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 2xgg_1_A DATA FIRST_RESID 71 DATA SEQUENCE GTNQLDIcFL IDSSGSIGIQ NFRLVKQFLH TFLMVLPIGP EEVNNAVVTY DATA SEQUENCE STDVHLQWDL QSPNAVDKQL AAHAVLDMPY KKGSTNTSDG LKAcKQILFT DATA SEQUENCE GSRPGREHVP KLVIGMTDGE SDSDFRTVRA AKEIRELGGI VTVLAVG 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 71 G HA2 0.000 nan 3.960 nan 0.000 0.244 71 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 71 G C 0.000 174.908 174.900 0.013 0.000 0.946 71 G CA 0.000 45.120 45.100 0.032 0.000 0.502 72 T N 0.633 115.192 114.554 0.009 0.000 2.937 72 T HA 0.193 4.546 4.350 0.005 0.000 0.316 72 T C 1.207 175.903 174.700 -0.006 0.000 1.079 72 T CA 1.409 63.510 62.100 0.002 0.000 1.131 72 T CB 0.007 68.876 68.868 0.003 0.000 1.000 72 T HN 0.847 nan 8.240 nan 0.000 0.549 73 N N 0.097 118.789 118.700 -0.013 0.000 2.863 73 N HA -0.175 4.568 4.740 0.005 0.000 0.245 73 N C -0.417 175.075 175.510 -0.030 0.000 1.001 73 N CA 0.443 53.480 53.050 -0.022 0.000 0.901 73 N CB -0.603 37.872 38.487 -0.021 0.000 1.124 73 N HN 0.646 nan 8.380 nan 0.000 0.582 74 Q N 0.693 120.473 119.800 -0.034 0.000 2.390 74 Q HA 0.500 4.843 4.340 0.005 0.000 0.249 74 Q C -1.083 174.868 176.000 -0.081 0.000 0.996 74 Q CA -0.061 55.708 55.803 -0.056 0.000 0.899 74 Q CB 1.297 29.998 28.738 -0.062 0.000 1.216 74 Q HN 0.090 nan 8.270 nan 0.000 0.465 75 L N 2.193 123.367 121.223 -0.082 0.000 2.472 75 L HA 0.412 4.755 4.340 0.005 0.000 0.260 75 L C -1.134 175.676 176.870 -0.100 0.000 0.963 75 L CA -0.560 54.225 54.840 -0.093 0.000 0.829 75 L CB 2.349 44.364 42.059 -0.073 0.000 1.348 75 L HN 0.457 nan 8.230 nan 0.000 0.408 76 D N 3.145 123.467 120.400 -0.130 0.000 2.303 76 D HA 0.612 5.255 4.640 0.005 0.000 0.236 76 D C -0.425 175.778 176.300 -0.161 0.000 1.068 76 D CA 0.157 54.078 54.000 -0.132 0.000 0.830 76 D CB 1.804 42.504 40.800 -0.166 0.000 1.109 76 D HN 0.260 nan 8.370 nan 0.000 0.496 77 I N 1.535 122.006 120.570 -0.165 0.000 2.436 77 I HA 0.226 4.399 4.170 0.005 0.000 0.289 77 I C -0.385 175.560 176.117 -0.285 0.000 1.010 77 I CA -0.836 60.285 61.300 -0.297 0.000 1.098 77 I CB 2.113 39.812 38.000 -0.501 0.000 1.266 77 I HN 0.229 nan 8.210 nan 0.000 0.434 78 c N 7.461 125.903 118.600 -0.263 0.000 2.239 78 c HA 0.497 5.070 4.570 0.005 0.000 0.325 78 c C -0.141 173.839 174.090 -0.184 0.000 1.231 78 c CA -0.574 55.657 56.329 -0.164 0.000 1.652 78 c CB -0.967 41.491 42.510 -0.086 0.000 2.284 78 c HN 0.519 nan 8.230 nan 0.000 0.499 79 F N 5.795 125.748 119.950 0.005 0.000 2.438 79 F HA 0.481 5.013 4.527 0.008 0.000 0.356 79 F C 0.218 176.049 175.800 0.052 0.000 1.099 79 F CA -0.311 57.717 58.000 0.046 0.000 1.185 79 F CB 0.832 39.854 39.000 0.037 0.000 1.115 79 F HN 0.334 nan 8.300 nan 0.000 0.526 80 L N 6.369 127.768 121.223 0.292 0.000 2.345 80 L HA 0.534 4.877 4.340 0.005 0.000 0.274 80 L C -1.152 175.979 176.870 0.435 0.000 0.999 80 L CA -0.552 54.478 54.840 0.317 0.000 0.849 80 L CB 0.459 42.686 42.059 0.279 0.000 1.220 80 L HN 0.290 nan 8.230 nan 0.000 0.422 81 I N 3.614 124.430 120.570 0.410 0.000 2.339 81 I HA 0.304 4.477 4.170 0.005 0.000 0.290 81 I C 0.035 176.257 176.117 0.174 0.000 0.994 81 I CA -0.634 60.851 61.300 0.309 0.000 1.191 81 I CB 1.211 39.355 38.000 0.240 0.000 1.343 81 I HN 0.519 nan 8.210 nan 0.000 0.458 82 D N 3.973 124.380 120.400 0.013 0.000 2.371 82 D HA 0.019 4.662 4.640 0.005 0.000 0.256 82 D C 0.562 176.800 176.300 -0.103 0.000 1.193 82 D CA 0.508 54.232 54.000 -0.459 0.000 0.881 82 D CB 1.060 41.763 40.800 -0.161 0.000 1.143 82 D HN 0.518 nan 8.370 nan 0.000 0.473 83 S N 2.067 117.613 115.700 -0.255 0.000 2.593 83 S HA 0.081 4.554 4.470 0.005 0.000 0.236 83 S C 0.475 174.940 174.600 -0.224 0.000 0.991 83 S CA -0.243 57.838 58.200 -0.198 0.000 0.963 83 S CB -0.201 62.796 63.200 -0.338 0.000 0.865 83 S HN 0.566 nan 8.310 nan 0.000 0.488 84 S N 0.001 115.600 115.700 -0.169 0.000 2.587 84 S HA 0.363 4.837 4.470 0.005 0.000 0.260 84 S C 1.616 176.203 174.600 -0.023 0.000 1.353 84 S CA 0.159 58.287 58.200 -0.120 0.000 0.995 84 S CB 0.435 63.594 63.200 -0.068 0.000 0.912 84 S HN 0.333 nan 8.310 nan 0.000 0.568 85 G N 0.551 109.329 108.800 -0.036 0.000 2.408 85 G HA2 -0.191 3.772 3.960 0.005 0.000 0.217 85 G HA3 -0.191 3.772 3.960 0.005 0.000 0.217 85 G C 1.611 176.567 174.900 0.094 0.000 1.150 85 G CA 0.869 45.998 45.100 0.049 0.000 0.776 85 G HN 0.926 nan 8.290 nan 0.000 0.542 86 S N 0.313 116.045 115.700 0.054 0.000 2.414 86 S HA -0.275 4.198 4.470 0.005 0.000 0.241 86 S C 2.245 176.882 174.600 0.062 0.000 1.079 86 S CA 1.884 60.115 58.200 0.051 0.000 1.087 86 S CB -0.280 62.946 63.200 0.044 0.000 0.927 86 S HN 0.508 nan 8.310 nan 0.000 0.456 87 I N -0.576 120.048 120.570 0.090 0.000 2.429 87 I HA 0.313 4.486 4.170 0.005 0.000 0.247 87 I C 0.995 177.138 176.117 0.044 0.000 1.099 87 I CA 1.180 62.526 61.300 0.078 0.000 1.422 87 I CB -0.489 37.574 38.000 0.105 0.000 1.112 87 I HN 0.575 nan 8.210 nan 0.000 0.430 88 G N 1.434 110.270 108.800 0.060 0.000 2.675 88 G HA2 -0.197 3.766 3.960 0.005 0.000 0.686 88 G HA3 -0.197 3.766 3.960 0.005 0.000 0.686 88 G C 0.112 174.734 174.900 -0.464 