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 2a4v_1_A DATA FIRST_RESID 59 DATA SEQUENCE DVNELEIGDP IPDLSLLNED NDSISLKKIT ENNRVVVFFV YPRASTPGST DATA SEQUENCE RQASGFRDNY QELKEYAAVF GLSADSVTSQ KKFQSKQNLP YHLLSDPKRE DATA SEQUENCE FIGLLGAKKT PLSGSIRSHF IFVDGKLKFK RVKISPEVSV NDAKKEVLEV DATA SEQUENCE AEKFKE 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 59 D HA 0.000 nan 4.640 nan 0.000 0.175 59 D C 0.000 176.296 176.300 -0.007 0.000 2.045 59 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 59 D CB 0.000 40.792 40.800 -0.013 0.000 0.688 60 V N 0.569 120.479 119.914 -0.006 0.000 2.453 60 V HA -0.061 4.059 4.120 0.000 0.000 0.247 60 V C 0.661 176.754 176.094 -0.003 0.000 1.048 60 V CA 2.153 64.451 62.300 -0.004 0.000 1.049 60 V CB -0.594 31.227 31.823 -0.004 0.000 0.672 60 V HN 0.637 nan 8.190 nan 0.000 0.457 61 N N 0.142 118.840 118.700 -0.004 0.000 2.466 61 N HA 0.066 4.806 4.740 0.000 0.000 0.251 61 N C 0.306 175.816 175.510 -0.001 0.000 1.164 61 N CA -0.185 52.865 53.050 -0.001 0.000 0.888 61 N CB 0.109 38.596 38.487 -0.001 0.000 1.177 61 N HN 0.626 nan 8.380 nan 0.000 0.498 62 E N 1.648 121.846 120.200 -0.004 0.000 2.366 62 E HA 0.033 4.383 4.350 0.000 0.000 0.266 62 E C -0.208 176.392 176.600 0.000 0.000 1.015 62 E CA -0.457 55.938 56.400 -0.009 0.000 0.906 62 E CB 0.676 30.370 29.700 -0.009 0.000 0.979 62 E HN 0.354 nan 8.360 nan 0.000 0.443 63 L N 4.481 125.703 121.223 -0.002 0.000 2.485 63 L HA 0.053 4.393 4.340 0.000 0.000 0.275 63 L C 0.653 177.530 176.870 0.010 0.000 1.207 63 L CA 0.422 55.272 54.840 0.017 0.000 0.855 63 L CB 0.195 42.277 42.059 0.039 0.000 1.114 63 L HN 0.567 nan 8.230 nan 0.000 0.485 64 E N 2.306 122.512 120.200 0.011 0.000 2.320 64 E HA 0.431 4.781 4.350 0.000 0.000 0.264 64 E C -0.451 176.139 176.600 -0.016 0.000 0.923 64 E CA -1.090 55.311 56.400 0.002 0.000 0.796 64 E CB 2.028 31.729 29.700 0.002 0.000 1.262 64 E HN 0.250 nan 8.360 nan 0.000 0.428 65 I N 1.319 121.868 120.570 -0.034 0.000 2.906 65 I HA -0.074 4.096 4.170 0.000 0.000 0.302 65 I C 1.574 177.666 176.117 -0.042 0.000 1.220 65 I CA 1.683 62.943 61.300 -0.066 0.000 1.441 65 I CB -1.033 36.914 38.000 -0.089 0.000 1.336 65 I HN 0.929 nan 8.210 nan 0.000 0.565 66 G N 5.155 113.932 108.800 -0.038 0.000 2.234 66 G HA2 -0.198 3.762 3.960 0.000 0.000 0.235 66 G HA3 -0.198 3.762 3.960 0.000 0.000 0.235 66 G C 0.153 175.074 174.900 0.036 0.000 0.997 66 G CA -0.210 44.890 45.100 0.001 0.000 0.623 66 G HN 0.555 nan 8.290 nan 0.000 0.514 67 D N 2.998 123.423 120.400 0.041 0.000 2.382 67 D HA 0.421 5.061 4.640 0.000 0.000 0.245 67 D C -1.780 174.611 176.300 0.151 0.000 1.120 67 D CA -0.782 53.264 54.000 0.078 0.000 0.890 67 D CB 1.174 42.017 40.800 0.071 0.000 1.201 67 D HN 0.225 nan 8.370 nan 0.000 0.433 68 P HA 0.095 nan 4.420 nan 0.000 0.271 68 P C 0.331 177.773 177.300 0.238 0.000 1.218 68 P CA -0.472 62.734 63.100 0.177 0.000 0.780 68 P CB 0.766 32.519 31.700 0.089 0.000 0.901 69 I N 3.829 124.542 120.570 0.239 0.000 2.845 69 I HA -0.002 4.168 4.170 0.000 0.000 0.296 69 I C -1.914 174.149 176.117 -0.090 0.000 1.216 69 I CA -1.508 59.787 61.300 -0.008 0.000 1.438 69 I CB -0.059 37.672 38.000 -0.449 0.000 1.342 69 I HN 0.266 nan 8.210 nan 0.000 0.577 70 P HA -0.010 nan 4.420 nan 0.000 0.264 70 P C -1.003 176.147 177.300 -0.251 0.000 1.193 70 P CA 0.016 63.018 63.100 -0.162 0.000 0.763 70 P CB 0.332 31.930 31.700 -0.170 0.000 0.810 71 D N 3.863 124.164 120.400 -0.165 0.000 2.600 71 D HA 0.142 4.782 4.640 0.000 0.000 0.226 71 D C -0.477 175.715 176.300 -0.179 0.000 1.119 71 D CA 0.368 54.270 54.000 -0.163 0.000 1.051 71 D CB -0.668 40.071 40.800 -0.102 0.000 1.106 71 D HN 0.226 nan 8.370 nan 0.000 0.491 72 L N 0.134 121.201 121.223 -0.261 0.000 2.283 72 L HA 0.537 4.877 4.340 0.000 0.000 0.259 72 L C 0.261 176.969 176.870 -0.270 0.000 1.027 72 L CA -0.980 53.710 54.840 -0.249 0.000 0.828 72 L CB 2.104 43.989 42.059 -0.289 0.000 1.380 72 L HN -0.158 nan 8.230 nan 0.000 0.425 73 S N 1.001 116.576 115.700 -0.208 0.000 2.513 73 S HA 0.799 5.270 4.470 0.000 0.000 0.299 73 S C -0.829 173.670 174.600 -0.168 0.000 1.087 73 S CA -0.549 57.537 58.200 -0.190 0.000 1.012 73 S CB 1.782 64.903 63.200 -0.131 0.000 1.044 73 S HN 0.310 nan 8.310 nan 0.000 0.485 74 L N 2.307 123.432 121.223 -0.163 0.000 2.388 74 L HA 0.574 4.914 4.340 0.000 0.000 0.264 74 L C -0.989 175.837 176.870 -0.074 0.000 0.998 74 L CA -0.897 53.878 54.840 -0.109 0.000 0.817 74 L CB 1.460 43.456 42.059 -0.105 0.000 1.338 74 L HN 0.409 nan 8.230 nan 0.000 0.414 75 L N 2.508 123.705 121.223 -0.044 0.000 2.331 75 L HA 0.248 4.588 4.340 0.000 0.000 0.278 75 L C 0.210 177.074 176.870 -0.010 0.000 1.106 75 L CA -0.531 54.290 54.840 -0.032 0.000 0.824 75 L CB 0.721 42.767 42.059 -0.021 0.000 1.142 75 L HN 0.699 nan 8.230 nan 0.000 0.443 76 N N 2.695 121.377 118.700 -0.031 0.000 2.366 76 N HA -0.020 4.720 4.740 0.000 0.000 0.277 76 N C 0.716 176.229 175.510 0.004 0.000 1.275 76 N CA -0.484 52.555 53.050 -0.017 0.000 0.964 76 N CB 0.273 38.647 38.487 -0.187 0.000 1.167 76 N HN 0.624 nan 8.380 nan 0.000 0.568 77 E N -1.217 119.006 120.200 0.039 0.000 2.418 77 E HA -0.145 4.205 4.350 0.000 0.000 0.197 77 E C -0.451 176.169 176.600 0.033 0.000 1.026 77 E CA 0.973 57.410 56.400 0.062 0.000 0.862 77 E CB -0.321 29.435 29.700 0.094 0.000 0.799 77 E HN 0.552 nan 8.360 nan 0.000 0.518 78 D N 0.950 121.351 120.400 0.001 0.000 2.349 78 