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 1u5x_1_A DATA FIRST_RESID 105 DATA SEQUENCE KHSVLHLVPV NITSXXXXDV TEVMWQPVLR RGRGLEAQGD IVRVWDTGIY DATA SEQUENCE LLYSQVLFHD VTFTMGQVVS REGQGRRETL FRcIRSMPSD XXXAYNScYS DATA SEQUENCE AGVFHLHQGD IITVKIPRAN AKLSLSPHGT FLGFVKL 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 105 K HA 0.000 nan 4.320 nan 0.000 0.191 105 K C 0.000 176.681 176.600 0.134 0.000 0.988 105 K CA 0.000 56.370 56.287 0.139 0.000 0.838 105 K CB 0.000 32.543 32.500 0.072 0.000 1.064 106 H N 0.749 119.832 119.070 0.023 0.000 2.511 106 H HA 0.419 4.975 4.556 -0.000 0.000 0.346 106 H C 0.079 175.436 175.328 0.048 0.000 1.128 106 H CA -0.582 55.483 56.048 0.028 0.000 1.342 106 H CB 1.749 31.532 29.762 0.036 0.000 1.470 106 H HN 0.645 nan 8.280 nan 0.000 0.546 107 S N 1.960 117.745 115.700 0.142 0.000 2.548 107 S HA 0.270 4.740 4.470 -0.000 0.000 0.277 107 S C 0.184 174.904 174.600 0.201 0.000 1.315 107 S CA -0.697 57.589 58.200 0.142 0.000 1.050 107 S CB 0.771 64.041 63.200 0.118 0.000 0.918 107 S HN 0.491 nan 8.310 nan 0.000 0.497 108 V N 1.442 121.465 119.914 0.181 0.000 3.114 108 V HA 0.907 5.026 4.120 -0.000 0.000 0.308 108 V C -1.582 174.617 176.094 0.176 0.000 1.168 108 V CA -1.041 61.386 62.300 0.212 0.000 1.015 108 V CB 1.939 33.882 31.823 0.199 0.000 1.050 108 V HN 0.645 nan 8.190 nan 0.000 0.433 109 L N 2.523 123.874 121.223 0.214 0.000 2.516 109 L HA 0.738 5.077 4.340 -0.000 0.000 0.267 109 L C -1.377 175.629 176.870 0.227 0.000 0.957 109 L CA -0.116 54.820 54.840 0.161 0.000 0.860 109 L CB 1.825 43.895 42.059 0.019 0.000 1.265 109 L HN 1.124 nan 8.230 nan 0.000 0.403 110 H N 4.448 123.579 119.070 0.102 0.000 2.547 110 H HA 0.804 5.359 4.556 -0.000 0.000 0.342 110 H C -1.627 173.750 175.328 0.082 0.000 1.048 110 H CA -0.334 55.773 56.048 0.099 0.000 1.204 110 H CB 1.256 31.096 29.762 0.130 0.000 1.493 110 H HN 0.633 nan 8.280 nan 0.000 0.511 111 L N 5.651 126.721 121.223 -0.255 0.000 2.354 111 L HA 0.665 5.005 4.340 -0.000 0.000 0.269 111 L C -0.575 176.331 176.870 0.060 0.000 1.005 111 L CA -1.264 53.539 54.840 -0.061 0.000 0.819 111 L CB 1.962 43.931 42.059 -0.150 0.000 1.311 111 L HN 0.506 nan 8.230 nan 0.000 0.423 112 V N -0.245 119.857 119.914 0.313 0.000 3.141 112 V HA 0.738 4.858 4.120 -0.000 0.000 0.312 112 V C -2.823 173.459 176.094 0.314 0.000 1.157 112 V CA -2.693 59.831 62.300 0.374 0.000 1.041 112 V CB 1.962 33.901 31.823 0.194 0.000 1.071 112 V HN 0.471 nan 8.190 nan 0.000 0.441 113 P HA 0.320 nan 4.420 nan 0.000 0.275 113 P C 0.613 177.853 177.300 -0.100 0.000 1.228 113 P CA 0.246 63.225 63.100 -0.202 0.000 0.786 113 P CB 1.228 32.775 31.700 -0.255 0.000 0.927 114 V N -0.384 119.444 119.914 -0.143 0.000 2.908 114 V HA 0.290 4.409 4.120 -0.000 0.000 0.240 114 V C 0.264 176.295 176.094 -0.105 0.000 1.117 114 V CA 0.836 63.084 62.300 -0.085 0.000 1.133 114 V CB -0.477 31.314 31.823 -0.054 0.000 0.857 114 V HN 0.694 nan 8.190 nan 0.000 0.478 115 N N -0.577 118.026 118.700 -0.161 0.000 3.185 115 N HA 0.357 5.097 4.740 -0.000 0.000 0.238 115 N C -1.771 173.619 175.510 -0.200 0.000 1.451 115 N CA -0.639 52.324 53.050 -0.145 0.000 0.888 115 N CB 1.880 40.309 38.487 -0.097 0.000 1.413 115 N HN 0.240 nan 8.380 nan 0.000 0.511 116 I N 1.045 121.520 120.570 -0.159 0.000 2.362 116 I HA 0.285 4.454 4.170 -0.000 0.000 0.289 116 I C 0.155 176.202 176.117 -0.117 0.000 0.994 116 I CA -0.415 60.785 61.300 -0.166 0.000 1.158 116 I CB 1.782 39.698 38.000 -0.140 0.000 1.315 116 I HN 0.629 nan 8.210 nan 0.000 0.451 117 T N 2.116 116.599 114.554 -0.118 0.000 2.794 117 T HA 0.735 5.085 4.350 -0.000 0.000 0.280 117 T C 0.279 174.941 174.700 -0.064 0.000 0.987 117 T CA -0.733 61.319 62.100 -0.080 0.000 0.993 117 T CB 1.503 70.326 68.868 -0.075 0.000 0.939 117 T HN 0.653 nan 8.240 nan 0.000 0.449 124 V N 1.304 121.210 119.914 -0.013 0.000 2.808 124 V HA 0.733 4.853 4.120 -0.000 0.000 0.308 124 V C -0.867 175.219 176.094 -0.013 0.000 1.099 124 V CA -0.400 61.893 62.300 -0.011 0.000 0.920 124 V CB 1.903 33.716 31.823 -0.016 0.000 1.014 124 V HN 0.433 nan 8.190 nan 0.000 0.425 125 T N 3.855 118.404 114.554 -0.007 0.000 2.841 125 T HA 0.671 5.020 4.350 -0.000 0.000 0.283 125 T C -0.706 173.977 174.700 -0.030 0.000 1.000 125 T CA -0.552 61.536 62.100 -0.020 0.000 0.977 125 T CB 2.026 70.889 68.868 -0.008 0.000 0.979 125 T HN 0.745 nan 8.240 nan 0.000 0.446 126 E N 0.698 120.861 120.200 -0.061 0.000 2.423 126 