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 1d5j_1_A DATA FIRST_RESID 83 DATA SEQUENCE FRTFPGIPKW RKTHLTYRIV NYTPDLPKDA VDSAVEKALK VWEEVTPLTF DATA SEQUENCE SRLYEGEADI MISFAVREHG DFYPFDGPGN VLAHAYAPGP GINGDAHFDD DATA SEQUENCE DEQWTKDTTG TNLFLVAAHE IGHSLGLFHS ANTEALMYPL YHSLTDLTRF DATA SEQUENCE RLSQDDINGI QSLYGPPPD 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 83 F HA 0.000 nan 4.527 nan 0.000 0.279 83 F C 0.000 175.813 175.800 0.022 0.000 0.967 83 F CA 0.000 58.023 58.000 0.038 0.000 1.383 83 F CB 0.000 39.023 39.000 0.039 0.000 1.145 84 R N 1.221 121.855 120.500 0.223 0.000 2.937 84 R HA 0.458 4.798 4.340 0.001 0.000 0.273 84 R C -1.085 175.285 176.300 0.117 0.000 1.176 84 R CA 0.111 56.261 56.100 0.083 0.000 1.132 84 R CB 1.394 31.738 30.300 0.073 0.000 1.270 84 R HN 1.153 nan 8.270 nan 0.000 0.425 85 T N 0.566 115.184 114.554 0.107 0.000 2.833 85 T HA 0.462 4.813 4.350 0.001 0.000 0.312 85 T C 0.334 174.943 174.700 -0.152 0.000 1.085 85 T CA -0.274 61.829 62.100 0.004 0.000 0.955 85 T CB 0.254 69.165 68.868 0.072 0.000 1.353 85 T HN 0.193 nan 8.240 nan 0.000 0.544 86 F N 1.658 121.610 119.950 0.002 0.000 2.364 86 F HA 0.501 5.029 4.527 0.002 0.000 0.316 86 F C -1.775 173.959 175.800 -0.109 0.000 1.133 86 F CA -2.143 55.800 58.000 -0.095 0.000 1.051 86 F CB 0.428 39.361 39.000 -0.112 0.000 1.342 86 F HN 0.369 nan 8.300 nan 0.000 0.507 87 P HA 0.213 nan 4.420 nan 0.000 0.281 87 P C 0.137 177.437 177.300 0.000 0.000 1.252 87 P CA 0.168 63.275 63.100 0.013 0.000 0.778 87 P CB 1.058 32.740 31.700 -0.030 0.000 0.895 88 G N 3.677 112.471 108.800 -0.011 0.000 2.168 88 G HA2 -0.317 3.643 3.960 0.001 0.000 0.263 88 G HA3 -0.317 3.643 3.960 0.001 0.000 0.263 88 G C 0.409 175.301 174.900 -0.015 0.000 0.977 88 G CA -0.030 45.057 45.100 -0.021 0.000 0.659 88 G HN 0.536 nan 8.290 nan 0.000 0.533 89 I N 0.408 120.985 120.570 0.012 0.000 5.026 89 I HA -0.158 4.012 4.170 0.001 0.000 0.126 89 I C -0.949 175.161 176.117 -0.012 0.000 1.267 89 I CA 0.658 61.969 61.300 0.018 0.000 2.647 89 I CB -1.235 36.765 38.000 0.001 0.000 2.149 89 I HN 0.336 nan 8.210 nan 0.000 0.322 90 P HA 0.350 nan 4.420 nan 0.000 0.271 90 P C -0.468 176.779 177.300 -0.088 0.000 1.216 90 P CA -0.148 62.896 63.100 -0.093 0.000 0.776 90 P CB 1.020 32.619 31.700 -0.168 0.000 0.881 91 K N 1.017 121.348 120.400 -0.115 0.000 2.578 91 K HA 0.413 4.734 4.320 0.001 0.000 0.269 91 K C -1.322 175.309 176.600 0.052 0.000 0.941 91 K CA -0.986 55.301 56.287 0.001 0.000 0.847 91 K CB 0.443 32.908 32.500 -0.058 0.000 1.397 91 K HN 0.146 nan 8.250 nan 0.000 0.422 92 W N 1.857 123.306 121.300 0.249 0.000 2.170 92 W HA 0.223 4.883 4.660 0.000 0.000 0.342 92 W C 1.202 177.812 176.519 0.152 0.000 1.294 92 W CA -0.394 57.036 57.345 0.141 0.000 1.246 92 W CB 0.385 29.881 29.460 0.061 0.000 1.156 92 W HN 0.473 nan 8.180 nan 0.000 0.572 93 R N 2.490 123.176 120.500 0.310 0.000 2.752 93 R HA 0.060 4.401 4.340 0.001 0.000 0.279 93 R C -0.634 175.769 176.300 0.171 0.000 1.212 93 R CA 0.182 56.400 56.100 0.197 0.000 1.169 93 R CB -0.627 29.748 30.300 0.124 0.000 1.286 93 R HN 0.628 nan 8.270 nan 0.000 0.564 94 K N -2.579 117.932 120.400 0.185 0.000 2.572 94 K HA 0.143 4.464 4.320 0.001 0.000 0.263 94 K C 0.317 176.910 176.600 -0.012 0.000 0.932 94 K CA -0.686 55.652 56.287 0.085 0.000 0.838 94 K CB 1.093 33.640 32.500 0.079 0.000 1.366 94 K HN -0.117 nan 8.250 nan 0.000 0.425 95 T N -2.824 111.701 114.554 -0.049 0.000 3.023 95 T HA -0.077 4.273 4.350 0.001 0.000 0.266 95 T C 0.540 175.086 174.700 -0.256 0.000 1.093 95 T CA 0.681 62.685 62.100 -0.160 0.000 1.129 95 T CB -0.280 68.533 68.868 -0.092 0.000 0.899 95 T HN 0.656 nan 8.240 nan 0.000 0.491 96 H N 0.753 119.672 119.070 -0.251 0.000 2.519 96 H HA 0.583 5.140 4.556 0.001 0.000 0.316 96 H C -1.094 174.054 175.328 -0.298 0.000 1.065 96 H CA -0.757 55.122 56.048 -0.282 0.000 1.264 96 H CB 0.614 30.279 29.762 -0.162 0.000 1.413 96 H HN 0.238 nan 8.280 nan 0.000 0.465 97 L N 4.112 124.817 121.223 -0.863 0.000 2.346 97 L HA 0.301 4.642 4.340 0.001 0.000 0.274 97 L C 0.398 177.044 176.870 -0.373 0.000 1.007 97 L CA -0.975 53.516 54.840 -0.582 0.000 0.818 97 L CB 2.220 43.933 42.059 -0.577 0.000 1.284 97 L HN 0.624 nan 8.230 nan 0.000 0.424 98 T N -1.232 113.210 114.554 -0.188 0.000 2.867 98 T HA 0.630 4.980 4.350 0.001 0.000 0.282 98 T C -0.707 174.019 174.700 0.044 0.000 1.000 98 T CA -0.569 61.507 62.100 -0.040 0.000 1.042 98 T CB 1.263 70.110 68.868 -0.035 0.000 0.973 98 T HN 0.490 nan 8.240 nan 0.000 0.465 99 Y N 0.191 120.435 120.300 -0.093 0.000 2.576 99 Y HA 0.832 5.383 4.550 0.001 0.000 0.346 99 Y C -0.491 175.333 175.900 -0.127 0.000 1.018 99 Y CA -1.606 56.433 58.100 -0.101 0.000 1.050 99 Y CB 1.868 40.258 38.460 -0.116 0.000 1.280 99 Y HN 0.943 nan 8.280 nan 0.000 0.474 100 R N 3.285 123.733 120.500 -0.086 0.000 2.522 100 R HA 0.536 4.876 4.340 0.001 0.000 0.283 100 R C -2.200 174.054 176.300 -0.077 0.000 1.074 100 R CA -0.679 55.297 56.100 -0.207 0.000 0.925 100 R CB 1.535 31.743 30.300 -0.154 0.000 1.205 100 R HN 0.978 nan 8.270 nan 0.000 0.436 101 I N 5.649 126.146 120.570 -0.122 0.000 2.291 101 I HA 0.100 4.271 4.170 0.001 0.000 0.292 101 I C 1.148 177.190 176.117 -0.124 0.000 1.064 101 I CA -0.371 60.847 61.300 -0.136 0.000 1.269 101 I CB 1.759 39.637 38.000 -0.204 0.000 1.418 101 I HN 0.525 nan 8.210 nan 0.000 0.485 102 V N 5.039 124.911 119.914 -0.070 0.000 2.719 102 V HA -0.058 4.063 4.120 0.001 0.000 0.252 102 V C 0.470 176.579 176.094 0.026 0.000 1.065 102 V CA 1.001 63.300 62.300 -0.002 0.000 1.086 102 V CB -1.334 30.508 31.823 0.031 0.000 0.700 102 V HN 0.990 nan 8.190 nan 0.000 0.467 103 N N -1.826 116.855 118.700 -0.032 0.000 3.020 103 N HA 0.327 5.068 4.740 0.001 0.000 0.248 103 N C -1.614 173.851 175.510 -0.075 0.000 1.480 103 N CA -0.916 52.173 