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 1gz0_1_G DATA FIRST_RESID 78 DATA SEQUENCE RQYQENDLPD LIASLDQPFL LILDGVTDPH NLGACLRSAD AAGVHAVIVP DATA SEQUENCE KDRSAQLNAT AKKVACGAAE SVPLIRVTNL ARTXRXLQEE NIWIVGTAGE DATA SEQUENCE ADHTLYQSKX TGRLALVXGA EGEGXRRLTR EHCDELISIP XAGSVSSLNV DATA SEQUENCE SVATGICLFE AVRQRS 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 78 R HA 0.000 nan 4.340 nan 0.000 0.208 78 R C 0.000 176.219 176.300 -0.136 0.000 0.893 78 R CA 0.000 55.993 56.100 -0.178 0.000 0.921 78 R CB 0.000 30.035 30.300 -0.442 0.000 0.687 79 Q N 2.937 122.652 119.800 -0.141 0.000 2.569 79 Q HA 0.310 4.650 4.340 0.000 0.000 0.226 79 Q C -1.439 174.535 176.000 -0.043 0.000 1.136 79 Q CA -0.294 55.495 55.803 -0.024 0.000 0.947 79 Q CB 0.424 29.155 28.738 -0.011 0.000 1.218 79 Q HN 0.343 nan 8.270 nan 0.000 0.547 80 Y N 0.987 121.286 120.300 -0.001 0.000 2.610 80 Y HA 0.126 4.676 4.550 0.000 0.000 0.332 80 Y C 0.815 176.714 175.900 -0.002 0.000 1.201 80 Y CA 0.252 58.351 58.100 -0.001 0.000 1.465 80 Y CB 0.446 38.907 38.460 0.001 0.000 1.283 80 Y HN 0.415 nan 8.280 nan 0.000 0.563 81 Q N 1.157 121.036 119.800 0.132 0.000 2.195 81 Q HA 0.176 4.516 4.340 0.000 0.000 0.250 81 Q C 1.277 177.328 176.000 0.084 0.000 0.988 81 Q CA -0.435 55.415 55.803 0.078 0.000 0.911 81 Q CB 1.130 29.889 28.738 0.036 0.000 1.258 81 Q HN 0.722 nan 8.270 nan 0.000 0.475 82 E N 0.629 120.860 120.200 0.051 0.000 2.118 82 E HA -0.308 4.042 4.350 0.000 0.000 0.195 82 E C 0.625 177.250 176.600 0.043 0.000 0.992 82 E CA 1.603 58.027 56.400 0.040 0.000 0.804 82 E CB 0.098 29.811 29.700 0.021 0.000 0.741 82 E HN 0.613 nan 8.360 nan 0.000 0.458 83 N N 1.005 119.728 118.700 0.039 0.000 2.149 83 N HA -0.145 4.595 4.740 0.000 0.000 0.188 83 N C 1.084 176.622 175.510 0.048 0.000 1.019 83 N CA 1.570 54.640 53.050 0.033 0.000 0.857 83 N CB -0.086 38.415 38.487 0.023 0.000 0.997 83 N HN 0.275 nan 8.380 nan 0.000 0.426 84 D N -0.253 120.192 120.400 0.076 0.000 2.317 84 D HA -0.060 4.580 4.640 0.000 0.000 0.211 84 D C 1.856 178.230 176.300 0.122 0.000 0.966 84 D CA 0.065 54.131 54.000 0.110 0.000 0.876 84 D CB -0.106 40.796 40.800 0.170 0.000 0.927 84 D HN 0.143 nan 8.370 nan 0.000 0.519 85 L N 1.992 123.270 121.223 0.092 0.000 2.010 85 L HA -0.178 4.162 4.340 0.000 0.000 0.219 85 L C -0.674 176.217 176.870 0.036 0.000 1.077 85 L CA 2.230 57.101 54.840 0.051 0.000 0.773 85 L CB -1.441 40.635 42.059 0.028 0.000 0.892 85 L HN 0.054 nan 8.230 nan 0.000 0.436 86 P HA -0.161 nan 4.420 nan 0.000 0.218 86 P C 0.643 177.960 177.300 0.028 0.000 1.148 86 P CA 1.950 65.067 63.100 0.027 0.000 0.822 86 P CB -0.066 31.649 31.700 0.025 0.000 0.784 87 D N -0.130 120.294 120.400 0.041 0.000 2.120 87 D HA -0.083 4.557 4.640 0.000 0.000 0.202 87 D C 2.027 178.352 176.300 0.042 0.000 0.972 87 D CA 0.405 54.430 54.000 0.042 0.000 0.837 87 D CB -1.121 39.710 40.800 0.052 0.000 0.989 87 D HN 0.020 nan 8.370 nan 0.000 0.469 88 L N 0.895 122.156 121.223 0.063 0.000 2.043 88 L HA -0.167 4.173 4.340 0.000 0.000 0.212 88 L C 1.808 178.664 176.870 -0.024 0.000 1.075 88 L CA 1.585 56.444 54.840 0.031 0.000 0.752 88 L CB -0.439 41.605 42.059 -0.025 0.000 0.891 88 L HN 0.102 nan 8.230 nan 0.000 0.432 89 I N -0.491 120.071 120.570 -0.014 0.000 2.179 89 I HA -0.296 3.875 4.170 0.000 0.000 0.242 89 I C 2.624 178.729 176.117 -0.020 0.000 1.088 89 I CA 1.223 62.512 61.300 -0.019 0.000 1.357 89 I CB -0.714 37.289 38.000 0.004 0.000 1.051 89 I HN 0.391 nan 8.210 nan 0.000 0.409 90 A N -0.102 122.715 122.820 -0.004 0.000 1.940 90 A HA -0.261 4.059 4.320 0.000 0.000 0.219 90 A C 2.440 180.016 177.584 -0.014 0.000 1.176 90 A CA 2.183 54.218 52.037 -0.003 0.000 0.631 90 A CB -0.837 18.167 19.000 0.007 0.000 0.814 90 A HN 0.427 nan 8.150 nan 0.000 0.446 91 S N -1.463 114.228 115.700 -0.016 0.000 2.500 91 S HA 0.035 4.505 4.470 0.000 0.000 0.239 91 S C 0.270 174.832 174.600 -0.063 0.000 0.989 91 S CA 0.265 58.451 58.200 -0.024 0.000 0.951 91 S CB -0.571 62.627 63.200 -0.004 0.000 0.759 91 S HN 0.179 nan 8.310 nan 0.000 0.523 92 L N 3.113 124.282 121.223 -0.090 0.000 2.282 92 L HA 0.376 4.716 4.340 0.000 0.000 0.288 92 L C 1.209 178.025 176.870 -0.090 0.000 1.033 92 L CA -0.355 54.392 54.840 -0.155 0.000 0.807 92 L CB 1.511 43.423 42.059 -0.244 0.000 1.209 92 L HN 0.223 nan 8.230 nan 0.000 0.423 93 D N 2.156 122.506 120.400 -0.084 0.000 2.097 93 D HA -0.211 4.429 4.640 0.000 0.000 0.195 93 D C 0.464 176.755 176.300 -0.014 0.000 0.989 93 D CA 0.936 54.915 54.000 -0.035 0.000 0.827 93 D CB 0.407 41.193 40.800 -0.022 0.000 0.966 93 D HN 0.528 nan 8.370 nan 0.000 0.456 94 Q N 0.811 120.610 119.800 -0.001 0.000 3.255 94 Q HA 0.276 4.616 4.340 0.000 0.000 0.231 94 Q C -2.800 173.276 176.000 0.127 0.000 0.935 94 Q CA -1.723 54.108 55.803 0.046 0.000 0.714 94 Q CB 2.069 30.832 28.738 0.042 0.000 1.345 94 Q HN -0.152 nan 8.270 nan 0.000 0.463 95 P HA -0.099 nan 4.420 nan 0.000 0.261 95 P C -1.295 176.225 177.300 0.366 0.000 1.165 95 P CA 0.455 63.677 63.100 0.204 0.000 0.759 95 P CB 0.208 31.977 31.700 0.115 0.000 0.772 96 F N 5.553 125.691 119.950 0.314 0.000 2.691 96 F HA 0.389 4.916 4.527 0.000 0.000 0.371 96 F C -1.380 174.440 175.800 0.032 0.000 1.159 96 F CA -1.428 56.621 58.000 0.081 0.000 1.174 96 F CB 0.056 38.994 39.000 -0.103 0.000 1.419 96 F HN 0.026 nan 8.300 nan 0.000 0.514 97 L N 4.699 126.053 121.223 0.218 0.000 2.334 97 L HA 0.633 4.973 4.340 0.000 0.000 0.272 97 L C -1.111 175.740 176.870 -0.031 0.000 1.020 97 L CA -1.414 53.438 54.840 0.020 0.000 0.812 97 L CB 2.092 44.182 42.059 0.051 0.000 1.264 97 L HN 0.396 nan 8.230 nan 0.000 0.439 98 L N 3.096 124.259 121.223 -0.100 0.000 2.319 98 L HA 0.568 4.908 4.340 0.000 0.000 0.281 98 L C -0.760 176.081 176.870 -0.048 0.000 1.005 98 L CA 0.020 54.812 54.840 -0.081 0.000 0.828 98 L CB 1.217 43.197 42.059 -0.132 0.000 1.227 98 L HN 0.418 nan 8.230 nan 0.000 0.415 99 I N 6.349 126.903 120.570 -0.026 0.000 2.339 99 I HA 0.322 4.492 4.170 0.000 0.000 0.290 99 I C -0.732 175.371 176.117 -0.023 0.000 0.994 99 I CA -0.517 60.768 61.300 -0.024 0.000 1.191 99 I CB 1.343 39.331 38.000 -0.019 0.000 1.343 99 I HN 0.450 nan 8.210 nan 0.000 0.458 100 L N 5.794 127.003 121.223 -0.024 0.000 2.276 100 L HA 0.286 4.626 4.340 0.000 0.000 0.286 100 L C -0.210 176.649 176.870 -0.019 0.000 1.024 100 L CA -0.476 54.352 54.840 -0.019 0.000 0.826 100 L CB 1.100 43.148 42.059 -0.017 0.000 1.211 100 L HN 0.526 nan 8.230 nan 0.000 0.422 101 D N 3.785 124.174 120.400 -0.019 0.000 2.558 101 D HA 0.315 4.955 4.640 0.000 0.000 0.221 101 D C 0.989 177.279 176.300 -0.016 0.000 1.143 101 D CA 0.339 54.327 54.000 -0.020 0.000 1.010 101 D CB 0.178 40.965 40.800 -0.022 0.000 1.068 101 D HN 0.746 nan 8.370 nan 0.000 0.511 102 G N 2.180 110.972 108.800 -0.014 0.000 2.303 102 G HA2 -0.197 3.763 3.960 0.000 0.000 0.260 102 G HA3 -0.197 3.763 3.960 0.000 0.000 0.260 102 G C 0.082 174.978 174.900 -0.007 0.000 1.106 102 G CA -0.121 44.973 45.100 -0.011 0.000 0.900 102 G HN 0.436 nan 8.290 nan 0.000 0.495 103 V N 0.763 120.674 119.914 -0.005 0.000 2.439 103 V HA 0.325 4.445 4.120 0.000 0.000 0.271 103 V C 1.666 177.762 176.094 0.003 0.000 1.040 103 V CA 1.009 63.309 62.300 0.001 0.000 1.002 103 V CB 1.135 32.960 31.823 0.003 0.000 1.000 103 V HN 0.491 nan 8.190 nan 0.000 0.477 104 T N 2.290 116.847 114.554 0.005 0.000 3.009 104 T HA -0.020 4.330 4.350 0.000 0.000 0.258 104 T C 0.728 175.435 174.700 0.012 0.000 1.063 104 T CA 0.504 62.608 62.100 0.006 0.000 1.139 104 T CB -0.058 68.812 68.868 0.003 0.000 0.890 104 T HN 0.726 nan 8.240 nan 0.000 0.471 105 D N 1.034 121.445 120.400 0.020 0.000 2.277 105 D HA 0.183 4.823 4.640 0.000 0.000 0.249 105 D C -1.840 174.490 176.300 0.050 0.000 1.134 105 D CA -2.484 51.537 54.000 0.034 0.000 0.863 105 D CB 1.824 42.646 40.800 0.036 0.000 1.143 105 D HN -0.060 nan 8.370 nan 0.000 0.458 106 P HA -0.190 nan 4.420 nan 0.000 0.216 106 P C 1.316 178.651 177.300 0.058 0.000 1.153 106 P CA 1.084 64.209 63.100 0.041 0.000 0.858 106 P CB 0.047 31.768 31.700 0.035 0.000 0.789 107 H N -0.257 118.810 119.070 -0.005 0.000 2.290 107 H HA -0.123 4.433 4.556 0.000 0.000 0.298 107 H C 1.668 176.993 175.328 -0.006 0.000 1.087 107 H CA 1.722 57.767 56.048 -0.005 0.000 1.291 107 H CB -0.566 29.193 29.762 -0.005 0.000 1.369 107 H HN 0.020 nan 8.280 nan 0.000 0.492 108 N N 0.887 119.706 118.700 0.199 0.000 2.223 108 N HA -0.130 4.610 4.740 0.000 0.000 0.185 108 N C 2.230 177.768 175.510 0.046 0.000 1.016 108 N CA 0.797 53.920 53.050 0.121 0.000 0.863 108 N CB -0.417 38.115 38.487 0.077 0.000 0.983 108 N HN 0.313 nan 8.380 nan 0.000 0.429 109 L N 1.026 122.265 121.223 0.026 0.000 2.046 109 L HA 0.023 4.363 4.340 0.000 0.000 0.208 109 L C 2.061 178.919 176.870 -0.019 0.000 1.077 109 L CA 1.881 56.722 54.840 0.001 0.000 0.747 109 L CB -1.174 40.884 42.059 -0.001 0.000 0.896 109 L HN 0.095 nan 8.230 nan 0.000 0.432 110 G N -0.964 107.811 108.800 -0.042 0.000 2.418 110 G HA2 -0.230 3.730 3.960 0.000 0.000 0.217 110 G HA3 -0.230 3.730 3.960 0.000 0.000 0.217 110 G C 1.597 176.455 174.900 -0.071 0.000 1.158 110 G CA 0.830 45.886 45.100 -0.073 0.000 0.771 110 G HN 0.665 nan 8.290 nan 0.000 0.545 111 A N -0.134 122.644 122.820 -0.069 0.000 1.933 111 A HA -0.058 4.262 4.320 0.000 0.000 0.218 111 A C 2.551 180.130 177.584 -0.009 0.000 1.175 111 A CA 1.753 53.769 52.037 -0.034 0.000 0.628 111 A CB -0.906 18.104 19.000 0.016 0.000 0.814 111 A HN 0.423 nan 8.150 nan 0.000 0.444 112 C N -0.959 118.339 119.300 -0.005 0.000 2.440 112 C HA -0.001 4.459 4.460 0.000 0.000 0.278 112 C C 2.603 177.581 174.990 -0.019 0.000 1.295 112 C CA 0.833 59.848 59.018 -0.004 0.000 1.738 112 C CB -1.472 26.265 27.740 -0.006 0.000 1.987 112 C HN 0.637 nan 8.230 nan 0.000 0.492 113 L N 0.446 121.651 121.223 -0.029 0.000 2.012 113 L HA -0.191 4.149 4.340 0.000 0.000 0.210 113 L C 2.889 179.741 176.870 -0.031 0.000 1.073 113 L CA 1.634 56.451 54.840 -0.038 0.000 0.748 113 L CB -0.652 41.385 42.059 -0.036 0.000 0.891 113 L HN 0.340 nan 8.230 nan 0.000 0.431 114 R N -0.523 119.964 120.500 -0.022 0.000 2.105 114 R HA -0.170 4.170 4.340 0.000 0.000 0.239 114 R C 2.295 178.605 176.300 0.017 0.000 1.135 114 R CA 1.866 57.960 56.100 -0.009 0.000 0.967 114 R CB -0.042 30.248 30.300 -0.016 0.000 0.861 114 R HN 0.246 nan 8.270 nan 0.000 0.442 115 S N -0.044 115.672 115.700 0.027 0.000 2.395 115 S HA 0.026 4.496 4.470 0.000 0.000 0.225 115 S C 1.877 176.516 