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 1do5_1_D DATA FIRST_RESID 85 DATA SEQUENCE NLGAAVAILG GPGTVQGVVR FLQLTPERCL IEGTIDGLEP GLHGLHVHQY DATA SEQUENCE GDLTNNcNSC GNHFNPDGAS HGGPQDSDRH RGDLGNVRAD ADGRAIFRME DATA SEQUENCE DEQLKVWDVI GRSLIIDEGE DDLGRGGHPL SKITGNSGER LAcGIIARSA DATA SEQUENCE GLF 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 85 N HA 0.000 nan 4.740 nan 0.000 0.220 85 N C 0.000 175.504 175.510 -0.010 0.000 1.280 85 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 85 N CB 0.000 38.505 38.487 0.031 0.000 1.341 86 L N 1.563 122.807 121.223 0.034 0.000 3.634 86 L HA -0.116 4.221 4.340 -0.005 0.000 0.647 86 L C 0.608 177.593 176.870 0.191 0.000 1.199 86 L CA 0.676 55.571 54.840 0.093 0.000 1.027 86 L CB -2.354 39.643 42.059 -0.104 0.000 1.511 86 L HN 0.348 nan 8.230 nan 0.000 0.855 87 G N 0.774 109.689 108.800 0.192 0.000 2.403 87 G HA2 0.617 4.574 3.960 -0.005 0.000 0.259 87 G HA3 0.617 4.574 3.960 -0.005 0.000 0.259 87 G C 0.293 175.310 174.900 0.195 0.000 1.244 87 G CA 0.351 45.566 45.100 0.192 0.000 0.849 87 G HN 0.984 nan 8.290 nan 0.000 0.532 88 A N 0.752 123.677 122.820 0.176 0.000 2.356 88 A HA 0.994 5.311 4.320 -0.005 0.000 0.323 88 A C -0.049 177.605 177.584 0.117 0.000 1.119 88 A CA -0.163 51.962 52.037 0.147 0.000 0.790 88 A CB 1.906 20.977 19.000 0.119 0.000 1.273 88 A HN 2.129 nan 8.150 nan 0.000 0.452 89 A N 0.383 123.295 122.820 0.154 0.000 2.547 89 A HA 0.678 4.995 4.320 -0.005 0.000 0.297 89 A C -1.348 176.397 177.584 0.268 0.000 1.056 89 A CA -0.390 51.751 52.037 0.173 0.000 0.688 89 A CB 1.267 20.320 19.000 0.088 0.000 1.282 89 A HN 1.503 nan 8.150 nan 0.000 0.400 90 V N 0.177 120.205 119.914 0.190 0.000 2.735 90 V HA 0.868 4.986 4.120 -0.005 0.000 0.310 90 V C 0.133 176.329 176.094 0.171 0.000 1.061 90 V CA -0.207 62.179 62.300 0.143 0.000 0.913 90 V CB 1.832 33.684 31.823 0.049 0.000 1.005 90 V HN 1.709 nan 8.190 nan 0.000 0.428 91 A N 4.865 127.783 122.820 0.162 0.000 2.410 91 A HA 0.788 5.105 4.320 -0.005 0.000 0.289 91 A C -0.756 176.869 177.584 0.068 0.000 1.200 91 A CA -0.378 51.751 52.037 0.154 0.000 0.751 91 A CB 0.480 19.655 19.000 0.293 0.000 1.161 91 A HN 0.784 nan 8.150 nan 0.000 0.459 92 I N 3.837 124.433 120.570 0.043 0.000 2.308 92 I HA 0.152 4.319 4.170 -0.005 0.000 0.293 92 I C -0.319 175.810 176.117 0.020 0.000 1.078 92 I CA -0.036 61.275 61.300 0.017 0.000 1.292 92 I CB 0.696 38.702 38.000 0.009 0.000 1.423 92 I HN 0.494 nan 8.210 nan 0.000 0.493 93 L N 6.529 127.761 121.223 0.015 0.000 2.319 93 L HA 0.541 4.878 4.340 -0.005 0.000 0.280 93 L C 0.739 177.612 176.870 0.005 0.000 1.099 93 L CA -0.223 54.625 54.840 0.014 0.000 0.828 93 L CB 0.756 42.825 42.059 0.017 0.000 1.150 93 L HN 0.651 nan 8.230 nan 0.000 0.442 94 G N 1.334 110.137 108.800 0.005 0.000 2.533 94 G HA2 0.781 4.738 3.960 -0.005 0.000 0.304 94 G HA3 0.781 4.738 3.960 -0.005 0.000 0.304 94 G C -0.860 174.042 174.900 0.003 0.000 1.263 94 G CA -0.440 44.661 45.100 0.002 0.000 0.964 94 G HN 0.794 nan 8.290 nan 0.000 0.479 95 G N -0.530 108.272 108.800 0.003 0.000 2.645 95 G HA2 0.692 4.649 3.960 -0.005 0.000 0.292 95 G HA3 0.692 4.649 3.960 -0.005 0.000 0.292 95 G C -1.791 173.113 174.900 0.008 0.000 1.415 95 G CA -0.587 44.516 45.100 0.006 0.000 0.785 95 G HN 0.446 nan 8.290 nan 0.000 0.483 96 P HA 0.139 nan 4.420 nan 0.000 0.229 96 P C 0.964 178.270 177.300 0.011 0.000 1.160 96 P CA 1.165 64.272 63.100 0.012 0.000 0.777 96 P CB 0.602 32.312 31.700 0.016 0.000 0.814 97 G N -0.352 108.454 108.800 0.011 0.000 3.135 97 G HA2 0.294 4.251 3.960 -0.005 0.000 0.159 97 G HA3 0.294 4.251 3.960 -0.005 0.000 0.159 97 G C 0.613 175.515 174.900 0.004 0.000 1.244 97 G CA 0.117 45.222 45.100 0.010 0.000 0.965 97 G HN -0.093 nan 8.290 nan 0.000 0.599 98 T N 0.497 115.053 114.554 0.003 0.000 3.067 98 T HA 0.095 4.442 4.350 -0.005 0.000 0.261 98 T C 1.101 175.795 174.700 -0.010 0.000 1.110 98 T CA 0.039 62.137 62.100 -0.003 0.000 1.113 98 T CB -0.002 68.864 68.868 -0.003 0.000 0.917 98 T HN 0.169 nan 8.240 nan 0.000 0.499 99 V N 3.660 123.566 119.914 -0.012 0.000 2.599 99 V HA 0.216 4.333 4.120 -0.005 0.000 0.300 99 V C 0.078 176.161 176.094 -0.019 0.000 1.034 99 V CA 0.127 62.412 62.300 -0.025 0.000 1.115 99 V CB -0.342 31.463 31.823 -0.030 0.000 0.934 99 V HN 0.627 nan 8.190 nan 0.000 0.485 100 Q N 3.458 123.244 119.800 -0.023 0.000 2.721 100 Q HA 0.733 5.070 4.340 -0.005 0.000 0.282 100 Q C -0.601 175.387 176.000 -0.019 0.000 0.932 100 Q CA -0.524 55.269 55.803 -0.016 0.000 0.816 100 Q CB 1.991 30.721 28.738 -0.014 0.000 1.506 100 Q HN 0.954 nan 8.270 nan 0.000 0.399 101 G N -0.118 108.673 108.800 -0.015 0.000 2.348 101 G HA2 0.516 4.473 3.960 -0.005 0.000 0.296 101 G HA3 0.516 4.473 3.960 -0.005 0.000 0.296 101 G C -1.838 173.044 174.900 -0.030 0.000 1.258 101 G CA -0.073 45.012 45.100 -0.026 0.000 0.868 101 G HN 0.739 nan 8.290 nan 0.000 0.488 102 V N -0.473 119.405 119.914 -0.059 0.000 2.760 102 V HA 0.729 4.846 4.120 -0.005 0.000 0.309 102 V C -0.692 175.326 176.094 -0.126 0.000 1.077 102 V CA -0.649 61.608 62.300 -0.071 0.000 0.910 102 V CB 1.837 33.613 31.823 -0.078 0.000 1.008 102 V HN 0.797 nan 8.190 nan 0.000 0.424 103 V N 4.753 124.595 119.914 -0.120 0.000 2.577 103 V HA 0.567 4.684 4.120 -0.005 0.000 0.303 103 V C -0.251 175.678 176.094 -0.275 0.000 1.042 103 V CA -0.742 61.414 62.300 -0.240 