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 1dy2_1_A DATA FIRST_RESID 83 DATA SEQUENCE RPVLHLVALN TPVAGDIRAD FQcFQQARAA GLLSTFRAFL SSHLQDLSTV DATA SEQUENCE VRKAERFGLP IVNLKGQVLF NNWDSIFSGD GGQFNTHIPI YSFDGRDVMT DATA SEQUENCE DPSWPQKVVW HGSNPHGVRL VDKYcEAWRT TDMAVTGFAS PLSTGKILDQ DATA SEQUENCE KAYScANRLI VLcIENSF 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 R HA 0.000 nan 4.340 nan 0.000 0.208 83 R C 0.000 176.282 176.300 -0.031 0.000 0.893 83 R CA 0.000 56.110 56.100 0.017 0.000 0.921 83 R CB 0.000 30.312 30.300 0.021 0.000 0.687 84 P HA 0.064 nan 4.420 nan 0.000 0.260 84 P C -1.049 176.072 177.300 -0.299 0.000 1.172 84 P CA -0.146 62.575 63.100 -0.632 0.000 0.760 84 P CB 0.618 31.799 31.700 -0.865 0.000 0.773 85 V N 0.543 120.354 119.914 -0.172 0.000 3.242 85 V HA 0.581 4.695 4.120 -0.010 0.000 0.298 85 V C -1.337 174.747 176.094 -0.018 0.000 1.352 85 V CA -1.071 61.171 62.300 -0.097 0.000 1.052 85 V CB 1.984 33.722 31.823 -0.140 0.000 1.101 85 V HN 0.232 nan 8.190 nan 0.000 0.446 86 L N 1.434 122.614 121.223 -0.070 0.000 2.365 86 L HA 0.683 5.017 4.340 -0.010 0.000 0.273 86 L C -0.972 175.844 176.870 -0.090 0.000 1.000 86 L CA -0.575 54.263 54.840 -0.004 0.000 0.819 86 L CB 2.063 44.130 42.059 0.012 0.000 1.284 86 L HN 0.805 nan 8.230 nan 0.000 0.418 87 H N 2.621 121.733 119.070 0.070 0.000 2.473 87 H HA 0.481 5.031 4.556 -0.011 0.000 0.327 87 H C -0.773 174.661 175.328 0.175 0.000 1.105 87 H CA -0.421 55.707 56.048 0.133 0.000 1.280 87 H CB 1.719 31.612 29.762 0.219 0.000 1.450 87 H HN 0.249 nan 8.280 nan 0.000 0.492 88 L N 4.441 125.787 121.223 0.205 0.000 2.298 88 L HA 0.510 4.844 4.340 -0.010 0.000 0.284 88 L C -1.343 175.522 176.870 -0.008 0.000 1.013 88 L CA -0.434 54.473 54.840 0.111 0.000 0.824 88 L CB 0.767 42.840 42.059 0.024 0.000 1.221 88 L HN 0.460 nan 8.230 nan 0.000 0.418 89 V N 4.097 123.957 119.914 -0.091 0.000 2.789 89 V HA 0.845 4.958 4.120 -0.010 0.000 0.311 89 V C 0.129 175.956 176.094 -0.446 0.000 1.073 89 V CA -0.569 61.483 62.300 -0.413 0.000 0.921 89 V CB 1.695 32.979 31.823 -0.899 0.000 1.009 89 V HN 0.904 nan 8.190 nan 0.000 0.426 90 A N 3.689 126.263 122.820 -0.410 0.000 2.302 90 A HA 0.782 5.095 4.320 -0.010 0.000 0.285 90 A C -0.250 177.285 177.584 -0.081 0.000 1.105 90 A CA -0.504 51.400 52.037 -0.223 0.000 0.816 90 A CB 0.389 19.233 19.000 -0.261 0.000 1.067 90 A HN 0.820 nan 8.150 nan 0.000 0.489 91 L N 1.303 122.610 121.223 0.140 0.000 2.467 91 L HA 0.041 4.374 4.340 -0.010 0.000 0.270 91 L C 0.944 178.033 176.870 0.365 0.000 1.205 91 L CA -0.550 54.460 54.840 0.283 0.000 0.828 91 L CB 0.266 42.471 42.059 0.243 0.000 1.101 91 L HN 0.769 nan 8.230 nan 0.000 0.479 92 N N 0.202 119.093 118.700 0.319 0.000 2.520 92 N HA -0.056 4.677 4.740 -0.010 0.000 0.185 92 N C 0.382 175.962 175.510 0.118 0.000 1.068 92 N CA 0.668 53.895 53.050 0.295 0.000 0.911 92 N CB -0.111 38.472 38.487 0.160 0.000 0.961 92 N HN 0.770 nan 8.380 nan 0.000 0.446 93 T N -2.870 111.731 114.554 0.077 0.000 2.883 93 T HA 0.535 4.879 4.350 -0.010 0.000 0.301 93 T C -3.186 171.506 174.700 -0.014 0.000 1.158 93 T CA -2.005 59.983 62.100 -0.186 0.000 1.007 93 T CB 2.699 71.490 68.868 -0.128 0.000 1.186 93 T HN -0.307 nan 8.240 nan 0.000 0.499 94 P HA 0.478 nan 4.420 nan 0.000 0.275 94 P C -0.704 176.660 177.300 0.108 0.000 1.228 94 P CA -0.548 62.603 63.100 0.084 0.000 0.786 94 P CB 0.867 32.568 31.700 0.003 0.000 0.927 95 V N -1.112 118.927 119.914 0.209 0.000 2.876 95 V HA 0.904 5.018 4.120 -0.010 0.000 0.312 95 V C -0.222 176.087 176.094 0.358 0.000 1.085 95 V CA -1.287 61.143 62.300 0.217 0.000 0.945 95 V CB 1.466 33.394 31.823 0.175 0.000 1.017 95 V HN 0.632 nan 8.190 nan 0.000 0.428 96 A N 2.539 125.524 122.820 0.275 0.000 2.250 96 A HA 0.713 5.027 4.320 -0.010 0.000 0.283 96 A C 1.601 179.303 177.584 0.196 0.000 1.206 96 A CA 0.130 52.368 52.037 0.334 0.000 0.840 96 A CB -0.136 18.996 19.000 0.220 0.000 1.220 96 A HN 2.038 nan 8.150 nan 0.000 0.505 97 G N -1.160 107.708 108.800 0.113 0.000 2.535 97 G HA2 -0.045 3.909 3.960 -0.010 0.000 0.218 97 G HA3 -0.045 3.909 3.960 -0.010 0.000 0.218 97 G C 0.236 175.175 174.900 0.065 0.000 1.122 97 G CA 1.015 46.087 45.100 -0.047 0.000 0.769 97 G HN 0.631 nan 8.290 nan 0.000 0.549 98 D N 0.824 121.261 120.400 0.062 0.000 2.479 98 D HA 0.366 5.000 4.640 -0.010 0.000 0.218 98 D C -0.144 176.191 176.300 0.059 0.000 1.131 98 D CA -0.356 53.678 54.000 0.056 0.000 0.916 98 D CB -0.075 40.748 40.800 0.039 0.000 1.022 98 D HN 0.226 nan 8.370 nan 0.000 0.515 99 I N 1.109 121.720 120.570 0.069 0.000 2.647 99 I HA 0.419 4.582 4.170 -0.010 0.000 0.295 99 I C 0.229 176.382 176.117 0.060 0.000 1.078 99 I CA -1.265 60.065 61.300 0.049 0.000 1.048 99 I CB 2.236 40.225 38.000 -0.019 0.000 1.239 99 I HN -0.129 nan 8.210 nan 0.000 0.421 100 R N 3.754 124.301 120.500 0.079 0.000 3.785 100 R HA 0.529 4.863 4.340 -0.010 0.000 0.255 100 R C 0.769 177.173 176.300 0.174 0.000 1.485 100 R CA 0.161 56.319 56.100 0.097 0.000 1.555 100 R CB 0.010 30.337 30.300 0.045 0.000 1.362 100 R HN 0.876 nan 8.270 nan 0.000 0.702 101 A N 1.495 124.373 122.820 0.097 0.000 1.859 101 A HA -0.252 4.062 4.320 -0.010 0.000 0.218 101 A C 1.473 179.147 177.584 0.149 0.000 1.209 101 A CA 2.061 54.147 52.037 0.082 0.000 0.639 101 A CB -0.468 18.513 19.000 -0.031 0.000 0.835 101 A HN 0.614 nan 8.150 nan 0.000 0.450 102 D N -1.441 119.052 120.400 0.155 0.000 2.149 102 D HA -0.139 4.494 4.640 -0.010 0.000 0.198 102 D C 1.619 178.060 176.300 0.236 0.000 0.990 102 D CA 1.462 55.567 54.000 0.175 0.000 0.839 102 D CB -0.425 40.455 40.800 0.133 0.000 0.948 102 D HN 0.544 nan 8.370 nan 0.000 0.460 103 F N 1.508 121.521 119.950 0.104 0.000 2.146 103 F HA -0.165 4.359 4.527 -0.005 0.000 0.298 103 F C 2.245 178.127 175.800 0.137 0.000 1.096 103 F CA 1.152 59.237 58.000 0.143 0.000 1.275 103 F CB 0.002 39.059 39.000 