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 2ged_1_B DATA FIRST_RESID 37 DATA SEQUENCE YQPSIIIAGP QNSGKTSLLT LLTXXXXXXX XXXXXXXXXA DYDGSGVTLV DATA SEQUENCE DFPGHVKLRY KLSDYLKTRA KFVKGLIFMV DSTVDPKKLT TTAEFLVDIL DATA SEQUENCE SITESSCENG IDILIACNKS ELFTARPPSK IKDALESEIQ KVIERRXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXFKFAN LEASVVAFEG SINKRKISQW DATA SEQUENCE REWIDEKL 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 37 Y HA 0.000 nan 4.550 nan 0.000 0.201 37 Y C 0.000 175.523 175.900 -0.629 0.000 1.272 37 Y CA 0.000 57.632 58.100 -0.780 0.000 1.940 37 Y CB 0.000 37.850 38.460 -1.017 0.000 1.050 38 Q N 3.008 122.761 119.800 -0.077 0.000 2.259 38 Q HA 0.453 4.794 4.340 0.002 0.000 0.249 38 Q C -2.406 173.669 176.000 0.125 0.000 0.914 38 Q CA -2.264 53.563 55.803 0.039 0.000 0.904 38 Q CB 0.904 29.667 28.738 0.041 0.000 1.213 38 Q HN 0.299 nan 8.270 nan 0.000 0.428 39 P HA -0.044 nan 4.420 nan 0.000 0.264 39 P C -0.731 176.643 177.300 0.124 0.000 1.179 39 P CA 0.496 63.703 63.100 0.177 0.000 0.763 39 P CB 0.576 32.346 31.700 0.117 0.000 0.806 40 S N 1.732 117.506 115.700 0.124 0.000 2.627 40 S HA 0.856 5.327 4.470 0.002 0.000 0.283 40 S C -0.525 174.140 174.600 0.110 0.000 1.127 40 S CA -0.829 57.446 58.200 0.126 0.000 0.863 40 S CB 1.130 64.444 63.200 0.190 0.000 1.121 40 S HN 0.369 nan 8.310 nan 0.000 0.479 41 I N -1.812 118.822 120.570 0.106 0.000 3.108 41 I HA 0.744 4.915 4.170 0.002 0.000 0.312 41 I C -1.306 174.846 176.117 0.058 0.000 1.095 41 I CA -1.571 59.789 61.300 0.099 0.000 1.000 41 I CB 1.537 39.621 38.000 0.139 0.000 1.229 41 I HN 0.669 nan 8.210 nan 0.000 0.454 42 I N 3.084 123.657 120.570 0.005 0.000 2.404 42 I HA 0.459 4.630 4.170 0.002 0.000 0.293 42 I C -0.729 175.322 176.117 -0.110 0.000 0.992 42 I CA -0.547 60.696 61.300 -0.095 0.000 1.149 42 I CB 1.826 39.717 38.000 -0.182 0.000 1.315 42 I HN 0.408 nan 8.210 nan 0.000 0.446 43 I N 5.524 126.032 120.570 -0.103 0.000 2.336 43 I HA 0.612 4.783 4.170 0.002 0.000 0.292 43 I C 0.046 176.111 176.117 -0.087 0.000 0.991 43 I CA -0.391 60.846 61.300 -0.106 0.000 1.227 43 I CB 1.570 39.533 38.000 -0.061 0.000 1.366 43 I HN 0.594 nan 8.210 nan 0.000 0.466 44 A N 4.886 127.657 122.820 -0.081 0.000 2.343 44 A HA 0.957 5.278 4.320 0.002 0.000 0.308 44 A C -0.207 177.528 177.584 0.251 0.000 1.092 44 A CA -0.467 51.621 52.037 0.085 0.000 0.751 44 A CB 1.491 20.445 19.000 -0.076 0.000 1.203 44 A HN 0.932 nan 8.150 nan 0.000 0.452 45 G N 2.323 111.251 108.800 0.213 0.000 2.404 45 G HA2 0.560 4.521 3.960 0.002 0.000 0.298 45 G HA3 0.560 4.521 3.960 0.002 0.000 0.298 45 G C -3.431 171.314 174.900 -0.257 0.000 1.577 45 G CA -0.557 44.522 45.100 -0.035 0.000 0.847 45 G HN 0.589 nan 8.290 nan 0.000 0.598 46 P HA 0.261 nan 4.420 nan 0.000 0.274 46 P C -0.194 177.015 177.300 -0.152 0.000 1.260 46 P CA -0.219 62.698 63.100 -0.305 0.000 0.793 46 P CB 0.664 32.183 31.700 -0.302 0.000 1.048 47 Q N 0.374 120.106 119.800 -0.113 0.000 2.361 47 Q HA -0.016 4.325 4.340 0.002 0.000 0.276 47 Q C 0.093 176.058 176.000 -0.057 0.000 1.022 47 Q CA 1.079 56.842 55.803 -0.066 0.000 0.898 47 Q CB -0.824 27.884 28.738 -0.050 0.000 1.246 47 Q HN 0.447 nan 8.270 nan 0.000 0.410 48 N N 0.737 