0.000 0.872 103 V CB 2.098 33.804 31.823 -0.195 0.000 0.998 103 V HN 0.821 nan 8.190 nan 0.000 0.423 104 R N 3.348 123.648 120.500 -0.334 0.000 2.604 104 R HA 0.713 5.050 4.340 -0.005 0.000 0.287 104 R C -1.562 174.523 176.300 -0.359 0.000 0.970 104 R CA -0.477 55.491 56.100 -0.221 0.000 0.946 104 R CB 2.037 32.246 30.300 -0.151 0.000 1.127 104 R HN 0.520 nan 8.270 nan 0.000 0.473 105 F N 1.919 121.850 119.950 -0.032 0.000 2.520 105 F HA 0.495 5.020 4.527 -0.004 0.000 0.322 105 F C -0.394 175.400 175.800 -0.009 0.000 1.103 105 F CA -1.012 56.976 58.000 -0.020 0.000 0.926 105 F CB 1.619 40.604 39.000 -0.025 0.000 1.154 105 F HN 0.164 nan 8.300 nan 0.000 0.453 106 L N 2.557 123.886 121.223 0.176 0.000 2.470 106 L HA 0.472 4.809 4.340 -0.005 0.000 0.268 106 L C -0.832 176.119 176.870 0.135 0.000 0.964 106 L CA -0.600 54.329 54.840 0.149 0.000 0.839 106 L CB 1.893 44.022 42.059 0.116 0.000 1.276 106 L HN 0.541 nan 8.230 nan 0.000 0.403 107 Q N 3.723 123.606 119.800 0.139 0.000 2.837 107 Q HA 0.316 4.654 4.340 -0.005 0.000 0.235 107 Q C 0.668 176.742 176.000 0.122 0.000 1.348 107 Q CA 0.339 56.207 55.803 0.109 0.000 0.990 107 Q CB 0.054 28.871 28.738 0.132 0.000 1.570 107 Q HN 0.825 nan 8.270 nan 0.000 0.575 108 L N 0.316 121.601 121.223 0.104 0.000 2.051 108 L HA -0.185 4.152 4.340 -0.005 0.000 0.214 108 L C 1.138 178.058 176.870 0.082 0.000 1.076 108 L CA 1.728 56.625 54.840 0.094 0.000 0.758 108 L CB -0.625 41.479 42.059 0.075 0.000 0.890 108 L HN 0.603 nan 8.230 nan 0.000 0.433 109 T N -6.988 107.618 114.554 0.087 0.000 2.816 109 T HA 0.306 4.653 4.350 -0.005 0.000 0.299 109 T C -2.281 172.500 174.700 0.135 0.000 1.230 109 T CA -1.484 60.672 62.100 0.093 0.000 1.007 109 T CB 1.696 70.606 68.868 0.071 0.000 1.289 109 T HN -0.286 nan 8.240 nan 0.000 0.508 110 P HA -0.149 nan 4.420 nan 0.000 0.217 110 P C 0.298 177.756 177.300 0.262 0.000 1.148 110 P CA 1.699 64.961 63.100 0.271 0.000 0.834 110 P CB -0.054 31.759 31.700 0.189 0.000 0.783 111 E N -1.447 118.839 120.200 0.144 0.000 3.105 111 E HA 0.309 4.656 4.350 -0.005 0.000 0.198 111 E C 0.165 176.797 176.600 0.053 0.000 0.976 111 E CA -0.398 56.059 56.400 0.096 0.000 1.219 111 E CB 0.021 29.778 29.700 0.095 0.000 1.081 111 E HN 0.061 nan 8.360 nan 0.000 0.464 112 R N 0.476 121.005 120.500 0.048 0.000 2.539 112 R HA 0.469 4.806 4.340 -0.005 0.000 0.295 112 R C -1.738 174.584 176.300 0.036 0.000 1.138 112 R CA -0.518 55.606 56.100 0.039 0.000 0.936 112 R CB 1.127 31.455 30.300 0.047 0.000 1.182 112 R HN 0.328 nan 8.270 nan 0.000 0.459 113 C N 6.450 125.765 119.300 0.026 0.000 2.298 113 C HA 0.541 4.998 4.460 -0.005 0.000 0.323 113 C C -0.433 174.596 174.990 0.066 0.000 1.284 113 C CA -0.893 58.151 59.018 0.043 0.000 1.577 113 C CB 0.308 28.060 27.740 0.021 0.000 2.249 113 C HN 0.794 nan 8.230 nan 0.000 0.497 114 L N 8.004 129.267 121.223 0.068 0.000 2.276 114 L HA 0.670 5.007 4.340 -0.005 0.000 0.286 114 L C -0.629 176.250 176.870 0.015 0.000 1.061 114 L CA 0.280 55.145 54.840 0.041 0.000 0.807 114 L CB 0.510 42.589 42.059 0.033 0.000 1.177 114 L HN 0.647 nan 8.230 nan 0.000 0.429 115 I N 5.165 125.722 120.570 -0.023 0.000 2.382 115 I HA 0.387 4.554 4.170 -0.005 0.000 0.286 115 I C -0.458 175.560 176.117 -0.164 0.000 1.002 115 I CA -0.388 60.823 61.300 -0.149 0.000 1.135 115 I CB 1.251 39.196 38.000 -0.092 0.000 1.288 115 I HN 0.650 nan 8.210 nan 0.000 0.448 116 E N 4.780 124.809 120.200 -0.286 0.000 2.199 116 E HA 0.732 5.079 4.350 -0.005 0.000 0.265 116 E C -0.325 175.954 176.600 -0.535 0.000 0.882 116 E CA -0.680 55.509 56.400 -0.351 0.000 0.759 116 E CB 2.715 32.268 29.700 -0.246 0.000 1.148 116 E HN 0.772 nan 8.360 nan 0.000 0.412 117 G N 1.070 109.313 108.800 -0.929 0.000 2.677 117 G HA2 0.533 4.490 3.960 -0.005 0.000 0.291 117 G HA3 0.533 4.490 3.960 -0.005 0.000 0.291 117 G C -1.134 173.182 174.900 -0.974 0.000 1.435 117 G CA -0.409 44.122 45.100 -0.948 0.000 0.826 117 G HN 0.285 nan 8.290 nan 0.000 0.491 118 T N 0.760 115.038 114.554 -0.460 0.000 2.928 118 T HA 0.605 4.952 4.350 -0.005 0.000 0.296 118 T C -0.612 174.036 174.700 -0.086 0.000 1.000 118 T CA -0.186 61.769 62.100 -0.241 0.000 0.989 118 T CB 0.947 69.709 68.868 -0.177 0.000 1.005 118 T HN 0.456 nan 8.240 nan 0.000 0.442 119 I N 2.908 123.482 120.570 0.008 0.000 2.533 119 I HA 0.465 4.632 4.170 -0.005 0.000 0.290 119 I C -0.673 175.432 176.117 -0.020 0.000 1.056 119 I CA -0.958 60.349 61.300 0.012 0.000 1.057 119 I CB 2.170 40.201 38.000 0.051 0.000 1.240 119 I HN 0.466 nan 8.210 nan 0.000 0.423 120 D N 3.458 123.839 120.400 -0.032 0.000 2.449 120 D HA 0.453 5.091 4.640 -0.005 0.000 0.250 120 D C 0.823 177.098 176.300 -0.042 0.000 1.050 120 D CA 0.016 53.995 54.000 -0.036 0.000 1.024 120 D CB 1.902 42.685 40.800 -0.029 0.000 1.218 120 D HN 0.855 nan 8.370 nan 0.000 0.566 121 G N -0.029 108.750 108.800 -0.035 0.000 2.176 121 G HA2 -0.236 3.721 3.960 -0.005 0.000 0.252 121 G HA3 -0.236 3.721 3.960 -0.005 0.000 0.252 121 G C -0.105 174.771 174.900 -0.041 0.000 1.024 121 G CA 0.153 45.236 45.100 -0.029 0.000 0.755 121 G HN 0.298 nan 8.290 nan 0.000 0.507 122 L N -0.103 121.077 121.223 -0.071 0.000 2.334 122 L HA 0.577 4.914 4.340 -0.005 0.000 0.270 122 L C 0.334 177.196 176.870 -0.013 0.000 1.018 122 L CA -1.201 53.569 54.840 -0.116 0.000 0.811 122 L CB 1.155 42.998 42.059 -0.359 0.000 1.271 122 L HN -0.018 nan 8.230 nan 0.000 0.443 123 E N 2.064 122.323 120.200 0.098 0.000 2.289 123 E HA 0.250 4.597 4.350 -0.005 0.000 0.278 123 E C -2.268 174.447 176.600 0.193 0.000 1.032 123 E CA -1.780 54.696 56.400 0.127 0.000 0.854 123 E CB 0.773 30.551 29.700 0.130 0.000 1.046 123 E HN 0.220 nan 8.360 nan 0.000 0.409 124 P HA 0.068 nan 4.420 nan 0.000 0.266 124 P C 0.045 177.420 177.300 0.125 0.000 1.186 124 P CA 0.815 63.976 63.100 0.102 0.000 0.767 124 P CB 0.476 32.207 31.700 0.052 0.000 0.820 125 G N 0.473 109.344 108.800 0.118 0.000 2.423 125 G HA2 -0.078 3.880 3.960 -0.005 0.000 0.684 125 G HA3 -0.078 3.880 3.960 -0.005 0.000 0.684 125 G C -1.205 173.756 174.900 0.103 0.000 1.309 125 G CA -1.086 44.051 45.100 0.062 0.000 0.950 125 G HN 0.503 nan 8.290 nan 0.000 0.587 126 L N 0.498 121.718 121.223 -0.005 0.000 2.485 126 L HA 0.453 4.791 4.340 -0.005 0.000 0.275 126 L C 0.390 177.184 176.870 -0.126 0.000 1.207 126 L CA 0.077 54.911 54.840 -0.010 0.000 0.855 126 L CB 0.479 42.512 42.059 -0.042 0.000 1.114 126 L HN 0.640 nan 8.230 nan 0.000 0.485 127 H N 0.625 119.653 119.070 -0.071 0.000 2.934 127 H HA 0.320 4.873 4.556 -0.005 0.000 0.340 127 H C 0.251 175.505 175.328 -0.124 0.000 1.008 127 H CA -0.418 55.585 56.048 -0.074 0.000 1.317 127 H CB 1.675 31.391 29.762 -0.076 0.000 1.670 127 H HN 0.692 nan 8.280 nan 0.000 0.516 128 G N 1.929 110.734 108.800 0.009 0.000 2.414 128 G HA2 0.308 4.265 3.960 -0.005 0.000 0.236 128 G HA3 0.308 4.265 3.960 -0.005 0.000 0.236 128 G C -0.802 173.867 174.900 -0.385 0.000 1.293 128 G CA -0.014 45.021 45.100 -0.109 0.000 0.869 128 G HN 0.452 nan 8.290 nan 0.000 0.556 129 L N 3.109 123.878 121.223 -0.756 0.000 2.409 129 L HA 0.614 4.951 4.340 -0.005 0.000 0.272 129 L C -0.604 175.754 176.870 -0.853 0.000 0.980 129 L CA -0.699 53.755 54.840 -0.644 0.000 0.826 129 L CB 1.520 43.319 42.059 -0.433 0.000 1.268 129 L HN 0.742 nan 8.230 nan 0.000 0.407 130 H N 3.162 122.226 119.070 -0.011 0.000 2.990 130 H HA 0.591 5.144 4.556 -0.005 0.000 0.336 130 H C -1.374 174.041 175.328 0.144 0.000 1.306 130 H CA -0.859 55.182 56.048 -0.012 0.000 1.118 130 H CB 1.866 31.436 29.762 -0.320 0.000 1.856 130 H HN 0.317 nan 8.280 nan 0.000 0.538 131 V N 1.767 121.869 119.914 0.313 0.000 2.483 131 V HA 0.241 4.359 4.120 -0.005 0.000 0.295 131 V C 0.122 176.452 176.094 0.393 0.000 1.035 131 V CA -0.519 61.942 62.300 0.267 0.000 0.896 131 V CB 1.411 33.308 31.823 0.123 0.000 0.986 131 V HN 0.661 nan 8.190 nan 0.000 0.447 132 H N 2.506 121.629 119.070 0.089 0.000 2.615 132 H HA 0.241 4.794 4.556 -0.006 0.000 0.346 132 H C 0.510 175.830 175.328 -0.013 0.000 1.200 132 H CA -0.667 55.443 56.048 0.104 0.000 1.264 132 H CB 2.076 31.909 29.762 0.118 0.000 1.699 132 H HN 0.720 nan 8.280 nan 0.000 0.567 133 Q N 0.627 120.428 119.800 0.001 0.000 2.135 133 Q HA -0.106 4.232 4.340 -0.005 0.000 0.204 133 Q C -0.170 175.550 176.000 -0.466 0.000 0.981 133 Q CA 1.463 57.077 55.803 -0.315 0.000 0.856 133 Q CB -0.049 28.286 28.738 -0.672 0.000 0.902 133 Q HN 0.469 nan 8.270 nan 0.000 0.425 134 Y N -1.306 119.058 120.300 0.107 0.000 2.587 134 Y HA 0.604 5.157 4.550 0.005 0.000 0.337 134 Y C 0.966 176.892 175.900 0.042 0.000 1.065 134 Y CA -1.108 57.026 58.100 0.056 0.000 1.126 134 Y CB 1.866 40.361 38.460 0.058 0.000 1.279 134 Y HN -0.043 nan 8.280 nan 0.000 0.489 135 G N -0.403 108.512 108.800 0.192 0.000 3.735 135 G HA2 -0.016 3.941 3.960 -0.005 0.000 0.283 135 G HA3 -0.016 3.941 3.960 -0.005 0.000 0.283 135 G C -0.687 174.264 174.900 0.085 0.000 1.007 135 G CA -0.204 44.954 45.100 0.096 0.000 0.821 135 G HN 0.544 nan 8.290 nan 0.000 0.505 136 D N 1.343 121.811 120.400 0.115 0.000 2.348 136 D HA 0.092 4.729 4.640 -0.005 0.000 0.259 136 D C 1.073 177.401 176.300 0.047 0.000 1.296 136 D CA -0.111 53.922 54.000 0.056 0.000 0.931 136 D CB 0.652 41.459 40.800 0.013 0.000 1.067 136 D HN 0.132 nan 8.370 nan 0.000 0.503 137 L N 3.413 124.654 121.223 0.031 0.000 2.653 137 L HA 0.027 4.364 4.340 -0.005 0.000 0.232 137 L C 2.281 179.161 176.870 0.017 0.000 1.169 137 L CA -0.153 54.702 54.840 0.025 0.000 0.951 137 L CB -0.073 41.998 42.059 0.020 0.000 1.181 137 L HN 0.330 nan 8.230 nan 0.000 0.460 138 T N -0.076 114.484 114.554 0.011 0.000 2.849 138 T HA -0.221 4.126 4.350 -0.005 0.000 0.270 138 T C 1.205 175.909 174.700 0.007 0.000 1.066 138 T CA 1.602 63.704 62.100 0.004 0.000 1.130 138 T CB -0.201 68.663 68.868 -0.007 0.000 0.864 138 T HN 0.506 nan 8.240 nan 0.000 0.481 139 N N -0.253 118.455 118.700 0.014 0.000 2.497 139 N HA 0.191 4.929 4.740 -0.005 0.000 0.284 139 N C -0.037 175.488 175.510 0.024 0.000 1.459 139 N CA -0.200 52.861 53.050 0.018 0.000 0.899 139 N CB -0.077 38.422 38.487 0.020 0.000 1.316 139 N HN 0.418 nan 8.380 nan 0.000 0.500 140 N N -1.011 117.701 118.700 0.021 0.000 1.245 140 N HA -0.287 4.450 4.740 -0.005 0.000 0.143 140 N C -0.056 175.469 175.510 0.025 0.000 0.849 140 N CA 1.404 54.466 53.050 0.020 0.000 0.956 140 N CB -1.013 37.486 38.487 0.020 0.000 1.198 140 N HN 0.183 nan 8.380 nan 0.000 0.541 141 c N 0.802 119.415 118.600 0.021 0.000 2.626 141 c HA 0.123 4.690 4.570 -0.005 0.000 0.266 141 c C 1.905 176.019 174.090 0.041 0.000 1.317 141 c CA 0.068 56.404 56.329 0.012 0.000 1.716 141 c CB -1.962 40.544 42.510 -0.007 0.000 1.819 141 c HN 0.431 nan 8.230 nan 0.000 0.578 142 N N 1.767 120.502 118.700 0.057 0.000 2.207 142 N