53.050 0.066 0.000 0.874 103 N CB 1.177 39.749 38.487 0.142 0.000 1.433 103 N HN -0.006 nan 8.380 nan 0.000 0.530 104 Y N -1.120 119.240 120.300 0.099 0.000 2.462 104 Y HA 0.543 5.094 4.550 0.001 0.000 0.346 104 Y C 0.522 176.237 175.900 -0.309 0.000 0.976 104 Y CA -0.798 57.263 58.100 -0.065 0.000 1.044 104 Y CB 2.405 40.837 38.460 -0.048 0.000 1.230 104 Y HN 0.624 nan 8.280 nan 0.000 0.455 105 T N 3.772 117.919 114.554 -0.677 0.000 2.884 105 T HA 0.188 4.539 4.350 0.001 0.000 0.298 105 T C -1.861 172.695 174.700 -0.240 0.000 0.998 105 T CA -1.689 60.006 62.100 -0.675 0.000 1.124 105 T CB 0.695 68.843 68.868 -1.199 0.000 0.931 105 T HN 0.426 nan 8.240 nan 0.000 0.531 106 P HA 0.094 nan 4.420 nan 0.000 0.237 106 P C 0.363 177.636 177.300 -0.045 0.000 1.178 106 P CA 0.461 63.528 63.100 -0.055 0.000 0.766 106 P CB 0.140 31.826 31.700 -0.024 0.000 0.876 107 D N -1.311 119.059 120.400 -0.049 0.000 2.317 107 D HA 0.038 4.679 4.640 0.001 0.000 0.211 107 D C 0.511 176.811 176.300 -0.000 0.000 0.966 107 D CA 0.914 54.909 54.000 -0.008 0.000 0.876 107 D CB -0.007 40.820 40.800 0.046 0.000 0.927 107 D HN 0.117 nan 8.370 nan 0.000 0.519 108 L N -0.708 120.502 121.223 -0.022 0.000 2.415 108 L HA 0.467 4.808 4.340 0.001 0.000 0.256 108 L C -2.518 174.344 176.870 -0.015 0.000 1.010 108 L CA -2.455 52.384 54.840 -0.001 0.000 0.826 108 L CB 1.833 43.906 42.059 0.023 0.000 1.405 108 L HN -0.331 nan 8.230 nan 0.000 0.410 109 P HA 0.266 nan 4.420 nan 0.000 0.271 109 P C 0.053 177.338 177.300 -0.025 0.000 1.216 109 P CA -0.274 62.810 63.100 -0.026 0.000 0.771 109 P CB 0.559 32.249 31.700 -0.018 0.000 0.864 110 K N 1.553 121.895 120.400 -0.096 0.000 2.144 110 K HA -0.265 4.055 4.320 0.001 0.000 0.209 110 K C 1.376 177.967 176.600 -0.014 0.000 1.047 110 K CA 1.816 57.998 56.287 -0.174 0.000 0.927 110 K CB -0.379 31.807 32.500 -0.524 0.000 0.716 110 K HN 0.524 nan 8.250 nan 0.000 0.454 111 D N 0.543 120.929 120.400 -0.023 0.000 2.182 111 D HA -0.117 4.524 4.640 0.001 0.000 0.201 111 D C 1.672 178.001 176.300 0.049 0.000 0.986 111 D CA 1.297 55.308 54.000 0.018 0.000 0.847 111 D CB 0.051 40.851 40.800 -0.001 0.000 0.942 111 D HN 0.224 nan 8.370 nan 0.000 0.467 112 A N -0.316 122.531 122.820 0.046 0.000 1.970 112 A HA -0.013 4.307 4.320 0.001 0.000 0.216 112 A C 2.515 180.145 177.584 0.075 0.000 1.170 112 A CA 0.995 53.062 52.037 0.051 0.000 0.645 112 A CB -0.425 18.600 19.000 0.042 0.000 0.816 112 A HN 0.182 nan 8.150 nan 0.000 0.447 113 V N 0.568 120.551 119.914 0.114 0.000 2.358 113 V HA -0.224 3.897 4.120 0.001 0.000 0.246 113 V C 2.143 178.318 176.094 0.134 0.000 1.047 113 V CA 2.285 64.667 62.300 0.138 0.000 1.035 113 V CB -0.786 31.189 31.823 0.255 0.000 0.658 113 V HN 0.461 nan 8.190 nan 0.000 0.452 114 D N 0.156 120.670 120.400 0.190 0.000 2.084 114 D HA -0.129 4.512 4.640 0.001 0.000 0.194 114 D C 2.482 178.844 176.300 0.103 0.000 0.990 114 D CA 1.780 55.884 54.000 0.173 0.000 0.826 114 D CB -0.355 40.555 40.800 0.184 0.000 0.971 114 D HN 0.328 nan 8.370 nan 0.000 0.453 115 S N 0.263 116.008 115.700 0.075 0.000 2.359 115 S HA -0.207 4.263 4.470 0.001 0.000 0.224 115 S C 2.073 176.694 174.600 0.035 0.000 1.035 115 S CA 1.306 59.530 58.200 0.040 0.000 1.018 115 S CB -0.438 62.771 63.200 0.016 0.000 0.876 115 S HN 0.384 nan 8.310 nan 0.000 0.448 116 A N 1.240 124.093 122.820 0.054 0.000 1.873 116 A HA -0.111 4.210 4.320 0.001 0.000 0.218 116 A C 2.380 180.017 177.584 0.088 0.000 1.193 116 A CA 1.931 54.035 52.037 0.112 0.000 0.629 116 A CB -1.155 17.890 19.000 0.075 0.000 0.826 116 A HN 0.343 nan 8.150 nan 0.000 0.447 117 V N 0.105 120.009 119.914 -0.016 0.000 2.287 117 V HA -0.305 3.815 4.120 0.001 0.000 0.248 117 V C 2.428 178.437 176.094 -0.141 0.000 1.053 117 V CA 2.457 64.694 62.300 -0.105 0.000 1.027 117 V CB -0.957 30.803 31.823 -0.104 0.000 0.646 117 V HN 0.667 nan 8.190 nan 0.000 0.447 118 E N -0.266 119.898 120.200 -0.059 0.000 2.110 118 E HA -0.214 4.137 4.350 0.001 0.000 0.193 118 E C 2.258 178.841 176.600 -0.028 0.000 0.988 118 E CA 1.099 57.462 56.400 -0.061 0.000 0.804 118 E CB -0.123 29.597 29.700 0.033 0.000 0.745 118 E HN 0.573 nan 8.360 nan 0.000 0.458 119 K N 0.174 120.598 120.400 0.040 0.000 2.228 119 K HA 0.050 4.371 4.320 0.001 0.000 0.202 119 K C 2.095 178.897 176.600 0.335 0.000 1.051 119 K CA 0.682 57.032 56.287 0.105 0.000 0.960 119 K CB 0.123 32.563 32.500 -0.099 0.000 0.743 119 K HN 0.021 nan 8.250 nan 0.000 0.458 120 A N 1.407 124.384 122.820 0.263 0.000 1.930 120 A HA -0.091 4.230 4.320 0.001 0.000 0.217 120 A C 2.049 179.648 177.584 0.025 0.000 1.175 120 A CA 1.110 53.202 52.037 0.092 0.000 0.627 120 A CB -0.479 18.502 19.000 -0.031 0.000 0.815 120 A HN 0.129 nan 8.150 nan 0.000 0.443 121 L N -0.711 120.436 121.223 -0.127 0.000 2.109 121 L HA -0.140 4.200 4.340 0.001 0.000 0.207 121 L C 2.459 179.296 176.870 -0.055 0.000 1.086 121 L CA 0.996 55.645 54.840 -0.319 0.000 0.760 121 L CB -0.415 41.222 42.059 -0.703 0.000 0.910 121 L HN 0.198 nan 8.230 nan 0.000 0.437 122 K N 0.215 120.623 120.400 0.014 0.000 2.032 122 K HA -0.133 4.187 4.320 0.001 0.000 0.209 122 K C 2.143 178.785 176.600 0.071 0.000 1.048 122 K CA 1.167 57.497 56.287 0.073 0.000 0.927 122 K CB -0.829 31.706 32.500 0.058 0.000 0.712 122 K HN 0.133 nan 8.250 nan 0.000 0.441 123 V N 0.303 120.229 119.914 0.020 0.000 2.222 123 V HA -0.283 3.838 4.120 0.001 0.000 0.252 123 V C 2.193 178.164 176.094 -0.205 0.000 1.060 123 V CA 2.381 64.596 62.300 -0.142 0.000 1.027 123 V CB -0.763 30.880 31.823 -0.300 0.000 0.644 123 V HN 0.386 nan 8.190 nan 0.000 0.448 124 W N -0.206 121.162 121.300 0.113 0.000 2.418 124 W HA -0.057 4.603 4.660 -0.001 0.000 0.292 124 W C 2.505 179.124 176.519 0.167 0.000 1.213 124 W CA 1.002 58.428 57.345 0.135 0.000 1.283 124 W CB -0.318 29.232 29.460 0.149 0.000 1.119 124 W HN 