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 3pak_1_A DATA FIRST_RESID 84 DATA SEQUENCE DEELQTELYE IKHQILQTMG VLSLQGSMLS VGDKVFSTNG QSVNFDTIKE DATA SEQUENCE McTRAGGNIA VPRTPEENEA IASIAKKYNN YVYLGMIEDQ TPGDFHYLDG DATA SEQUENCE ASVSYTNWYP GEPRGQGKEK cVEMYTDGTW NDRGcLQYRL AVcEF 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 84 D HA 0.000 nan 4.640 nan 0.000 0.175 84 D C 0.000 176.303 176.300 0.005 0.000 2.045 84 D CA 0.000 54.003 54.000 0.005 0.000 0.868 84 D CB 0.000 40.804 40.800 0.006 0.000 0.688 85 E N 0.952 121.153 120.200 0.002 0.000 2.204 85 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 85 E C 1.140 177.742 176.600 0.003 0.000 0.989 85 E CA 1.250 57.649 56.400 -0.001 0.000 0.824 85 E CB 0.343 30.039 29.700 -0.005 0.000 0.756 85 E HN 0.671 nan 8.360 nan 0.000 0.477 86 E N 0.076 120.280 120.200 0.007 0.000 2.216 86 E HA -0.093 4.257 4.350 -0.000 0.000 0.192 86 E C 2.152 178.764 176.600 0.020 0.000 0.988 86 E CA 0.142 56.550 56.400 0.012 0.000 0.834 86 E CB -0.007 29.700 29.700 0.011 0.000 0.772 86 E HN 0.195 nan 8.360 nan 0.000 0.479 87 L N 1.207 122.441 121.223 0.018 0.000 2.093 87 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 87 L C 2.306 179.195 176.870 0.032 0.000 1.085 87 L CA 1.823 56.676 54.840 0.022 0.000 0.755 87 L CB -0.675 41.393 42.059 0.016 0.000 0.904 87 L HN 0.234 nan 8.230 nan 0.000 0.435 88 Q N -0.337 119.480 119.800 0.029 0.000 2.046 88 Q HA -0.202 4.138 4.340 -0.000 0.000 0.200 88 Q C 2.232 178.272 176.000 0.068 0.000 0.975 88 Q CA 2.772 58.598 55.803 0.039 0.000 0.836 88 Q CB -0.543 28.206 28.738 0.018 0.000 0.896 88 Q HN 0.452 nan 8.270 nan 0.000 0.428 89 T N -0.649 113.936 114.554 0.053 0.000 2.821 89 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 89 T C 1.625 176.404 174.700 0.132 0.000 1.046 89 T CA 1.520 63.669 62.100 0.081 0.000 1.139 89 T CB -0.245 68.645 68.868 0.036 0.000 0.871 89 T HN 0.504 nan 8.240 nan 0.000 0.454 90 E N -0.146 120.104 120.200 0.084 0.000 2.077 90 E HA -0.057 4.293 4.350 -0.000 0.000 0.193 90 E C 2.216 178.861 176.600 0.074 0.000 0.989 90 E CA 0.887 57.329 56.400 0.071 0.000 0.800 90 E CB -0.154 29.571 29.700 0.042 0.000 0.746 90 E HN 0.510 nan 8.360 nan 0.000 0.452 91 L N 0.024 121.294 121.223 0.078 0.000 2.141 91 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 91 L C 2.437 179.359 176.870 0.086 0.000 1.094 91 L CA 0.977 55.856 54.840 0.065 0.000 0.763 91 L CB -0.497 41.597 42.059 0.058 0.000 0.908 91 L HN 0.292 nan 8.230 nan 0.000 0.437 92 Y N 1.158 121.468 120.300 0.016 0.000 2.145 92 Y HA -0.318 4.231 4.550 -0.000 0.000 0.286 92 Y C 2.617 178.548 175.900 0.052 0.000 1.145 92 Y CA 2.111 60.223 58.100 0.020 0.000 1.148 92 Y CB -0.176 38.286 38.460 0.004 0.000 0.981 92 Y HN 0.186 nan 8.280 nan 0.000 0.507 93 E N 0.098 120.321 120.200 0.037 0.000 2.077 93 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 93 E C 2.193 178.760 176.600 -0.055 0.000 0.989 93 E CA 1.729 58.119 56.400 -0.017 0.000 0.800 93 E CB -0.339 29.412 29.700 0.085 0.000 0.746 93 E HN 0.634 nan 8.360 nan 0.000 0.452 94 I N 0.828 121.381 120.570 -0.028 0.000 2.127 94 I HA -0.309 3.861 4.170 -0.000 0.000 0.241 94 I C 2.447 178.528 176.117 -0.059 0.000 1.075 94 I CA 1.387 62.665 61.300 -0.036 0.000 1.334 94 I CB -0.216 37.775 38.000 -0.015 0.000 1.040 94 I HN 0.068 nan 8.210 nan 0.000 0.405 95 K N -0.505 119.854 120.400 -0.067 0.000 2.097 95 K HA -0.247 4.073 4.320 -0.000 0.000 0.206 95 K C 2.145 178.699 176.600 -0.076 0.000 1.049 95 K CA 1.402 57.647 56.287 -0.070 0.000 0.933 95 K CB -0.407 32.056 32.500 -0.062 0.000 0.717 95 K HN 0.502 nan 8.250 nan 0.000 0.442 96 H N 1.122 120.017 119.070 -0.292 0.000 2.321 96 H HA -0.118 4.438 4.556 -0.000 0.000 0.300 96 H C 1.945 177.175 175.328 -0.162 0.000 1.087 96 H CA 1.440 57.316 56.048 -0.287 0.000 1.319 96 H CB 0.337 29.841 29.762 -0.431 0.000 1.379 96 H HN 0.256 nan 8.280 nan 0.000 0.501 97 Q N 0.300 119.975 119.800 -0.208 0.000 2.124 97 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 97 Q C 2.549 178.455 176.000 -0.157 0.000 0.977 97 Q CA 1.551 57.213 55.803 -0.234 0.000 0.850 97 Q CB 0.109 28.757 28.738 -0.149 0.000 0.901 97 Q HN 0.565 nan 8.270 nan 0.000 0.429 98 I N 0.612 121.119 120.570 -0.105 0.000 2.226 98 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 98 I C 2.369 178.442 176.117 -0.072 0.000 1.100 98 I CA 0.876 62.129 61.300 -0.078 0.000 1.374 98 I CB -0.222 37.743 38.000 -0.058 0.000 1.057 98 I HN 0.252 nan 8.210 nan 0.000 0.413 99 L N 0.456 121.643 121.223 -0.061 0.000 2.042 99 L HA -0.294 4.046 4.340 -0.000 0.000 0.210 99 L C 2.651 179.489 176.870 -0.053 0.000 1.076 99 L CA 1.666 56.486 54.840 -0.034 0.000 0.749 99 L CB -0.267 41.802 42.059 0.017 0.000 0.893 99 L HN 0.286 nan 8.230 nan 0.000 0.432 100 Q N -0.685 119.049 119.800 -0.110 0.000 2.050 100 Q HA -0.206 4.133 4.340 -0.000 0.000 0.202 100 Q C 2.153 178.100 176.000 -0.089 0.000 0.980 100 Q CA 2.441 58.170 55.803 -0.123 0.000 0.840 100 Q CB -0.412 28.189 28.738 -0.228 0.000 0.898 100 Q HN 0.733 nan 8.270 nan 0.000 0.424 101 T N -0.838 113.660 114.554 -0.094 0.000 2.746 101 T HA -0.116 4.233 4.350 -0.000 0.000 0.267 