0.000 1.215 88 G CA -0.138 44.899 45.100 -0.104 0.000 0.777 88 G HN 0.276 nan 8.290 nan 0.000 0.638 89 I N 1.011 121.213 120.570 -0.614 0.000 2.439 89 I HA -0.108 4.065 4.170 0.005 0.000 0.251 89 I C 2.627 178.586 176.117 -0.263 0.000 1.139 89 I CA 2.077 62.944 61.300 -0.722 0.000 1.438 89 I CB -0.322 37.410 38.000 -0.447 0.000 1.085 89 I HN 0.751 nan 8.210 nan 0.000 0.427 90 Q N 0.727 120.429 119.800 -0.164 0.000 2.002 90 Q HA -0.221 4.122 4.340 0.005 0.000 0.204 90 Q C 1.947 177.904 176.000 -0.072 0.000 0.988 90 Q CA 2.297 58.047 55.803 -0.088 0.000 0.843 90 Q CB -0.412 28.288 28.738 -0.063 0.000 0.908 90 Q HN 0.525 nan 8.270 nan 0.000 0.420 91 N N -0.925 117.735 118.700 -0.066 0.000 2.244 91 N HA -0.115 4.628 4.740 0.005 0.000 0.183 91 N C 1.465 176.966 175.510 -0.015 0.000 1.016 91 N CA 0.429 53.456 53.050 -0.039 0.000 0.866 91 N CB -0.129 38.346 38.487 -0.021 0.000 0.980 91 N HN 0.135 nan 8.380 nan 0.000 0.430 92 F N 2.282 122.121 119.950 -0.184 0.000 2.102 92 F HA -0.123 4.410 4.527 0.009 0.000 0.298 92 F C 2.332 178.082 175.800 -0.084 0.000 1.105 92 F CA 1.319 59.233 58.000 -0.142 0.000 1.239 92 F CB 0.094 38.943 39.000 -0.251 0.000 0.991 92 F HN -0.103 nan 8.300 nan 0.000 0.474 93 R N 0.174 120.595 120.500 -0.132 0.000 2.152 93 R HA -0.143 4.200 4.340 0.005 0.000 0.232 93 R C 2.308 178.512 176.300 -0.159 0.000 1.117 93 R CA 1.329 57.327 56.100 -0.170 0.000 0.981 93 R CB -0.603 29.655 30.300 -0.070 0.000 0.870 93 R HN 0.427 nan 8.270 nan 0.000 0.451 94 L N 0.740 121.895 121.223 -0.113 0.000 2.027 94 L HA -0.154 4.189 4.340 0.005 0.000 0.206 94 L C 2.140 178.975 176.870 -0.058 0.000 1.074 94 L CA 1.290 56.092 54.840 -0.064 0.000 0.745 94 L CB -0.223 41.809 42.059 -0.045 0.000 0.898 94 L HN 0.010 nan 8.230 nan 0.000 0.433 95 V N 0.517 120.362 119.914 -0.115 0.000 2.282 95 V HA -0.368 3.755 4.120 0.005 0.000 0.249 95 V C 2.525 178.559 176.094 -0.101 0.000 1.057 95 V CA 2.232 64.474 62.300 -0.097 0.000 1.032 95 V CB -0.598 31.146 31.823 -0.132 0.000 0.645 95 V HN 0.455 nan 8.190 nan 0.000 0.447 96 K N -0.578 119.654 120.400 -0.280 0.000 2.103 96 K HA -0.266 4.057 4.320 0.005 0.000 0.207 96 K C 2.273 178.827 176.600 -0.076 0.000 1.048 96 K CA 1.763 57.909 56.287 -0.235 0.000 0.930 96 K CB -0.177 32.111 32.500 -0.353 0.000 0.716 96 K HN 0.398 nan 8.250 nan 0.000 0.444 97 Q N -0.052 119.715 119.800 -0.054 0.000 2.083 97 Q HA -0.092 4.251 4.340 0.005 0.000 0.198 97 Q C 1.718 177.761 176.000 0.070 0.000 0.969 97 Q CA 1.259 57.059 55.803 -0.004 0.000 0.838 97 Q CB -0.176 28.548 28.738 -0.023 0.000 0.900 97 Q HN 0.302 nan 8.270 nan 0.000 0.436 98 F N -0.135 119.797 119.950 -0.030 0.000 2.102 98 F HA -0.200 4.333 4.527 0.010 0.000 0.298 98 F C 1.693 177.509 175.800 0.026 0.000 1.105 98 F CA 1.214 59.209 58.000 -0.009 0.000 1.239 98 F CB -0.371 38.598 39.000 -0.052 0.000 0.991 98 F HN 0.266 nan 8.300 nan 0.000 0.474 99 L N 0.514 121.806 121.223 0.114 0.000 2.042 99 L HA -0.276 4.067 4.340 0.005 0.000 0.210 99 L C 2.664 179.483 176.870 -0.086 0.000 1.076 99 L CA 2.329 57.157 54.840 -0.020 0.000 0.749 99 L CB -1.456 40.565 42.059 -0.065 0.000 0.893 99 L HN 0.406 nan 8.230 nan 0.000 0.432 100 H N -1.074 117.927 119.070 -0.115 0.000 2.319 100 H HA -0.159 4.394 4.556 -0.005 0.000 0.299 100 H C 1.757 177.015 175.328 -0.117 0.000 1.092 100 H CA 2.165 58.156 56.048 -0.095 0.000 1.302 100 H CB 0.012 29.734 29.762 -0.066 0.000 1.373 100 H HN 0.386 nan 8.280 nan 0.000 0.497 101 T N 1.035 115.534 114.554 -0.093 0.000 2.746 101 T HA -0.150 4.203 4.350 0.005 0.000 0.267 101 T C 1.783 176.356 174.700 -0.212 0.000 1.039 101 T CA 1.284 63.285 62.100 -0.165 0.000 1.142 101 T CB -0.634 68.131 68.868 -0.171 0.000 0.866 101 T HN 0.222 nan 8.240 nan 0.000 0.444 102 F N 1.817 121.486 119.950 -0.468 0.000 2.102 102 F HA 0.025 4.552 4.527 0.000 0.000 0.298 102 F C 1.972 177.647 175.800 -0.209 0.000 1.105 102 F CA 0.784 58.557 58.000 -0.378 0.000 1.239 102 F CB -0.734 38.011 39.000 -0.424 0.000 0.991 102 F HN 0.045 nan 8.300 nan 0.000 0.474 103 L N -0.668 120.387 121.223 -0.281 0.000 2.043 103 L HA -0.309 4.034 4.340 0.005 0.000 0.212 103 L C 2.517 179.231 176.870 -0.260 0.000 1.075 103 L CA 1.180 55.854 54.840 -0.277 0.000 0.752 103 L CB -0.673 41.257 42.059 -0.214 0.000 0.891 103 L HN 0.170 nan 8.230 nan 0.000 0.432 104 M N -0.533 118.891 119.600 -0.295 0.000 2.279 104 M HA -0.114 4.369 4.480 0.005 0.000 0.264 104 M C 2.287 178.481 176.300 -0.176 0.000 1.062 104 M CA 1.502 56.654 55.300 -0.245 0.000 1.099 104 M CB -0.978 31.454 32.600 -0.278 0.000 1.394 104 M HN 0.345 nan 8.290 nan 0.000 0.426 105 V N -2.996 116.805 119.914 -0.187 0.000 3.174 105 V HA 0.138 4.261 4.120 0.005 0.000 0.254 105 V C 1.220 177.215 176.094 -0.166 0.000 1.120 105 V CA -0.007 62.208 62.300 -0.143 0.000 1.114 105 V CB -0.743 31.026 31.823 -0.091 0.000 0.756 105 V HN 0.180 nan 8.190 nan 0.000 0.467 106 L N 2.596 123.669 121.223 -0.250 0.000 2.456 106 L HA 0.299 4.642 4.340 0.005 0.000 0.272 106 L C -1.798 174.992 176.870 -0.133 0.000 1.189 106 L CA -1.317 53.383 54.840 -0.233 0.000 0.846 106 L CB 0.670 42.548 42.059 -0.302 0.000 1.111 106 L HN 0.143 