0.094 0.000 1.008 103 F HN -0.205 nan 8.300 nan 0.000 0.480 104 Q N 0.110 119.991 119.800 0.135 0.000 2.084 104 Q HA -0.196 4.138 4.340 -0.010 0.000 0.202 104 Q C 2.587 178.533 176.000 -0.090 0.000 0.978 104 Q CA 1.826 57.613 55.803 -0.026 0.000 0.844 104 Q CB -1.230 27.579 28.738 0.118 0.000 0.898 104 Q HN 0.524 nan 8.270 nan 0.000 0.426 105 c N 0.310 118.938 118.600 0.047 0.000 2.432 105 c HA -0.152 4.412 4.570 -0.010 0.000 0.277 105 c C 2.536 176.562 174.090 -0.108 0.000 1.249 105 c CA 0.548 56.919 56.329 0.070 0.000 1.725 105 c CB -1.368 41.298 42.510 0.259 0.000 2.028 105 c HN 0.490 nan 8.230 nan 0.000 0.477 106 F N 1.793 121.646 119.950 -0.162 0.000 2.102 106 F HA -0.160 4.360 4.527 -0.011 0.000 0.298 106 F C 2.509 178.103 175.800 -0.343 0.000 1.105 106 F CA 1.764 59.651 58.000 -0.188 0.000 1.239 106 F CB -0.712 38.218 39.000 -0.116 0.000 0.991 106 F HN 0.206 nan 8.300 nan 0.000 0.474 107 Q N 0.448 119.849 119.800 -0.665 0.000 2.046 107 Q HA -0.206 4.128 4.340 -0.010 0.000 0.200 107 Q C 2.249 177.861 176.000 -0.646 0.000 0.975 107 Q CA 1.941 57.278 55.803 -0.777 0.000 0.836 107 Q CB -0.792 27.482 28.738 -0.773 0.000 0.896 107 Q HN 0.616 nan 8.270 nan 0.000 0.428 108 Q N -0.005 119.420 119.800 -0.625 0.000 2.167 108 Q HA -0.026 4.307 4.340 -0.010 0.000 0.202 108 Q C 2.032 177.356 176.000 -1.127 0.000 0.970 108 Q CA 1.074 56.461 55.803 -0.692 0.000 0.855 108 Q CB -0.122 28.310 28.738 -0.509 0.000 0.911 108 Q HN 0.344 nan 8.270 nan 0.000 0.438 109 A N 1.372 123.337 122.820 -1.426 0.000 1.877 109 A HA -0.171 4.143 4.320 -0.010 0.000 0.216 109 A C 2.050 179.276 177.584 -0.597 0.000 1.186 109 A CA 1.065 52.339 52.037 -1.272 0.000 0.620 109 A CB -0.244 18.259 19.000 -0.828 0.000 0.822 109 A HN 0.116 nan 8.150 nan 0.000 0.443 110 R N -0.328 119.840 120.500 -0.553 0.000 2.092 110 R HA -0.014 4.320 4.340 -0.010 0.000 0.231 110 R C 2.321 178.427 176.300 -0.323 0.000 1.119 110 R CA 1.297 57.152 56.100 -0.408 0.000 0.970 110 R CB -1.181 28.787 30.300 -0.552 0.000 0.864 110 R HN 0.526 nan 8.270 nan 0.000 0.440 111 A N 0.964 123.566 122.820 -0.363 0.000 2.019 111 A HA -0.005 4.309 4.320 -0.010 0.000 0.219 111 A C 2.035 179.510 177.584 -0.182 0.000 1.164 111 A CA 1.587 53.474 52.037 -0.250 0.000 0.644 111 A CB -0.243 18.610 19.000 -0.246 0.000 0.805 111 A HN 0.308 nan 8.150 nan 0.000 0.449 112 A N -1.973 120.725 122.820 -0.205 0.000 2.275 112 A HA 0.441 4.755 4.320 -0.010 0.000 0.212 112 A C 1.670 179.208 177.584 -0.076 0.000 1.201 112 A CA 1.054 53.031 52.037 -0.099 0.000 0.843 112 A CB -0.784 18.200 19.000 -0.026 0.000 0.873 112 A HN 1.805 nan 8.150 nan 0.000 0.492 113 G N -0.993 107.744 108.800 -0.106 0.000 2.143 113 G HA2 -0.205 3.749 3.960 -0.010 0.000 0.249 113 G HA3 -0.205 3.749 3.960 -0.010 0.000 0.249 113 G C 0.016 174.890 174.900 -0.044 0.000 0.981 113 G CA 0.260 45.318 45.100 -0.070 0.000 0.665 113 G HN 0.457 nan 8.290 nan 0.000 0.528 114 L N 0.551 121.746 121.223 -0.047 0.000 2.276 114 L HA 0.483 4.817 4.340 -0.010 0.000 0.286 114 L C 1.611 178.515 176.870 0.056 0.000 1.061 114 L CA -0.693 54.171 54.840 0.040 0.000 0.807 114 L CB 1.151 43.284 42.059 0.124 0.000 1.177 114 L HN 0.037 nan 8.230 nan 0.000 0.429 115 L N 1.673 122.939 121.223 0.071 0.000 2.607 115 L HA 0.106 4.440 4.340 -0.010 0.000 0.228 115 L C 1.059 177.992 176.870 0.104 0.000 1.123 115 L CA -0.050 54.833 54.840 0.071 0.000 0.890 115 L CB 0.007 42.084 42.059 0.030 0.000 1.103 115 L HN 0.679 nan 8.230 nan 0.000 0.468 116 S N -1.090 114.694 115.700 0.140 0.000 2.614 116 S HA 0.232 4.695 4.470 -0.010 0.000 0.265 116 S C 0.346 175.012 174.600 0.110 0.000 1.303 116 S CA -0.591 57.641 58.200 0.054 0.000 1.000 116 S CB 0.887 64.052 63.200 -0.059 0.000 0.935 116 S HN 0.048 nan 8.310 nan 0.000 0.551 117 T N 2.539 117.077 114.554 -0.028 0.000 2.727 117 T HA 0.353 4.696 4.350 -0.010 0.000 0.295 117 T C -0.794 173.858 174.700 -0.081 0.000 0.915 117 T CA 0.127 62.236 62.100 0.015 0.000 1.066 117 T CB -0.837 68.012 68.868 -0.031 0.000 0.891 117 T HN 0.416 nan 8.240 nan 0.000 0.516 118 F N 3.248 123.273 119.950 0.124 0.000 2.443 118 F HA 0.571 5.091 4.527 -0.012 0.000 0.335 118 F C 0.941 176.821 175.800 0.133 0.000 1.104 118 F CA -0.958 57.136 58.000 0.157 0.000 1.013 118 F CB 1.203 40.351 39.000 0.246 0.000 1.136 118 F HN 0.160 nan 8.300 nan 0.000 0.470 119 R N 1.447 122.110 120.500 0.272 0.000 2.854 119 R HA 0.716 5.049 4.340 -0.010 0.000 0.271 119 R C -0.816 175.633 176.300 0.248 0.000 0.994 119 R CA -1.319 54.899 56.100 0.197 0.000 0.945 119 R CB 1.820 32.177 30.300 0.094 0.000 1.194 119 R HN 0.691 nan 8.270 nan 0.000 0.476 120 A N 1.607 124.551 122.820 0.207 0.000 2.440 120 A HA 0.182 4.495 4.320 -0.010 0.000 0.251 120 A C -0.281 177.464 177.584 0.269 0.000 1.089 120 A CA -0.126 52.042 52.037 0.218 0.000 0.779 120 A CB -0.157 18.914 19.000 0.119 0.000 1.022 120 A HN 0.622 nan 8.150 nan 0.000 0.492 121 F N 3.694 123.746 119.950 0.170 0.000 2.661 121 F HA 0.530 5.050 4.527 -0.011 0.000 0.356 121 F C -0.525 175.402 175.800 0.212 0.000 1.244 121 F CA -0.032 58.109 58.000 0.234 0.000 1.290 121 F CB -0.646 38.489 39.000 0.226 0.000 1.677 121 F HN 0.371 nan 8.300 nan 0.000 0.649 122 L N 1.162 122.439 121.223 0.089 0.000 2.540 122 L HA 0.392 4.726 4.340 -0.010 0.000 0.256 122 L C -0.330 176.662 176.870 0.203 0.000 1.001 122 L CA -0.919 54.002 54.840 0.134 0.000 0.843 122 L CB 2.263 44.319 42.059 -0.006 0.000 1.436 122 L HN -0.069 nan 8.230 nan 0.000 0.410 123 S N 0.037 115.956 115.700 0.366 0.000 2.578 123 S HA 0.836 5.299 4.470 -0.010 0.000 0.283 123 S C -0.426 174.488 174.600 0.523 0.000 1.195 123 S CA -0.457 57.956 58.200 0.354 0.000 1.050 123 S CB 1.620 65.019 63.200 0.332 0.000 1.012 123 S HN 0.727 nan 8.310 nan 0.000 0.511 124 S N 1.180 117.097 115.700 0.361 0.000 2.929 124 S HA 0.411 4.874 4.470 -0.010 0.000 0.311 124 S C -0.744 173.967 174.600 0.184 0.000 