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 1obz_1_B DATA FIRST_RESID 108 DATA SEQUENCE GAMDPREVIL CKDQDGKIGL RLKSIDNGIF VQLVQANSPA SLVGLRFGDQ DATA SEQUENCE VLQINGENCA GWSSDKAHKV LKQAFGEKIT MTIRDRPFER TITMHKDSTG DATA SEQUENCE HVGFIFKNGK ITSIVKDSSA ARNGLLTEHN ICEINGQNVI GLKDSQIADI DATA SEQUENCE LSTSGTVVTI TIMPA 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 108 G HA2 0.000 nan 3.960 nan 0.000 0.244 108 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 108 G C 0.000 174.886 174.900 -0.023 0.000 0.946 108 G CA 0.000 45.089 45.100 -0.019 0.000 0.502 109 A N -0.399 122.409 122.820 -0.021 0.000 1.917 109 A HA -0.021 4.301 4.320 0.003 0.000 0.219 109 A C 2.268 179.832 177.584 -0.033 0.000 1.182 109 A CA 2.586 54.609 52.037 -0.024 0.000 0.633 109 A CB -0.466 18.523 19.000 -0.018 0.000 0.819 109 A HN 0.510 nan 8.150 nan 0.000 0.448 110 M N 0.319 119.898 119.600 -0.035 0.000 2.492 110 M HA 0.035 4.517 4.480 0.003 0.000 0.262 110 M C -0.254 176.013 176.300 -0.055 0.000 1.090 110 M CA 0.369 55.640 55.300 -0.048 0.000 1.110 110 M CB -0.920 31.655 32.600 -0.042 0.000 1.407 110 M HN 0.278 nan 8.290 nan 0.000 0.470 111 D N 1.473 121.845 120.400 -0.045 0.000 2.344 111 D HA 0.269 4.911 4.640 0.003 0.000 0.244 111 D C -2.064 174.203 176.300 -0.055 0.000 1.134 111 D CA -0.959 53.012 54.000 -0.048 0.000 0.930 111 D CB 0.368 41.145 40.800 -0.038 0.000 1.175 111 D HN 0.066 nan 8.370 nan 0.000 0.437 112 P HA 0.220 nan 4.420 nan 0.000 0.274 112 P C -0.339 176.929 177.300 -0.052 0.000 1.246 112 P CA -0.380 62.680 63.100 -0.066 0.000 0.795 112 P CB 0.682 32.336 31.700 -0.076 0.000 1.006 113 R N -0.256 120.213 120.500 -0.053 0.000 2.803 113 R HA 0.585 4.927 4.340 0.003 0.000 0.276 113 R C -0.748 175.526 176.300 -0.043 0.000 0.978 113 R CA -0.863 55.212 56.100 -0.042 0.000 0.939 113 R CB 1.511 31.789 30.300 -0.037 0.000 1.179 113 R HN 0.265 nan 8.270 nan 0.000 0.472 114 E N 2.049 122.229 120.200 -0.034 0.000 2.166 114 E HA 0.298 4.650 4.350 0.003 0.000 0.275 114 E C -0.421 176.164 176.600 -0.026 0.000 0.941 114 E CA -0.734 55.647 56.400 -0.031 0.000 0.784 114 E CB 2.249 31.934 29.700 -0.024 0.000 1.115 114 E HN 0.523 nan 8.360 nan 0.000 0.399 115 V N 0.190 120.088 119.914 -0.026 0.000 2.769 115 V HA 0.671 4.793 4.120 0.003 0.000 0.312 115 V C -0.188 175.895 176.094 -0.018 0.000 1.061 115 V CA -0.917 61.370 62.300 -0.022 0.000 0.931 115 V CB 1.737 33.546 31.823 -0.024 0.000 1.010 115 V HN 0.522 nan 8.190 nan 0.000 0.433 116 I N 4.116 124.676 120.570 -0.016 0.000 2.418 116 I HA 0.524 4.696 4.170 0.003 0.000 0.287 116 I C -0.585 175.517 176.117 -0.025 0.000 1.008 116 I CA -0.327 60.964 61.300 -0.016 0.000 1.104 116 I CB 1.759 39.753 38.000 -0.010 0.000 1.264 116 I HN 0.485 nan 8.210 nan 0.000 0.438 117 L N 5.269 126.473 121.223 -0.032 0.000 2.322 117 L HA 0.649 4.991 4.340 0.003 0.000 0.269 117 L C -0.729 176.100 176.870 -0.069 0.000 1.012 117 L CA -0.760 54.054 54.840 -0.043 0.000 0.815 117 L CB 2.275 44.311 42.059 -0.038 0.000 1.295 117 L HN 0.586 nan 8.230 nan 0.000 0.438 118 C N 1.687 120.942 119.300 -0.076 0.000 2.441 118 C HA 0.371 4.833 4.460 0.003 0.000 0.318 118 C C 0.053 174.987 174.990 -0.094 0.000 1.222 118 C CA -1.025 57.928 59.018 -0.109 0.000 1.474 118 C CB 1.170 28.852 27.740 -0.096 0.000 2.125 118 C HN 0.762 nan 8.230 nan 0.000 0.479 119 K N 3.619 123.950 120.400 -0.115 0.000 2.485 119 K HA 0.177 4.499 4.320 0.003 0.000 0.277 119 K C 0.512 177.070 176.600 -0.070 0.000 0.990 119 K CA 0.432 56.667 56.287 -0.087 0.000 0.994 119 K CB 0.579 33.022 32.500 -0.095 0.000 0.906 119 K HN 0.837 nan 8.250 nan 0.000 0.488 120 D N 1.099 121.470 120.400 -0.049 0.000 2.398 120 D HA -0.109 4.533 4.640 0.003 0.000 0.264 120 D C 0.935 177.215 176.300 -0.033 0.000 1.263 120 D CA -0.052 53.926 54.000 -0.037 0.000 1.037 120 D CB 0.279 41.064 40.800 -0.026 0.000 1.101 120 D HN 0.587 nan 8.370 nan 0.000 0.551 121 Q N -1.302 118.484 119.800 -0.024 0.000 2.364 121 Q HA -0.122 4.220 4.340 0.003 0.000 0.209 121 Q C 0.200 176.191 176.000 -0.015 0.000 0.977 121 Q CA 1.337 57.129 55.803 -0.018 0.000 0.885 121 Q CB -0.266 28.464 28.738 -0.013 0.000 0.941 121 Q HN 0.395 nan 8.270 nan 0.000 0.464 122 D N 0.273 120.664 120.400 -0.015 0.000 2.328 122 D HA 0.106 4.748 4.640 0.003 0.000 0.221 122 D C 0.683 176.973 176.300 -0.016 0.000 1.072 122 D CA 0.788 54.781 54.000 -0.012 0.000 0.850 122 D CB 0.666 41.461 40.800 -0.008 0.000 0.922 122 D HN 0.527 nan 8.370 nan 0.000 0.516 123 G N 1.403 110.188 108.800 -0.025 0.000 2.147 123 G HA2 -0.246 3.716 3.960 0.003 0.000 0.244 123 G HA3 -0.246 3.716 3.960 0.003 0.000 0.244 123 G C 0.246 175.123 174.900 -0.038 0.000 1.005 123 G CA 0.049 45.130 45.100 -0.032 0.000 0.713 123 G HN 0.114 nan 8.290 nan 0.000 0.515 124 K N -0.200 120.179 120.400 -0.036 0.000 2.267 124 K HA 0.672 4.994 4.320 0.003 0.000 0.246 124 K C 1.381 177.957 176.600 -0.039 0.000 0.954 124 K CA -0.574 55.691 56.287 -0.037 0.000 0.824 124 K CB 1.712 34.197 32.500 -0.025 0.000 1.167 124 K HN 0.419 nan 8.250 nan 0.000 0.431 125 I N -2.651 117.896 120.570 -0.039 0.000 4.070 125 I HA 0.280 4.452 4.170 0.003 0.000 0.328 125 I C 0.722 176.828 176.117 -0.018 0.000 1.298 125 I CA 0.007 61.288 61.300 -0.032 0.000 1.173 125 I CB 0.455 38.434 38.000 -0.034 0.000 1.051 125 I HN 0.702 nan 8.210 nan 0.000 0.409 126 G N 2.446 111.237 108.800 -0.015 0.000 2.204 126 G HA2 -0.200 3.762 3.960 0.003 0.000 0.244 126 G HA3 -0.200 3.762 3.960 0.003 0.000 0.244 126 G C -0.722 174.184 174.900 0.009 0.000 1.062 126 G CA 0.238 45.337 45.100 -0.001 0.000 0.798 126 G HN 0.372 nan 8.290 nan 0.000 0.496 127 L N -0.344 120.881 121.223 0.003 0.000 2.410 127 L HA 0.855 5.197 4.340 0.003 0.000 0.270 127 L C -0.106 176.778 176.870 0.023 0.000 0.983 127 L CA -1.227 53.623 54.840 0.016 0.000 0.822 127 L CB 1.834 