174.600 0.066 0.000 1.027 115 S CA 0.691 58.945 58.200 0.091 0.000 0.965 115 S CB 0.086 63.342 63.200 0.094 0.000 0.812 115 S HN 0.539 nan 8.310 nan 0.000 0.482 116 A N 2.254 125.057 122.820 -0.028 0.000 1.873 116 A HA -0.245 4.075 4.320 0.000 0.000 0.218 116 A C 1.962 179.456 177.584 -0.151 0.000 1.193 116 A CA 1.980 53.935 52.037 -0.136 0.000 0.629 116 A CB -0.984 17.933 19.000 -0.139 0.000 0.826 116 A HN 0.576 nan 8.150 nan 0.000 0.447 117 D N -0.054 120.298 120.400 -0.080 0.000 2.087 117 D HA -0.158 4.482 4.640 0.000 0.000 0.192 117 D C 2.162 178.448 176.300 -0.025 0.000 0.993 117 D CA 1.805 55.768 54.000 -0.060 0.000 0.828 117 D CB -0.213 40.572 40.800 -0.025 0.000 0.968 117 D HN 0.320 nan 8.370 nan 0.000 0.448 118 A N 0.877 123.726 122.820 0.049 0.000 1.997 118 A HA -0.115 4.205 4.320 0.000 0.000 0.221 118 A C 2.297 179.959 177.584 0.131 0.000 1.172 118 A CA 2.513 54.636 52.037 0.143 0.000 0.645 118 A CB -0.687 18.460 19.000 0.244 0.000 0.813 118 A HN 0.411 nan 8.150 nan 0.000 0.454 119 A N -2.396 120.413 122.820 -0.019 0.000 2.178 119 A HA 0.424 4.744 4.320 0.000 0.000 0.211 119 A C 1.733 179.230 177.584 -0.145 0.000 1.157 119 A CA 1.211 53.064 52.037 -0.306 0.000 0.780 119 A CB -0.630 18.108 19.000 -0.436 0.000 0.828 119 A HN 1.958 nan 8.150 nan 0.000 0.476 120 G N -1.284 107.416 108.800 -0.167 0.000 2.131 120 G HA2 -0.145 3.815 3.960 0.000 0.000 0.201 120 G HA3 -0.145 3.815 3.960 0.000 0.000 0.201 120 G C 0.041 174.690 174.900 -0.418 0.000 1.000 120 G CA -0.065 44.942 45.100 -0.154 0.000 0.680 120 G HN 0.690 nan 8.290 nan 0.000 0.514 121 V N 0.654 120.180 119.914 -0.646 0.000 2.572 121 V HA 0.255 4.375 4.120 0.000 0.000 0.291 121 V C 1.680 177.473 176.094 -0.501 0.000 1.039 121 V CA 0.720 62.498 62.300 -0.870 0.000 1.055 121 V CB 0.817 32.191 31.823 -0.748 0.000 0.969 121 V HN 0.511 nan 8.190 nan 0.000 0.482 122 H N 2.691 121.653 119.070 -0.180 0.000 2.436 122 H HA 0.487 5.043 4.556 0.000 0.000 0.294 122 H C 0.699 175.931 175.328 -0.160 0.000 1.048 122 H CA 0.847 56.825 56.048 -0.116 0.000 1.353 122 H CB 0.340 30.068 29.762 -0.057 0.000 1.414 122 H HN 0.746 nan 8.280 nan 0.000 0.536 123 A N 0.263 123.039 122.820 -0.074 0.000 2.589 123 A HA 0.527 4.847 4.320 0.000 0.000 0.296 123 A C -1.618 175.900 177.584 -0.110 0.000 1.062 123 A CA -0.636 51.334 52.037 -0.112 0.000 0.686 123 A CB 1.307 20.231 19.000 -0.127 0.000 1.282 123 A HN -0.009 nan 8.150 nan 0.000 0.404 124 V N 2.619 122.474 119.914 -0.098 0.000 2.409 124 V HA 0.478 4.598 4.120 0.000 0.000 0.291 124 V C -0.444 175.617 176.094 -0.055 0.000 1.020 124 V CA -0.148 62.105 62.300 -0.077 0.000 0.848 124 V CB 1.205 32.985 31.823 -0.072 0.000 0.990 124 V HN 0.699 nan 8.190 nan 0.000 0.430 125 I N 5.818 126.362 120.570 -0.044 0.000 2.441 125 I HA 0.731 4.901 4.170 0.000 0.000 0.295 125 I C -0.449 175.652 176.117 -0.026 0.000 0.994 125 I CA -0.793 60.488 61.300 -0.031 0.000 1.144 125 I CB 2.057 40.041 38.000 -0.027 0.000 1.314 125 I HN 0.533 nan 8.210 nan 0.000 0.445 126 V N 4.059 123.961 119.914 -0.021 0.000 3.049 126 V HA 0.692 4.812 4.120 0.000 0.000 0.309 126 V C -2.880 173.203 176.094 -0.018 0.000 1.148 126 V CA -2.114 60.175 62.300 -0.019 0.000 0.990 126 V CB 1.981 33.795 31.823 -0.015 0.000 1.039 126 V HN 0.478 nan 8.190 nan 0.000 0.430 127 P HA 0.344 nan 4.420 nan 0.000 0.274 127 P C -0.061 177.231 177.300 -0.013 0.000 1.237 127 P CA -0.261 62.827 63.100 -0.020 0.000 0.793 127 P CB 1.375 33.061 31.700 -0.025 0.000 0.977 128 K N 0.095 120.488 120.400 -0.011 0.000 2.057 128 K HA -0.012 4.308 4.320 0.000 0.000 0.206 128 K C 0.471 177.066 176.600 -0.007 0.000 1.050 128 K CA 1.009 57.292 56.287 -0.007 0.000 0.935 128 K CB -0.169 32.328 32.500 -0.005 0.000 0.715 128 K HN 0.541 nan 8.250 nan 0.000 0.439 129 D N 1.053 121.447 120.400 -0.009 0.000 2.390 129 D HA 0.065 4.705 4.640 0.000 0.000 0.249 129 D C 0.529 176.824 176.300 -0.008 0.000 1.144 129 D CA 0.297 54.292 54.000 -0.008 0.000 0.880 129 D CB 1.250 42.044 40.800 -0.010 0.000 1.182 129 D HN 0.133 nan 8.370 nan 0.000 0.451 130 R N 0.020 120.516 120.500 -0.006 0.000 3.769 130 R HA -0.158 4.182 4.340 0.000 0.000 0.443 130 R C 0.217 176.515 176.300 -0.004 0.000 0.647 130 R CA 0.748 56.845 56.100 -0.005 0.000 1.563 130 R CB -1.533 28.763 30.300 -0.007 0.000 2.174 130 R HN 0.352 nan 8.270 nan 0.000 0.403 131 S N 0.814 116.511 115.700 -0.005 0.000 2.562 131 S HA 0.396 4.866 4.470 0.000 0.000 0.281 131 S C 0.434 175.034 174.600 -0.000 0.000 1.333 131 S CA 0.174 58.371 58.200 -0.004 0.000 1.052 131 S CB 1.307 64.504 63.200 -0.006 0.000 0.884 131 S HN 0.417 nan 8.310 nan 0.000 0.506 132 A N 3.547 126.369 122.820 0.002 0.000 2.515 132 A HA 0.205 4.525 4.320 0.000 0.000 0.263 132 A C 0.471 178.057 177.584 0.004 0.000 1.096 132 A CA -0.202 51.839 52.037 0.006 0.000 0.769 132 A CB -0.090 18.917 19.000 0.012 0.000 1.040 132 A HN 0.762 nan 8.150 nan 0.000 0.505 133 Q N 0.790 120.592 119.800 0.004 0.000 2.479 133 Q HA 0.173 4.513 4.340 0.000 0.000 0.267 133 Q C 0.070 176.071 176.000 0.002 0.000 1.071 133 Q CA 0.467 56.272 55.803 0.003 0.000 0.935 133 Q CB 0.440 29.180 28.738 0.003 0.000 1.295 133 Q HN 0.711 nan 8.270 nan 0.000 0.476 134 L N 3.911 125.134 121.223 0.001 0.000 2.466 