1.213 124 S CA -0.902 57.393 58.200 0.159 0.000 0.908 124 S CB 0.095 63.415 63.200 0.201 0.000 1.287 124 S HN 0.761 nan 8.310 nan 0.000 0.594 125 H N 1.549 120.575 119.070 -0.073 0.000 3.187 125 H HA 0.231 4.782 4.556 -0.008 0.000 0.286 125 H C 0.568 175.942 175.328 0.078 0.000 0.944 125 H CA 1.082 57.151 56.048 0.035 0.000 1.429 125 H CB -0.858 28.883 29.762 -0.036 0.000 1.483 125 H HN 0.596 nan 8.280 nan 0.000 0.555 126 L N 3.124 124.213 121.223 -0.223 0.000 3.678 126 L HA -0.310 4.024 4.340 -0.010 0.000 0.425 126 L C -0.287 176.580 176.870 -0.005 0.000 1.240 126 L CA 0.714 55.469 54.840 -0.143 0.000 0.876 126 L CB -1.241 40.706 42.059 -0.188 0.000 1.766 126 L HN 0.694 nan 8.230 nan 0.000 0.917 127 Q N 0.455 120.286 119.800 0.052 0.000 2.309 127 Q HA 0.388 4.722 4.340 -0.010 0.000 0.254 127 Q C -0.977 175.072 176.000 0.081 0.000 0.938 127 Q CA -0.452 55.391 55.803 0.067 0.000 0.789 127 Q CB 1.427 30.221 28.738 0.093 0.000 1.313 127 Q HN 0.119 nan 8.270 nan 0.000 0.438 128 D N 3.096 123.516 120.400 0.033 0.000 2.302 128 D HA 0.057 4.690 4.640 -0.010 0.000 0.248 128 D C 0.970 177.264 176.300 -0.010 0.000 1.094 128 D CA -0.287 53.716 54.000 0.005 0.000 0.897 128 D CB 1.566 42.337 40.800 -0.048 0.000 1.200 128 D HN 0.596 nan 8.370 nan 0.000 0.429 129 L N 3.028 124.230 121.223 -0.035 0.000 2.046 129 L HA -0.209 4.125 4.340 -0.010 0.000 0.208 129 L C 2.041 178.855 176.870 -0.093 0.000 1.077 129 L CA 1.965 56.770 54.840 -0.058 0.000 0.747 129 L CB -0.969 41.010 42.059 -0.133 0.000 0.896 129 L HN 0.464 nan 8.230 nan 0.000 0.432 130 S N -2.041 113.377 115.700 -0.471 0.000 2.442 130 S HA -0.165 4.299 4.470 -0.010 0.000 0.236 130 S C 1.720 176.324 174.600 0.008 0.000 1.007 130 S CA 1.232 58.976 58.200 -0.759 0.000 0.965 130 S CB -1.435 61.101 63.200 -1.107 0.000 0.773 130 S HN 0.705 nan 8.310 nan 0.000 0.504 131 T N -1.421 113.136 114.554 0.006 0.000 3.107 131 T HA 0.287 4.631 4.350 -0.010 0.000 0.249 131 T C 1.522 176.236 174.700 0.022 0.000 1.096 131 T CA 0.284 62.407 62.100 0.037 0.000 1.012 131 T CB -0.305 68.563 68.868 -0.000 0.000 0.977 131 T HN 0.194 nan 8.240 nan 0.000 0.527 132 V N 1.500 121.444 119.914 0.050 0.000 2.287 132 V HA -0.049 4.065 4.120 -0.010 0.000 0.248 132 V C 1.674 177.634 176.094 -0.223 0.000 1.053 132 V CA 0.956 63.229 62.300 -0.045 0.000 1.027 132 V CB -0.527 31.310 31.823 0.022 0.000 0.646 132 V HN 0.438 nan 8.190 nan 0.000 0.447 133 V N 1.014 120.614 119.914 -0.523 0.000 2.686 133 V HA 0.160 4.273 4.120 -0.010 0.000 0.295 133 V C 0.816 176.720 176.094 -0.316 0.000 1.055 133 V CA -0.456 61.460 62.300 -0.640 0.000 1.050 133 V CB 0.892 31.913 31.823 -1.337 0.000 0.984 133 V HN 0.403 nan 8.190 nan 0.000 0.482 134 R N 2.871 123.251 120.500 -0.200 0.000 2.679 134 R HA 0.069 4.402 4.340 -0.010 0.000 0.268 134 R C 1.305 177.581 176.300 -0.039 0.000 1.044 134 R CA -0.235 55.815 56.100 -0.085 0.000 1.105 134 R CB 0.534 30.805 30.300 -0.048 0.000 0.989 134 R HN 0.607 nan 8.270 nan 0.000 0.447 135 K N 1.758 122.172 120.400 0.022 0.000 2.103 135 K HA -0.212 4.102 4.320 -0.010 0.000 0.207 135 K C 1.899 178.582 176.600 0.138 0.000 1.048 135 K CA 1.875 58.220 56.287 0.096 0.000 0.930 135 K CB -0.091 32.471 32.500 0.103 0.000 0.716 135 K HN 0.701 nan 8.250 nan 0.000 0.444 136 A N 0.654 123.529 122.820 0.090 0.000 2.070 136 A HA -0.143 4.171 4.320 -0.010 0.000 0.220 136 A C 1.227 178.872 177.584 0.101 0.000 1.159 136 A CA 1.506 53.602 52.037 0.099 0.000 0.656 136 A CB -0.125 18.915 19.000 0.066 0.000 0.800 136 A HN 0.289 nan 8.150 nan 0.000 0.453 137 E N -1.093 119.143 120.200 0.060 0.000 2.501 137 E HA 0.164 4.508 4.350 -0.010 0.000 0.200 137 E C 1.432 178.047 176.600 0.025 0.000 1.016 137 E CA -0.122 56.297 56.400 0.031 0.000 0.921 137 E CB 0.343 30.037 29.700 -0.009 0.000 1.034 137 E HN 0.520 nan 8.360 nan 0.000 0.468 138 R N -0.651 119.880 120.500 0.051 0.000 2.275 138 R HA 0.121 4.454 4.340 -0.010 0.000 0.199 138 R C 0.573 176.698 176.300 -0.291 0.000 0.989 138 R CA 0.742 56.806 56.100 -0.059 0.000 1.016 138 R CB 0.185 30.407 30.300 -0.129 0.000 0.918 138 R HN 0.181 nan 8.270 nan 0.000 0.473 139 F N -2.149 117.871 119.950 0.117 0.000 2.711 139 F HA 0.291 4.811 4.527 -0.011 0.000 0.296 139 F C 1.984 177.818 175.800 0.057 0.000 1.096 139 F CA 0.044 58.098 58.000 0.091 0.000 1.280 139 F CB 0.469 39.510 39.000 0.067 0.000 1.060 139 F HN -0.054 nan 8.300 nan 0.000 0.608 140 G N 0.404 109.319 108.800 0.192 0.000 3.324 140 G HA2 0.321 4.275 3.960 -0.010 0.000 0.251 140 G HA3 0.321 4.275 3.960 -0.010 0.000 0.251 140 G C 0.112 175.025 174.900 0.020 0.000 1.072 140 G CA -0.002 45.154 45.100 0.094 0.000 0.787 140 G HN 0.008 nan 8.290 nan 0.000 0.537 141 L N 2.580 123.814 121.223 0.017 0.000 2.298 141 L HA 0.372 4.706 4.340 -0.010 0.000 0.284 141 L C -2.314 174.566 176.870 0.016 0.000 1.013 141 L CA -2.039 52.781 54.840 -0.033 0.000 0.824 141 L CB 1.970 43.984 42.059 -0.075 0.000 1.221 141 L HN -0.092 nan 8.230 nan 0.000 0.418 142 P HA 0.105 nan 4.420 nan 0.000 0.271 142 P C -0.658 176.665 177.300 0.039 0.000 1.216 142 P CA -0.289 62.832 63.100 0.036 0.000 0.776 142 P CB 1.161 32.866 31.700 0.007 0.000 0.881 143 I N 3.826 124.470 120.570 0.123 0.000 2.312 143 I HA 0.142 4.305 4.170 -0.010 0.000 0.291 143 I C 0.890 177.042 176.117 0.059 0.000 1.031 143 I CA -0.602 60.792 61.300 0.157 0.000 1.293 143 I CB 0.455 38.699 38.000 0.407 0.000 1.403 143 I HN 0.153 nan 8.210 nan 0.000 0.484 144 V N 4.494 124.376 119.914 -0.053 0.000 2.994 144 V HA 0.691 4.805 4.120 -0.010 0.000 0.318 144 V C 0.033 176.098 176.094 -0.048 0.000 1.085 144 V CA -0.976 61.269 62.300 -0.092 0.000 0.998 144 V CB 1.853 33.576 31.823 -0.166 0.000 1.063 144 V HN 0.775 nan 8.190 nan 0.000 0.447 145 N N 1.396 120.080 118.700 -0.026 0.000 2.366 145 N HA 0.167 4.901 4.740 -0.010 0.000 0.277 145 N C 0.718 176.303 175.510 0.124 0.000 1.275 145 N CA -0.292 52.761 