43.897 42.059 0.006 0.000 1.285 127 L HN 0.290 nan 8.230 nan 0.000 0.409 128 R N 5.026 125.559 120.500 0.054 0.000 2.480 128 R HA 0.769 5.111 4.340 0.003 0.000 0.306 128 R C -1.748 174.605 176.300 0.089 0.000 0.958 128 R CA -0.577 55.571 56.100 0.081 0.000 0.861 128 R CB 1.090 31.452 30.300 0.102 0.000 1.171 128 R HN 0.734 nan 8.270 nan 0.000 0.445 129 L N 2.924 124.208 121.223 0.100 0.000 2.319 129 L HA 0.636 4.978 4.340 0.003 0.000 0.267 129 L C -0.494 176.451 176.870 0.125 0.000 1.011 129 L CA -0.976 53.925 54.840 0.102 0.000 0.818 129 L CB 2.057 44.177 42.059 0.102 0.000 1.316 129 L HN 0.558 nan 8.230 nan 0.000 0.432 130 K N 0.426 120.904 120.400 0.131 0.000 2.498 130 K HA 0.371 4.693 4.320 0.003 0.000 0.254 130 K C -1.158 175.544 176.600 0.170 0.000 0.933 130 K CA -0.459 55.910 56.287 0.137 0.000 0.806 130 K CB 2.281 34.849 32.500 0.114 0.000 1.301 130 K HN 0.527 nan 8.250 nan 0.000 0.432 131 S N 4.294 120.087 115.700 0.154 0.000 2.505 131 S HA 0.437 4.909 4.470 0.003 0.000 0.276 131 S C -0.386 174.307 174.600 0.155 0.000 1.274 131 S CA -0.386 57.913 58.200 0.165 0.000 1.053 131 S CB -0.130 63.154 63.200 0.140 0.000 0.919 131 S HN 0.454 nan 8.310 nan 0.000 0.490 132 I N 3.743 124.445 120.570 0.220 0.000 2.571 132 I HA 0.298 4.470 4.170 0.003 0.000 0.289 132 I C -0.716 175.502 176.117 0.169 0.000 1.115 132 I CA -0.716 60.653 61.300 0.115 0.000 1.045 132 I CB 1.996 39.944 38.000 -0.087 0.000 1.238 132 I HN 0.517 nan 8.210 nan 0.000 0.424 133 D N 4.699 125.151 120.400 0.088 0.000 2.708 133 D HA -0.225 4.417 4.640 0.003 0.000 0.236 133 D C 0.329 176.698 176.300 0.116 0.000 1.146 133 D CA 0.957 55.010 54.000 0.089 0.000 0.662 133 D CB -0.946 39.904 40.800 0.084 0.000 1.059 133 D HN 0.830 nan 8.370 nan 0.000 0.428 134 N N -2.304 116.457 118.700 0.102 0.000 2.753 134 N HA -0.184 4.558 4.740 0.003 0.000 0.251 134 N C 0.662 176.201 175.510 0.049 0.000 1.097 134 N CA 1.572 54.667 53.050 0.074 0.000 0.786 134 N CB -1.062 37.456 38.487 0.051 0.000 1.137 134 N HN 0.592 nan 8.380 nan 0.000 0.566 135 G N -0.522 108.342 108.800 0.106 0.000 2.932 135 G HA2 0.760 4.722 3.960 0.003 0.000 0.283 135 G HA3 0.760 4.722 3.960 0.003 0.000 0.283 135 G C -0.531 174.355 174.900 -0.023 0.000 1.336 135 G CA -0.425 44.661 45.100 -0.024 0.000 1.056 135 G HN 0.083 nan 8.290 nan 0.000 0.522 136 I N 0.229 120.625 120.570 -0.290 0.000 2.436 136 I HA 0.488 4.660 4.170 0.003 0.000 0.289 136 I C -1.293 174.559 176.117 -0.442 0.000 1.010 136 I CA -0.575 60.620 61.300 -0.175 0.000 1.098 136 I CB 1.484 39.395 38.000 -0.147 0.000 1.266 136 I HN 0.238 nan 8.210 nan 0.000 0.434 137 F N 4.535 124.444 119.950 -0.068 0.000 2.551 137 F HA 0.446 4.974 4.527 0.001 0.000 0.316 137 F C 0.318 176.047 175.800 -0.120 0.000 1.089 137 F CA -0.974 56.954 58.000 -0.119 0.000 0.915 137 F CB 1.878 40.781 39.000 -0.162 0.000 1.186 137 F HN -0.019 nan 8.300 nan 0.000 0.456 138 V N 3.678 123.603 119.914 0.018 0.000 2.529 138 V HA 0.008 4.130 4.120 0.003 0.000 0.292 138 V C 0.448 176.506 176.094 -0.061 0.000 1.028 138 V CA 0.229 62.524 62.300 -0.008 0.000 1.074 138 V CB 0.876 32.692 31.823 -0.011 0.000 0.958 138 V HN 0.750 nan 8.190 nan 0.000 0.481 139 Q N 3.188 123.023 119.800 0.059 0.000 2.402 139 Q HA 0.371 4.713 4.340 0.003 0.000 0.231 139 Q C -0.260 175.934 176.000 0.323 0.000 0.888 139 Q CA 0.248 56.161 55.803 0.182 0.000 0.938 139 Q CB 0.991 29.828 28.738 0.164 0.000 1.086 139 Q HN 0.574 nan 8.270 nan 0.000 0.543 140 L N -0.091 121.251 121.223 0.199 0.000 2.565 140 L HA 0.397 4.739 4.340 0.003 0.000 0.261 140 L C -1.760 175.176 176.870 0.110 0.000 0.932 140 L CA -0.575 54.363 54.840 0.164 0.000 0.878 140 L CB 2.309 44.441 42.059 0.123 0.000 1.333 140 L HN -0.274 nan 8.230 nan 0.000 0.409 141 V N 4.439 124.411 119.914 0.097 0.000 2.444 141 V HA 0.505 4.627 4.120 0.003 0.000 0.294 141 V C -0.319 175.804 176.094 0.047 0.000 1.022 141 V CA -0.808 61.530 62.300 0.063 0.000 0.850 141 V CB 1.538 33.398 31.823 0.061 0.000 0.992 141 V HN 0.669 nan 8.190 nan 0.000 0.426 142 Q N 2.753 122.574 119.800 0.034 0.000 2.337 142 Q HA 0.408 4.750 4.340 0.003 0.000 0.270 142 Q C 0.486 176.497 176.000 0.020 0.000 1.002 142 Q CA -0.015 55.803 55.803 0.025 0.000 0.888 142 Q CB 1.222 29.971 28.738 0.018 0.000 1.222 142 Q HN 0.904 nan 8.270 nan 0.000 0.400 143 A N 3.225 126.055 122.820 0.017 0.000 2.540 143 A HA 0.047 4.369 4.320 0.003 0.000 0.239 143 A C 0.379 177.968 177.584 0.008 0.000 1.061 143 A CA 0.321 52.365 52.037 0.012 0.000 0.758 143 A CB -0.463 18.543 19.000 0.011 0.000 0.991 143 A HN 0.973 nan 8.150 nan 0.000 0.502 144 N N -0.510 118.193 118.700 0.006 0.000 2.735 144 N HA -0.186 4.556 4.740 0.003 0.000 0.248 144 N C -0.098 175.412 175.510 0.000 0.000 1.083 144 N CA 0.731 53.782 53.050 0.002 0.000 0.703 144 N CB -1.241 37.247 38.487 0.002 0.000 1.005 144 N HN 1.006 nan 8.380 nan 0.000 0.550 145 S N -2.151 113.549 115.700 0.001 0.000 2.664 145 S HA 0.633 5.105 4.470 0.003 0.000 0.304 145 S C -1.892 172.703 174.600 -0.007 0.000 1.099 145 S CA -1.565 56.633 58.200 -0.003 0.000 1.003 145 S CB 2.540 65.740 63.200 0.000 0.000 1.092 145 S HN -0.265 nan 8.310 nan 0.000 0.525 146 P HA -0.099 nan 4.420 nan 0.000 0.216 146 P C 1.480 178.772 177.300 -0.014 0.000 1.150 146 P CA 2.103 65.192 63.100 -0.018 0.000 0.843 146 P CB -0.192 31.491 31.700 -0.028 0.000 0.787 147 A N -0.106 122.709 122.820 -0.010 0.000 1.898 147 A HA -0.166 4.156 4.320 0.003 0.000 0.216 147 A C 2.414 179.998 177.584 0.001 0.000 1.181 147 A CA 2.189 54.224 52.037 -0.005 0.000 0.620 147 A CB -1.614 17.387 19.000 0.001 0.000 0.819 147 A HN 0.330 nan 8.150 nan 0.000 0.442 148 S N -0.001 115.702 115.700 0.005 0.000 2.399 148 S HA -0.061 4.411 4.470 0.003 0.000 0.231 148 S C 1.680 176.282 174.600 0.003 0.000 1.022 148 S CA 1.433 59.638 58.200 0.009 0.000 0.983 