134 L HA 0.169 4.509 4.340 0.000 0.000 0.248 134 L C -0.392 176.477 176.870 -0.003 0.000 1.240 134 L CA -0.396 54.442 54.840 -0.003 0.000 1.180 134 L CB -0.634 41.424 42.059 -0.001 0.000 1.413 134 L HN 0.727 nan 8.230 nan 0.000 0.406 135 N N 1.203 119.902 118.700 -0.002 0.000 2.431 135 N HA 0.203 4.943 4.740 0.000 0.000 0.289 135 N C 1.103 176.609 175.510 -0.007 0.000 1.277 135 N CA 0.064 53.113 53.050 -0.002 0.000 0.972 135 N CB 0.434 38.922 38.487 0.002 0.000 1.143 135 N HN 0.168 nan 8.380 nan 0.000 0.578 136 A N -1.004 121.814 122.820 -0.005 0.000 1.940 136 A HA -0.143 4.177 4.320 0.000 0.000 0.219 136 A C 1.997 179.572 177.584 -0.015 0.000 1.176 136 A CA 2.044 54.076 52.037 -0.008 0.000 0.631 136 A CB -1.617 17.381 19.000 -0.003 0.000 0.814 136 A HN 0.777 nan 8.150 nan 0.000 0.446 137 T N 0.266 114.813 114.554 -0.011 0.000 2.674 137 T HA -0.013 4.337 4.350 0.000 0.000 0.265 137 T C 2.292 176.957 174.700 -0.058 0.000 1.039 137 T CA 1.663 63.752 62.100 -0.019 0.000 1.150 137 T CB -0.539 68.337 68.868 0.013 0.000 0.864 137 T HN 0.613 nan 8.240 nan 0.000 0.427 138 A N 1.903 124.697 122.820 -0.043 0.000 1.883 138 A HA -0.185 4.135 4.320 0.000 0.000 0.217 138 A C 2.259 179.805 177.584 -0.064 0.000 1.186 138 A CA 1.807 53.808 52.037 -0.060 0.000 0.624 138 A CB -0.531 18.452 19.000 -0.030 0.000 0.822 138 A HN 0.469 nan 8.150 nan 0.000 0.444 139 K N -0.663 119.713 120.400 -0.041 0.000 2.063 139 K HA -0.152 4.168 4.320 0.000 0.000 0.208 139 K C 2.183 178.757 176.600 -0.044 0.000 1.048 139 K CA 1.334 57.600 56.287 -0.034 0.000 0.928 139 K CB -0.133 32.355 32.500 -0.020 0.000 0.713 139 K HN 0.194 nan 8.250 nan 0.000 0.442 140 K N 0.934 121.303 120.400 -0.051 0.000 2.002 140 K HA -0.102 4.218 4.320 0.000 0.000 0.209 140 K C 2.101 178.652 176.600 -0.082 0.000 1.048 140 K CA 1.145 57.400 56.287 -0.054 0.000 0.930 140 K CB -0.425 32.047 32.500 -0.047 0.000 0.714 140 K HN -0.034 nan 8.250 nan 0.000 0.438 141 V N 1.417 121.246 119.914 -0.141 0.000 2.427 141 V HA -0.190 3.930 4.120 0.000 0.000 0.248 141 V C 2.331 178.354 176.094 -0.119 0.000 1.051 141 V CA 1.716 63.900 62.300 -0.194 0.000 1.048 141 V CB -0.811 30.769 31.823 -0.405 0.000 0.666 141 V HN 0.301 nan 8.190 nan 0.000 0.456 142 A N -1.698 121.067 122.820 -0.092 0.000 2.234 142 A HA -0.242 4.078 4.320 0.000 0.000 0.216 142 A C 1.739 179.298 177.584 -0.041 0.000 1.167 142 A CA 1.022 53.025 52.037 -0.058 0.000 0.698 142 A CB -1.216 17.757 19.000 -0.045 0.000 0.779 142 A HN 0.704 nan 8.150 nan 0.000 0.475 143 C N -2.128 117.146 119.300 -0.043 0.000 3.989 143 C HA -0.150 4.310 4.460 0.000 0.000 0.297 143 C C 1.733 176.713 174.990 -0.017 0.000 1.435 143 C CA 0.816 59.817 59.018 -0.028 0.000 2.040 143 C CB -2.301 25.424 27.740 -0.025 0.000 1.308 143 C HN 2.211 nan 8.230 nan 0.000 0.704 144 G N -1.882 106.908 108.800 -0.016 0.000 2.179 144 G HA2 0.078 4.038 3.960 0.000 0.000 0.220 144 G HA3 0.078 4.038 3.960 0.000 0.000 0.220 144 G C 0.806 175.702 174.900 -0.007 0.000 0.990 144 G CA 1.025 46.120 45.100 -0.009 0.000 0.646 144 G HN 1.844 nan 8.290 nan 0.000 0.517 145 A N 0.519 123.331 122.820 -0.014 0.000 1.930 145 A HA 0.615 4.935 4.320 0.000 0.000 0.215 145 A C 2.689 180.266 177.584 -0.013 0.000 1.176 145 A CA 1.983 54.011 52.037 -0.015 0.000 0.632 145 A CB -0.656 18.331 19.000 -0.022 0.000 0.819 145 A HN 1.713 nan 8.150 nan 0.000 0.445 146 A N -0.191 122.621 122.820 -0.013 0.000 2.186 146 A HA -0.112 4.208 4.320 0.000 0.000 0.219 146 A C 1.744 179.331 177.584 0.006 0.000 1.159 146 A CA 1.943 53.976 52.037 -0.007 0.000 0.680 146 A CB -0.314 18.680 19.000 -0.009 0.000 0.787 146 A HN 0.547 nan 8.150 nan 0.000 0.467 147 E N -0.430 119.774 120.200 0.006 0.000 2.127 147 E HA -0.036 4.314 4.350 0.000 0.000 0.191 147 E C 2.401 179.016 176.600 0.024 0.000 0.964 147 E CA 1.147 57.557 56.400 0.016 0.000 0.832 147 E CB -0.103 29.604 29.700 0.012 0.000 0.790 147 E HN 0.706 nan 8.360 nan 0.000 0.465 148 S N -0.154 115.555 115.700 0.015 0.000 2.356 148 S HA 0.046 4.516 4.470 0.000 0.000 0.219 148 S C 1.056 175.664 174.600 0.013 0.000 1.036 148 S CA -0.090 58.121 58.200 0.018 0.000 0.965 148 S CB -0.219 62.987 63.200 0.009 0.000 0.864 148 S HN -0.023 nan 8.310 nan 0.000 0.471 149 V N 5.513 125.421 119.914 -0.009 0.000 2.432 149 V HA 0.366 4.486 4.120 0.000 0.000 0.271 149 V C -2.223 173.855 176.094 -0.026 0.000 1.046 149 V CA -1.937 60.342 62.300 -0.035 0.000 0.945 149 V CB 0.761 32.547 31.823 -0.062 0.000 0.992 149 V HN 0.400 nan 8.190 nan 0.000 0.471 150 P HA 0.238 nan 4.420 nan 0.000 0.282 150 P C -0.861 176.407 177.300 -0.052 0.000 1.262 150 P CA -0.367 62.709 63.100 -0.039 0.000 0.773 150 P CB 1.431 33.009 31.700 -0.204 0.000 0.879 151 L N 5.368 126.588 121.223 -0.005 0.000 2.280 151 L HA 0.459 4.799 4.340 0.000 0.000 0.287 151 L C -0.575 176.301 176.870 0.010 0.000 1.023 151 L CA -0.510 54.323 54.840 -0.012 0.000 0.819 151 L CB 0.445 42.501 42.059 -0.005 0.000 1.212 151 L HN 0.247 nan 8.230 nan 0.000 0.420 152 I N 5.241 125.808 120.570 -0.005 0.000 2.378 152 I HA 0.449 4.619 4.170 0.000 0.000 0.291 152 I C 0.012 176.133 176.117 0.007 0.000 0.992 152 I CA -0.621 60.688 61.300 0.015 0.000 1.154 152 I CB 1.267 39.270 38.000 0.006 0.000 1.315 152 I HN 