0.252 nan 8.180 nan 0.000 0.542 125 E N 1.180 121.636 120.200 0.428 0.000 2.209 125 E HA -0.240 4.111 4.350 0.001 0.000 0.196 125 E C 1.530 178.236 176.600 0.176 0.000 0.993 125 E CA 1.412 58.011 56.400 0.331 0.000 0.819 125 E CB -0.074 29.856 29.700 0.384 0.000 0.745 125 E HN 0.388 nan 8.360 nan 0.000 0.477 126 E N -0.375 119.907 120.200 0.137 0.000 2.427 126 E HA -0.086 4.265 4.350 0.001 0.000 0.196 126 E C 1.326 177.969 176.600 0.071 0.000 1.028 126 E CA 0.938 57.386 56.400 0.080 0.000 0.864 126 E CB 0.636 30.363 29.700 0.045 0.000 0.813 126 E HN 0.292 nan 8.360 nan 0.000 0.514 127 V N -2.089 117.887 119.914 0.103 0.000 3.159 127 V HA 0.257 4.377 4.120 0.001 0.000 0.333 127 V C 0.150 176.317 176.094 0.122 0.000 1.424 127 V CA 0.012 62.368 62.300 0.094 0.000 1.125 127 V CB 0.056 31.925 31.823 0.077 0.000 1.075 127 V HN 0.104 nan 8.190 nan 0.000 0.482 128 T N -3.772 110.859 114.554 0.128 0.000 2.754 128 T HA 0.624 4.974 4.350 0.001 0.000 0.296 128 T C -2.958 171.778 174.700 0.061 0.000 1.205 128 T CA -1.128 61.046 62.100 0.123 0.000 1.009 128 T CB 1.627 70.601 68.868 0.176 0.000 1.368 128 T HN -0.056 nan 8.240 nan 0.000 0.509 129 P HA 0.349 nan 4.420 nan 0.000 0.257 129 P C -0.110 177.128 177.300 -0.103 0.000 1.281 129 P CA -0.101 62.993 63.100 -0.010 0.000 0.826 129 P CB -0.076 31.634 31.700 0.018 0.000 1.237 130 L N 0.413 121.528 121.223 -0.179 0.000 2.410 130 L HA 0.221 4.562 4.340 0.001 0.000 0.273 130 L C 0.924 177.506 176.870 -0.480 0.000 1.152 130 L CA 0.259 54.844 54.840 -0.425 0.000 0.855 130 L CB 0.288 42.049 42.059 -0.498 0.000 1.129 130 L HN 0.050 nan 8.230 nan 0.000 0.463 131 T N -0.484 113.684 114.554 -0.642 0.000 2.916 131 T HA 0.749 5.100 4.350 0.001 0.000 0.292 131 T C -0.698 173.492 174.700 -0.850 0.000 1.055 131 T CA -0.704 61.130 62.100 -0.444 0.000 1.009 131 T CB 1.730 70.568 68.868 -0.049 0.000 1.118 131 T HN 0.175 nan 8.240 nan 0.000 0.497 132 F N 0.528 120.413 119.950 -0.108 0.000 2.603 132 F HA 0.783 5.310 4.527 0.000 0.000 0.317 132 F C 0.375 176.196 175.800 0.035 0.000 1.066 132 F CA -0.740 57.138 58.000 -0.203 0.000 0.941 132 F CB 2.617 41.554 39.000 -0.105 0.000 1.291 132 F HN 0.975 nan 8.300 nan 0.000 0.472 133 S N 0.940 116.785 115.700 0.241 0.000 2.579 133 S HA 0.703 5.174 4.470 0.001 0.000 0.272 133 S C -1.360 173.229 174.600 -0.018 0.000 1.141 133 S CA -1.068 57.285 58.200 0.254 0.000 0.843 133 S CB 2.393 65.800 63.200 0.345 0.000 1.122 133 S HN 0.811 nan 8.310 nan 0.000 0.468 134 R N 1.227 121.572 120.500 -0.259 0.000 2.407 134 R HA 0.729 5.070 4.340 0.001 0.000 0.303 134 R C -1.189 174.826 176.300 -0.475 0.000 0.981 134 R CA -0.724 54.939 56.100 -0.729 0.000 0.905 134 R CB 0.708 30.521 30.300 -0.811 0.000 1.099 134 R HN 0.779 nan 8.270 nan 0.000 0.459 135 L N 3.602 124.493 121.223 -0.553 0.000 2.319 135 L HA 0.407 4.748 4.340 0.001 0.000 0.267 135 L C -0.495 176.050 176.870 -0.542 0.000 1.011 135 L CA -0.702 53.938 54.840 -0.332 0.000 0.818 135 L CB 1.768 43.726 42.059 -0.168 0.000 1.316 135 L HN 0.796 nan 8.230 nan 0.000 0.432 136 Y N -0.771 119.502 120.300 -0.045 0.000 2.527 136 Y HA 0.194 4.744 4.550 0.001 0.000 0.247 136 Y C 0.417 176.317 175.900 -0.001 0.000 1.138 136 Y CA -0.498 57.592 58.100 -0.017 0.000 1.228 136 Y CB 0.781 39.239 38.460 -0.003 0.000 1.252 136 Y HN 0.557 nan 8.280 nan 0.000 0.531 137 E N -1.251 119.001 120.200 0.086 0.000 2.454 137 E HA 0.585 4.936 4.350 0.001 0.000 0.279 137 E C -0.054 176.563 176.600 0.028 0.000 1.029 137 E CA -0.857 55.580 56.400 0.061 0.000 0.831 137 E CB 1.825 31.568 29.700 0.072 0.000 1.405 137 E HN 0.075 nan 8.360 nan 0.000 0.463 138 G N 0.616 109.433 108.800 0.027 0.000 2.860 138 G HA2 -0.196 3.764 3.960 0.001 0.000 0.553 138 G HA3 -0.196 3.764 3.960 0.001 0.000 0.553 138 G C -0.756 174.153 174.900 0.015 0.000 1.439 138 G CA -0.220 44.892 45.100 0.020 0.000 0.879 138 G HN 0.526 nan 8.290 nan 0.000 0.545 139 E N 0.545 120.757 120.200 0.020 0.000 2.152 139 E HA 0.525 4.875 4.350 0.001 0.000 0.285 139 E C 0.752 177.367 176.600 0.023 0.000 1.043 139 E CA 0.452 56.867 56.400 0.025 0.000 0.839 139 E CB 1.210 30.930 29.700 0.032 0.000 1.069 139 E HN 0.953 nan 8.360 nan 0.000 0.399 140 A N 3.761 126.591 122.820 0.016 0.000 2.282 140 A HA 0.220 4.540 4.320 0.001 0.000 0.319 140 A C 0.865 178.471 177.584 0.035 0.000 1.121 140 A CA -0.569 51.471 52.037 0.004 0.000 0.836 140 A CB 0.639 19.621 19.000 -0.030 0.000 1.146 140 A HN 0.529 nan 8.150 nan 0.000 0.494 141 D N 0.417 120.812 120.400 -0.008 0.000 2.108 141 D HA -0.133 4.507 4.640 0.001 0.000 0.190 141 D C 0.446 176.804 176.300 0.096 0.000 0.995 141 D CA 1.808 55.802 54.000 -0.011 0.000 0.834 141 D CB -0.174 40.341 40.800 -0.476 0.000 0.967 141 D HN 0.536 nan 8.370 nan 0.000 0.446 142 I N 2.085 122.674 120.570 0.031 0.000 2.268 142 I HA 0.060 4.230 4.170 0.001 0.000 0.290 142 I C 0.025 176.212 176.117 0.117 0.000 1.125 142 I CA -0.303 61.060 61.300 0.105 0.000 1.236 142 I CB 0.372 38.412 38.000 0.068 0.000 1.469 142 I HN -0.204 nan 8.210 nan 0.000 0.512 143 M N 6.630 126.304 119.600 0.123 0.000 2.143 143 M HA 0.402 4.882 4.480 0.001 0.000 0.348 143 M C -0.241 176.146 176.300 0.144 0.000 1.375 143 M CA -0.010 55.357 55.300 0.112 0.000 1.124 143 M CB 0.791 33.461 32.600 0.116 0.000 1.669 143 M HN 0.368 nan 8.290 nan 0.000 0.469 144 I N 2.917 123.551 120.570 0.106 0.000 2.412 144 I HA 0.490 4.660 4.170 0.001 0.000 0.296 144 I C 0.149 176.286 176.117 0.033 0.000 0.987 144 I CA -0.188 61.175 61.300 0.105 0.000 1.180 144 I CB 1.838 39.856 38.000 0.030 0.000 1.340 144 I HN 0.807 nan 8.210 nan 0.000 0.455 145 S N 4.528 120.257 115.700 0.048 0.000 2.567 145 S HA 0.621 5.091 4.470 0.001 0.000 0.270 145 S C -1.198 173.341 174.600 -0.101 0.000 1.152 145 S CA -0.914 57.275 58.200 -0.018 0.000 0.835 145 S CB 1.184 64.423 63.200 0.065 0.000 1.115 145 S HN 