148 S CB -0.638 62.568 63.200 0.011 0.000 0.803 148 S HN 0.414 nan 8.310 nan 0.000 0.480 149 L N 1.708 122.930 121.223 -0.002 0.000 2.552 149 L HA 0.146 4.488 4.340 0.003 0.000 0.227 149 L C 1.688 178.554 176.870 -0.007 0.000 1.146 149 L CA 0.386 55.223 54.840 -0.004 0.000 0.858 149 L CB -0.016 42.038 42.059 -0.007 0.000 0.969 149 L HN 0.470 nan 8.230 nan 0.000 0.451 150 V N -4.459 115.450 119.914 -0.007 0.000 3.319 150 V HA 0.532 4.654 4.120 0.003 0.000 0.317 150 V C 1.182 177.271 176.094 -0.008 0.000 1.411 150 V CA 0.244 62.538 62.300 -0.010 0.000 1.112 150 V CB -0.124 31.691 31.823 -0.014 0.000 1.031 150 V HN 0.358 nan 8.190 nan 0.000 0.448 151 G N 0.807 109.606 108.800 -0.002 0.000 2.143 151 G HA2 -0.237 3.725 3.960 0.003 0.000 0.249 151 G HA3 -0.237 3.725 3.960 0.003 0.000 0.249 151 G C -0.040 174.863 174.900 0.005 0.000 0.981 151 G CA 0.325 45.425 45.100 0.001 0.000 0.665 151 G HN 0.587 nan 8.290 nan 0.000 0.528 152 L N 0.655 121.881 121.223 0.005 0.000 2.456 152 L HA 0.543 4.885 4.340 0.003 0.000 0.272 152 L C 1.250 178.139 176.870 0.031 0.000 1.189 152 L CA 0.098 54.944 54.840 0.009 0.000 0.846 152 L CB 0.530 42.591 42.059 0.004 0.000 1.111 152 L HN 0.578 nan 8.230 nan 0.000 0.475 153 R N 2.570 123.096 120.500 0.043 0.000 2.764 153 R HA 0.346 4.688 4.340 0.003 0.000 0.270 153 R C -0.926 175.445 176.300 0.118 0.000 1.014 153 R CA -0.972 55.181 56.100 0.088 0.000 0.904 153 R CB 0.930 31.284 30.300 0.090 0.000 1.236 153 R HN 0.285 nan 8.270 nan 0.000 0.466 154 F N 1.662 121.633 119.950 0.034 0.000 2.604 154 F HA 0.149 4.679 4.527 0.004 0.000 0.390 154 F C 1.371 177.208 175.800 0.063 0.000 1.053 154 F CA 2.582 60.611 58.000 0.048 0.000 1.256 154 F CB 0.341 39.360 39.000 0.032 0.000 0.996 154 F HN 0.971 nan 8.300 nan 0.000 0.564 155 G N 3.263 111.696 108.800 -0.610 0.000 2.225 155 G HA2 -0.282 3.680 3.960 0.003 0.000 0.254 155 G HA3 -0.282 3.680 3.960 0.003 0.000 0.254 155 G C 0.009 174.921 174.900 0.020 0.000 0.988 155 G CA 0.036 44.933 45.100 -0.338 0.000 0.625 155 G HN 0.709 nan 8.290 nan 0.000 0.527 156 D N 0.886 121.282 120.400 -0.007 0.000 2.443 156 D HA 0.343 4.985 4.640 0.003 0.000 0.239 156 D C 0.602 176.856 176.300 -0.078 0.000 1.136 156 D CA 0.503 54.490 54.000 -0.022 0.000 0.879 156 D CB 0.743 41.519 40.800 -0.040 0.000 1.195 156 D HN 0.523 nan 8.370 nan 0.000 0.443 157 Q N 1.090 120.762 119.800 -0.214 0.000 2.290 157 Q HA 0.399 4.741 4.340 0.003 0.000 0.259 157 Q C -1.360 174.395 176.000 -0.408 0.000 0.941 157 Q CA -0.799 54.662 55.803 -0.571 0.000 0.912 157 Q CB 1.249 29.565 28.738 -0.703 0.000 1.244 157 Q HN 0.171 nan 8.270 nan 0.000 0.441 158 V N 6.765 126.421 119.914 -0.430 0.000 2.333 158 V HA 0.118 4.240 4.120 0.003 0.000 0.274 158 V C 1.005 176.900 176.094 -0.333 0.000 1.028 158 V CA -0.124 62.001 62.300 -0.291 0.000 0.851 158 V CB 0.922 32.620 31.823 -0.209 0.000 1.000 158 V HN 0.902 nan 8.190 nan 0.000 0.456 159 L N 2.748 123.808 121.223 -0.273 0.000 2.162 159 L HA 0.165 4.507 4.340 0.003 0.000 0.205 159 L C 0.594 177.299 176.870 -0.276 0.000 1.086 159 L CA 0.869 55.549 54.840 -0.267 0.000 0.778 159 L CB 0.022 41.963 42.059 -0.197 0.000 0.928 159 L HN 0.589 nan 8.230 nan 0.000 0.446 160 Q N -0.725 118.943 119.800 -0.221 0.000 2.379 160 Q HA 0.613 4.955 4.340 0.003 0.000 0.278 160 Q C -1.272 174.655 176.000 -0.123 0.000 1.068 160 Q CA -0.102 55.588 55.803 -0.188 0.000 0.816 160 Q CB 3.264 31.935 28.738 -0.112 0.000 1.387 160 Q HN 0.021 nan 8.270 nan 0.000 0.413 161 I N 2.088 122.622 120.570 -0.059 0.000 2.466 161 I HA 0.362 4.534 4.170 0.003 0.000 0.289 161 I C -0.435 175.738 176.117 0.092 0.000 1.026 161 I CA -0.783 60.547 61.300 0.050 0.000 1.078 161 I CB 1.692 39.788 38.000 0.160 0.000 1.249 161 I HN 0.603 nan 8.210 nan 0.000 0.429 162 N N 4.863 123.602 118.700 0.066 0.000 2.710 162 N HA -0.214 4.528 4.740 0.003 0.000 0.249 162 N C 0.926 176.473 175.510 0.060 0.000 1.059 162 N CA 1.428 54.521 53.050 0.071 0.000 0.720 162 N CB -0.839 37.707 38.487 0.097 0.000 0.983 162 N HN 1.191 nan 8.380 nan 0.000 0.544 163 G N -1.641 107.179 108.800 0.033 0.000 2.199 163 G HA2 -0.309 3.653 3.960 0.003 0.000 0.254 163 G HA3 -0.309 3.653 3.960 0.003 0.000 0.254 163 G C -0.275 174.637 174.900 0.020 0.000 0.982 163 G CA 0.517 45.627 45.100 0.017 0.000 0.632 163 G HN 0.432 nan 8.290 nan 0.000 0.529 164 E N 1.323 121.554 120.200 0.052 0.000 2.216 164 E HA 0.323 4.675 4.350 0.003 0.000 0.279 164 E C -0.038 176.536 176.600 -0.044 0.000 0.997 164 E CA -0.843 55.606 56.400 0.082 0.000 0.817 164 E CB 0.704 30.544 29.700 0.234 0.000 1.096 164 E HN 0.309 nan 8.360 nan 0.000 0.393 165 N N 1.315 119.959 118.700 -0.093 0.000 2.454 165 N HA -0.027 4.715 4.740 0.003 0.000 0.260 165 N C 0.515 175.623 175.510 -0.671 0.000 1.218 165 N CA 0.047 52.936 53.050 -0.269 0.000 0.904 165 N CB 0.586 38.970 38.487 -0.171 0.000 1.065 165 N HN 0.468 nan 8.380 nan 0.000 0.462 166 C N 0.729 119.467 119.300 -0.937 0.000 2.539 166 C HA 0.163 4.625 4.460 0.003 0.000 0.268 166 C C 1.434 175.817 174.990 -1.011 0.000 1.395 166 C CA -0.610 57.444 59.018 -1.605 0.000 1.757 166 C CB -1.324 25.807 27.740 -1.015 0.000 1.851 166 C HN 0.757 nan 8.230 nan 0.000 0.545 167 A N 0.675 123.173 122.820 -0.537 0.000 2.580 167 A HA 0.385 4.707 4.320 0.003 0.000 0.244 167 A C 1.503 179.007 177.584 -0.133 0.000 1.045 167 A CA 1.186 53.069 52.037 -0.257 0.000 0.761 167 A CB -0.630 18.276 19.000 -0.158 0.000 0.962 167 A HN 1.538 nan 8.150 nan 0.000 0.512 168 G N 1.231 110.017 108.800 -0.023 0.000 2.184 168 G HA2 -0.241 3.721 3.960 0.003 0.000 0.264 168 G HA3 -0.241 3.721 3.960 0.003 0.000 0.264 168 G C 0.056 175.092 174.900 0.226 0.000 0.975 168 G CA 0.337 45.491 45.100 0.090 0.000 0.642 168 G HN 0.792 nan 8.290 nan 0.000 0.536 169 W N 2.393 123.700 121.300 0.012 0.000 2.181 169 W HA 0.557 5.219 