119.416 118.700 -0.036 0.000 2.818 48 N HA -0.238 4.503 4.740 0.002 0.000 0.250 48 N C -0.328 175.169 175.510 -0.022 0.000 1.108 48 N CA 0.612 53.648 53.050 -0.023 0.000 0.745 48 N CB -1.453 37.020 38.487 -0.023 0.000 1.104 48 N HN 0.636 nan 8.380 nan 0.000 0.557 49 S N -1.348 114.334 115.700 -0.029 0.000 2.535 49 S HA 0.416 4.887 4.470 0.002 0.000 0.214 49 S C 1.516 176.119 174.600 0.005 0.000 0.980 49 S CA 0.650 58.838 58.200 -0.021 0.000 0.907 49 S CB 1.071 64.243 63.200 -0.045 0.000 0.790 49 S HN 0.959 nan 8.310 nan 0.000 0.510 50 G N 1.580 110.388 108.800 0.013 0.000 2.138 50 G HA2 -0.215 3.746 3.960 0.002 0.000 0.193 50 G HA3 -0.215 3.746 3.960 0.002 0.000 0.193 50 G C 0.681 175.605 174.900 0.040 0.000 0.998 50 G CA 0.202 45.327 45.100 0.042 0.000 0.668 50 G HN 0.458 nan 8.290 nan 0.000 0.516 51 K N -0.238 120.170 120.400 0.013 0.000 2.057 51 K HA -0.066 4.255 4.320 0.002 0.000 0.207 51 K C 2.525 179.140 176.600 0.025 0.000 1.049 51 K CA 1.820 58.112 56.287 0.009 0.000 0.931 51 K CB -0.287 32.210 32.500 -0.005 0.000 0.714 51 K HN 0.352 nan 8.250 nan 0.000 0.440 52 T N 0.955 115.523 114.554 0.023 0.000 2.737 52 T HA -0.091 4.260 4.350 0.002 0.000 0.265 52 T C 2.135 176.858 174.700 0.038 0.000 1.038 52 T CA 1.499 63.615 62.100 0.027 0.000 1.144 52 T CB -0.157 68.723 68.868 0.020 0.000 0.866 52 T HN 0.145 nan 8.240 nan 0.000 0.434 53 S N 1.472 117.199 115.700 0.045 0.000 2.382 53 S HA -0.045 4.426 4.470 0.002 0.000 0.228 53 S C 1.938 176.585 174.600 0.078 0.000 1.027 53 S CA 0.704 58.938 58.200 0.057 0.000 0.991 53 S CB -0.477 62.761 63.200 0.062 0.000 0.823 53 S HN 0.271 nan 8.310 nan 0.000 0.469 54 L N 1.936 123.217 121.223 0.096 0.000 2.056 54 L HA 0.046 4.387 4.340 0.002 0.000 0.207 54 L C 1.903 178.831 176.870 0.096 0.000 1.078 54 L CA 1.554 56.471 54.840 0.130 0.000 0.749 54 L CB -0.725 41.419 42.059 0.141 0.000 0.901 54 L HN 0.254 nan 8.230 nan 0.000 0.433 55 L N -1.005 120.258 121.223 0.066 0.000 2.079 55 L HA -0.223 4.118 4.340 0.002 0.000 0.210 55 L C 2.332 179.234 176.870 0.053 0.000 1.081 55 L CA 1.701 56.575 54.840 0.056 0.000 0.752 55 L CB -1.178 40.906 42.059 0.041 0.000 0.896 55 L HN 0.284 nan 8.230 nan 0.000 0.433 56 T N 0.233 114.817 114.554 0.050 0.000 2.708 56 T HA -0.152 4.199 4.350 0.002 0.000 0.266 56 T C 1.960 176.687 174.700 0.046 0.000 1.037 56 T CA 1.259 63.385 62.100 0.042 0.000 1.146 56 T CB -0.268 68.623 68.868 0.037 0.000 0.865 56 T HN 0.207 nan 8.240 nan 0.000 0.435 57 L N 0.279 121.536 121.223 0.058 0.000 2.079 57 L HA -0.086 4.255 4.340 0.002 0.000 0.210 57 L C 2.214 179.121 176.870 0.062 0.000 1.081 57 L CA 0.741 55.616 54.840 0.058 0.000 0.752 57 L CB -0.476 41.627 42.059 0.072 0.000 0.896 57 L HN 0.232 nan 8.230 nan 0.000 0.433 58 L N -1.135 120.131 121.223 0.073 0.000 2.270 58 L HA 0.052 4.393 4.340 0.002 0.000 0.210 58 L C 1.460 178.363 176.870 0.055 0.000 1.104 58 L CA 1.035 55.919 54.840 0.073 0.000 0.804 58 L CB -0.969 41.143 42.059 0.087 0.000 0.937 58 L HN 0.154 nan 8.230 nan 0.000 0.450 77 D N 0.294 120.580 120.400 -0.189 0.000 2.382 77 D HA 0.394 5.035 4.640 0.002 0.000 0.245 77 D C -0.102 176.191 176.300 -0.012 0.000 1.120 77 D CA 0.266 54.226 54.000 -0.068 0.000 0.890 77 D CB 0.224 40.989 