D HA 0.024 4.665 4.640 0.000 0.000 0.214 78 D C 0.029 176.323 176.300 -0.011 0.000 1.063 78 D CA -0.053 53.946 54.000 -0.002 0.000 0.847 78 D CB -0.113 40.681 40.800 -0.009 0.000 0.933 78 D HN 0.028 nan 8.370 nan 0.000 0.513 79 N N 1.317 120.009 118.700 -0.014 0.000 2.818 79 N HA -0.147 4.593 4.740 0.000 0.000 0.250 79 N C -1.304 174.190 175.510 -0.027 0.000 1.108 79 N CA 0.524 53.566 53.050 -0.014 0.000 0.745 79 N CB -0.738 37.746 38.487 -0.005 0.000 1.104 79 N HN 0.159 nan 8.380 nan 0.000 0.557 80 D N -0.204 120.168 120.400 -0.046 0.000 2.177 80 D HA 0.212 4.853 4.640 0.000 0.000 0.247 80 D C 0.125 176.389 176.300 -0.060 0.000 1.063 80 D CA -0.035 53.933 54.000 -0.053 0.000 0.867 80 D CB 1.401 42.161 40.800 -0.066 0.000 1.168 80 D HN 0.120 nan 8.370 nan 0.000 0.445 81 S N 2.212 117.882 115.700 -0.050 0.000 2.505 81 S HA 0.322 4.792 4.470 0.000 0.000 0.276 81 S C -0.180 174.381 174.600 -0.065 0.000 1.274 81 S CA -0.649 57.516 58.200 -0.058 0.000 1.053 81 S CB 0.020 63.188 63.200 -0.053 0.000 0.919 81 S HN 0.249 nan 8.310 nan 0.000 0.490 82 I N 4.342 124.861 120.570 -0.084 0.000 2.389 82 I HA 0.232 4.402 4.170 0.000 0.000 0.288 82 I C 0.408 176.438 176.117 -0.145 0.000 0.999 82 I CA -0.522 60.721 61.300 -0.095 0.000 1.129 82 I CB 1.534 39.473 38.000 -0.101 0.000 1.288 82 I HN 0.595 nan 8.210 nan 0.000 0.444 83 S N 6.106 121.730 115.700 -0.128 0.000 2.474 83 S HA 0.315 4.785 4.470 0.000 0.000 0.276 83 S C 1.182 175.658 174.600 -0.208 0.000 1.227 83 S CA -0.538 57.567 58.200 -0.158 0.000 1.050 83 S CB 0.575 63.710 63.200 -0.109 0.000 0.939 83 S HN 0.542 nan 8.310 nan 0.000 0.490 84 L N 4.777 125.815 121.223 -0.309 0.000 2.046 84 L HA -0.081 4.259 4.340 0.000 0.000 0.208 84 L C 2.672 179.387 176.870 -0.259 0.000 1.077 84 L CA 1.405 56.015 54.840 -0.382 0.000 0.747 84 L CB -0.437 41.195 42.059 -0.712 0.000 0.896 84 L HN 0.707 nan 8.230 nan 0.000 0.432 85 K N 0.799 121.068 120.400 -0.217 0.000 2.026 85 K HA -0.257 4.063 4.320 0.000 0.000 0.208 85 K C 2.254 178.805 176.600 -0.081 0.000 1.048 85 K CA 1.614 57.819 56.287 -0.137 0.000 0.929 85 K CB 0.054 32.487 32.500 -0.112 0.000 0.713 85 K HN -0.062 nan 8.250 nan 0.000 0.439 86 K N 1.237 121.592 120.400 -0.076 0.000 2.097 86 K HA -0.087 4.233 4.320 0.000 0.000 0.206 86 K C 1.787 178.382 176.600 -0.008 0.000 1.049 86 K CA 1.457 57.723 56.287 -0.035 0.000 0.933 86 K CB -0.218 32.263 32.500 -0.031 0.000 0.717 86 K HN 0.264 nan 8.250 nan 0.000 0.442 87 I N 0.532 121.088 120.570 -0.025 0.000 2.208 87 I HA -0.290 3.880 4.170 0.000 0.000 0.245 87 I C 2.155 178.305 176.117 0.055 0.000 1.097 87 I CA 1.831 63.150 61.300 0.031 0.000 1.363 87 I CB -0.970 37.011 38.000 -0.032 0.000 1.051 87 I HN 0.328 nan 8.210 nan 0.000 0.413 88 T N -2.210 112.358 114.554 0.022 0.000 3.035 88 T HA -0.041 4.309 4.350 0.000 0.000 0.268 88 T C 1.564 176.299 174.700 0.059 0.000 1.109 88 T CA 0.804 62.940 62.100 0.058 0.000 1.119 88 T CB -0.247 68.643 68.868 0.037 0.000 0.900 88 T HN 0.412 nan 8.240 nan 0.000 0.503 89 E N 1.073 121.292 120.200 0.031 0.000 2.112 89 E HA -0.022 4.328 4.350 0.000 0.000 0.190 89 E C 2.062 178.681 176.600 0.032 0.000 0.979 89 E CA 0.688 57.103 56.400 0.026 0.000 0.814 89 E CB -0.012 29.694 29.700 0.010 0.000 0.762 89 E HN 0.392 nan 8.360 nan 0.000 0.460 90 N N 0.507 119.233 118.700 0.043 0.000 2.376 90 N HA 0.001 4.741 4.740 0.000 0.000 0.177 90 N C -0.091 175.454 175.510 0.059 0.000 1.024 90 N CA 0.550 53.630 53.050 0.049 0.000 0.893 90 N CB 0.216 38.742 38.487 0.064 0.000 0.980 90 N HN 0.077 nan 8.380 nan 0.000 0.439 91 N N 0.439 119.187 118.700 0.081 0.000 2.314 91 N HA 0.211 4.952 4.740 0.000 0.000 0.294 91 N C 0.590 176.166 175.510 0.110 0.000 1.029 91 N CA -0.339 52.770 53.050 0.098 0.000 0.845 91 N CB 2.123 40.691 38.487 0.136 0.000 1.321 91 N HN -0.028 nan 8.380 nan 0.000 0.481 92 R N 0.238 120.796 120.500 0.096 0.000 2.096 92 R HA 0.004 4.344 4.340 0.000 0.000 0.235 92 R C 0.212 176.673 176.300 0.268 0.000 1.127 92 R CA 1.022 57.192 56.100 0.117 0.000 0.968 92 R CB 0.152 30.429 30.300 -0.038 0.000 0.861 92 R HN 0.302 nan 8.270 nan 0.000 0.440 93 V N 1.127 121.210 119.914 0.283 0.000 2.588 93 V HA 0.353 4.473 4.120 0.000 0.000 0.304 93 V C -0.460 175.778 176.094 0.239 0.000 1.042 93 V CA -0.761 61.724 62.300 0.308 0.000 0.877 93 V CB 2.263 34.278 31.823 0.321 0.000 0.996 93 V HN -0.210 nan 8.190 nan 0.000 0.425 94 V N 4.616 124.681 119.914 0.252 0.000 2.638 94 V HA 0.527 4.647 4.120 0.000 0.000 0.306 94 V C -0.471 175.701 176.094 0.131 0.000 1.052 94 V CA -0.690 61.686 62.300 0.126 0.000 0.885 94 V CB 2.227 34.045 31.823 -0.009 0.000 0.999 94 V HN 0.604 nan 8.190 nan 0.000 0.424 95 V N 4.761 124.687 119.914 0.020 0.000 2.398 95 V HA 0.527 4.647 4.120 0.000 0.000 0.286 95 V C -0.795 175.252 176.094 -0.079 0.000 1.026 95 V CA -0.357 61.993 62.300 0.084 0.000 0.868 95 V CB 1.272 33.145 31.823 0.083 0.000 0.982 95 V HN 0.671 nan 8.190 nan 0.000 0.443 96 F N 5.708 125.899 119.950 0.402 0.000 2.402 96 F HA 0.618 5.145 4.527 -0.000 0.000 0.355 96 F C -0.060 175.918 175.800 0.298 0.000 1.123 96 F CA -0.872 57.318 58.000 0.317 0.000 1.021 96 F CB 1.245 40.475 39.000 0.385 0.000 1.160 96 F HN 0.518 nan 8.300 nan 0.000 0.451 97 F N 1.941 121.994 119.950 0.172 0.000 2.443 97 F HA 0.846 5.373 4.527 -0.000 0.000 0.335 97 F C -1.193 174.730 175.800 0.206 0.000 1.104 97 F CA -1.446 56.621 58.000 0.112 0.000 1.013 97 F CB 0.694 39.544 