53.050 0.004 0.000 0.964 145 N CB 0.176 38.636 38.487 -0.045 0.000 1.167 145 N HN 0.733 nan 8.380 nan 0.000 0.568 146 L N -0.848 120.426 121.223 0.084 0.000 2.129 146 L HA -0.067 4.267 4.340 -0.010 0.000 0.212 146 L C 1.368 178.308 176.870 0.116 0.000 1.087 146 L CA 1.841 56.743 54.840 0.103 0.000 0.757 146 L CB -0.533 41.512 42.059 -0.024 0.000 0.896 146 L HN 0.472 nan 8.230 nan 0.000 0.434 147 K N -0.246 120.192 120.400 0.064 0.000 2.458 147 K HA 0.303 4.617 4.320 -0.010 0.000 0.194 147 K C 1.333 177.973 176.600 0.068 0.000 1.024 147 K CA 0.694 57.008 56.287 0.044 0.000 1.108 147 K CB -0.206 32.284 32.500 -0.017 0.000 0.846 147 K HN 0.464 nan 8.250 nan 0.000 0.518 148 G N 1.368 110.228 108.800 0.100 0.000 2.176 148 G HA2 -0.293 3.661 3.960 -0.010 0.000 0.253 148 G HA3 -0.293 3.661 3.960 -0.010 0.000 0.253 148 G C -0.117 174.785 174.900 0.003 0.000 0.979 148 G CA -0.142 44.994 45.100 0.059 0.000 0.641 148 G HN 0.419 nan 8.290 nan 0.000 0.530 149 Q N 0.568 120.365 119.800 -0.005 0.000 2.297 149 Q HA 0.465 4.798 4.340 -0.010 0.000 0.267 149 Q C 0.564 176.536 176.000 -0.048 0.000 1.006 149 Q CA -0.406 55.382 55.803 -0.024 0.000 0.896 149 Q CB 1.910 30.633 28.738 -0.024 0.000 1.186 149 Q HN 0.215 nan 8.270 nan 0.000 0.392 150 V N 5.038 124.922 119.914 -0.049 0.000 2.529 150 V HA -0.093 4.021 4.120 -0.010 0.000 0.292 150 V C 1.111 177.134 176.094 -0.118 0.000 1.028 150 V CA 0.692 62.954 62.300 -0.064 0.000 1.074 150 V CB 0.256 32.055 31.823 -0.040 0.000 0.958 150 V HN 0.805 nan 8.190 nan 0.000 0.481 151 L N 4.009 125.121 121.223 -0.185 0.000 2.349 151 L HA 0.383 4.717 4.340 -0.010 0.000 0.200 151 L C -0.043 176.425 176.870 -0.669 0.000 1.064 151 L CA 0.762 55.322 54.840 -0.466 0.000 0.821 151 L CB 0.227 41.910 42.059 -0.627 0.000 1.027 151 L HN 0.470 nan 8.230 nan 0.000 0.476 152 F N -1.521 118.418 119.950 -0.018 0.000 2.588 152 F HA 0.359 4.880 4.527 -0.010 0.000 0.314 152 F C 0.867 176.659 175.800 -0.013 0.000 1.069 152 F CA -0.964 57.023 58.000 -0.022 0.000 0.931 152 F CB 0.741 39.709 39.000 -0.054 0.000 1.260 152 F HN -0.240 nan 8.300 nan 0.000 0.465 153 N N 1.189 119.991 118.700 0.170 0.000 2.459 153 N HA -0.041 4.693 4.740 -0.010 0.000 0.181 153 N C -0.430 175.142 175.510 0.103 0.000 1.046 153 N CA 0.676 53.786 53.050 0.100 0.000 0.904 153 N CB -0.439 38.091 38.487 0.070 0.000 0.964 153 N HN 0.773 nan 8.380 nan 0.000 0.444 154 N N -2.206 116.569 118.700 0.125 0.000 3.348 154 N HA -0.077 4.657 4.740 -0.010 0.000 0.233 154 N C -0.036 175.532 175.510 0.095 0.000 1.440 154 N CA -0.773 52.342 53.050 0.109 0.000 0.887 154 N CB 0.209 38.745 38.487 0.082 0.000 1.410 154 N HN -0.037 nan 8.380 nan 0.000 0.502 155 W N 1.001 122.242 121.300 -0.100 0.000 2.354 155 W HA -0.172 4.482 4.660 -0.010 0.000 0.315 155 W C 1.053 177.504 176.519 -0.114 0.000 1.206 155 W CA 2.576 59.858 57.345 -0.104 0.000 1.290 155 W CB -0.198 29.241 29.460 -0.035 0.000 1.152 155 W HN 0.842 nan 8.180 nan 0.000 0.489 156 D N 0.331 120.656 120.400 -0.125 0.000 2.133 156 D HA -0.252 4.382 4.640 -0.010 0.000 0.195 156 D C 2.423 178.628 176.300 -0.158 0.000 0.997 156 D CA 2.810 56.694 54.000 -0.194 0.000 0.840 156 D CB -0.261 40.235 40.800 -0.507 0.000 0.947 156 D HN 0.100 nan 8.370 nan 0.000 0.452 157 S N -0.409 115.193 115.700 -0.162 0.000 2.442 157 S HA -0.159 4.304 4.470 -0.010 0.000 0.236 157 S C 2.120 176.549 174.600 -0.285 0.000 1.007 157 S CA 0.687 58.809 58.200 -0.130 0.000 0.965 157 S CB -0.750 62.428 63.200 -0.037 0.000 0.773 157 S HN 0.418 nan 8.310 nan 0.000 0.504 158 I N -0.024 120.159 120.570 -0.645 0.000 2.361 158 I HA -0.080 4.084 4.170 -0.010 0.000 0.251 158 I C 0.903 176.424 176.117 -0.993 0.000 1.133 158 I CA 1.149 61.832 61.300 -1.029 0.000 1.413 158 I CB -0.403 36.480 38.000 -1.862 0.000 1.073 158 I HN 0.255 nan 8.210 nan 0.000 0.424 159 F N 0.352 120.121 119.950 -0.303 0.000 2.668 159 F HA 0.117 4.638 4.527 -0.010 0.000 0.297 159 F C 2.258 178.049 175.800 -0.015 0.000 1.124 159 F CA -0.122 57.768 58.000 -0.184 0.000 1.353 159 F CB -0.779 38.095 39.000 -0.209 0.000 0.992 159 F HN -0.003 nan 8.300 nan 0.000 0.524 160 S N -0.525 115.197 115.700 0.037 0.000 2.423 160 S HA 0.168 4.632 4.470 -0.010 0.000 0.231 160 S C 1.933 176.611 174.600 0.130 0.000 1.014 160 S CA 1.044 59.303 58.200 0.099 0.000 0.965 160 S CB -0.167 63.055 63.200 0.036 0.000 0.785 160 S HN 0.590 nan 8.310 nan 0.000 0.495 161 G N 1.625 110.416 108.800 -0.016 0.000 2.318 161 G HA2 -0.194 3.759 3.960 -0.010 0.000 0.172 161 G HA3 -0.194 3.759 3.960 -0.010 0.000 0.172 161 G C 0.489 175.336 174.900 -0.088 0.000 1.002 161 G CA 0.441 45.465 45.100 -0.128 0.000 0.697 161 G HN 0.604 nan 8.290 nan 0.000 0.483 162 D N 0.885 121.252 120.400 -0.054 0.000 2.317 162 D HA 0.318 4.951 4.640 -0.010 0.000 0.211 162 D C 1.801 178.074 176.300 -0.045 0.000 0.966 162 D CA 1.162 55.139 54.000 -0.039 0.000 0.876 162 D CB -0.480 40.306 40.800 -0.023 0.000 0.927 162 D HN 1.650 nan 8.370 nan 0.000 0.519 163 G N -0.562 108.195 108.800 -0.071 0.000 2.154 163 G HA2 0.026 3.980 3.960 -0.010 0.000 0.186 163 G HA3 0.026 3.980 3.960 -0.010 0.000 0.186 163 G C 0.894 175.772 174.900 -0.037 0.000 1.000 163 G CA 0.129 45.195 45.100 -0.057 0.000 0.664 163 G HN 1.175 nan 8.290 nan 0.000 0.513 164 G N -0.322 108.436 108.800 -0.071 0.000 2.324 164 G HA2 -0.110 3.844 3.960 -0.010 0.000 0.292 164 G HA3 -0.110 3.844 3.960 -0.010 0.000 0.292 164 G C 0.194 175.240 174.900 0.244 0.000 1.079 164 G CA 1.174 46.260 45.100 -0.023 0.000 1.026 164 G HN 1.644 nan 8.290 nan 0.000 0.506 165 Q N -0.210 119.676 119.800 0.143 0.000 2.255 165 Q HA 0.470 4.803 4.340 -0.010 0.000 0.280 165 Q C 0.447 176.529 176.000 0.135 0.000 1.068 165 Q CA -0.143 55.714 55.803 0.090 0.000 0.911 165 Q CB 0.093 28.825 28.738 -0.010 0.000 1.157 165 Q HN 0.900 nan 8.270 nan 0.000 0.380 166 F N 1.438 121.333 119.950 -0.091 0.000 2.679 166 F HA 0.478 