0.522 nan 8.210 nan 0.000 0.448 153 R N 4.664 125.173 120.500 0.014 0.000 2.357 153 R HA 0.654 4.994 4.340 0.000 0.000 0.296 153 R C -0.942 175.361 176.300 0.004 0.000 1.052 153 R CA -0.654 55.449 56.100 0.005 0.000 0.988 153 R CB 1.901 32.205 30.300 0.006 0.000 1.025 153 R HN 0.337 nan 8.270 nan 0.000 0.469 154 V N 2.076 121.987 119.914 -0.005 0.000 2.680 154 V HA 0.120 4.240 4.120 0.000 0.000 0.309 154 V C 0.821 176.907 176.094 -0.013 0.000 1.052 154 V CA -0.342 61.953 62.300 -0.009 0.000 0.908 154 V CB 2.197 34.011 31.823 -0.016 0.000 1.001 154 V HN 0.900 nan 8.190 nan 0.000 0.431 155 T N 2.201 116.748 114.554 -0.012 0.000 2.732 155 T HA -0.050 4.300 4.350 0.000 0.000 0.261 155 T C 0.863 175.549 174.700 -0.024 0.000 1.040 155 T CA 1.186 63.277 62.100 -0.014 0.000 1.145 155 T CB -0.103 68.758 68.868 -0.010 0.000 0.866 155 T HN 0.556 nan 8.240 nan 0.000 0.427 156 N N 1.115 119.796 118.700 -0.031 0.000 2.623 156 N HA 0.143 4.883 4.740 0.000 0.000 0.256 156 N C 0.523 175.993 175.510 -0.067 0.000 1.045 156 N CA -0.234 52.788 53.050 -0.048 0.000 0.863 156 N CB 1.370 39.829 38.487 -0.046 0.000 1.182 156 N HN 0.006 nan 8.380 nan 0.000 0.523 157 L N 4.609 125.789 121.223 -0.072 0.000 2.089 157 L HA -0.148 4.192 4.340 0.000 0.000 0.213 157 L C 2.003 178.792 176.870 -0.135 0.000 1.079 157 L CA 2.379 57.169 54.840 -0.084 0.000 0.758 157 L CB -0.546 41.468 42.059 -0.075 0.000 0.891 157 L HN 0.627 nan 8.230 nan 0.000 0.433 158 A N -0.613 122.079 122.820 -0.213 0.000 1.898 158 A HA -0.209 4.112 4.320 0.000 0.000 0.216 158 A C 2.543 179.980 177.584 -0.246 0.000 1.181 158 A CA 1.548 53.337 52.037 -0.414 0.000 0.620 158 A CB -0.654 17.961 19.000 -0.642 0.000 0.819 158 A HN 0.509 nan 8.150 nan 0.000 0.442 159 R N -0.243 120.176 120.500 -0.136 0.000 2.081 159 R HA -0.081 4.260 4.340 0.000 0.000 0.235 159 R C 0.639 176.916 176.300 -0.038 0.000 1.131 159 R CA 1.613 57.677 56.100 -0.059 0.000 0.960 159 R CB -0.738 29.539 30.300 -0.037 0.000 0.856 159 R HN 0.454 nan 8.270 nan 0.000 0.436 165 Q N 0.842 120.671 119.800 0.048 0.000 2.137 165 Q HA -0.123 4.217 4.340 0.000 0.000 0.198 165 Q C 1.498 177.534 176.000 0.060 0.000 0.960 165 Q CA 1.362 57.202 55.803 0.060 0.000 0.847 165 Q CB 0.234 29.000 28.738 0.048 0.000 0.915 165 Q HN 0.340 nan 8.270 nan 0.000 0.448 166 E N 0.603 120.831 120.200 0.048 0.000 2.401 166 E HA -0.179 4.171 4.350 0.000 0.000 0.199 166 E C 0.500 177.125 176.600 0.040 0.000 1.023 166 E CA 0.614 57.039 56.400 0.041 0.000 0.859 166 E CB 0.338 30.059 29.700 0.034 0.000 0.780 166 E HN 0.090 nan 8.360 nan 0.000 0.523 167 E N 0.001 120.228 120.200 0.045 0.000 2.558 167 E HA 0.110 4.460 4.350 0.000 0.000 0.205 167 E C -0.606 176.026 176.600 0.054 0.000 1.006 167 E CA -0.192 56.233 56.400 0.042 0.000 0.961 167 E CB 0.033 29.754 29.700 0.036 0.000 1.044 167 E HN 0.179 nan 8.360 nan 0.000 0.465 168 N N 0.307 119.048 118.700 0.068 0.000 2.740 168 N HA -0.195 4.545 4.740 0.000 0.000 0.248 168 N C -1.134 174.448 175.510 0.120 0.000 1.062 168 N CA 0.405 53.510 53.050 0.092 0.000 0.704 168 N CB -0.945 37.583 38.487 0.068 0.000 0.968 168 N HN 0.221 nan 8.380 nan 0.000 0.547 169 I N 0.044 120.690 120.570 0.127 0.000 2.336 169 I HA 0.170 4.340 4.170 0.000 0.000 0.292 169 I C 0.431 176.681 176.117 0.222 0.000 0.991 169 I CA -0.670 60.723 61.300 0.154 0.000 1.227 169 I CB 0.781 38.848 38.000 0.111 0.000 1.366 169 I HN 0.176 nan 8.210 nan 0.000 0.466 170 W N 8.143 129.460 121.300 0.029 0.000 2.356 170 W HA 0.364 5.025 4.660 0.000 0.000 0.311 170 W C -0.978 175.564 176.519 0.038 0.000 1.328 170 W CA -0.496 56.866 57.345 0.029 0.000 1.251 170 W CB 0.734 30.206 29.460 0.021 0.000 1.280 170 W HN 0.365 nan 8.180 nan 0.000 0.524 171 I N 7.407 127.802 120.570 -0.291 0.000 2.307 171 I HA 0.116 4.286 4.170 0.000 0.000 0.289 171 I C -0.258 175.640 176.117 -0.366 0.000 1.021 171 I CA -0.721 60.440 61.300 -0.233 0.000 1.224 171 I CB 1.101 39.001 38.000 -0.168 0.000 1.376 171 I HN -0.070 nan 8.210 nan 0.000 0.470 172 V N 5.692 125.505 119.914 -0.168 0.000 2.370 172 V HA 0.602 4.722 4.120 0.000 0.000 0.283 172 V C 0.576 176.628 176.094 -0.070 0.000 1.023 172 V CA -0.456 61.778 62.300 -0.111 0.000 0.857 172 V CB 1.401 33.244 31.823 0.034 0.000 0.985 172 V HN 0.872 nan 8.190 nan 0.000 0.443 173 G N 2.340 111.087 108.800 -0.089 0.000 2.461 173 G HA2 0.551 4.511 3.960 0.000 0.000 0.323 173 G HA3 0.551 4.511 3.960 0.000 0.000 0.323 173 G C -0.342 174.515 174.900 -0.070 0.000 1.229 173 G CA -0.447 44.614 45.100 -0.066 0.000 0.941 173 G HN 0.552 nan 8.290 nan 0.000 0.477 174 T N 1.086 115.607 114.554 -0.055 0.000 2.737 174 T HA 0.600 4.950 4.350 0.000 0.000 0.296 174 T C 0.257 174.923 174.700 -0.057 0.000 0.922 174 T CA 0.256 62.319 62.100 -0.062 0.000 1.079 174 T CB 1.090 69.931 68.868 -0.045 0.000 0.892 174 T HN 1.023 nan 8.240 nan 0.000 0.514 175 A N 2.284 125.062 122.820 -0.069 0.000 2.594 175 A HA 0.771 5.091 4.320 0.000 0.000 0.295 175 A C 1.150 178.700 177.584 -0.056 0.000 1.071 175 A CA -0.459 51.545 52.037 -0.054 0.000 0.685 175 A CB 1.010 19.981 19.000 -0.048 0.000 1.285 175 A HN 0.741 nan 8.150 nan 0.000 0.405 176 G N -0.109 108.668 108.800 -0.039 0.000 2.422 176 G HA2 -0.041 3.919 3.960 0.000 0.000 0.218 176 G