40.800 -0.058 0.000 1.201 77 D HN 0.344 nan 8.370 nan 0.000 0.433 78 Y N 1.847 122.139 120.300 -0.013 0.000 2.717 78 Y HA 0.033 4.584 4.550 0.001 0.000 0.330 78 Y C 0.013 175.942 175.900 0.048 0.000 1.217 78 Y CA 0.545 58.678 58.100 0.055 0.000 1.506 78 Y CB 0.472 39.036 38.460 0.173 0.000 1.268 78 Y HN 0.186 nan 8.280 nan 0.000 0.561 79 D N 4.168 124.140 120.400 -0.714 0.000 2.492 79 D HA 0.270 4.911 4.640 0.002 0.000 0.248 79 D C 0.309 176.127 176.300 -0.802 0.000 1.101 79 D CA -0.272 53.428 54.000 -0.500 0.000 0.840 79 D CB 1.480 42.182 40.800 -0.164 0.000 1.209 79 D HN 0.863 nan 8.370 nan 0.000 0.524 80 G N 2.004 110.532 108.800 -0.453 0.000 3.371 80 G HA2 0.046 4.007 3.960 0.002 0.000 0.248 80 G HA3 0.046 4.007 3.960 0.002 0.000 0.248 80 G C 0.237 175.114 174.900 -0.038 0.000 1.161 80 G CA -0.280 44.712 45.100 -0.181 0.000 0.796 80 G HN 0.401 nan 8.290 nan 0.000 0.539 81 S N 0.294 115.978 115.700 -0.026 0.000 2.525 81 S HA 0.396 4.867 4.470 0.002 0.000 0.285 81 S C 1.607 176.271 174.600 0.107 0.000 1.283 81 S CA 0.314 58.540 58.200 0.044 0.000 1.072 81 S CB 1.078 64.306 63.200 0.046 0.000 0.867 81 S HN 1.218 nan 8.310 nan 0.000 0.492 82 G N 1.589 110.448 108.800 0.099 0.000 2.196 82 G HA2 -0.273 3.688 3.960 0.002 0.000 0.268 82 G HA3 -0.273 3.688 3.960 0.002 0.000 0.268 82 G C 0.124 175.109 174.900 0.143 0.000 0.975 82 G CA 0.174 45.350 45.100 0.126 0.000 0.648 82 G HN 0.833 nan 8.290 nan 0.000 0.538 83 V N 1.375 121.353 119.914 0.107 0.000 2.488 83 V HA 0.513 4.634 4.120 0.002 0.000 0.277 83 V C 1.542 177.684 176.094 0.080 0.000 1.046 83 V CA 0.964 63.317 62.300 0.089 0.000 0.986 83 V CB 1.300 33.157 31.823 0.056 0.000 0.989 83 V HN 0.694 nan 8.190 nan 0.000 0.475 84 T N 1.970 116.570 114.554 0.077 0.000 2.959 84 T HA 0.410 4.761 4.350 0.002 0.000 0.254 84 T C 0.068 174.796 174.700 0.047 0.000 1.003 84 T CA 0.071 62.206 62.100 0.058 0.000 0.950 84 T CB 0.086 68.987 68.868 0.055 0.000 1.090 84 T HN 0.290 nan 8.240 nan 0.000 0.503 85 L N 1.518 122.771 121.223 0.051 0.000 2.516 85 L HA 0.797 5.138 4.340 0.002 0.000 0.267 85 L C -1.598 175.294 176.870 0.036 0.000 0.957 85 L CA -1.090 53.773 54.840 0.038 0.000 0.860 85 L CB 2.705 44.789 42.059 0.042 0.000 1.265 85 L HN 0.013 nan 8.230 nan 0.000 0.403 86 V N 2.788 122.712 119.914 0.017 0.000 2.777 86 V HA 0.455 4.576 4.120 0.002 0.000 0.306 86 V C -1.356 174.727 176.094 -0.019 0.000 1.112 86 V CA -0.385 61.916 62.300 0.002 0.000 0.917 86 V CB 2.350 34.168 31.823 -0.008 0.000 1.018 86 V HN 0.851 nan 8.190 nan 0.000 0.426 87 D N 5.078 125.477 120.400 -0.001 0.000 2.423 87 D HA 0.442 5.083 4.640 0.002 0.000 0.255 87 D C -0.973 175.355 176.300 0.046 0.000 1.174 87 D CA -0.273 53.743 54.000 0.027 0.000 1.008 87 D CB 1.845 42.664 40.800 0.032 0.000 1.101 87 D HN 0.477 nan 8.370 nan 0.000 0.516 88 F N 0.145 120.051 119.950 -0.073 0.000 2.604 88 F HA 0.347 4.875 4.527 0.001 0.000 0.316 88 F C -1.912 173.879 175.800 -0.015 0.000 1.136 88 F CA -1.443 56.516 58.000 -0.068 0.000 0.989 88 F CB 1.764 40.691 39.000 -0.121 0.000 1.258 88 F HN 0.199 nan 8.300 nan 0.000 0.451 89 P HA 0.159 nan 4.420 nan 0.000 0.236 89 P C 1.219 178.331 177.300 -0.315 0.000 1.177 89 P CA 0.872 63.283 63.100 -1.148 0.000 