0.255 nan 8.310 nan 0.000 0.459 146 F N 0.970 120.970 119.950 0.083 0.000 2.422 146 F HA 0.907 5.434 4.527 0.001 0.000 0.333 146 F C 0.759 176.616 175.800 0.095 0.000 1.095 146 F CA 0.075 58.141 58.000 0.110 0.000 1.038 146 F CB 1.968 40.992 39.000 0.041 0.000 1.156 146 F HN 1.113 nan 8.300 nan 0.000 0.483 147 A N 1.230 124.231 122.820 0.303 0.000 2.602 147 A HA 0.894 5.215 4.320 0.001 0.000 0.290 147 A C -1.875 175.917 177.584 0.347 0.000 1.114 147 A CA -0.762 51.399 52.037 0.208 0.000 0.683 147 A CB 1.524 20.417 19.000 -0.178 0.000 1.281 147 A HN 0.490 nan 8.150 nan 0.000 0.416 148 V N 1.990 122.092 119.914 0.314 0.000 2.789 148 V HA 0.618 4.738 4.120 0.001 0.000 0.311 148 V C 0.605 176.910 176.094 0.352 0.000 1.073 148 V CA -0.918 61.577 62.300 0.325 0.000 0.921 148 V CB 1.528 33.467 31.823 0.193 0.000 1.009 148 V HN 1.098 nan 8.190 nan 0.000 0.426 149 R N 1.384 122.109 120.500 0.375 0.000 3.657 149 R HA -0.200 4.140 4.340 0.001 0.000 0.533 149 R C 0.263 176.732 176.300 0.282 0.000 0.241 149 R CA 1.211 57.485 56.100 0.289 0.000 1.659 149 R CB -0.942 29.464 30.300 0.176 0.000 0.920 149 R HN 0.828 nan 8.270 nan 0.000 0.599 150 E N 3.507 123.793 120.200 0.144 0.000 2.324 150 E HA 0.036 4.386 4.350 0.001 0.000 0.271 150 E C 0.881 177.516 176.600 0.059 0.000 1.028 150 E CA 0.445 56.858 56.400 0.021 0.000 0.890 150 E CB 0.129 29.823 29.700 -0.009 0.000 1.004 150 E HN 0.646 nan 8.360 nan 0.000 0.431 151 H N 1.192 120.219 119.070 -0.073 0.000 2.985 151 H HA 0.309 4.865 4.556 0.001 0.000 0.246 151 H C 0.817 176.069 175.328 -0.127 0.000 1.181 151 H CA 0.199 56.194 56.048 -0.089 0.000 0.972 151 H CB 0.468 30.163 29.762 -0.111 0.000 2.016 151 H HN 0.672 nan 8.280 nan 0.000 0.672 152 G N 1.427 110.067 108.800 -0.268 0.000 2.255 152 G HA2 -0.237 3.723 3.960 0.001 0.000 0.196 152 G HA3 -0.237 3.723 3.960 0.001 0.000 0.196 152 G C -0.286 174.427 174.900 -0.312 0.000 0.998 152 G CA 0.157 45.121 45.100 -0.227 0.000 0.656 152 G HN 0.681 nan 8.290 nan 0.000 0.490 153 D N -0.910 119.248 120.400 -0.403 0.000 2.712 153 D HA 0.672 5.313 4.640 0.001 0.000 0.252 153 D C 0.682 176.738 176.300 -0.406 0.000 1.123 153 D CA -1.172 52.624 54.000 -0.340 0.000 1.109 153 D CB -0.180 40.630 40.800 0.018 0.000 1.313 153 D HN -0.098 nan 8.370 nan 0.000 0.629 154 F N -1.823 118.050 119.950 -0.127 0.000 2.743 154 F HA 0.217 4.745 4.527 0.001 0.000 0.297 154 F C 0.206 175.755 175.800 -0.419 0.000 1.131 154 F CA 0.061 57.884 58.000 -0.296 0.000 1.426 154 F CB -0.008 38.751 39.000 -0.402 0.000 1.116 154 F HN 0.160 nan 8.300 nan 0.000 0.583 155 Y N 2.030 122.387 120.300 0.096 0.000 2.854 155 Y HA 0.308 4.858 4.550 0.001 0.000 0.330 155 Y C -2.188 173.750 175.900 0.063 0.000 1.037 155 Y CA -3.419 54.742 58.100 0.101 0.000 1.263 155 Y CB -0.255 38.269 38.460 0.105 0.000 1.120 155 Y HN -0.183 nan 8.280 nan 0.000 0.532 156 P HA -0.033 nan 4.420 nan 0.000 0.269 156 P C -0.195 177.249 177.300 0.241 0.000 1.215 156 P CA 0.271 63.428 63.100 0.094 0.000 0.780 156 P CB 1.007 32.760 31.700 0.088 0.000 0.898 157 F N 1.210 121.341 119.950 0.303 0.000 2.406 157 F HA 0.036 4.563 4.527 0.000 0.000 0.327 157 F C 1.562 177.442 175.800 0.134 0.000 1.153 157 F CA -0.362 57.747 58.000 0.183 0.000 1.218 157 F CB 0.589 39.658 39.000 0.114 0.000 1.215 157 F HN 0.319 nan 8.300 nan 0.000 0.570 158 D N 0.486 121.080 120.400 0.323 0.000 2.738 158 D HA 0.368 5.009 4.640 0.001 0.000 0.246 158 D C 0.524 176.888 176.300 0.107 0.000 1.270 158 D CA -0.029 54.079 54.000 0.181 0.000 0.833 158 D CB 0.069 40.959 40.800 0.150 0.000 1.040 158 D HN 0.768 nan 8.370 nan 0.000 0.487 159 G N 0.875 109.736 108.800 0.101 0.000 2.698 159 G HA2 -0.212 3.749 3.960 0.001 0.000 0.233 159 G HA3 -0.212 3.749 3.960 0.001 0.000 0.233 159 G C -2.574 172.317 174.900 -0.015 0.000 1.352 159 G CA -0.825 44.300 45.100 0.043 0.000 0.879 159 G HN 0.315 nan 8.290 nan 0.000 0.567 160 P HA 0.415 nan 4.420 nan 0.000 0.266 160 P C 1.014 178.263 177.300 -0.085 0.000 1.195 160 P CA 1.933 64.985 63.100 -0.080 0.000 0.768 160 P CB 0.436 32.098 31.700 -0.062 0.000 0.838 161 G N 2.659 111.379 108.800 -0.135 0.000 2.692 161 G HA2 -0.307 3.653 3.960 0.001 0.000 0.248 161 G HA3 -0.307 3.653 3.960 0.001 0.000 0.248 161 G C 0.288 175.137 174.900 -0.086 0.000 1.340 161 G CA 0.092 45.121 45.100 -0.118 0.000 0.896 161 G HN 0.661 nan 8.290 nan 0.000 0.570 162 N N -2.405 116.261 118.700 -0.056 0.000 1.629 162 N HA -0.269 4.471 4.740 0.001 0.000 0.153 162 N C 0.900 176.393 175.510 -0.029 0.000 0.652 162 N CA 1.784 54.820 53.050 -0.023 0.000 1.156 162 N CB -1.364 37.127 38.487 0.007 0.000 1.324 162 N HN 1.501 nan 8.380 nan 0.000 0.449 163 V N 3.168 123.088 119.914 0.011 0.000 2.425 163 V HA -0.020 4.101 4.120 0.001 0.000 0.276 163 V C 1.775 177.821 176.094 -0.080 0.000 1.017 163 V CA 0.444 62.760 62.300 0.026 0.000 1.062 163 V CB -0.023 31.889 31.823 0.149 0.000 0.997 163 V HN 0.297 nan 8.190 nan 0.000 0.476 164 L N 4.277 125.441 121.223 -0.098 0.000 2.162 164 L HA 0.423 4.763 4.340 0.001 0.000 0.205 164 L C 0.926 177.760 176.870 -0.060 0.000 1.086 164 L CA 1.075 55.836 54.840 -0.132 0.000 0.778 164 L CB -0.083 41.886 42.059 -0.151 0.000 0.928 164 L HN 0.783 nan 8.230 nan 0.000 0.446 165 A N -0.961 121.821 122.820 -0.062 0.000 2.581 165 A HA 0.502 4.823 4.320 0.001 0.000 0.294 165 A C -1.351 176.242 177.584 0.014 0.000 1.035 165 A CA -0.708 51.238 52.037 -0.152 0.000 0.684 165 A CB 0.635 19.439 19.000 -0.326 0.000 1.282 165 A HN 0.359 nan 8.150 nan 0.000 0.417 166 H N -0.302 118.793 119.070 0.042 0.000 2.894 166 H HA 0.934 5.491 4.556 0.001 0.000 0.368 166 H C -0.492 174.679 175.328 -0.263 0.000 1.181 166 H CA -0.806 55.199 56.048 -0.073 0.000 1.146 166 H CB 2.071 31.786 29.762 -0.078 0.000 1.839 166 H HN 1.618 nan 8.280 nan 0.000 0.557 167 A N 1.275 123.982 122.820 -0.188 0.000 2.609 167 A HA 