 nan 0.000 0.508 99 G N -0.824 107.899 108.800 -0.130 0.000 2.218 99 G HA2 -0.130 3.831 3.960 0.001 0.000 0.216 99 G HA3 -0.130 3.831 3.960 0.001 0.000 0.216 99 G C 0.670 175.320 174.900 -0.417 0.000 0.994 99 G CA -0.188 44.788 45.100 -0.207 0.000 0.637 99 G HN 0.733 nan 8.290 nan 0.000 0.505 100 G N -0.127 108.347 108.800 -0.542 0.000 2.491 100 G HA2 0.533 4.493 3.960 0.001 0.000 0.242 100 G HA3 0.533 4.493 3.960 0.001 0.000 0.242 100 G C -0.622 173.708 174.900 -0.949 0.000 1.266 100 G CA -0.178 44.230 45.100 -1.153 0.000 0.844 100 G HN 0.385 nan 8.290 nan 0.000 0.571 101 F N 0.766 120.335 119.950 -0.635 0.000 2.547 101 F HA 0.427 4.955 4.527 0.001 0.000 0.316 101 F C -0.219 175.623 175.800 0.070 0.000 1.121 101 F CA -1.011 56.917 58.000 -0.119 0.000 0.911 101 F CB 2.424 41.385 39.000 -0.066 0.000 1.179 101 F HN 0.173 nan 8.300 nan 0.000 0.443 102 L N 3.633 125.134 121.223 0.463 0.000 2.372 102 L HA 0.549 4.890 4.340 0.001 0.000 0.273 102 L C -0.950 176.116 176.870 0.327 0.000 0.989 102 L CA 0.031 55.146 54.840 0.459 0.000 0.841 102 L CB 1.308 43.715 42.059 0.581 0.000 1.225 102 L HN 0.609 nan 8.230 nan 0.000 0.414 103 T N 3.911 118.619 114.554 0.256 0.000 2.824 103 T HA 0.835 5.186 4.350 0.001 0.000 0.280 103 T C -0.238 174.573 174.700 0.185 0.000 0.995 103 T CA -0.418 61.801 62.100 0.198 0.000 1.009 103 T CB 1.774 70.723 68.868 0.135 0.000 0.955 103 T HN 0.748 nan 8.240 nan 0.000 0.452 104 A N 2.446 125.387 122.820 0.201 0.000 2.486 104 A HA 0.677 4.997 4.320 0.001 0.000 0.300 104 A C -1.265 176.362 177.584 0.071 0.000 1.048 104 A CA -0.731 51.401 52.037 0.158 0.000 0.696 104 A CB 1.330 20.501 19.000 0.285 0.000 1.278 104 A HN 0.914 nan 8.150 nan 0.000 0.405 105 H N 2.084 121.046 119.070 -0.180 0.000 2.538 105 H HA 0.548 5.104 4.556 0.001 0.000 0.353 105 H C -1.493 173.502 175.328 -0.555 0.000 1.109 105 H CA -0.255 55.606 56.048 -0.312 0.000 1.192 105 H CB 1.725 31.389 29.762 -0.163 0.000 1.555 105 H HN 0.696 nan 8.280 nan 0.000 0.518 106 Q N 3.844 122.745 119.800 -1.498 0.000 2.347 106 Q HA 0.190 4.530 4.340 0.001 0.000 0.271 106 Q C -1.597 173.786 176.000 -1.029 0.000 1.064 106 Q CA -0.691 54.327 55.803 -1.308 0.000 0.800 106 Q CB 2.297 29.841 28.738 -1.989 0.000 1.304 106 Q HN 0.805 nan 8.270 nan 0.000 0.438 107 D N 1.967 122.037 120.400 -0.549 0.000 2.278 107 D HA 0.401 5.041 4.640 0.001 0.000 0.245 107 D C -1.200 174.972 176.300 -0.213 0.000 1.052 107 D CA -0.142 53.675 54.000 -0.305 0.000 0.834 107 D CB 1.517 42.247 40.800 -0.116 0.000 1.194 107 D HN 0.370 nan 8.370 nan 0.000 0.481 108 T N 2.086 116.471 114.554 -0.282 0.000 2.815 108 T HA 0.388 4.738 4.350 0.001 0.000 0.289 108 T C -0.305 174.317 174.700 -0.130 0.000 1.000 108 T CA -0.635 61.325 62.100 -0.233 0.000 0.958 108 T CB 1.156 69.551 68.868 -0.788 0.000 0.944 108 T HN 0.401 nan 8.240 nan 0.000 0.442 109 S N 2.811 118.541 115.700 0.049 0.000 2.599 109 S HA 0.798 5.268 4.470 0.001 0.000 0.294 109 S C -1.027 173.645 174.600 0.121 0.000 1.094 109 S CA -1.043 57.212 58.200 0.092 0.000 0.931 109 S CB 1.580 64.805 63.200 0.042 0.000 1.093 109 S HN 0.474 nan 8.310 nan 0.000 0.488 110 L N 1.928 123.224 121.223 0.122 0.000 2.276 110 L HA 0.595 4.935 4.340 0.001 0.000 0.286 110 L C -1.027 175.832 176.870 -0.018 0.000 1.024 110 L CA -0.098 54.729 54.840 -0.022 0.000 0.826 110 L CB 0.937 42.923 42.059 -0.122 0.000 1.211 110 L HN 0.854 nan 8.230 nan 0.000 0.422 111 D N 4.396 124.771 120.400 -0.041 0.000 2.505 111 D HA 0.520 5.161 4.640 0.001 0.000 0.242 111 D C 0.950 177.226 176.300 -0.040 0.000 1.136 111 D CA 0.874 54.856 54.000 -0.030 0.000 0.954 111 D CB 0.458 41.242 40.800 -0.027 0.000 1.002 111 D HN 0.844 nan 8.370 nan 0.000 0.512 112 G N 4.242 113.020 108.800 -0.037 0.000 3.274 112 G HA2 -0.315 3.646 3.960 0.001 0.000 0.313 112 G HA3 -0.315 3.646 3.960 0.001 0.000 0.313 112 G C 0.212 175.078 174.900 -0.058 0.000 1.295 112 G CA 0.703 45.780 45.100 -0.038 0.000 1.004 112 G HN 0.670 nan 8.290 nan 0.000 0.614 116 V N 2.169 121.992 119.914 -0.152 0.000 2.448 116 V HA 0.537 4.658 4.120 0.001 0.000 0.295 116 V C -1.163 174.961 176.094 0.050 0.000 1.025 116 V CA -0.657 61.570 62.300 -0.122 0.000 0.859 116 V CB 1.587 33.388 31.823 -0.038 0.000 0.988 116 V HN 0.378 nan 8.190 nan 0.000 0.431 117 Y N 2.817 123.121 120.300 0.007 0.000 2.352 117 Y HA 0.626 5.177 4.550 0.001 0.000 0.339 117 Y C 0.248 176.128 175.900 -0.033 0.000 0.992 