HA3 -0.041 3.919 3.960 0.000 0.000 0.218 176 G C 0.613 175.495 174.900 -0.031 0.000 1.140 176 G CA 1.335 46.415 45.100 -0.033 0.000 0.775 176 G HN 0.779 nan 8.290 nan 0.000 0.545 177 E N 0.824 121.007 120.200 -0.028 0.000 2.463 177 E HA 0.236 4.586 4.350 0.000 0.000 0.201 177 E C 1.511 178.097 176.600 -0.024 0.000 1.045 177 E CA 0.363 56.750 56.400 -0.021 0.000 0.872 177 E CB -0.256 29.433 29.700 -0.018 0.000 0.797 177 E HN 0.441 nan 8.360 nan 0.000 0.538 178 A N 2.035 124.825 122.820 -0.050 0.000 2.498 178 A HA 0.060 4.380 4.320 0.000 0.000 0.239 178 A C 0.754 178.321 177.584 -0.029 0.000 1.068 178 A CA 0.184 52.175 52.037 -0.077 0.000 0.766 178 A CB 0.242 19.139 19.000 -0.172 0.000 1.003 178 A HN 0.207 nan 8.150 nan 0.000 0.497 179 D N 0.692 121.118 120.400 0.044 0.000 2.342 179 D HA 0.045 4.685 4.640 0.000 0.000 0.221 179 D C 0.266 176.686 176.300 0.199 0.000 1.101 179 D CA 0.412 54.478 54.000 0.111 0.000 0.837 179 D CB -0.198 40.677 40.800 0.125 0.000 0.938 179 D HN 0.704 nan 8.370 nan 0.000 0.508 180 H N -2.259 116.816 119.070 0.008 0.000 3.064 180 H HA 0.372 4.929 4.556 0.000 0.000 0.352 180 H C -0.681 174.642 175.328 -0.008 0.000 1.260 180 H CA -0.623 55.431 56.048 0.011 0.000 1.160 180 H CB 0.610 30.387 29.762 0.025 0.000 1.879 180 H HN -0.062 nan 8.280 nan 0.000 0.544 181 T N -1.000 113.579 114.554 0.043 0.000 2.816 181 T HA 0.184 4.534 4.350 0.000 0.000 0.282 181 T C 1.485 176.101 174.700 -0.141 0.000 0.993 181 T CA -0.290 61.756 62.100 -0.090 0.000 0.994 181 T CB 1.112 69.945 68.868 -0.059 0.000 1.025 181 T HN 0.479 nan 8.240 nan 0.000 0.529 182 L N 1.014 122.040 121.223 -0.328 0.000 2.034 182 L HA -0.139 4.201 4.340 0.000 0.000 0.217 182 L C 2.230 178.933 176.870 -0.277 0.000 1.077 182 L CA 2.036 56.645 54.840 -0.386 0.000 0.769 182 L CB -1.259 40.398 42.059 -0.671 0.000 0.890 182 L HN 0.822 nan 8.230 nan 0.000 0.435 183 Y N -0.390 119.952 120.300 0.070 0.000 2.421 183 Y HA -0.122 4.428 4.550 0.000 0.000 0.292 183 Y C 2.369 178.320 175.900 0.084 0.000 1.136 183 Y CA 0.946 59.086 58.100 0.068 0.000 1.255 183 Y CB -0.898 37.594 38.460 0.053 0.000 0.991 183 Y HN 0.446 nan 8.280 nan 0.000 0.552 184 Q N 0.160 120.082 119.800 0.203 0.000 2.360 184 Q HA 0.092 4.432 4.340 0.000 0.000 0.202 184 Q C 0.721 176.851 176.000 0.216 0.000 0.915 184 Q CA 0.191 56.111 55.803 0.194 0.000 0.943 184 Q CB 0.182 29.042 28.738 0.204 0.000 1.064 184 Q HN 0.363 nan 8.270 nan 0.000 0.511 185 S N -0.190 115.644 115.700 0.223 0.000 2.707 185 S HA 0.434 4.904 4.470 0.000 0.000 0.276 185 S C -0.195 174.495 174.600 0.151 0.000 1.179 185 S CA -0.896 57.448 58.200 0.240 0.000 0.992 185 S CB 2.044 65.371 63.200 0.211 0.000 1.030 185 S HN 0.109 nan 8.310 nan 0.000 0.554 189 G N 2.253 110.997 108.800 -0.093 0.000 2.396 189 G HA2 0.085 4.045 3.960 0.000 0.000 0.254 189 G HA3 0.085 4.045 3.960 0.000 0.000 0.254 189 G C -1.126 173.768 174.900 -0.009 0.000 1.248 189 G CA -0.934 44.131 45.100 -0.058 0.000 1.033 189 G HN 0.973 nan 8.290 nan 0.000 0.502 190 R N -0.186 120.332 120.500 0.030 0.000 2.404 190 R HA 0.392 4.732 4.340 0.000 0.000 0.315 190 R C -0.352 176.034 176.300 0.143 0.000 1.032 190 R CA 0.037 56.188 56.100 0.084 0.000 0.992 190 R CB 0.482 30.834 30.300 0.087 0.000 0.959 190 R HN 0.596 nan 8.270 nan 0.000 0.428 191 L N 1.776 123.090 121.223 0.152 0.000 2.401 191 L HA 0.654 4.994 4.340 0.000 0.000 0.266 191 L C -1.352 175.650 176.870 0.220 0.000 0.991 191 L CA -0.503 54.454 54.840 0.195 0.000 0.818 191 L CB 2.282 44.416 42.059 0.125 0.000 1.321 191 L HN 0.710 nan 8.230 nan 0.000 0.413 192 A N 4.490 127.417 122.820 0.177 0.000 2.375 192 A HA 0.644 4.964 4.320 0.000 0.000 0.291 192 A C -1.678 175.963 177.584 0.094 0.000 1.160 192 A CA -0.419 51.695 52.037 0.128 0.000 0.747 192 A CB 0.969 20.013 19.000 0.073 0.000 1.170 192 A HN 0.721 nan 8.150 nan 0.000 0.458 193 L N 4.124 125.413 121.223 0.110 0.000 2.292 193 L HA 0.718 5.058 4.340 0.000 0.000 0.284 193 L C -0.395 176.489 176.870 0.024 0.000 1.065 193 L CA 0.192 55.076 54.840 0.074 0.000 0.806 193 L CB 1.299 43.424 42.059 0.111 0.000 1.175 193 L HN 0.477 nan 8.230 nan 0.000 0.431 197 A N -0.495 122.319 122.820 -0.009 0.000 2.406 197 A HA 0.523 4.843 4.320 0.000 0.000 0.243 197 A C 1.181 178.761 177.584 -0.007 0.000 1.082 197 A CA 0.951 52.984 52.037 -0.006 0.000 0.786 197 A CB 0.379 19.375 19.000 -0.006 0.000 1.029 197 A HN 0.863 nan 8.150 nan 0.000 0.495 198 E N 1.074 121.271 120.200 -0.005 0.000 2.110 198 E HA -0.122 4.228 4.350 0.000 0.000 0.193 198 E C 1.776 178.371 176.600 -0.008 0.000 0.988 198 E CA 1.351 57.747 56.400 -0.006 0.000 0.804 198 E CB -0.143 29.553 29.700 -0.006 0.000 0.745 198 E HN 0.855 nan 8.360 nan 0.000 0.458 199 G N 0.403 109.198 108.800 -0.007 0.000 2.624 199 G HA2 -0.186 3.774 3.960 0.000 0.000 0.216 199 G HA3 -0.186 3.774 3.960 0.000 0.000 0.216 199 G C 1.145 176.040 174.900 -0.008 0.000 1.274 199 G CA 0.277 45.373 45.100 -0.008 0.000 0.856 199 G HN 0.106 nan 8.290 nan 0.000 0.555 200 E N 0.386 120.581 120.200 -0.008 0.000 2.418 200 E HA 0.294 4.644 4.350 0.000 0.000 0.197 200 E C 1.474 178.069 176.600 -0.009 0.000 1.026 200 E CA 0.581 56.976 56.400 -0.008 0.000 0.862 200 E CB -0.330 29.366 29.700 -0.007 0.000 0.799 200 E