0.539 4.860 4.320 0.001 0.000 0.291 167 A C -2.171 175.104 177.584 -0.515 0.000 1.096 167 A CA -0.839 51.035 52.037 -0.272 0.000 0.684 167 A CB 1.408 20.399 19.000 -0.014 0.000 1.282 167 A HN 0.576 nan 8.150 nan 0.000 0.412 168 Y N 0.354 120.553 120.300 -0.170 0.000 2.420 168 Y HA 0.624 5.175 4.550 0.001 0.000 0.334 168 Y C 0.991 176.762 175.900 -0.216 0.000 1.094 168 Y CA 0.030 57.990 58.100 -0.233 0.000 1.126 168 Y CB 1.551 39.880 38.460 -0.219 0.000 1.217 168 Y HN 0.956 nan 8.280 nan 0.000 0.462 169 A N 3.393 126.026 122.820 -0.310 0.000 2.429 169 A HA 0.321 4.642 4.320 0.001 0.000 0.242 169 A C -2.466 174.929 177.584 -0.315 0.000 1.088 169 A CA -1.228 50.553 52.037 -0.427 0.000 0.784 169 A CB -0.580 17.853 19.000 -0.945 0.000 1.038 169 A HN 0.515 nan 8.150 nan 0.000 0.501 170 P HA 0.378 nan 4.420 nan 0.000 0.267 170 P C 0.450 177.224 177.300 -0.876 0.000 1.201 170 P CA 1.496 63.956 63.100 -1.067 0.000 0.775 170 P CB 0.544 31.453 31.700 -1.318 0.000 0.854 171 G N 1.603 109.768 108.800 -1.058 0.000 2.368 171 G HA2 0.219 4.179 3.960 0.001 0.000 0.302 171 G HA3 0.219 4.179 3.960 0.001 0.000 0.302 171 G C -3.347 171.413 174.900 -0.232 0.000 1.329 171 G CA -0.845 43.963 45.100 -0.486 0.000 0.935 171 G HN 0.367 nan 8.290 nan 0.000 0.590 172 P HA 0.504 nan 4.420 nan 0.000 0.277 172 P C 1.152 178.441 177.300 -0.019 0.000 1.240 172 P CA 1.496 64.591 63.100 -0.007 0.000 0.798 172 P CB 1.229 32.919 31.700 -0.017 0.000 0.979 173 G N 2.287 111.098 108.800 0.018 0.000 2.556 173 G HA2 -0.369 3.591 3.960 0.001 0.000 0.283 173 G HA3 -0.369 3.591 3.960 0.001 0.000 0.283 173 G C 0.972 175.848 174.900 -0.040 0.000 1.177 173 G CA 0.242 45.334 45.100 -0.013 0.000 0.978 173 G HN 0.536 nan 8.290 nan 0.000 0.554 174 I N 1.991 122.486 120.570 -0.125 0.000 2.502 174 I HA -0.097 4.073 4.170 0.001 0.000 0.258 174 I C 1.133 177.067 176.117 -0.305 0.000 1.172 174 I CA 1.103 62.257 61.300 -0.244 0.000 1.430 174 I CB -0.465 37.281 38.000 -0.424 0.000 1.086 174 I HN 0.456 nan 8.210 nan 0.000 0.440 175 N N 0.588 119.167 118.700 -0.202 0.000 2.483 175 N HA 0.251 4.992 4.740 0.001 0.000 0.264 175 N C 0.791 176.342 175.510 0.068 0.000 1.197 175 N CA 1.181 54.162 53.050 -0.115 0.000 0.927 175 N CB 0.826 39.205 38.487 -0.180 0.000 1.065 175 N HN 0.353 nan 8.380 nan 0.000 0.461 176 G N 1.117 110.011 108.800 0.156 0.000 2.241 176 G HA2 -0.260 3.700 3.960 0.001 0.000 0.244 176 G HA3 -0.260 3.700 3.960 0.001 0.000 0.244 176 G C -0.337 174.732 174.900 0.281 0.000 0.998 176 G CA -0.159 45.170 45.100 0.381 0.000 0.621 176 G HN 0.586 nan 8.290 nan 0.000 0.519 177 D N 0.982 121.504 120.400 0.204 0.000 2.357 177 D HA 0.628 5.268 4.640 0.001 0.000 0.242 177 D C 0.488 176.845 176.300 0.095 0.000 1.153 177 D CA 1.022 55.116 54.000 0.158 0.000 0.918 177 D CB 1.379 42.261 40.800 0.136 0.000 1.181 177 D HN 0.959 nan 8.370 nan 0.000 0.435 178 A N 1.534 124.388 122.820 0.057 0.000 2.359 178 A HA 0.502 4.822 4.320 0.001 0.000 0.303 178 A C -1.184 176.370 177.584 -0.049 0.000 1.066 178 A CA -0.683 51.306 52.037 -0.080 0.000 0.730 178 A CB 0.617 19.607 19.000 -0.017 0.000 1.211 178 A HN 0.663 nan 8.150 nan 0.000 0.439 179 H N 0.929 119.912 119.070 -0.145 0.000 2.469 179 H HA 0.602 5.159 4.556 0.001 0.000 0.342 179 H C -1.401 173.665 175.328 -0.437 0.000 1.115 179 H CA -0.529 55.455 56.048 -0.105 0.000 1.204 179 H CB 1.715 31.541 29.762 0.105 0.000 1.492 179 H HN 0.564 nan 8.280 nan 0.000 0.499 180 F N 0.770 120.685 119.950 -0.059 0.000 2.480 180 F HA 0.132 4.659 4.527 0.001 0.000 0.329 180 F C 0.402 176.072 175.800 -0.217 0.000 1.091 180 F CA -1.044 56.795 58.000 -0.267 0.000 0.972 180 F CB 1.185 39.666 39.000 -0.864 0.000 1.150 180 F HN 0.508 nan 8.300 nan 0.000 0.467 181 D N 1.915 122.093 120.400 -0.369 0.000 2.317 181 D HA 0.030 4.670 4.640 0.001 0.000 0.252 181 D C 0.456 176.883 176.300 0.211 0.000 1.174 181 D CA 0.185 53.791 54.000 -0.656 0.000 0.866 181 D CB 0.874 41.096 40.800 -0.963 0.000 1.127 181 D HN 0.502 nan 8.370 nan 0.000 0.467 182 D N 2.172 122.717 120.400 0.242 0.000 2.347 182 D HA -0.090 4.551 4.640 0.001 0.000 0.215 182 D C 0.366 176.722 176.300 0.094 0.000 0.976 182 D CA 0.284 54.471 54.000 0.313 0.000 0.884 182 D CB 0.362 41.316 40.800 0.256 0.000 0.915 182 D HN 0.460 nan 8.370 nan 0.000 0.526 183 D N 1.032 121.439 120.400 0.011 0.000 2.390 183 D HA -0.042 4.599 4.640 0.001 0.000 0.235 183 D C 0.255 176.469 176.300 -0.144 0.000 1.040 183 D CA 0.635 54.609 54.000 -0.043 0.000 0.923 183 D CB 0.267 41.055 40.800 -0.020 0.000 0.886 183 D HN 0.293 nan 8.370 nan 0.000 0.532 184 E N 0.005 120.056 120.200 -0.249 0.000 2.222 184 E HA 0.271 4.621 4.350 0.001 0.000 0.267 184 E C -0.250 176.025 176.600 -0.542 0.000 0.963 184 E CA -0.774 55.315 56.400 -0.518 0.000 0.837 184 E CB 1.090 30.211 29.700 -0.966 0.000 1.183 184 E HN -0.150 nan 8.360 nan 0.000 0.403 185 Q N 1.172 120.658 119.800 -0.524 0.000 2.509 185 Q HA 0.194 4.535 4.340 0.001 0.000 0.230 185 Q C -1.574 174.224 176.000 -0.336 0.000 1.089 185 Q CA -0.280 55.334 55.803 -0.317 0.000 0.901 185 Q CB 0.078 28.708 28.738 -0.180 0.000 1.208 185 Q HN 0.371 nan 8.270 nan 0.000 0.529 186 W N 3.586 124.869 121.300 -0.029 0.000 2.529 186 W HA 0.237 4.897 4.660 0.000 0.000 0.319 186 W C 0.690 177.201 176.519 -0.012 0.000 1.362 186 W CA -0.365 56.974 57.345 -0.010 0.000 1.348 186 W CB 0.493 29.970 29.460 0.030 0.000 1.403 186 W HN 0.492 nan 8.180 nan 0.000 0.519 187 T N -0.645 114.034 114.554 0.208 0.000 2.938 187 T HA 0.393 4.744 4.350 0.001 0.000 0.285 187 T C 0.775 175.564 174.700 0.147 0.000 1.028 187 T CA -1.093 61.087 62.100 0.134 0.000 1.005 187 T CB 1.836 70.750 68.868 0.076 0.000 1.157 187 T HN 0.538 nan 8.240 nan 0.000 0.550 188 K N -0.285 120.176 120.400 0.101 0.000 2.374 188 K HA 0.196 4.517 4.320 0.001 0.000 0.196 188 K C -0.302 176.345 176.600 0.079 0.000 