117 Y CA -1.926 56.165 58.100 -0.015 0.000 1.100 117 Y CB 1.640 40.123 38.460 0.039 0.000 1.192 117 Y HN 0.492 nan 8.280 nan 0.000 0.458 118 K N 3.013 123.460 120.400 0.079 0.000 2.413 118 K HA 0.635 4.956 4.320 0.001 0.000 0.257 118 K C -1.161 175.400 176.600 -0.065 0.000 0.946 118 K CA -0.861 55.435 56.287 0.015 0.000 0.823 118 K CB 2.412 34.916 32.500 0.005 0.000 1.109 118 K HN 0.504 nan 8.250 nan 0.000 0.427 119 V N 0.586 120.476 119.914 -0.039 0.000 2.735 119 V HA 0.583 4.703 4.120 0.001 0.000 0.310 119 V C -1.339 174.739 176.094 -0.028 0.000 1.061 119 V CA -0.772 61.471 62.300 -0.096 0.000 0.913 119 V CB 1.603 33.377 31.823 -0.083 0.000 1.005 119 V HN 0.643 nan 8.190 nan 0.000 0.428 120 K N 6.313 126.698 120.400 -0.026 0.000 2.292 120 K HA 0.728 5.048 4.320 0.001 0.000 0.257 120 K C -1.391 175.231 176.600 0.037 0.000 0.940 120 K CA -0.741 55.559 56.287 0.022 0.000 0.811 120 K CB 2.226 34.751 32.500 0.042 0.000 1.120 120 K HN 0.590 nan 8.250 nan 0.000 0.428 121 I N 4.040 124.643 120.570 0.054 0.000 2.498 121 I HA 0.406 4.576 4.170 0.001 0.000 0.290 121 I C -0.705 175.464 176.117 0.086 0.000 1.032 121 I CA -0.740 60.611 61.300 0.085 0.000 1.073 121 I CB 1.526 39.581 38.000 0.092 0.000 1.251 121 I HN 0.542 nan 8.210 nan 0.000 0.426 122 L N 5.019 126.307 121.223 0.109 0.000 2.376 122 L HA 0.730 5.070 4.340 0.001 0.000 0.275 122 L C 0.131 177.104 176.870 0.172 0.000 0.987 122 L CA -0.405 54.501 54.840 0.111 0.000 0.828 122 L CB 2.279 44.383 42.059 0.075 0.000 1.249 122 L HN 0.732 nan 8.230 nan 0.000 0.409 123 G N 1.934 110.858 108.800 0.207 0.000 2.495 123 G HA2 0.702 4.662 3.960 0.001 0.000 0.318 123 G HA3 0.702 4.662 3.960 0.001 0.000 0.318 123 G C -1.356 173.738 174.900 0.323 0.000 1.257 123 G CA -0.430 44.883 45.100 0.355 0.000 0.962 123 G HN 0.703 nan 8.290 nan 0.000 0.483 124 N N -0.461 118.421 118.700 0.302 0.000 2.927 124 N HA 0.316 5.056 4.740 0.001 0.000 0.248 124 N C 0.161 175.708 175.510 0.062 0.000 1.443 124 N CA -0.890 52.275 53.050 0.192 0.000 0.870 124 N CB 0.925 39.478 38.487 0.111 0.000 1.444 124 N HN 0.329 nan 8.380 nan 0.000 0.519 125 N N -1.896 116.856 118.700 0.086 0.000 2.778 125 N HA -0.184 4.556 4.740 0.001 0.000 0.249 125 N C -1.213 174.260 175.510 -0.061 0.000 1.069 125 N CA 0.743 53.817 53.050 0.039 0.000 0.831 125 N CB -1.222 37.339 38.487 0.124 0.000 1.142 125 N HN 0.500 nan 8.380 nan 0.000 0.573 126 F N 2.542 122.504 119.950 0.020 0.000 2.541 126 F HA 0.167 4.694 4.527 0.000 0.000 0.378 126 F C -1.131 174.652 175.800 -0.027 0.000 1.068 126 F CA -1.190 56.782 58.000 -0.048 0.000 1.199 126 F CB 0.120 39.062 39.000 -0.097 0.000 1.091 126 F HN -0.080 nan 8.300 nan 0.000 0.555 127 P HA 0.029 nan 4.420 nan 0.000 0.268 127 P C 0.124 177.467 177.300 0.071 0.000 1.204 127 P CA 0.005 63.149 63.100 0.073 0.000 0.768 127 P CB 1.042 32.770 31.700 0.047 0.000 0.842 128 A N 3.702 126.553 122.820 0.051 0.000 1.978 128 A HA -0.200 4.120 4.320 0.001 0.000 0.220 128 A C 1.436 179.032 177.584 0.021 0.000 1.170 128 A CA 1.974 54.032 52.037 0.035 0.000 0.636 128 A CB -0.955 18.062 19.000 0.028 0.000 0.810 128 A HN 0.634 nan 8.150 nan 0.000 0.448 129 D N -0.798 119.614 120.400 0.021 0.000 2.328 129 D HA 0.227 4.868 4.640 0.001 0.000 0.221 129 D C 0.825 177.131 176.300 0.010 0.000 1.072 129 D CA 0.494 54.501 54.000 0.012 0.000 0.850 129 D CB -0.691 40.116 40.800 0.012 0.000 0.922 129 D HN 0.275 nan 8.370 nan 0.000 0.516 130 G N 1.256 110.067 108.800 0.018 0.000 2.504 130 G HA2 0.345 4.306 3.960 0.001 0.000 0.288 130 G HA3 0.345 4.306 3.960 0.001 0.000 0.288 130 G C -1.440 173.454 174.900 -0.010 0.000 1.182 130 G CA -1.254 43.855 45.100 0.016 0.000 0.894 130 G HN -0.130 nan 8.290 nan 0.000 0.521 131 P HA -0.103 nan 4.420 nan 0.000 0.219 131 P C 1.900 179.146 177.300 -0.090 0.000 1.146 131 P CA 0.523 63.590 63.100 -0.055 0.000 0.808 131 P CB 0.178 31.840 31.700 -0.062 0.000 0.779 132 V N -0.051 119.799 119.914 -0.108 0.000 2.270 132 V HA -0.198 3.922 4.120 0.001 0.000 0.245 132 V C 2.611 178.592 176.094 -0.187 0.000 1.043 132 V CA 1.792 63.965 62.300 -0.213 0.000 1.014 132 V CB -1.062 30.531 31.823 -0.384 0.000 0.645 132 V HN 0.029 nan 8.190 nan 0.000 0.447 133 M N -0.665 118.864 119.600 -0.119 0.000 2.319 133 M HA -0.021 4.459 4.480 0.001 0.000 0.265 133 M C 1.987 178.255 176.300 -0.053 0.000 1.068 133 M CA 1.166 56.419 55.300 -0.079 0.000 1.118 133 M CB -1.048 31.541 32.600 -0.019 0.000 1.395 133 M HN 0.325 nan 8.290 nan 0.000 0.435 134 Q N -0.072 119.700 119.800 -0.047 0.000 2.451 134 Q HA 0.034 4.374 4.340 0.001 0.000 0.206 134 Q C 0.203 176.177 176.000 -0.042 0.000 0.947 134 Q CA 0.070 55.851 55.803 -0.036 0.000 0.937 134 Q CB -0.320 28.401 28.738 -0.028 0.000 1.025 134 Q HN 0.462 nan 8.270 nan 0.000 0.511 135 N N 1.020 119.684 118.700 -0.061 0.000 2.740 135 N HA -0.169 4.571 4.740 0.001 0.000 0.248 135 N C -0.637 174.844 175.510 -0.050 0.000 1.062 135 N CA 0.664 53.680 53.050 -0.056 0.000 0.704 135 N CB -0.719 37.749 38.487 -0.031 0.000 0.968 135 N HN 0.322 nan 8.380 nan 0.000 0.547 136 K N -0.966 119.395 120.400 -0.065 0.000 2.564 136 K HA 0.341 4.661 4.320 0.001 0.000 0.205 136 K C 0.284 176.832 176.600 -0.087 0.000 1.053 136 K CA 0.021 56.271 56.287 -0.062 0.000 1.072 136 K CB 0.817 33.287 32.500 -0.050 0.000 0.822 136 K HN 0.322 nan 8.250 nan 0.000 0.497 137 A N 0.260 123.011 122.820 -0.115 0.000 2.351 137 A HA 0.496 4.816 4.320 0.001 0.000 0.257 137 A C 0.956 178.448 177.584 -0.152 0.000 1.087 137 A CA -0.074 51.862 52.037 -0.169 0.000 0.798 137 A CB 0.497 19.352 19.000 -0.241 0.000 1.033 137 A HN 0.359 nan 8.150 nan 0.000 0.488 138 G N 0.036 108.729 108.800 -0.179 0.000 3.774 138 G HA2 0.573 4.534 3.960 0.001 0.000 0.287 138 G HA3 0.573 4.534 3.960 0.001 0.000 0.287 138 G C 0.683 175.504 174.900 -0.131 0.000 1.030 138 G CA 0.677 45.700 45.100 -0.128 0.000 0.824 138 G HN 2.148 nan 8.290 nan 0.000 0.518 139 G N -0.966 107.698 108.800 -0.226 0.000 2.712 139 G HA2 -0.133 3.827 3.960 0.001 0.000 0.683 139 G HA3 -0.133 3.827 3.960 0.001 0.000 0.683 139 G C -0.557 174.178 174.900 -0.276 0.000 1.320 139 G CA -0.842 44.131 45.100 -0.211 0.000 0.847 139 G HN 0.329 nan 8.290 nan 0.000 0.553 140 W N 0.573 121.907 121.300 0.057 0.000 2.449 140 W HA 0.608 5.267 4.660 -0.000 0.000 0.331 140 W C 0.796 177.358 176.519 0.072 0.000 1.119 140 W CA -0.672 56.711 57.345 0.063 0.000 1.240 140 W CB 0.925 30.408 29.460 0.037 0.000 1.251 140 W HN 0.502 nan 8.180 nan 0.000 0.576 141 E N 2.976 123.391 120.200 0.358 0.000 2.392 141 E HA 0.129 4.479 4.350 0.001 0.000 0.259 141 E C -1.850 174.863 176.600 0.188 0.000 1.108 141 E CA -1.419 55.119 56.400 0.230 0.000 0.916 141 E CB -0.251 29.554 29.700 0.176 0.000 0.989 141 E HN 0.052 nan 8.360 nan 0.000 0.432 142 P HA 0.132 nan 4.420 nan 0.000 0.269 142 P C -0.249 177.083 177.300 0.054 0.000 1.217 142 P CA -0.112 63.037 63.100 0.082 0.000 0.783 142 P CB 0.604 32.339 31.700 0.059 0.000 0.898 143 G N -0.566 108.254 108.800 0.034 0.000 2.694 143 G HA2 0.598 4.558 3.960 0.001 0.000 0.290 143 G HA3 0.598 4.558 3.960 0.001 0.000 0.290 143 G C -1.334 173.580 174.900 0.023 0.000 1.386 143 G CA -0.689 44.415 45.100 0.006 0.000 0.872 143 G HN 0.782 nan 8.290 nan 0.000 0.475 144 C N -0.644 118.664 119.300 0.013 0.000 2.441 144 C HA 0.871 5.331 4.460 0.001 0.000 0.318 144 C C -0.473 174.542 174.990 0.042 0.000 1.222 144 C CA -1.071 57.978 59.018 0.053 0.000 1.474 144 C CB 0.979 28.751 27.740 0.054 0.000 2.125 144 C HN 0.900 nan 8.230 nan 0.000 0.479 145 E N 2.545 122.778 120.200 0.056 0.000 2.183 145 E HA 0.708 5.058 4.350 0.001 0.000 0.271 145 E C -0.714 175.845 176.600 -0.068 0.000 0.919 145 E CA -0.730 55.652 56.400 -0.030 0.000 0.781 145 E CB 1.442 31.093 29.700 -0.082 0.000 1.140 145 E HN 0.850 nan 8.360 nan 0.000 0.402 146 I N 1.424 121.910 120.570 -0.140 0.000 2.385 146 I HA 0.487 4.657 4.170 0.001 0.000 0.294 146 I C -1.298 174.525 176.117 -0.489 0.000 0.988 146 I CA -0.913 60.143 61.300 -0.407 0.000 1.265 146 I CB 0.854 38.729 38.000 -0.209 0.000 1.388 146 I HN 0.305 nan 8.210 nan 0.000 0.480 147 L N 7.425 128.150 121.223 -0.830 0.000 2.408 147 L HA 0.671 5.012 4.340 0.001 0.000 0.268 147 L C -0.894 175.624 176.870 -0.588 0.000 0.986 147 L CA -0.387 54.036 54.840 -0.695 0.000 0.820 147 L CB 1.920 43.543 42.059 -0.726 0.000 1.303 147 L HN 0.747 nan 8.230 nan 0.000 0.411 148 Y N -0.892 119.191 120.300 -0.361 0.000 2.641 148 Y HA 0.491 5.041 4.550 0.001 0.000 0.333 148 Y C -0.812 175.023 175.900 -0.109 0.000 1.174 148 Y CA -1.262 56.738 58.100 -0.165 0.000 1.057 148 Y CB 1.029 39.513 38.460 0.039 0.000 1.322 148 Y HN 0.579 nan 8.280 nan 0.000 0.457 149 E N 1.714 121.966 120.200 0.088 0.000 2.344 149 E HA 0.444 4.795 4.350 0.001 0.000 0.270 149 E C -1.325 175.321 176.600 0.078 0.000 1.021 149 E CA -0.479 55.921 56.400 -0.001 0.000 