nan 8.230 nan 0.000 0.475 107 P HA 0.166 nan 4.420 nan 0.000 0.225 107 P C -0.307 176.962 177.300 -0.052 0.000 1.813 107 P CA -0.020 63.042 63.100 -0.064 0.000 1.013 107 P CB -0.201 31.470 31.700 -0.048 0.000 1.961 108 I N 1.434 121.973 120.570 -0.052 0.000 2.529 108 I HA 0.508 4.681 4.170 0.005 0.000 0.284 108 I C 1.190 177.292 176.117 -0.024 0.000 1.082 108 I CA 0.849 62.132 61.300 -0.027 0.000 1.406 108 I CB 0.751 38.741 38.000 -0.017 0.000 1.405 108 I HN 0.302 nan 8.210 nan 0.000 0.548 109 G N 5.854 114.646 108.800 -0.013 0.000 2.368 109 G HA2 0.253 4.216 3.960 0.005 0.000 0.293 109 G HA3 0.253 4.216 3.960 0.005 0.000 0.293 109 G C -2.682 172.214 174.900 -0.006 0.000 1.467 109 G CA -0.562 44.530 45.100 -0.014 0.000 0.804 109 G HN 0.270 nan 8.290 nan 0.000 0.535 110 P HA -0.039 nan 4.420 nan 0.000 0.218 110 P C 0.845 178.146 177.300 0.001 0.000 1.148 110 P CA 1.238 64.338 63.100 -0.000 0.000 0.822 110 P CB 0.443 32.142 31.700 -0.001 0.000 0.784 111 E N -0.850 119.349 120.200 -0.001 0.000 2.481 111 E HA 0.126 4.479 4.350 0.005 0.000 0.198 111 E C 1.024 177.621 176.600 -0.005 0.000 1.027 111 E CA 0.190 56.592 56.400 0.002 0.000 0.900 111 E CB 0.523 30.226 29.700 0.004 0.000 0.993 111 E HN 0.454 nan 8.360 nan 0.000 0.482 112 E N -0.683 119.510 120.200 -0.012 0.000 4.236 112 E HA 0.282 4.635 4.350 0.005 0.000 0.249 112 E C -0.337 176.247 176.600 -0.026 0.000 0.928 112 E CA -0.592 55.797 56.400 -0.019 0.000 1.368 112 E CB 0.726 30.414 29.700 -0.020 0.000 1.964 112 E HN -0.225 nan 8.360 nan 0.000 0.435 113 V N 3.007 122.905 119.914 -0.026 0.000 2.521 113 V HA 0.108 4.231 4.120 0.005 0.000 0.286 113 V C -0.465 175.631 176.094 0.003 0.000 1.034 113 V CA -0.158 62.128 62.300 -0.023 0.000 1.045 113 V CB 0.197 32.002 31.823 -0.030 0.000 0.974 113 V HN 0.371 nan 8.190 nan 0.000 0.480 114 N N 4.586 123.291 118.700 0.007 0.000 2.399 114 N HA 0.419 5.162 4.740 0.005 0.000 0.295 114 N C -0.594 174.967 175.510 0.085 0.000 1.048 114 N CA -0.559 52.519 53.050 0.045 0.000 0.886 114 N CB 1.555 40.056 38.487 0.023 0.000 1.185 114 N HN 0.870 nan 8.380 nan 0.000 0.487 115 N N -0.108 118.708 118.700 0.192 0.000 2.240 115 N HA 0.733 5.476 4.740 0.005 0.000 0.302 115 N C -1.544 174.166 175.510 0.333 0.000 1.106 115 N CA -0.721 52.498 53.050 0.281 0.000 0.778 115 N CB 2.336 41.113 38.487 0.484 0.000 1.431 115 N HN 0.378 nan 8.380 nan 0.000 0.479 116 A N 0.842 123.752 122.820 0.150 0.000 2.413 116 A HA 0.716 5.039 4.320 0.005 0.000 0.307 116 A C -1.162 176.267 177.584 -0.259 0.000 1.087 116 A CA -0.654 51.330 52.037 -0.088 0.000 0.750 116 A CB 1.700 20.679 19.000 -0.035 0.000 1.296 116 A HN 0.434 nan 8.150 nan 0.000 0.423 117 V N 1.271 120.735 119.914 -0.750 0.000 2.577 117 V HA 0.643 4.766 4.120 0.005 0.000 0.303 117 V C -0.619 175.263 176.094 -0.354 0.000 1.042 117 V CA -0.517 61.440 62.300 -0.573 0.000 0.872 117 V CB 1.424 32.593 31.823 -1.091 0.000 0.998 117 V HN 1.280 nan 8.190 nan 0.000 0.423 118 V N 4.102 123.965 119.914 -0.086 0.000 2.735 118 V HA 0.924 5.047 4.120 0.005 0.000 0.310 118 V C -0.077 176.111 176.094 0.156 0.000 1.061 118 V CA 0.091 62.406 62.300 0.024 0.000 0.913 118 V CB 2.449 34.293 31.823 0.036 0.000 1.005 118 V HN 1.028 nan 8.190 nan 0.000 0.428 119 T N 3.289 117.965 114.554 0.204 0.000 2.952 119 T HA 0.851 5.204 4.350 0.005 0.000 0.286 119 T C -0.809 174.100 174.700 0.348 0.000 1.024 119 T CA -0.409 61.857 62.100 0.277 0.000 1.029 119 T CB 1.628 70.645 68.868 0.248 0.000 1.094 119 T HN 1.747 nan 8.240 nan 0.000 0.515 120 Y N -0.747 119.644 120.300 0.151 0.000 2.482 120 Y HA 0.701 5.254 4.550 0.005 0.000 0.334 120 Y C -0.088 175.860 175.900 0.081 0.000 1.091 120 Y CA -0.657 57.504 58.100 0.101 0.000 1.027 120 Y CB 1.060 39.549 38.460 0.050 0.000 1.306 120 Y HN 0.934 nan 8.280 nan 0.000 0.446 121 S N 0.879 116.634 115.700 0.092 0.000 3.894 121 S HA 0.237 4.710 4.470 0.005 0.000 0.189 121 S C 0.864 175.516 174.600 0.085 0.000 1.096 121 S CA 0.422 58.620 58.200 -0.002 0.000 1.481 121 S CB 0.217 63.356 63.200 -0.103 0.000 1.321 121 S HN 0.632 nan 8.310 nan 0.000 0.828 122 T N 2.476 117.054 114.554 0.040 0.000 2.777 122 T HA 0.129 4.482 4.350 0.005 0.000 0.266 122 T C -0.234 174.478 174.700 0.020 0.000 1.040 122 T CA 1.428 63.546 62.100 0.030 0.000 1.141 122 T CB -0.535 68.339 68.868 0.010 0.000 0.868 122 T HN 0.489 nan 8.240 nan 0.000 0.444 123 D N 0.270 120.672 120.400 0.003 0.000 2.433 123 D HA 0.437 5.080 4.640 0.005 0.000 0.236 123 D C -0.840 175.299 176.300 -0.267 0.000 1.026 123 D CA -0.584 53.336 54.000 -0.132 0.000 0.884 123 D CB 2.425 43.105 40.800 -0.200 0.000 1.384 123 D HN 0.031 nan 8.370 nan 0.000 0.477 124 V N 2.330 122.083 119.914 -0.268 0.000 2.488 124 V HA 0.162 4.285 4.120 0.005 0.000 0.277 124 V C -0.717 175.104 176.094 -0.455 0.000 1.046 124 V CA 0.006 62.177 62.300 -0.215 0.000 0.986 124 V CB 0.318 32.091 31.823 -0.083 0.000 0.989 124 V HN 0.458 nan 8.190 nan 0.000 0.475 125 H N 6.898 126.009 119.070 0.069 0.000 2.673 125 H HA 0.294 4.853 4.556 0.005 0.000 0.293 125 H C -0.158 175.203 175.328 0.055 0.000 1.065 125 H CA -0.666 55.414 56.048 0.054 0.000 1.236 125 H CB 1.524 