4.660 0.003 0.000 0.335 169 W C 1.323 177.857 176.519 0.025 0.000 1.310 169 W CA -0.525 56.829 57.345 0.015 0.000 1.226 169 W CB 0.301 29.767 29.460 0.010 0.000 1.155 169 W HN 0.550 nan 8.180 nan 0.000 0.565 170 S N 0.717 116.557 115.700 0.232 0.000 2.624 170 S HA 0.160 4.632 4.470 0.003 0.000 0.263 170 S C 1.095 175.790 174.600 0.157 0.000 1.287 170 S CA -0.192 58.095 58.200 0.146 0.000 0.990 170 S CB 1.170 64.416 63.200 0.078 0.000 0.950 170 S HN 0.354 nan 8.310 nan 0.000 0.561 171 S N 0.974 116.748 115.700 0.122 0.000 2.382 171 S HA -0.115 4.357 4.470 0.003 0.000 0.228 171 S C 1.272 175.937 174.600 0.109 0.000 1.027 171 S CA 1.497 59.772 58.200 0.124 0.000 0.991 171 S CB -0.657 62.602 63.200 0.097 0.000 0.823 171 S HN 0.783 nan 8.310 nan 0.000 0.469 172 D N 1.031 121.465 120.400 0.057 0.000 2.144 172 D HA -0.055 4.587 4.640 0.003 0.000 0.200 172 D C 1.865 178.181 176.300 0.026 0.000 0.978 172 D CA 0.910 54.920 54.000 0.018 0.000 0.833 172 D CB -0.221 40.564 40.800 -0.024 0.000 0.961 172 D HN 0.374 nan 8.370 nan 0.000 0.470 173 K N 0.722 121.117 120.400 -0.007 0.000 2.057 173 K HA -0.093 4.229 4.320 0.003 0.000 0.207 173 K C 1.992 178.511 176.600 -0.135 0.000 1.049 173 K CA 1.308 57.516 56.287 -0.132 0.000 0.931 173 K CB -0.045 32.310 32.500 -0.242 0.000 0.714 173 K HN 0.021 nan 8.250 nan 0.000 0.440 174 A N 1.063 123.926 122.820 0.072 0.000 1.902 174 A HA -0.233 4.089 4.320 0.003 0.000 0.217 174 A C 2.170 179.830 177.584 0.126 0.000 1.181 174 A CA 1.710 53.867 52.037 0.199 0.000 0.623 174 A CB -1.000 18.199 19.000 0.331 0.000 0.818 174 A HN 0.556 nan 8.150 nan 0.000 0.443 175 H N 0.077 119.166 119.070 0.031 0.000 2.319 175 H HA -0.128 4.429 4.556 0.003 0.000 0.299 175 H C 2.073 177.393 175.328 -0.015 0.000 1.092 175 H CA 2.114 58.172 56.048 0.017 0.000 1.302 175 H CB -0.137 29.634 29.762 0.016 0.000 1.373 175 H HN 0.553 nan 8.280 nan 0.000 0.497 176 K N 0.142 120.625 120.400 0.138 0.000 2.057 176 K HA -0.082 4.240 4.320 0.003 0.000 0.207 176 K C 2.309 178.881 176.600 -0.047 0.000 1.049 176 K CA 1.273 57.587 56.287 0.046 0.000 0.931 176 K CB 0.061 32.550 32.500 -0.019 0.000 0.714 176 K HN 0.079 nan 8.250 nan 0.000 0.440 177 V N 1.712 121.561 119.914 -0.108 0.000 2.343 177 V HA -0.261 3.861 4.120 0.003 0.000 0.247 177 V C 2.286 178.359 176.094 -0.034 0.000 1.051 177 V CA 1.604 63.833 62.300 -0.118 0.000 1.036 177 V CB -0.337 31.346 31.823 -0.235 0.000 0.654 177 V HN 0.324 nan 8.190 nan 0.000 0.451 178 L N -0.300 120.906 121.223 -0.028 0.000 2.027 178 L HA -0.181 4.161 4.340 0.003 0.000 0.206 178 L C 2.602 179.429 176.870 -0.073 0.000 1.074 178 L CA 1.895 56.710 54.840 -0.041 0.000 0.745 178 L CB -0.683 41.335 42.059 -0.068 0.000 0.898 178 L HN 0.295 nan 8.230 nan 0.000 0.433 179 K N 0.219 120.549 120.400 -0.116 0.000 2.074 179 K HA -0.239 4.083 4.320 0.003 0.000 0.209 179 K C 1.996 178.577 176.600 -0.032 0.000 1.048 179 K CA 1.661 57.895 56.287 -0.088 0.000 0.926 179 K CB 0.024 32.483 32.500 -0.069 0.000 0.713 179 K HN 0.405 nan 8.250 nan 0.000 0.444 180 Q N -0.327 119.462 119.800 -0.018 0.000 2.424 180 Q HA 0.133 4.475 4.340 0.003 0.000 0.204 180 Q C 0.117 176.134 176.000 0.028 0.000 0.933 180 Q CA 0.022 55.827 55.803 0.003 0.000 0.929 180 Q CB 0.505 29.239 28.738 -0.007 0.000 1.037 180 Q HN 0.265 nan 8.270 nan 0.000 0.511 181 A N 1.355 124.189 122.820 0.024 0.000 2.488 181 A HA 0.053 4.375 4.320 0.003 0.000 0.249 181 A C -0.214 177.426 177.584 0.095 0.000 1.083 181 A CA -0.350 51.724 52.037 0.062 0.000 0.768 181 A CB -0.247 18.776 19.000 0.040 0.000 1.017 181 A HN 0.325 nan 8.150 nan 0.000 0.496 182 F N 3.336 123.283 119.950 -0.005 0.000 2.580 182 F HA 0.237 4.766 4.527 0.003 0.000 0.398 182 F C 1.246 177.043 175.800 -0.004 0.000 1.023 182 F CA 0.540 58.538 58.000 -0.004 0.000 1.188 182 F CB 0.324 39.323 39.000 -0.001 0.000 1.005 182 F HN 0.543 nan 8.300 nan 0.000 0.546 183 G N 4.666 113.159 108.800 -0.511 0.000 2.448 183 G HA2 -0.149 3.813 3.960 0.003 0.000 0.218 183 G HA3 -0.149 3.813 3.960 0.003 0.000 0.218 183 G C 1.202 175.744 174.900 -0.597 0.000 1.135 183 G CA 0.299 45.139 45.100 -0.434 0.000 0.784 183 G HN 0.655 nan 8.290 nan 0.000 0.543 184 E N -0.250 119.273 120.200 -1.129 0.000 2.358 184 E HA 0.031 4.383 4.350 0.003 0.000 0.195 184 E C 0.713 177.066 176.600 -0.413 0.000 1.010 184 E CA 0.548 56.551 56.400 -0.662 0.000 0.856 184 E CB 0.302 29.698 29.700 -0.506 0.000 0.795 184 E HN 0.417 nan 8.360 nan 0.000 0.504 185 K N 0.742 120.879 120.400 -0.439 0.000 2.731 185 K HA 0.301 4.623 4.320 0.003 0.000 0.257 185 K C -1.552 175.028 176.600 -0.033 0.000 1.032 185 K CA -0.179 56.049 56.287 -0.098 0.000 0.983 185 K CB 0.547 33.095 32.500 0.079 0.000 1.248 185 K HN -0.144 nan 8.250 nan 0.000 0.484 186 I N 3.819 124.363 120.570 -0.044 0.000 2.382 186 I HA 0.190 4.362 4.170 0.003 0.000 0.286 186 I C 0.292 176.411 176.117 0.004 0.000 1.002 186 I CA -0.759 60.539 61.300 -0.002 0.000 1.135 186 I CB 1.979 39.967 38.000 -0.020 0.000 1.288 186 I HN 0.537 nan 8.210 nan 0.000 0.448 187 T N 4.328 118.896 114.554 0.022 0.000 2.882 187 T HA 0.767 5.119 4.350 0.003 0.000 0.287 187 T C -0.353 174.349 174.700 0.003 0.000 0.992 187 T CA -0.695 61.411 62.100 0.010 0.000 1.076 187 T CB 1.391 70.268 68.868 0.015 0.000 0.961 187 T HN 0.456 nan 8.240 nan 0.000 0.490 188 M N 1.917 121.508 119.600 -0.015 0.000 2.501 188 M HA 0.377 4.859 4.480 0.003 0.000 0.293 188 M C -0.877 175.395 176.300 -0.048 0.000 1.192 188 M CA -0.736 54.544 55.300 -0.032 0.000 0.886 188 M CB 3.064 35.643 32.600 -0.035 0.000 1.710 188 M HN 0.602 nan 8.290 nan 0.000 0.457 189 T N 3.729 118.240 114.554 -0.070 0.000 2.770 189 T HA 0.615 4.967 4.350 0.003 0.000 0.283 189 T C -0.572 174.066 174.700 -0.104 0.000 0.988 189 T CA -0.485 61.567 62.100 -0.079 0.000 0.957 189 T CB 0.697 69.514 68.868 -0.085 