E HA 0.729 5.079 4.350 -0.000 0.000 0.269 126 E C -1.258 175.230 176.600 -0.187 0.000 0.948 126 E CA -0.998 55.354 56.400 -0.081 0.000 0.802 126 E CB 2.105 31.775 29.700 -0.050 0.000 1.339 126 E HN 0.240 nan 8.360 nan 0.000 0.445 127 V N 1.943 121.668 119.914 -0.315 0.000 2.540 127 V HA 0.299 4.419 4.120 -0.000 0.000 0.302 127 V C -0.398 175.249 176.094 -0.744 0.000 1.035 127 V CA -0.870 61.034 62.300 -0.659 0.000 0.873 127 V CB 1.561 32.666 31.823 -1.197 0.000 0.992 127 V HN 0.610 nan 8.190 nan 0.000 0.428 128 M N 3.884 123.168 119.600 -0.527 0.000 2.184 128 M HA 0.297 4.776 4.480 -0.000 0.000 0.351 128 M C -0.799 175.247 176.300 -0.423 0.000 1.395 128 M CA 0.168 55.259 55.300 -0.348 0.000 1.117 128 M CB 0.237 32.727 32.600 -0.182 0.000 1.708 128 M HN 0.629 nan 8.290 nan 0.000 0.468 129 W N 3.006 124.289 121.300 -0.029 0.000 2.512 129 W HA 0.506 5.166 4.660 -0.001 0.000 0.335 129 W C -0.023 176.486 176.519 -0.016 0.000 1.088 129 W CA -0.567 56.763 57.345 -0.025 0.000 1.236 129 W CB 0.987 30.430 29.460 -0.029 0.000 1.307 129 W HN 0.485 nan 8.180 nan 0.000 0.567 130 Q N 2.422 122.377 119.800 0.258 0.000 2.347 130 Q HA 0.520 4.860 4.340 -0.000 0.000 0.271 130 Q C -2.776 173.314 176.000 0.150 0.000 1.064 130 Q CA -2.463 53.432 55.803 0.153 0.000 0.800 130 Q CB 2.589 31.384 28.738 0.095 0.000 1.304 130 Q HN 0.091 nan 8.270 nan 0.000 0.438 131 P HA -0.021 nan 4.420 nan 0.000 0.276 131 P C 0.435 177.799 177.300 0.106 0.000 1.230 131 P CA -0.310 62.848 63.100 0.098 0.000 0.776 131 P CB 1.477 33.220 31.700 0.071 0.000 0.888 132 V N 0.939 120.934 119.914 0.135 0.000 3.635 132 V HA 0.346 4.465 4.120 -0.000 0.000 0.266 132 V C 0.260 176.426 176.094 0.120 0.000 1.316 132 V CA 0.259 62.637 62.300 0.130 0.000 1.060 132 V CB 0.069 31.983 31.823 0.152 0.000 0.820 132 V HN 0.311 nan 8.190 nan 0.000 0.447 133 L N 1.420 122.728 121.223 0.142 0.000 2.470 133 L HA 0.747 5.086 4.340 -0.000 0.000 0.268 133 L C -0.859 176.080 176.870 0.116 0.000 0.964 133 L CA -0.709 54.201 54.840 0.116 0.000 0.839 133 L CB 1.935 44.062 42.059 0.113 0.000 1.276 133 L HN 0.352 nan 8.230 nan 0.000 0.403 134 R N 3.981 124.533 120.500 0.087 0.000 2.564 134 R HA 0.683 5.023 4.340 -0.000 0.000 0.284 134 R C -1.488 174.856 176.300 0.073 0.000 1.031 134 R CA -0.752 55.396 56.100 0.080 0.000 0.904 134 R CB 1.632 31.970 30.300 0.063 0.000 1.199 134 R HN 0.794 nan 8.270 nan 0.000 0.443 135 R N 2.887 123.436 120.500 0.082 0.000 2.628 135 R HA 0.599 4.938 4.340 -0.000 0.000 0.288 135 R C -0.663 175.685 176.300 0.080 0.000 0.980 135 R CA 0.429 56.575 56.100 0.076 0.000 0.891 135 R CB 1.870 32.219 30.300 0.082 0.000 1.188 135 R HN 0.883 nan 8.270 nan 0.000 0.450 136 G N 2.781 111.621 108.800 0.066 0.000 2.760 136 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.246 136 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.246 136 G C -0.330 174.612 174.900 0.070 0.000 1.359 136 G CA 0.007 45.147 45.100 0.066 0.000 0.861 136 G HN 0.777 nan 8.290 nan 0.000 0.541 137 R N -0.876 119.672 120.500 0.080 0.000 2.563 137 R HA 0.432 4.772 4.340 -0.000 0.000 0.443 137 R C 1.446 177.840 176.300 0.157 0.000 0.956 137 R CA 0.705 56.863 56.100 0.097 0.000 1.141 137 R CB 0.359 30.702 30.300 0.072 0.000 1.553 137 R HN 1.267 nan 8.270 nan 0.000 0.577 138 G N 1.045 109.933 108.800 0.145 0.000 2.985 138 G HA2 0.222 4.182 3.960 -0.000 0.000 0.209 138 G HA3 0.222 4.182 3.960 -0.000 0.000 0.209 138 G C 0.197 175.134 174.900 0.062 0.000 1.165 138 G CA 0.171 45.381 45.100 0.183 0.000 0.776 138 G HN 0.090 nan 8.290 nan 0.000 0.541 139 L N -0.399 120.802 121.223 -0.037 0.000 2.401 139 L HA 0.593 4.932 4.340 -0.000 0.000 0.266 139 L C -0.966 175.777 176.870 -0.213 0.000 0.991 139 L CA -0.770 53.881 54.840 -0.315 0.000 0.818 139 L CB 3.001 44.760 42.059 -0.500 0.000 1.321 139 L HN -0.028 nan 8.230 nan 0.000 0.413 140 E N 1.788 121.791 120.200 -0.330 0.000 2.274 140 E HA 0.569 4.919 4.350 -0.000 0.000 0.269 140 E C -1.172 175.321 176.600 -0.178 0.000 0.891 140 E CA -0.715 55.609 56.400 -0.126 0.000 0.784 140 E CB 2.085 31.864 29.700 0.131 0.000 1.225 140 E HN 0.689 nan 8.360 nan 0.000 0.412 141 A N 4.320 127.077 122.820 -0.105 0.000 2.454 141 A HA 0.184 4.504 4.320 -0.000 0.000 0.260 141 A C -0.206 177.387 177.584 0.015 0.000 1.106 141 A CA 0.136 52.149 52.037 -0.041 0.000 0.780 141 A CB 0.293 19.312 19.000 0.031 0.000 1.044 141 A HN 0.654 nan 8.150 nan 0.000 0.498 142 Q N 2.551 122.362 119.800 0.019 