101 T C 1.902 176.564 174.700 -0.062 0.000 1.039 101 T CA 1.179 63.233 62.100 -0.076 0.000 1.142 101 T CB -0.217 68.603 68.868 -0.079 0.000 0.866 101 T HN 0.123 nan 8.240 nan 0.000 0.444 102 M N 1.022 120.587 119.600 -0.059 0.000 2.175 102 M HA 0.116 4.596 4.480 -0.000 0.000 0.264 102 M C 2.826 179.106 176.300 -0.033 0.000 1.063 102 M CA 1.573 56.844 55.300 -0.048 0.000 1.119 102 M CB -0.760 31.814 32.600 -0.043 0.000 1.377 102 M HN 0.531 nan 8.290 nan 0.000 0.415 103 G N -0.046 108.736 108.800 -0.031 0.000 2.402 103 G HA2 -0.125 3.834 3.960 -0.000 0.000 0.216 103 G HA3 -0.125 3.834 3.960 -0.000 0.000 0.216 103 G C 1.497 176.387 174.900 -0.018 0.000 1.162 103 G CA 0.630 45.719 45.100 -0.018 0.000 0.777 103 G HN 0.296 nan 8.290 nan 0.000 0.539 104 V N 0.947 120.845 119.914 -0.027 0.000 2.307 104 V HA -0.108 4.012 4.120 -0.000 0.000 0.245 104 V C 2.918 179.001 176.094 -0.019 0.000 1.045 104 V CA 1.409 63.695 62.300 -0.024 0.000 1.024 104 V CB -0.432 31.371 31.823 -0.033 0.000 0.651 104 V HN 0.336 nan 8.190 nan 0.000 0.449 105 L N -0.150 121.057 121.223 -0.026 0.000 2.083 105 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 105 L C 2.710 179.578 176.870 -0.004 0.000 1.083 105 L CA 1.878 56.705 54.840 -0.021 0.000 0.752 105 L CB -0.650 41.385 42.059 -0.039 0.000 0.899 105 L HN 0.394 nan 8.230 nan 0.000 0.433 106 S N 0.179 115.877 115.700 -0.003 0.000 2.355 106 S HA -0.176 4.294 4.470 -0.000 0.000 0.222 106 S C 1.958 176.566 174.600 0.014 0.000 1.031 106 S CA 1.173 59.379 58.200 0.011 0.000 0.993 106 S CB -0.236 62.969 63.200 0.009 0.000 0.859 106 S HN 0.290 nan 8.310 nan 0.000 0.453 107 L N 1.963 123.190 121.223 0.007 0.000 2.042 107 L HA -0.056 4.284 4.340 -0.000 0.000 0.210 107 L C 2.105 178.981 176.870 0.009 0.000 1.076 107 L CA 1.943 56.788 54.840 0.008 0.000 0.749 107 L CB -0.712 41.349 42.059 0.002 0.000 0.893 107 L HN 0.419 nan 8.230 nan 0.000 0.432 108 Q N -0.507 119.298 119.800 0.008 0.000 2.365 108 Q HA 0.202 4.542 4.340 -0.000 0.000 0.203 108 Q C 1.178 177.191 176.000 0.021 0.000 0.929 108 Q CA 0.497 56.306 55.803 0.010 0.000 0.948 108 Q CB 0.064 28.805 28.738 0.005 0.000 1.043 108 Q HN 0.684 nan 8.270 nan 0.000 0.505 109 G N 0.972 109.790 108.800 0.029 0.000 2.179 109 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.257 109 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.257 109 G C 0.789 175.728 174.900 0.065 0.000 1.010 109 G CA 0.605 45.734 45.100 0.048 0.000 0.736 109 G HN 0.383 nan 8.290 nan 0.000 0.513 110 S N -0.602 115.126 115.700 0.047 0.000 2.461 110 S HA 0.322 4.792 4.470 -0.000 0.000 0.228 110 S C 1.023 175.657 174.600 0.057 0.000 1.005 110 S CA 1.524 59.753 58.200 0.047 0.000 0.942 110 S CB -0.165 63.044 63.200 0.014 0.000 0.776 110 S HN 1.105 nan 8.310 nan 0.000 0.514 111 M N -0.767 118.869 119.600 0.060 0.000 2.682 111 M HA 0.572 5.052 4.480 -0.000 0.000 0.272 111 M C -2.185 174.173 176.300 0.097 0.000 1.232 111 M CA -0.786 54.563 55.300 0.082 0.000 0.849 111 M CB 1.504 34.126 32.600 0.035 0.000 1.695 111 M HN -0.194 nan 8.290 nan 0.000 0.481 112 L N 1.384 122.695 121.223 0.147 0.000 2.365 112 L HA 0.678 5.018 4.340 -0.000 0.000 0.273 112 L C -0.603 176.351 176.870 0.139 0.000 1.000 112 L CA -0.675 54.260 54.840 0.158 0.000 0.819 112 L CB 2.255 44.449 42.059 0.225 0.000 1.284 112 L HN 0.930 nan 8.230 nan 0.000 0.418 113 S N 2.226 117.977 115.700 0.086 0.000 2.454 113 S HA 0.729 5.199 4.470 -0.000 0.000 0.306 113 S C -0.895 173.734 174.600 0.047 0.000 1.100 113 S CA -0.464 57.753 58.200 0.028 0.000 1.087 113 S CB 1.285 64.489 63.200 0.005 0.000 1.019 113 S HN 0.293 nan 8.310 nan 0.000 0.480 114 V N 5.323 125.243 119.914 0.010 0.000 2.462 114 V HA 0.663 4.783 4.120 -0.000 0.000 0.288 114 V C 0.996 177.079 176.094 -0.018 0.000 1.020 114 V CA 0.210 62.535 62.300 0.041 0.000 0.857 114 V CB 0.426 32.342 31.823 0.155 0.000 1.013 114 V HN 1.307 nan 8.190 nan 0.000 0.431 115 G N 5.099 113.893 108.800 -0.011 0.000 2.591 115 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.298 115 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.298 115 G C 0.320 175.194 174.900 -0.043 0.000 1.195 115 G CA 0.771 45.856 45.100 -0.024 0.000 0.989 115 G HN 0.625 nan 8.290 nan 0.000 0.551 116 D N 1.268 121.634 120.400 -0.057 0.000 2.340 116 D HA 0.232 4.872 4.640 -0.000 0.000 0.217 116 D C 0.928 177.166 176.300 -0.103 0.000 1.081 116 D CA 0.503 54.465 54.000 -0.064 0.000 0.842 116 D CB 0.364 41.134 40.800 -0.051 0.000 0.934 116 D HN 0.478 nan 8.370 nan 0.000 0.511 117 K N 0.616 120.918 120.400 -0.163 0.000 2.182 117 K HA 0.473 4.793 4.320 -0.000 0.000 0.262 117 K C -1.085 175.283 176.600 -0.386 0.000 0.957 117 K CA -0.555 55.550 56.287 -0.303 0.000 0.842 117 K CB 1.735 33.973 32.500 -0.437 0.000 1.099 117 K HN -0.295 nan 8.250 nan 0.000 0.438 118 V N 5.458 125.169 119.914 -0.339 0.000 2.448 118 V HA 0.440 4.560 4.120 -0.000 0.000 0.295 118 V C -0.935 175.045 176.094 -0.190 0.000 1.025 118 V CA -0.660 61.523 62.300 -0.196 0.000 0.859 118 V CB 1.004 32.820 31.823 -0.012 0.000 0.988 118 V HN 0.636 nan 8.190 nan 0.000 0.431 119 F N 2.771 122.797 119.950 0.126 0.000 2.480 119 F HA 0.754 5.281 