0.000 0.930 189 T HN 0.318 nan 8.240 nan 0.000 0.443 190 I N 3.233 123.747 120.570 -0.094 0.000 2.406 190 I HA 0.429 4.601 4.170 0.003 0.000 0.290 190 I C 0.300 176.352 176.117 -0.109 0.000 0.999 190 I CA -0.880 60.355 61.300 -0.107 0.000 1.124 190 I CB 1.799 39.751 38.000 -0.080 0.000 1.289 190 I HN 0.519 nan 8.210 nan 0.000 0.441 191 R N 5.011 125.427 120.500 -0.139 0.000 2.207 191 R HA 0.252 4.594 4.340 0.003 0.000 0.334 191 R C -0.793 175.438 176.300 -0.114 0.000 1.013 191 R CA -0.578 55.444 56.100 -0.130 0.000 0.858 191 R CB 0.730 30.934 30.300 -0.160 0.000 1.094 191 R HN 0.468 nan 8.270 nan 0.000 0.457 192 D N 3.448 123.796 120.400 -0.086 0.000 2.455 192 D HA -0.057 4.585 4.640 0.003 0.000 0.241 192 D C 0.134 176.393 176.300 -0.069 0.000 1.138 192 D CA 0.257 54.219 54.000 -0.062 0.000 0.877 192 D CB 0.596 41.369 40.800 -0.046 0.000 1.187 192 D HN 0.459 nan 8.370 nan 0.000 0.451 193 R N 2.910 123.387 120.500 -0.037 0.000 4.470 193 R HA -0.123 4.219 4.340 0.003 0.000 0.158 193 R C -2.119 174.130 176.300 -0.085 0.000 0.332 193 R CA -0.501 55.588 56.100 -0.020 0.000 0.887 193 R CB -0.129 30.184 30.300 0.022 0.000 0.993 193 R HN 0.204 nan 8.270 nan 0.000 0.256 194 P HA 0.018 nan 4.420 nan 0.000 0.275 194 P C -0.316 176.701 177.300 -0.472 0.000 1.228 194 P CA -0.167 62.617 63.100 -0.527 0.000 0.786 194 P CB 0.206 31.393 31.700 -0.853 0.000 0.927 195 F N -2.697 117.269 119.950 0.027 0.000 2.746 195 F HA -0.185 4.343 4.527 0.002 0.000 0.315 195 F C 0.712 176.531 175.800 0.031 0.000 0.666 195 F CA 0.422 58.434 58.000 0.019 0.000 1.381 195 F CB -2.585 36.407 39.000 -0.013 0.000 1.739 195 F HN 0.347 nan 8.300 nan 0.000 0.322 196 E N 1.250 121.531 120.200 0.135 0.000 2.392 196 E HA 0.390 4.742 4.350 0.003 0.000 0.264 196 E C 0.296 176.959 176.600 0.105 0.000 1.024 196 E CA -0.407 56.059 56.400 0.110 0.000 0.903 196 E CB 0.720 30.457 29.700 0.062 0.000 0.963 196 E HN 0.249 nan 8.360 nan 0.000 0.432 197 R N 1.748 122.307 120.500 0.098 0.000 2.574 197 R HA 0.337 4.679 4.340 0.003 0.000 0.288 197 R C -1.582 174.738 176.300 0.033 0.000 1.004 197 R CA -0.397 55.742 56.100 0.064 0.000 0.895 197 R CB 2.072 32.412 30.300 0.066 0.000 1.191 197 R HN 0.421 nan 8.270 nan 0.000 0.444 198 T N 5.125 119.689 114.554 0.017 0.000 2.779 198 T HA 0.549 4.901 4.350 0.003 0.000 0.280 198 T C -0.220 174.474 174.700 -0.010 0.000 0.987 198 T CA -0.370 61.730 62.100 0.001 0.000 0.966 198 T CB 0.481 69.351 68.868 0.004 0.000 0.933 198 T HN 0.374 nan 8.240 nan 0.000 0.442 199 I N 2.725 123.278 120.570 -0.028 0.000 2.436 199 I HA 0.310 4.482 4.170 0.003 0.000 0.289 199 I C 0.087 176.185 176.117 -0.032 0.000 1.010 199 I CA -0.695 60.587 61.300 -0.030 0.000 1.098 199 I CB 2.091 40.059 38.000 -0.054 0.000 1.266 199 I HN 0.486 nan 8.210 nan 0.000 0.434 200 T N 7.403 121.945 114.554 -0.020 0.000 2.749 200 T HA 0.614 4.966 4.350 0.003 0.000 0.287 200 T C -0.126 174.543 174.700 -0.051 0.000 0.970 200 T CA -0.348 61.721 62.100 -0.052 0.000 0.980 200 T CB 0.846 69.695 68.868 -0.032 0.000 0.924 200 T HN 0.387 nan 8.240 nan 0.000 0.456 201 M N 2.014 121.540 119.600 -0.123 0.000 2.796 201 M HA 0.527 5.009 4.480 0.003 0.000 0.303 201 M C -1.003 175.113 176.300 -0.308 0.000 1.240 201 M CA -0.888 54.379 55.300 -0.055 0.000 0.831 201 M CB 1.966 34.595 32.600 0.048 0.000 1.750 201 M HN 0.603 nan 8.290 nan 0.000 0.484 202 H N -0.143 118.956 119.070 0.048 0.000 2.689 202 H HA 0.357 4.915 4.556 0.003 0.000 0.346 202 H C -1.239 174.114 175.328 0.041 0.000 1.037 202 H CA -0.859 55.211 56.048 0.037 0.000 1.234 202 H CB 1.284 31.061 29.762 0.026 0.000 1.572 202 H HN 0.352 nan 8.280 nan 0.000 0.524 203 K N 2.514 122.978 120.400 0.107 0.000 2.436 203 K HA 0.030 4.352 4.320 0.003 0.000 0.275 203 K C 0.047 176.687 176.600 0.067 0.000 0.999 203 K CA -0.077 56.251 56.287 0.069 0.000 0.980 203 K CB 0.466 32.980 32.500 0.023 0.000 0.919 203 K HN 0.689 nan 8.250 nan 0.000 0.484 204 D N 0.259 120.688 120.400 0.048 0.000 2.507 204 D HA 0.054 4.696 4.640 0.003 0.000 0.280 204 D C 0.524 176.823 176.300 -0.001 0.000 1.219 204 D CA -0.565 53.455 54.000 0.034 0.000 1.085 204 D CB 0.188 41.016 40.800 0.046 0.000 1.134 204 D HN 0.192 nan 8.370 nan 0.000 0.583 205 S N -1.646 114.053 115.700 -0.002 0.000 2.465 205 S HA -0.128 4.344 4.470 0.003 0.000 0.241 205 S C 1.678 176.253 174.600 -0.041 0.000 1.000 205 S CA 1.596 59.787 58.200 -0.015 0.000 0.964 205 S CB -0.688 62.509 63.200 -0.005 0.000 0.763 205 S HN 0.756 nan 8.310 nan 0.000 0.512 206 T N -2.243 112.273 114.554 -0.063 0.000 3.060 206 T HA 0.404 4.756 4.350 0.003 0.000 0.249 206 T C 1.388 175.883 174.700 -0.340 0.000 1.079 206 T CA 0.822 62.835 62.100 -0.145 0.000 1.013 206 T CB 0.247 69.070 68.868 -0.075 0.000 0.975 206 T HN 0.478 nan 8.240 nan 0.000 0.518 207 G N 1.257 109.911 108.800 -0.244 0.000 2.143 207 G HA2 -0.188 3.774 3.960 0.003 0.000 0.249 207 G HA3 -0.188 3.774 3.960 0.003 0.000 0.249 207 G C -0.223 174.503 174.900 -0.291 0.000 0.981 207 G CA 0.045 44.983 45.100 -0.270 0.000 0.665 207 G HN 0.713 nan 8.290 nan 0.000 0.528 208 H N -0.677 118.388 119.070 -0.009 0.000 2.492 208 H HA 0.532 5.090 4.556 0.003 0.000 0.345 208 H C 1.402 176.731 175.328 0.002 0.000 1.136 208 H CA 0.048 56.080 56.048 -0.026 0.000 1.202 208 H CB 1.955 31.696 29.762 -0.035 0.000 1.524 208 H HN 0.423 nan 8.280 nan 0.000 0.506 209 V N -0.027 119.970 119.914 0.138 0.000 2.992 209 V HA 0.358 4.480 4.120 0.003 0.000 0.250 209 V C 1.061 177.252 176.094 0.162 0.000 1.090 209 V CA 0.931 63.317 62.300 0.144 0.000 1.101 209 V CB 0.089 32.017 31.823 0.176 0.000 0.743 209 V HN 0.980 nan 8.190 nan 0.000 0.468 210 G N 0.802 109.668 108.800 0.110 0.000 2.462 210 G HA2 0.002 3.964 3.960 0.003 0.000 0.124 210 G HA3 0.002 3.964 3.960 0.003 0.000 0.124 210 G C -0.591 174.423 174.900 0.190 0.000 1.062 210 G