39.000 -0.249 0.000 1.136 97 F HN 0.078 nan 8.300 nan 0.000 0.470 98 V N 5.128 125.245 119.914 0.338 0.000 2.435 98 V HA 0.416 4.536 4.120 0.000 0.000 0.290 98 V C -0.745 175.510 176.094 0.268 0.000 1.030 98 V CA -0.755 61.629 62.300 0.140 0.000 0.881 98 V CB 0.968 32.899 31.823 0.180 0.000 0.983 98 V HN 0.824 nan 8.190 nan 0.000 0.445 99 Y N 3.304 123.739 120.300 0.225 0.000 2.570 99 Y HA 0.677 5.226 4.550 -0.000 0.000 0.345 99 Y C -2.481 173.494 175.900 0.125 0.000 1.014 99 Y CA -3.044 55.186 58.100 0.217 0.000 1.063 99 Y CB 0.893 39.533 38.460 0.300 0.000 1.272 99 Y HN 0.328 nan 8.280 nan 0.000 0.477 100 P HA 0.010 nan 4.420 nan 0.000 0.215 100 P C -0.617 176.773 177.300 0.150 0.000 1.157 100 P CA 1.458 64.639 63.100 0.135 0.000 0.863 100 P CB 0.347 32.116 31.700 0.115 0.000 0.787 101 R N -1.271 119.382 120.500 0.255 0.000 2.548 101 R HA 0.630 4.970 4.340 0.000 0.000 0.280 101 R C -0.919 175.434 176.300 0.089 0.000 1.061 101 R CA -0.819 55.378 56.100 0.161 0.000 0.915 101 R CB 2.106 32.434 30.300 0.045 0.000 1.210 101 R HN -0.034 nan 8.270 nan 0.000 0.442 102 A N 1.146 123.976 122.820 0.017 0.000 2.483 102 A HA 0.273 4.593 4.320 0.000 0.000 0.238 102 A C 0.335 177.469 177.584 -0.750 0.000 1.070 102 A CA 0.545 52.216 52.037 -0.611 0.000 0.770 102 A CB 0.103 18.938 19.000 -0.274 0.000 1.008 102 A HN 0.880 nan 8.150 nan 0.000 0.497 103 S N -0.550 114.329 115.700 -1.368 0.000 3.783 103 S HA -0.140 4.330 4.470 0.000 0.000 0.360 103 S C 0.245 174.690 174.600 -0.258 0.000 1.006 103 S CA 1.038 58.910 58.200 -0.547 0.000 1.115 103 S CB -2.451 60.606 63.200 -0.239 0.000 0.893 103 S HN 2.036 nan 8.310 nan 0.000 0.475 104 T N -2.889 111.518 114.554 -0.246 0.000 2.916 104 T HA 0.714 5.064 4.350 0.000 0.000 0.292 104 T C -2.229 172.449 174.700 -0.037 0.000 1.064 104 T CA -2.126 59.917 62.100 -0.094 0.000 1.011 104 T CB 2.081 70.911 68.868 -0.064 0.000 1.152 104 T HN -0.155 nan 8.240 nan 0.000 0.510 105 P HA 0.002 nan 4.420 nan 0.000 0.216 105 P C 1.747 179.070 177.300 0.039 0.000 1.150 105 P CA 1.442 64.556 63.100 0.024 0.000 0.843 105 P CB -0.356 31.356 31.700 0.020 0.000 0.787 106 G N -0.885 107.938 108.800 0.038 0.000 2.404 106 G HA2 -0.197 3.763 3.960 0.000 0.000 0.215 106 G HA3 -0.197 3.763 3.960 0.000 0.000 0.215 106 G C 1.689 176.644 174.900 0.091 0.000 1.174 106 G CA 0.843 45.982 45.100 0.065 0.000 0.780 106 G HN 0.195 nan 8.290 nan 0.000 0.537 107 S N 0.353 116.089 115.700 0.061 0.000 2.383 107 S HA -0.091 4.379 4.470 0.000 0.000 0.227 107 S C 2.529 177.242 174.600 0.187 0.000 1.026 107 S CA 1.613 59.832 58.200 0.032 0.000 0.981 107 S CB -0.403 62.650 63.200 -0.246 0.000 0.818 107 S HN 0.419 nan 8.310 nan 0.000 0.472 108 T N 2.417 117.090 114.554 0.200 0.000 2.746 108 T HA -0.063 4.288 4.350 0.000 0.000 0.267 108 T C 1.894 176.685 174.700 0.152 0.000 1.039 108 T CA 1.012 63.287 62.100 0.292 0.000 1.142 108 T CB -0.164 68.835 68.868 0.218 0.000 0.866 108 T HN 0.373 nan 8.240 nan 0.000 0.444 109 R N 0.800 121.360 120.500 0.100 0.000 2.091 109 R HA -0.117 4.223 4.340 0.000 0.000 0.238 109 R C 2.665 178.995 176.300 0.049 0.000 1.136 109 R CA 1.455 57.589 56.100 0.057 0.000 0.959 109 R CB -0.315 30.011 30.300 0.043 0.000 0.856 109 R HN 0.491 nan 8.270 nan 0.000 0.437 110 Q N 0.391 120.245 119.800 0.091 0.000 2.016 110 Q HA -0.118 4.222 4.340 0.000 0.000 0.200 110 Q C 2.149 178.173 176.000 0.040 0.000 0.978 110 Q CA 1.550 57.401 55.803 0.080 0.000 0.833 110 Q CB -0.091 28.761 28.738 0.189 0.000 0.895 110 Q HN 0.356 nan 8.270 nan 0.000 0.427 111 A N 0.705 123.600 122.820 0.124 0.000 1.908 111 A HA -0.230 4.090 4.320 0.000 0.000 0.218 111 A C 2.230 179.895 177.584 0.135 0.000 1.181 111 A CA 2.177 54.323 52.037 0.183 0.000 0.627 111 A CB -0.983 18.077 19.000 0.100 0.000 0.818 111 A HN 0.625 nan 8.150 nan 0.000 0.445 112 S N -0.453 115.278 115.700 0.052 0.000 2.399 112 S HA 0.018 4.488 4.470 0.000 0.000 0.231 112 S C 2.009 176.615 174.600 0.009 0.000 1.022 112 S CA 1.447 59.660 58.200 0.022 0.000 0.983 112 S CB -1.050 62.155 63.200 0.008 0.000 0.803 112 S HN 0.683 nan 8.310 nan 0.000 0.480 113 G N 0.433 109.206 108.800 -0.044 0.000 2.402 113 G HA2 -0.023 3.937 3.960 0.000 0.000 0.216 113 G HA3 -0.023 3.937 3.960 0.000 0.000 0.216 113 G C 1.106 175.869 174.900 -0.228 0.000 1.162 113 G CA 0.617 45.620 45.100 -0.160 0.000 0.777 113 G HN 0.537 nan 8.290 nan 0.000 0.539 114 F N 0.744 120.582 119.950 -0.186 0.000 2.171 114 F HA 0.035 4.562 4.527 -0.000 0.000 0.300 114 F C 2.710 178.569 175.800 0.097 0.000 1.090 114 F CA 1.420 59.315 58.000 -0.176 0.000 1.293 114 F CB -0.125 38.570 39.000 -0.507 0.000 1.013 114 F HN 0.033 nan 8.300 nan 0.000 0.486 115 R N 0.613 121.330 120.500 0.362 0.000 2.073 115 R HA -0.172 4.169 4.340 0.000 0.000 0.234 115 R C 1.597 178.006 176.300 0.181 0.000 1.134 115 R CA 2.117 58.399 56.100 0.302 0.000 0.952 115 R CB -0.437 29.930 30.300 0.111 0.000 0.850 115 R HN 0.134 nan 8.270 nan 0.000 0.433 116 D N 0.136 120.583 120.400 0.077 0.000 2.264 116 D HA -0.083 4.557 4.640 0.000 0.000 0.208 116 D C 0.974 177.282 176.300 0.013 0.000 0.966 116 D CA 0.795 54.810 54.000 0.025 0.000 0.864 116 D CB -0.186 40.600 40.800 -0.024 0.000 0.933 116 D HN 0.235 nan 8.370 nan 0.000 0.499 117 N N -0.490 118.211 118.700 0.001 0.000 2.336 117 N HA -0.068 4.672 4.740 0.000 0.000 0.189 117 N C 1.236 176.781 175.510 0.058 0.000 1.113 117 N CA -0.037 52.997 53.050 -0.027 0.000 0.858 117 N