0.887 149 E CB 1.362 31.075 29.700 0.022 0.000 0.997 149 E HN 0.783 nan 8.360 nan 0.000 0.429 150 V N 3.237 123.140 119.914 -0.018 0.000 2.733 150 V HA 0.261 4.381 4.120 0.001 0.000 0.306 150 V C -1.014 175.081 176.094 0.002 0.000 1.084 150 V CA -0.505 61.811 62.300 0.028 0.000 0.905 150 V CB 1.842 33.699 31.823 0.057 0.000 1.010 150 V HN 0.905 nan 8.190 nan 0.000 0.424 151 D N 3.989 124.402 120.400 0.020 0.000 2.945 151 D HA -0.170 4.471 4.640 0.001 0.000 0.225 151 D C 1.160 177.470 176.300 0.017 0.000 1.158 151 D CA 2.075 56.085 54.000 0.017 0.000 0.805 151 D CB -1.406 39.402 40.800 0.014 0.000 1.098 151 D HN 2.159 nan 8.370 nan 0.000 0.426 152 G N -1.758 107.051 108.800 0.014 0.000 2.143 152 G HA2 -0.158 3.803 3.960 0.001 0.000 0.248 152 G HA3 -0.158 3.803 3.960 0.001 0.000 0.248 152 G C 0.431 175.348 174.900 0.027 0.000 0.991 152 G CA 1.229 46.342 45.100 0.022 0.000 0.689 152 G HN 1.301 nan 8.290 nan 0.000 0.522 153 V N -3.364 116.542 119.914 -0.013 0.000 3.164 153 V HA 0.921 5.041 4.120 0.001 0.000 0.313 153 V C 0.043 176.000 176.094 -0.228 0.000 1.188 153 V CA -1.604 60.669 62.300 -0.046 0.000 1.058 153 V CB 2.037 33.876 31.823 0.027 0.000 1.110 153 V HN 0.707 nan 8.190 nan 0.000 0.453 154 L N 2.166 123.137 121.223 -0.421 0.000 2.272 154 L HA 0.722 5.062 4.340 0.001 0.000 0.289 154 L C -0.160 176.586 176.870 -0.208 0.000 1.032 154 L CA 0.013 54.556 54.840 -0.494 0.000 0.810 154 L CB 0.699 42.155 42.059 -1.004 0.000 1.205 154 L HN 1.111 nan 8.230 nan 0.000 0.422 155 C N 4.187 123.301 119.300 -0.311 0.000 2.358 155 C HA 0.945 5.405 4.460 0.001 0.000 0.342 155 C C 0.455 175.232 174.990 -0.356 0.000 1.234 155 C CA -0.015 58.794 59.018 -0.348 0.000 1.969 155 C CB 0.150 27.590 27.740 -0.501 0.000 2.346 155 C HN 0.991 nan 8.230 nan 0.000 0.525 156 G N 4.796 113.460 108.800 -0.228 0.000 2.566 156 G HA2 0.632 4.592 3.960 0.001 0.000 0.311 156 G HA3 0.632 4.592 3.960 0.001 0.000 0.311 156 G C -1.649 173.133 174.900 -0.197 0.000 1.322 156 G CA -0.113 44.903 45.100 -0.140 0.000 0.969 156 G HN 0.780 nan 8.290 nan 0.000 0.490 157 Q N 0.236 119.931 119.800 -0.175 0.000 2.305 157 Q HA 0.629 4.969 4.340 0.001 0.000 0.271 157 Q C -0.800 175.113 176.000 -0.145 0.000 1.046 157 Q CA -0.701 55.004 55.803 -0.163 0.000 0.798 157 Q CB 2.363 31.056 28.738 -0.076 0.000 1.286 157 Q HN 0.866 nan 8.270 nan 0.000 0.435 158 S N 1.945 117.529 115.700 -0.193 0.000 2.550 158 S HA 0.710 5.181 4.470 0.001 0.000 0.270 158 S C -1.062 173.428 174.600 -0.182 0.000 1.145 158 S CA -0.782 57.321 58.200 -0.162 0.000 0.852 158 S CB 1.226 64.311 63.200 -0.191 0.000 1.119 158 S HN 0.462 nan 8.310 nan 0.000 0.465 159 L N 2.311 123.458 121.223 -0.128 0.000 2.317 159 L HA 0.640 4.981 4.340 0.001 0.000 0.281 159 L C -0.224 176.578 176.870 -0.114 0.000 1.024 159 L CA -0.564 54.205 54.840 -0.119 0.000 0.810 159 L CB 1.654 43.673 42.059 -0.067 0.000 1.240 159 L HN 0.620 nan 8.230 nan 0.000 0.427 160 M N 2.164 121.692 119.600 -0.120 0.000 2.644 160 M HA 0.718 5.198 4.480 0.001 0.000 0.304 160 M C -0.801 175.598 176.300 0.165 0.000 1.215 160 M CA -0.640 54.630 55.300 -0.050 0.000 0.871 160 M CB 2.616 35.017 32.600 -0.331 0.000 1.740 160 M HN 0.622 nan 8.290 nan 0.000 0.464 161 A N 2.337 125.362 122.820 0.341 0.000 2.357 161 A HA 0.680 5.001 4.320 0.001 0.000 0.295 161 A C -1.537 176.319 177.584 0.454 0.000 1.121 161 A CA -0.580 51.663 52.037 0.344 0.000 0.742 161 A CB 0.933 20.017 19.000 0.140 0.000 1.181 161 A HN 0.712 nan 8.150 nan 0.000 0.454 162 L N 2.366 123.734 121.223 0.243 0.000 2.290 162 L HA 0.348 4.688 4.340 0.001 0.000 0.284 162 L C 0.286 177.101 176.870 -0.092 0.000 1.078 162 L CA 0.176 54.873 54.840 -0.237 0.000 0.815 162 L CB 0.515 42.294 42.059 -0.468 0.000 1.162 162 L HN 0.627 nan 8.230 nan 0.000 0.435 163 K N 4.539 124.840 120.400 -0.164 0.000 2.379 163 K HA 0.293 4.614 4.320 0.001 0.000 0.284 163 K C -0.756 175.703 176.600 -0.235 0.000 1.044 163 K CA -0.249 55.888 56.287 -0.249 0.000 0.974 163 K CB 0.360 32.756 32.500 -0.174 0.000 0.962 163 K HN 0.616 nan 8.250 nan 0.000 0.474 164 C N 3.700 122.853 119.300 -0.245 0.000 2.848 164 C HA 0.460 4.920 4.460 0.001 0.000 0.317 164 C C -2.305 172.604 174.990 -0.135 0.000 1.260 164 C CA -1.902 57.022 59.018 -0.157 0.000 1.656 164 C CB 1.290 28.964 27.740 -0.109 0.000 2.174 164 C HN 0.644 nan 8.230 nan 0.000 0.479 165 P HA 0.254 nan 4.420 nan 0.000 0.265 165 P C 0.591 177.853 