4.999 4.527 -0.010 0.000 0.341 166 F C -0.780 174.873 175.800 -0.245 0.000 1.095 166 F CA -1.528 56.301 58.000 -0.285 0.000 1.004 166 F CB 0.879 39.546 39.000 -0.554 0.000 1.388 166 F HN 0.430 nan 8.300 nan 0.000 0.505 167 N N 0.727 119.237 118.700 -0.316 0.000 2.437 167 N HA 0.090 4.824 4.740 -0.010 0.000 0.243 167 N C 0.350 175.626 175.510 -0.391 0.000 1.041 167 N CA 0.242 53.070 53.050 -0.369 0.000 0.940 167 N CB 1.309 39.697 38.487 -0.164 0.000 1.133 167 N HN 0.870 nan 8.380 nan 0.000 0.506 168 T N 0.808 114.947 114.554 -0.690 0.000 3.139 168 T HA -0.067 4.277 4.350 -0.010 0.000 0.267 168 T C 0.922 175.457 174.700 -0.274 0.000 1.164 168 T CA 0.881 62.711 62.100 -0.450 0.000 1.075 168 T CB -0.258 68.310 68.868 -0.500 0.000 0.904 168 T HN 0.546 nan 8.240 nan 0.000 0.540 169 H N -0.028 118.990 119.070 -0.086 0.000 2.539 169 H HA 0.452 5.002 4.556 -0.010 0.000 0.269 169 H C 0.537 175.843 175.328 -0.037 0.000 0.980 169 H CA -0.592 55.422 56.048 -0.057 0.000 1.152 169 H CB 0.201 29.924 29.762 -0.064 0.000 1.407 169 H HN 0.436 nan 8.280 nan 0.000 0.564 170 I N 2.521 123.121 120.570 0.050 0.000 2.377 170 I HA 0.294 4.458 4.170 -0.010 0.000 0.293 170 I C -2.485 173.634 176.117 0.004 0.000 0.987 170 I CA -2.274 59.040 61.300 0.022 0.000 1.185 170 I CB 2.021 40.017 38.000 -0.007 0.000 1.341 170 I HN -0.167 nan 8.210 nan 0.000 0.455 171 P HA 0.220 nan 4.420 nan 0.000 0.268 171 P C -0.979 176.249 177.300 -0.121 0.000 1.205 171 P CA 0.154 63.234 63.100 -0.033 0.000 0.771 171 P CB 0.480 32.222 31.700 0.069 0.000 0.858 172 I N 3.689 124.133 120.570 -0.211 0.000 2.405 172 I HA 0.237 4.400 4.170 -0.010 0.000 0.280 172 I C -0.348 175.544 176.117 -0.374 0.000 1.027 172 I CA -0.735 60.391 61.300 -0.289 0.000 1.161 172 I CB 0.366 38.175 38.000 -0.319 0.000 1.300 172 I HN 0.287 nan 8.210 nan 0.000 0.463 173 Y N 3.775 123.943 120.300 -0.219 0.000 2.301 173 Y HA 0.278 4.822 4.550 -0.011 0.000 0.325 173 Y C 1.209 176.945 175.900 -0.274 0.000 1.203 173 Y CA -0.364 57.606 58.100 -0.216 0.000 1.255 173 Y CB 1.129 39.509 38.460 -0.135 0.000 1.232 173 Y HN 0.536 nan 8.280 nan 0.000 0.501 174 S N 0.668 116.250 115.700 -0.198 0.000 2.681 174 S HA 0.280 4.743 4.470 -0.010 0.000 0.270 174 S C 0.654 175.160 174.600 -0.157 0.000 1.209 174 S CA -0.650 57.452 58.200 -0.162 0.000 0.988 174 S CB 0.394 63.660 63.200 0.110 0.000 1.006 174 S HN 0.517 nan 8.310 nan 0.000 0.558 175 F N 1.803 121.729 119.950 -0.040 0.000 2.202 175 F HA -0.077 4.445 4.527 -0.009 0.000 0.301 175 F C 1.987 177.754 175.800 -0.056 0.000 1.082 175 F CA 1.806 59.750 58.000 -0.094 0.000 1.313 175 F CB -0.652 38.259 39.000 -0.149 0.000 1.024 175 F HN 0.712 nan 8.300 nan 0.000 0.495 176 D N -1.378 119.115 120.400 0.155 0.000 2.328 176 D HA 0.184 4.818 4.640 -0.010 0.000 0.226 176 D C 1.712 178.049 176.300 0.060 0.000 1.066 176 D CA 0.753 54.810 54.000 0.095 0.000 0.861 176 D CB -0.365 40.489 40.800 0.090 0.000 0.912 176 D HN 0.305 nan 8.370 nan 0.000 0.521 177 G N 0.023 108.842 108.800 0.030 0.000 2.157 177 G HA2 -0.309 3.644 3.960 -0.010 0.000 0.248 177 G HA3 -0.309 3.644 3.960 -0.010 0.000 0.248 177 G C 0.166 175.068 174.900 0.003 0.000 0.979 177 G CA -0.265 44.825 45.100 -0.017 0.000 0.650 177 G HN 0.446 nan 8.290 nan 0.000 0.529 178 R N 0.308 120.848 120.500 0.067 0.000 2.404 178 R HA 0.450 4.784 4.340 -0.010 0.000 0.291 178 R C -0.776 175.514 176.300 -0.016 0.000 1.025 178 R CA -0.655 55.506 56.100 0.101 0.000 0.991 178 R CB 0.853 31.326 30.300 0.289 0.000 1.053 178 R HN 0.150 nan 8.270 nan 0.000 0.479 179 D N 2.491 122.875 120.400 -0.026 0.000 2.365 179 D HA 0.021 4.655 4.640 -0.010 0.000 0.237 179 D C 0.973 177.092 176.300 -0.300 0.000 1.190 179 D CA -0.088 53.823 54.000 -0.149 0.000 0.867 179 D CB 1.257 42.019 40.800 -0.063 0.000 1.050 179 D HN 0.186 nan 8.370 nan 0.000 0.491 180 V N 4.630 124.173 119.914 -0.619 0.000 2.439 180 V HA -0.289 3.825 4.120 -0.010 0.000 0.253 180 V C 2.199 178.037 176.094 -0.426 0.000 1.074 180 V CA 1.428 63.157 62.300 -0.952 0.000 1.076 180 V CB -0.388 30.823 31.823 -1.020 0.000 0.664 180 V HN 0.685 nan 8.190 nan 0.000 0.461 181 M N -0.027 119.417 119.600 -0.260 0.000 2.175 181 M HA -0.089 4.385 4.480 -0.010 0.000 0.264 181 M C 2.222 178.492 176.300 -0.050 0.000 1.063 181 M CA 2.382 57.609 55.300 -0.122 0.000 1.119 181 M CB -1.531 31.021 32.600 -0.079 0.000 1.377 181 M HN 0.703 nan 8.290 nan 0.000 0.415 182 T N -3.978 110.556 114.554 -0.034 0.000 3.018 182 T HA 0.080 4.423 4.350 -0.010 0.000 0.246 182 T C 0.791 175.529 174.700 0.062 0.000 1.026 182 T CA -0.332 61.777 62.100 0.015 0.000 1.081 182 T CB 0.114 68.989 68.868 0.012 0.000 0.970 182 T HN 0.158 nan 8.240 nan 0.000 0.475 183 D N 4.005 124.466 120.400 0.102 0.000 2.450 183 D HA 0.068 4.702 4.640 -0.010 0.000 0.247 183 D C -1.303 175.145 176.300 0.246 0.000 1.162 183 D CA -1.328 52.796 54.000 0.207 0.000 0.879 183 D CB 1.707 42.733 40.800 0.376 0.000 1.163 183 D HN 0.144 nan 8.370 nan 0.000 0.472 184 P HA -0.041 nan 4.420 nan 0.000 0.239 184 P C 0.955 178.307 177.300 0.087 0.000 1.184 184 P CA 0.258 63.424 63.100 0.110 0.000 0.760 184 P CB 0.375 32.112 31.700 0.061 0.000 0.884 185 S N -1.462 114.288 115.700 0.084 0.000 2.447 185 S HA -0.053 4.410 4.470 -0.010 0.000 0.233 185 S C 0.563 175.011 174.600 -0.254 0.000 1.006 185 S CA 0.530 58.635 58.200 -0.159 0.000 0.957 185 S CB -0.302 62.660 63.200 -0.398 0.000 0.773 185 S HN 0.355 nan 8.310 nan 0.000 0.507 186 W N 2.834 124.130 121.300 -0.008 0.000 2.347 186 W HA 0.282 4.935 4.660 -0.011 0.000 0.321 186 W C -2.205 174.304 176.519 -0.017 0.000 0.971 186 W CA -2.045 55.290 57.345 -0.016 0.000 1.508 186 W CB 0.556 29.999 29.460 -0.028 0.000 1.299 186 W HN 0.145 nan 8.180 nan 0.000 0.399 187 P HA -0.148 nan 4.420 nan 0.000 0.220 187 P C 0.310 177.657 177.300 0.079 0.000 1.148 187 P CA 1.551 64.702 63.100 0.084 0.000 0.803 187 P CB 0.650 32.378 31.700 