CB 0.027 38.419 38.487 -0.158 0.000 0.970 117 N HN 0.236 nan 8.380 nan 0.000 0.471 118 Y N 1.786 122.111 120.300 0.041 0.000 2.200 118 Y HA -0.114 4.436 4.550 -0.000 0.000 0.290 118 Y C 2.455 178.390 175.900 0.058 0.000 1.137 118 Y CA 1.682 59.831 58.100 0.081 0.000 1.163 118 Y CB -0.067 38.495 38.460 0.170 0.000 0.988 118 Y HN 0.093 nan 8.280 nan 0.000 0.518 119 Q N 0.072 119.883 119.800 0.018 0.000 2.152 119 Q HA -0.293 4.047 4.340 0.000 0.000 0.206 119 Q C 2.244 178.187 176.000 -0.095 0.000 0.985 119 Q CA 2.174 57.945 55.803 -0.052 0.000 0.863 119 Q CB -0.164 28.582 28.738 0.013 0.000 0.904 119 Q HN 0.699 nan 8.270 nan 0.000 0.422 120 E N -0.188 119.981 120.200 -0.052 0.000 2.033 120 E HA -0.138 4.212 4.350 0.000 0.000 0.189 120 E C 2.107 178.742 176.600 0.058 0.000 0.979 120 E CA 0.513 56.919 56.400 0.010 0.000 0.802 120 E CB -0.056 29.650 29.700 0.011 0.000 0.763 120 E HN 0.368 nan 8.360 nan 0.000 0.449 121 L N 1.375 122.574 121.223 -0.040 0.000 2.131 121 L HA -0.174 4.166 4.340 0.000 0.000 0.210 121 L C 2.591 179.434 176.870 -0.045 0.000 1.092 121 L CA 1.572 56.412 54.840 -0.000 0.000 0.759 121 L CB -0.521 41.520 42.059 -0.030 0.000 0.903 121 L HN 0.187 nan 8.230 nan 0.000 0.435 122 K N -0.418 119.755 120.400 -0.377 0.000 2.515 122 K HA -0.125 4.195 4.320 0.000 0.000 0.196 122 K C 1.048 177.553 176.600 -0.157 0.000 1.038 122 K CA 0.937 56.976 56.287 -0.412 0.000 0.967 122 K CB -0.001 32.023 32.500 -0.793 0.000 0.780 122 K HN 0.228 nan 8.250 nan 0.000 0.483 123 E N -0.104 120.040 120.200 -0.094 0.000 2.479 123 E HA -0.006 4.344 4.350 0.000 0.000 0.193 123 E C 0.250 176.685 176.600 -0.275 0.000 1.049 123 E CA 0.402 56.697 56.400 -0.175 0.000 0.870 123 E CB 0.076 29.627 29.700 -0.248 0.000 0.944 123 E HN 0.552 nan 8.360 nan 0.000 0.492 124 Y N -0.637 119.649 120.300 -0.024 0.000 2.652 124 Y HA 0.450 5.000 4.550 0.001 0.000 0.274 124 Y C 0.768 176.712 175.900 0.072 0.000 1.148 124 Y CA 0.045 58.166 58.100 0.036 0.000 1.219 124 Y CB 1.023 39.490 38.460 0.012 0.000 1.337 124 Y HN -0.059 nan 8.280 nan 0.000 0.490 125 A N 0.180 123.122 122.820 0.204 0.000 2.604 125 A HA 0.797 5.117 4.320 0.000 0.000 0.295 125 A C -1.339 176.317 177.584 0.120 0.000 1.067 125 A CA -0.406 51.731 52.037 0.167 0.000 0.683 125 A CB 0.378 19.478 19.000 0.167 0.000 1.281 125 A HN 0.156 nan 8.150 nan 0.000 0.407 126 A N 0.289 123.192 122.820 0.138 0.000 2.340 126 A HA 0.663 4.983 4.320 0.000 0.000 0.268 126 A C -0.362 177.268 177.584 0.077 0.000 1.100 126 A CA -0.249 51.867 52.037 0.133 0.000 0.803 126 A CB 0.382 19.523 19.000 0.234 0.000 1.043 126 A HN 1.530 nan 8.150 nan 0.000 0.488 127 V N 1.719 121.600 119.914 -0.055 0.000 2.588 127 V HA 0.598 4.718 4.120 0.000 0.000 0.304 127 V C -1.172 174.624 176.094 -0.497 0.000 1.042 127 V CA -0.195 62.005 62.300 -0.166 0.000 0.877 127 V CB 1.284 33.038 31.823 -0.115 0.000 0.996 127 V HN 0.741 nan 8.190 nan 0.000 0.425 128 F N 1.588 121.413 119.950 -0.208 0.000 2.561 128 F HA 0.728 5.255 4.527 -0.000 0.000 0.313 128 F C 0.779 176.367 175.800 -0.355 0.000 1.126 128 F CA -0.557 57.394 58.000 -0.082 0.000 0.918 128 F CB 2.161 41.204 39.000 0.071 0.000 1.199 128 F HN 0.614 nan 8.300 nan 0.000 0.444 129 G N 1.872 110.522 108.800 -0.250 0.000 2.507 129 G HA2 0.550 4.510 3.960 0.000 0.000 0.271 129 G HA3 0.550 4.510 3.960 0.000 0.000 0.271 129 G C -1.846 172.933 174.900 -0.202 0.000 1.189 129 G CA -0.340 44.276 45.100 -0.807 0.000 0.859 129 G HN 0.579 nan 8.290 nan 0.000 0.542 130 L N 1.098 122.107 121.223 -0.357 0.000 2.543 130 L HA 0.710 5.050 4.340 0.000 0.000 0.265 130 L C -0.170 176.400 176.870 -0.500 0.000 0.945 130 L CA -0.282 54.423 54.840 -0.225 0.000 0.869 130 L CB 1.890 43.916 42.059 -0.055 0.000 1.294 130 L HN 0.980 nan 8.230 nan 0.000 0.405 131 S N 2.973 118.444 115.700 -0.381 0.000 2.672 131 S HA 0.788 5.258 4.470 0.000 0.000 0.271 131 S C 0.309 174.818 174.600 -0.152 0.000 1.171 131 S CA -0.232 57.736 58.200 -0.386 0.000 0.817 131 S CB 1.054 63.883 63.200 -0.619 0.000 1.150 131 S HN 1.188 nan 8.310 nan 0.000 0.478 132 A N 0.210 122.970 122.820 -0.099 0.000 2.235 132 A HA 0.218 4.538 4.320 0.000 0.000 0.208 132 A C 0.455 178.031 177.584 -0.014 0.000 1.172 132 A CA 0.218 52.229 52.037 -0.044 0.000 0.786 132 A CB -0.894 18.087 19.000 -0.032 0.000 0.804 132 A HN 0.756 nan 8.150 nan 0.000 0.479 133 D N 1.458 121.859 120.400 0.002 0.000 2.400 133 D HA 0.164 4.804 4.640 0.000 0.000 0.238 133 D C 0.848 177.172 176.300 0.039 0.000 1.157 133 D CA 0.780 54.803 54.000 0.039 0.000 0.889 133 D CB 0.816 41.671 40.800 0.091 0.000 1.199 133 D HN 0.450 nan 8.370 nan 0.000 0.436 134 S N 0.001 115.725 115.700 0.039 0.000 2.580 134 S HA 0.028 4.498 4.470 0.000 0.000 0.266 134 S C 1.529 176.160 174.600 0.052 0.000 1.354 134 S CA -0.928 57.293 58.200 0.035 0.000 1.008 134 S CB 1.010 64.228 63.200 0.030 0.000 0.898 134 S HN 0.284 nan 8.310 nan 0.000 0.555 135 V N 2.063 122.003 119.914 0.042 0.000 2.282 135 V HA -0.234 3.886 4.120 0.000 0.000 0.249 135 V C 3.059 179.189 176.094 0.060 0.000 1.057 135 V CA 2.522 64.852 62.300 0.049 0.000 1.032 135 V CB -1.964 29.876 31.823 0.029 0.000 0.645 135 V HN 1.137 nan 8.190 nan 0.000 0.447 136 T N -2.838 111.745 114.554 0.048 0.000 2.788 136 T HA -0.183 4.167 4.350 0.000 0.000 0.268 136 T C 1.976 176.717 174.700 0.068 0.000 1.044 136 T CA 1.726 63.856 62.100 0.050 0.000 1.139 136 T CB -0.497 68.393 68.868 0.036 0.000 0.867 136 T HN 