0.000 2.798 142 Q HA 0.448 4.787 4.340 -0.000 0.000 0.250 142 Q C 0.872 176.903 176.000 0.050 0.000 1.006 142 Q CA 0.095 55.920 55.803 0.038 0.000 0.759 142 Q CB 1.227 29.983 28.738 0.030 0.000 1.201 142 Q HN 1.493 nan 8.270 nan 0.000 0.486 143 G N 3.227 112.067 108.800 0.066 0.000 2.687 143 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.303 143 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.303 143 G C 0.451 175.402 174.900 0.085 0.000 1.209 143 G CA 0.637 45.768 45.100 0.050 0.000 0.968 143 G HN 0.701 nan 8.290 nan 0.000 0.549 144 D N 1.324 121.760 120.400 0.060 0.000 2.349 144 D HA 0.327 4.967 4.640 -0.000 0.000 0.214 144 D C 1.198 177.614 176.300 0.193 0.000 1.063 144 D CA 0.850 54.905 54.000 0.091 0.000 0.847 144 D CB -0.258 40.538 40.800 -0.006 0.000 0.933 144 D HN 1.160 nan 8.370 nan 0.000 0.513 145 I N -3.301 117.346 120.570 0.128 0.000 3.108 145 I HA 0.689 4.859 4.170 -0.000 0.000 0.312 145 I C -1.004 175.108 176.117 -0.009 0.000 1.095 145 I CA -1.567 59.765 61.300 0.053 0.000 1.000 145 I CB 2.497 40.486 38.000 -0.017 0.000 1.229 145 I HN -0.323 nan 8.210 nan 0.000 0.454 146 V N 2.604 122.452 119.914 -0.111 0.000 2.487 146 V HA 0.545 4.664 4.120 -0.000 0.000 0.298 146 V C -0.108 175.769 176.094 -0.361 0.000 1.028 146 V CA -0.636 61.515 62.300 -0.248 0.000 0.860 146 V CB 1.452 33.081 31.823 -0.322 0.000 0.991 146 V HN 0.649 nan 8.190 nan 0.000 0.427 147 R N 2.676 122.880 120.500 -0.493 0.000 2.404 147 R HA 0.639 4.978 4.340 -0.000 0.000 0.291 147 R C -1.085 174.633 176.300 -0.970 0.000 1.025 147 R CA -0.580 55.061 56.100 -0.766 0.000 0.991 147 R CB 2.085 31.761 30.300 -1.041 0.000 1.053 147 R HN 0.491 nan 8.270 nan 0.000 0.479 148 V N 3.188 122.595 119.914 -0.845 0.000 2.370 148 V HA 0.154 4.274 4.120 -0.000 0.000 0.283 148 V C 0.166 175.937 176.094 -0.539 0.000 1.023 148 V CA -0.442 61.470 62.300 -0.646 0.000 0.857 148 V CB 1.211 32.795 31.823 -0.399 0.000 0.985 148 V HN 0.875 nan 8.190 nan 0.000 0.443 149 W N 1.031 122.287 121.300 -0.074 0.000 2.704 149 W HA 0.211 4.870 4.660 -0.000 0.000 0.266 149 W C 0.679 177.200 176.519 0.003 0.000 1.266 149 W CA -0.292 57.035 57.345 -0.029 0.000 1.377 149 W CB 0.572 30.014 29.460 -0.029 0.000 1.082 149 W HN 0.472 nan 8.180 nan 0.000 0.608 150 D N 0.115 120.638 120.400 0.204 0.000 2.381 150 D HA 0.162 4.802 4.640 -0.000 0.000 0.235 150 D C -0.290 176.103 176.300 0.156 0.000 1.068 150 D CA -0.245 53.860 54.000 0.175 0.000 0.832 150 D CB 1.189 42.097 40.800 0.180 0.000 1.101 150 D HN -0.352 nan 8.370 nan 0.000 0.515 151 T N 2.172 116.776 114.554 0.083 0.000 2.928 151 T HA 0.565 4.915 4.350 -0.000 0.000 0.305 151 T C 0.408 175.097 174.700 -0.017 0.000 1.035 151 T CA 0.343 62.436 62.100 -0.011 0.000 1.145 151 T CB 0.750 69.595 68.868 -0.039 0.000 0.963 151 T HN 0.571 nan 8.240 nan 0.000 0.545 152 G N 1.637 110.383 108.800 -0.090 0.000 2.342 152 G HA2 0.459 4.419 3.960 -0.000 0.000 0.297 152 G HA3 0.459 4.419 3.960 -0.000 0.000 0.297 152 G C -1.711 173.122 174.900 -0.112 0.000 1.313 152 G CA -1.000 44.015 45.100 -0.142 0.000 0.830 152 G HN 0.690 nan 8.290 nan 0.000 0.506 153 I N 0.627 121.110 120.570 -0.145 0.000 2.336 153 I HA 0.495 4.664 4.170 -0.000 0.000 0.292 153 I C -1.057 174.967 176.117 -0.155 0.000 0.991 153 I CA -0.594 60.709 61.300 0.004 0.000 1.227 153 I CB 1.322 39.351 38.000 0.048 0.000 1.366 153 I HN 0.387 nan 8.210 nan 0.000 0.466 154 Y N 5.498 125.881 120.300 0.138 0.000 2.442 154 Y HA 0.398 4.948 4.550 -0.000 0.000 0.344 154 Y C -0.361 175.638 175.900 0.164 0.000 0.976 154 Y CA -0.969 57.234 58.100 0.172 0.000 1.040 154 Y CB 1.915 40.518 38.460 0.238 0.000 1.228 154 Y HN 0.350 nan 8.280 nan 0.000 0.451 155 L N 4.617 126.017 121.223 0.296 0.000 2.360 155 L HA 0.442 4.782 4.340 -0.000 0.000 0.276 155 L C -1.342 175.661 176.870 0.222 0.000 1.121 155 L CA -0.181 54.794 54.840 0.225 0.000 0.845 155 L CB 0.161 42.339 42.059 0.199 0.000 1.143 155 L HN 0.554 nan 8.230 nan 0.000 0.452 156 L N 7.364 128.679 121.223 0.153 0.000 2.356 156 L HA 0.571 4.911 4.340 -0.000 0.000 0.277 156 L C -1.162 175.697 176.870 -0.018 0.000 0.996 156 L CA -0.464 54.315 54.840 -0.102 0.000 0.822 156 L CB 1.279 43.345 42.059 0.011 0.000 1.256 156 L HN 0.637 nan 8.230 nan 0.000 0.413 157 Y N 1.774 121.985 120.300 -0.148 0.000 2.512 157 Y HA 0.849 5.399 4.550 -0.000 0.000 0.348 157 Y C -0.627 175.177 175.900 -0.160 0.000 0.990 157 Y CA -1.215 56.782 58.100 -0.171 0.000 1.033 157 Y CB 