HN 0.652 nan 8.360 nan 0.000 0.518 204 R N 1.433 121.936 120.500 0.006 0.000 2.154 204 R HA -0.201 4.139 4.340 0.000 0.000 0.236 204 R C 1.517 177.842 176.300 0.041 0.000 1.121 204 R CA 2.313 58.423 56.100 0.016 0.000 0.915 204 R CB -0.464 29.845 30.300 0.014 0.000 0.856 204 R HN 0.659 nan 8.270 nan 0.000 0.431 205 L N 0.294 121.549 121.223 0.053 0.000 2.010 205 L HA -0.278 4.062 4.340 0.000 0.000 0.219 205 L C 2.612 179.576 176.870 0.156 0.000 1.077 205 L CA 2.360 57.269 54.840 0.116 0.000 0.773 205 L CB -0.506 41.577 42.059 0.040 0.000 0.892 205 L HN 0.470 nan 8.230 nan 0.000 0.436 206 T N -1.361 113.213 114.554 0.034 0.000 2.684 206 T HA -0.294 4.057 4.350 0.000 0.000 0.267 206 T C 1.903 176.633 174.700 0.050 0.000 1.036 206 T CA 1.714 63.820 62.100 0.010 0.000 1.148 206 T CB -0.304 68.552 68.868 -0.019 0.000 0.863 206 T HN 0.307 nan 8.240 nan 0.000 0.436 207 R N 1.176 121.694 120.500 0.030 0.000 2.091 207 R HA -0.122 4.218 4.340 0.000 0.000 0.238 207 R C 2.161 178.465 176.300 0.006 0.000 1.136 207 R CA 1.711 57.815 56.100 0.006 0.000 0.959 207 R CB -0.150 30.147 30.300 -0.005 0.000 0.856 207 R HN 0.502 nan 8.270 nan 0.000 0.437 208 E N -1.021 119.200 120.200 0.035 0.000 2.347 208 E HA -0.145 4.205 4.350 0.000 0.000 0.196 208 E C 0.811 177.355 176.600 -0.094 0.000 1.008 208 E CA 0.704 57.088 56.400 -0.026 0.000 0.852 208 E CB 0.083 29.764 29.700 -0.032 0.000 0.783 208 E HN 0.583 nan 8.360 nan 0.000 0.505 209 H N -1.038 117.995 119.070 -0.061 0.000 2.524 209 H HA 0.155 4.711 4.556 0.000 0.000 0.280 209 H C -0.154 175.109 175.328 -0.108 0.000 1.018 209 H CA -0.360 55.646 56.048 -0.070 0.000 1.165 209 H CB 0.057 29.787 29.762 -0.053 0.000 1.411 209 H HN 0.022 nan 8.280 nan 0.000 0.569 210 C N 0.632 119.901 119.300 -0.051 0.000 2.405 210 C HA 0.084 4.544 4.460 0.000 0.000 0.365 210 C C 1.505 176.339 174.990 -0.259 0.000 1.233 210 C CA -0.696 58.233 59.018 -0.148 0.000 2.230 210 C CB 1.285 28.946 27.740 -0.131 0.000 2.443 210 C HN 0.582 nan 8.230 nan 0.000 0.556 211 D N 0.541 120.653 120.400 -0.481 0.000 2.277 211 D HA -0.002 4.638 4.640 0.000 0.000 0.208 211 D C 0.632 176.593 176.300 -0.566 0.000 0.962 211 D CA 1.229 54.791 54.000 -0.730 0.000 0.865 211 D CB 0.452 40.261 40.800 -1.651 0.000 0.939 211 D HN 0.744 nan 8.370 nan 0.000 0.510 212 E N -0.141 119.803 120.200 -0.426 0.000 2.390 212 E HA 0.343 4.693 4.350 0.000 0.000 0.280 212 E C -1.606 174.932 176.600 -0.104 0.000 0.992 212 E CA -0.523 55.796 56.400 -0.134 0.000 0.790 212 E CB 1.557 31.283 29.700 0.043 0.000 1.248 212 E HN -0.136 nan 8.360 nan 0.000 0.447 213 L N 4.512 125.694 121.223 -0.067 0.000 2.334 213 L HA 0.649 4.989 4.340 0.000 0.000 0.276 213 L C -0.163 176.526 176.870 -0.303 0.000 1.014 213 L CA -1.009 53.749 54.840 -0.137 0.000 0.815 213 L CB 1.422 43.421 42.059 -0.099 0.000 1.268 213 L HN 0.519 nan 8.230 nan 0.000 0.428 214 I N -0.315 120.104 120.570 -0.250 0.000 2.730 214 I HA 0.743 4.913 4.170 0.000 0.000 0.298 214 I C -0.142 175.853 176.117 -0.204 0.000 1.089 214 I CA -0.452 60.658 61.300 -0.316 0.000 1.041 214 I CB 2.295 40.164 38.000 -0.218 0.000 1.235 214 I HN 0.591 nan 8.210 nan 0.000 0.423 215 S N 4.856 120.438 115.700 -0.197 0.000 2.689 215 S HA 0.775 5.245 4.470 0.000 0.000 0.306 215 S C -0.611 173.907 174.600 -0.136 0.000 1.104 215 S CA -0.824 57.300 58.200 -0.128 0.000 0.973 215 S CB 1.845 64.990 63.200 -0.092 0.000 1.121 215 S HN 0.629 nan 8.310 nan 0.000 0.523 216 I N 2.632 123.145 120.570 -0.096 0.000 2.355 216 I HA 0.354 4.524 4.170 0.000 0.000 0.288 216 I C -1.666 174.426 176.117 -0.042 0.000 0.999 216 I CA -1.953 59.290 61.300 -0.094 0.000 1.163 216 I CB 1.384 39.349 38.000 -0.058 0.000 1.316 216 I HN 0.668 nan 8.210 nan 0.000 0.454 220 G N -0.433 108.375 108.800 0.014 0.000 3.356 220 G HA2 0.468 4.428 3.960 0.000 0.000 0.178 220 G HA3 0.468 4.428 3.960 0.000 0.000 0.178 220 G C 0.904 175.809 174.900 0.008 0.000 1.175 220 G CA 0.940 46.046 45.100 0.010 0.000 0.840 220 G HN 0.308 nan 8.290 nan 0.000 0.658 221 S N -0.834 114.869 115.700 0.006 0.000 2.421 221 S HA 0.109 4.580 4.470 0.000 0.000 0.224 221 S C 1.091 175.692 174.600 0.003 0.000 1.035 221 S CA -0.132 58.071 58.200 0.004 0.000 0.953 221 S CB 0.078 63.279 63.200 0.003 0.000 0.810 221 S HN 0.251 nan 8.310 nan 0.000 0.497 222 V N 4.191 124.106 119.914 0.003 0.000 2.584 222 V HA -0.037 4.083 4.120 0.000 0.000 0.303 222 V C 1.541 177.636 176.094 0.001 0.000 1.035 222 V CA 0.521 62.822 62.300 0.002 0.000 1.172 222 V CB 0.643 32.467 31.823 0.002 0.000 0.896 222 V HN 0.607 nan 8.190 nan 0.000 0.486 223 S N 3.032 118.732 115.700 -0.001 0.000 2.406 223 S HA 0.009 4.479 4.470 0.000 0.000 0.228 223 S C 0.741 175.339 174.600 -0.003 0.000 1.020 223 S CA 0.417 58.617 58.200 -0.002 0.000 0.965 223 S CB -0.021 63.177 63.200 -0.003 0.000 0.798 223 S HN 1.067 nan 8.310 nan 0.000 0.488 224 S N -0.221 115.477 115.700 -0.003 0.000 2.596 224 S HA 0.721 5.191 4.470 0.000 0.000 0.270 224 S C -1.151 173.448 174.600 -0.002 0.000 1.155 224 S CA -1.026 57.172 58.200 -0.004 0.000 0.827 224 S CB 0.961 64.157 63.200 -0.006 0.000 1.130 224 S HN 0.085 nan 8.310 nan 0.000 0.467 225 L N 2.607 123.830 121.223 -0.001 0.000 2.416 225 L HA 0.507 4.847 4.340 0.000 0.000 