1.023 188 K CA -0.113 56.226 56.287 0.088 0.000 1.103 188 K CB 0.007 32.539 32.500 0.054 0.000 0.848 188 K HN 0.714 nan 8.250 nan 0.000 0.528 189 D N 0.712 121.162 120.400 0.083 0.000 3.093 189 D HA -0.005 4.636 4.640 0.001 0.000 0.200 189 D C 0.516 176.877 176.300 0.101 0.000 1.344 189 D CA 0.096 54.141 54.000 0.076 0.000 1.133 189 D CB -0.142 40.689 40.800 0.052 0.000 1.188 189 D HN -0.034 nan 8.370 nan 0.000 0.583 190 T N -3.517 111.089 114.554 0.087 0.000 3.288 190 T HA 0.217 4.568 4.350 0.001 0.000 0.293 190 T C 0.806 175.553 174.700 0.079 0.000 1.008 190 T CA 0.251 62.415 62.100 0.107 0.000 0.929 190 T CB -0.800 68.131 68.868 0.105 0.000 1.152 190 T HN 0.432 nan 8.240 nan 0.000 0.517 191 T N -1.760 112.827 114.554 0.055 0.000 3.169 191 T HA 0.572 4.922 4.350 0.001 0.000 0.250 191 T C 1.143 175.852 174.700 0.014 0.000 1.111 191 T CA 0.363 62.483 62.100 0.032 0.000 1.010 191 T CB 0.191 69.073 68.868 0.022 0.000 0.984 191 T HN 0.642 nan 8.240 nan 0.000 0.537 192 G N 0.547 109.358 108.800 0.017 0.000 2.929 192 G HA2 0.422 4.383 3.960 0.001 0.000 0.123 192 G HA3 0.422 4.383 3.960 0.001 0.000 0.123 192 G C -1.224 173.648 174.900 -0.046 0.000 1.212 192 G CA -0.544 44.530 45.100 -0.042 0.000 1.238 192 G HN 0.161 nan 8.290 nan 0.000 0.617 193 T N 1.856 116.293 114.554 -0.195 0.000 2.727 193 T HA 0.390 4.741 4.350 0.001 0.000 0.298 193 T C 0.095 174.816 174.700 0.036 0.000 0.942 193 T CA -0.143 61.782 62.100 -0.292 0.000 0.997 193 T CB 0.598 68.963 68.868 -0.837 0.000 0.917 193 T HN 0.456 nan 8.240 nan 0.000 0.487 194 N N 2.623 121.429 118.700 0.176 0.000 2.447 194 N HA 0.039 4.780 4.740 0.001 0.000 0.263 194 N C 1.051 176.769 175.510 0.346 0.000 1.226 194 N CA -0.323 52.880 53.050 0.256 0.000 0.906 194 N CB 0.489 39.127 38.487 0.252 0.000 1.060 194 N HN 0.402 nan 8.380 nan 0.000 0.468 195 L N 5.575 127.005 121.223 0.345 0.000 2.056 195 L HA 0.043 4.383 4.340 0.001 0.000 0.207 195 L C 1.540 178.457 176.870 0.078 0.000 1.078 195 L CA 1.585 56.544 54.840 0.199 0.000 0.749 195 L CB -1.033 41.069 42.059 0.073 0.000 0.901 195 L HN 0.738 nan 8.230 nan 0.000 0.433 196 F N -0.117 119.833 119.950 0.001 0.000 2.010 196 F HA -0.266 4.262 4.527 0.001 0.000 0.296 196 F C 2.284 178.056 175.800 -0.047 0.000 1.146 196 F CA 2.133 60.103 58.000 -0.051 0.000 1.181 196 F CB -1.029 37.928 39.000 -0.072 0.000 0.965 196 F HN 0.131 nan 8.300 nan 0.000 0.480 197 L N 0.514 121.474 121.223 -0.439 0.000 2.034 197 L HA -0.237 4.104 4.340 0.001 0.000 0.217 197 L C 2.215 178.962 176.870 -0.204 0.000 1.077 197 L CA 2.088 56.627 54.840 -0.502 0.000 0.769 197 L CB -1.050 40.941 42.059 -0.113 0.000 0.890 197 L HN 0.175 nan 8.230 nan 0.000 0.435 198 V N -0.538 119.391 119.914 0.024 0.000 2.667 198 V HA -0.164 3.957 4.120 0.001 0.000 0.252 198 V C 2.627 178.824 176.094 0.171 0.000 1.065 198 V CA 1.269 63.653 62.300 0.139 0.000 1.083 198 V CB -1.017 30.985 31.823 0.297 0.000 0.692 198 V HN 0.612 nan 8.190 nan 0.000 0.468 199 A N 0.233 123.082 122.820 0.048 0.000 1.872 199 A HA -0.003 4.318 4.320 0.001 0.000 0.214 199 A C 2.468 180.087 177.584 0.059 0.000 1.187 199 A CA 1.672 53.759 52.037 0.083 0.000 0.614 199 A CB -0.781 18.156 19.000 -0.105 0.000 0.826 199 A HN 0.515 nan 8.150 nan 0.000 0.442 200 A N -0.469 122.279 122.820 -0.120 0.000 1.892 200 A HA -0.289 4.031 4.320 0.001 0.000 0.218 200 A C 2.037 179.810 177.584 0.315 0.000 1.188 200 A CA 2.356 54.397 52.037 0.006 0.000 0.631 200 A CB -1.061 17.718 19.000 -0.368 0.000 0.822 200 A HN 0.850 nan 8.150 nan 0.000 0.447 201 H N -0.737 118.395 119.070 0.103 0.000 2.357 201 H HA -0.072 4.485 4.556 0.001 0.000 0.301 201 H C 1.927 177.242 175.328 -0.022 0.000 1.082 201 H CA 1.634 57.741 56.048 0.097 0.000 1.342 201 H CB 0.077 29.879 29.762 0.068 0.000 1.389 201 H HN 0.397 nan 8.280 nan 0.000 0.511 202 E N 0.462 120.795 120.200 0.221 0.000 2.150 202 E HA -0.111 4.239 4.350 0.001 0.000 0.193 202 E C 2.390 179.041 176.600 0.084 0.000 0.985 202 E CA 0.818 57.321 56.400 0.172 0.000 0.814 202 E CB -0.008 29.759 29.700 0.112 0.000 0.752 202 E HN 0.640 nan 8.360 nan 0.000 0.466 203 I N 0.642 121.259 120.570 0.077 0.000 2.546 203 I HA -0.107 4.064 4.170 0.001 0.000 0.255 203 I C 2.295 178.303 176.117 -0.182 0.000 1.163 203 I CA 0.801 62.106 61.300 0.007 0.000 1.457 203 I CB -0.287 37.724 38.000 0.018 0.000 1.092 203 I HN 0.086 nan 8.210 nan 0.000 0.434 204 G N -0.016 108.587 108.800 -0.329 0.000 2.450 204 G HA2 -0.251 3.709 3.960 0.001 0.000 0.220 204 G HA3 -0.251 3.709 3.960 0.001 0.000 0.220 204 G C 1.478 176.183 174.900 -0.325 0.000 1.130 204 G CA 0.652 45.319 45.100 -0.722 0.000 0.760 204 G HN 0.338 nan 8.290 nan 0.000 0.557 205 H N 0.964 119.967 119.070 -0.111 0.000 2.299 205 H HA 0.019 4.575 4.556 0.001 0.000 0.302 205 H C 3.032 178.435 175.328 0.125 0.000 1.078 205 H CA 1.361 57.447 56.048 0.064 0.000 1.323 205 H CB -0.556 29.236 29.762 0.051 0.000 1.381 205 H HN 0.270 nan 8.280 nan 0.000 0.498 206 S N 0.644 116.480 115.700 0.226 0.000 2.402 206 S HA -0.100 4.370 4.470 0.001 0.000 0.233 206 S C 2.328 177.178 174.600 0.417 0.000 1.030 206 S CA 0.814 59.181 58.200 0.278 0.000 1.003 206 S CB -0.215 63.131 63.200 0.244 0.000 0.813 206 S HN 0.286 nan 8.310 nan 0.000 0.477 207 L N -0.284 121.094 121.223 0.259 0.000 2.341 207 L HA 0.191 4.531 4.340 0.001 0.000 0.214 207 L C 1.777 178.837 176.870 0.316 0.000 1.115 207 L CA 0.735 55.776 54.840 0.335 0.000 0.820 207 L CB -0.286 41.781 42.059 0.013 0.000 0.944 207 L HN 0.548 nan 8.230 nan 0.000 0.452 208 G N -0.136 108.803 108.800 0.232 0.000 2.200 208 G HA2 -0.123 3.837 3.960 0.001 0.000 0.145 208 G HA3 -0.123 3.837 3.960 0.001 0.000 0.145 208 G C -0.120 174.929 174.900 0.247 0.000 1.021 208 G CA -0.686 44.595 45.100 0.301 0.000 0.720 208 G HN 0.069 nan 8.290 nan 0.000 0.494 209 L N 1.043 122.307 121.223 0.069 0.000 2.295 