4.527 -0.000 0.000 0.329 119 F C 0.493 176.375 175.800 0.138 0.000 1.091 119 F CA -0.256 57.814 58.000 0.117 0.000 0.972 119 F CB 2.160 41.195 39.000 0.059 0.000 1.150 119 F HN 0.483 nan 8.300 nan 0.000 0.467 120 S N 1.229 117.147 115.700 0.363 0.000 2.565 120 S HA 0.643 5.113 4.470 -0.000 0.000 0.269 120 S C -1.197 173.501 174.600 0.162 0.000 1.153 120 S CA -0.474 57.870 58.200 0.240 0.000 0.835 120 S CB 2.002 65.340 63.200 0.230 0.000 1.122 120 S HN 0.744 nan 8.310 nan 0.000 0.462 121 T N 1.154 115.748 114.554 0.065 0.000 2.896 121 T HA 0.499 4.849 4.350 -0.000 0.000 0.297 121 T C 0.066 174.739 174.700 -0.044 0.000 1.108 121 T CA -0.537 61.537 62.100 -0.044 0.000 1.004 121 T CB 0.985 69.710 68.868 -0.238 0.000 1.159 121 T HN 0.727 nan 8.240 nan 0.000 0.499 122 N N 1.211 119.873 118.700 -0.063 0.000 2.280 122 N HA 0.265 5.005 4.740 -0.000 0.000 0.192 122 N C 1.396 176.872 175.510 -0.056 0.000 1.109 122 N CA 0.695 53.728 53.050 -0.029 0.000 0.855 122 N CB 0.122 38.602 38.487 -0.011 0.000 0.974 122 N HN 1.096 nan 8.380 nan 0.000 0.482 123 G N -0.820 107.860 108.800 -0.200 0.000 2.179 123 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.260 123 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.260 123 G C -0.282 174.555 174.900 -0.105 0.000 0.977 123 G CA 0.135 45.101 45.100 -0.223 0.000 0.641 123 G HN 0.380 nan 8.290 nan 0.000 0.533 124 Q N 0.357 120.101 119.800 -0.093 0.000 2.299 124 Q HA 0.611 4.951 4.340 -0.000 0.000 0.246 124 Q C -0.224 175.737 176.000 -0.065 0.000 0.935 124 Q CA 0.066 55.832 55.803 -0.062 0.000 0.887 124 Q CB 1.565 30.269 28.738 -0.056 0.000 1.223 124 Q HN 0.222 nan 8.270 nan 0.000 0.439 125 S N 1.325 116.993 115.700 -0.053 0.000 2.594 125 S HA 0.561 5.031 4.470 -0.000 0.000 0.322 125 S C -0.135 174.426 174.600 -0.065 0.000 1.085 125 S CA -0.604 57.582 58.200 -0.023 0.000 1.116 125 S CB 0.576 63.784 63.200 0.014 0.000 0.979 125 S HN 0.440 nan 8.310 nan 0.000 0.465 126 V N 1.173 121.093 119.914 0.009 0.000 3.156 126 V HA 0.742 4.862 4.120 -0.000 0.000 0.310 126 V C -0.475 175.786 176.094 0.278 0.000 1.234 126 V CA -1.621 60.684 62.300 0.008 0.000 1.065 126 V CB 1.352 33.146 31.823 -0.047 0.000 1.088 126 V HN 0.689 nan 8.190 nan 0.000 0.451 127 N N -0.419 118.489 118.700 0.347 0.000 2.347 127 N HA 0.212 4.952 4.740 -0.000 0.000 0.253 127 N C 0.530 176.218 175.510 0.297 0.000 1.274 127 N CA 0.022 53.339 53.050 0.445 0.000 0.941 127 N CB 0.110 38.816 38.487 0.365 0.000 1.200 127 N HN 0.801 nan 8.380 nan 0.000 0.514 128 F N 0.044 119.976 119.950 -0.030 0.000 2.063 128 F HA -0.271 4.256 4.527 -0.000 0.000 0.298 128 F C 1.483 177.223 175.800 -0.100 0.000 1.109 128 F CA 2.029 59.870 58.000 -0.265 0.000 1.212 128 F CB -0.221 38.410 39.000 -0.615 0.000 0.973 128 F HN 0.442 nan 8.300 nan 0.000 0.480 129 D N -0.537 119.886 120.400 0.039 0.000 2.149 129 D HA -0.152 4.488 4.640 -0.000 0.000 0.198 129 D C 2.300 178.541 176.300 -0.098 0.000 0.990 129 D CA 1.941 55.915 54.000 -0.043 0.000 0.839 129 D CB -0.719 40.121 40.800 0.068 0.000 0.948 129 D HN 0.322 nan 8.370 nan 0.000 0.460 130 T N 0.755 115.286 114.554 -0.037 0.000 2.821 130 T HA -0.026 4.324 4.350 -0.000 0.000 0.267 130 T C 2.208 176.860 174.700 -0.080 0.000 1.046 130 T CA 0.433 62.511 62.100 -0.038 0.000 1.139 130 T CB -0.062 68.806 68.868 0.000 0.000 0.871 130 T HN 0.170 nan 8.240 nan 0.000 0.454 131 I N 0.847 121.350 120.570 -0.111 0.000 2.179 131 I HA -0.181 3.989 4.170 -0.000 0.000 0.242 131 I C 2.560 178.554 176.117 -0.205 0.000 1.088 131 I CA 1.329 62.548 61.300 -0.135 0.000 1.357 131 I CB -0.334 37.594 38.000 -0.120 0.000 1.051 131 I HN 0.186 nan 8.210 nan 0.000 0.409 132 K N 0.341 120.538 120.400 -0.338 0.000 2.074 132 K HA -0.252 4.068 4.320 -0.000 0.000 0.209 132 K C 2.166 178.663 176.600 -0.173 0.000 1.048 132 K CA 1.456 57.559 56.287 -0.308 0.000 0.926 132 K CB -0.246 32.023 32.500 -0.385 0.000 0.713 132 K HN 0.257 nan 8.250 nan 0.000 0.444 133 E N 1.267 121.387 120.200 -0.133 0.000 2.051 133 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 133 E C 1.960 178.524 176.600 -0.060 0.000 0.991 133 E CA 1.409 57.762 56.400 -0.078 0.000 0.799 133 E CB -0.030 29.636 29.700 -0.056 0.000 0.748 133 E HN 0.306 nan 8.360 nan 0.000 0.449 134 M N -0.314 119.248 119.600 -0.062 0.000 2.117 134 M HA -0.205 4.275 4.480 -0.000 0.000 0.262 134 M C 2.720 179.004 176.300 -0.027 0.000 1.065 134 M CA 1.457 56.736 55.300 -0.036 0.000 1.114 134 M CB -0.413 32.166 32.600 -0.035 0.000 1.361 134 M HN 0.194 nan 8.290 nan 0.000 0.408 135 c N 0.292 118.849 118.600 -0.072 0.000 2.453 135 c HA -0.107 4.463 4.570 -0.000 0.000 0.277 135 c C 3.176 177.214 174.090 -0.088 0.000 1.262 135 c CA 1.639 57.904 56.329 -0.106 0.000 1.718 135 c CB -1.329 41.064 42.510 -0.195 0.000 2.031 135 c HN 0.658 nan 8.230 nan 0.000 0.480 136 T N -0.077 114.427 114.554 -0.084 0.000 2.788 136 T HA -0.243 4.107 4.350 -0.000 0.000 0.268 136 T C 1.922 176.617 174.700 -0.009 0.000 1.044 136 T CA 1.352 63.420 62.100 -0.054 0.000 1.139 136 T CB -0.497 68.338 68.868 -0.054 0.000 0.867 136 T HN 0.572 nan 8.240 nan 0.000 0.454 137 R N 1.367 121.866 120.500 -0.003 0.000 2.148 137 