0.262 225 L C 0.864 177.734 176.870 0.000 0.000 1.093 225 L CA -0.489 54.352 54.840 0.002 0.000 0.801 225 L CB 0.805 42.868 42.059 0.005 0.000 1.191 225 L HN 0.978 nan 8.230 nan 0.000 0.459 226 N N 0.318 119.019 118.700 0.002 0.000 2.479 226 N HA -0.010 4.730 4.740 0.000 0.000 0.257 226 N C 0.854 176.368 175.510 0.007 0.000 1.232 226 N CA -0.128 52.923 53.050 0.002 0.000 0.920 226 N CB 1.282 39.770 38.487 0.003 0.000 1.105 226 N HN 0.347 nan 8.380 nan 0.000 0.444 227 V N 2.605 122.524 119.914 0.008 0.000 2.392 227 V HA -0.192 3.928 4.120 0.000 0.000 0.249 227 V C 2.476 178.581 176.094 0.018 0.000 1.059 227 V CA 2.010 64.317 62.300 0.011 0.000 1.051 227 V CB -0.803 31.027 31.823 0.011 0.000 0.658 227 V HN 0.787 nan 8.190 nan 0.000 0.455 228 S N -0.468 115.247 115.700 0.026 0.000 2.371 228 S HA -0.127 4.343 4.470 0.000 0.000 0.224 228 S C 1.971 176.587 174.600 0.026 0.000 1.029 228 S CA 1.587 59.805 58.200 0.030 0.000 0.978 228 S CB -0.098 63.129 63.200 0.045 0.000 0.833 228 S HN 0.334 nan 8.310 nan 0.000 0.466 229 V N 2.106 122.032 119.914 0.020 0.000 2.407 229 V HA -0.092 4.028 4.120 0.000 0.000 0.248 229 V C 2.830 178.938 176.094 0.023 0.000 1.055 229 V CA 1.717 64.025 62.300 0.014 0.000 1.049 229 V CB -1.234 30.594 31.823 0.008 0.000 0.662 229 V HN 0.600 nan 8.190 nan 0.000 0.455 230 A N -0.410 122.423 122.820 0.021 0.000 1.929 230 A HA -0.173 4.147 4.320 0.000 0.000 0.216 230 A C 2.393 179.998 177.584 0.036 0.000 1.176 230 A CA 2.210 54.261 52.037 0.022 0.000 0.628 230 A CB -0.841 18.165 19.000 0.009 0.000 0.816 230 A HN 0.483 nan 8.150 nan 0.000 0.444 231 T N -0.155 114.420 114.554 0.036 0.000 2.746 231 T HA -0.045 4.305 4.350 0.000 0.000 0.267 231 T C 1.962 176.716 174.700 0.090 0.000 1.039 231 T CA 1.457 63.586 62.100 0.047 0.000 1.142 231 T CB -0.583 68.303 68.868 0.030 0.000 0.866 231 T HN 0.570 nan 8.240 nan 0.000 0.444 232 G N 1.344 110.198 108.800 0.090 0.000 2.433 232 G HA2 -0.139 3.821 3.960 0.000 0.000 0.216 232 G HA3 -0.139 3.821 3.960 0.000 0.000 0.216 232 G C 1.540 176.562 174.900 0.203 0.000 1.186 232 G CA 0.511 45.697 45.100 0.145 0.000 0.779 232 G HN 0.476 nan 8.290 nan 0.000 0.543 233 I N 0.311 120.951 120.570 0.117 0.000 2.194 233 I HA -0.272 3.898 4.170 0.000 0.000 0.246 233 I C 2.865 179.085 176.117 0.172 0.000 1.093 233 I CA 0.962 62.341 61.300 0.133 0.000 1.355 233 I CB -0.273 37.777 38.000 0.083 0.000 1.046 233 I HN 0.229 nan 8.210 nan 0.000 0.413 234 C N -0.255 119.121 119.300 0.127 0.000 2.489 234 C HA -0.104 4.356 4.460 0.000 0.000 0.279 234 C C 2.608 177.698 174.990 0.167 0.000 1.266 234 C CA -0.002 59.081 59.018 0.107 0.000 1.707 234 C CB -0.878 26.897 27.740 0.059 0.000 2.059 234 C HN 0.422 nan 8.230 nan 0.000 0.481 235 L N 0.295 121.635 121.223 0.194 0.000 2.034 235 L HA -0.185 4.156 4.340 0.000 0.000 0.217 235 L C 1.967 178.934 176.870 0.162 0.000 1.077 235 L CA 2.072 57.036 54.840 0.206 0.000 0.769 235 L CB -1.246 40.926 42.059 0.190 0.000 0.890 235 L HN 0.281 nan 8.230 nan 0.000 0.435 236 F N -0.856 119.168 119.950 0.123 0.000 2.748 236 F HA -0.059 4.468 4.527 0.000 0.000 0.299 236 F C 2.311 178.175 175.800 0.107 0.000 1.154 236 F CA 0.733 58.800 58.000 0.112 0.000 1.446 236 F CB -0.215 38.834 39.000 0.083 0.000 1.112 236 F HN 0.198 nan 8.300 nan 0.000 0.584 237 E N 0.692 121.026 120.200 0.224 0.000 2.122 237 E HA -0.038 4.312 4.350 0.000 0.000 0.190 237 E C 2.150 178.809 176.600 0.098 0.000 0.977 237 E CA 1.197 57.712 56.400 0.193 0.000 0.820 237 E CB -0.315 29.501 29.700 0.193 0.000 0.770 237 E HN 0.159 nan 8.360 nan 0.000 0.462 238 A N 0.340 123.195 122.820 0.058 0.000 1.898 238 A HA -0.072 4.248 4.320 0.000 0.000 0.216 238 A C 2.474 179.965 177.584 -0.154 0.000 1.181 238 A CA 1.470 53.476 52.037 -0.052 0.000 0.620 238 A CB -0.757 18.222 19.000 -0.036 0.000 0.819 238 A HN 0.183 nan 8.150 nan 0.000 0.442 239 V N 0.469 120.302 119.914 -0.135 0.000 2.343 239 V HA -0.269 3.851 4.120 0.000 0.000 0.247 239 V C 2.708 178.746 176.094 -0.094 0.000 1.051 239 V CA 2.320 64.507 62.300 -0.189 0.000 1.036 239 V CB -0.796 30.803 31.823 -0.372 0.000 0.654 239 V HN 0.720 nan 8.190 nan 0.000 0.451 240 R N -0.207 120.285 120.500 -0.012 0.000 2.096 240 R HA -0.204 4.136 4.340 0.000 0.000 0.235 240 R C 2.257 178.555 176.300 -0.003 0.000 1.127 240 R CA 1.926 58.041 56.100 0.024 0.000 0.968 240 R CB -0.213 30.133 30.300 0.076 0.000 0.861 240 R HN 0.572 nan 8.270 nan 0.000 0.440 241 Q N -0.316 119.476 119.800 -0.013 0.000 2.123 241 Q HA -0.085 4.255 4.340 0.000 0.000 0.199 241 Q C 1.944 177.906 176.000 -0.064 0.000 0.966 241 Q CA 1.151 56.940 55.803 -0.024 0.000 0.845 241 Q CB 0.146 28.875 28.738 -0.015 0.000 0.907 241 Q HN 0.165 nan 8.270 nan 0.000 0.439 242 R N 0.145 120.578 120.500 -0.111 0.000 2.323 242 R HA 0.078 4.418 4.340 0.000 0.000 0.198 242 R C 0.365 176.609 176.300 -0.093 0.000 0.988 242 R CA 0.070 56.086 56.100 -0.141 0.000 1.041 242 R CB 0.294 30.439 30.300 -0.258 0.000 0.926 242 R HN 0.023 nan 8.270 nan 0.000 0.476 243 S N 0.000 115.663 115.700 -0.062 0.000 2.498 243 S HA 0.000 4.470 4.470 0.000 0.000 0.327 243 S CA 0.000 58.178 58.200 -0.037 0.000 1.107 243 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 243 S HN 0.000 nan 8.310 nan 0.000 0.517