0.046 0.000 0.782 188 Q N 0.585 120.433 119.800 0.080 0.000 2.357 188 Q HA 0.198 4.532 4.340 -0.010 0.000 0.266 188 Q C -0.040 175.966 176.000 0.009 0.000 1.021 188 Q CA -0.459 55.361 55.803 0.028 0.000 0.784 188 Q CB 1.823 30.550 28.738 -0.018 0.000 1.243 188 Q HN 0.047 nan 8.270 nan 0.000 0.465 189 K N 2.491 122.887 120.400 -0.007 0.000 2.502 189 K HA 0.286 4.600 4.320 -0.010 0.000 0.244 189 K C -0.307 176.237 176.600 -0.094 0.000 1.249 189 K CA -0.150 56.112 56.287 -0.041 0.000 1.193 189 K CB -0.177 32.310 32.500 -0.022 0.000 1.674 189 K HN 0.234 nan 8.250 nan 0.000 0.302 190 V N 0.719 120.527 119.914 -0.176 0.000 2.789 190 V HA 0.386 4.500 4.120 -0.010 0.000 0.311 190 V C -0.239 175.667 176.094 -0.314 0.000 1.073 190 V CA -1.131 60.987 62.300 -0.302 0.000 0.921 190 V CB 2.545 34.000 31.823 -0.613 0.000 1.009 190 V HN 0.079 nan 8.190 nan 0.000 0.426 191 V N 2.272 122.056 119.914 -0.218 0.000 2.417 191 V HA 0.407 4.520 4.120 -0.010 0.000 0.291 191 V C -0.609 175.480 176.094 -0.008 0.000 1.024 191 V CA -0.684 61.563 62.300 -0.089 0.000 0.861 191 V CB 1.635 33.483 31.823 0.041 0.000 0.985 191 V HN 0.901 nan 8.190 nan 0.000 0.436 192 W N 3.944 125.254 121.300 0.017 0.000 2.170 192 W HA 0.380 5.036 4.660 -0.007 0.000 0.336 192 W C 1.099 177.709 176.519 0.152 0.000 1.283 192 W CA 0.331 57.682 57.345 0.010 0.000 1.224 192 W CB 0.599 29.945 29.460 -0.190 0.000 1.132 192 W HN 0.963 nan 8.180 nan 0.000 0.571 193 H N -1.517 117.925 119.070 0.619 0.000 3.337 193 H HA 0.173 4.723 4.556 -0.011 0.000 0.222 193 H C 1.435 177.117 175.328 0.590 0.000 0.942 193 H CA -0.199 56.132 56.048 0.472 0.000 1.006 193 H CB -0.317 29.662 29.762 0.361 0.000 1.252 193 H HN 0.568 nan 8.280 nan 0.000 0.624 194 G N 1.039 110.260 108.800 0.702 0.000 2.341 194 G HA2 -0.217 3.736 3.960 -0.010 0.000 0.292 194 G HA3 -0.217 3.736 3.960 -0.010 0.000 0.292 194 G C -0.247 174.945 174.900 0.487 0.000 1.021 194 G CA 0.864 46.333 45.100 0.616 0.000 0.905 194 G HN 0.774 nan 8.290 nan 0.000 0.508 195 S N -0.630 115.466 115.700 0.660 0.000 2.599 195 S HA 0.706 5.170 4.470 -0.010 0.000 0.287 195 S C 0.095 174.900 174.600 0.342 0.000 1.105 195 S CA -0.507 57.910 58.200 0.361 0.000 0.899 195 S CB 1.877 65.216 63.200 0.231 0.000 1.100 195 S HN 0.791 nan 8.310 nan 0.000 0.482 196 N N 0.554 119.365 118.700 0.184 0.000 2.364 196 N HA 0.344 5.078 4.740 -0.010 0.000 0.264 196 N C -2.519 173.027 175.510 0.059 0.000 1.263 196 N CA -1.794 51.352 53.050 0.161 0.000 0.959 196 N CB -0.882 37.672 38.487 0.111 0.000 1.204 196 N HN 0.111 nan 8.380 nan 0.000 0.550 197 P HA -0.073 nan 4.420 nan 0.000 0.226 197 P C 0.146 177.291 177.300 -0.258 0.000 1.146 197 P CA 1.185 64.171 63.100 -0.190 0.000 0.773 197 P CB -0.076 31.453 31.700 -0.284 0.000 0.772 198 H N -2.212 116.908 119.070 0.083 0.000 2.520 198 H HA 0.329 4.878 4.556 -0.011 0.000 0.284 198 H C 1.471 176.793 175.328 -0.010 0.000 1.037 198 H CA 0.669 56.765 56.048 0.080 0.000 1.168 198 H CB -0.094 29.682 29.762 0.024 0.000 1.497 198 H HN 0.081 nan 8.280 nan 0.000 0.547 199 G N 1.262 110.117 108.800 0.091 0.000 2.160 199 G HA2 -0.274 3.680 3.960 -0.010 0.000 0.251 199 G HA3 -0.274 3.680 3.960 -0.010 0.000 0.251 199 G C 0.137 174.948 174.900 -0.148 0.000 1.008 199 G CA 0.437 45.443 45.100 -0.157 0.000 0.724 199 G HN 0.237 nan 8.290 nan 0.000 0.514 200 V N 1.732 121.633 119.914 -0.022 0.000 2.481 200 V HA 0.502 4.616 4.120 -0.010 0.000 0.286 200 V C 1.301 177.405 176.094 0.015 0.000 1.042 200 V CA -0.549 61.743 62.300 -0.012 0.000 0.928 200 V CB 1.496 33.325 31.823 0.010 0.000 0.986 200 V HN 0.663 nan 8.190 nan 0.000 0.462 201 R N 4.931 125.435 120.500 0.007 0.000 2.623 201 R HA 0.322 4.655 4.340 -0.010 0.000 0.271 201 R C -1.177 175.035 176.300 -0.147 0.000 1.043 201 R CA -0.160 55.937 56.100 -0.005 0.000 1.083 201 R CB 0.252 30.579 30.300 0.046 0.000 0.974 201 R HN 0.596 nan 8.270 nan 0.000 0.436 202 L N 4.885 125.944 121.223 -0.275 0.000 2.356 202 L HA 0.156 4.490 4.340 -0.010 0.000 0.264 202 L C 1.522 177.909 176.870 -0.805 0.000 1.029 202 L CA -0.846 53.754 54.840 -0.400 0.000 0.897 202 L CB 1.777 43.629 42.059 -0.345 0.000 1.256 202 L HN 0.758 nan 8.230 nan 0.000 0.444 203 V N -1.279 118.148 119.914 -0.812 0.000 2.660 203 V HA -0.222 3.892 4.120 -0.010 0.000 0.257 203 V C 1.432 177.132 176.094 -0.656 0.000 1.088 203 V CA 2.039 63.726 62.300 -1.022 0.000 1.106 203 V CB -0.554 31.025 31.823 -0.406 0.000 0.686 203 V HN 0.920 nan 8.190 nan 0.000 0.481 204 D N -1.160 118.967 120.400 -0.455 0.000 2.363 204 D HA 0.055 4.688 4.640 -0.010 0.000 0.214 204 D C 0.935 177.061 176.300 -0.291 0.000 1.093 204 D CA -0.044 53.789 54.000 -0.277 0.000 0.837 204 D CB 0.105 40.783 40.800 -0.202 0.000 0.948 204 D HN 0.450 nan 8.370 nan 0.000 0.507 205 K N 0.891 121.046 120.400 -0.408 0.000 2.860 205 K HA 0.070 4.384 4.320 -0.010 0.000 0.204 205 K C -0.483 176.006 176.600 -0.185 0.000 1.127 205 K CA -0.480 55.602 56.287 -0.342 0.000 1.050 205 K CB 0.317 32.373 32.500 -0.739 0.000 0.745 205 K HN 0.254 nan 8.250 nan 0.000 0.459 206 Y N -1.887 118.156 120.300 -0.429 0.000 2.658 206 Y HA 0.246 4.790 4.550 -0.009 0.000 0.273 206 Y C -0.092 174.991 175.900 -1.361 0.000 0.992 206 Y CA -2.534 55.031 58.100 -0.890 0.000 1.105 206 Y CB -1.517 36.533 38.460 -0.683 0.000 1.188 206 Y HN 0.115 nan 8.280 nan 0.000 0.616 207 c N 2.319 120.549 118.600 -0.616 0.000 3.899 207 c HA -0.254 4.310 4.570 -0.010 0.000 0.297 207 c C 0.864 174.701 174.090 -0.421 0.000 1.371 207 c CA 1.180 57.212 56.329 -0.494 0.000 2.088 207 c CB -2.730 39.435 42.510 -0.576 0.000 1.346 207 c HN 0.817 nan 8.230 nan 0.000 0.658 208 E N -2.112 117.950 120.200 -0.230 0.000 2.228 208 E HA -0.173 4.171 4.350 -0.010 0.000 0.213 208 E C 0.826 177.191 176.600 -0.391 0.000 1.282 208 E CA 0.879 57.177 56.400 -0.170 0.000 0.707 208 E CB -1.231 28.404 29.700 -0.108 0.000 1.150 208 E HN 2.219 nan 