R HA 0.143 4.483 4.340 -0.000 0.000 0.227 137 R C 2.307 178.635 176.300 0.048 0.000 1.103 137 R CA 1.146 57.255 56.100 0.015 0.000 0.983 137 R CB -0.543 29.761 30.300 0.006 0.000 0.874 137 R HN 0.528 nan 8.270 nan 0.000 0.451 138 A N -0.570 122.304 122.820 0.090 0.000 2.251 138 A HA 0.227 4.547 4.320 -0.000 0.000 0.209 138 A C 1.209 178.955 177.584 0.270 0.000 1.187 138 A CA 0.723 52.867 52.037 0.178 0.000 0.823 138 A CB 0.104 19.278 19.000 0.290 0.000 0.846 138 A HN 0.509 nan 8.150 nan 0.000 0.486 139 G N -2.459 106.445 108.800 0.174 0.000 2.141 139 G HA2 0.021 3.981 3.960 -0.000 0.000 0.231 139 G HA3 0.021 3.981 3.960 -0.000 0.000 0.231 139 G C 0.669 175.671 174.900 0.169 0.000 0.984 139 G CA 0.329 45.528 45.100 0.166 0.000 0.660 139 G HN 1.396 nan 8.290 nan 0.000 0.525 140 G N -0.659 108.135 108.800 -0.010 0.000 3.212 140 G HA2 0.694 4.654 3.960 -0.000 0.000 0.188 140 G HA3 0.694 4.654 3.960 -0.000 0.000 0.188 140 G C -0.669 174.026 174.900 -0.342 0.000 1.254 140 G CA -0.258 44.575 45.100 -0.446 0.000 0.957 140 G HN 0.517 nan 8.290 nan 0.000 0.596 141 N N -1.632 116.811 118.700 -0.429 0.000 2.396 141 N HA 0.348 5.088 4.740 -0.000 0.000 0.275 141 N C -0.873 174.493 175.510 -0.240 0.000 1.218 141 N CA -0.711 52.188 53.050 -0.253 0.000 0.812 141 N CB 2.808 41.195 38.487 -0.166 0.000 1.592 141 N HN 0.575 nan 8.380 nan 0.000 0.480 142 I N 1.688 122.149 120.570 -0.182 0.000 2.752 142 I HA 0.129 4.299 4.170 -0.000 0.000 0.289 142 I C 0.344 176.416 176.117 -0.075 0.000 1.197 142 I CA -0.069 61.142 61.300 -0.148 0.000 1.432 142 I CB 0.271 38.151 38.000 -0.200 0.000 1.359 142 I HN 0.677 nan 8.210 nan 0.000 0.571 143 A N 6.937 129.741 122.820 -0.026 0.000 2.483 143 A HA 0.427 4.747 4.320 -0.000 0.000 0.238 143 A C -0.453 177.151 177.584 0.033 0.000 1.070 143 A CA -0.179 51.900 52.037 0.071 0.000 0.770 143 A CB 0.813 19.887 19.000 0.123 0.000 1.008 143 A HN 0.736 nan 8.150 nan 0.000 0.497 144 V N 4.610 124.580 119.914 0.094 0.000 2.697 144 V HA 0.535 4.655 4.120 -0.000 0.000 0.300 144 V C -2.685 173.486 176.094 0.129 0.000 1.115 144 V CA -1.618 60.712 62.300 0.051 0.000 0.912 144 V CB 2.650 34.534 31.823 0.101 0.000 1.024 144 V HN 0.882 nan 8.190 nan 0.000 0.431 145 P HA 0.444 nan 4.420 nan 0.000 0.285 145 P C -0.558 176.927 177.300 0.308 0.000 1.259 145 P CA -0.342 62.884 63.100 0.210 0.000 0.794 145 P CB 1.256 33.096 31.700 0.232 0.000 0.940 146 R N 0.566 121.149 120.500 0.138 0.000 2.476 146 R HA 0.206 4.546 4.340 -0.000 0.000 0.276 146 R C 0.493 176.710 176.300 -0.139 0.000 0.941 146 R CA 0.148 56.326 56.100 0.130 0.000 1.088 146 R CB 0.648 30.973 30.300 0.042 0.000 1.216 146 R HN 0.610 nan 8.270 nan 0.000 0.533 147 T N -4.211 110.088 114.554 -0.426 0.000 2.868 147 T HA 0.316 4.666 4.350 -0.000 0.000 0.306 147 T C -2.584 171.644 174.700 -0.788 0.000 1.224 147 T CA -1.923 59.822 62.100 -0.592 0.000 1.012 147 T CB 2.626 71.361 68.868 -0.222 0.000 1.221 147 T HN -0.357 nan 8.240 nan 0.000 0.499 148 P HA -0.073 nan 4.420 nan 0.000 0.215 148 P C 1.371 178.597 177.300 -0.123 0.000 1.153 148 P CA 1.103 64.033 63.100 -0.284 0.000 0.853 148 P CB 0.190 31.834 31.700 -0.093 0.000 0.788 149 E N 0.090 120.231 120.200 -0.097 0.000 2.077 149 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 149 E C 1.792 178.404 176.600 0.020 0.000 0.989 149 E CA 1.118 57.506 56.400 -0.020 0.000 0.800 149 E CB -0.228 29.470 29.700 -0.005 0.000 0.746 149 E HN 0.277 nan 8.360 nan 0.000 0.452 150 E N 0.028 120.238 120.200 0.017 0.000 2.106 150 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 150 E C 1.942 178.534 176.600 -0.012 0.000 0.984 150 E CA 0.987 57.466 56.400 0.131 0.000 0.806 150 E CB -0.114 29.710 29.700 0.205 0.000 0.750 150 E HN 0.221 nan 8.360 nan 0.000 0.458 151 N N 1.049 119.746 118.700 -0.005 0.000 2.120 151 N HA -0.186 4.554 4.740 -0.000 0.000 0.188 151 N C 1.533 177.061 175.510 0.028 0.000 1.024 151 N CA 1.309 54.410 53.050 0.085 0.000 0.852 151 N CB 0.133 38.779 38.487 0.265 0.000 1.003 151 N HN 0.115 nan 8.380 nan 0.000 0.424 152 E N -0.386 119.827 120.200 0.023 0.000 2.110 152 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 152 E C 1.910 178.507 176.600 -0.005 0.000 0.988 152 E CA 1.023 57.437 56.400 0.022 0.000 0.804 152 E CB -0.147 29.570 29.700 0.028 0.000 0.745 152 E HN 0.500 nan 8.360 nan 0.000 0.458 153 A N 1.099 123.901 122.820 -0.030 0.000 1.873 153 A HA -0.166 4.154 4.320 -0.000 0.000 0.215 153 A C 2.178 179.664 177.584 -0.164 0.000 1.186 153 A CA 1.099 53.111 52.037 -0.042 0.000 0.616 153 A CB -0.560 18.478 19.000 0.063 0.000 0.823 153 A HN 0.139 nan 8.150 nan 0.000 0.442 154 I N -0.127 120.227 120.570 -0.360 0.000 2.226 154 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 154 I C 2.940 178.983 176.117 -0.124 0.000 1.100 154 I CA 1.003 62.090 61.300 -0.355 0.000 1.374 154 I CB -0.378 37.361 38.000 -0.434 0.000 1.057 154 I HN 0.355 nan 8.210 nan 0.000 0.413 155 A N 0.943 123.729 122.820 -0.057 0.000 1.940 155 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 155 A C 2.520 180.124 177.584 0.034 0.000 1.176 155 A CA 2.257 54.304 52.037 0.016 0.000 0.631 155 A CB -0.832 18.196 19.000 0.048 