31.313 29.762 0.045 0.000 1.389 125 H HN 0.682 nan 8.280 nan 0.000 0.481 126 L N 3.427 124.711 121.223 0.101 0.000 2.584 126 L HA -0.074 4.269 4.340 0.005 0.000 0.272 126 L C 1.162 178.100 176.870 0.114 0.000 1.195 126 L CA 0.403 55.290 54.840 0.079 0.000 0.920 126 L CB 0.691 42.790 42.059 0.067 0.000 1.173 126 L HN 0.517 nan 8.230 nan 0.000 0.489 127 Q N 4.789 124.622 119.800 0.055 0.000 2.200 127 Q HA 0.141 4.484 4.340 0.005 0.000 0.197 127 Q C -0.695 175.520 176.000 0.359 0.000 0.953 127 Q CA 1.064 56.950 55.803 0.138 0.000 0.851 127 Q CB 0.145 28.856 28.738 -0.045 0.000 0.938 127 Q HN 0.817 nan 8.270 nan 0.000 0.488 128 W N 0.623 121.982 121.300 0.097 0.000 3.419 128 W HA 0.427 5.088 4.660 0.002 0.000 0.298 128 W C -1.500 175.065 176.519 0.077 0.000 1.260 128 W CA -1.294 56.098 57.345 0.079 0.000 1.199 128 W CB 0.173 29.676 29.460 0.070 0.000 1.349 128 W HN -0.099 nan 8.180 nan 0.000 0.557 129 D N 0.807 121.365 120.400 0.263 0.000 2.539 129 D HA 0.331 4.974 4.640 0.005 0.000 0.280 129 D C 0.652 177.082 176.300 0.217 0.000 1.208 129 D CA -0.700 53.393 54.000 0.155 0.000 1.088 129 D CB 0.601 41.462 40.800 0.101 0.000 1.149 129 D HN 0.497 nan 8.370 nan 0.000 0.596 130 L N -0.673 120.628 121.223 0.130 0.000 2.552 130 L HA -0.024 4.319 4.340 0.005 0.000 0.227 130 L C 1.865 178.798 176.870 0.106 0.000 1.146 130 L CA 0.490 55.403 54.840 0.120 0.000 0.858 130 L CB -0.358 41.732 42.059 0.051 0.000 0.969 130 L HN 0.273 nan 8.230 nan 0.000 0.451 131 Q N -0.622 119.239 119.800 0.103 0.000 2.398 131 Q HA 0.071 4.414 4.340 0.005 0.000 0.204 131 Q C 1.183 177.228 176.000 0.075 0.000 0.932 131 Q CA 0.177 56.025 55.803 0.075 0.000 0.916 131 Q CB 0.170 28.946 28.738 0.065 0.000 1.024 131 Q HN 0.329 nan 8.270 nan 0.000 0.504 132 S N 2.427 118.195 115.700 0.113 0.000 2.579 132 S HA 0.072 4.545 4.470 0.005 0.000 0.275 132 S C -1.354 173.251 174.600 0.008 0.000 1.345 132 S CA -1.208 57.038 58.200 0.076 0.000 1.031 132 S CB 0.858 64.144 63.200 0.143 0.000 0.892 132 S HN -0.018 nan 8.310 nan 0.000 0.529 133 P HA -0.081 nan 4.420 nan 0.000 0.220 133 P C 0.566 177.779 177.300 -0.145 0.000 1.148 133 P CA 1.010 64.065 63.100 -0.075 0.000 0.803 133 P CB -0.135 31.518 31.700 -0.077 0.000 0.782 134 N N 0.608 119.130 118.700 -0.295 0.000 2.364 134 N HA -0.082 4.661 4.740 0.005 0.000 0.183 134 N C 1.786 177.142 175.510 -0.257 0.000 1.022 134 N CA 1.273 53.996 53.050 -0.545 0.000 0.883 134 N CB -0.917 36.686 38.487 -1.472 0.000 0.965 134 N HN 0.173 nan 8.380 nan 0.000 0.438 135 A N 0.088 122.898 122.820 -0.017 0.000 2.066 135 A HA 0.013 4.336 4.320 0.005 0.000 0.218 135 A C 1.756 179.394 177.584 0.090 0.000 1.157 135 A CA 1.260 53.407 52.037 0.184 0.000 0.670 135 A CB -0.069 19.058 19.000 0.213 0.000 0.804 135 A HN 0.208 nan 8.150 nan 0.000 0.453 136 V N -4.065 115.860 119.914 0.019 0.000 3.346 136 V HA 0.327 4.450 4.120 0.005 0.000 0.309 136 V C -0.379 175.702 176.094 -0.021 0.000 1.457 136 V CA 0.037 62.340 62.300 0.005 0.000 1.069 136 V CB 0.388 32.213 31.823 0.003 0.000 0.944 136 V HN 0.262 nan 8.190 nan 0.000 0.449 137 D N 1.415 121.788 120.400 -0.045 0.000 2.542 137 D HA 0.249 4.892 4.640 0.005 0.000 0.252 137 D C 0.870 177.128 176.300 -0.069 0.000 1.222 137 D CA -0.276 53.686 54.000 -0.062 0.000 0.895 137 D CB 2.472 43.222 40.800 -0.084 0.000 1.207 137 D HN 0.226 nan 8.370 nan 0.000 0.558 138 K N 2.846 123.211 120.400 -0.058 0.000 2.063 138 K HA -0.240 4.083 4.320 0.005 0.000 0.208 138 K C 1.399 177.952 176.600 -0.078 0.000 1.048 138 K CA 1.605 57.852 56.287 -0.067 0.000 0.928 138 K CB 0.307 32.762 32.500 -0.075 0.000 0.713 138 K HN 0.287 nan 8.250 nan 0.000 0.442 139 Q N 0.174 119.932 119.800 -0.071 0.000 2.046 139 Q HA -0.086 4.257 4.340 0.005 0.000 0.200 139 Q C 2.031 178.003 176.000 -0.048 0.000 0.975 139 Q CA 1.163 56.933 55.803 -0.055 0.000 0.836 139 Q CB -0.090 28.616 28.738 -0.053 0.000 0.896 139 Q HN 0.180 nan 8.270 nan 0.000 0.428 140 L N 0.246 121.414 121.223 -0.091 0.000 1.978 140 L HA -0.283 4.060 4.340 0.005 0.000 0.218 140 L C 2.186 178.938 176.870 -0.196 0.000 1.075 140 L CA 2.408 57.163 54.840 -0.141 0.000 0.767 140 L CB -1.461 40.476 42.059 -0.204 0.000 0.890 140 L HN 0.273 nan 8.230 nan 0.000 0.434 141 A N -1.276 121.412 122.820 -0.221 0.000 1.877 141 A HA -0.112 4.211 4.320 0.005 0.000 0.216 141 A C 2.448 180.045 177.584 0.022 0.000 1.186 141 A CA 1.963 53.881 52.037 -0.199 0.000 0.620 141 A CB -1.006 18.036 19.000 0.070 0.000 0.822 141 A HN 0.443 nan 8.150 nan 0.000 0.443 142 A N -0.911 121.913 122.820 0.006 0.000 1.908 142 A HA -0.210 4.113 4.320 0.005 0.000 0.218 142 A C 2.051 179.779 177.584 0.241 0.000 1.181 142 A CA 2.247 54.307 52.037 0.039 0.000 0.627 142 A CB -0.874 17.994 19.000 -0.220 0.000 0.818 142 A HN 0.805 nan 8.150 nan 0.000 0.445 143 H N -0.370 118.749 119.070 0.082 0.000 2.363 143 H HA 0.164 4.722 4.556 0.002 0.000 0.301 143 H C 2.124 177.489 175.328 0.062 0.000 1.074 143 H CA 1.694 57.786 56.048 0.075 0.000 1.354 143 H CB -0.244 29.527 29.762 0.015 0.000 1.397 143 H HN 0.367 nan 8.280 nan 0.000 0.516 144 A N 0.630 123.452 122.820 0.003 0.000 1.933 144 A HA -0.130 4.193 4.320 0.005 