1.900 40.339 38.460 -0.036 0.000 1.259 157 Y HN 0.585 nan 8.280 nan 0.000 0.461 158 S N 2.352 117.992 115.700 -0.100 0.000 2.614 158 S HA 0.417 4.887 4.470 -0.000 0.000 0.275 158 S C -1.793 172.643 174.600 -0.273 0.000 1.161 158 S CA -0.533 57.580 58.200 -0.146 0.000 0.969 158 S CB 1.527 64.702 63.200 -0.041 0.000 1.059 158 S HN 0.916 nan 8.310 nan 0.000 0.482 159 Q N 3.450 123.016 119.800 -0.389 0.000 2.356 159 Q HA 0.761 5.101 4.340 -0.000 0.000 0.270 159 Q C -1.836 173.976 176.000 -0.313 0.000 1.058 159 Q CA -0.742 54.824 55.803 -0.394 0.000 0.802 159 Q CB 1.972 30.281 28.738 -0.715 0.000 1.303 159 Q HN 0.590 nan 8.270 nan 0.000 0.444 160 V N 3.847 123.642 119.914 -0.198 0.000 2.588 160 V HA 0.400 4.519 4.120 -0.000 0.000 0.304 160 V C -1.042 174.803 176.094 -0.415 0.000 1.042 160 V CA -0.906 61.176 62.300 -0.363 0.000 0.877 160 V CB 1.693 33.192 31.823 -0.540 0.000 0.996 160 V HN 0.721 nan 8.190 nan 0.000 0.425 161 L N 5.512 126.506 121.223 -0.381 0.000 2.257 161 L HA 0.654 4.994 4.340 -0.000 0.000 0.290 161 L C -1.037 175.664 176.870 -0.282 0.000 1.044 161 L CA 0.259 54.989 54.840 -0.185 0.000 0.810 161 L CB 0.210 42.253 42.059 -0.027 0.000 1.193 161 L HN 0.427 nan 8.230 nan 0.000 0.425 162 F N 3.302 123.281 119.950 0.048 0.000 2.422 162 F HA 0.548 5.075 4.527 -0.000 0.000 0.333 162 F C 1.503 177.299 175.800 -0.007 0.000 1.095 162 F CA 0.284 58.293 58.000 0.014 0.000 1.038 162 F CB 1.248 40.248 39.000 0.001 0.000 1.156 162 F HN 0.661 nan 8.300 nan 0.000 0.483 163 H N -0.598 118.547 119.070 0.124 0.000 2.893 163 H HA 0.246 4.802 4.556 -0.000 0.000 0.270 163 H C -0.118 175.140 175.328 -0.115 0.000 1.095 163 H CA -0.403 55.595 56.048 -0.083 0.000 1.186 163 H CB -0.238 29.482 29.762 -0.070 0.000 1.562 163 H HN 0.483 nan 8.280 nan 0.000 0.536 164 D N 0.694 121.089 120.400 -0.008 0.000 2.424 164 D HA 0.193 4.832 4.640 -0.000 0.000 0.244 164 D C 0.200 176.456 176.300 -0.074 0.000 1.134 164 D CA 0.282 54.262 54.000 -0.034 0.000 0.881 164 D CB 2.148 42.945 40.800 -0.005 0.000 1.191 164 D HN 0.331 nan 8.370 nan 0.000 0.445 165 V N 2.989 122.860 119.914 -0.072 0.000 2.732 165 V HA 0.122 4.241 4.120 -0.000 0.000 0.297 165 V C 1.087 177.150 176.094 -0.053 0.000 1.060 165 V CA 0.654 62.913 62.300 -0.067 0.000 1.038 165 V CB 1.111 32.900 31.823 -0.057 0.000 1.003 165 V HN 0.966 nan 8.190 nan 0.000 0.481 166 T N 2.426 116.952 114.554 -0.047 0.000 13.275 166 T HA -0.311 4.039 4.350 -0.000 0.000 0.419 166 T C 0.203 174.873 174.700 -0.050 0.000 1.444 166 T CA 2.206 64.282 62.100 -0.041 0.000 2.363 166 T CB -1.787 67.061 68.868 -0.034 0.000 2.804 166 T HN 1.630 nan 8.240 nan 0.000 0.610 167 F N 2.586 122.500 119.950 -0.060 0.000 2.370 167 F HA 0.622 5.149 4.527 -0.000 0.000 0.324 167 F C 1.108 176.848 175.800 -0.100 0.000 1.116 167 F CA -0.243 57.716 58.000 -0.068 0.000 1.123 167 F CB 0.029 38.991 39.000 -0.063 0.000 1.238 167 F HN 0.257 nan 8.300 nan 0.000 0.536 168 T N 4.950 119.445 114.554 -0.098 0.000 2.867 168 T HA 0.425 4.774 4.350 -0.000 0.000 0.297 168 T C 0.080 174.660 174.700 -0.201 0.000 0.989 168 T CA 0.291 62.313 62.100 -0.129 0.000 1.159 168 T CB -0.071 68.742 68.868 -0.092 0.000 0.928 168 T HN 0.520 nan 8.240 nan 0.000 0.538 169 M N 2.381 121.780 119.600 -0.336 0.000 2.664 169 M HA 0.763 5.243 4.480 -0.000 0.000 0.314 169 M C 0.450 176.385 176.300 -0.609 0.000 1.200 169 M CA -0.741 54.194 55.300 -0.609 0.000 0.916 169 M CB 1.845 33.761 32.600 -1.141 0.000 1.717 169 M HN 0.849 nan 8.290 nan 0.000 0.470 170 G N 1.499 109.983 108.800 -0.528 0.000 2.377 170 G HA2 0.453 4.413 3.960 -0.000 0.000 0.297 170 G HA3 0.453 4.413 3.960 -0.000 0.000 0.297 170 G C -2.024 172.937 174.900 0.103 0.000 1.547 170 G CA -0.681 44.331 45.100 -0.146 0.000 0.833 170 G HN 0.720 nan 8.290 nan 0.000 0.583 171 Q N -0.129 119.782 119.800 0.186 0.000 2.301 171 Q HA 0.761 5.101 4.340 -0.000 0.000 0.267 171 Q C -1.286 174.711 176.000 -0.004 0.000 1.035 171 Q CA -0.962 54.915 55.803 0.122 0.000 0.856 171 Q CB 2.433 31.251 28.738 0.134 0.000 1.337 171 Q HN 0.651 nan 8.270 nan 0.000 0.450 172 V N 1.534 121.405 119.914 -0.071 0.000 2.487 172 V HA 0.395 4.515 4.120 -0.000 0.000 0.298 172 V C -0.418 175.511 176.094 -0.274 0.000 1.028 172 V CA -0.863 61.340 62.300 -0.162 0.000 0.860 172 V CB 1.741 33.499 31.823 -0.108 0.000 0.991 172 V HN 0.648 nan 8.190 nan 0.000 0.427 173 V N 3.945 123.548 119.914 -0.518 0.000 2.370 173 V HA 0.658 4.778 4.120 -0.000 0.000 0.283 