HA -0.103 4.635 4.740 -0.005 0.000 0.182 142 N C 1.608 177.183 175.510 0.109 0.000 1.020 142 N CA 1.459 54.557 53.050 0.081 0.000 0.858 142 N CB -0.134 38.389 38.487 0.060 0.000 0.991 142 N HN 0.496 nan 8.380 nan 0.000 0.427 143 S N -0.071 115.682 115.700 0.089 0.000 2.727 143 S HA 0.026 4.493 4.470 -0.005 0.000 0.226 143 S C 1.412 176.122 174.600 0.184 0.000 0.963 143 S CA 0.108 58.367 58.200 0.099 0.000 0.950 143 S CB -0.590 62.636 63.200 0.043 0.000 0.779 143 S HN 0.380 nan 8.310 nan 0.000 0.532 144 C N 1.322 120.748 119.300 0.209 0.000 2.562 144 C HA 0.510 4.967 4.460 -0.005 0.000 0.266 144 C C 1.967 177.198 174.990 0.400 0.000 1.382 144 C CA -0.015 59.168 59.018 0.274 0.000 1.742 144 C CB -1.835 25.977 27.740 0.119 0.000 1.812 144 C HN 0.895 nan 8.230 nan 0.000 0.559 145 G N 1.571 110.610 108.800 0.398 0.000 2.525 145 G HA2 -0.175 3.782 3.960 -0.005 0.000 0.248 145 G HA3 -0.175 3.782 3.960 -0.005 0.000 0.248 145 G C -0.549 174.495 174.900 0.241 0.000 1.238 145 G CA -0.054 45.241 45.100 0.326 0.000 0.926 145 G HN 0.401 nan 8.290 nan 0.000 0.574 146 N N -0.150 118.572 118.700 0.037 0.000 2.592 146 N HA 0.397 5.135 4.740 -0.005 0.000 0.292 146 N C -0.172 175.165 175.510 -0.290 0.000 1.260 146 N CA -0.578 52.375 53.050 -0.161 0.000 0.910 146 N CB 0.258 38.653 38.487 -0.152 0.000 1.257 146 N HN 0.701 nan 8.380 nan 0.000 0.569 147 H N 0.245 119.001 119.070 -0.522 0.000 3.192 147 H HA -0.084 4.469 4.556 -0.005 0.000 0.295 147 H C 0.009 175.284 175.328 -0.088 0.000 0.943 147 H CA -0.183 55.703 56.048 -0.271 0.000 1.416 147 H CB -0.030 29.776 29.762 0.072 0.000 1.434 147 H HN 0.323 nan 8.280 nan 0.000 0.565 148 F N 4.775 124.710 119.950 -0.025 0.000 2.477 148 F HA -0.126 4.398 4.527 -0.005 0.000 0.392 148 F C 0.388 176.136 175.800 -0.087 0.000 1.028 148 F CA 0.229 58.184 58.000 -0.076 0.000 1.069 148 F CB -0.219 38.756 39.000 -0.041 0.000 0.970 148 F HN 0.550 nan 8.300 nan 0.000 0.540 149 N N 8.211 126.591 118.700 -0.534 0.000 2.752 149 N HA 0.255 4.992 4.740 -0.005 0.000 0.260 149 N C -2.078 173.099 175.510 -0.556 0.000 1.562 149 N CA -1.341 51.334 53.050 -0.625 0.000 0.788 149 N CB 0.801 38.765 38.487 -0.872 0.000 1.192 149 N HN 0.347 nan 8.380 nan 0.000 0.503 150 P HA 0.051 nan 4.420 nan 0.000 0.242 150 P C -0.217 176.937 177.300 -0.244 0.000 1.197 150 P CA 0.711 63.554 63.100 -0.427 0.000 0.765 150 P CB 0.457 31.876 31.700 -0.469 0.000 0.936 151 D N -0.623 119.634 120.400 -0.238 0.000 2.369 151 D HA 0.128 4.765 4.640 -0.005 0.000 0.211 151 D C 1.421 177.658 176.300 -0.104 0.000 1.077 151 D CA 0.571 54.492 54.000 -0.130 0.000 0.842 151 D CB 0.097 40.839 40.800 -0.097 0.000 0.947 151 D HN 0.167 nan 8.370 nan 0.000 0.509 152 G N 1.341 110.054 108.800 -0.145 0.000 2.160 152 G HA2 -0.213 3.745 3.960 -0.005 0.000 0.251 152 G HA3 -0.213 3.745 3.960 -0.005 0.000 0.251 152 G C 0.595 175.462 174.900 -0.055 0.000 1.008 152 G CA 0.344 45.378 45.100 -0.109 0.000 0.724 152 G HN 0.594 nan 8.290 nan 0.000 0.514 153 A N -0.378 122.426 122.820 -0.027 0.000 2.267 153 A HA 0.874 5.191 4.320 -0.005 0.000 0.271 153 A C 1.043 178.754 177.584 0.211 0.000 1.131 153 A CA 0.853 52.936 52.037 0.078 0.000 0.818 153 A CB 0.542 19.604 19.000 0.103 0.000 1.118 153 A HN 2.014 nan 8.150 nan 0.000 0.501 154 S N -1.353 114.453 115.700 0.176 0.000 2.690 154 S HA 0.466 4.934 4.470 -0.005 0.000 0.291 154 S C -0.176 174.362 174.600 -0.103 0.000 1.138 154 S CA -0.429 57.884 58.200 0.188 0.000 1.013 154 S CB 0.518 63.758 63.200 0.066 0.000 1.053 154 S HN 0.883 nan 8.310 nan 0.000 0.539 155 H N -0.139 118.697 119.070 -0.390 0.000 2.964 155 H HA 0.510 5.063 4.556 -0.005 0.000 0.328 155 H C 0.482 175.642 175.328 -0.279 0.000 1.030 155 H CA 1.647 57.307 56.048 -0.648 0.000 1.445 155 H CB -0.031 29.509 29.762 -0.369 0.000 1.449 155 H HN 0.967 nan 8.280 nan 0.000 0.581 156 G N 2.038 110.369 108.800 -0.782 0.000 2.721 156 G HA2 0.501 4.458 3.960 -0.005 0.000 0.296 156 G HA3 0.501 4.458 3.960 -0.005 0.000 0.296 156 G C -0.442 174.199 174.900 -0.432 0.000 1.383 156 G CA -0.512 44.341 45.100 -0.413 0.000 0.788 156 G HN 0.882 nan 8.290 nan 0.000 0.500 157 G N -0.944 107.739 108.800 -0.196 0.000 2.528 157 G HA2 0.527 4.484 3.960 -0.005 0.000 0.289 157 G HA3 0.527 4.484 3.960 -0.005 0.000 0.289 157 G C -1.349 173.494 174.900 -0.095 0.000 1.192 157 G CA -0.993 44.035 45.100 -0.120 0.000 0.921 157 G HN 0.313 nan 8.290 nan 0.000 0.512 158 P HA -0.131 nan 4.420 nan 0.000 0.216 158 P C 1.336 178.620 177.300 -0.027 0.000 1.154 158 P CA 1.343 64.422 63.100 -0.034 0.000 0.865 158 P CB 0.195 31.881 31.700 -0.023 0.000 0.789 159 Q N -1.048 118.736 119.800 -0.026 0.000 2.282 159 Q HA 0.069 4.407 4.340 -0.005 0.000 0.205 159 Q C -0.101 175.886 176.000 -0.023 0.000 0.915 159 Q CA 0.029 55.821 55.803 -0.018 0.000 0.949 159 Q CB -0.124 28.607 28.738 -0.012 0.000 1.035 159 Q HN 0.350 nan 8.270 nan 0.000 0.484 160 D N -0.121 120.257 120.400 -0.037 0.000 2.340 160 D HA 0.061 4.698 4.640 -0.005 0.000 0.251 160 D C 0.949 177.230 176.300 -0.032 0.000 1.080 160 D CA 0.025 54.002 54.000 -0.039 0.000 0.971 160 D CB 1.669 42.432 40.800 -0.061 0.000 1.137 160 D HN 0.041 nan 8.370 nan 0.000 0.475 161 S N -0.526 115.159 115.700 -0.025 0.000 2.456 161 S HA -0.081 4.386 4.470 -0.005 0.000 0.224 161 S C 0.637 175.224 174.600 -0.020 0.000 1.035 161 S CA 0.068 58.258 58.200 -0.017 0.000 0.940 161 S CB 