0.000 0.218 144 A C 2.662 180.333 177.584 0.145 0.000 1.175 144 A CA 2.038 54.074 52.037 -0.002 0.000 0.628 144 A CB -1.213 17.729 19.000 -0.097 0.000 0.814 144 A HN 0.485 nan 8.150 nan 0.000 0.444 145 V N -1.516 118.548 119.914 0.250 0.000 2.392 145 V HA -0.262 3.861 4.120 0.005 0.000 0.249 145 V C 2.293 178.424 176.094 0.061 0.000 1.059 145 V CA 2.042 64.467 62.300 0.209 0.000 1.051 145 V CB -1.203 30.715 31.823 0.158 0.000 0.658 145 V HN 0.458 nan 8.190 nan 0.000 0.455 146 L N 0.342 121.563 121.223 -0.002 0.000 2.042 146 L HA -0.157 4.186 4.340 0.005 0.000 0.210 146 L C 2.513 179.345 176.870 -0.063 0.000 1.076 146 L CA 2.020 56.813 54.840 -0.078 0.000 0.749 146 L CB -0.934 41.039 42.059 -0.143 0.000 0.893 146 L HN 0.311 nan 8.230 nan 0.000 0.432 147 D N -0.347 120.005 120.400 -0.080 0.000 2.310 147 D HA -0.036 4.607 4.640 0.005 0.000 0.212 147 D C 1.026 177.366 176.300 0.066 0.000 0.965 147 D CA 0.583 54.564 54.000 -0.032 0.000 0.879 147 D CB -0.099 40.661 40.800 -0.066 0.000 0.921 147 D HN 0.275 nan 8.370 nan 0.000 0.510 148 M N 2.316 121.987 119.600 0.118 0.000 2.260 148 M HA 0.048 4.531 4.480 0.005 0.000 0.348 148 M C -2.127 174.349 176.300 0.292 0.000 1.342 148 M CA -0.721 54.702 55.300 0.205 0.000 1.040 148 M CB 0.230 32.981 32.600 0.251 0.000 1.810 148 M HN -0.217 nan 8.290 nan 0.000 0.453 149 P HA 0.041 nan 4.420 nan 0.000 0.280 149 P C -1.138 176.183 177.300 0.035 0.000 1.244 149 P CA -0.286 62.886 63.100 0.120 0.000 0.784 149 P CB 0.438 32.138 31.700 -0.000 0.000 0.913 150 Y N 3.603 123.795 120.300 -0.180 0.000 2.480 150 Y HA 0.108 4.661 4.550 0.006 0.000 0.338 150 Y C 0.611 176.277 175.900 -0.390 0.000 1.220 150 Y CA 0.385 58.130 58.100 -0.592 0.000 1.430 150 Y CB 0.586 38.828 38.460 -0.364 0.000 1.311 150 Y HN 0.238 nan 8.280 nan 0.000 0.575 151 K N 6.113 125.927 120.400 -0.977 0.000 2.865 151 K HA 0.126 4.449 4.320 0.005 0.000 0.215 151 K C -0.697 175.407 176.600 -0.827 0.000 1.120 151 K CA -0.645 55.223 56.287 -0.698 0.000 1.037 151 K CB 1.308 33.520 32.500 -0.481 0.000 1.233 151 K HN 0.665 nan 8.250 nan 0.000 0.577 152 K N 0.645 120.504 120.400 -0.903 0.000 2.494 152 K HA 0.231 4.554 4.320 0.005 0.000 0.273 152 K C 0.471 176.879 176.600 -0.320 0.000 0.970 152 K CA 0.922 56.823 56.287 -0.644 0.000 0.963 152 K CB 0.485 32.768 32.500 -0.361 0.000 0.913 152 K HN 0.790 nan 8.250 nan 0.000 0.502 153 G N 0.598 109.277 108.800 -0.202 0.000 2.333 153 G HA2 0.072 4.035 3.960 0.005 0.000 0.288 153 G HA3 0.072 4.035 3.960 0.005 0.000 0.288 153 G C -1.085 173.780 174.900 -0.058 0.000 1.286 153 G CA -0.354 44.681 45.100 -0.109 0.000 0.865 153 G HN 0.645 nan 8.290 nan 0.000 0.506 154 S N -1.383 114.302 115.700 -0.025 0.000 2.607 154 S HA 0.712 5.185 4.470 0.005 0.000 0.272 154 S C -0.075 174.544 174.600 0.031 0.000 1.166 154 S CA 0.091 58.294 58.200 0.006 0.000 1.021 154 S CB 1.219 64.427 63.200 0.014 0.000 1.113 154 S HN 0.968 nan 8.310 nan 0.000 0.531 155 T N 2.081 116.680 114.554 0.075 0.000 3.241 155 T HA 0.336 4.689 4.350 0.005 0.000 0.387 155 T C -0.463 174.364 174.700 0.213 0.000 1.451 155 T CA -0.521 61.680 62.100 0.167 0.000 1.363 155 T CB -0.307 68.652 68.868 0.152 0.000 1.074 155 T HN 0.531 nan 8.240 nan 0.000 0.598 156 N N 1.899 120.757 118.700 0.264 0.000 3.298 156 N HA 0.104 4.847 4.740 0.005 0.000 0.292 156 N C 1.294 176.749 175.510 -0.091 0.000 1.271 156 N CA -0.196 52.913 53.050 0.097 0.000 1.184 156 N CB 0.134 38.657 38.487 0.058 0.000 1.452 156 N HN 0.327 nan 8.380 nan 0.000 0.534 157 T N -0.977 113.474 114.554 -0.172 0.000 2.684 157 T HA -0.176 4.178 4.350 0.005 0.000 0.267 157 T C 1.851 176.251 174.700 -0.500 0.000 1.036 157 T CA 1.534 63.300 62.100 -0.556 0.000 1.148 157 T CB -0.225 68.404 68.868 -0.399 0.000 0.863 157 T HN 0.442 nan 8.240 nan 0.000 0.436 158 S N 0.854 116.378 115.700 -0.294 0.000 2.359 158 S HA -0.208 4.265 4.470 0.005 0.000 0.223 158 S C 1.816 176.293 174.600 -0.205 0.000 1.039 158 S CA 1.758 59.825 58.200 -0.223 0.000 1.042 158 S CB -0.616 62.500 63.200 -0.140 0.000 0.915 158 S HN 0.415 nan 8.310 nan 0.000 0.439 159 D N 0.323 120.617 120.400 -0.176 0.000 2.144 159 D HA 0.045 4.688 4.640 0.005 0.000 0.200 159 D C 2.100 178.295 176.300 -0.176 0.000 0.978 159 D CA 1.075 54.990 54.000 -0.141 0.000 0.833 159 D CB -1.082 39.658 40.800 -0.099 0.000 0.961 159 D HN 0.503 nan 8.370 nan 0.000 0.470 160 G N 1.042 109.667 108.800 -0.292 0.000 2.529 160 G HA2 -0.259 3.704 3.960 0.005 0.000 0.219 160 G HA3 -0.259 3.704 3.960 0.005 0.000 0.219 160 G C 1.717 176.468 174.900 -0.249 0.000 1.177 160 G CA 0.623 45.511 45.100 -0.353 0.000 0.773 160 G HN 0.281 nan 8.290 nan 0.000 0.573 161 L N -0.102 120.946 121.223 -0.293 0.000 2.093 161 L HA -0.012 4.331 4.340 0.005 0.000 0.208 161 L C 2.964 179.776 176.870 -0.096 0.000 1.085 161 L CA 1.096 55.827 54.840 -0.182 0.000 0.755 161 L CB -0.283 41.641 42.059 -0.225 0.000 0.904 161 L HN 0.184 nan 8.230 nan 0.000 0.435 162 K N 0.240 120.578 120.400 -0.103 0.000 2.032 162 K HA -0.198 4.125 4.320 0.005 0.000 0.209 162 K C 2.282 178.862 176.600 -0.033 0.000 1.048 162 K CA 1.531 57.782 56.287 -0.058 0.000 0.927 162 K CB -0.362 