173 V C 0.095 175.868 176.094 -0.535 0.000 1.023 173 V CA 0.003 61.919 62.300 -0.641 0.000 0.857 173 V CB 1.612 32.689 31.823 -1.242 0.000 0.985 173 V HN 0.970 nan 8.190 nan 0.000 0.443 174 S N 4.075 119.565 115.700 -0.350 0.000 2.599 174 S HA 0.785 5.255 4.470 -0.000 0.000 0.287 174 S C -0.580 173.892 174.600 -0.215 0.000 1.105 174 S CA -1.047 56.995 58.200 -0.262 0.000 0.899 174 S CB 2.244 65.338 63.200 -0.177 0.000 1.100 174 S HN 0.894 nan 8.310 nan 0.000 0.482 175 R N 0.523 120.916 120.500 -0.178 0.000 2.562 175 R HA 0.659 4.999 4.340 -0.000 0.000 0.298 175 R C -1.370 174.869 176.300 -0.103 0.000 0.961 175 R CA -0.695 55.325 56.100 -0.133 0.000 0.881 175 R CB 1.070 31.303 30.300 -0.111 0.000 1.159 175 R HN 0.624 nan 8.270 nan 0.000 0.450 176 E N 2.270 122.414 120.200 -0.094 0.000 2.218 176 E HA 0.474 4.823 4.350 -0.000 0.000 0.263 176 E C -0.665 175.890 176.600 -0.075 0.000 0.879 176 E CA -1.179 55.174 56.400 -0.077 0.000 0.762 176 E CB 2.225 31.885 29.700 -0.068 0.000 1.166 176 E HN 0.835 nan 8.360 nan 0.000 0.415 177 G N 0.907 109.663 108.800 -0.073 0.000 3.257 177 G HA2 0.427 4.387 3.960 -0.000 0.000 0.205 177 G HA3 0.427 4.387 3.960 -0.000 0.000 0.205 177 G C -0.435 174.434 174.900 -0.052 0.000 1.234 177 G CA -0.467 44.592 45.100 -0.068 0.000 0.918 177 G HN 0.555 nan 8.290 nan 0.000 0.602 178 Q N -0.357 119.414 119.800 -0.048 0.000 2.430 178 Q HA 0.415 4.755 4.340 -0.000 0.000 0.263 178 Q C 1.464 177.443 176.000 -0.036 0.000 1.319 178 Q CA 1.208 56.993 55.803 -0.029 0.000 0.926 178 Q CB -1.272 27.455 28.738 -0.019 0.000 1.522 178 Q HN 2.658 nan 8.270 nan 0.000 0.506 179 G N -1.002 107.781 108.800 -0.028 0.000 2.234 179 G HA2 0.067 4.027 3.960 -0.000 0.000 0.260 179 G HA3 0.067 4.027 3.960 -0.000 0.000 0.260 179 G C 0.511 175.393 174.900 -0.030 0.000 0.987 179 G CA 1.005 46.091 45.100 -0.025 0.000 0.625 179 G HN 1.905 nan 8.290 nan 0.000 0.532 180 R N -0.488 119.987 120.500 -0.042 0.000 2.837 180 R HA 0.969 5.309 4.340 -0.000 0.000 0.271 180 R C -0.147 176.124 176.300 -0.049 0.000 0.993 180 R CA 0.167 56.242 56.100 -0.041 0.000 0.931 180 R CB 0.958 31.233 30.300 -0.041 0.000 1.206 180 R HN 1.216 nan 8.270 nan 0.000 0.474 181 R N 0.983 121.456 120.500 -0.044 0.000 2.534 181 R HA 0.582 4.922 4.340 -0.000 0.000 0.301 181 R C -1.127 175.142 176.300 -0.051 0.000 0.961 181 R CA -0.369 55.700 56.100 -0.052 0.000 0.871 181 R CB 1.859 32.131 30.300 -0.048 0.000 1.170 181 R HN 0.819 nan 8.270 nan 0.000 0.446 182 E N 2.858 123.019 120.200 -0.066 0.000 2.278 182 E HA 0.220 4.570 4.350 -0.000 0.000 0.272 182 E C -1.284 175.257 176.600 -0.098 0.000 0.890 182 E CA -0.732 55.631 56.400 -0.061 0.000 0.770 182 E CB 2.100 31.773 29.700 -0.045 0.000 1.212 182 E HN 0.671 nan 8.360 nan 0.000 0.415 183 T N 4.798 119.299 114.554 -0.088 0.000 2.901 183 T HA 0.162 4.511 4.350 -0.000 0.000 0.301 183 T C 1.303 175.910 174.700 -0.155 0.000 1.012 183 T CA -0.013 62.008 62.100 -0.131 0.000 1.135 183 T CB 0.641 69.457 68.868 -0.087 0.000 0.936 183 T HN 0.463 nan 8.240 nan 0.000 0.539 184 L N 1.921 122.962 121.223 -0.304 0.000 2.185 184 L HA 0.365 4.704 4.340 -0.000 0.000 0.198 184 L C 0.297 177.132 176.870 -0.059 0.000 1.079 184 L CA 0.573 55.140 54.840 -0.455 0.000 0.780 184 L CB 0.018 41.488 42.059 -0.982 0.000 0.955 184 L HN 0.709 nan 8.230 nan 0.000 0.462 185 F N -1.087 118.754 119.950 -0.182 0.000 2.741 185 F HA 0.627 5.154 4.527 -0.000 0.000 0.313 185 F C -0.735 175.041 175.800 -0.039 0.000 1.153 185 F CA -1.489 56.498 58.000 -0.020 0.000 0.931 185 F CB 1.193 40.246 39.000 0.089 0.000 1.335 185 F HN -0.126 nan 8.300 nan 0.000 0.460 186 R N 1.081 121.705 120.500 0.207 0.000 2.808 186 R HA 0.821 5.160 4.340 -0.000 0.000 0.272 186 R C -2.163 174.252 176.300 0.191 0.000 0.995 186 R CA -0.674 55.483 56.100 0.096 0.000 0.917 186 R CB 1.637 31.949 30.300 0.020 0.000 1.217 186 R HN 1.051 nan 8.270 nan 0.000 0.471 187 c N 3.260 121.947 118.600 0.145 0.000 2.417 187 c HA 0.757 5.326 4.570 -0.000 0.000 0.324 187 c C -0.660 173.476 174.090 0.076 0.000 1.240 187 c CA -0.560 55.852 56.329 0.138 0.000 1.632 187 c CB 0.172 42.785 42.510 0.172 0.000 2.241 187 c HN 0.785 nan 8.230 nan 0.000 0.499 188 I N 5.715 126.315 120.570 0.049 0.000 2.582 188 I HA 0.618 4.787 4.170 -0.000 0.000 0.292 188 I C -0.426 175.679 176.117 -0.021 0.000 1.066 188 I CA -0.557 60.736 61.300 -0.011 0.000 1.053 188 I CB 1.594 39.588 38.000 -0.010 0.000 1.241 188 I HN 0.468 nan 8.210 