0.000 0.814 155 A HN 0.546 nan 8.150 nan 0.000 0.446 156 S N -0.027 115.687 115.700 0.024 0.000 2.402 156 S HA -0.102 4.368 4.470 -0.000 0.000 0.229 156 S C 1.854 176.499 174.600 0.076 0.000 1.021 156 S CA 1.392 59.621 58.200 0.047 0.000 0.974 156 S CB -0.699 62.528 63.200 0.044 0.000 0.800 156 S HN 0.497 nan 8.310 nan 0.000 0.484 157 I N 2.110 122.722 120.570 0.070 0.000 2.286 157 I HA -0.057 4.113 4.170 -0.000 0.000 0.245 157 I C 3.096 179.322 176.117 0.182 0.000 1.104 157 I CA 0.980 62.363 61.300 0.138 0.000 1.397 157 I CB -0.680 37.358 38.000 0.065 0.000 1.072 157 I HN 0.422 nan 8.210 nan 0.000 0.417 158 A N 0.859 123.740 122.820 0.101 0.000 1.902 158 A HA -0.269 4.051 4.320 -0.000 0.000 0.217 158 A C 2.352 180.028 177.584 0.154 0.000 1.181 158 A CA 2.001 54.111 52.037 0.122 0.000 0.623 158 A CB -0.489 18.568 19.000 0.095 0.000 0.818 158 A HN 0.324 nan 8.150 nan 0.000 0.443 159 K N -0.110 120.362 120.400 0.121 0.000 2.097 159 K HA -0.127 4.193 4.320 -0.000 0.000 0.205 159 K C 2.136 178.785 176.600 0.083 0.000 1.050 159 K CA 1.599 57.944 56.287 0.097 0.000 0.938 159 K CB -0.152 32.392 32.500 0.072 0.000 0.718 159 K HN 0.450 nan 8.250 nan 0.000 0.442 160 K N -0.517 119.942 120.400 0.098 0.000 2.063 160 K HA -0.184 4.136 4.320 -0.000 0.000 0.208 160 K C 1.060 177.609 176.600 -0.085 0.000 1.048 160 K CA 1.596 57.891 56.287 0.014 0.000 0.928 160 K CB -0.059 32.471 32.500 0.050 0.000 0.713 160 K HN 0.211 nan 8.250 nan 0.000 0.442 161 Y N 0.469 120.782 120.300 0.022 0.000 2.457 161 Y HA 0.158 4.708 4.550 -0.000 0.000 0.263 161 Y C 0.069 175.978 175.900 0.015 0.000 1.164 161 Y CA 0.066 58.176 58.100 0.017 0.000 1.274 161 Y CB -0.201 38.269 38.460 0.018 0.000 1.097 161 Y HN 0.219 nan 8.280 nan 0.000 0.523 162 N N 2.063 120.844 118.700 0.135 0.000 2.688 162 N HA -0.288 4.452 4.740 -0.000 0.000 0.258 162 N C -0.752 174.809 175.510 0.084 0.000 1.016 162 N CA 0.462 53.566 53.050 0.090 0.000 0.747 162 N CB -1.012 37.499 38.487 0.041 0.000 0.895 162 N HN 0.637 nan 8.380 nan 0.000 0.543 163 N N 0.129 118.903 118.700 0.122 0.000 2.504 163 N HA 0.155 4.895 4.740 -0.000 0.000 0.268 163 N C -1.114 174.512 175.510 0.193 0.000 1.184 163 N CA -0.644 52.449 53.050 0.071 0.000 0.875 163 N CB 1.095 39.608 38.487 0.043 0.000 1.630 163 N HN 0.117 nan 8.380 nan 0.000 0.486 164 Y N 0.446 120.750 120.300 0.006 0.000 2.426 164 Y HA 0.240 4.790 4.550 -0.000 0.000 0.344 164 Y C 0.328 176.177 175.900 -0.085 0.000 1.256 164 Y CA -0.665 57.427 58.100 -0.012 0.000 1.451 164 Y CB 0.866 39.313 38.460 -0.022 0.000 1.342 164 Y HN 0.071 nan 8.280 nan 0.000 0.600 165 V N 2.153 122.104 119.914 0.062 0.000 2.531 165 V HA 0.156 4.276 4.120 -0.000 0.000 0.301 165 V C -0.887 175.189 176.094 -0.030 0.000 1.034 165 V CA -1.154 61.135 62.300 -0.019 0.000 0.865 165 V CB 1.179 32.981 31.823 -0.035 0.000 0.995 165 V HN 0.452 nan 8.190 nan 0.000 0.424 166 Y N 4.591 124.907 120.300 0.027 0.000 2.359 166 Y HA 0.443 4.993 4.550 -0.000 0.000 0.330 166 Y C 0.438 176.324 175.900 -0.023 0.000 1.143 166 Y CA -0.293 57.836 58.100 0.048 0.000 1.318 166 Y CB 0.690 39.267 38.460 0.194 0.000 1.234 166 Y HN 0.436 nan 8.280 nan 0.000 0.522 167 L N 1.674 122.958 121.223 0.101 0.000 2.358 167 L HA 0.534 4.874 4.340 -0.000 0.000 0.268 167 L C 0.996 177.903 176.870 0.063 0.000 1.032 167 L CA -1.115 53.679 54.840 -0.076 0.000 0.805 167 L CB 1.086 42.893 42.059 -0.420 0.000 1.253 167 L HN 0.773 nan 8.230 nan 0.000 0.452 168 G N 2.677 111.496 108.800 0.032 0.000 3.101 168 G HA2 0.464 4.424 3.960 -0.000 0.000 0.272 168 G HA3 0.464 4.424 3.960 -0.000 0.000 0.272 168 G C -0.210 174.770 174.900 0.132 0.000 0.801 168 G CA -0.156 45.016 45.100 0.120 0.000 1.978 168 G HN 0.535 nan 8.290 nan 0.000 0.591 169 M N 0.464 120.116 119.600 0.087 0.000 2.562 169 M HA 0.688 5.168 4.480 -0.000 0.000 0.281 169 M C -1.410 174.837 176.300 -0.089 0.000 1.195 169 M CA -1.131 54.153 55.300 -0.027 0.000 0.888 169 M CB 1.915 34.452 32.600 -0.106 0.000 1.731 169 M HN 0.112 nan 8.290 nan 0.000 0.493 170 I N -1.950 118.483 120.570 -0.227 0.000 2.969 170 I HA 0.678 4.848 4.170 -0.000 0.000 0.307 170 I C -0.842 175.082 176.117 -0.323 0.000 1.149 170 I CA -0.759 60.391 61.300 -0.250 0.000 1.008 170 I CB 2.281 40.078 38.000 -0.338 0.000 1.232 170 I HN 0.970 nan 8.210 nan 0.000 0.435 171 E N 2.603 122.574 120.200 -0.381 0.000 2.360 171 E HA 0.089 4.439 4.350 -0.000 0.000 0.269 171 E C -0.678 175.738 176.600 -0.306 0.000 1.022 171 E CA -0.312 55.580 56.400 -0.848 0.000 0.887 171 E CB 0.743 29.896 29.700 -0.912 0.000 0.990 171 E HN 0.547 nan 8.360 nan 0.000 0.426 172 D N 2.519 122.791 120.400 -0.213 0.000 2.356 172 D HA -0.047 4.593 4.640 -0.000 0.000 0.258 172 D C 1.113 177.354 176.300 -0.098 0.000 1.279 172 D CA -0.178 53.812 54.000 -0.018 0.000 1.016 172 D CB 0.429 41.211 40.800 -0.030 0.000 1.107 172 D HN 0.471 nan 8.370 nan 0.000 0.544 173 Q N -0.510 119.244 119.800 -0.077 0.000 2.123 173 Q HA -0.026 4.314 4.340 -0.000 0.000 0.199 173 Q C 0.233 176.183 176.000 -0.083 0.000 0.966 173 Q CA 0.913 56.672 55.803 -0.074 0.000 0.845 173 Q CB -0.353 28.350 28.738 -0.060 0.000 0.907 173 Q HN 0.357 nan 8.270 nan 0.000 