0.773 89 P CB 0.148 31.336 31.700 -0.854 0.000 0.878 90 G N -0.101 108.623 108.800 -0.127 0.000 2.509 90 G HA2 -0.197 3.764 3.960 0.002 0.000 0.218 90 G HA3 -0.197 3.764 3.960 0.002 0.000 0.218 90 G C 0.272 175.261 174.900 0.148 0.000 1.124 90 G CA 0.420 45.518 45.100 -0.004 0.000 0.776 90 G HN 0.337 nan 8.290 nan 0.000 0.547 91 H N -2.004 117.017 119.070 -0.083 0.000 2.899 91 H HA -0.136 4.421 4.556 0.002 0.000 0.282 91 H C 0.207 175.551 175.328 0.025 0.000 1.198 91 H CA 0.312 56.324 56.048 -0.061 0.000 1.140 91 H CB -2.241 27.479 29.762 -0.071 0.000 1.317 91 H HN 0.231 nan 8.280 nan 0.000 0.375 92 V N 1.000 120.975 119.914 0.101 0.000 2.470 92 V HA 0.054 4.175 4.120 0.002 0.000 0.276 92 V C 1.003 177.134 176.094 0.062 0.000 1.040 92 V CA -0.103 62.247 62.300 0.082 0.000 1.008 92 V CB 1.084 32.942 31.823 0.059 0.000 0.990 92 V HN 0.236 nan 8.190 nan 0.000 0.477 93 K N 5.914 126.339 120.400 0.041 0.000 2.276 93 K HA 0.553 4.874 4.320 0.002 0.000 0.283 93 K C -0.716 175.917 176.600 0.055 0.000 1.044 93 K CA -0.241 56.042 56.287 -0.006 0.000 0.944 93 K CB 0.883 33.241 32.500 -0.236 0.000 1.012 93 K HN 0.506 nan 8.250 nan 0.000 0.472 94 L N 2.682 123.944 121.223 0.066 0.000 2.334 94 L HA 0.431 4.772 4.340 0.002 0.000 0.272 94 L C 0.601 177.541 176.870 0.116 0.000 1.020 94 L CA -0.955 53.936 54.840 0.086 0.000 0.812 94 L CB 1.156 43.252 42.059 0.062 0.000 1.264 94 L HN 0.672 nan 8.230 nan 0.000 0.439 95 R N -0.148 120.422 120.500 0.115 0.000 3.502 95 R HA -0.258 4.083 4.340 0.002 0.000 0.266 95 R C -0.805 175.610 176.300 0.192 0.000 1.077 95 R CA 0.420 56.593 56.100 0.122 0.000 0.718 95 R CB -1.808 28.548 30.300 0.092 0.000 1.120 95 R HN 0.410 nan 8.270 nan 0.000 0.457 96 Y N 2.213 122.545 120.300 0.053 0.000 2.480 96 Y HA 0.155 4.706 4.550 0.001 0.000 0.341 96 Y C 0.495 176.428 175.900 0.055 0.000 1.031 96 Y CA -0.807 57.331 58.100 0.065 0.000 1.295 96 Y CB 0.457 38.968 38.460 0.086 0.000 1.162 96 Y HN -0.056 nan 8.280 nan 0.000 0.523 97 K N 6.266 126.635 120.400 -0.052 0.000 2.298 97 K HA 0.047 4.368 4.320 0.002 0.000 0.280 97 K C 0.971 177.415 176.600 -0.259 0.000 1.032 97 K CA -0.357 55.861 56.287 -0.114 0.000 0.958 97 K CB 1.123 33.599 32.500 -0.040 0.000 0.978 97 K HN 0.685 nan 8.250 nan 0.000 0.472 98 L N 3.413 124.537 121.223 -0.166 0.000 2.081 98 L HA -0.262 4.079 4.340 0.002 0.000 0.212 98 L C 2.009 178.820 176.870 -0.098 0.000 1.080 98 L CA 2.159 56.907 54.840 -0.152 0.000 0.754 98 L CB -0.697 41.292 42.059 -0.117 0.000 0.893 98 L HN 0.829 nan 8.230 nan 0.000 0.433 99 S N -1.835 113.818 115.700 -0.079 0.000 2.399 99 S HA -0.159 4.312 4.470 0.002 0.000 0.231 99 S C 1.666 176.231 174.600 -0.057 0.000 1.022 99 S CA 1.110 59.281 58.200 -0.048 0.000 0.983 99 S CB -0.670 62.514 63.200 -0.028 0.000 0.803 99 S HN 0.543 nan 8.310 nan 0.000 0.480 100 D N 0.333 120.668 120.400 -0.108 0.000 2.137 100 D HA 0.002 4.643 4.640 0.002 0.000 0.202 100 D C 1.635 177.844 176.300 -0.151 0.000 0.970 100 D CA 0.959 54.904 54.000 -0.091 0.000 0.837 100 D CB -0.540 40.254 40.800 -0.010 0.000 0.981 100 D HN 0.525 nan 8.370 nan 0.000 0.475 101 Y N 1.855 121.836 120.300 -0.530 0.000 2.114 101 Y HA -0.210 4.341 4.550 0.001 0.000 0.282 101 Y C 2.197 177.983 