nan 0.000 0.421 189 R N 3.488 123.937 120.500 -0.085 0.000 2.515 189 R HA 0.433 4.773 4.340 -0.000 0.000 0.291 189 R C -1.214 175.027 176.300 -0.099 0.000 1.046 189 R CA -0.725 55.336 56.100 -0.066 0.000 0.914 189 R CB 2.462 32.732 30.300 -0.050 0.000 1.191 189 R HN 0.590 nan 8.270 nan 0.000 0.435 190 S N 3.373 119.040 115.700 -0.056 0.000 2.564 190 S HA 0.359 4.828 4.470 -0.000 0.000 0.278 190 S C 0.391 174.963 174.600 -0.047 0.000 1.333 190 S CA -0.197 57.970 58.200 -0.055 0.000 1.048 190 S CB 0.542 63.724 63.200 -0.031 0.000 0.900 190 S HN 0.296 nan 8.310 nan 0.000 0.505 191 M N 3.040 122.606 119.600 -0.057 0.000 2.436 191 M HA 0.440 4.920 4.480 -0.000 0.000 0.331 191 M C -2.532 173.751 176.300 -0.027 0.000 1.135 191 M CA -2.980 52.294 55.300 -0.043 0.000 0.987 191 M CB 0.407 32.966 32.600 -0.068 0.000 1.687 191 M HN 0.241 nan 8.290 nan 0.000 0.445 192 P HA 0.095 nan 4.420 nan 0.000 0.268 192 P C 0.517 177.806 177.300 -0.018 0.000 1.208 192 P CA 0.054 63.151 63.100 -0.005 0.000 0.777 192 P CB 0.372 32.079 31.700 0.013 0.000 0.875 193 S N -0.606 115.087 115.700 -0.012 0.000 2.461 193 S HA -0.001 4.469 4.470 -0.000 0.000 0.228 193 S C 1.040 175.632 174.600 -0.013 0.000 1.005 193 S CA 0.618 58.809 58.200 -0.015 0.000 0.942 193 S CB -1.489 61.705 63.200 -0.011 0.000 0.776 193 S HN 0.682 nan 8.310 nan 0.000 0.514 199 Y N 0.509 120.844 120.300 0.059 0.000 2.433 199 Y HA 0.737 5.287 4.550 -0.000 0.000 0.337 199 Y C -0.555 175.399 175.900 0.089 0.000 1.026 199 Y CA -1.050 57.097 58.100 0.078 0.000 1.037 199 Y CB 1.841 40.339 38.460 0.063 0.000 1.245 199 Y HN 0.210 nan 8.280 nan 0.000 0.443 200 N N 0.996 119.856 118.700 0.268 0.000 2.554 200 N HA 0.207 4.947 4.740 -0.000 0.000 0.271 200 N C -1.516 174.153 175.510 0.265 0.000 1.081 200 N CA -0.583 52.601 53.050 0.224 0.000 0.994 200 N CB 2.253 40.843 38.487 0.171 0.000 1.641 200 N HN 0.615 nan 8.380 nan 0.000 0.511 201 S N -0.051 115.774 115.700 0.208 0.000 2.586 201 S HA 0.531 5.001 4.470 -0.000 0.000 0.274 201 S C 0.013 174.751 174.600 0.230 0.000 1.281 201 S CA -0.543 57.772 58.200 0.192 0.000 1.035 201 S CB 1.428 64.713 63.200 0.142 0.000 0.962 201 S HN 0.564 nan 8.310 nan 0.000 0.512 202 c N 3.849 122.604 118.600 0.258 0.000 2.344 202 c HA 0.615 5.185 4.570 -0.000 0.000 0.326 202 c C -1.089 173.132 174.090 0.217 0.000 1.201 202 c CA -0.636 55.851 56.329 0.263 0.000 1.410 202 c CB -0.737 41.998 42.510 0.374 0.000 2.070 202 c HN 0.923 nan 8.230 nan 0.000 0.445 203 Y N 4.125 124.480 120.300 0.093 0.000 2.377 203 Y HA 0.713 5.263 4.550 -0.000 0.000 0.339 203 Y C 0.050 176.010 175.900 0.101 0.000 1.011 203 Y CA 0.218 58.364 58.100 0.076 0.000 1.093 203 Y CB 1.528 40.027 38.460 0.065 0.000 1.201 203 Y HN 0.642 nan 8.280 nan 0.000 0.455 204 S N 3.527 119.026 115.700 -0.336 0.000 2.607 204 S HA 0.946 5.415 4.470 -0.000 0.000 0.273 204 S C -1.759 172.452 174.600 -0.649 0.000 1.148 204 S CA 0.016 58.071 58.200 -0.242 0.000 0.833 204 S CB 1.260 64.506 63.200 0.076 0.000 1.130 204 S HN 1.320 nan 8.310 nan 0.000 0.470 205 A N 0.783 123.171 122.820 -0.720 0.000 2.597 205 A HA 0.911 5.231 4.320 -0.000 0.000 0.292 205 A C -0.231 176.996 177.584 -0.595 0.000 1.057 205 A CA -0.098 51.503 52.037 -0.726 0.000 0.674 205 A CB 0.813 19.707 19.000 -0.176 0.000 1.278 205 A HN 1.766 nan 8.150 nan 0.000 0.416 206 G N -1.107 107.459 108.800 -0.390 0.000 2.550 206 G HA2 0.629 4.589 3.960 -0.000 0.000 0.293 206 G HA3 0.629 4.589 3.960 -0.000 0.000 0.293 206 G C -1.865 172.831 174.900 -0.339 0.000 1.402 206 G CA -0.152 44.762 45.100 -0.311 0.000 0.784 206 G HN 1.374 nan 8.290 nan 0.000 0.482 207 V N 0.442 119.948 119.914 -0.680 0.000 2.398 207 V HA 0.765 4.885 4.120 -0.000 0.000 0.286 207 V C -1.033 174.605 176.094 -0.760 0.000 1.026 207 V CA -0.342 61.698 62.300 -0.433 0.000 0.868 207 V CB 0.643 32.343 31.823 -0.206 0.000 0.982 207 V HN 0.521 nan 8.190 nan 0.000 0.443 208 F N 1.852 121.901 119.950 0.165 0.000 2.601 208 F HA 0.445 4.972 4.527 -0.000 0.000 0.309 208 F C -0.162 175.789 175.800 0.251 0.000 1.089 208 F CA -0.915 57.203 58.000 0.196 0.000 0.940 208 F CB 1.598 40.710 39.000 0.187 0.000 1.273 208 F HN 0.531 nan 8.300 nan 0.000 0.450 209 H N 3.242 122.509 119.070 0.329 0.000 2.800 209 H HA 0.611 5.167 4.556 -0.000 0.000 0.291 209 H C -1.204 174.300 175.328 0.293 0.000 1.076 209 H CA 0.011 56.195 56.048 0.227 0.000 1.452 209 H CB 0.418 30.256 29.762 0.127 0.000 1.461 209 H HN 0.506 nan 8.280 nan 0.000 