0.150 63.343 63.200 -0.011 0.000 0.799 161 S HN 0.395 nan 8.310 nan 0.000 0.508 162 D N 2.053 122.435 120.400 -0.029 0.000 2.518 162 D HA 0.426 5.063 4.640 -0.005 0.000 0.230 162 D C -0.111 176.151 176.300 -0.062 0.000 1.138 162 D CA -0.481 53.502 54.000 -0.029 0.000 0.964 162 D CB 0.167 40.954 40.800 -0.022 0.000 1.011 162 D HN 0.557 nan 8.370 nan 0.000 0.517 163 R N 0.350 120.817 120.500 -0.055 0.000 2.831 163 R HA 0.543 4.880 4.340 -0.005 0.000 0.266 163 R C -0.810 175.503 176.300 0.021 0.000 1.051 163 R CA -0.859 55.167 56.100 -0.122 0.000 0.943 163 R CB 0.594 30.805 30.300 -0.149 0.000 1.228 163 R HN 0.137 nan 8.270 nan 0.000 0.467 164 H N 0.296 119.319 119.070 -0.079 0.000 2.511 164 H HA 0.319 4.872 4.556 -0.004 0.000 0.346 164 H C 0.463 175.759 175.328 -0.054 0.000 1.128 164 H CA -1.082 54.923 56.048 -0.070 0.000 1.342 164 H CB 1.409 31.174 29.762 0.005 0.000 1.470 164 H HN 0.340 nan 8.280 nan 0.000 0.546 165 R N 2.185 122.692 120.500 0.011 0.000 2.127 165 R HA -0.101 4.237 4.340 -0.005 0.000 0.238 165 R C 1.849 178.267 176.300 0.195 0.000 1.134 165 R CA 1.150 57.282 56.100 0.054 0.000 0.975 165 R CB -0.696 29.590 30.300 -0.024 0.000 0.865 165 R HN 0.777 nan 8.270 nan 0.000 0.447 166 G N 1.203 110.170 108.800 0.279 0.000 3.026 166 G HA2 -0.075 3.883 3.960 -0.005 0.000 0.208 166 G HA3 -0.075 3.883 3.960 -0.005 0.000 0.208 166 G C -0.378 174.646 174.900 0.207 0.000 1.169 166 G CA -0.236 45.041 45.100 0.294 0.000 0.788 166 G HN 0.115 nan 8.290 nan 0.000 0.533 167 D N 0.811 121.306 120.400 0.159 0.000 2.402 167 D HA 0.203 4.840 4.640 -0.005 0.000 0.235 167 D C 1.338 177.676 176.300 0.063 0.000 1.226 167 D CA -0.081 53.989 54.000 0.117 0.000 0.918 167 D CB 1.268 42.035 40.800 -0.055 0.000 1.043 167 D HN 0.092 nan 8.370 nan 0.000 0.506 168 L N 1.386 122.635 121.223 0.045 0.000 2.592 168 L HA 0.195 4.532 4.340 -0.005 0.000 0.227 168 L C 1.540 178.361 176.870 -0.083 0.000 1.127 168 L CA 0.077 54.902 54.840 -0.025 0.000 0.884 168 L CB -0.342 41.690 42.059 -0.045 0.000 1.065 168 L HN 0.577 nan 8.230 nan 0.000 0.457 169 G N 0.596 109.357 108.800 -0.065 0.000 2.488 169 G HA2 -0.240 3.717 3.960 -0.005 0.000 0.237 169 G HA3 -0.240 3.717 3.960 -0.005 0.000 0.237 169 G C -0.388 174.442 174.900 -0.116 0.000 1.209 169 G CA -0.566 44.498 45.100 -0.060 0.000 0.929 169 G HN 0.209 nan 8.290 nan 0.000 0.578 170 N N -0.281 118.357 118.700 -0.102 0.000 2.362 170 N HA 0.599 5.336 4.740 -0.005 0.000 0.298 170 N C -0.896 174.513 175.510 -0.169 0.000 1.048 170 N CA -0.271 52.712 53.050 -0.112 0.000 0.858 170 N CB 2.081 40.536 38.487 -0.052 0.000 1.218 170 N HN 0.528 nan 8.380 nan 0.000 0.488 171 V N 2.298 122.086 119.914 -0.210 0.000 2.448 171 V HA 0.377 4.495 4.120 -0.005 0.000 0.295 171 V C 0.161 176.204 176.094 -0.085 0.000 1.025 171 V CA -0.797 61.325 62.300 -0.297 0.000 0.859 171 V CB 1.681 33.117 31.823 -0.646 0.000 0.988 171 V HN 0.571 nan 8.190 nan 0.000 0.431 172 R N 4.842 125.329 120.500 -0.022 0.000 2.312 172 R HA 0.787 5.125 4.340 -0.005 0.000 0.311 172 R C -0.380 175.957 176.300 0.062 0.000 1.004 172 R CA -0.296 55.833 56.100 0.048 0.000 0.902 172 R CB 1.449 31.770 30.300 0.034 0.000 1.073 172 R HN 0.724 nan 8.270 nan 0.000 0.457 173 A N 3.734 126.605 122.820 0.086 0.000 2.301 173 A HA 0.305 4.622 4.320 -0.005 0.000 0.312 173 A C -0.757 176.855 177.584 0.047 0.000 1.182 173 A CA -0.865 51.197 52.037 0.041 0.000 0.826 173 A CB 0.795 19.787 19.000 -0.013 0.000 1.134 173 A HN 0.939 nan 8.150 nan 0.000 0.501 174 D N 1.565 121.983 120.400 0.029 0.000 2.451 174 D HA 0.458 5.095 4.640 -0.005 0.000 0.259 174 D C 1.285 177.597 176.300 0.020 0.000 1.201 174 D CA 0.085 54.099 54.000 0.024 0.000 1.028 174 D CB 0.390 41.200 40.800 0.016 0.000 1.095 174 D HN 0.455 nan 8.370 nan 0.000 0.539 175 A N 0.000 122.830 122.820 0.015 0.000 1.940 175 A HA -0.263 4.054 4.320 -0.005 0.000 0.221 175 A C 1.546 179.136 177.584 0.010 0.000 1.190 175 A CA 2.067 54.112 52.037 0.013 0.000 0.647 175 A CB -0.925 18.081 19.000 0.009 0.000 0.821 175 A HN 0.656 nan 8.150 nan 0.000 0.457 176 D N -0.971 119.432 120.400 0.005 0.000 2.352 176 D HA 0.210 4.847 4.640 -0.005 0.000 0.232 176 D C 1.267 177.565 176.300 -0.003 0.000 1.055 176 D CA 1.034 55.034 54.000 -0.000 0.000 0.891 176 D CB -0.383 40.414 40.800 -0.004 0.000 0.897 176 D HN 0.715 nan 8.370 nan 0.000 0.529 177 G N 2.194 110.994 108.800 0.000 0.000 2.198 177 G HA2 -0.328 3.629 3.960 -0.005 0.000 0.257 177 G HA3 -0.328 3.629 3.960 -0.005 0.000 0.257 177 G C 0.268 175.151 174.900 -0.028 0.000 1.042 177 G CA 0.255 45.349 45.100 -0.011 0.000 0.791 177 G HN 0.476 nan 8.290 nan 0.000 0.502 178 R N -0.414 120.076 120.500 -0.016 0.000 2.437 178 R HA 0.734 5.071 4.340 -0.005 0.000 0.310 178 R C -0.078 176.226 176.300 0.007 0.000 0.955 178 R CA -0.117 55.974 56.100 -0.014 0.000 0.851 178 R CB 1.359 31.651 30.300 -0.013 0.000 1.161 178 R HN 0.760 nan 8.270 nan 0.000 0.446 179 A N 6.507 129.346 122.820 0.031 0.000 2.267 179 A HA 0.480 4.797 4.320 -0.005 0.000 0.315 179 A C -0.605 177.081 177.584 0.171 0.000 1.297 179 A CA -0.763 51.348 52.037 0.123 0.000 0.865 179 A CB 0.442 19.524 19.000 0.137 0.000 1.165 179 A HN 0.779 nan 8.150 nan 0.000 0.513 180 I N 3.838 124.481 120.570 0.122 0.000 2.355 180 I HA 0.543 4.711 4.170 -0.005 0.000 0.288 180 I C -1.059 175.089 176.117 0.052 0.000 0.999 180 I CA -0.494 60.785 61.300 -0.035 