177.300 -0.064 0.000 1.187 165 P CA 1.681 64.739 63.100 -0.069 0.000 0.766 165 P CB 0.140 31.811 31.700 -0.050 0.000 0.820 166 G N 2.176 110.944 108.800 -0.055 0.000 2.137 166 G HA2 -0.035 3.925 3.960 0.001 0.000 0.237 166 G HA3 -0.035 3.925 3.960 0.001 0.000 0.237 166 G C 0.787 175.659 174.900 -0.047 0.000 1.002 166 G CA 0.333 45.409 45.100 -0.041 0.000 0.702 166 G HN 1.066 nan 8.290 nan 0.000 0.515 167 G N -1.415 107.339 108.800 -0.077 0.000 2.153 167 G HA2 -0.262 3.699 3.960 0.001 0.000 0.252 167 G HA3 -0.262 3.699 3.960 0.001 0.000 0.252 167 G C 0.540 175.370 174.900 -0.117 0.000 0.994 167 G CA 1.057 46.105 45.100 -0.087 0.000 0.698 167 G HN 0.987 nan 8.290 nan 0.000 0.521 168 R N -0.477 119.934 120.500 -0.149 0.000 2.549 168 R HA 0.674 5.014 4.340 0.001 0.000 0.267 168 R C -0.408 175.727 176.300 -0.275 0.000 1.045 168 R CA -0.418 55.621 56.100 -0.102 0.000 1.115 168 R CB 0.672 30.946 30.300 -0.044 0.000 1.121 168 R HN 0.484 nan 8.270 nan 0.000 0.543 169 H N -0.479 118.598 119.070 0.011 0.000 2.768 169 H HA 0.425 4.981 4.556 0.001 0.000 0.371 169 H C -1.130 174.218 175.328 0.032 0.000 1.151 169 H CA -0.765 55.294 56.048 0.018 0.000 1.165 169 H CB 1.931 31.713 29.762 0.033 0.000 1.722 169 H HN 0.203 nan 8.280 nan 0.000 0.543 170 L N 3.086 124.409 121.223 0.167 0.000 2.325 170 L HA 0.400 4.740 4.340 0.001 0.000 0.281 170 L C -0.698 176.291 176.870 0.198 0.000 1.004 170 L CA -0.587 54.347 54.840 0.157 0.000 0.823 170 L CB 0.660 42.805 42.059 0.144 0.000 1.236 170 L HN 0.831 nan 8.230 nan 0.000 0.415 171 N N 3.984 122.773 118.700 0.148 0.000 2.489 171 N HA 0.728 5.468 4.740 0.001 0.000 0.284 171 N C -0.751 174.776 175.510 0.029 0.000 1.158 171 N CA -0.397 52.717 53.050 0.107 0.000 0.965 171 N CB 1.566 40.086 38.487 0.054 0.000 1.195 171 N HN 0.738 nan 8.380 nan 0.000 0.506 172 C N -1.683 117.574 119.300 -0.072 0.000 3.288 172 C HA 0.760 5.220 4.460 0.001 0.000 0.318 172 C C -0.834 174.021 174.990 -0.226 0.000 1.356 172 C CA -1.205 57.650 59.018 -0.271 0.000 1.359 172 C CB 1.128 28.426 27.740 -0.737 0.000 1.688 172 C HN 1.022 nan 8.230 nan 0.000 0.467 173 R N 1.067 121.433 120.500 -0.223 0.000 2.534 173 R HA 0.775 5.115 4.340 0.001 0.000 0.301 173 R C -1.835 174.311 176.300 -0.257 0.000 0.961 173 R CA -0.588 55.372 56.100 -0.232 0.000 0.871 173 R CB 1.117 31.299 30.300 -0.195 0.000 1.170 173 R HN 0.763 nan 8.270 nan 0.000 0.446 174 L N 4.706 125.738 121.223 -0.319 0.000 2.272 174 L HA 0.352 4.693 4.340 0.001 0.000 0.289 174 L C -0.716 175.958 176.870 -0.327 0.000 1.032 174 L CA -0.371 54.317 54.840 -0.252 0.000 0.810 174 L CB 1.292 43.184 42.059 -0.279 0.000 1.205 174 L HN 0.615 nan 8.230 nan 0.000 0.422 175 H N 1.032 120.044 119.070 -0.097 0.000 2.623 175 H HA 0.602 5.159 4.556 0.001 0.000 0.299 175 H C -0.518 174.734 175.328 -0.126 0.000 1.052 175 H CA -0.382 55.613 56.048 -0.088 0.000 1.231 175 H CB 0.840 30.581 29.762 -0.035 0.000 1.389 175 H HN 0.508 nan 8.280 nan 0.000 0.469 176 T N 2.516 116.989 114.554 -0.135 0.000 2.863 176 T HA 0.480 4.830 4.350 0.001 0.000 0.285 176 T C -0.000 174.491 174.700 -0.348 0.000 1.009 176 T CA -0.846 61.072 62.100 -0.302 0.000 0.989 176 T CB 1.640 70.156 68.868 -0.586 0.000 1.004 176 T HN 0.434 nan 8.240 nan 0.000 0.455 177 T N 2.734 117.098 114.554 -0.317 0.000 2.812 177 T HA 0.505 4.855 4.350 0.001 0.000 0.282 177 T C -1.232 173.327 174.700 -0.235 0.000 0.990 177 T CA -0.522 61.437 62.100 -0.235 0.000 0.960 177 T CB 0.380 69.208 68.868 -0.066 0.000 0.948 177 T HN 0.418 nan 8.240 nan 0.000 0.438 178 Y N 2.185 122.543 120.300 0.096 0.000 2.328 178 Y HA 0.558 5.109 4.550 0.000 0.000 0.337 178 Y C 0.892 176.940 175.900 0.246 0.000 1.008 178 Y CA -1.075 57.172 58.100 0.245 0.000 1.129 178 Y CB 1.113 39.716 38.460 0.237 0.000 1.185 178 Y HN 0.307 nan 8.280 nan 0.000 0.476 179 R N 1.815 122.596 120.500 0.469 0.000 2.371 179 R HA 0.367 4.707 4.340 0.001 0.000 0.312 179 R C -0.444 176.048 176.300 0.320 0.000 0.980 179 R CA -0.642 55.669 56.100 0.352 0.000 0.867 179 R CB 1.852 32.291 30.300 0.232 0.000 1.163 179 R HN 0.627 nan 8.270 nan 0.000 0.492 180 S N 1.417 117.233 115.700 0.194 0.000 2.572 180 S HA 0.042 4.513 4.470 0.001 0.000 0.279 180 S C 0.876 175.485 174.600 0.015 0.000 1.341 180 S CA -0.088 58.066 58.200 -0.078 0.000 1.043 180 S CB 0.639 63.557 63.200 -0.470 0.000 0.887 180 S HN 0.568 nan 8.310 nan 0.000 0.516 181 K N 1.755 122.153 120.400 -0.003 0.000 2.444 181 K HA 0.139 4.460 4.320 0.001 0.000 0.193 181 K C 0.251 176.839 176.600 -0.021 0.000 1.024 181 K CA 0.303 56.593 56.287 0.006 0.000 1.077 181 K CB 0.192 32.700 32.500 0.012 0.000 0.833 181 K HN 0.441 nan 8.250 nan 0.000 0.517 182 K N 2.073 122.435 120.400 -0.063 0.000 2.144 182 K HA 0.181 4.502 4.320 0.001 0.000 0.270 182 K C -2.411 174.165 176.600 -0.040 0.000 1.005 182 K CA -1.893 54.357 56.287 -0.061 0.000 0.932 182 K CB 0.728 33.165 32.500 -0.105 0.000 1.021 182 K HN -0.097 nan 8.250 nan 0.000 0.462 183 P HA 0.001 nan 4.420 nan 0.000 0.272 183 P C -0.067 177.232 177.300 -0.002 0.000 1.223 183 P CA 0.001 63.100 63.100 -0.002 0.000 0.784 183 P CB 0.900 32.600 31.700 0.000 0.000 0.923 184 A N 2.531 125.363 122.820 0.020 0.000 1.986 184 A HA -0.199 4.122 4.320 0.001 0.000 0.220 184 A C 2.147 179.741 177.584 0.016 0.000 1.171 184 A CA 2.287 54.344 52.037 0.034 0.000 0.640 184 A CB -1.676 17.351 19.000 0.045 0.000 0.811 184 A HN 0.672 nan 8.150 nan 0.000 0.451 185 S N -0.475 115.230 115.700 0.008 0.000 2.447 185 S HA 0.187 4.657 4.470 0.001 0.000 0.233 185 S C 1.616 176.212 174.600 -0.006 0.000 1.006 185 S CA 0.941 59.143 58.200 0.003 0.000 0.957 185 S CB -0.329 62.873 63.200 0.004 0.000 0.773 185 S HN 0.917 nan 8.310 nan 0.000 0.507 186 A N 0.173 122.984 122.820 -0.016 0.000 2.308 186 A HA 0.572 4.892 4.320 0.001 0.000 0.217 186 A C 0.206 177.764 177.584 -0.044 0.000 1.216 186 A CA -0.176 51.845 52.037 -0.027 0.000 0.864 186 A CB -0.045 18.937 19.000 -0.031 0.000 0.902 186 A HN 0.387 nan 8.150 nan 0.000 0.499 187 L N -0.228 120.972 121.223 -0.038 0.000 2.342 187 L HA 0.451 4.791 4.340 0.001 0.000 0.271 187 L C -0.011 176.846 176.870 -0.020 0.000 1.008 187 L CA -0.705 54.104 54.840 -0.052 0.000 0.818 187 L CB 1.582 43.611 42.059 -0.050 0.000 1.296 187 L HN -0.047 nan 8.230 nan 0.000 0.427 188 K N 3.796 124.177 120.400 -0.032 0.000 2.263 188 K HA 0.321 4.641 4.320 0.001 0.000 0.282 188 K C -0.776 175.826 176.600 0.002 0.000 1.089 188 K CA -0.551 55.726 56.287 -0.015 0.000 0.907 188 K CB 0.596 33.078 32.500 -0.031 0.000 1.148 188 K HN 0.451 nan 8.250 nan 0.000 0.470 189 M N 6.095 125.712 119.600 0.028 0.000 2.219 189 M HA 0.201 4.682 4.480 0.001 0.000 0.353 189 M C -1.903 174.408 176.300 0.019 0.000 1.304 189 M CA -2.469 52.851 55.300 0.034 0.000 1.115 189 M CB 0.156 32.773 32.600 0.028 0.000 1.664 189 M HN 0.250 nan 8.290 nan 0.000 0.459 190 P HA 0.160 nan 4.420 nan 0.000 0.274 190 P C -0.295 177.080 177.300 0.124 0.000 1.231 190 P CA -0.220 62.900 63.100 0.033 0.000 0.790 190 P CB 0.902 32.602 31.700 -0.001 0.000 0.951 191 E N 0.848 121.160 120.200 0.186 0.000 2.391 191 E HA 0.064 4.414 4.350 0.001 0.000 0.255 191 E C 0.043 176.860 176.600 0.362 0.000 1.187 191 E CA -0.480 56.079 56.400 0.265 0.000 0.941 191 E CB 0.234 30.119 29.700 0.308 0.000 1.010 191 E HN 0.411 nan 8.360 nan 0.000 0.458 192 F N 3.137 123.189 119.950 0.171 0.000 2.604 192 F HA -0.120 4.407 4.527 0.000 0.000 0.393 192 F C 0.756 176.631 175.800 0.126 0.000 1.043 192 F CA 0.889 58.934 58.000 0.075 0.000 1.227 192 F CB 0.137 39.106 39.000 -0.051 0.000 1.016 192 F HN 0.361 nan 8.300 nan 0.000 0.556 193 H N 3.920 122.645 119.070 -0.575 0.000 2.933 193 H HA 0.430 4.986 4.556 0.000 0.000 0.310 193 H C -1.866 172.957 175.328 -0.843 0.000 1.351 193 H CA -1.244 54.521 56.048 -0.472 0.000 1.137 193 H CB 0.694 30.300 29.762 -0.260 0.000 1.853 193 H HN 0.442 nan 8.280 nan 0.000 0.539 194 F N 0.001 119.899 119.950 -0.088 0.000 2.492 194 F HA 0.452 4.981 4.527 0.003 0.000 0.327 194 F C 0.249 175.997 175.800 -0.087 0.000 1.079 194 F CA -0.700 57.221 58.000 -0.132 0.000 0.967 194 F CB 2.126 41.112 39.000 -0.023 0.000 1.169 194 F HN 0.403 nan 8.300 nan 0.000 0.472 195 E N 1.689 121.928 120.200 0.066 0.000 2.185 195 E HA 0.212 4.562 4.350 0.001 0.000 0.261 195 E C -1.521 175.092 176.600 0.022 0.000 0.879 195 E CA -0.838 55.553 56.400 -0.015 0.000 0.756 195 E CB 1.459 31.176 29.700 0.029 0.000 1.152 195 E HN 0.456 nan 8.360 nan 0.000 0.416 196 D N 2.279 122.616 120.400 -0.105 0.000 2.264 196 D HA 0.246 4.886 4.640 0.001 0.000 0.250 196 D C -0.367 175.786 176.300 -0.244 0.000 1.113 196 D CA 0.236 54.183 54.000 -0.088 0.000 0.871 196 D CB 0.804 41.551 40.800 -0.089 0.000 1.167 196 D HN 0.382 nan 8.370 nan 0.000 0.447 197 H N 1.455 120.471 119.070 -0.090 0.000 2.717 197 H HA 0.429 4.985 4.556 0.000 0.000 0.366 197 