8.360 nan 0.000 0.362 209 A N -0.588 121.664 122.820 -0.946 0.000 2.869 209 A HA -0.208 4.106 4.320 -0.010 0.000 0.280 209 A C 0.237 177.477 177.584 -0.573 0.000 1.458 209 A CA 1.431 52.803 52.037 -1.109 0.000 0.776 209 A CB -2.437 16.247 19.000 -0.527 0.000 1.028 209 A HN 0.884 nan 8.150 nan 0.000 0.547 210 W N -2.599 118.487 121.300 -0.356 0.000 5.324 210 W HA -0.214 4.438 4.660 -0.013 0.000 0.404 210 W C 0.817 177.225 176.519 -0.185 0.000 1.566 210 W CA 0.711 57.897 57.345 -0.265 0.000 0.927 210 W CB -1.682 27.636 29.460 -0.237 0.000 2.757 210 W HN 0.685 nan 8.180 nan 0.000 1.382 211 R N -0.517 119.947 120.500 -0.060 0.000 2.642 211 R HA 0.292 4.625 4.340 -0.010 0.000 0.435 211 R C 0.199 176.476 176.300 -0.038 0.000 1.046 211 R CA 0.151 56.227 56.100 -0.040 0.000 1.103 211 R CB 1.571 31.829 30.300 -0.070 0.000 1.425 211 R HN 0.001 nan 8.270 nan 0.000 0.586 212 T N -0.545 113.989 114.554 -0.034 0.000 2.942 212 T HA 0.149 4.493 4.350 -0.010 0.000 0.327 212 T C 0.245 174.951 174.700 0.011 0.000 1.360 212 T CA -0.385 61.705 62.100 -0.017 0.000 1.055 212 T CB 1.759 70.608 68.868 -0.032 0.000 1.261 212 T HN 0.154 nan 8.240 nan 0.000 0.485 213 T N -0.189 114.386 114.554 0.036 0.000 3.132 213 T HA 0.294 4.638 4.350 -0.010 0.000 0.274 213 T C 0.320 175.066 174.700 0.076 0.000 1.011 213 T CA -0.414 61.730 62.100 0.073 0.000 0.899 213 T CB 0.017 68.933 68.868 0.079 0.000 1.089 213 T HN 0.569 nan 8.240 nan 0.000 0.543 214 D N 1.431 121.862 120.400 0.052 0.000 2.488 214 D HA 0.039 4.673 4.640 -0.010 0.000 0.238 214 D C 1.109 177.453 176.300 0.074 0.000 1.138 214 D CA 0.145 54.175 54.000 0.051 0.000 0.873 214 D CB 0.825 41.643 40.800 0.030 0.000 1.183 214 D HN 0.158 nan 8.370 nan 0.000 0.458 215 M N 2.894 122.538 119.600 0.073 0.000 2.175 215 M HA -0.154 4.320 4.480 -0.010 0.000 0.264 215 M C 1.906 178.253 176.300 0.078 0.000 1.063 215 M CA 1.094 56.446 55.300 0.085 0.000 1.119 215 M CB -0.095 32.547 32.600 0.070 0.000 1.377 215 M HN 0.510 nan 8.290 nan 0.000 0.415 216 A N -0.158 122.696 122.820 0.057 0.000 2.209 216 A HA 0.118 4.432 4.320 -0.010 0.000 0.212 216 A C 0.871 178.485 177.584 0.049 0.000 1.158 216 A CA 0.414 52.479 52.037 0.047 0.000 0.742 216 A CB -0.313 18.707 19.000 0.032 0.000 0.790 216 A HN 0.246 nan 8.150 nan 0.000 0.472 217 V N 0.973 120.921 119.914 0.056 0.000 2.532 217 V HA 0.492 4.605 4.120 -0.010 0.000 0.295 217 V C 0.480 176.631 176.094 0.095 0.000 1.041 217 V CA -0.004 62.325 62.300 0.048 0.000 0.926 217 V CB 1.488 33.321 31.823 0.016 0.000 0.992 217 V HN 0.502 nan 8.190 nan 0.000 0.457 218 T N 0.916 115.529 114.554 0.098 0.000 2.940 218 T HA 0.904 5.248 4.350 -0.010 0.000 0.288 218 T C -0.135 174.678 174.700 0.187 0.000 1.045 218 T CA -0.524 61.693 62.100 0.196 0.000 1.018 218 T CB 2.105 71.100 68.868 0.211 0.000 1.151 218 T HN 1.074 nan 8.240 nan 0.000 0.529 219 G N 0.119 109.167 108.800 0.412 0.000 2.696 219 G HA2 0.576 4.530 3.960 -0.010 0.000 0.295 219 G HA3 0.576 4.530 3.960 -0.010 0.000 0.295 219 G C -1.615 173.750 174.900 0.775 0.000 1.398 219 G CA -0.735 44.620 45.100 0.425 0.000 0.920 219 G HN 0.511 nan 8.290 nan 0.000 0.492 220 F N 1.080 121.225 119.950 0.324 0.000 2.427 220 F HA 0.707 5.228 4.527 -0.010 0.000 0.352 220 F C 0.801 176.574 175.800 -0.044 0.000 1.100 220 F CA -0.939 57.173 58.000 0.186 0.000 1.191 220 F CB 1.515 40.607 39.000 0.153 0.000 1.128 220 F HN 0.630 nan 8.300 nan 0.000 0.533 221 A N 2.167 125.005 122.820 0.030 0.000 2.527 221 A HA 0.690 5.004 4.320 -0.010 0.000 0.293 221 A C -1.049 176.517 177.584 -0.029 0.000 1.117 221 A CA -0.664 51.245 52.037 -0.213 0.000 0.723 221 A CB 1.828 20.505 19.000 -0.540 0.000 1.313 221 A HN 0.523 nan 8.150 nan 0.000 0.411 222 S N 0.834 116.577 115.700 0.071 0.000 2.552 222 S HA 0.681 5.144 4.470 -0.010 0.000 0.314 222 S C -2.976 171.640 174.600 0.027 0.000 1.099 222 S CA -1.483 56.812 58.200 0.158 0.000 1.070 222 S CB 1.041 64.421 63.200 0.301 0.000 0.998 222 S HN 0.370 nan 8.310 nan 0.000 0.474 223 P HA 0.203 nan 4.420 nan 0.000 0.276 223 P C 0.636 177.969 177.300 0.053 0.000 1.264 223 P CA -0.204 62.909 63.100 0.021 0.000 0.769 223 P CB 0.416 32.161 31.700 0.074 0.000 0.840 224 L N 2.179 123.431 121.223 0.048 0.000 2.349 224 L HA -0.224 4.110 4.340 -0.010 0.000 0.220 224 L C 2.205 179.126 176.870 0.086 0.000 1.130 224 L CA 1.694 56.614 54.840 0.134 0.000 0.791 224 L CB -0.791 41.328 42.059 0.098 0.000 0.918 224 L HN 0.417 nan 8.230 nan 0.000 0.444 225 S N -1.202 114.513 115.700 0.024 0.000 2.399 225 S HA -0.186 4.277 4.470 -0.010 0.000 0.231 225 S C 2.023 176.590 174.600 -0.054 0.000 1.022 225 S CA 1.381 59.570 58.200 -0.020 0.000 0.983 225 S CB -0.913 62.283 63.200 -0.007 0.000 0.803 225 S HN 0.591 nan 8.310 nan 0.000 0.480 226 T N -1.998 112.540 114.554 -0.026 0.000 3.051 226 T HA 0.312 4.656 4.350 -0.010 0.000 0.269 226 T C 1.725 176.354 174.700 -0.117 0.000 1.127 226 T CA 0.979 63.051 62.100 -0.047 0.000 1.107 226 T CB -0.948 67.918 68.868 -0.004 0.000 0.898 226 T HN 1.328 nan 8.240 nan 0.000 0.517 227 G N 0.914 109.600 108.800 -0.190 0.000 2.148 227 G HA2 -0.240 3.714 3.960 -0.010 0.000 0.254 227 G HA3 -0.240 3.714 3.960 -0.010 0.000 0.254 227 G C -0.120 174.581 174.900 -0.332 0.000 0.981 227 G CA 0.326 45.115 45.100 -0.518 0.000 0.670 227 G HN 0.707 nan 8.290 nan 0.000 0.528 228 K N -0.999 119.444 120.400 0.071 0.000 2.259 228 K HA 0.710 5.024 4.320 -0.010 0.000 0.249 228 K C 0.757 177.573 176.600 0.360 0.000 0.942 228 K CA -0.957 55.459 56.287 0.215 0.000 0.816 228 K CB 2.217 34.768 32.500 0.084 0.000 1.155 228 K HN 0.026 nan 8.250 nan 0.000 0.428 229 I N 1.973 122.728 120.570 0.309 0.000 3.783 229 I HA 0.074 4.238 4.170 -0.010 0.000 0.310 229 I C 0.100 176.281 176.117 0.106 0.000 1.274 229 I CA 0.478 61.887 61.300 0.181 0.000 1.294 229 I CB 0.557 38.626 38.000 0.115 0.000 1.051 229 I HN 0.438 nan 8.210 nan 0.000 0.435 230 L N 0.347 