175.900 -0.190 0.000 1.165 101 Y CA 1.493 59.356 58.100 -0.394 0.000 1.148 101 Y CB -0.392 37.790 38.460 -0.462 0.000 0.972 101 Y HN -0.108 nan 8.280 nan 0.000 0.504 102 L N -0.440 120.792 121.223 0.016 0.000 2.056 102 L HA -0.222 4.119 4.340 0.002 0.000 0.207 102 L C 2.729 179.546 176.870 -0.088 0.000 1.078 102 L CA 1.742 56.572 54.840 -0.017 0.000 0.749 102 L CB -0.747 41.331 42.059 0.031 0.000 0.901 102 L HN 0.000 nan 8.230 nan 0.000 0.433 103 K N -0.590 119.771 120.400 -0.065 0.000 2.097 103 K HA -0.137 4.184 4.320 0.002 0.000 0.205 103 K C 2.135 178.702 176.600 -0.054 0.000 1.050 103 K CA 1.815 58.076 56.287 -0.042 0.000 0.938 103 K CB -0.539 31.951 32.500 -0.017 0.000 0.718 103 K HN 0.416 nan 8.250 nan 0.000 0.442 104 T N 0.139 114.638 114.554 -0.091 0.000 2.701 104 T HA -0.011 4.340 4.350 0.002 0.000 0.263 104 T C 2.052 176.634 174.700 -0.197 0.000 1.040 104 T CA 1.607 63.653 62.100 -0.090 0.000 1.147 104 T CB -0.196 68.632 68.868 -0.067 0.000 0.865 104 T HN 0.373 nan 8.240 nan 0.000 0.426 105 R N 0.529 120.758 120.500 -0.450 0.000 2.236 105 R HA 0.366 4.707 4.340 0.002 0.000 0.208 105 R C 1.731 177.983 176.300 -0.080 0.000 1.036 105 R CA 0.448 56.216 56.100 -0.554 0.000 1.001 105 R CB -0.314 29.468 30.300 -0.862 0.000 0.896 105 R HN 0.384 nan 8.270 nan 0.000 0.464 106 A N 0.706 123.479 122.820 -0.080 0.000 5.318 106 A HA -0.405 3.916 4.320 0.002 0.000 0.329 106 A C 1.539 179.096 177.584 -0.046 0.000 1.789 106 A CA 2.211 54.231 52.037 -0.028 0.000 0.711 106 A CB -1.385 17.621 19.000 0.010 0.000 1.398 106 A HN 0.250 nan 8.150 nan 0.000 0.392 107 K N -0.615 119.711 120.400 -0.124 0.000 2.515 107 K HA 0.097 4.418 4.320 0.002 0.000 0.196 107 K C 1.320 177.740 176.600 -0.300 0.000 1.038 107 K CA 1.707 57.851 56.287 -0.239 0.000 0.967 107 K CB -0.780 31.512 32.500 -0.347 0.000 0.780 107 K HN 0.544 nan 8.250 nan 0.000 0.483 108 F N 0.037 119.951 119.950 -0.060 0.000 2.780 108 F HA 0.108 4.636 4.527 0.001 0.000 0.299 108 F C 0.849 176.615 175.800 -0.056 0.000 1.146 108 F CA -0.095 57.876 58.000 -0.048 0.000 1.428 108 F CB 0.052 39.032 39.000 -0.032 0.000 1.115 108 F HN -0.176 nan 8.300 nan 0.000 0.583 109 V N 1.760 121.714 119.914 0.066 0.000 2.385 109 V HA 0.161 4.282 4.120 0.002 0.000 0.269 109 V C 0.763 176.876 176.094 0.031 0.000 1.043 109 V CA -0.557 61.786 62.300 0.071 0.000 0.906 109 V CB 1.210 33.088 31.823 0.091 0.000 0.995 109 V HN 0.087 nan 8.190 nan 0.000 0.467 110 K N 2.993 123.406 120.400 0.022 0.000 2.355 110 K HA 0.407 4.728 4.320 0.002 0.000 0.198 110 K C 0.635 177.201 176.600 -0.057 0.000 1.039 110 K CA 0.468 56.728 56.287 -0.045 0.000 1.075 110 K CB 1.449 33.897 32.500 -0.087 0.000 0.870 110 K HN 0.850 nan 8.250 nan 0.000 0.540 111 G N 0.724 109.545 108.800 0.036 0.000 2.411 111 G HA2 0.408 4.369 3.960 0.002 0.000 0.295 111 G HA3 0.408 4.369 3.960 0.002 0.000 0.295 111 G C -2.250 172.773 174.900 0.205 0.000 1.542 111 G CA -0.786 44.426 45.100 0.187 0.000 0.814 111 G HN 0.029 nan 8.290 nan 0.000 0.557 112 L N 0.776 122.108 121.223 0.181 0.000 2.408 112 L HA 0.810 5.151 4.340 0.002 0.000 0.268 112 L C -0.941 175.772 176.870 -0.261 0.000 0.986 112 L CA -1.127 53.658 54.840 -0.093 0.000 0.820 112 L CB 1.781 43.680 42.059 -0.266 