H C -0.446 174.830 175.328 -0.086 0.000 1.132 197 H CA -0.620 55.361 56.048 -0.112 0.000 1.180 197 H CB 2.675 32.349 29.762 -0.147 0.000 1.678 197 H HN 0.218 nan 8.280 nan 0.000 0.537 198 R N 3.477 123.979 120.500 0.003 0.000 2.502 198 R HA 0.439 4.780 4.340 0.001 0.000 0.300 198 R C -1.448 174.830 176.300 -0.036 0.000 0.984 198 R CA -0.563 55.544 56.100 0.011 0.000 0.882 198 R CB 0.996 31.312 30.300 0.027 0.000 1.180 198 R HN 0.526 nan 8.270 nan 0.000 0.444 199 I N 3.555 124.150 120.570 0.042 0.000 2.406 199 I HA 0.335 4.505 4.170 0.001 0.000 0.290 199 I C -0.431 175.781 176.117 0.158 0.000 0.999 199 I CA -0.578 60.756 61.300 0.057 0.000 1.124 199 I CB 2.066 40.107 38.000 0.068 0.000 1.289 199 I HN 0.494 nan 8.210 nan 0.000 0.441 200 E N 5.564 125.870 120.200 0.177 0.000 2.234 200 E HA 0.591 4.942 4.350 0.001 0.000 0.266 200 E C -1.388 175.330 176.600 0.196 0.000 0.877 200 E CA -0.737 55.790 56.400 0.213 0.000 0.758 200 E CB 3.297 33.160 29.700 0.272 0.000 1.170 200 E HN 0.214 nan 8.360 nan 0.000 0.415 201 V N 2.990 123.003 119.914 0.165 0.000 2.604 201 V HA 0.350 4.470 4.120 0.001 0.000 0.305 201 V C -0.553 175.634 176.094 0.154 0.000 1.043 201 V CA -0.831 61.568 62.300 0.164 0.000 0.888 201 V CB 1.888 33.799 31.823 0.148 0.000 0.995 201 V HN 0.560 nan 8.190 nan 0.000 0.429 202 K N 2.758 123.259 120.400 0.169 0.000 2.274 202 K HA 0.417 4.737 4.320 0.001 0.000 0.262 202 K C -0.417 176.284 176.600 0.169 0.000 0.961 202 K CA -0.438 55.928 56.287 0.133 0.000 0.833 202 K CB 2.001 34.554 32.500 0.088 0.000 1.102 202 K HN 0.711 nan 8.250 nan 0.000 0.436 203 E N 3.651 123.926 120.200 0.125 0.000 1.996 203 E HA 0.040 4.390 4.350 0.001 0.000 0.280 203 E C 0.374 176.917 176.600 -0.095 0.000 1.092 203 E CA -0.253 56.139 56.400 -0.013 0.000 0.862 203 E CB 0.553 30.268 29.700 0.025 0.000 1.066 203 E HN 0.381 nan 8.360 nan 0.000 0.396 204 V N 3.979 123.815 119.914 -0.130 0.000 2.283 204 V HA -0.148 3.972 4.120 0.001 0.000 0.243 204 V C 0.976 177.010 176.094 -0.101 0.000 1.039 204 V CA 1.366 63.616 62.300 -0.084 0.000 1.016 204 V CB -0.214 31.578 31.823 -0.052 0.000 0.650 204 V HN 0.682 nan 8.190 nan 0.000 0.449 205 Q N 0.018 119.735 119.800 -0.139 0.000 2.337 205 Q HA 0.252 4.592 4.340 0.001 0.000 0.270 205 Q C -0.748 175.140 176.000 -0.186 0.000 1.043 205 Q CA -0.821 54.927 55.803 -0.092 0.000 0.794 205 Q CB 1.428 30.198 28.738 0.054 0.000 1.281 205 Q HN 0.145 nan 8.270 nan 0.000 0.446 206 K N 1.746 122.080 120.400 -0.111 0.000 2.366 206 K HA -0.059 4.261 4.320 0.001 0.000 0.272 206 K C 0.593 177.149 176.600 -0.073 0.000 1.151 206 K CA 1.469 57.704 56.287 -0.086 0.000 1.173 206 K CB -0.419 32.060 32.500 -0.035 0.000 0.853 206 K HN 0.998 nan 8.250 nan 0.000 0.473 207 G N 3.303 112.067 108.800 -0.059 0.000 2.168 207 G HA2 -0.302 3.658 3.960 0.001 0.000 0.257 207 G HA3 -0.302 3.658 3.960 0.001 0.000 0.257 207 G C 0.779 175.702 174.900 0.038 0.000 0.997 207 G CA 0.748 45.901 45.100 0.089 0.000 0.708 207 G HN 0.607 nan 8.290 nan 0.000 0.520 208 K N -1.214 119.097 120.400 -0.148 0.000 2.606 208 K HA 0.162 4.483 4.320 0.001 0.000 0.199 208 K C 0.210 176.571 176.600 -0.400 0.000 1.403 208 K CA 0.518 56.681 56.287 -0.206 0.000 1.011 208 K CB 0.759 33.167 32.500 -0.155 0.000 1.623 208 K HN 0.513 nan 8.250 nan 0.000 0.512 209 H N -0.644 118.244 119.070 -0.303 0.000 2.589 209 H HA 0.444 5.000 4.556 0.001 0.000 0.351 209 H C -1.377 173.671 175.328 -0.467 0.000 1.074 209 H CA -0.466 55.449 56.048 -0.222 0.000 1.203 209 H CB 1.302 30.986 29.762 -0.130 0.000 1.558 209 H HN -0.074 nan 8.280 nan 0.000 0.522 210 Y N 0.274 120.655 120.300 0.136 0.000 2.553 210 Y HA 0.356 4.907 4.550 0.001 0.000 0.347 210 Y C -0.195 175.761 175.900 0.094 0.000 1.019 210 Y CA -0.987 57.170 58.100 0.095 0.000 1.032 210 Y CB 2.010 40.513 38.460 0.072 0.000 1.284 210 Y HN 0.527 nan 8.280 nan 0.000 0.466 211 E N 1.515 121.859 120.200 0.240 0.000 2.212 211 E HA 0.429 4.779 4.350 0.001 0.000 0.268 211 E C -1.444 175.264 176.600 0.180 0.000 0.902 211 E CA -1.101 55.402 56.400 0.171 0.000 0.779 211 E CB 2.700 32.469 29.700 0.115 0.000 1.172 211 E HN 0.476 nan 8.360 nan 0.000 0.409 212 Q N 2.511 122.405 119.800 0.157 0.000 2.285 212 Q HA 0.290 4.630 4.340 0.001 0.000 0.269 212 Q C -2.020 174.083 176.000 0.171 0.000 1.030 212 Q CA -0.791 55.105 55.803 0.155 0.000 0.788 212 Q CB 1.554 30.365 28.738 0.122 0.000 1.266 212 Q HN 0.611 nan 8.270 