209 L HA 0.744 5.084 4.340 0.001 0.000 0.285 209 L C 0.544 177.280 176.870 -0.224 0.000 1.035 209 L CA -1.101 53.669 54.840 -0.117 0.000 0.806 209 L CB 1.163 43.105 42.059 -0.195 0.000 1.214 209 L HN 0.113 nan 8.230 nan 0.000 0.426 210 F N 1.850 121.426 119.950 -0.624 0.000 2.355 210 F HA 0.379 4.906 4.527 -0.000 0.000 0.340 210 F C 0.570 176.164 175.800 -0.343 0.000 1.067 210 F CA -0.765 56.786 58.000 -0.748 0.000 1.116 210 F CB 0.558 38.958 39.000 -1.000 0.000 1.582 210 F HN 0.352 nan 8.300 nan 0.000 0.512 211 H N 0.133 118.420 119.070 -1.304 0.000 2.732 211 H HA 0.303 4.859 4.556 0.000 0.000 0.351 211 H C -0.246 174.884 175.328 -0.331 0.000 1.090 211 H CA 0.074 55.678 56.048 -0.739 0.000 1.431 211 H CB 0.786 30.021 29.762 -0.878 0.000 1.447 211 H HN 0.416 nan 8.280 nan 0.000 0.582 212 S N 1.577 117.299 115.700 0.036 0.000 2.578 212 S HA 0.438 4.908 4.470 0.001 0.000 0.283 212 S C 1.058 175.775 174.600 0.196 0.000 1.195 212 S CA -0.293 57.984 58.200 0.128 0.000 1.050 212 S CB 1.138 64.466 63.200 0.213 0.000 1.012 212 S HN 0.762 nan 8.310 nan 0.000 0.511 213 A N 3.686 126.613 122.820 0.178 0.000 2.072 213 A HA 0.158 4.478 4.320 0.001 0.000 0.216 213 A C 1.114 178.879 177.584 0.301 0.000 1.156 213 A CA 0.140 52.319 52.037 0.236 0.000 0.701 213 A CB -0.548 18.523 19.000 0.118 0.000 0.816 213 A HN 0.808 nan 8.150 nan 0.000 0.458 214 N N 1.007 119.829 118.700 0.203 0.000 2.434 214 N HA -0.001 4.740 4.740 0.001 0.000 0.268 214 N C 0.736 176.196 175.510 -0.083 0.000 1.256 214 N CA 0.693 53.789 53.050 0.076 0.000 0.914 214 N CB 0.759 39.295 38.487 0.082 0.000 1.088 214 N HN 0.235 nan 8.380 nan 0.000 0.478 215 T N 2.744 117.080 114.554 -0.363 0.000 2.746 215 T HA -0.101 4.249 4.350 0.001 0.000 0.267 215 T C 0.925 175.380 174.700 -0.407 0.000 1.039 215 T CA 1.134 62.755 62.100 -0.797 0.000 1.142 215 T CB 0.072 68.627 68.868 -0.522 0.000 0.866 215 T HN 0.549 nan 8.240 nan 0.000 0.444 216 E N 1.064 121.156 120.200 -0.180 0.000 2.494 216 E HA 0.278 4.629 4.350 0.001 0.000 0.193 216 E C 0.574 177.177 176.600 0.006 0.000 1.074 216 E CA -0.134 56.219 56.400 -0.078 0.000 0.867 216 E CB -0.204 29.456 29.700 -0.067 0.000 0.924 216 E HN 0.466 nan 8.360 nan 0.000 0.502 217 A N 1.004 123.854 122.820 0.050 0.000 2.316 217 A HA 0.254 4.574 4.320 0.001 0.000 0.284 217 A C 1.025 178.752 177.584 0.240 0.000 1.115 217 A CA -0.459 51.664 52.037 0.142 0.000 0.812 217 A CB 0.574 19.684 19.000 0.183 0.000 1.064 217 A HN 0.203 nan 8.150 nan 0.000 0.489 218 L N 1.840 123.216 121.223 0.255 0.000 2.201 218 L HA -0.044 4.297 4.340 0.001 0.000 0.212 218 L C 1.603 178.722 176.870 0.414 0.000 1.105 218 L CA 1.700 56.748 54.840 0.347 0.000 0.775 218 L CB -0.247 42.021 42.059 0.349 0.000 0.913 218 L HN 0.662 nan 8.230 nan 0.000 0.440 219 M N -1.267 118.529 119.600 0.327 0.000 2.618 219 M HA 0.037 4.517 4.480 0.001 0.000 0.240 219 M C 0.040 176.541 176.300 0.335 0.000 1.123 219 M CA -0.086 55.348 55.300 0.224 0.000 1.060 219 M CB -1.241 31.403 32.600 0.073 0.000 1.535 219 M HN 0.157 nan 8.290 nan 0.000 0.507 220 Y N 2.502 122.928 120.300 0.210 0.000 2.480 220 Y HA 0.088 4.638 4.550 0.000 0.000 0.338 220 Y C -1.456 174.501 175.900 0.095 0.000 1.220 220 Y CA -1.429 56.739 58.100 0.113 0.000 1.430 220 Y CB 0.500 39.010 38.460 0.082 0.000 1.311 220 Y HN 0.015 nan 8.280 nan 0.000 0.575 221 P HA -0.087 nan 4.420 nan 0.000 0.274 221 P C -0.471 176.690 177.300 -0.232 0.000 1.370 221 P CA 0.374 63.178 63.100 -0.494 0.000 0.760 221 P CB -0.415 30.868 31.700 -0.694 0.000 1.308 222 L N 0.359 121.584 121.223 0.003 0.000 2.737 222 L HA 0.010 4.350 4.340 0.001 0.000 0.288 222 L C -0.544 176.228 176.870 -0.164 0.000 1.185 222 L CA 0.133 55.044 54.840 0.118 0.000 1.127 222 L CB -1.533 40.732 42.059 0.342 0.000 1.432 222 L HN 0.004 nan 8.230 nan 0.000 0.449 223 Y N 5.701 125.910 120.300 -0.152 0.000 2.369 223 Y HA 0.403 4.954 4.550 0.001 0.000 0.337 223 Y C -0.133 175.667 175.900 -0.167 0.000 0.961 223 Y CA -0.755 57.187 58.100 -0.264 0.000 1.186 223 Y CB 0.321 38.668 38.460 -0.188 0.000 1.139 223 Y HN 0.691 nan 8.280 nan 0.000 0.494 224 H N 1.315 119.725 119.070 -1.101 0.000 2.589 224 H HA 0.384 4.941 4.556 0.000 0.000 0.351 224 H C -0.328 174.682 175.328 -0.529 0.000 1.074 224 H CA -0.618 55.096 56.048 -0.557 0.000 1.203 224 H CB 1.785 31.387 29.762 -0.266 0.000 1.558 224 H HN 0.507 nan 8.280 nan 0.000 0.522 225 S N 3.273 118.972 115.700 -0.000 0.000 2.660 225 S HA 0.120 4.591 4.470 0.001 0.000 0.227 225 S C 0.792 175.441 174.600 0.082 0.000 0.948 225 S CA -0.510 57.744 58.200 0.091 0.000 0.948 225 S CB -0.153 63.115 63.200 0.114 0.000 0.779 225 S HN 0.673 nan 8.310 nan 0.000 0.487 226 L N 2.053 123.300 121.223 0.041 0.000 2.808 226 L HA 0.227 4.568 4.340 0.001 0.000 0.246 226 L C 0.679 177.497 176.870 -0.086 0.000 1.153 226 L CA 0.017 54.837 54.840 -0.034 0.000 0.956 226 L CB 0.221 42.243 42.059 -0.061 0.000 1.270 226 L HN 0.453 nan 8.230 nan 0.000 0.528 227 T N -2.272 112.230 114.554 -0.087 0.000 2.727 227 T HA 0.263 4.613 4.350 0.001 0.000 0.298 227 T C 0.042 174.770 174.700 0.047 0.000 0.942 227 T CA -0.976 61.080 62.100 -0.073 0.000 0.997 227 T CB 0.588 69.420 68.868 -0.059 0.000 0.917 227 T HN 0.140 nan 8.240 nan 0.000 0.487 228 D N 3.203 123.624 120.400 0.035 0.000 2.406 228 D HA -0.028 4.613 4.640 0.001 0.000 0.234 228 D C 1.084 177.446 176.300 0.103 0.000 1.196 228 D CA -0.482 53.552 54.000 0.056 0.000 0.881 228 D CB 0.654 41.477 40.800 0.039 0.000 1.205 228 D HN 0.476 nan 8.370 nan 0.000 0.453 229 L N -0.334 120.947 121.223 0.097 0.000 2.416 229 L HA -0.041 4.299 4.340 0.001 0.000 0.216 229 L C 2.420 179.367 176.870 0.128 0.000 1.098 229 L CA 0.506 55.420 54.840 0.123 0.000 0.840 229 L CB -0.356 41.743 42.059 0.066 0.000 0.981 229 L HN 0.602 nan 8.230 nan 0.000 0.462 230 T N -0.212 114.392 114.554 0.082 0.000 