0.000 1.303 112 L HN 0.507 nan 8.230 nan 0.000 0.411 113 I N 4.230 124.599 120.570 -0.336 0.000 2.339 113 I HA 0.290 4.461 4.170 0.002 0.000 0.290 113 I C -1.019 174.838 176.117 -0.433 0.000 0.994 113 I CA -0.316 60.725 61.300 -0.431 0.000 1.191 113 I CB 1.208 38.995 38.000 -0.355 0.000 1.343 113 I HN 0.423 nan 8.210 nan 0.000 0.458 114 F N 6.257 126.072 119.950 -0.224 0.000 2.404 114 F HA 0.363 4.890 4.527 0.000 0.000 0.358 114 F C 0.434 176.118 175.800 -0.193 0.000 1.120 114 F CA -0.591 57.333 58.000 -0.127 0.000 1.144 114 F CB 0.860 39.804 39.000 -0.093 0.000 1.133 114 F HN 0.251 nan 8.300 nan 0.000 0.495 115 M N 5.685 125.302 119.600 0.029 0.000 2.143 115 M HA 0.358 4.839 4.480 0.002 0.000 0.348 115 M C -0.282 176.016 176.300 -0.004 0.000 1.375 115 M CA -0.268 54.986 55.300 -0.078 0.000 1.124 115 M CB 0.493 33.048 32.600 -0.075 0.000 1.669 115 M HN 0.421 nan 8.290 nan 0.000 0.469 116 V N 0.427 120.325 119.914 -0.026 0.000 3.040 116 V HA 0.624 4.745 4.120 0.002 0.000 0.312 116 V C -0.761 175.342 176.094 0.015 0.000 1.115 116 V CA -1.010 61.289 62.300 -0.002 0.000 0.998 116 V CB 2.568 34.386 31.823 -0.008 0.000 1.042 116 V HN 0.727 nan 8.190 nan 0.000 0.433 117 D N 1.404 121.809 120.400 0.009 0.000 2.225 117 D HA 0.343 4.984 4.640 0.002 0.000 0.248 117 D C 0.998 177.305 176.300 0.013 0.000 1.096 117 D CA 0.035 54.044 54.000 0.016 0.000 0.863 117 D CB 2.199 42.996 40.800 -0.004 0.000 1.156 117 D HN 0.697 nan 8.370 nan 0.000 0.450 118 S N 1.471 117.186 115.700 0.026 0.000 2.469 118 S HA -0.088 4.383 4.470 0.002 0.000 0.238 118 S C 1.177 175.765 174.600 -0.020 0.000 0.998 118 S CA 0.649 58.857 58.200 0.013 0.000 0.957 118 S CB -0.095 63.122 63.200 0.028 0.000 0.764 118 S HN 0.692 nan 8.310 nan 0.000 0.514 119 T N -0.206 114.325 114.554 -0.038 0.000 2.929 119 T HA 0.605 4.956 4.350 0.002 0.000 0.331 119 T C -0.754 173.913 174.700 -0.054 0.000 1.120 119 T CA -0.603 61.454 62.100 -0.073 0.000 0.973 119 T CB 0.915 69.713 68.868 -0.116 0.000 1.036 119 T HN -0.065 nan 8.240 nan 0.000 0.502 120 V N 4.997 124.885 119.914 -0.044 0.000 2.482 120 V HA 0.336 4.457 4.120 0.002 0.000 0.295 120 V C -0.835 175.240 176.094 -0.031 0.000 1.026 120 V CA -0.979 61.301 62.300 -0.034 0.000 0.856 120 V CB 1.292 33.100 31.823 -0.024 0.000 1.001 120 V HN 1.032 nan 8.190 nan 0.000 0.424 121 D N 8.346 128.727 120.400 -0.031 0.000 2.478 121 D HA 0.050 4.691 4.640 0.002 0.000 0.234 121 D C -1.720 174.567 176.300 -0.021 0.000 1.154 121 D CA -1.424 52.561 54.000 -0.025 0.000 0.874 121 D CB 0.470 41.256 40.800 -0.023 0.000 1.198 121 D HN 0.339 nan 8.370 nan 0.000 0.455 122 P HA -0.188 nan 4.420 nan 0.000 0.221 122 P C 1.210 178.499 177.300 -0.019 0.000 1.145 122 P CA 2.038 65.128 63.100 -0.017 0.000 0.795 122 P CB -0.076 31.616 31.700 -0.014 0.000 0.775 123 K N 1.680 122.069 120.400 -0.019 0.000 1.991 123 K HA -0.180 4.141 4.320 0.002 0.000 0.212 123 K C 2.218 178.804 176.600 -0.024 0.000 1.049 123 K CA 1.964 58.239 56.287 -0.020 0.000 0.932 123 K CB -1.652 30.837 32.500 -0.018 0.000 0.717 123 K HN 0.138 nan 8.250 nan 0.000 0.441 124 K N -0.091 120.294 120.400 -0.025 0.000 2.147 124 K HA 0.022 4.343 4.320 0.002 0.000 0.205 124 K C 2.272 178.854 176.600 -0.029 0.000 1.049 