0.488 210 L N 5.702 126.892 121.223 -0.055 0.000 2.334 210 L HA 0.400 4.739 4.340 -0.000 0.000 0.273 210 L C -0.046 176.710 176.870 -0.190 0.000 1.013 210 L CA -0.884 53.976 54.840 0.034 0.000 0.816 210 L CB 1.773 43.847 42.059 0.025 0.000 1.278 210 L HN 0.681 nan 8.230 nan 0.000 0.431 211 H N 1.346 120.345 119.070 -0.119 0.000 2.469 211 H HA 0.213 4.768 4.556 -0.001 0.000 0.342 211 H C -0.716 174.594 175.328 -0.031 0.000 1.115 211 H CA -0.888 55.123 56.048 -0.063 0.000 1.204 211 H CB 2.027 31.797 29.762 0.013 0.000 1.492 211 H HN 0.575 nan 8.280 nan 0.000 0.499 212 Q N 0.842 120.711 119.800 0.115 0.000 2.333 212 Q HA 0.193 4.533 4.340 -0.000 0.000 0.299 212 Q C 0.741 176.808 176.000 0.112 0.000 1.067 212 Q CA 0.507 56.379 55.803 0.114 0.000 0.943 212 Q CB 0.510 29.348 28.738 0.166 0.000 1.233 212 Q HN 0.995 nan 8.270 nan 0.000 0.401 213 G N 1.695 110.544 108.800 0.082 0.000 2.241 213 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.244 213 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.244 213 G C -0.404 174.456 174.900 -0.067 0.000 0.998 213 G CA 0.061 45.194 45.100 0.054 0.000 0.621 213 G HN 0.737 nan 8.290 nan 0.000 0.519 214 D N 0.524 120.869 120.400 -0.093 0.000 2.423 214 D HA 0.438 5.078 4.640 -0.000 0.000 0.238 214 D C 0.816 176.993 176.300 -0.206 0.000 1.142 214 D CA 0.439 54.367 54.000 -0.120 0.000 0.884 214 D CB 0.660 41.404 40.800 -0.093 0.000 1.199 214 D HN 0.382 nan 8.370 nan 0.000 0.438 215 I N 3.075 123.548 120.570 -0.162 0.000 2.362 215 I HA 0.197 4.367 4.170 -0.000 0.000 0.289 215 I C -0.262 175.768 176.117 -0.145 0.000 0.994 215 I CA -0.824 60.373 61.300 -0.171 0.000 1.158 215 I CB 1.347 39.274 38.000 -0.122 0.000 1.315 215 I HN 0.033 nan 8.210 nan 0.000 0.451 216 I N 5.534 126.014 120.570 -0.150 0.000 2.331 216 I HA 0.302 4.472 4.170 -0.000 0.000 0.292 216 I C 0.500 176.561 176.117 -0.093 0.000 0.998 216 I CA -0.274 60.958 61.300 -0.114 0.000 1.267 216 I CB 1.178 39.156 38.000 -0.037 0.000 1.386 216 I HN 0.547 nan 8.210 nan 0.000 0.476 217 T N 3.236 117.726 114.554 -0.106 0.000 2.856 217 T HA 0.754 5.104 4.350 -0.000 0.000 0.283 217 T C -0.435 174.213 174.700 -0.087 0.000 1.008 217 T CA -0.756 61.305 62.100 -0.064 0.000 0.997 217 T CB 2.192 71.022 68.868 -0.064 0.000 0.992 217 T HN 0.194 nan 8.240 nan 0.000 0.454 218 V N 2.976 122.895 119.914 0.009 0.000 2.376 218 V HA 0.502 4.622 4.120 -0.000 0.000 0.287 218 V C -0.277 175.840 176.094 0.039 0.000 1.015 218 V CA -0.765 61.540 62.300 0.009 0.000 0.834 218 V CB 1.182 33.081 31.823 0.126 0.000 1.001 218 V HN 0.874 nan 8.190 nan 0.000 0.428 219 K N 4.681 125.073 120.400 -0.014 0.000 2.324 219 K HA 0.717 5.037 4.320 -0.000 0.000 0.253 219 K C -1.434 175.176 176.600 0.017 0.000 0.932 219 K CA -0.852 55.434 56.287 -0.003 0.000 0.799 219 K CB 2.805 35.291 32.500 -0.024 0.000 1.154 219 K HN 0.415 nan 8.250 nan 0.000 0.425 220 I N 4.159 124.753 120.570 0.039 0.000 2.330 220 I HA 0.189 4.358 4.170 -0.000 0.000 0.289 220 I C -1.902 174.236 176.117 0.035 0.000 1.001 220 I CA -2.203 59.144 61.300 0.078 0.000 1.193 220 I CB 1.427 39.523 38.000 0.160 0.000 1.345 220 I HN 0.382 nan 8.210 nan 0.000 0.461 221 P HA 0.184 nan 4.420 nan 0.000 0.237 221 P C -0.193 177.102 177.300 -0.009 0.000 1.723 221 P CA 0.165 63.261 63.100 -0.006 0.000 0.882 221 P CB -0.207 31.482 31.700 -0.018 0.000 1.810 222 R N -0.269 120.233 120.500 0.003 0.000 2.740 222 R HA 0.759 5.099 4.340 -0.000 0.000 0.273 222 R C -0.564 175.737 176.300 0.002 0.000 0.998 222 R CA -0.387 55.711 56.100 -0.002 0.000 0.900 222 R CB 0.702 31.000 30.300 -0.004 0.000 1.223 222 R HN 0.190 nan 8.270 nan 0.000 0.466 223 A N 1.618 124.435 122.820 -0.005 0.000 2.440 223 A HA 0.452 4.772 4.320 -0.000 0.000 0.251 223 A C 0.105 177.687 177.584 -0.004 0.000 1.089 223 A CA 0.037 52.069 52.037 -0.007 0.000 0.779 223 A CB -0.103 18.891 19.000 -0.010 0.000 1.022 223 A HN 1.146 nan 8.150 nan 0.000 0.492 224 N N -0.543 118.153 118.700 -0.008 0.000 2.686 224 N HA -0.190 4.550 4.740 -0.000 0.000 0.261 224 N C 0.225 175.737 175.510 0.002 0.000 1.001 224 N CA 1.062 54.107 53.050 -0.009 0.000 0.764 224 N CB -1.124 37.356 38.487 -0.011 0.000 0.898 224 N HN 1.083 nan 8.380 nan 0.000 0.544 225 A N 0.875 123.704 122.820 0.016 0.000 2.511 225 A HA 0.073 4.393 4.320 -0.000 0.000 0.242 225 A C 0.895 178.504 177.584 0.042 0.000 1.069 225 A CA 0.125 52.194 52.037 0.052 0.000 0.763 225 A CB 0.437 19.498 19.000 0.101 0.000 1.001 225 A