121.569 121.223 -0.000 0.000 3.288 230 L HA 0.279 4.613 4.340 -0.010 0.000 0.293 230 L C -0.300 176.538 176.870 -0.054 0.000 1.294 230 L CA -0.436 54.265 54.840 -0.232 0.000 1.006 230 L CB -0.003 41.911 42.059 -0.241 0.000 1.407 230 L HN 0.037 nan 8.230 nan 0.000 0.592 231 D N 1.166 121.624 120.400 0.097 0.000 2.423 231 D HA -0.020 4.614 4.640 -0.010 0.000 0.238 231 D C 0.214 176.590 176.300 0.126 0.000 1.142 231 D CA 0.445 54.499 54.000 0.090 0.000 0.884 231 D CB 0.899 41.748 40.800 0.082 0.000 1.199 231 D HN 0.029 nan 8.370 nan 0.000 0.438 232 Q N 2.907 122.689 119.800 -0.029 0.000 2.810 232 Q HA 0.204 4.537 4.340 -0.010 0.000 0.236 232 Q C -0.529 175.091 176.000 -0.634 0.000 1.278 232 Q CA -0.279 55.338 55.803 -0.310 0.000 1.065 232 Q CB 0.464 29.129 28.738 -0.121 0.000 1.364 232 Q HN 0.183 nan 8.270 nan 0.000 0.570 233 K N 0.701 120.767 120.400 -0.558 0.000 2.316 233 K HA 0.640 4.954 4.320 -0.010 0.000 0.251 233 K C -0.641 175.798 176.600 -0.268 0.000 0.934 233 K CA -0.713 55.365 56.287 -0.348 0.000 0.802 233 K CB 2.464 34.983 32.500 0.031 0.000 1.171 233 K HN 0.323 nan 8.250 nan 0.000 0.426 234 A N 3.060 125.795 122.820 -0.141 0.000 2.320 234 A HA 0.586 4.900 4.320 -0.010 0.000 0.287 234 A C -1.223 176.366 177.584 0.010 0.000 1.181 234 A CA -0.184 51.971 52.037 0.197 0.000 0.831 234 A CB 0.037 19.194 19.000 0.262 0.000 1.102 234 A HN 0.582 nan 8.150 nan 0.000 0.513 235 Y N 0.909 121.353 120.300 0.239 0.000 2.442 235 Y HA 0.433 4.976 4.550 -0.011 0.000 0.344 235 Y C 0.772 176.881 175.900 0.348 0.000 0.976 235 Y CA -0.315 57.897 58.100 0.186 0.000 1.040 235 Y CB 2.218 40.662 38.460 -0.026 0.000 1.228 235 Y HN 0.698 nan 8.280 nan 0.000 0.451 236 S N 0.887 116.815 115.700 0.380 0.000 2.560 236 S HA -0.026 4.437 4.470 -0.010 0.000 0.284 236 S C 0.915 175.823 174.600 0.513 0.000 1.327 236 S CA -0.430 57.973 58.200 0.339 0.000 1.055 236 S CB 0.198 63.530 63.200 0.220 0.000 0.868 236 S HN 0.928 nan 8.310 nan 0.000 0.506 237 c N 4.240 123.070 118.600 0.382 0.000 2.466 237 c HA 0.068 4.631 4.570 -0.010 0.000 0.283 237 c C 2.535 176.822 174.090 0.327 0.000 1.472 237 c CA 0.548 57.073 56.329 0.326 0.000 1.765 237 c CB -2.142 40.423 42.510 0.092 0.000 1.724 237 c HN 0.909 nan 8.230 nan 0.000 0.560 238 A N 0.630 123.622 122.820 0.287 0.000 2.072 238 A HA 0.022 4.336 4.320 -0.010 0.000 0.216 238 A C 0.810 178.553 177.584 0.265 0.000 1.156 238 A CA 0.559 52.730 52.037 0.224 0.000 0.701 238 A CB -0.274 18.822 19.000 0.159 0.000 0.816 238 A HN 0.643 nan 8.150 nan 0.000 0.458 239 N N 1.383 120.294 118.700 0.351 0.000 2.513 239 N HA 0.086 4.820 4.740 -0.010 0.000 0.268 239 N C -0.440 175.269 175.510 0.331 0.000 1.180 239 N CA 0.200 53.422 53.050 0.287 0.000 0.948 239 N CB 0.438 39.070 38.487 0.242 0.000 1.083 239 N HN 0.279 nan 8.380 nan 0.000 0.455 240 R N 2.880 123.499 120.500 0.199 0.000 2.205 240 R HA 0.369 4.703 4.340 -0.010 0.000 0.342 240 R C -0.043 176.315 176.300 0.097 0.000 1.058 240 R CA -0.208 56.010 56.100 0.195 0.000 0.904 240 R CB 0.439 30.809 30.300 0.116 0.000 1.089 240 R HN 0.409 nan 8.270 nan 0.000 0.471 241 L N 2.663 123.933 121.223 0.078 0.000 2.267 241 L HA 0.609 4.943 4.340 -0.010 0.000 0.264 241 L C 0.386 177.278 176.870 0.037 0.000 1.021 241 L CA -1.389 53.340 54.840 -0.184 0.000 0.861 241 L CB 0.939 42.449 42.059 -0.915 0.000 1.443 241 L HN 0.333 nan 8.230 nan 0.000 0.475 242 I N 0.578 121.137 120.570 -0.019 0.000 2.519 242 I HA 0.263 4.427 4.170 -0.010 0.000 0.287 242 I C -0.563 175.627 176.117 0.122 0.000 1.047 242 I CA -0.327 61.032 61.300 0.098 0.000 1.381 242 I CB 1.472 39.443 38.000 -0.049 0.000 1.417 242 I HN 0.084 nan 8.210 nan 0.000 0.540 243 V N 6.944 126.959 119.914 0.167 0.000 2.588 243 V HA 0.449 4.563 4.120 -0.010 0.000 0.304 243 V C -0.075 176.090 176.094 0.120 0.000 1.042 243 V CA -0.581 61.818 62.300 0.165 0.000 0.877 243 V CB 1.905 33.818 31.823 0.150 0.000 0.996 243 V HN 0.470 nan 8.190 nan 0.000 0.425 244 L N 3.320 124.623 121.223 0.134 0.000 2.352 244 L HA 0.707 5.040 4.340 -0.010 0.000 0.269 244 L C -0.683 176.311 176.870 0.207 0.000 1.034 244 L CA -0.444 54.439 54.840 0.072 0.000 0.806 244 L CB 1.913 43.909 42.059 -0.105 0.000 1.244 244 L HN 0.562 nan 8.230 nan 0.000 0.447 245 c N 2.110 120.826 118.600 0.193 0.000 2.498 245 c HA 0.674 5.238 4.570 -0.010 0.000 0.316 245 c C -0.309 174.037 174.090 0.428 0.000 1.209 245 c CA -0.634 55.913 56.329 0.363 0.000 1.518 245 c CB 1.378 44.162 42.510 0.456 0.000 2.147 245 c HN 0.569 nan 8.230 nan 0.000 0.483 246 I N 1.686 122.508 120.570 0.422 0.000 2.509 246 I HA 0.384 4.547 4.170 -0.010 0.000 0.293 246 I C -0.004 176.127 176.117 0.023 0.000 1.020 246 I CA -0.215 61.244 61.300 0.265 0.000 1.088 246 I CB 1.339 39.498 38.000 0.264 0.000 1.267 246 I HN 0.738 nan 8.210 nan 0.000 0.430 247 E N 5.107 125.177 120.200 -0.217 0.000 2.238 247 E HA 0.002 4.345 4.350 -0.010 0.000 0.264 247 E C 0.801 177.242 176.600 -0.264 0.000 1.136 247 E CA 0.273 56.377 56.400 -0.494 0.000 0.929 247 E CB 0.252 29.710 29.700 -0.403 0.000 1.010 247 E HN 0.749 nan 8.360 nan 0.000 0.440 248 N N 2.008 120.568 118.700 -0.233 0.000 2.494 248 N HA -0.110 4.624 4.740 -0.010 0.000 0.182 248 N C -0.155 175.250 175.510 -0.176 0.000 1.076 248 N CA 0.291 53.207 53.050 -0.223 0.000 0.908 248 N CB 0.309 38.700 38.487 -0.161 0.000 0.967 248 N HN 0.238 nan 8.380 nan 0.000 0.449 249 S N -1.801 113.828 115.700 -0.118 0.000 2.615 249 S HA 0.489 4.953 4.470 -0.010 0.000 0.269 249 S C -1.161 173.465 174.600 0.044 0.000 1.161 249 S CA -1.133 57.046 58.200 -0.035 0.000 0.817 249 S CB 1.249 64.427 63.200 -0.036 0.000 1.131 249 S HN 0.142 nan 8.310 nan 0.000 0.467 250 F N 0.000 119.915 119.950 -0.059 0.000 2.286 250 F HA 0.000 4.521 4.527 -0.010 0.000 0.279 250 F CA 0.000 57.980 58.000 -0.032 0.000 1.383 250 F CB 0.000 38.991 39.000 -0.015 0.000 1.145 250 F HN 0.000 nan 8.300 nan 0.000 0.574