0.439 174 T N 4.840 119.344 114.554 -0.084 0.000 2.738 174 T HA 0.168 4.518 4.350 -0.000 0.000 0.294 174 T C -2.378 172.252 174.700 -0.115 0.000 0.914 174 T CA -1.145 60.908 62.100 -0.079 0.000 1.052 174 T CB 0.980 69.814 68.868 -0.057 0.000 0.897 174 T HN 0.102 nan 8.240 nan 0.000 0.522 175 P HA 0.079 nan 4.420 nan 0.000 0.264 175 P C 1.021 178.248 177.300 -0.121 0.000 1.179 175 P CA 0.667 63.681 63.100 -0.143 0.000 0.763 175 P CB 0.541 32.185 31.700 -0.094 0.000 0.806 176 G N 1.942 110.660 108.800 -0.136 0.000 2.284 176 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.230 176 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.230 176 G C -0.236 174.714 174.900 0.083 0.000 1.021 176 G CA -0.160 44.932 45.100 -0.014 0.000 0.619 176 G HN 0.574 nan 8.290 nan 0.000 0.510 177 D N 0.560 120.921 120.400 -0.065 0.000 2.193 177 D HA 0.663 5.303 4.640 -0.000 0.000 0.244 177 D C -0.493 175.742 176.300 -0.109 0.000 1.064 177 D CA 0.121 54.147 54.000 0.042 0.000 0.845 177 D CB 1.158 41.963 40.800 0.008 0.000 1.148 177 D HN 0.076 nan 8.370 nan 0.000 0.464 178 F N 1.546 121.560 119.950 0.106 0.000 2.561 178 F HA 0.322 4.848 4.527 -0.000 0.000 0.321 178 F C 0.744 176.547 175.800 0.006 0.000 1.065 178 F CA -0.822 57.211 58.000 0.056 0.000 0.934 178 F CB 1.682 40.739 39.000 0.094 0.000 1.215 178 F HN 0.271 nan 8.300 nan 0.000 0.471 179 H N -0.663 118.438 119.070 0.052 0.000 2.865 179 H HA 0.438 4.993 4.556 -0.000 0.000 0.372 179 H C -1.554 173.723 175.328 -0.085 0.000 1.173 179 H CA -1.033 54.969 56.048 -0.076 0.000 1.147 179 H CB 0.711 30.470 29.762 -0.006 0.000 1.805 179 H HN 0.569 nan 8.280 nan 0.000 0.553 180 Y N 0.364 120.768 120.300 0.173 0.000 2.330 180 Y HA -0.040 4.510 4.550 -0.000 0.000 0.341 180 Y C 1.648 177.628 175.900 0.134 0.000 1.278 180 Y CA -0.751 57.408 58.100 0.099 0.000 1.453 180 Y CB 0.585 39.108 38.460 0.105 0.000 1.342 180 Y HN 0.355 nan 8.280 nan 0.000 0.590 181 L N 1.213 122.596 121.223 0.266 0.000 2.450 181 L HA -0.173 4.167 4.340 -0.000 0.000 0.224 181 L C 1.617 178.614 176.870 0.211 0.000 1.149 181 L CA 1.374 56.340 54.840 0.210 0.000 0.816 181 L CB -0.968 41.184 42.059 0.155 0.000 0.932 181 L HN 0.704 nan 8.230 nan 0.000 0.449 182 D N -2.114 118.419 120.400 0.221 0.000 2.340 182 D HA 0.126 4.766 4.640 -0.000 0.000 0.220 182 D C 1.661 178.063 176.300 0.171 0.000 1.039 182 D CA 0.811 54.906 54.000 0.159 0.000 0.866 182 D CB 0.160 41.030 40.800 0.117 0.000 0.913 182 D HN 0.217 nan 8.370 nan 0.000 0.523 183 G N -0.098 108.858 108.800 0.259 0.000 2.254 183 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.225 183 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.225 183 G C 0.590 175.586 174.900 0.160 0.000 1.003 183 G CA 0.141 45.335 45.100 0.157 0.000 0.622 183 G HN 0.823 nan 8.290 nan 0.000 0.507 184 A N 0.738 123.706 122.820 0.247 0.000 2.498 184 A HA 0.629 4.949 4.320 -0.000 0.000 0.239 184 A C 0.936 178.676 177.584 0.261 0.000 1.068 184 A CA 1.102 53.296 52.037 0.262 0.000 0.766 184 A CB 0.281 19.480 19.000 0.331 0.000 1.003 184 A HN 1.166 nan 8.150 nan 0.000 0.497 185 S N 0.571 116.373 115.700 0.171 0.000 2.549 185 S HA 0.254 4.724 4.470 -0.000 0.000 0.283 185 S C 0.373 174.975 174.600 0.003 0.000 1.320 185 S CA -0.577 57.681 58.200 0.096 0.000 1.058 185 S CB 0.594 63.854 63.200 0.099 0.000 0.882 185 S HN 0.559 nan 8.310 nan 0.000 0.498 186 V N 4.163 123.949 119.914 -0.214 0.000 2.599 186 V HA 0.044 4.163 4.120 -0.000 0.000 0.300 186 V C 1.294 177.432 176.094 0.073 0.000 1.034 186 V CA 0.545 62.617 62.300 -0.379 0.000 1.115 186 V CB 0.704 32.381 31.823 -0.243 0.000 0.934 186 V HN 1.125 nan 8.190 nan 0.000 0.485 187 S N 4.535 120.401 115.700 0.275 0.000 2.612 187 S HA 0.092 4.562 4.470 -0.000 0.000 0.193 187 S C 0.602 175.335 174.600 0.221 0.000 0.898 187 S CA 0.001 58.351 58.200 0.251 0.000 0.872 187 S CB -0.355 63.017 63.200 0.286 0.000 0.843 187 S HN 0.615 nan 8.310 nan 0.000 0.611 188 Y N 4.346 124.755 120.300 0.182 0.000 2.511 188 Y HA 0.428 4.978 4.550 -0.000 0.000 0.332 188 Y C 0.132 176.048 175.900 0.025 0.000 1.177 188 Y CA 0.470 58.626 58.100 0.092 0.000 1.422 188 Y CB 0.296 38.829 38.460 0.122 0.000 1.271 188 Y HN 0.629 nan 8.280 nan 0.000 0.550 189 T N 2.236 116.099 114.554 -1.151 0.000 2.864 189 T HA 0.384 4.734 4.350 -0.000 0.000 0.299 189 T C -0.952 172.532 174.700 -2.027 0.000 1.166 189 T CA -1.092 60.035 62.100 -1.621 0.000 1.007 189 T CB 1.715 70.062 68.868 -0.867 0.000 1.219 189 T HN 0.607 nan 8.240 nan 0.000 0.506 190 N N -0.019 117.127 118.700 -2.590 0.000 2.620 190 N HA 0.247 4.987 4.740 -0.000 0.000 0.277 190 N C -1.607 173.145 175.510 -1.263 0.000 1.726 190 N CA -0.632 51.462 53.050 -1.594 0.000 0.840 190 N CB 0.201 37.934 38.487 -1.258 0.000 1.379 190 N HN 0.728 nan 8.380 nan 0.000 0.506 191 W N 0.922 121.759 121.300 -0.771 0.000 2.193 191 W HA 0.109 4.769 4.660 -0.000 0.000 0.338 191 W C 0.753 177.155 176.519 -0.196 0.000 1.310 191 W CA -0.333 56.799 57.345 -0.356 0.000 1.243 191 W CB 0.255 29.571 29.460 -0.240 0.000 1.165 191 W HN 0.182 nan 8.180 nan 0.000 0.566 192 Y N 5.093 125.468 120.300 0.125 0.000 2.480 192 Y HA 0.162 4.712 4.550 -0.000 0.000 