0.392 nan 8.240 nan 0.000 0.454 137 S N 1.250 116.993 115.700 0.072 0.000 2.368 137 S HA -0.111 4.359 4.470 0.000 0.000 0.225 137 S C 2.356 177.047 174.600 0.152 0.000 1.030 137 S CA 0.937 59.190 58.200 0.088 0.000 0.999 137 S CB -0.380 62.860 63.200 0.066 0.000 0.844 137 S HN 0.477 nan 8.310 nan 0.000 0.459 138 Q N 1.053 120.955 119.800 0.170 0.000 2.084 138 Q HA -0.082 4.258 4.340 0.000 0.000 0.202 138 Q C 2.190 178.315 176.000 0.207 0.000 0.978 138 Q CA 1.263 57.215 55.803 0.249 0.000 0.844 138 Q CB -0.434 28.427 28.738 0.206 0.000 0.898 138 Q HN 0.335 nan 8.270 nan 0.000 0.426 139 K N 1.387 121.867 120.400 0.133 0.000 2.057 139 K HA -0.097 4.223 4.320 0.000 0.000 0.206 139 K C 1.844 178.501 176.600 0.095 0.000 1.050 139 K CA 1.359 57.702 56.287 0.093 0.000 0.935 139 K CB 0.016 32.554 32.500 0.064 0.000 0.715 139 K HN 0.046 nan 8.250 nan 0.000 0.439 140 K N -0.707 119.761 120.400 0.115 0.000 2.057 140 K HA -0.124 4.196 4.320 0.000 0.000 0.207 140 K C 2.023 178.729 176.600 0.176 0.000 1.049 140 K CA 1.351 57.706 56.287 0.113 0.000 0.931 140 K CB -0.354 32.204 32.500 0.097 0.000 0.714 140 K HN 0.083 nan 8.250 nan 0.000 0.440 141 F N 2.759 122.723 119.950 0.024 0.000 2.075 141 F HA -0.224 4.303 4.527 -0.000 0.000 0.297 141 F C 2.597 178.391 175.800 -0.010 0.000 1.113 141 F CA 1.508 59.515 58.000 0.012 0.000 1.218 141 F CB -0.612 38.409 39.000 0.035 0.000 0.984 141 F HN 0.061 nan 8.300 nan 0.000 0.472 142 Q N 0.529 120.311 119.800 -0.031 0.000 2.061 142 Q HA -0.198 4.142 4.340 0.000 0.000 0.204 142 Q C 2.297 178.205 176.000 -0.153 0.000 0.984 142 Q CA 2.736 58.424 55.803 -0.191 0.000 0.846 142 Q CB -0.378 28.306 28.738 -0.091 0.000 0.902 142 Q HN 0.568 nan 8.270 nan 0.000 0.421 143 S N 0.022 115.690 115.700 -0.054 0.000 2.355 143 S HA -0.100 4.370 4.470 0.000 0.000 0.222 143 S C 1.914 176.490 174.600 -0.040 0.000 1.031 143 S CA 1.113 59.287 58.200 -0.043 0.000 0.993 143 S CB -0.250 62.945 63.200 -0.008 0.000 0.859 143 S HN 0.205 nan 8.310 nan 0.000 0.453 144 K N 0.941 121.339 120.400 -0.004 0.000 2.103 144 K HA 0.056 4.376 4.320 0.000 0.000 0.207 144 K C 2.232 178.814 176.600 -0.030 0.000 1.048 144 K CA 1.330 57.624 56.287 0.012 0.000 0.930 144 K CB -0.107 32.442 32.500 0.081 0.000 0.716 144 K HN 0.300 nan 8.250 nan 0.000 0.444 145 Q N 0.169 119.905 119.800 -0.106 0.000 2.319 145 Q HA 0.114 4.454 4.340 0.000 0.000 0.202 145 Q C -0.435 175.462 176.000 -0.173 0.000 0.896 145 Q CA 0.080 55.788 55.803 -0.159 0.000 0.942 145 Q CB 0.441 28.987 28.738 -0.320 0.000 1.083 145 Q HN 0.294 nan 8.270 nan 0.000 0.510 146 N N 0.917 119.521 118.700 -0.160 0.000 2.725 146 N HA -0.183 4.558 4.740 0.000 0.000 0.251 146 N C -0.790 174.581 175.510 -0.233 0.000 1.031 146 N CA 0.449 53.407 53.050 -0.155 0.000 0.720 146 N CB -1.431 36.998 38.487 -0.097 0.000 0.930 146 N HN 0.309 nan 8.380 nan 0.000 0.543 147 L N 1.103 122.109 121.223 -0.361 0.000 2.410 147 L HA 0.149 4.489 4.340 0.000 0.000 0.273 147 L C -0.642 175.867 176.870 -0.601 0.000 1.144 147 L CA -1.148 53.323 54.840 -0.616 0.000 0.863 147 L CB 0.358 41.855 42.059 -0.937 0.000 1.140 147 L HN -0.046 nan 8.230 nan 0.000 0.463 148 P HA -0.020 nan 4.420 nan 0.000 0.249 148 P C -0.660 176.231 177.300 -0.681 0.000 1.229 148 P CA 0.623 63.441 63.100 -0.470 0.000 0.788 148 P CB 0.021 31.565 31.700 -0.259 0.000 1.072 149 Y N -2.339 117.550 120.300 -0.685 0.000 2.630 149 Y HA 0.634 5.184 4.550 0.000 0.000 0.337 149 Y C 0.553 176.161 175.900 -0.486 0.000 1.051 149 Y CA -1.930 55.711 58.100 -0.766 0.000 1.121 149 Y CB -0.035 37.936 38.460 -0.815 0.000 1.299 149 Y HN -0.207 nan 8.280 nan 0.000 0.498 150 H N 1.119 120.096 119.070 -0.156 0.000 2.546 150 H HA 0.499 5.055 4.556 -0.000 0.000 0.365 150 H C -0.812 174.628 175.328 0.186 0.000 1.220 150 H CA -0.608 55.444 56.048 0.007 0.000 1.386 150 H CB 1.343 31.202 29.762 0.161 0.000 1.510 150 H HN 0.598 nan 8.280 nan 0.000 0.591 151 L N 2.555 123.982 121.223 0.340 0.000 2.341 151 L HA 0.349 4.689 4.340 0.000 0.000 0.278 151 L C -0.322 176.705 176.870 0.262 0.000 1.005 151 L CA -0.479 54.540 54.840 0.299 0.000 0.818 151 L CB 1.565 43.791 42.059 0.278 0.000 1.259 151 L HN 0.188 nan 8.230 nan 0.000 0.418 152 L N 2.036 123.397 121.223 0.231 0.000 2.309 152 L HA 0.422 4.762 4.340 0.000 0.000 0.282 152 L C 0.317 177.232 176.870 0.075 0.000 1.036 152 L CA -0.278 54.651 54.840 0.147 0.000 0.806 152 L CB 1.888 44.035 42.059 0.147 0.000 1.220 152 L HN 0.556 nan 8.230 nan 0.000 0.429 153 S N 1.372 117.101 115.700 0.048 0.000 2.457 153 S HA 0.264 4.734 4.470 0.000 0.000 0.289 153 S C -0.560 174.041 174.600 0.001 0.000 1.163 153 S CA -0.461 57.754 58.200 0.025 0.000 1.078 153 S CB 0.612 63.829 63.200 0.029 0.000 0.987 153 S HN 0.634 nan 8.310 nan 0.000 0.482 154 D N 5.019 125.412 120.400 -0.012 0.000 2.735 154 D HA 0.394 5.034 4.640 0.000 0.000 0.291 154 D C -2.072 174.215 176.300 -0.021 0.000 1.205 154 D CA -1.806 52.184 54.000 -0.016 0.000 0.777 154 D CB 1.188 41.982 40.800 -0.011 0.000 1.234 154 D HN 0.243 nan 8.370 nan 0.000 0.520 155 P HA -0.093 nan 4.420 nan 0.000 0.218 155 P C 0.698 177.989 177.300 -0.015 0.000 1.148 155 P CA 1.076 64.169 63.100 -0.012 0.000 0.822 155 P CB 0.295 31.991 31.700 -0.007 0.000 0.784 156 K N -0.900 119.490 120.400 -0.017 0.000 2.487 156 K HA 0.134 4.454 4.320 0.000 0.000 0.192 156 K C 0.351 176.939 176.600 -0.020 0.000 1.027 156 K CA -0.092 56.185 56.287 -0.017 0.000 1.054 156 K