124 K CA 1.040 57.309 56.287 -0.029 0.000 0.936 124 K CB -0.330 32.152 32.500 -0.030 0.000 0.722 124 K HN 0.378 nan 8.250 nan 0.000 0.446 125 L N 0.535 121.742 121.223 -0.027 0.000 1.997 125 L HA -0.279 4.062 4.340 0.002 0.000 0.216 125 L C 2.252 179.102 176.870 -0.034 0.000 1.074 125 L CA 1.950 56.773 54.840 -0.028 0.000 0.763 125 L CB -0.682 41.362 42.059 -0.025 0.000 0.890 125 L HN 0.299 nan 8.230 nan 0.000 0.434 126 T N -2.170 112.365 114.554 -0.033 0.000 2.746 126 T HA -0.232 4.119 4.350 0.002 0.000 0.267 126 T C 1.803 176.484 174.700 -0.031 0.000 1.039 126 T CA 1.929 64.007 62.100 -0.037 0.000 1.142 126 T CB -0.363 68.486 68.868 -0.033 0.000 0.866 126 T HN 0.387 nan 8.240 nan 0.000 0.444 127 T N 1.110 115.649 114.554 -0.025 0.000 2.777 127 T HA -0.128 4.223 4.350 0.002 0.000 0.266 127 T C 2.115 176.816 174.700 0.003 0.000 1.040 127 T CA 1.867 63.957 62.100 -0.016 0.000 1.141 127 T CB -0.783 68.067 68.868 -0.031 0.000 0.868 127 T HN 0.410 nan 8.240 nan 0.000 0.444 128 T N 1.798 116.345 114.554 -0.011 0.000 2.708 128 T HA 0.007 4.358 4.350 0.002 0.000 0.266 128 T C 2.280 176.977 174.700 -0.004 0.000 1.037 128 T CA 1.352 63.457 62.100 0.008 0.000 1.146 128 T CB -0.822 68.034 68.868 -0.019 0.000 0.865 128 T HN 0.495 nan 8.240 nan 0.000 0.435 129 A N 1.588 124.377 122.820 -0.051 0.000 1.940 129 A HA -0.181 4.140 4.320 0.002 0.000 0.219 129 A C 2.220 179.741 177.584 -0.106 0.000 1.176 129 A CA 1.729 53.702 52.037 -0.107 0.000 0.631 129 A CB -0.547 18.385 19.000 -0.114 0.000 0.814 129 A HN 0.592 nan 8.150 nan 0.000 0.446 130 E N -1.668 118.507 120.200 -0.041 0.000 2.107 130 E HA -0.125 4.226 4.350 0.002 0.000 0.191 130 E C 1.767 178.389 176.600 0.037 0.000 0.982 130 E CA 0.981 57.368 56.400 -0.022 0.000 0.809 130 E CB -0.243 29.458 29.700 0.002 0.000 0.756 130 E HN 0.661 nan 8.360 nan 0.000 0.459 131 F N 1.518 121.419 119.950 -0.081 0.000 2.095 131 F HA -0.208 4.318 4.527 -0.002 0.000 0.298 131 F C 1.950 177.711 175.800 -0.065 0.000 1.104 131 F CA 1.119 59.092 58.000 -0.045 0.000 1.232 131 F CB -0.304 38.680 39.000 -0.027 0.000 0.987 131 F HN -0.072 nan 8.300 nan 0.000 0.475 132 L N -0.459 120.604 121.223 -0.266 0.000 2.012 132 L HA -0.242 4.099 4.340 0.002 0.000 0.210 132 L C 2.493 179.192 176.870 -0.284 0.000 1.073 132 L CA 1.391 55.884 54.840 -0.578 0.000 0.748 132 L CB -1.165 40.494 42.059 -0.667 0.000 0.891 132 L HN 0.006 nan 8.230 nan 0.000 0.431 133 V N -0.121 119.657 119.914 -0.227 0.000 2.287 133 V HA -0.335 3.786 4.120 0.002 0.000 0.248 133 V C 2.339 178.366 176.094 -0.111 0.000 1.053 133 V CA 1.977 64.173 62.300 -0.174 0.000 1.027 133 V CB -0.598 31.107 31.823 -0.196 0.000 0.646 133 V HN 0.593 nan 8.190 nan 0.000 0.447 134 D N 0.236 120.566 120.400 -0.117 0.000 2.092 134 D HA -0.199 4.442 4.640 0.002 0.000 0.193 134 D C 1.967 178.204 176.300 -0.104 0.000 0.994 134 D CA 1.834 55.778 54.000 -0.093 0.000 0.828 134 D CB -0.198 40.560 40.800 -0.070 0.000 0.963 134 D HN 0.275 nan 8.370 nan 0.000 0.450 135 I N 0.482 120.951 120.570 -0.168 0.000 2.202 135 I HA -0.172 3.999 4.170 0.002 0.000 0.242 135 I C 2.681 178.807 176.117 0.015 0.000 1.091 135 I CA 0.671 61.906 61.300 -0.109 0.000 1.368 135 I CB -1.168 36.766 38.000 -0.110 0.000 