0.000 1.163 180 I CB 1.099 39.066 38.000 -0.056 0.000 1.316 180 I HN 0.705 nan 8.210 nan 0.000 0.454 181 F N 4.601 124.510 119.950 -0.069 0.000 2.608 181 F HA 0.732 5.256 4.527 -0.005 0.000 0.309 181 F C -0.874 174.879 175.800 -0.078 0.000 1.103 181 F CA -1.021 56.939 58.000 -0.067 0.000 0.954 181 F CB 1.397 40.357 39.000 -0.068 0.000 1.267 181 F HN 0.276 nan 8.300 nan 0.000 0.444 182 R N 5.128 125.648 120.500 0.034 0.000 2.575 182 R HA 0.835 5.172 4.340 -0.005 0.000 0.293 182 R C -1.356 174.978 176.300 0.055 0.000 0.983 182 R CA -0.764 55.323 56.100 -0.021 0.000 0.887 182 R CB 1.911 32.181 30.300 -0.051 0.000 1.184 182 R HN 1.079 nan 8.270 nan 0.000 0.445 183 M N 0.640 120.273 119.600 0.054 0.000 2.833 183 M HA 0.495 4.972 4.480 -0.005 0.000 0.270 183 M C -1.751 174.573 176.300 0.040 0.000 1.209 183 M CA -0.980 54.353 55.300 0.055 0.000 0.826 183 M CB 2.329 34.975 32.600 0.077 0.000 1.657 183 M HN 0.453 nan 8.290 nan 0.000 0.492 184 E N 0.259 120.481 120.200 0.036 0.000 2.299 184 E HA 0.627 4.974 4.350 -0.005 0.000 0.260 184 E C -1.632 174.991 176.600 0.039 0.000 0.944 184 E CA -0.824 55.598 56.400 0.037 0.000 0.815 184 E CB 2.491 32.210 29.700 0.031 0.000 1.252 184 E HN 0.637 nan 8.360 nan 0.000 0.418 185 D N 0.855 121.279 120.400 0.040 0.000 2.931 185 D HA 0.021 4.658 4.640 -0.005 0.000 0.215 185 D C -0.421 175.893 176.300 0.023 0.000 1.297 185 D CA -0.053 53.968 54.000 0.035 0.000 0.892 185 D CB 1.431 42.263 40.800 0.052 0.000 1.642 185 D HN 0.632 nan 8.370 nan 0.000 0.560 186 E N 1.370 121.582 120.200 0.020 0.000 2.479 186 E HA 0.024 4.371 4.350 -0.005 0.000 0.193 186 E C 0.760 177.367 176.600 0.012 0.000 1.049 186 E CA 0.298 56.709 56.400 0.017 0.000 0.870 186 E CB 0.595 30.309 29.700 0.024 0.000 0.944 186 E HN 0.413 nan 8.360 nan 0.000 0.492 187 Q N 0.208 120.014 119.800 0.010 0.000 2.462 187 Q HA 0.154 4.491 4.340 -0.005 0.000 0.224 187 Q C 0.379 176.377 176.000 -0.004 0.000 0.911 187 Q CA -0.243 55.568 55.803 0.012 0.000 0.925 187 Q CB 0.446 29.197 28.738 0.022 0.000 1.063 187 Q HN 0.162 nan 8.270 nan 0.000 0.572 188 L N 3.105 124.331 121.223 0.004 0.000 2.565 188 L HA 0.043 4.381 4.340 -0.005 0.000 0.275 188 L C -0.590 176.178 176.870 -0.170 0.000 1.137 188 L CA 0.582 55.410 54.840 -0.020 0.000 0.915 188 L CB 0.091 42.177 42.059 0.046 0.000 1.232 188 L HN -0.159 nan 8.230 nan 0.000 0.473 189 K N 3.797 123.984 120.400 -0.354 0.000 2.138 189 K HA 0.256 4.573 4.320 -0.005 0.000 0.263 189 K C 1.015 177.182 176.600 -0.723 0.000 0.965 189 K CA -0.555 55.260 56.287 -0.785 0.000 0.868 189 K CB 1.946 33.541 32.500 -1.508 0.000 1.083 189 K HN 0.328 nan 8.250 nan 0.000 0.443 190 V N 1.402 120.961 119.914 -0.591 0.000 2.255 190 V HA -0.256 3.861 4.120 -0.005 0.000 0.247 190 V C 2.020 177.953 176.094 -0.269 0.000 1.051 190 V CA 2.365 64.466 62.300 -0.332 0.000 1.018 190 V CB -0.674 31.095 31.823 -0.089 0.000 0.641 190 V HN 0.964 nan 8.190 nan 0.000 0.445 191 W N 0.892 122.165 121.300 -0.045 0.000 2.341 191 W HA -0.165 4.491 4.660 -0.006 0.000 0.283 191 W C 1.638 178.115 176.519 -0.069 0.000 1.215 191 W CA 1.317 58.636 57.345 -0.043 0.000 1.211 191 W CB -0.999 28.455 29.460 -0.010 0.000 1.131 191 W HN 0.219 nan 8.180 nan 0.000 0.552 192 D N 0.863 121.101 120.400 -0.268 0.000 2.183 192 D HA -0.135 4.502 4.640 -0.005 0.000 0.205 192 D C 2.505 178.570 176.300 -0.392 0.000 0.962 192 D CA 2.459 56.358 54.000 -0.168 0.000 0.849 192 D CB -0.456 40.261 40.800 -0.139 0.000 0.978 192 D HN 0.309 nan 8.370 nan 0.000 0.488 193 V N 0.155 119.793 119.914 -0.461 0.000 3.235 193 V HA 0.123 4.240 4.120 -0.005 0.000 0.259 193 V C 1.237 177.091 176.094 -0.399 0.000 1.133 193 V CA -0.160 61.814 62.300 -0.542 0.000 1.128 193 V CB -1.101 30.355 31.823 -0.611 0.000 0.757 193 V HN 0.089 nan 8.190 nan 0.000 0.469 194 I N 0.329 120.735 120.570 -0.275 0.000 2.668 194 I HA 0.599 4.766 4.170 -0.005 0.000 0.285 194 I C 1.327 177.371 176.117 -0.122 0.000 1.168 194 I CA 0.780 61.978 61.300 -0.169 0.000 1.424 194 I CB -0.158 37.797 38.000 -0.075 0.000 1.377 194 I HN 0.385 nan 8.210 nan 0.000 0.560 195 G N 4.751 113.496 108.800 -0.091 0.000 2.313 195 G HA2 -0.217 3.740 3.960 -0.005 0.000 0.215 195 G HA3 -0.217 3.740 3.960 -0.005 0.000 0.215 195 G C 0.737 175.614 174.900 -0.038 0.000 1.023 195 G CA 0.025 45.099 45.100 -0.043 0.000 0.626 195 G HN 0.708 nan 8.290 nan 0.000 0.503 196 R N 0.879 121.317 120.500 -0.104 0.000 2.847 196 R HA 0.628 4.965 4.340 -0.005 0.000 0.157 196 R C 0.809 177.085 176.300 -0.039 0.000 0.803 196 R CA 0.593 56.642 56.100 -0.086 0.000 1.442 196 R CB -0.116 30.049 30.300 -0.225 0.000 0.748 196 R HN 0.776 nan 8.270 nan 0.000 0.554 197 S N -0.582 115.108 115.700 -0.017 0.000 2.556 197 S HA 0.509 4.977 4.470 -0.005 0.000 0.271 197 S C -1.421 173.201 174.600 0.037 0.000 1.135 197 S CA -1.022 57.186 58.200 0.012 0.000 0.858 197 S CB 1.628 64.837 63.200 0.015 0.000 1.114 197 S HN 0.303 nan 8.310 nan 0.000 0.468 198 L N 2.035 123.297 121.223 0.065 0.000 2.322 198 L HA 0.778 5.115 4.340 -0.005 0.000 0.281 198 L C -1.378 175.509 176.870 0.028 0.000 1.014 198 L CA -0.705 54.204 54.840 0.114 0.000 0.815 198 L CB 0.943 43.143 42.059 0.235 0.000 1.247 198 L HN 0.854 nan 8.230 nan 0.000 0.421 199 I N 5.379 125.948 120.570 -0.000 0.000 2.730 199 I HA 0.479 4.646 4.170 -0.005 0.000 0.298 199 I C -0.765 175.347 176.117 -0.009 0.000 1.089 199 I CA -0.756 