CA -0.188 44.971 45.100 0.099 0.000 0.764 210 G HN 1.453 nan 8.290 nan 0.000 0.485 211 F N -0.964 119.005 119.950 0.032 0.000 2.645 211 F HA 0.888 5.417 4.527 0.004 0.000 0.310 211 F C -0.875 174.969 175.800 0.074 0.000 1.102 211 F CA -2.166 55.862 58.000 0.048 0.000 0.952 211 F CB 1.105 40.143 39.000 0.064 0.000 1.326 211 F HN 0.006 nan 8.300 nan 0.000 0.456 212 I N 2.817 123.542 120.570 0.258 0.000 2.562 212 I HA 0.597 4.769 4.170 0.003 0.000 0.301 212 I C -0.624 175.731 176.117 0.397 0.000 1.003 212 I CA -0.998 60.388 61.300 0.142 0.000 1.127 212 I CB 1.475 39.489 38.000 0.023 0.000 1.304 212 I HN 0.837 nan 8.210 nan 0.000 0.446 213 F N 2.608 122.650 119.950 0.154 0.000 2.645 213 F HA 0.802 5.331 4.527 0.003 0.000 0.310 213 F C -0.984 174.860 175.800 0.074 0.000 1.102 213 F CA -0.991 57.104 58.000 0.159 0.000 0.952 213 F CB 2.018 41.169 39.000 0.251 0.000 1.326 213 F HN 0.394 nan 8.300 nan 0.000 0.456 214 K N 1.585 122.071 120.400 0.143 0.000 2.543 214 K HA 0.364 4.686 4.320 0.003 0.000 0.255 214 K C -1.071 175.609 176.600 0.133 0.000 0.934 214 K CA -0.824 55.483 56.287 0.033 0.000 0.810 214 K CB 1.538 34.027 32.500 -0.018 0.000 1.315 214 K HN 0.896 nan 8.250 nan 0.000 0.433 215 N N 2.308 121.075 118.700 0.112 0.000 2.698 215 N HA -0.258 4.484 4.740 0.003 0.000 0.258 215 N C 0.411 175.996 175.510 0.125 0.000 0.978 215 N CA 1.181 54.294 53.050 0.105 0.000 0.777 215 N CB -0.847 37.674 38.487 0.058 0.000 0.907 215 N HN 1.004 nan 8.380 nan 0.000 0.543 216 G N -0.835 108.102 108.800 0.227 0.000 2.155 216 G HA2 -0.393 3.569 3.960 0.003 0.000 0.257 216 G HA3 -0.393 3.569 3.960 0.003 0.000 0.257 216 G C -0.009 174.939 174.900 0.079 0.000 0.983 216 G CA 0.835 46.007 45.100 0.121 0.000 0.676 216 G HN 0.678 nan 8.290 nan 0.000 0.528 217 K N 0.144 120.643 120.400 0.165 0.000 2.397 217 K HA 0.665 4.987 4.320 0.003 0.000 0.253 217 K C 0.441 177.156 176.600 0.193 0.000 0.932 217 K CA -1.269 55.090 56.287 0.120 0.000 0.795 217 K CB 0.990 33.542 32.500 0.085 0.000 1.159 217 K HN 0.114 nan 8.250 nan 0.000 0.424 218 I N 3.810 124.461 120.570 0.134 0.000 2.618 218 I HA -0.058 4.114 4.170 0.003 0.000 0.284 218 I C 1.305 177.507 176.117 0.142 0.000 1.146 218 I CA 0.446 61.838 61.300 0.152 0.000 1.425 218 I CB 1.128 39.099 38.000 -0.049 0.000 1.383 218 I HN 0.872 nan 8.210 nan 0.000 0.562 219 T N -0.283 114.374 114.554 0.171 0.000 2.955 219 T HA 0.205 4.557 4.350 0.003 0.000 0.251 219 T C 0.388 175.140 174.700 0.086 0.000 1.002 219 T CA 0.195 62.358 62.100 0.106 0.000 0.970 219 T CB 0.290 69.208 68.868 0.083 0.000 1.091 219 T HN 0.637 nan 8.240 nan 0.000 0.495 220 S N 0.782 116.552 115.700 0.116 0.000 2.565 220 S HA 0.726 5.198 4.470 0.003 0.000 0.269 220 S C -1.803 172.873 174.600 0.126 0.000 1.153 220 S CA -1.086 57.166 58.200 0.087 0.000 0.835 220 S CB 1.667 64.899 63.200 0.054 0.000 1.122 220 S HN 0.157 nan 8.310 nan 0.000 0.462 221 I N 2.212 122.834 120.570 0.087 0.000 2.406 221 I HA 0.402 4.574 4.170 0.003 0.000 0.290 221 I C -0.223 175.936 176.117 0.070 0.000 0.999 221 I CA -1.015 60.345 61.300 0.099 0.000 1.124 221 I CB 1.531 39.563 38.000 0.055 0.000 1.289 221 I HN 0.607 nan 8.210 nan 0.000 0.441 222 V N 6.105 126.064 119.914 0.076 0.000 2.555 222 V HA 0.101 4.223 4.120 0.003 0.000 0.286 222 V C 0.919 177.037 176.094 0.040 0.000 1.044 222 V CA -0.645 61.680 62.300 0.042 0.000 1.026 222 V CB 0.723 32.562 31.823 0.028 0.000 0.981 222 V HN 0.686 nan 8.190 nan 0.000 0.480 223 K N 3.738 124.154 120.400 0.027 0.000 2.489 223 K HA -0.038 4.284 4.320 0.003 0.000 0.278 223 K C 0.279 176.896 176.600 0.028 0.000 1.000 223 K CA 0.268 56.569 56.287 0.024 0.000 1.012 223 K CB 0.054 32.564 32.500 0.016 0.000 0.903 223 K HN 0.846 nan 8.250 nan 0.000 0.485 224 D N 0.902 121.319 120.400 0.028 0.000 3.012 224 D HA -0.167 4.475 4.640 0.003 0.000 0.222 224 D C -0.264 176.059 176.300 0.039 0.000 1.167 224 D CA 1.532 55.549 54.000 0.029 0.000 0.854 224 D CB -1.335 39.479 40.800 0.023 0.000 1.107 224 D HN 0.616 nan 8.370 nan 0.000 0.421 225 S N -2.391 113.339 115.700 0.050 0.000 2.730 225 S HA 0.572 5.044 4.470 0.003 0.000 0.284 225 S C 1.406 176.051 174.600 0.075 0.000 1.153 225 S CA 0.141 58.381 58.200 0.067 0.000 0.995 225 S CB 2.260 65.508 63.200 0.081 0.000 1.058 225 S HN -0.039 nan 8.310 nan 0.000 0.552 226 S N 0.439 116.196 115.700 0.095 0.000 2.383 226 S HA -0.111 4.361 4.470 0.003 0.000 0.229 226 S C 2.038 176.698 174.600 0.100 0.000 1.030 226 S CA 1.461 59.725 58.200 0.108 0.000 1.002 226 S CB -1.254 62.031 63.200 0.141 0.000 0.829 226 S HN 0.941 nan 8.310 nan 0.000 0.467 227 A N 1.149 124.041 122.820 0.119 0.000 1.902 227 A HA 0.184 4.506 4.320 0.003 0.000 0.217 227 A C 2.434 180.051 177.584 0.055 0.000 1.181 227 A CA 1.829 53.929 52.037 0.104 0.000 0.623 227 A CB -1.300 17.814 19.000 0.190 0.000 0.818 227 A HN 0.707 nan 8.150 nan 0.000 0.443 228 A N -0.156 122.700 122.820 0.059 0.000 1.877 228 A HA -0.166 4.156 4.320 0.003 0.000 0.216 228 A C 2.250 179.849 177.584 0.026 0.000 1.186 228 A CA 1.514 53.572 52.037 0.035 0.000 0.620 228 A CB -0.493 18.529 19.000 0.037 0.000 0.822 228 A HN 0.534 nan 8.150 nan 0.000 0.443 229 R N -0.318 120.204 120.500 0.036 0.000 2.096 229 R HA -0.058 4.284 4.340 0.003 0.000 0.235 229 R C 0.733 177.049 176.300 0.026 0.000 1.127 229 R CA 1.349 57.467 56.100 0.030 0.000 0.968 229 R CB -0.261 30.063 30.300 0.039 0.000 0.861 229 R HN 0.490 nan 8.270 nan 0.000 0.440 230 N N -0.137 118.581 118.700 0.029 0.000 2.268 230 N HA 0.030 4.772 4.740 0.003 0.000 0.204 230 N C 0.317 175.822 175.510 -0.009 0.000 1.124 230 N CA 0.666 53.728 53.050 0.019 0.000 0.838 230 N CB 1.294 39.802 38.487 0.034 0.000 0.994 230 N HN 0.332 nan 8.380 nan 0.000 0.489 231 G N 1.639 110.430 108.800 -0.015 0.000 2.273 231 G HA2 -0.284 3.678 3.960 0.003 0.000 0.280 231 G HA3 -0.284 