0.338 192 Y C -1.761 174.196 175.900 0.094 0.000 1.220 192 Y CA -2.569 55.593 58.100 0.103 0.000 1.430 192 Y CB -0.024 38.555 38.460 0.198 0.000 1.311 192 Y HN 0.189 nan 8.280 nan 0.000 0.575 193 P HA 0.043 nan 4.420 nan 0.000 0.260 193 P C 0.395 177.614 177.300 -0.135 0.000 1.172 193 P CA 2.434 65.320 63.100 -0.358 0.000 0.760 193 P CB 0.182 31.589 31.700 -0.488 0.000 0.773 194 G N 1.959 110.718 108.800 -0.067 0.000 2.258 194 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.233 194 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.233 194 G C 0.136 175.013 174.900 -0.039 0.000 1.006 194 G CA -0.372 44.713 45.100 -0.025 0.000 0.620 194 G HN 0.500 nan 8.290 nan 0.000 0.511 195 E N 1.953 122.144 120.200 -0.014 0.000 2.319 195 E HA 0.487 4.837 4.350 -0.000 0.000 0.268 195 E C -2.257 174.015 176.600 -0.547 0.000 1.050 195 E CA -1.623 54.695 56.400 -0.136 0.000 0.878 195 E CB 1.487 31.248 29.700 0.102 0.000 1.066 195 E HN 0.342 nan 8.360 nan 0.000 0.406 196 P HA 0.300 nan 4.420 nan 0.000 0.286 196 P C -0.423 176.709 177.300 -0.281 0.000 1.261 196 P CA -0.388 62.314 63.100 -0.663 0.000 0.821 196 P CB 0.815 31.944 31.700 -0.952 0.000 1.013 197 R N 0.788 121.213 120.500 -0.125 0.000 2.569 197 R HA 0.346 4.686 4.340 -0.000 0.000 0.429 197 R C 0.902 177.191 176.300 -0.018 0.000 0.994 197 R CA -0.432 55.629 56.100 -0.064 0.000 1.089 197 R CB -0.595 29.679 30.300 -0.044 0.000 1.420 197 R HN 0.437 nan 8.270 nan 0.000 0.615 198 G N 0.651 109.452 108.800 0.001 0.000 2.813 198 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.209 198 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.209 198 G C 0.386 175.288 174.900 0.002 0.000 1.150 198 G CA -0.068 45.045 45.100 0.022 0.000 0.785 198 G HN 0.348 nan 8.290 nan 0.000 0.535 199 Q N -2.090 117.700 119.800 -0.016 0.000 2.481 199 Q HA -0.168 4.172 4.340 -0.000 0.000 0.272 199 Q C 1.518 177.497 176.000 -0.035 0.000 1.157 199 Q CA 1.480 57.266 55.803 -0.028 0.000 0.935 199 Q CB -1.817 26.909 28.738 -0.020 0.000 1.338 199 Q HN 1.313 nan 8.270 nan 0.000 0.494 200 G N -1.766 107.007 108.800 -0.045 0.000 2.176 200 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.253 200 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.253 200 G C 0.724 175.599 174.900 -0.043 0.000 0.979 200 G CA 0.399 45.460 45.100 -0.065 0.000 0.641 200 G HN 0.211 nan 8.290 nan 0.000 0.530 201 K N 0.548 120.937 120.400 -0.018 0.000 2.379 201 K HA 0.184 4.504 4.320 -0.000 0.000 0.194 201 K C 0.634 177.239 176.600 0.007 0.000 1.031 201 K CA 0.397 56.680 56.287 -0.007 0.000 1.037 201 K CB 0.480 32.981 32.500 0.001 0.000 0.824 201 K HN 0.644 nan 8.250 nan 0.000 0.516 202 E N 1.200 121.415 120.200 0.025 0.000 2.489 202 E HA 0.167 4.517 4.350 -0.000 0.000 0.232 202 E C 0.256 176.906 176.600 0.083 0.000 0.990 202 E CA -0.259 56.178 56.400 0.062 0.000 0.768 202 E CB 1.040 30.800 29.700 0.100 0.000 1.270 202 E HN -0.158 nan 8.360 nan 0.000 0.423 203 K N 0.110 120.510 120.400 0.001 0.000 2.217 203 K HA 0.030 4.350 4.320 -0.000 0.000 0.202 203 K C 0.881 177.483 176.600 0.002 0.000 1.051 203 K CA 0.371 56.628 56.287 -0.051 0.000 0.952 203 K CB 0.031 32.450 32.500 -0.135 0.000 0.736 203 K HN 0.355 nan 8.250 nan 0.000 0.453 204 c N 0.704 119.274 118.600 -0.049 0.000 2.347 204 c HA 0.500 5.070 4.570 -0.000 0.000 0.366 204 c C 0.397 174.543 174.090 0.093 0.000 1.241 204 c CA -0.806 55.441 56.329 -0.137 0.000 2.360 204 c CB 1.497 43.755 42.510 -0.419 0.000 2.290 204 c HN 0.030 nan 8.230 nan 0.000 0.587 205 V N 1.863 121.797 119.914 0.034 0.000 2.531 205 V HA 0.426 4.546 4.120 -0.000 0.000 0.301 205 V C -0.379 175.725 176.094 0.016 0.000 1.034 205 V CA -0.404 61.880 62.300 -0.027 0.000 0.865 205 V CB 1.510 33.143 31.823 -0.316 0.000 0.995 205 V HN 0.990 nan 8.190 nan 0.000 0.424 206 E N 4.841 125.018 120.200 -0.037 0.000 2.207 206 E HA 0.729 5.079 4.350 -0.000 0.000 0.270 206 E C -0.786 175.622 176.600 -0.320 0.000 0.927 206 E CA -0.974 55.355 56.400 -0.118 0.000 0.799 206 E CB 2.785 32.428 29.700 -0.094 0.000 1.172 206 E HN 0.603 nan 8.360 nan 0.000 0.404 207 M N 3.478 122.913 119.600 -0.276 0.000 2.205 207 M HA 0.309 4.789 4.480 -0.000 0.000 0.344 207 M C -1.501 174.673 176.300 -0.210 0.000 1.085 207 M CA -0.559 54.597 55.300 -0.240 0.000 1.001 207 M CB 0.849 33.360 32.600 -0.148 0.000 1.626 207 M HN 0.670 nan 8.290 nan 0.000 0.442 208 Y N 1.330 121.459 120.300 -0.286 0.000 2.296 208 Y HA 0.037 4.587 4.550 -0.000 0.000 0.343 208 Y C 1.934 177.775 175.900 -0.099 0.000 1.292 208 Y CA -0.235 57.600 58.100 -0.441 0.000 1.490 208 Y CB 0.847 39.081 38.460 -0.377 0.000 1.359 208 Y HN 0.761 nan 8.280 nan 0.000 0.599 209 T N -3.345 111.322 114.554 0.188 0.000 3.007 209 T HA -0.175 4.175 4.350 -0.000 0.000 0.270 209 T C 0.756 175.529 174.700 0.121 0.000 1.107 209 T CA 1.239 63.433 62.100 0.157 0.000 1.118 209 T CB -0.387 68.574 68.868 0.154 0.000 0.889 209 T HN 0.716 nan 8.240 nan 0.000 0.506 210 D N 0.481 120.960 120.400 0.132 0.000 2.340 210 D HA 0.257 4.897 4.640 -0.000 0.000 0.220 210 D C 1.664 178.039 176.300 0.125 0.000 1.039 210 D CA 0.489 54.561 54.000 0.120 0.000 0.866 210 D CB -0.604 40.273 40.800 