60.519 61.300 -0.042 0.000 1.041 199 I CB 2.169 40.056 38.000 -0.190 0.000 1.235 199 I HN 0.488 nan 8.210 nan 0.000 0.423 200 I N 1.957 122.524 120.570 -0.004 0.000 2.562 200 I HA 0.537 4.704 4.170 -0.005 0.000 0.301 200 I C -0.942 175.216 176.117 0.069 0.000 1.003 200 I CA -0.783 60.510 61.300 -0.012 0.000 1.127 200 I CB 1.479 39.457 38.000 -0.035 0.000 1.304 200 I HN 0.355 nan 8.210 nan 0.000 0.446 201 D N 2.879 123.350 120.400 0.118 0.000 2.326 201 D HA 0.133 4.770 4.640 -0.005 0.000 0.248 201 D C 0.732 177.145 176.300 0.187 0.000 1.001 201 D CA -0.541 53.554 54.000 0.158 0.000 0.961 201 D CB 1.893 42.814 40.800 0.201 0.000 1.183 201 D HN 0.682 nan 8.370 nan 0.000 0.502 202 E N 0.355 120.629 120.200 0.124 0.000 2.070 202 E HA -0.130 4.217 4.350 -0.005 0.000 0.197 202 E C 0.670 177.248 176.600 -0.036 0.000 1.004 202 E CA 1.144 57.597 56.400 0.089 0.000 0.805 202 E CB 0.112 29.838 29.700 0.042 0.000 0.744 202 E HN 0.501 nan 8.360 nan 0.000 0.451 203 G N -0.212 108.544 108.800 -0.074 0.000 3.175 203 G HA2 0.250 4.207 3.960 -0.005 0.000 0.255 203 G HA3 0.250 4.207 3.960 -0.005 0.000 0.255 203 G C -1.173 173.638 174.900 -0.149 0.000 1.352 203 G CA -0.571 44.420 45.100 -0.181 0.000 1.037 203 G HN 0.238 nan 8.290 nan 0.000 0.556 204 E N -0.353 119.764 120.200 -0.137 0.000 2.392 204 E HA 0.120 4.467 4.350 -0.005 0.000 0.259 204 E C -1.019 175.580 176.600 -0.002 0.000 1.108 204 E CA -0.414 55.942 56.400 -0.074 0.000 0.916 204 E CB 0.861 30.517 29.700 -0.073 0.000 0.989 204 E HN 0.249 nan 8.360 nan 0.000 0.432 205 D N 2.163 122.590 120.400 0.045 0.000 2.317 205 D HA 0.019 4.656 4.640 -0.005 0.000 0.234 205 D C -0.222 176.135 176.300 0.095 0.000 1.112 205 D CA -0.418 53.659 54.000 0.129 0.000 0.840 205 D CB 1.054 41.989 40.800 0.225 0.000 1.078 205 D HN 0.481 nan 8.370 nan 0.000 0.486 206 D N 3.636 124.083 120.400 0.078 0.000 2.352 206 D HA -0.078 4.559 4.640 -0.005 0.000 0.232 206 D C 1.098 177.453 176.300 0.091 0.000 1.055 206 D CA -0.094 53.941 54.000 0.058 0.000 0.891 206 D CB -0.475 40.345 40.800 0.032 0.000 0.897 206 D HN 0.516 nan 8.370 nan 0.000 0.529 207 L N -0.944 120.376 121.223 0.162 0.000 3.737 207 L HA -0.248 4.089 4.340 -0.005 0.000 0.418 207 L C 1.383 178.318 176.870 0.108 0.000 1.216 207 L CA 0.223 55.138 54.840 0.124 0.000 0.915 207 L CB -2.196 39.885 42.059 0.036 0.000 1.834 207 L HN 0.474 nan 8.230 nan 0.000 0.943 208 G N -0.129 108.813 108.800 0.236 0.000 2.168 208 G HA2 -0.346 3.611 3.960 -0.005 0.000 0.263 208 G HA3 -0.346 3.611 3.960 -0.005 0.000 0.263 208 G C 0.729 175.673 174.900 0.073 0.000 0.977 208 G CA 0.687 45.884 45.100 0.162 0.000 0.659 208 G HN 0.615 nan 8.290 nan 0.000 0.533 209 R N -0.027 120.509 120.500 0.059 0.000 2.586 209 R HA 0.370 4.708 4.340 -0.005 0.000 0.336 209 R C 2.032 178.354 176.300 0.037 0.000 1.060 209 R CA 0.324 56.446 56.100 0.037 0.000 1.079 209 R CB 0.568 30.882 30.300 0.024 0.000 1.317 209 R HN 0.249 nan 8.270 nan 0.000 0.568 210 G N 0.206 109.035 108.800 0.049 0.000 2.880 210 G HA2 0.112 4.069 3.960 -0.005 0.000 0.209 210 G HA3 0.112 4.069 3.960 -0.005 0.000 0.209 210 G C 1.126 176.066 174.900 0.067 0.000 1.157 210 G CA 0.495 45.624 45.100 0.049 0.000 0.779 210 G HN 0.422 nan 8.290 nan 0.000 0.539 211 G N -0.701 108.135 108.800 0.061 0.000 2.212 211 G HA2 -0.337 3.620 3.960 -0.005 0.000 0.266 211 G HA3 -0.337 3.620 3.960 -0.005 0.000 0.266 211 G C 0.379 175.316 174.900 0.061 0.000 0.978 211 G CA 0.765 45.893 45.100 0.048 0.000 0.632 211 G HN 0.877 nan 8.290 nan 0.000 0.537 212 H N 1.412 120.475 119.070 -0.012 0.000 2.615 212 H HA 0.457 5.010 4.556 -0.005 0.000 0.363 212 H C -1.200 174.114 175.328 -0.023 0.000 1.148 212 H CA -0.709 55.328 56.048 -0.018 0.000 1.401 212 H CB 1.078 30.827 29.762 -0.022 0.000 1.461 212 H HN 0.002 nan 8.280 nan 0.000 0.588 213 P HA -0.044 nan 4.420 nan 0.000 0.236 213 P C 0.382 177.604 177.300 -0.130 0.000 1.172 213 P CA 1.077 63.990 63.100 -0.311 0.000 0.759 213 P CB 0.234 31.707 31.700 -0.378 0.000 0.843 214 L N -2.851 118.405 121.223 0.056 0.000 2.672 214 L HA 0.102 4.439 4.340 -0.005 0.000 0.236 214 L C 2.058 178.933 176.870 0.008 0.000 1.092 214 L CA 0.221 55.115 54.840 0.090 0.000 0.887 214 L CB -0.422 41.762 42.059 0.208 0.000 1.168 214 L HN -0.163 nan 8.230 nan 0.000 0.502 215 S N 0.695 116.432 115.700 0.062 0.000 2.381 215 S HA -0.190 4.277 4.470 -0.005 0.000 0.230 215 S C 1.642 176.265 174.600 0.039 0.000 1.052 215 S CA 1.537 59.760 58.200 0.038 0.000 1.068 215 S CB -0.122 63.121 63.200 0.072 0.000 0.918 215 S HN 0.305 nan 8.310 nan 0.000 0.448 216 K N 0.257 120.675 120.400 0.030 0.000 2.417 216 K HA 0.334 4.651 4.320 -0.005 0.000 0.196 216 K C 1.280 177.907 176.600 0.045 0.000 1.023 216 K CA 0.152 56.470 56.287 0.052 0.000 1.122 216 K CB 0.037 32.556 32.500 0.031 0.000 0.850 216 K HN 0.432 nan 8.250 nan 0.000 0.521 217 I N -0.079 120.468 120.570 -0.039 0.000 3.523 217 I HA -0.110 4.057 4.170 -0.005 0.000 0.244 217 I C 2.028 177.956 176.117 -0.314 0.000 1.110 217 I CA 0.944 62.193 61.300 -0.086 0.000 1.517 217 I CB 0.213 38.156 38.000 -0.094 0.000 1.505 217 I HN 0.063 nan 8.210 nan 0.000 0.460 218 T N -2.862 111.409 114.554 -0.472 0.000 2.978 218 T HA 0.338 4.685 4.350 -0.005 0.000 0.248 218 T C 1.461 175.580 174.700 -0.969 0.000 1.018 218 T CA 0.645 62.276 62.100 -0.783 0.000 1.026 218 T CB 1.071 69.686 68.868 -0.421 0.000 1.032 