3.678 3.960 0.003 0.000 0.280 231 G C 0.020 174.871 174.900 -0.081 0.000 1.047 231 G CA -0.037 45.039 45.100 -0.039 0.000 0.869 231 G HN 0.332 nan 8.290 nan 0.000 0.502 232 L N -0.192 120.979 121.223 -0.086 0.000 2.490 232 L HA 0.582 4.924 4.340 0.003 0.000 0.274 232 L C 0.594 177.353 176.870 -0.186 0.000 1.201 232 L CA 0.196 54.941 54.840 -0.158 0.000 0.869 232 L CB 0.508 42.467 42.059 -0.166 0.000 1.123 232 L HN 0.231 nan 8.230 nan 0.000 0.484 233 L N 3.752 124.789 121.223 -0.311 0.000 2.330 233 L HA 0.575 4.917 4.340 0.003 0.000 0.271 233 L C 0.520 177.233 176.870 -0.262 0.000 1.013 233 L CA -0.798 53.834 54.840 -0.347 0.000 0.816 233 L CB 1.859 43.528 42.059 -0.650 0.000 1.287 233 L HN 0.750 nan 8.230 nan 0.000 0.435 234 T N -2.453 112.048 114.554 -0.088 0.000 2.849 234 T HA 0.307 4.659 4.350 0.003 0.000 0.276 234 T C 0.257 175.049 174.700 0.154 0.000 0.971 234 T CA -0.489 61.627 62.100 0.027 0.000 0.949 234 T CB 1.056 69.945 68.868 0.035 0.000 1.093 234 T HN 0.588 nan 8.240 nan 0.000 0.545 235 E N -0.649 119.627 120.200 0.128 0.000 2.440 235 E HA -0.184 4.168 4.350 0.003 0.000 0.246 235 E C -0.952 175.732 176.600 0.139 0.000 1.165 235 E CA 0.942 57.410 56.400 0.113 0.000 0.726 235 E CB -2.225 27.520 29.700 0.075 0.000 1.271 235 E HN 0.749 nan 8.360 nan 0.000 0.397 236 H N -0.225 118.834 119.070 -0.018 0.000 2.529 236 H HA 0.405 4.963 4.556 0.003 0.000 0.348 236 H C 0.066 175.379 175.328 -0.025 0.000 1.079 236 H CA -0.941 55.092 56.048 -0.025 0.000 1.198 236 H CB 0.922 30.653 29.762 -0.052 0.000 1.521 236 H HN -0.023 nan 8.280 nan 0.000 0.514 237 N N 2.907 121.628 118.700 0.035 0.000 2.497 237 N HA 0.115 4.857 4.740 0.003 0.000 0.271 237 N C -0.106 175.389 175.510 -0.026 0.000 1.142 237 N CA -0.038 53.011 53.050 -0.003 0.000 0.965 237 N CB 1.053 39.538 38.487 -0.004 0.000 1.077 237 N HN 0.501 nan 8.380 nan 0.000 0.462 238 I N 2.010 122.526 120.570 -0.090 0.000 2.379 238 I HA 0.028 4.200 4.170 0.003 0.000 0.290 238 I C 1.063 177.095 176.117 -0.141 0.000 1.063 238 I CA -0.453 60.772 61.300 -0.126 0.000 1.351 238 I CB 0.363 38.248 38.000 -0.191 0.000 1.410 238 I HN 0.525 nan 8.210 nan 0.000 0.505 239 C N 4.463 123.711 119.300 -0.085 0.000 2.587 239 C HA 0.146 4.608 4.460 0.003 0.000 0.287 239 C C 0.804 175.759 174.990 -0.057 0.000 1.374 239 C CA 0.201 59.176 59.018 -0.070 0.000 1.770 239 C CB -0.670 27.100 27.740 0.050 0.000 2.137 239 C HN 0.699 nan 8.230 nan 0.000 0.550 240 E N -0.516 119.662 120.200 -0.037 0.000 2.293 240 E HA 0.666 5.018 4.350 0.003 0.000 0.270 240 E C -1.231 175.346 176.600 -0.038 0.000 0.879 240 E CA -0.001 56.381 56.400 -0.030 0.000 0.756 240 E CB 1.574 31.269 29.700 -0.008 0.000 1.208 240 E HN 0.243 nan 8.360 nan 0.000 0.428 241 I N 2.669 123.218 120.570 -0.036 0.000 2.418 241 I HA 0.302 4.474 4.170 0.003 0.000 0.287 241 I C -0.418 175.687 176.117 -0.019 0.000 1.008 241 I CA -0.826 60.457 61.300 -0.028 0.000 1.104 241 I CB 1.359 39.342 38.000 -0.028 0.000 1.264 241 I HN 0.443 nan 8.210 nan 0.000 0.438 242 N N 5.073 123.763 118.700 -0.017 0.000 2.716 242 N HA -0.214 4.528 4.740 0.003 0.000 0.250 242 N C 0.908 176.411 175.510 -0.011 0.000 1.033 242 N CA 1.383 54.424 53.050 -0.015 0.000 0.727 242 N CB -0.990 37.490 38.487 -0.013 0.000 0.950 242 N HN 1.183 nan 8.380 nan 0.000 0.541 243 G N -1.069 107.726 108.800 -0.009 0.000 2.225 243 G HA2 -0.373 3.589 3.960 0.003 0.000 0.254 243 G HA3 -0.373 3.589 3.960 0.003 0.000 0.254 243 G C -0.127 174.770 174.900 -0.004 0.000 0.988 243 G CA 0.594 45.691 45.100 -0.005 0.000 0.625 243 G HN 0.669 nan 8.290 nan 0.000 0.527 244 Q N 0.633 120.428 119.800 -0.009 0.000 2.274 244 Q HA 0.465 4.807 4.340 0.003 0.000 0.256 244 Q C 0.220 176.211 176.000 -0.015 0.000 0.927 244 Q CA -0.749 55.048 55.803 -0.009 0.000 0.939 244 Q CB 0.485 29.216 28.738 -0.011 0.000 1.201 244 Q HN 0.300 nan 8.270 nan 0.000 0.426 245 N N 2.807 121.501 118.700 -0.010 0.000 2.440 245 N HA -0.041 4.701 4.740 0.003 0.000 0.265 245 N C 0.124 175.614 175.510 -0.033 0.000 1.239 245 N CA 0.187 53.227 53.050 -0.016 0.000 0.909 245 N CB 1.191 39.679 38.487 0.001 0.000 1.066 245 N HN 0.471 nan 8.380 nan 0.000 0.474 246 V N 1.976 121.854 119.914 -0.061 0.000 3.528 246 V HA 0.370 4.492 4.120 0.003 0.000 0.294 246 V C 0.772 176.803 176.094 -0.105 0.000 1.404 246 V CA -0.423 61.832 62.300 -0.075 0.000 1.065 246 V CB -0.368 31.402 31.823 -0.089 0.000 0.904 246 V HN 0.448 nan 8.190 nan 0.000 0.435 247 I N 3.124 123.609 120.570 -0.142 0.000 2.741 247 I HA 0.356 4.528 4.170 0.003 0.000 0.288 247 I C 1.644 177.700 176.117 -0.101 0.000 1.192 247 I CA 1.922 63.099 61.300 -0.206 0.000 1.426 247 I CB -0.237 37.586 38.000 -0.294 0.000 1.367 247 I HN 0.584 nan 8.210 nan 0.000 0.563 248 G N 5.567 114.314 108.800 -0.088 0.000 2.176 248 G HA2 -0.229 3.733 3.960 0.003 0.000 0.253 248 G HA3 -0.229 3.733 3.960 0.003 0.000 0.253 248 G C 0.255 175.146 174.900 -0.015 0.000 0.979 248 G CA -0.320 44.761 45.100 -0.032 0.000 0.641 248 G HN 0.473 nan 8.290 nan 0.000 0.530 249 L N 0.274 121.485 121.223 -0.021 0.000 2.399 249 L HA 0.516 4.858 4.340 0.003 0.000 0.266 249 L C 0.724 177.608 176.870 0.023 0.000 1.114 249 L CA -1.039 53.802 54.840 0.001 0.000 0.804 249 L CB 0.744 42.800 42.059 -0.004 0.000 1.146 249 L HN -0.099 nan 8.230 nan 0.000 0.451 250 K N 1.063 121.485 120.400 0.038 0.000 2.276 250 K HA 0.034 4.356 4.320 0.003 0.000 0.259 250 K C 0.649 177.314 176.600 0.109 0.000 1.001 250 K CA -0.208 56.114 56.287 0.058 0.000 0.927 250 K CB 0.309 32.835 32.500 0.044 0.000 0.969 250 K HN 0.372 nan 8.250 nan 0.000 0.490 251 D N 0.178 120.666 120.400 0.146 0.000 2.123 251 D HA -0.162 4.480 4.640 0.003 0.000 0.196 251 D C 1.444 177.885 176.300 0.234 0.000 0.992 251 D CA 1.839 56.010 54.000 0.284 0.000 0.833 251 D CB -0.110 40.769 40.800 0.131 0.000 0.954 251 D HN 