0.128 0.000 0.913 210 D HN 0.548 nan 8.370 nan 0.000 0.523 211 G N 0.097 108.978 108.800 0.136 0.000 2.234 211 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.235 211 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.235 211 G C 0.577 175.585 174.900 0.178 0.000 0.997 211 G CA 0.420 45.605 45.100 0.143 0.000 0.623 211 G HN 0.793 nan 8.290 nan 0.000 0.514 212 T N -1.206 113.446 114.554 0.162 0.000 2.868 212 T HA 0.544 4.894 4.350 -0.000 0.000 0.292 212 T C 0.220 174.994 174.700 0.123 0.000 1.028 212 T CA -0.031 62.128 62.100 0.100 0.000 1.059 212 T CB 1.396 70.425 68.868 0.268 0.000 0.991 212 T HN 0.466 nan 8.240 nan 0.000 0.531 213 W N 0.975 122.114 121.300 -0.269 0.000 2.578 213 W HA 0.662 5.322 4.660 -0.000 0.000 0.353 213 W C 0.086 176.459 176.519 -0.244 0.000 1.088 213 W CA -1.203 55.889 57.345 -0.422 0.000 1.235 213 W CB 0.423 29.470 29.460 -0.687 0.000 1.362 213 W HN 0.855 nan 8.180 nan 0.000 0.592 214 N N 1.287 119.960 118.700 -0.045 0.000 2.425 214 N HA 0.116 4.855 4.740 -0.000 0.000 0.289 214 N C -1.463 174.148 175.510 0.170 0.000 1.074 214 N CA -0.417 52.657 53.050 0.040 0.000 0.905 214 N CB 1.260 39.552 38.487 -0.324 0.000 1.586 214 N HN 0.344 nan 8.380 nan 0.000 0.490 215 D N 1.766 122.314 120.400 0.247 0.000 2.350 215 D HA 0.355 4.995 4.640 -0.000 0.000 0.249 215 D C -0.147 176.252 176.300 0.166 0.000 1.119 215 D CA 0.020 54.150 54.000 0.216 0.000 0.886 215 D CB 1.505 42.445 40.800 0.234 0.000 1.195 215 D HN 0.514 nan 8.370 nan 0.000 0.437 216 R N 0.783 121.390 120.500 0.178 0.000 2.781 216 R HA 0.586 4.926 4.340 -0.000 0.000 0.269 216 R C -0.206 176.188 176.300 0.157 0.000 1.025 216 R CA -0.516 55.686 56.100 0.170 0.000 0.914 216 R CB 1.268 31.689 30.300 0.202 0.000 1.236 216 R HN 0.548 nan 8.270 nan 0.000 0.465 217 G N -0.076 108.805 108.800 0.134 0.000 2.664 217 G HA2 0.118 4.078 3.960 -0.000 0.000 0.242 217 G HA3 0.118 4.078 3.960 -0.000 0.000 0.242 217 G C 0.141 175.115 174.900 0.122 0.000 1.225 217 G CA -0.207 44.947 45.100 0.089 0.000 0.849 217 G HN 0.713 nan 8.290 nan 0.000 0.581 218 c N 0.217 118.817 118.600 -0.000 0.000 2.754 218 c HA 0.251 4.821 4.570 -0.000 0.000 0.276 218 c C 1.997 176.128 174.090 0.068 0.000 1.264 218 c CA -0.310 55.943 56.329 -0.127 0.000 1.700 218 c CB -1.463 40.870 42.510 -0.294 0.000 1.885 218 c HN 0.560 nan 8.230 nan 0.000 0.607 219 L N 0.214 121.523 121.223 0.143 0.000 2.640 219 L HA 0.106 4.445 4.340 -0.000 0.000 0.230 219 L C 0.734 177.683 176.870 0.130 0.000 1.123 219 L CA 0.359 55.283 54.840 0.140 0.000 0.900 219 L CB -0.401 41.695 42.059 0.061 0.000 1.146 219 L HN 0.344 nan 8.230 nan 0.000 0.484 220 Q N 0.003 119.942 119.800 0.233 0.000 2.396 220 Q HA 0.215 4.555 4.340 -0.000 0.000 0.221 220 Q C -0.662 175.465 176.000 0.213 0.000 1.025 220 Q CA -0.019 55.815 55.803 0.050 0.000 0.946 220 Q CB 0.514 29.274 28.738 0.036 0.000 1.224 220 Q HN 0.185 nan 8.270 nan 0.000 0.539 221 Y N 1.042 121.375 120.300 0.055 0.000 2.404 221 Y HA 0.338 4.888 4.550 -0.000 0.000 0.344 221 Y C 0.702 176.569 175.900 -0.055 0.000 0.970 221 Y CA -0.794 57.327 58.100 0.035 0.000 1.180 221 Y CB 0.906 39.374 38.460 0.013 0.000 1.138 221 Y HN 0.089 nan 8.280 nan 0.000 0.510 222 R N 2.363 122.928 120.500 0.108 0.000 2.854 222 R HA 0.334 4.674 4.340 -0.000 0.000 0.271 222 R C -1.173 175.132 176.300 0.008 0.000 0.994 222 R CA -1.575 54.491 56.100 -0.056 0.000 0.945 222 R CB 2.277 32.346 30.300 -0.385 0.000 1.194 222 R HN 0.583 nan 8.270 nan 0.000 0.476 223 L N 1.777 122.987 121.223 -0.022 0.000 2.559 223 L HA 0.131 4.471 4.340 -0.000 0.000 0.274 223 L C -0.138 176.704 176.870 -0.047 0.000 1.205 223 L CA 0.378 55.183 54.840 -0.057 0.000 0.907 223 L CB 0.383 42.392 42.059 -0.083 0.000 1.153 223 L HN 0.759 nan 8.230 nan 0.000 0.490 224 A N 6.116 128.896 122.820 -0.067 0.000 2.376 224 A HA 0.557 4.877 4.320 -0.000 0.000 0.298 224 A C -0.550 176.993 177.584 -0.068 0.000 1.271 224 A CA -0.433 51.575 52.037 -0.048 0.000 0.926 224 A CB -0.161 18.811 19.000 -0.047 0.000 1.141 224 A HN 0.544 nan 8.150 nan 0.000 0.539 225 V N 2.975 122.861 119.914 -0.046 0.000 2.448 225 V HA 0.355 4.475 4.120 -0.000 0.000 0.295 225 V C -0.068 176.022 176.094 -0.007 0.000 1.025 225 V CA -0.588 61.696 62.300 -0.026 0.000 0.859 225 V CB 1.131 32.925 31.823 -0.049 0.000 0.988 225 V HN 0.997 nan 8.190 nan 0.000 0.431 226 c N 3.805 122.420 118.600 0.025 0.000 2.470 226 c HA 0.797 5.367 4.570 -0.000 0.000 0.341 226 c C 0.012 174.064 174.090 -0.063 0.000 1.190 226 c CA -0.823 55.441 56.329 -0.110 0.000 1.904 226 c CB 1.370 43.721 42.510 -0.264 0.000 2.354 226 c HN 1.011 nan 8.230 nan 0.000 0.509 227 E N 0.574 120.592 120.200 -0.303 0.000 2.238 227 E HA 0.797 5.146 4.350 -0.000 0.000 0.267 227 E C -1.687 174.559 176.600 -0.590 0.000 0.887 227 E CA -0.360 55.885 56.400 -0.259 0.000 0.769 227 E CB 1.440 31.067 29.700 -0.122 0.000 1.187 227 E HN 0.505 nan 8.360 nan 0.000 0.416 228 F N 0.000 119.862 119.950 -0.146 0.000 2.286 228 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 228 F CA 0.000 57.934 58.000 -0.110 0.000 1.383 228 F CB 0.000 38.950 39.000 -0.083 0.000 1.145 228 F HN 0.000 nan 8.300 nan 0.000 0.574