218 T HN 0.527 nan 8.240 nan 0.000 0.485 219 G N 1.945 110.298 108.800 -0.746 0.000 2.179 219 G HA2 -0.262 3.695 3.960 -0.005 0.000 0.220 219 G HA3 -0.262 3.695 3.960 -0.005 0.000 0.220 219 G C 0.340 175.151 174.900 -0.148 0.000 0.990 219 G CA 0.244 45.064 45.100 -0.466 0.000 0.646 219 G HN 0.980 nan 8.290 nan 0.000 0.517 220 N N -0.551 118.058 118.700 -0.151 0.000 2.740 220 N HA -0.192 4.545 4.740 -0.005 0.000 0.248 220 N C 1.056 176.519 175.510 -0.079 0.000 1.062 220 N CA 1.575 54.557 53.050 -0.113 0.000 0.704 220 N CB -1.290 37.089 38.487 -0.180 0.000 0.968 220 N HN 0.615 nan 8.380 nan 0.000 0.547 221 S N -0.621 115.070 115.700 -0.014 0.000 2.603 221 S HA 0.369 4.836 4.470 -0.005 0.000 0.229 221 S C 1.431 176.050 174.600 0.032 0.000 0.972 221 S CA 0.561 58.792 58.200 0.051 0.000 0.935 221 S CB -0.295 63.030 63.200 0.208 0.000 0.769 221 S HN 1.094 nan 8.310 nan 0.000 0.536 222 G N 1.614 110.416 108.800 0.002 0.000 2.499 222 G HA2 -0.228 3.729 3.960 -0.005 0.000 0.232 222 G HA3 -0.228 3.729 3.960 -0.005 0.000 0.232 222 G C -0.412 174.513 174.900 0.042 0.000 1.251 222 G CA -0.253 44.850 45.100 0.005 0.000 0.917 222 G HN 0.388 nan 8.290 nan 0.000 0.580 223 E N 0.450 120.677 120.200 0.045 0.000 2.371 223 E HA 0.599 4.946 4.350 -0.005 0.000 0.257 223 E C 0.708 177.358 176.600 0.083 0.000 1.134 223 E CA -0.333 56.101 56.400 0.058 0.000 0.919 223 E CB 0.359 30.086 29.700 0.045 0.000 1.025 223 E HN 0.467 nan 8.360 nan 0.000 0.438 224 R N 3.403 123.951 120.500 0.080 0.000 2.565 224 R HA 0.127 4.464 4.340 -0.005 0.000 0.286 224 R C 0.254 176.586 176.300 0.053 0.000 1.256 224 R CA -0.180 55.968 56.100 0.079 0.000 1.238 224 R CB -0.134 30.206 30.300 0.068 0.000 1.153 224 R HN 0.393 nan 8.270 nan 0.000 0.553 225 L N -0.694 120.564 121.223 0.058 0.000 2.478 225 L HA 0.351 4.688 4.340 -0.005 0.000 0.223 225 L C 0.564 177.448 176.870 0.023 0.000 1.140 225 L CA 0.353 55.218 54.840 0.042 0.000 0.842 225 L CB -0.128 41.965 42.059 0.055 0.000 0.953 225 L HN 0.336 nan 8.230 nan 0.000 0.452 226 A N -0.689 122.141 122.820 0.016 0.000 2.565 226 A HA 0.686 5.003 4.320 -0.005 0.000 0.298 226 A C -0.744 176.836 177.584 -0.006 0.000 1.062 226 A CA -0.315 51.724 52.037 0.003 0.000 0.723 226 A CB 0.494 19.492 19.000 -0.003 0.000 1.282 226 A HN 0.459 nan 8.150 nan 0.000 0.400 227 c N -0.022 118.574 118.600 -0.008 0.000 3.090 227 c HA 1.054 5.621 4.570 -0.005 0.000 0.305 227 c C 0.219 174.312 174.090 0.005 0.000 1.292 227 c CA -0.059 56.260 56.329 -0.016 0.000 1.482 227 c CB 1.235 43.718 42.510 -0.045 0.000 1.897 227 c HN 2.162 nan 8.230 nan 0.000 0.469 228 G N 0.814 109.625 108.800 0.018 0.000 2.667 228 G HA2 0.669 4.626 3.960 -0.005 0.000 0.298 228 G HA3 0.669 4.626 3.960 -0.005 0.000 0.298 228 G C -1.224 173.700 174.900 0.041 0.000 1.377 228 G CA -0.819 44.301 45.100 0.034 0.000 0.964 228 G HN 0.971 nan 8.290 nan 0.000 0.493 229 I N 2.127 122.718 120.570 0.034 0.000 2.379 229 I HA 0.165 4.333 4.170 -0.005 0.000 0.290 229 I C 0.335 176.471 176.117 0.032 0.000 1.063 229 I CA -0.258 61.058 61.300 0.027 0.000 1.351 229 I CB 0.934 38.947 38.000 0.022 0.000 1.410 229 I HN 0.211 nan 8.210 nan 0.000 0.505 230 I N 6.416 126.990 120.570 0.007 0.000 2.587 230 I HA 0.169 4.337 4.170 -0.005 0.000 0.284 230 I C 0.729 176.830 176.117 -0.026 0.000 1.134 230 I CA 0.353 61.645 61.300 -0.013 0.000 1.410 230 I CB 0.356 38.227 38.000 -0.215 0.000 1.392 230 I HN 0.667 nan 8.210 nan 0.000 0.545 231 A N 7.310 130.140 122.820 0.017 0.000 2.354 231 A HA 0.677 4.994 4.320 -0.005 0.000 0.321 231 A C -0.188 177.409 177.584 0.021 0.000 1.125 231 A CA -0.887 51.157 52.037 0.013 0.000 0.799 231 A CB 1.019 20.033 19.000 0.023 0.000 1.293 231 A HN 0.693 nan 8.150 nan 0.000 0.452 232 R N 0.726 121.238 120.500 0.020 0.000 2.489 232 R HA 0.388 4.726 4.340 -0.005 0.000 0.287 232 R C 0.096 176.421 176.300 0.041 0.000 1.053 232 R CA 0.247 56.367 56.100 0.034 0.000 1.036 232 R CB 0.795 31.116 30.300 0.035 0.000 0.966 232 R HN 0.637 nan 8.270 nan 0.000 0.432 233 S N 0.773 116.505 115.700 0.053 0.000 2.715 233 S HA 0.570 5.037 4.470 -0.005 0.000 0.307 233 S C 0.627 175.260 174.600 0.055 0.000 1.119 233 S CA -0.163 58.063 58.200 0.042 0.000 0.937 233 S CB 1.815 65.036 63.200 0.035 0.000 1.150 233 S HN 0.638 nan 8.310 nan 0.000 0.521 234 A N 0.911 123.752 122.820 0.036 0.000 1.911 234 A HA 0.596 4.913 4.320 -0.005 0.000 0.212 234 A C 1.181 178.815 177.584 0.085 0.000 1.189 234 A CA 0.807 52.886 52.037 0.069 0.000 0.639 234 A CB -1.184 17.843 19.000 0.045 0.000 0.839 234 A HN 2.132 nan 8.150 nan 0.000 0.449 235 G N -0.853 107.885 108.800 -0.104 0.000 3.209 235 G HA2 -0.014 3.944 3.960 -0.005 0.000 0.686 235 G HA3 -0.014 3.944 3.960 -0.005 0.000 0.686 235 G C -0.620 173.736 174.900 -0.905 0.000 1.065 235 G CA -0.410 44.395 45.100 -0.491 0.000 0.812 235 G HN 0.648 nan 8.290 nan 0.000 0.573 236 L N 2.273 122.981 121.223 -0.858 0.000 2.295 236 L HA 0.584 4.921 4.340 -0.005 0.000 0.288 236 L C 0.356 176.797 176.870 -0.715 0.000 1.079 236 L CA -0.249 54.244 54.840 -0.579 0.000 0.830 236 L CB -0.124 41.749 42.059 -0.311 0.000 1.200 236 L HN 0.430 nan 8.230 nan 0.000 0.438 237 F N 0.000 119.951 119.950 0.002 0.000 2.286 237 F HA 0.000 4.524 4.527 -0.005 0.000 0.279 237 F CA 0.000 58.002 58.000 0.003 0.000 1.383 237 F CB 0.000 39.005 39.000 0.008 0.000 1.145 237 F HN 0.000 nan 8.300 nan 0.000 0.574