32.099 32.500 -0.064 0.000 0.712 162 K HN 0.294 nan 8.250 nan 0.000 0.441 163 A N 1.168 123.960 122.820 -0.047 0.000 1.883 163 A HA -0.233 4.090 4.320 0.005 0.000 0.217 163 A C 2.470 180.051 177.584 -0.005 0.000 1.186 163 A CA 1.788 53.811 52.037 -0.024 0.000 0.624 163 A CB -1.148 17.834 19.000 -0.030 0.000 0.822 163 A HN 0.460 nan 8.150 nan 0.000 0.444 164 c N -0.915 117.679 118.600 -0.011 0.000 2.425 164 c HA -0.077 4.496 4.570 0.005 0.000 0.277 164 c C 2.714 176.829 174.090 0.041 0.000 1.280 164 c CA 1.360 57.690 56.329 0.003 0.000 1.744 164 c CB -1.030 41.481 42.510 0.002 0.000 1.989 164 c HN 0.732 nan 8.230 nan 0.000 0.491 165 K N 0.656 121.102 120.400 0.076 0.000 2.032 165 K HA -0.276 4.047 4.320 0.005 0.000 0.209 165 K C 2.199 178.912 176.600 0.188 0.000 1.048 165 K CA 2.029 58.428 56.287 0.186 0.000 0.927 165 K CB -0.308 32.259 32.500 0.112 0.000 0.712 165 K HN 0.596 nan 8.250 nan 0.000 0.441 166 Q N 0.704 120.559 119.800 0.091 0.000 2.050 166 Q HA -0.168 4.175 4.340 0.005 0.000 0.202 166 Q C 2.039 178.079 176.000 0.067 0.000 0.980 166 Q CA 1.939 57.788 55.803 0.076 0.000 0.840 166 Q CB -0.168 28.593 28.738 0.038 0.000 0.898 166 Q HN 0.389 nan 8.270 nan 0.000 0.424 167 I N 0.402 120.994 120.570 0.036 0.000 2.118 167 I HA -0.345 3.828 4.170 0.005 0.000 0.241 167 I C 2.224 178.324 176.117 -0.028 0.000 1.070 167 I CA 1.313 62.619 61.300 0.010 0.000 1.327 167 I CB -0.209 37.789 38.000 -0.003 0.000 1.034 167 I HN 0.312 nan 8.210 nan 0.000 0.405 168 L N -1.215 119.963 121.223 -0.077 0.000 2.072 168 L HA -0.156 4.188 4.340 0.005 0.000 0.205 168 L C 2.035 178.683 176.870 -0.370 0.000 1.079 168 L CA 1.364 56.026 54.840 -0.296 0.000 0.752 168 L CB -0.331 41.411 42.059 -0.530 0.000 0.906 168 L HN 0.161 nan 8.230 nan 0.000 0.436 169 F N -1.458 118.489 119.950 -0.006 0.000 2.678 169 F HA -0.000 4.530 4.527 0.006 0.000 0.291 169 F C 2.410 178.212 175.800 0.003 0.000 1.123 169 F CA 0.913 58.911 58.000 -0.002 0.000 1.395 169 F CB -0.104 38.892 39.000 -0.006 0.000 1.121 169 F HN 0.038 nan 8.300 nan 0.000 0.592 170 T N -4.276 110.366 114.554 0.147 0.000 2.971 170 T HA 0.278 4.631 4.350 0.005 0.000 0.252 170 T C 1.635 176.367 174.700 0.053 0.000 1.022 170 T CA 0.628 62.782 62.100 0.090 0.000 0.980 170 T CB 0.207 69.120 68.868 0.076 0.000 1.044 170 T HN 0.111 nan 8.240 nan 0.000 0.501 171 G N 1.891 110.712 108.800 0.035 0.000 4.044 171 G HA2 0.441 4.405 3.960 0.005 0.000 0.297 171 G HA3 0.441 4.405 3.960 0.005 0.000 0.297 171 G C 0.179 175.086 174.900 0.011 0.000 1.101 171 G CA -0.290 44.825 45.100 0.025 0.000 0.884 171 G HN 0.585 nan 8.290 nan 0.000 0.538 172 S N 0.068 115.766 115.700 -0.004 0.000 2.624 172 S HA 0.516 4.989 4.470 0.005 0.000 0.263 172 S C 0.541 175.146 174.600 0.009 0.000 1.287 172 S CA -0.743 57.449 58.200 -0.013 0.000 0.990 172 S CB 1.506 64.683 63.200 -0.039 0.000 0.950 172 S HN 0.389 nan 8.310 nan 0.000 0.561 173 R N 1.077 121.583 120.500 0.010 0.000 2.726 173 R HA 0.354 4.697 4.340 0.005 0.000 0.272 173 R C -2.309 174.005 176.300 0.023 0.000 1.097 173 R CA -1.524 54.587 56.100 0.019 0.000 1.198 173 R CB -0.486 29.825 30.300 0.019 0.000 1.114 173 R HN 0.512 nan 8.270 nan 0.000 0.550 174 P HA 0.085 nan 4.420 nan 0.000 0.277 174 P C -0.562 176.766 177.300 0.046 0.000 1.240 174 P CA -0.398 62.723 63.100 0.036 0.000 0.798 174 P CB 0.833 32.551 31.700 0.030 0.000 0.979 175 G N 1.962 110.802 108.800 0.066 0.000 2.475 175 G HA2 0.246 4.209 3.960 0.005 0.000 0.322 175 G HA3 0.246 4.209 3.960 0.005 0.000 0.322 175 G C 0.439 175.431 174.900 0.153 0.000 1.044 175 G CA -0.543 44.609 45.100 0.087 0.000 1.047 175 G HN 0.388 nan 8.290 nan 0.000 0.436 176 R N 1.627 122.182 120.500 0.091 0.000 2.633 176 R HA 0.131 4.474 4.340 0.005 0.000 0.348 176 R C 1.044 177.343 176.300 -0.001 0.000 1.100 176 R CA -0.181 55.931 56.100 0.019 0.000 1.068 176 R CB 0.631 30.903 30.300 -0.046 0.000 1.351 176 R HN 0.499 nan 8.270 nan 0.000 0.575 177 E N 0.320 120.588 120.200 0.113 0.000 2.204 177 E HA -0.183 4.170 4.350 0.005 0.000 0.195 177 E C 1.550 178.223 176.600 0.121 0.000 0.990 177 E CA 1.160 57.620 56.400 0.099 0.000 0.821 177 E CB 0.084 29.852 29.700 0.114 0.000 0.750 177 E HN 0.487 nan 8.360 nan 0.000 0.477 178 H N -1.127 117.949 119.070 0.011 0.000 2.563 178 H HA 0.105 4.665 4.556 0.006 0.000 0.264 178 H C 0.748 176.078 175.328 0.004 0.000 0.957 178 H CA 0.406 56.463 56.048 0.016 0.000 1.173 178 H CB -0.965 28.806 29.762 0.014 0.000 1.420 178 H HN 0.040 nan 8.280 nan 0.000 0.551 179 V N -0.197 119.414 119.914 -0.504 0.000 2.834 179 V HA 0.380 4.503 4.120 0.005 0.000 0.301 179 V C -2.510 173.458 176.094 -0.210 0.000 1.066 179 V CA -2.287 59.740 62.300 -0.455 0.000 1.052 179 V CB 1.047 32.609 31.823 -0.435 0.000 1.021 179 V HN -0.055 nan 8.190 nan 0.000 0.480 180 P HA 0.125 nan 4.420 nan 0.000 0.264 180 P C -0.803 176.414 177.300 -0.138 0.000 1.183 180 P CA 0.415 63.459 63.100 -0.094 0.000 0.763 180 P CB 0.209 31.870 31.700 -0.064 0.000 0.807 181 K N 3.883 124.195 120.400 -0.148 0.000 2.307 181 K HA 0.508 4.831 4.320 0.005 0.000 0.263 181 K C -0.491 176.021 176.600 -0.147 0.000 0.973 181 K CA -0.337 55.798 56.287 -0.253 0.000 0.846 181 K CB 1.336 33.499 32.500 -0.562 0.000 1.100 181 K HN 0.435 nan 8.250 nan 0.000 0.438 182 L N 1.891 123.025 121.223 -0.148 0.000 2.381 182 L HA 0.566 4.909 4.340 0.005 0.000 0.268 182 L C -0.302 176.498 176.870 -0.117 0.000 0.997 182 L CA -1.510 53.270 54.840 -0.099 0.000 0.818 182 L CB 2.077 44.075 42.059 -0.102 0.000 1.310 182 L HN 0.084 nan 8.230 nan 0.000 0.416 183 V N 3.788 123.671 119.914 -0.051 0.000 2.398 183 V HA 0.441 4.564 4.120 0.005 0.000 0.286 183 V C 0.028 176.100 176.094 -0.038 0.000 1.026 183 V CA -0.225 62.056 62.300 -0.032 0.000 0.868 183 V CB 2.022 33.883 31.823 0.064 0.000 0.982 183 V HN 0.502 nan 8.190 nan 0.000 0.443 184 I N 4.547 125.064 120.570 -0.089 0.000 2.390 184 I HA 0.449 4.622 4.170 0.005 0.000 0.283 184 I C 0.870 177.031 176.117 0.073 0.000 1.016 184 I CA -0.250 61.033 61.300 -0.029 0.000 1.151 184 I CB 1.551 39.523 38.000 -0.047 0.000 1.293 184 I HN 0.715 nan 8.210 nan 0.000 0.458 185 G N 7.147 115.939 108.800 -0.014 0.000 2.444 185 G HA2 0.626 4.589 3.960 0.005 0.000 0.268 185 G HA3 0.626 4.589 3.960 0.005 0.000 0.268 185 G C -0.418 174.454 174.900 -0.046 0.000 1.203 185 G CA -0.516 44.565 45.100 -0.032 0.000 0.835 185 G HN 0.498 nan 8.290 nan 0.000 0.543 186 M N 2.167 121.813 119.600 0.076 0.000 2.142 186 M HA 0.354 4.837 4.480 0.005 0.000 0.299 186 M C -0.014 176.310 176.300 0.040 0.000 0.960 186 M CA -0.663 54.649 55.300 0.019 0.000 0.920 186 M CB 2.280 34.922 32.600 0.070 0.000 1.541 186 M HN 0.713 nan 8.290 nan 0.000 0.429 187 T N -2.702 111.835 114.554 -0.028 0.000 2.742 187 T HA 0.470 4.824 4.350 0.005 0.000 0.282 187 T C -0.142 174.541 174.700 -0.029 0.000 1.025 187 T CA -0.776 61.332 62.100 0.013 0.000 1.020 187 T CB 1.280 70.166 68.868 0.031 0.000 1.317 187 T HN 0.633 nan 8.240 nan 0.000 0.538 188 D N -0.938 119.459 120.400 -0.005 0.000 2.690 188 D HA 0.362 5.005 4.640 0.005 0.000 0.236 188 D C 1.534 177.811 176.300 -0.037 0.000 1.218 188 D CA 0.136 54.121 54.000 -0.023 0.000 0.829 188 D CB -0.689 40.111 40.800 0.001 0.000 1.009 188 D HN 1.232 nan 8.370 nan 0.000 0.482 189 G N -0.192 108.573 108.800 -0.060 0.000 2.284 189 G HA2 -0.323 3.640 3.960 0.005 0.000 0.261 189 G HA3 -0.323 3.640 3.960 0.005 0.000 0.261 189 G C 0.166 175.047 174.900 -0.032 0.000 0.997 189 G CA 0.363 45.425 45.100 -0.063 0.000 0.621 189 G HN 0.508 nan 8.290 nan 0.000 0.534 190 E N -0.801 119.396 120.200 -0.005 0.000 2.249 190 E HA 0.656 5.009 4.350 0.005 0.000 0.263 190 E C 0.552 177.186 176.600 0.057 0.000 0.950 190 E CA -0.269 56.144 56.400 0.020 0.000 0.827 190 E CB 1.675 31.389 29.700 0.022 0.000 1.220 190 E HN 0.536 nan 8.360 nan 0.000 0.411 191 S N 0.577 116.325 115.700 0.079 0.000 3.808 191 S HA -0.097 4.376 4.470 0.005 0.000 0.312 191 S C -0.286 174.440 174.600 0.210 0.000 1.134 191 S CA 0.482 58.764 58.200 0.136 0.000 0.884 191 S CB -1.016 62.280 63.200 0.161 0.000 0.918 191 S HN 0.605 nan 8.310 nan 0.000 0.523 192 D N 0.112 120.599 120.400 0.144 0.000 2.369 192 D HA 0.222 4.866 4.640 0.005 0.000 0.211 192 D C 1.572 177.985 176.300 0.189 0.000 1.077 192 D CA 0.650 54.748 54.000 0.163 0.000 0.842 192 D CB -0.017 40.793 40.800 0.017 0.000 0.947 192 D HN 0.372 nan 8.370 nan 0.000 0.509 193 S N 0.680 116.464 115.700 0.140 0.000 2.368 193 S HA -0.140 4.334 4.470 0.005 0.000 0.224 193 S C 1.401 176.060 174.600 0.099 0.000 1.029 193 S CA 1.052 59.311 58.200 0.098 0.000 0.988 193 S CB 0.041 63.279 63.200 0.063 0.000 0.838 193 S HN -0.020 nan 8.310 nan 0.000 0.462 194 D N 0.471 120.932 120.400 0.102 0.000 2.144 194 D HA -0.021 4.622 4.640 0.005 0.000 0.199 194 D C 1.434 177.715 176.300 -0.032 0.000 0.984 194 D CA 0.870 54.875 54.000 0.009 0.000 0.834 194 D CB -0.435 40.339 40.800 -0.044 0.000 0.955 194 D HN 0.469 nan 8.370 nan 0.000 0.465 195 F N 0.690 120.641 119.950 0.002 0.000 2.333 195 F HA -0.059 4.472 4.527 0.006 0.000 0.300 195 F C 2.401 178.198 175.800 -0.006 0.000 1.083 195 F CA 0.877 58.874 58.000 -0.005 0.000 1.395 195 F CB 0.060 39.064 39.000 0.007 0.000 1.056 195 F HN -0.131 nan 8.300 nan 0.000 0.529 196 R N -0.856 119.736 120.500 0.153 0.000 2.100 196 R HA -0.037 4.306 4.340 0.005 0.000 0.220 196 R C 2.135 178.456 176.300 0.035 0.000 1.091 196 R CA 1.772 57.921 56.100 0.081 0.000 0.986 196 R CB -0.379 29.958 30.300 0.062 0.000 0.888 196 R HN 0.330 nan 8.270 nan 0.000 0.444 197 T N -2.074 112.490 114.554 0.016 0.000 3.000 197 T HA 0.133 4.486 4.350 0.005 0.000 0.248 197 T C 1.012 175.697 174.700 -0.025 0.000 1.034 197 T CA -0.028 62.071 62.100 -0.003 0.000 1.060 197 T CB -0.342 68.527 68.868 0.001 0.000 0.983 197 T HN 0.018 nan 8.240 nan 0.000 0.482 198 V N 0.804 120.687 119.914 -0.050 0.000 3.096 198 V HA 0.402 4.525 4.120 0.005 0.000 0.306 198 V C 1.611 177.666 176.094 -0.065 0.000 1.088 198 V CA -0.683 61.575 62.300 -0.070 0.000 1.129 198 V CB 0.556 32.312 31.823 -0.110 0.000 1.014 198 V HN 0.227 nan 8.190 nan 0.000 0.486 199 R N 2.331 122.794 120.500 -0.062 0.000 2.096 199 R HA -0.066 4.277 4.340 0.005 0.000 0.235 199 R C 2.382 178.645 176.300 -0.061 0.000 1.127 199 R CA 1.567 57.634 56.100 -0.054 0.000 0.968 199 R CB -0.748 29.521 30.300 -0.051 0.000 0.861 199 R HN 0.984 nan 8.270 nan 0.000 0.440 200 A N 1.056 123.830 122.820 -0.076 0.000 1.940 200 A HA -0.152 4.171 4.320 0.005 0.000 0.219 200 A C 2.330 179.875 177.584 -0.065 0.000 1.176 200 A CA 1.823 53.813 52.037 -0.078 0.000 0.631 200 A CB -0.494 18.441 19.000 -0.107 0.000 0.814 200 A HN 0.413 nan 8.150 nan 0.000 0.446 201 A N -0.571 122.207 122.820 -0.071 0.000 1.855 201 A HA -0.119 4.204 4.320 0.005 0.000 0.215 201 A C 2.162 179.738 177.584 -0.015 0.000 1.191 201 A CA 1.700 53.717 52.037 -0.033 0.000 0.613 201 A CB -0.434 18.547 19.000 -0.030 0.000 0.829 201 A HN 0.347 nan 8.150 nan 0.000 0.442 202 K N -0.129 120.255 120.400 -0.026 0.000 2.044 202 K HA -0.200 4.123 4.320 0.005 0.000 0.210 202 K C 1.946 178.521 176.600 -0.042 0.000 1.049 202 K CA 1.943 58.214 56.287 -0.026 0.000 0.927 202 K CB -0.362 32.120 32.500 -0.030 0.000 0.713 202 K HN 0.681 nan 8.250 nan 0.000 0.443 203 E N 0.311 120.476 120.200 -0.058 0.000 2.058 203 E HA -0.184 4.169 4.350 0.005 0.000 0.194 203 E C 2.171 178.697 176.600 -0.124 0.000 0.997 203 E CA 1.275 57.620 56.400 -0.091 0.000 0.801 203 E CB -0.206 29.440 29.700 -0.089 0.000 0.746 203 E HN 0.254 nan 8.360 nan 0.000 0.450 204 I N 0.871 121.401 120.570 -0.067 0.000 2.151 204 I HA -0.351 3.822 4.170 0.005 0.000 0.243 204 I C 2.531 178.650 176.117 0.003 0.000 1.080 204 I CA 1.452 62.752 61.300 -0.001 0.000 1.339 204 I CB -0.274 37.798 38.000 0.121 0.000 1.039 204 I HN 0.050 nan 8.210 nan 0.000 0.409 205 R N 0.618 121.122 120.500 0.008 0.000 2.096 205 R HA -0.204 4.139 4.340 0.005 0.000 0.235 205 R C 2.215 178.506 176.300 -0.014 0.000 1.127 205 R CA 1.734 57.846 56.100 0.019 0.000 0.968 205 R CB -0.455 29.857 30.300 0.019 0.000 0.861 205 R HN 0.607 nan 8.270 nan 0.000 0.440 206 E N 1.308 121.476 120.200 -0.054 0.000 2.150 206 E HA -0.159 4.194 4.350 0.005 0.000 0.193 206 E C 1.651 178.183 176.600 -0.114 0.000 0.985 206 E CA 0.891 57.249 56.400 -0.070 0.000 0.814 206 E CB -0.357 29.300 29.700 -0.071 0.000 0.752 206 E HN 0.281 nan 8.360 nan 0.000 0.466 207 L N 0.529 121.617 121.223 -0.225 0.000 2.642 207 L HA 0.043 4.386 4.340 0.005 0.000 0.236 207 L C 1.607 178.425 176.870 -0.086 0.000 1.169 207 L CA 0.804 55.429 54.840 -0.358 0.000 0.851 207 L CB -0.499 40.900 42.059 -1.099 0.000 0.968 207 L HN 0.590 nan 8.230 nan 0.000 0.453 208 G N -0.711 108.101 108.800 0.020 0.000 2.176 208 G HA2 -0.226 3.738 3.960 0.005 0.000 0.253 208 G HA3 -0.226 3.738 3.960 0.005 0.000 0.253 208 G C 0.579 175.599 174.900 0.201 0.000 0.979 208 G CA -0.190 44.975 45.100 0.109 0.000 0.641 208 G HN 0.553 nan 8.290 nan 0.000 0.530 209 G N -0.237 108.758 108.800 0.324 0.000 2.442 209 G HA2 0.527 4.490 3.960 0.005 0.000 0.249 209 G HA3 0.527 4.490 3.960 0.005 0.000 0.249 209 G C 0.119 175.106 174.900 0.144 0.000 1.263 209 G CA -0.363 44.933 45.100 0.326 0.000 0.846 209 G HN 0.670 nan 8.290 nan 0.000 0.555 210 I N 1.500 122.120 120.570 0.084 0.000 2.321 210 I HA 0.226 4.399 4.170 0.005 0.000 0.291 210 I C -0.384 175.762 176.117 0.047 0.000 0.998 210 I CA -0.691 60.641 61.300 0.052 0.000 1.227 210 I CB 1.897 39.914 38.000 0.028 0.000 1.368 210 I HN 0.004 nan 8.210 nan 0.000 0.466 211 V N 5.475 125.424 119.914 0.058 0.000 2.357 211 V HA 0.458 4.581 4.120 0.005 0.000 0.284 211 V C -0.113 176.009 176.094 0.046 0.000 1.018 211 V CA -0.257 62.088 62.300 0.076 0.000 0.841 211 V CB 1.611 33.507 31.823 0.123 0.000 0.991 211 V HN 0.768 nan 8.190 nan 0.000 0.437 212 T N 4.113 118.672 114.554 0.008 0.000 2.921 212 T HA 0.580 4.933 4.350 0.005 0.000 0.297 212 T C -0.595 174.026 174.700 -0.131 0.000 1.013 212 T CA -0.486 61.587 62.100 -0.044 0.000 0.990 212 T CB 1.919 70.769 68.868 -0.031 0.000 1.023 212 T HN 0.282 nan 8.240 nan 0.000 0.447 213 V N 4.361 124.145 119.914 -0.217 0.000 2.417 213 V HA 0.492 4.615 4.120 0.005 0.000 0.291 213 V C -0.229 175.716 176.094 -0.248 0.000 1.024 213 V CA -0.901 61.171 62.300 -0.380 0.000 0.861 213 V CB 1.409 32.869 31.823 -0.605 0.000 0.985 213 V HN 0.726 nan 8.190 nan 0.000 0.436 214 L N 3.886 124.970 121.223 -0.232 0.000 2.289 214 L HA 0.688 5.031 4.340 0.005 0.000 0.285 214 L C 0.573 177.296 176.870 -0.245 0.000 1.049 214 L CA -0.527 54.167 54.840 -0.243 0.000 0.804 214 L CB 1.578 43.462 42.059 -0.291 0.000 1.195 214 L HN 0.738 nan 8.230 nan 0.000 0.428 215 A N 4.188 126.867 122.820 -0.235 0.000 2.910 215 A HA 0.469 4.792 4.320 0.005 0.000 0.316 215 A C -0.140 177.302 177.584 -0.236 0.000 1.493 215 A CA -0.422 51.501 52.037 -0.190 0.000 1.150 215 A CB -0.153 18.765 19.000 -0.138 0.000 1.159 215 A HN 0.441 nan 8.150 nan 0.000 0.526 216 V N 2.508 122.262 119.914 -0.267 0.000 2.338 216 V HA 0.608 4.731 4.120 0.005 0.000 0.255 216 V C 0.890 176.882 176.094 -0.171 0.000 1.082 216 V CA 0.844 62.955 62.300 -0.315 0.000 0.951 216 V CB -0.420 31.183 31.823 -0.366 0.000 1.102 216 V HN 1.124 nan 8.190 nan 0.000 0.489 217 G N 0.000 108.713 108.800 -0.144 0.000 5.446 217 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 217 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 217 G CA 0.000 45.048 45.100 -0.087 0.000 0.502 217 G HN 0.000 nan 8.290 nan 0.000 0.925