CB -0.148 32.341 32.500 -0.018 0.000 0.824 156 K HN -0.058 nan 8.250 nan 0.000 0.510 157 R N 0.639 121.124 120.500 -0.025 0.000 3.405 157 R HA -0.263 4.077 4.340 0.000 0.000 0.258 157 R C 0.756 177.038 176.300 -0.030 0.000 1.030 157 R CA 0.770 56.849 56.100 -0.035 0.000 0.691 157 R CB -1.822 28.455 30.300 -0.039 0.000 1.093 157 R HN 0.457 nan 8.270 nan 0.000 0.448 158 E N 0.238 120.431 120.200 -0.012 0.000 2.028 158 E HA -0.189 4.162 4.350 0.000 0.000 0.191 158 E C 1.382 178.006 176.600 0.040 0.000 0.988 158 E CA 1.289 57.689 56.400 -0.001 0.000 0.799 158 E CB -0.062 29.631 29.700 -0.010 0.000 0.755 158 E HN 0.391 nan 8.360 nan 0.000 0.447 159 F N 1.318 121.171 119.950 -0.161 0.000 2.187 159 F HA -0.008 4.520 4.527 0.001 0.000 0.295 159 F C 1.945 177.604 175.800 -0.235 0.000 1.091 159 F CA 0.861 58.727 58.000 -0.225 0.000 1.308 159 F CB -0.433 38.389 39.000 -0.296 0.000 1.030 159 F HN 0.008 nan 8.300 nan 0.000 0.487 160 I N 0.298 120.718 120.570 -0.249 0.000 2.194 160 I HA -0.315 3.855 4.170 0.000 0.000 0.246 160 I C 2.722 178.697 176.117 -0.237 0.000 1.093 160 I CA 1.539 62.653 61.300 -0.310 0.000 1.355 160 I CB -1.339 36.562 38.000 -0.165 0.000 1.046 160 I HN 0.280 nan 8.210 nan 0.000 0.413 161 G N 1.126 109.845 108.800 -0.135 0.000 2.480 161 G HA2 -0.227 3.733 3.960 0.000 0.000 0.216 161 G HA3 -0.227 3.733 3.960 0.000 0.000 0.216 161 G C 1.661 176.498 174.900 -0.105 0.000 1.200 161 G CA 0.690 45.737 45.100 -0.090 0.000 0.782 161 G HN 0.297 nan 8.290 nan 0.000 0.554 162 L N 0.014 121.179 121.223 -0.096 0.000 2.131 162 L HA 0.001 4.341 4.340 0.000 0.000 0.210 162 L C 2.775 179.545 176.870 -0.166 0.000 1.092 162 L CA 0.442 55.239 54.840 -0.071 0.000 0.759 162 L CB -0.294 41.779 42.059 0.024 0.000 0.903 162 L HN 0.175 nan 8.230 nan 0.000 0.435 163 L N -0.596 120.389 121.223 -0.396 0.000 2.376 163 L HA 0.020 4.360 4.340 0.000 0.000 0.219 163 L C 1.500 178.164 176.870 -0.344 0.000 1.133 163 L CA 0.771 55.188 54.840 -0.705 0.000 0.816 163 L CB -0.483 40.614 42.059 -1.604 0.000 0.933 163 L HN 0.503 nan 8.230 nan 0.000 0.449 164 G N -0.668 108.034 108.800 -0.164 0.000 2.131 164 G HA2 -0.227 3.733 3.960 0.000 0.000 0.223 164 G HA3 -0.227 3.733 3.960 0.000 0.000 0.223 164 G C 0.549 175.480 174.900 0.052 0.000 0.990 164 G CA 0.104 45.196 45.100 -0.013 0.000 0.671 164 G HN 0.411 nan 8.290 nan 0.000 0.521 165 A N -0.367 122.465 122.820 0.021 0.000 2.465 165 A HA 0.569 4.889 4.320 0.000 0.000 0.255 165 A C 1.075 178.674 177.584 0.024 0.000 1.274 165 A CA 0.473 52.559 52.037 0.081 0.000 0.920 165 A CB 0.101 19.202 19.000 0.169 0.000 1.033 165 A HN 0.410 nan 8.150 nan 0.000 0.516 166 K N 0.547 120.944 120.400 -0.005 0.000 2.436 166 K HA 0.063 4.383 4.320 0.000 0.000 0.275 166 K C 1.006 177.612 176.600 0.010 0.000 0.999 166 K CA 0.091 56.374 56.287 -0.005 0.000 0.980 166 K CB 0.999 33.490 32.500 -0.014 0.000 0.919 166 K HN 0.367 nan 8.250 nan 0.000 0.484 167 K N 1.172 121.578 120.400 0.010 0.000 2.020 167 K HA -0.056 4.264 4.320 0.000 0.000 0.206 167 K C 0.634 177.240 176.600 0.010 0.000 1.038 167 K CA 1.266 57.562 56.287 0.015 0.000 0.947 167 K CB 0.192 32.702 32.500 0.017 0.000 0.744 167 K HN 0.796 nan 8.250 nan 0.000 0.442 168 T N -2.511 112.047 114.554 0.006 0.000 2.930 168 T HA 0.350 4.700 4.350 0.000 0.000 0.290 168 T C -2.270 172.430 174.700 -0.000 0.000 1.052 168 T CA -1.922 60.180 62.100 0.004 0.000 1.017 168 T CB 1.554 70.425 68.868 0.004 0.000 1.137 168 T HN -0.115 nan 8.240 nan 0.000 0.511 169 P HA 0.021 nan 4.420 nan 0.000 0.217 169 P C 1.411 178.708 177.300 -0.005 0.000 1.148 169 P CA 0.859 63.957 63.100 -0.004 0.000 0.828 169 P CB 0.017 31.715 31.700 -0.003 0.000 0.783 170 L N -2.828 118.394 121.223 -0.003 0.000 2.209 170 L HA 0.087 4.427 4.340 0.000 0.000 0.207 170 L C 0.995 177.863 176.870 -0.003 0.000 1.094 170 L CA 0.606 55.444 54.840 -0.003 0.000 0.790 170 L CB 0.011 42.069 42.059 -0.001 0.000 0.932 170 L HN -0.055 nan 8.230 nan 0.000 0.447 171 S N -1.769 113.930 115.700 -0.002 0.000 2.565 171 S HA 0.578 5.048 4.470 0.000 0.000 0.274 171 S C -0.653 173.947 174.600 0.001 0.000 1.144 171 S CA -0.022 58.177 58.200 -0.001 0.000 0.849 171 S CB 1.474 64.675 63.200 0.002 0.000 1.103 171 S HN 0.474 nan 8.310 nan 0.000 0.455 172 G N 1.997 110.798 108.800 0.001 0.000 2.758 172 G HA2 0.058 4.018 3.960 0.000 0.000 0.686 172 G HA3 0.058 4.018 3.960 0.000 0.000 0.686 172 G C -0.608 174.295 174.900 0.004 0.000 1.389 172 G CA -0.222 44.882 45.100 0.006 0.000 0.845 172 G HN 1.256 nan 8.290 nan 0.000 0.572 173 S N -0.235 115.472 115.700 0.012 0.000 2.634 173 S HA 0.815 5.286 4.470 0.000 0.000 0.296 173 S C -0.233 174.393 174.600 0.042 0.000 1.104 173 S CA -0.917 57.293 58.200 0.016 0.000 0.920 173 S CB 1.777 64.972 63.200 -0.007 0.000 1.111 173 S HN 0.746 nan 8.310 nan 0.000 0.493 174 I N 1.929 122.533 120.570 0.057 0.000 2.378 174 I HA 0.369 4.539 4.170 0.000 0.000 0.291 174 I C 0.535 176.712 176.117 0.100 0.000 0.992 174 I CA -0.674 60.668 61.300 0.071 0.000 1.154 174 I CB 1.389 39.424 38.000 0.059 0.000 1.315 174 I HN 0.700 nan 8.210 nan 0.000 0.448 175 R N 4.472 125.042 120.500 0.116 0.000 2.486 175 R HA 0.183 4.524 4.340 0.000 0.000 0.303 175 R C -0.738 175.624 176.300 0.103 0.000 0.958 175 R CA 0.712 56.906 56.100 0.157 0.000 1.077 175 R CB 0.364 30.766 30.300 0.171 0.000 0.921 175 R HN 0.772 nan 8.270 nan 0.000 0.406 176 S N 3.082 118.852 115.700 0.118 0.000 2.615 176 S HA 