2.720 230 T HA -0.154 4.196 4.350 0.001 0.000 0.268 230 T C 1.831 176.573 174.700 0.071 0.000 1.037 230 T CA 1.349 63.483 62.100 0.057 0.000 1.144 230 T CB 0.060 68.948 68.868 0.033 0.000 0.864 230 T HN 0.097 nan 8.240 nan 0.000 0.444 231 R N 0.074 120.625 120.500 0.085 0.000 2.359 231 R HA 0.259 4.600 4.340 0.001 0.000 0.231 231 R C 0.159 176.513 176.300 0.090 0.000 0.913 231 R CA -0.397 55.741 56.100 0.063 0.000 1.075 231 R CB -0.881 29.437 30.300 0.029 0.000 1.087 231 R HN 0.435 nan 8.270 nan 0.000 0.515 232 F N 1.593 121.564 119.950 0.036 0.000 2.496 232 F HA 0.166 4.694 4.527 0.002 0.000 0.344 232 F C 0.410 176.234 175.800 0.040 0.000 1.155 232 F CA 0.302 58.340 58.000 0.063 0.000 1.302 232 F CB 0.494 39.585 39.000 0.151 0.000 1.159 232 F HN -0.131 nan 8.300 nan 0.000 0.595 233 R N 5.581 125.419 120.500 -1.104 0.000 2.633 233 R HA 0.299 4.639 4.340 0.001 0.000 0.255 233 R C -1.847 173.880 176.300 -0.955 0.000 1.106 233 R CA -0.849 54.820 56.100 -0.719 0.000 0.959 233 R CB 0.898 30.995 30.300 -0.338 0.000 1.259 233 R HN 0.815 nan 8.270 nan 0.000 0.453 234 L N 3.256 124.102 121.223 -0.628 0.000 2.485 234 L HA 0.108 4.448 4.340 0.001 0.000 0.275 234 L C 0.644 177.338 176.870 -0.293 0.000 1.207 234 L CA 0.435 55.005 54.840 -0.451 0.000 0.855 234 L CB 1.023 42.874 42.059 -0.346 0.000 1.114 234 L HN 0.800 nan 8.230 nan 0.000 0.485 235 S N 2.370 117.959 115.700 -0.185 0.000 2.617 235 S HA 0.139 4.609 4.470 0.001 0.000 0.269 235 S C 0.671 175.243 174.600 -0.046 0.000 1.292 235 S CA -0.701 57.438 58.200 -0.100 0.000 1.010 235 S CB 1.460 64.634 63.200 -0.043 0.000 0.944 235 S HN 0.685 nan 8.310 nan 0.000 0.536 236 Q N 0.445 120.230 119.800 -0.026 0.000 2.197 236 Q HA -0.217 4.124 4.340 0.001 0.000 0.207 236 Q C 1.332 177.358 176.000 0.043 0.000 0.984 236 Q CA 1.996 57.800 55.803 0.002 0.000 0.869 236 Q CB -0.398 28.345 28.738 0.008 0.000 0.906 236 Q HN 0.924 nan 8.270 nan 0.000 0.426 237 D N 0.840 121.284 120.400 0.073 0.000 2.117 237 D HA -0.166 4.475 4.640 0.001 0.000 0.197 237 D C 1.415 177.802 176.300 0.145 0.000 0.987 237 D CA 1.229 55.322 54.000 0.156 0.000 0.829 237 D CB 0.066 40.965 40.800 0.166 0.000 0.961 237 D HN 0.150 nan 8.370 nan 0.000 0.460 238 D N -0.178 120.292 120.400 0.116 0.000 2.117 238 D HA -0.100 4.540 4.640 0.001 0.000 0.198 238 D C 2.335 178.719 176.300 0.140 0.000 0.982 238 D CA 0.693 54.799 54.000 0.177 0.000 0.828 238 D CB -0.042 40.845 40.800 0.146 0.000 0.967 238 D HN 0.380 nan 8.370 nan 0.000 0.464 239 I N 1.544 122.143 120.570 0.049 0.000 2.226 239 I HA -0.252 3.918 4.170 0.001 0.000 0.245 239 I C 2.095 178.192 176.117 -0.034 0.000 1.100 239 I CA 0.736 62.056 61.300 0.034 0.000 1.374 239 I CB -0.363 37.637 38.000 0.000 0.000 1.057 239 I HN -0.069 nan 8.210 nan 0.000 0.413 240 N N 1.432 120.080 118.700 -0.086 0.000 2.043 240 N HA -0.134 4.606 4.740 0.001 0.000 0.193 240 N C 1.945 177.060 175.510 -0.657 0.000 1.037 240 N CA 1.883 54.811 53.050 -0.204 0.000 0.851 240 N CB -0.820 37.663 38.487 -0.007 0.000 1.027 240 N HN 0.420 nan 8.380 nan 0.000 0.422 241 G N 0.478 108.637 108.800 -1.069 0.000 2.408 241 G HA2 -0.154 3.807 3.960 0.001 0.000 0.217 241 G HA3 -0.154 3.807 3.960 0.001 0.000 0.217 241 G C 1.572 176.096 174.900 -0.626 0.000 1.150 241 G CA 0.228 44.285 45.100 -1.740 0.000 0.776 241 G HN 0.260 nan 8.290 nan 0.000 0.542 242 I N 0.217 120.646 120.570 -0.235 0.000 2.617 242 I HA 0.040 4.211 4.170 0.001 0.000 0.256 242 I C 2.591 178.703 176.117 -0.008 0.000 1.167 242 I CA 0.891 62.169 61.300 -0.038 0.000 1.469 242 I CB -0.014 38.111 38.000 0.209 0.000 1.098 242 I HN 0.182 nan 8.210 nan 0.000 0.436 243 Q N -0.606 119.169 119.800 -0.042 0.000 2.311 243 Q HA -0.064 4.277 4.340 0.001 0.000 0.203 243 Q C 2.150 178.107 176.000 -0.072 0.000 0.954 243 Q CA 1.216 57.016 55.803 -0.005 0.000 0.885 243 Q CB 0.020 28.760 28.738 0.004 0.000 0.963 243 Q HN 0.464 nan 8.270 nan 0.000 0.471 244 S N 0.974 116.572 115.700 -0.170 0.000 2.382 244 S HA -0.101 4.369 4.470 0.001 0.000 0.228 244 S C 1.871 176.391 174.600 -0.134 0.000 1.027 244 S CA 0.930 59.058 58.200 -0.121 0.000 0.991 244 S CB -0.081 63.043 63.200 -0.126 0.000 0.823 244 S HN 0.302 nan 8.310 nan 0.000 0.469 245 L N -1.092 119.980 121.223 -0.252 0.000 2.102 245 L HA 0.071 4.411 4.340 0.001 0.000 0.202 245 L C 1.609 178.145 176.870 -0.557 0.000 1.076 245 L CA 1.151 55.698 54.840 -0.487 0.000 0.761 245 L CB -0.278 41.285 42.059 -0.827 0.000 0.921 245 L HN 0.317 nan 8.230 nan 0.000 0.444 246 Y N -0.430 119.882 120.300 0.021 0.000 2.481 246 Y HA 0.463 5.014 4.550 0.002 0.000 0.247 246 Y C 1.214 177.129 175.900 0.025 0.000 1.151 246 Y CA -0.091 58.027 58.100 0.030 0.000 1.238 246 Y CB 0.075 38.559 38.460 0.039 0.000 1.179 246 Y HN 0.163 nan 8.280 nan 0.000 0.524 247 G N 1.434 110.302 108.800 0.112 0.000 2.781 247 G HA2 -0.168 3.792 3.960 0.001 0.000 0.683 247 G HA3 -0.168 3.792 3.960 0.001 0.000 0.683 247 G C -2.878 172.076 174.900 0.090 0.000 1.390 247 G CA -0.905 44.245 45.100 0.083 0.000 0.850 247 G HN 0.020 nan 8.290 nan 0.000 0.557 248 P HA 0.425 nan 4.420 nan 0.000 0.277 248 P C -2.712 174.623 177.300 0.058 0.000 1.271 248 P CA -1.375 61.760 63.100 0.058 0.000 0.795 248 P CB 0.180 31.904 31.700 0.040 0.000 1.101 249 P HA 0.187 nan 4.420 nan 0.000 0.271 249 P C -1.780 175.540 177.300 0.034 0.000 1.220 249 P CA -0.943 62.183 63.100 0.043 0.000 0.768 249 P CB -0.858 30.866 31.700 0.040 0.000 0.848 250 P HA -0.185 nan 4.420 nan 0.000 0.218 250 P C -0.672 176.641 177.300 0.022 0.000 1.152 250 P CA 1.872 64.987 63.100 0.025 0.000 0.857 250 P CB 0.214 31.927 31.700 0.021 0.000 0.787 251 D N 0.000 120.413 120.400 0.021 0.000 6.856 251 D HA 0.000 4.641 4.640 0.001 0.000 0.175 251 D CA 0.000 54.011 54.000 0.018 0.000 0.868 251 D CB 0.000 40.809 40.800 0.015 0.000 0.688 251 D HN 0.000 nan 8.370 nan 0.000 0.683