HN 0.200 nan 8.150 nan 0.000 0.498 226 K N 3.433 123.868 120.400 0.059 0.000 2.127 226 K HA 0.258 4.577 4.320 -0.000 0.000 0.261 226 K C -0.851 175.771 176.600 0.037 0.000 1.129 226 K CA 0.328 56.634 56.287 0.033 0.000 0.993 226 K CB -0.168 32.344 32.500 0.021 0.000 1.410 226 K HN 0.567 nan 8.250 nan 0.000 0.380 227 L N 0.784 121.988 121.223 -0.031 0.000 2.331 227 L HA 0.287 4.627 4.340 -0.000 0.000 0.275 227 L C 0.659 177.468 176.870 -0.102 0.000 1.022 227 L CA -0.794 53.965 54.840 -0.134 0.000 0.812 227 L CB 1.700 43.639 42.059 -0.199 0.000 1.257 227 L HN 0.329 nan 8.230 nan 0.000 0.435 228 S N 1.253 116.889 115.700 -0.107 0.000 2.545 228 S HA 0.319 4.788 4.470 -0.000 0.000 0.275 228 S C 0.918 175.477 174.600 -0.068 0.000 1.299 228 S CA -0.616 57.558 58.200 -0.044 0.000 1.048 228 S CB 0.645 63.850 63.200 0.007 0.000 0.938 228 S HN 0.600 nan 8.310 nan 0.000 0.496 229 L N 3.668 124.862 121.223 -0.048 0.000 2.552 229 L HA 0.086 4.425 4.340 -0.000 0.000 0.227 229 L C 1.464 178.322 176.870 -0.021 0.000 1.146 229 L CA 0.107 54.912 54.840 -0.060 0.000 0.858 229 L CB -0.282 41.747 42.059 -0.050 0.000 0.969 229 L HN 0.660 nan 8.230 nan 0.000 0.451 230 S N 1.015 116.725 115.700 0.017 0.000 2.537 230 S HA 0.068 4.538 4.470 -0.000 0.000 0.286 230 S C -1.047 173.565 174.600 0.021 0.000 1.299 230 S CA -1.227 56.999 58.200 0.043 0.000 1.067 230 S CB 0.769 64.046 63.200 0.128 0.000 0.864 230 S HN 0.040 nan 8.310 nan 0.000 0.494 231 P HA -0.070 nan 4.420 nan 0.000 0.223 231 P C 0.303 177.598 177.300 -0.009 0.000 1.151 231 P CA 1.280 64.333 63.100 -0.078 0.000 0.787 231 P CB -0.179 31.398 31.700 -0.205 0.000 0.788 232 H N -1.317 117.898 119.070 0.242 0.000 2.535 232 H HA 0.175 4.731 4.556 -0.000 0.000 0.273 232 H C 2.176 177.730 175.328 0.376 0.000 0.983 232 H CA 1.280 57.483 56.048 0.257 0.000 1.238 232 H CB -0.428 29.421 29.762 0.145 0.000 1.412 232 H HN 0.209 nan 8.280 nan 0.000 0.562 233 G N -0.547 108.471 108.800 0.365 0.000 2.743 233 G HA2 0.031 3.990 3.960 -0.000 0.000 0.206 233 G HA3 0.031 3.990 3.960 -0.000 0.000 0.206 233 G C 0.268 175.218 174.900 0.084 0.000 1.115 233 G CA 0.062 45.307 45.100 0.243 0.000 0.782 233 G HN 0.191 nan 8.290 nan 0.000 0.524 234 T N 1.331 115.954 114.554 0.115 0.000 2.840 234 T HA 0.606 4.956 4.350 -0.000 0.000 0.287 234 T C -1.272 173.582 174.700 0.257 0.000 0.991 234 T CA -0.377 61.725 62.100 0.003 0.000 0.964 234 T CB 1.286 70.131 68.868 -0.038 0.000 0.954 234 T HN 0.324 nan 8.240 nan 0.000 0.438 235 F N 1.756 121.857 119.950 0.251 0.000 2.741 235 F HA 0.889 5.416 4.527 -0.001 0.000 0.313 235 F C -2.345 173.374 175.800 -0.134 0.000 1.153 235 F CA -1.730 56.354 58.000 0.141 0.000 0.931 235 F CB 1.157 40.197 39.000 0.068 0.000 1.335 235 F HN 0.430 nan 8.300 nan 0.000 0.460 236 L N 1.249 122.307 121.223 -0.276 0.000 2.493 236 L HA 0.969 5.308 4.340 -0.000 0.000 0.265 236 L C -0.742 175.700 176.870 -0.712 0.000 0.954 236 L CA -0.100 54.337 54.840 -0.672 0.000 0.844 236 L CB 1.951 43.201 42.059 -1.349 0.000 1.302 236 L HN 1.238 nan 8.230 nan 0.000 0.405 237 G N 2.470 110.576 108.800 -1.157 0.000 2.684 237 G HA2 0.726 4.685 3.960 -0.000 0.000 0.290 237 G HA3 0.726 4.685 3.960 -0.000 0.000 0.290 237 G C -2.111 172.143 174.900 -1.076 0.000 1.425 237 G CA -0.478 43.977 45.100 -1.074 0.000 0.822 237 G HN 0.313 nan 8.290 nan 0.000 0.482 238 F N -0.603 119.179 119.950 -0.279 0.000 2.578 238 F HA 0.650 5.177 4.527 -0.000 0.000 0.311 238 F C -0.246 175.675 175.800 0.202 0.000 1.094 238 F CA -0.932 57.066 58.000 -0.003 0.000 0.923 238 F CB 2.875 41.851 39.000 -0.040 0.000 1.230 238 F HN 0.303 nan 8.300 nan 0.000 0.450 239 V N 2.452 122.640 119.914 0.457 0.000 2.524 239 V HA 0.323 4.443 4.120 -0.000 0.000 0.297 239 V C -0.343 175.959 176.094 0.347 0.000 1.035 239 V CA -1.285 61.243 62.300 0.380 0.000 0.867 239 V CB 1.791 33.784 31.823 0.282 0.000 1.004 239 V HN 0.676 nan 8.190 nan 0.000 0.426 240 K N 4.671 125.208 120.400 0.229 0.000 2.379 240 K HA 0.500 4.820 4.320 -0.000 0.000 0.284 240 K C -0.696 175.882 176.600 -0.038 0.000 1.044 240 K CA -0.148 56.022 56.287 -0.194 0.000 0.974 240 K CB 0.498 32.819 32.500 -0.298 0.000 0.962 240 K HN 0.580 nan 8.250 nan 0.000 0.474 241 L N 0.000 121.149 121.223 -0.123 0.000 2.949 241 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 241 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 241 L CB 0.000 42.086 42.059 0.045 0.000 0.961 241 L HN 0.000 nan 8.230 nan 0.000 0.502