nan 0.000 0.438 213 Y N 2.260 122.591 120.300 0.052 0.000 2.377 213 Y HA 0.578 5.128 4.550 0.000 0.000 0.339 213 Y C -1.373 174.550 175.900 0.038 0.000 1.011 213 Y CA -0.589 57.529 58.100 0.030 0.000 1.093 213 Y CB 1.771 40.247 38.460 0.028 0.000 1.201 213 Y HN 0.713 nan 8.280 nan 0.000 0.455 214 E N 4.138 123.901 120.200 -0.728 0.000 2.314 214 E HA 0.772 5.122 4.350 0.001 0.000 0.272 214 E C -1.936 174.183 176.600 -0.801 0.000 0.884 214 E CA -1.072 54.921 56.400 -0.677 0.000 0.753 214 E CB 1.709 31.268 29.700 -0.235 0.000 1.213 214 E HN 0.877 nan 8.360 nan 0.000 0.432 215 A N 2.315 124.779 122.820 -0.593 0.000 2.365 215 A HA 0.896 5.216 4.320 0.001 0.000 0.318 215 A C -1.263 176.174 177.584 -0.245 0.000 1.091 215 A CA -0.167 51.690 52.037 -0.300 0.000 0.763 215 A CB 1.707 20.622 19.000 -0.142 0.000 1.248 215 A HN 0.597 nan 8.150 nan 0.000 0.442 216 A N 1.469 124.141 122.820 -0.247 0.000 2.459 216 A HA 0.683 5.003 4.320 0.001 0.000 0.296 216 A C -1.268 176.119 177.584 -0.328 0.000 1.039 216 A CA -0.400 51.371 52.037 -0.444 0.000 0.698 216 A CB 1.384 20.014 19.000 -0.617 0.000 1.261 216 A HN 1.356 nan 8.150 nan 0.000 0.405 217 V N 1.217 120.924 119.914 -0.346 0.000 2.588 217 V HA 0.771 4.892 4.120 0.001 0.000 0.304 217 V C 0.367 176.264 176.094 -0.327 0.000 1.042 217 V CA -0.387 61.746 62.300 -0.277 0.000 0.877 217 V CB 1.709 33.432 31.823 -0.168 0.000 0.996 217 V HN 1.391 nan 8.190 nan 0.000 0.425 218 A N 5.560 128.105 122.820 -0.458 0.000 2.292 218 A HA 0.958 5.279 4.320 0.001 0.000 0.319 218 A C -0.032 177.364 177.584 -0.314 0.000 1.206 218 A CA -0.560 51.202 52.037 -0.458 0.000 0.835 218 A CB 0.707 19.088 19.000 -1.033 0.000 1.164 218 A HN 1.045 nan 8.150 nan 0.000 0.505 219 R N 0.947 121.356 120.500 -0.151 0.000 2.752 219 R HA 0.677 5.017 4.340 0.001 0.000 0.271 219 R C -1.615 174.691 176.300 0.011 0.000 1.026 219 R CA -0.833 55.192 56.100 -0.125 0.000 0.901 219 R CB 0.583 30.870 30.300 -0.022 0.000 1.243 219 R HN 0.441 nan 8.270 nan 0.000 0.463 223 A N 0.978 123.806 122.820 0.013 0.000 1.898 223 A HA 0.373 4.693 4.320 0.001 0.000 0.216 223 A C 1.315 178.899 177.584 -0.001 0.000 1.181 223 A CA 1.725 53.758 52.037 -0.006 0.000 0.620 223 A CB -0.064 18.914 19.000 -0.036 0.000 0.819 223 A HN 0.233 nan 8.150 nan 0.000 0.442 224 A N 1.311 124.132 122.820 0.002 0.000 2.328 224 A HA 0.600 4.920 4.320 0.001 0.000 0.318 224 A C -2.367 175.234 177.584 0.030 0.000 1.347 224 A CA -1.406 50.637 52.037 0.009 0.000 0.842 224 A CB 0.057 19.057 19.000 0.000 0.000 1.148 224 A HN 0.327 nan 8.150 nan 0.000 0.499 225 P HA 0.310 nan 4.420 nan 0.000 0.277 225 P C 0.085 177.398 177.300 0.022 0.000 1.240 225 P CA -0.156 62.964 63.100 0.032 0.000 0.798 225 P CB 1.390 33.103 31.700 0.022 0.000 0.979 226 S N 0.673 116.386 115.700 0.022 0.000 2.601 226 S HA 0.166 4.637 4.470 0.001 0.000 0.271 226 S C 0.844 175.420 174.600 -0.040 0.000 1.305 226 S CA -0.464 57.732 58.200 -0.007 0.000 1.022 226 S CB 0.336 63.533 63.200 -0.005 0.000 0.940 226 S HN 0.387 nan 8.310 nan 0.000 0.525 227 K N 2.607 122.966 120.400 -0.068 0.000 2.353 227 K HA 0.323 4.643 4.320 0.001 0.000 0.195 227 K C 0.341 176.864 176.600 -0.128 0.000 1.031 227 K CA 0.203 56.444 56.287 -0.077 0.000 1.079 227 K CB 0.144 32.609 32.500 -0.059 0.000 0.857 227 K HN 0.549 nan 8.250 nan 0.000 0.535 228 L N -0.160 120.932 121.223 -0.218 0.000 3.066 228 L HA 0.264 4.604 4.340 0.001 0.000 0.265 228 L C 0.574 177.173 176.870 -0.453 0.000 1.232 228 L CA -0.189 54.437 54.840 -0.357 0.000 1.031 228 L CB 1.010 42.765 42.059 -0.507 0.000 1.379 228 L HN 0.252 nan 8.230 nan 0.000 0.563 229 G N -0.224 108.423 108.800 -0.254 0.000 2.160 229 G HA2 -0.279 3.681 3.960 0.001 0.000 0.251 229 G HA3 -0.279 3.681 3.960 0.001 0.000 0.251 229 G C 0.099 174.933 174.900 -0.110 0.000 1.008 229 G CA 0.116 45.122 45.100 -0.158 0.000 0.724 229 G HN 0.541 nan 8.290 nan 0.000 0.514 230 H N -0.608 118.378 119.070 -0.141 0.000 2.508 230 H HA 0.494 5.050 4.556 0.000 0.000 0.344 230 H C 0.987 176.199 175.328 -0.193 0.000 1.192 230 H CA -1.190 54.732 56.048 -0.209 0.000 1.290 230 H CB 0.855 30.543 29.762 -0.123 0.000 1.571 230 H HN 0.300 nan 8.280 nan 0.000 0.555 231 H N 0.000 119.039 119.070 -0.051 0.000 2.539 231 H HA 0.000 4.556 4.556 0.000 0.000 0.296 231 H CA 0.000 55.912 56.048 -0.227 0.000 1.023 231 H CB 0.000 29.336 29.762 -0.709 0.000 1.292 231 H HN 0.000 nan 8.280 nan 0.000 0.496