0.391 4.861 4.470 0.000 0.000 0.269 176 S C -1.582 172.981 174.600 -0.061 0.000 1.161 176 S CA -0.970 57.180 58.200 -0.082 0.000 0.817 176 S CB 1.503 64.646 63.200 -0.096 0.000 1.131 176 S HN 0.846 nan 8.310 nan 0.000 0.467 177 H N -0.624 118.195 119.070 -0.420 0.000 2.985 177 H HA 0.786 5.342 4.556 0.001 0.000 0.360 177 H C -2.137 172.713 175.328 -0.796 0.000 1.221 177 H CA -0.975 54.875 56.048 -0.331 0.000 1.121 177 H CB 1.093 30.910 29.762 0.091 0.000 1.854 177 H HN 0.507 nan 8.280 nan 0.000 0.551 178 F N 0.932 121.168 119.950 0.475 0.000 2.574 178 F HA 0.481 5.008 4.527 -0.000 0.000 0.313 178 F C -0.525 175.554 175.800 0.464 0.000 1.130 178 F CA -0.757 57.462 58.000 0.365 0.000 0.936 178 F CB 2.049 41.227 39.000 0.297 0.000 1.219 178 F HN 0.358 nan 8.300 nan 0.000 0.445 179 I N 3.439 124.295 120.570 0.477 0.000 2.406 179 I HA 0.423 4.593 4.170 0.000 0.000 0.290 179 I C -1.117 175.183 176.117 0.305 0.000 0.999 179 I CA -0.559 61.015 61.300 0.456 0.000 1.124 179 I CB 1.549 39.812 38.000 0.440 0.000 1.289 179 I HN 0.418 nan 8.210 nan 0.000 0.441 180 F N 5.222 125.390 119.950 0.365 0.000 2.443 180 F HA 0.593 5.121 4.527 0.001 0.000 0.335 180 F C -0.094 175.862 175.800 0.261 0.000 1.104 180 F CA -0.846 57.338 58.000 0.307 0.000 1.013 180 F CB 1.965 41.170 39.000 0.342 0.000 1.136 180 F HN 0.001 nan 8.300 nan 0.000 0.470 181 V N 2.487 122.629 119.914 0.380 0.000 2.483 181 V HA 0.253 4.373 4.120 0.000 0.000 0.297 181 V C -0.722 175.544 176.094 0.287 0.000 1.027 181 V CA -1.152 61.351 62.300 0.339 0.000 0.855 181 V CB 1.428 33.430 31.823 0.299 0.000 0.995 181 V HN 0.820 nan 8.190 nan 0.000 0.424 182 D N 4.171 124.721 120.400 0.251 0.000 2.708 182 D HA -0.199 4.441 4.640 0.000 0.000 0.236 182 D C 1.339 177.742 176.300 0.172 0.000 1.146 182 D CA 1.717 55.817 54.000 0.167 0.000 0.662 182 D CB -1.028 39.851 40.800 0.132 0.000 1.059 182 D HN 1.478 nan 8.370 nan 0.000 0.428 183 G N -0.770 108.164 108.800 0.222 0.000 2.184 183 G HA2 -0.369 3.592 3.960 0.000 0.000 0.264 183 G HA3 -0.369 3.592 3.960 0.000 0.000 0.264 183 G C 0.298 175.405 174.900 0.345 0.000 0.975 183 G CA 0.863 46.093 45.100 0.218 0.000 0.642 183 G HN 0.501 nan 8.290 nan 0.000 0.536 184 K N -0.434 120.189 120.400 0.371 0.000 2.259 184 K HA 0.644 4.964 4.320 0.000 0.000 0.252 184 K C -0.217 176.506 176.600 0.204 0.000 0.936 184 K CA -1.169 55.302 56.287 0.307 0.000 0.810 184 K CB 2.200 34.793 32.500 0.155 0.000 1.143 184 K HN 0.102 nan 8.250 nan 0.000 0.427 185 L N 3.028 124.223 121.223 -0.048 0.000 2.513 185 L HA 0.016 4.356 4.340 0.000 0.000 0.272 185 L C 0.720 177.448 176.870 -0.236 0.000 1.187 185 L CA 0.941 55.484 54.840 -0.494 0.000 0.895 185 L CB 0.507 42.285 42.059 -0.469 0.000 1.147 185 L HN 0.656 nan 8.230 nan 0.000 0.483 186 K N 4.127 124.391 120.400 -0.226 0.000 2.380 186 K HA 0.320 4.640 4.320 0.000 0.000 0.200 186 K C -0.532 175.752 176.600 -0.528 0.000 1.201 186 K CA 0.504 56.617 56.287 -0.291 0.000 0.916 186 K CB 0.256 32.648 32.500 -0.181 0.000 1.187 186 K HN 0.400 nan 8.250 nan 0.000 0.498 187 F N 1.387 121.329 119.950 -0.012 0.000 2.507 187 F HA 0.473 5.000 4.527 -0.001 0.000 0.325 187 F C -0.494 175.309 175.800 0.005 0.000 1.116 187 F CA -0.809 57.197 58.000 0.011 0.000 0.930 187 F CB 2.061 41.097 39.000 0.060 0.000 1.146 187 F HN -0.275 nan 8.300 nan 0.000 0.447 188 K N 3.876 124.353 120.400 0.129 0.000 2.621 188 K HA 0.415 4.736 4.320 0.000 0.000 0.233 188 K C -0.987 175.547 176.600 -0.109 0.000 0.972 188 K CA -0.729 55.596 56.287 0.064 0.000 0.988 188 K CB 0.592 33.168 32.500 0.128 0.000 1.187 188 K HN 0.496 nan 8.250 nan 0.000 0.471 189 R N 3.176 123.422 120.500 -0.423 0.000 2.332 189 R HA 0.274 4.614 4.340 0.000 0.000 0.306 189 R C -0.807 175.202 176.300 -0.486 0.000 1.117 189 R CA -0.659 55.160 56.100 -0.468 0.000 1.108 189 R CB 0.968 30.817 30.300 -0.753 0.000 1.126 189 R HN 0.237 nan 8.270 nan 0.000 0.548 190 V N 2.973 122.748 119.914 -0.231 0.000 2.439 190 V HA 0.267 4.387 4.120 0.000 0.000 0.282 190 V C 0.691 176.745 176.094 -0.067 0.000 1.039 190 V CA -0.832 61.404 62.300 -0.106 0.000 0.913 190 V CB 1.184 33.026 31.823 0.030 0.000 0.983 190 V HN 0.699 nan 8.190 nan 0.000 0.460 191 K N 4.577 124.956 120.400 -0.035 0.000 4.823 191 K HA -0.141 4.179 4.320 0.000 0.000 0.357 191 K C -0.754 175.832 176.600 -0.023 0.000 1.055 191 K CA 0.438 56.721 56.287 -0.008 0.000 1.110 191 K CB -0.715 31.787 32.500 0.004 0.000 1.617 191 K HN 0.781 nan 8.250 nan 0.000 0.424 192 I N -1.072 119.489 120.570 -0.015 0.000 3.074 192 I HA 0.570 4.740 4.170 0.000 0.000 0.310 192 I C 0.378 176.512 176.117 0.030 0.000 1.153 192 I CA -0.900 60.392 61.300 -0.012 0.000 0.993 192 I CB 2.090 40.058 38.000 -0.054 0.000 1.237 192 I HN 0.317 nan 8.210 nan 0.000 0.443 193 S N 1.799 117.515 115.700 0.027 0.000 2.608 193 S HA 0.409 4.879 4.470 0.000 0.000 0.261 193 S C -1.955 172.682 174.600 0.063 0.000 1.314 193 S CA -0.767 57.457 58.200 0.041 0.000 0.992 193 S CB 0.810 64.023 63.200 0.021 0.000 0.935 193 S HN 0.611 nan 8.310 nan 0.000 0.564 194 P HA -0.076 nan 4.420 nan 0.000 0.215 194 P C 1.079 178.391 177.300 0.019 0.000 1.153 194 P CA 1.290 64.435 63.100 0.075 0.000 0.853 194 P CB -0.004 31.735 31.700 0.064 0.000 0.788 195 E N -0.809 119.387 120.200 -0.006 0.000 2.047 195 E HA -0.107 4.243 4.350 0.000 0.000 0.191 195 E C 2.059 178.627 176.600 -0.053 0.000 0.987 195 E CA 0.857 57.229 56.400 -0.046 0.000 0.799 195 E CB -1.385 28.293 29.700 -0.037 0.000 0.752 195 E HN -0.012 nan 8.360 nan 0.000 0.449 196 V N 0.533 120.437 119.914 -0.017 0.000 2.343 196 V HA -0.270 3.850 4.120 0.000 0.000 0.247 196 V C 2.372 178.491 176.094 0.041 0.000 1.051 196 V CA 1.935 64.230 62.300 -0.007 0.000 1.036 196 V CB -0.632 31.188 31.823 -0.005 0.000 0.654 196 V HN 0.310 nan 8.190 nan 0.000 0.451 197 S N -0.419 115.343 115.700 0.103 0.000 2.359 197 S HA -0.179 4.291 4.470 0.000 0.000 0.224 197 S C 1.988 176.605 174.600 0.028 0.000 1.035 197 S CA 2.042 60.425 58.200 0.305 0.000 1.018 197 S CB -0.210 63.231 63.200 0.402 0.000 0.876 197 S HN 0.322 nan 8.310 nan 0.000 0.448 198 V N 2.806 122.576 119.914 -0.239 0.000 2.295 198 V HA -0.138 3.982 4.120 0.000 0.000 0.246 198 V C 2.425 178.208 176.094 -0.518 0.000 1.049 198 V CA 2.038 63.898 62.300 -0.735 0.000 1.024 198 V CB -0.884 30.591 31.823 -0.580 0.000 0.648 198 V HN 0.503 nan 8.190 nan 0.000 0.447 199 N N 0.269 118.801 118.700 -0.280 0.000 2.106 199 N HA -0.133 4.607 4.740 0.000 0.000 0.188 199 N C 1.571 176.967 175.510 -0.190 0.000 1.029 199 N CA 1.605 54.525 53.050 -0.217 0.000 0.848 199 N CB -0.488 37.913 38.487 -0.143 0.000 1.007 199 N HN 0.440 nan 8.380 nan 0.000 0.423 200 D N 0.818 121.150 120.400 -0.112 0.000 2.178 200 D HA 0.019 4.659 4.640 0.000 0.000 0.202 200 D C 1.819 178.034 176.300 -0.142 0.000 0.974 200 D CA 0.853 54.808 54.000 -0.075 0.000 0.841 200 D CB -0.277 40.544 40.800 0.035 0.000 0.953 200 D HN 0.218 nan 8.370 nan 0.000 0.478 201 A N 0.926 123.599 122.820 -0.245 0.000 1.902 201 A HA -0.238 4.082 4.320 0.000 0.000 0.217 201 A C 2.057 179.460 177.584 -0.302 0.000 1.181 201 A CA 1.861 53.642 52.037 -0.427 0.000 0.623 201 A CB -0.518 18.189 19.000 -0.489 0.000 0.818 201 A HN 0.200 nan 8.150 nan 0.000 0.443 202 K N 0.009 120.221 120.400 -0.314 0.000 2.026 202 K HA -0.197 4.123 4.320 0.000 0.000 0.208 202 K C 1.996 178.412 176.600 -0.307 0.000 1.048 202 K CA 1.815 57.919 56.287 -0.305 0.000 0.929 202 K CB -0.221 32.099 32.500 -0.300 0.000 0.713 202 K HN 0.451 nan 8.250 nan 0.000 0.439 203 K N 0.521 120.760 120.400 -0.268 0.000 2.063 203 K HA -0.172 4.148 4.320 0.000 0.000 0.208 203 K C 2.125 178.544 176.600 -0.301 0.000 1.048 203 K CA 2.018 58.158 56.287 -0.246 0.000 0.928 203 K CB -0.070 32.313 32.500 -0.194 0.000 0.713 203 K HN 0.310 nan 8.250 nan 0.000 0.442 204 E N 0.399 120.351 120.200 -0.414 0.000 2.072 204 E HA -0.141 4.209 4.350 0.000 0.000 0.191 204 E C 2.070 178.419 176.600 -0.418 0.000 0.985 204 E CA 1.012 56.990 56.400 -0.703 0.000 0.801 204 E CB 0.015 29.016 29.700 -1.165 0.000 0.750 204 E HN 0.010 nan 8.360 nan 0.000 0.452 205 V N 1.082 120.820 119.914 -0.293 0.000 2.343 205 V HA -0.249 3.871 4.120 0.000 0.000 0.247 205 V C 2.148 178.110 176.094 -0.219 0.000 1.051 205 V CA 1.361 63.557 62.300 -0.173 0.000 1.036 205 V CB -0.307 31.414 31.823 -0.169 0.000 0.654 205 V HN 0.207 nan 8.190 nan 0.000 0.451 206 L N -0.248 120.766 121.223 -0.348 0.000 2.141 206 L HA -0.140 4.200 4.340 0.000 0.000 0.209 206 L C 2.404 179.191 176.870 -0.138 0.000 1.094 206 L CA 1.805 56.452 54.840 -0.321 0.000 0.763 206 L CB -0.814 41.035 42.059 -0.351 0.000 0.908 206 L HN 0.413 nan 8.230 nan 0.000 0.437 207 E N -0.330 119.790 120.200 -0.134 0.000 2.051 207 E HA -0.198 4.152 4.350 0.000 0.000 0.192 207 E C 2.177 178.737 176.600 -0.067 0.000 0.991 207 E CA 1.855 58.217 56.400 -0.063 0.000 0.799 207 E CB 0.074 29.762 29.700 -0.020 0.000 0.748 207 E HN 0.382 nan 8.360 nan 0.000 0.449 208 V N -1.193 118.677 119.914 -0.072 0.000 2.515 208 V HA -0.051 4.070 4.120 0.000 0.000 0.250 208 V C 2.314 178.005 176.094 -0.671 0.000 1.058 208 V CA 1.483 63.649 62.300 -0.223 0.000 1.064 208 V CB -0.903 30.889 31.823 -0.051 0.000 0.675 208 V HN 0.304 nan 8.190 nan 0.000 0.461 209 A N 0.672 123.243 122.820 -0.415 0.000 1.933 209 A HA -0.218 4.102 4.320 0.000 0.000 0.218 209 A C 2.187 179.676 177.584 -0.159 0.000 1.175 209 A CA 2.034 53.893 52.037 -0.297 0.000 0.628 209 A CB -0.653 18.497 19.000 0.250 0.000 0.814 209 A HN 0.640 nan 8.150 nan 0.000 0.444 210 E N 1.041 121.186 120.200 -0.092 0.000 2.077 210 E HA -0.236 4.114 4.350 0.000 0.000 0.193 210 E C 1.974 178.552 176.600 -0.038 0.000 0.989 210 E CA 1.978 58.363 56.400 -0.025 0.000 0.800 210 E CB -0.341 29.350 29.700 -0.015 0.000 0.746 210 E HN 0.752 nan 8.360 nan 0.000 0.452 211 K N -0.557 119.768 120.400 -0.124 0.000 2.209 211 K HA -0.145 4.175 4.320 0.000 0.000 0.204 211 K C 1.642 178.285 176.600 0.071 0.000 1.048 211 K CA 1.336 57.590 56.287 -0.055 0.000 0.940 211 K CB -0.485 31.962 32.500 -0.089 0.000 0.729 211 K HN 0.062 nan 8.250 nan 0.000 0.451 212 F N 2.377 122.366 119.950 0.065 0.000 2.333 212 F HA 0.001 4.529 4.527 0.001 0.000 0.300 212 F C 1.769 177.592 175.800 0.039 0.000 1.083 212 F CA 0.672 58.704 58.000 0.053 0.000 1.395 212 F CB -0.437 38.597 39.000 0.056 0.000 1.056 212 F HN 0.012 nan 8.300 nan 0.000 0.529 213 K N 0.225 120.748 120.400 0.205 0.000 2.442 213 K HA -0.105 4.215 4.320 0.000 0.000 0.198 213 K C 0.557 177.214 176.600 0.094 0.000 1.044 213 K CA 0.712 57.073 56.287 0.124 0.000 0.948 213 K CB -0.122 32.428 32.500 0.084 0.000 0.762 213 K HN 0.402 nan 8.250 nan 0.000 0.472 214 E N 0.000 120.261 120.200 0.102 0.000 2.725 214 E HA 0.000 4.350 4.350 0.000 0.000 0.291 214 E CA 0.000 56.446 56.400 0.076 0.000 0.976 214 E CB 0.000 29.739 29.700 0.065 0.000 0.812 214 E HN 0.000 nan 8.360 nan 0.000 0.440