0.585 nan 8.370 nan 0.000 0.455 252 S N 0.092 115.857 115.700 0.108 0.000 2.423 252 S HA -0.164 4.308 4.470 0.003 0.000 0.231 252 S C 1.881 176.536 174.600 0.092 0.000 1.014 252 S CA 0.709 58.958 58.200 0.081 0.000 0.965 252 S CB -0.341 62.881 63.200 0.037 0.000 0.785 252 S HN 0.309 nan 8.310 nan 0.000 0.495 253 Q N 0.877 120.727 119.800 0.083 0.000 2.046 253 Q HA 0.090 4.432 4.340 0.003 0.000 0.200 253 Q C 2.245 178.285 176.000 0.066 0.000 0.975 253 Q CA 1.514 57.353 55.803 0.060 0.000 0.836 253 Q CB -0.448 28.314 28.738 0.039 0.000 0.896 253 Q HN 0.577 nan 8.270 nan 0.000 0.428 254 I N 0.863 121.487 120.570 0.090 0.000 2.208 254 I HA -0.314 3.858 4.170 0.003 0.000 0.245 254 I C 2.457 178.630 176.117 0.093 0.000 1.097 254 I CA 1.027 62.346 61.300 0.031 0.000 1.363 254 I CB -0.479 37.475 38.000 -0.077 0.000 1.051 254 I HN 0.182 nan 8.210 nan 0.000 0.413 255 A N 0.343 123.325 122.820 0.270 0.000 1.908 255 A HA -0.309 4.013 4.320 0.003 0.000 0.218 255 A C 2.048 179.695 177.584 0.106 0.000 1.181 255 A CA 2.331 54.510 52.037 0.237 0.000 0.627 255 A CB -0.689 18.432 19.000 0.201 0.000 0.818 255 A HN 0.426 nan 8.150 nan 0.000 0.445 256 D N -0.095 120.351 120.400 0.077 0.000 2.117 256 D HA -0.115 4.527 4.640 0.003 0.000 0.197 256 D C 1.753 178.071 176.300 0.030 0.000 0.987 256 D CA 1.240 55.266 54.000 0.044 0.000 0.829 256 D CB -0.248 40.572 40.800 0.035 0.000 0.961 256 D HN 0.505 nan 8.370 nan 0.000 0.460 257 I N -0.099 120.487 120.570 0.026 0.000 2.252 257 I HA -0.242 3.930 4.170 0.003 0.000 0.245 257 I C 2.417 178.541 176.117 0.012 0.000 1.102 257 I CA 0.562 61.868 61.300 0.011 0.000 1.385 257 I CB -0.113 37.885 38.000 -0.003 0.000 1.064 257 I HN 0.047 nan 8.210 nan 0.000 0.414 258 L N -0.328 120.906 121.223 0.019 0.000 2.056 258 L HA -0.187 4.155 4.340 0.003 0.000 0.207 258 L C 2.649 179.532 176.870 0.022 0.000 1.078 258 L CA 1.231 56.084 54.840 0.022 0.000 0.749 258 L CB -0.496 41.574 42.059 0.018 0.000 0.901 258 L HN 0.136 nan 8.230 nan 0.000 0.433 259 S N -0.917 114.800 115.700 0.029 0.000 2.383 259 S HA -0.149 4.323 4.470 0.003 0.000 0.227 259 S C 1.960 176.562 174.600 0.003 0.000 1.026 259 S CA 1.748 59.960 58.200 0.020 0.000 0.981 259 S CB -0.298 62.919 63.200 0.028 0.000 0.818 259 S HN 0.639 nan 8.310 nan 0.000 0.472 260 T N -0.622 113.936 114.554 0.007 0.000 3.113 260 T HA 0.163 4.515 4.350 0.003 0.000 0.256 260 T C 0.843 175.543 174.700 -0.001 0.000 1.131 260 T CA 0.158 62.259 62.100 0.001 0.000 1.074 260 T CB -0.133 68.737 68.868 0.004 0.000 0.944 260 T HN 0.154 nan 8.240 nan 0.000 0.516 261 S N 0.767 116.467 115.700 0.000 0.000 2.573 261 S HA 0.486 4.958 4.470 0.003 0.000 0.277 261 S C 1.118 175.715 174.600 -0.005 0.000 1.346 261 S CA -0.291 57.908 58.200 -0.002 0.000 1.034 261 S CB -0.032 63.168 63.200 0.000 0.000 0.879 261 S HN 0.677 nan 8.310 nan 0.000 0.528 262 G N 2.508 111.305 108.800 -0.005 0.000 2.712 262 G HA2 0.166 4.128 3.960 0.003 0.000 0.258 262 G HA3 0.166 4.128 3.960 0.003 0.000 0.258 262 G C 1.036 175.934 174.900 -0.004 0.000 1.241 262 G CA 0.065 45.163 45.100 -0.003 0.000 0.923 262 G HN 0.792 nan 8.290 nan 0.000 0.548 263 T N -0.596 113.962 114.554 0.007 0.000 2.737 263 T HA -0.120 4.232 4.350 0.003 0.000 0.269 263 T C 1.250 175.944 174.700 -0.011 0.000 1.040 263 T CA 0.967 63.080 62.100 0.023 0.000 1.142 263 T CB -0.127 68.777 68.868 0.060 0.000 0.861 263 T HN 0.155 nan 8.240 nan 0.000 0.456 264 V N 2.843 122.728 119.914 -0.048 0.000 2.408 264 V HA 0.287 4.409 4.120 0.003 0.000 0.267 264 V C -0.148 175.870 176.094 -0.126 0.000 1.047 264 V CA -0.548 61.645 62.300 -0.179 0.000 0.937 264 V CB 1.170 32.909 31.823 -0.140 0.000 0.999 264 V HN 0.046 nan 8.190 nan 0.000 0.472 265 V N 4.493 124.320 119.914 -0.145 0.000 2.334 265 V HA 0.356 4.478 4.120 0.003 0.000 0.281 265 V C 0.327 176.381 176.094 -0.066 0.000 1.016 265 V CA -0.280 61.984 62.300 -0.061 0.000 0.832 265 V CB 1.586 33.412 31.823 0.005 0.000 0.999 265 V HN 0.902 nan 8.190 nan 0.000 0.439 266 T N 6.975 121.499 114.554 -0.050 0.000 2.749 266 T HA 0.656 5.008 4.350 0.003 0.000 0.287 266 T C -0.203 174.479 174.700 -0.031 0.000 0.970 266 T CA -0.054 62.019 62.100 -0.044 0.000 0.980 266 T CB 0.578 69.423 68.868 -0.038 0.000 0.924 266 T HN 0.396 nan 8.240 nan 0.000 0.456 267 I N 2.743 123.289 120.570 -0.040 0.000 2.465 267 I HA 0.339 4.511 4.170 0.003 0.000 0.291 267 I C 0.139 176.227 176.117 -0.047 0.000 1.014 267 I CA -0.824 60.444 61.300 -0.054 0.000 1.093 267 I CB 2.146 40.087 38.000 -0.098 0.000 1.267 267 I HN 0.445 nan 8.210 nan 0.000 0.431 268 T N 7.116 121.650 114.554 -0.032 0.000 2.767 268 T HA 0.640 4.992 4.350 0.003 0.000 0.284 268 T C -0.156 174.546 174.700 0.004 0.000 0.973 268 T CA -0.346 61.751 62.100 -0.004 0.000 0.996 268 T CB 0.829 69.705 68.868 0.012 0.000 0.927 268 T HN 0.492 nan 8.240 nan 0.000 0.456 269 I N 0.339 120.931 120.570 0.036 0.000 3.002 269 I HA 0.832 5.004 4.170 0.003 0.000 0.310 269 I C -1.092 175.121 176.117 0.159 0.000 1.087 269 I CA -1.481 59.869 61.300 0.084 0.000 1.017 269 I CB 2.578 40.627 38.000 0.082 0.000 1.226 269 I HN 0.572 nan 8.210 nan 0.000 0.443 270 M N 4.265 123.957 119.600 0.153 0.000 2.371 270 M HA 0.532 5.014 4.480 0.003 0.000 0.287 270 M C -2.882 173.268 176.300 -0.249 0.000 1.149 270 M CA -1.701 53.641 55.300 0.070 0.000 0.929 270 M CB 2.997 35.676 32.600 0.132 0.000 1.683 270 M HN 0.368 nan 8.290 nan 0.000 0.470 271 P HA 0.145 nan 4.420 nan 0.000 0.265 271 P C -1.082 175.998 177.300 -0.367 0.000 1.193 271 P CA 0.078 62.648 63.100 -0.884 0.000 0.765 271 P CB 0.417 31.760 31.700 -0.594 0.000 0.823 272 A N 0.000 122.658 122.820 -0.270 0.000 2.254 272 A HA 0.000 4.322 4.320 0.003 0.000 0.244 272 A CA 0.000 51.971 52.037 -0.111 0.000 0.836 272 A CB 0.000 18.973 19.000 -0.046 0.000 0.831 272 A HN 0.000 nan 8.150 nan 0.000 0.486