1.058 135 I HN 0.201 nan 8.210 nan 0.000 0.410 136 L N 0.770 122.045 121.223 0.087 0.000 2.083 136 L HA -0.212 4.129 4.340 0.002 0.000 0.209 136 L C 2.774 179.687 176.870 0.072 0.000 1.083 136 L CA 1.652 56.569 54.840 0.129 0.000 0.752 136 L CB -0.499 41.663 42.059 0.172 0.000 0.899 136 L HN 0.361 nan 8.230 nan 0.000 0.433 137 S N -0.099 115.619 115.700 0.029 0.000 2.402 137 S HA -0.139 4.332 4.470 0.002 0.000 0.229 137 S C 1.831 176.439 174.600 0.013 0.000 1.021 137 S CA 0.876 59.087 58.200 0.019 0.000 0.974 137 S CB -0.464 62.733 63.200 -0.004 0.000 0.800 137 S HN 0.360 nan 8.310 nan 0.000 0.484 138 I N 2.499 123.069 120.570 0.000 0.000 2.333 138 I HA -0.106 4.065 4.170 0.002 0.000 0.246 138 I C 3.028 179.147 176.117 0.003 0.000 1.106 138 I CA 1.497 62.794 61.300 -0.006 0.000 1.411 138 I CB -0.694 37.291 38.000 -0.027 0.000 1.082 138 I HN 0.529 nan 8.210 nan 0.000 0.420 139 T N -1.869 112.692 114.554 0.012 0.000 2.821 139 T HA -0.096 4.255 4.350 0.002 0.000 0.267 139 T C 1.737 176.456 174.700 0.032 0.000 1.046 139 T CA 0.919 63.030 62.100 0.019 0.000 1.139 139 T CB -0.265 68.617 68.868 0.022 0.000 0.871 139 T HN 0.232 nan 8.240 nan 0.000 0.454 140 E N 1.527 121.754 120.200 0.045 0.000 2.152 140 E HA 0.009 4.360 4.350 0.002 0.000 0.192 140 E C 2.489 179.107 176.600 0.030 0.000 0.983 140 E CA 0.954 57.383 56.400 0.047 0.000 0.818 140 E CB -0.292 29.447 29.700 0.066 0.000 0.758 140 E HN 0.547 nan 8.360 nan 0.000 0.467 141 S N 1.040 116.753 115.700 0.023 0.000 2.515 141 S HA -0.085 4.386 4.470 0.002 0.000 0.231 141 S C 2.092 176.697 174.600 0.008 0.000 0.987 141 S CA 0.919 59.127 58.200 0.014 0.000 0.936 141 S CB -0.079 63.127 63.200 0.010 0.000 0.766 141 S HN 0.333 nan 8.310 nan 0.000 0.528 142 S N 0.699 116.404 115.700 0.008 0.000 2.387 142 S HA -0.008 4.463 4.470 0.002 0.000 0.226 142 S C 0.972 175.572 174.600 -0.000 0.000 1.026 142 S CA 0.454 58.655 58.200 0.002 0.000 0.972 142 S CB -0.732 62.470 63.200 0.003 0.000 0.814 142 S HN 0.740 nan 8.310 nan 0.000 0.477 143 C N -1.000 118.301 119.300 0.002 0.000 3.306 143 C HA 0.652 5.113 4.460 0.002 0.000 0.335 143 C C -0.494 174.497 174.990 0.001 0.000 1.382 143 C CA -1.355 57.662 59.018 -0.002 0.000 1.254 143 C CB 0.667 28.401 27.740 -0.010 0.000 1.555 143 C HN 0.529 nan 8.230 nan 0.000 0.463 144 E N 0.961 121.160 120.200 -0.002 0.000 2.502 144 E HA 0.092 4.443 4.350 0.002 0.000 0.261 144 E C 0.621 177.221 176.600 0.000 0.000 0.974 144 E CA 1.341 57.740 56.400 -0.001 0.000 0.936 144 E CB 0.053 29.749 29.700 -0.006 0.000 0.926 144 E HN 0.814 nan 8.360 nan 0.000 0.459 145 N N 1.839 120.542 118.700 0.006 0.000 2.857 145 N HA -0.311 4.430 4.740 0.002 0.000 0.242 145 N C 0.607 176.130 175.510 0.021 0.000 0.983 145 N CA 0.275 53.332 53.050 0.012 0.000 0.934 145 N CB -1.410 37.080 38.487 0.004 0.000 1.115 145 N HN 0.862 nan 8.380 nan 0.000 0.593 146 G N 0.248 109.060 108.800 0.021 0.000 2.578 146 G HA2 -0.282 3.679 3.960 0.002 0.000 0.275 146 G HA3 -0.282 3.679 3.960 0.002 0.000 0.275 146 G C -0.441 174.477 174.900 0.031 0.000 1.271 146 G CA 0.326 45.444 45.100 0.031 0.000 0.941 146 G HN 0.268 nan 8.290 nan 0.000 0.564 147 I N 1.217 121.813 120.570 0.045 0.000 2.406 147 I HA 0.310 4.481 4.170 0.002 0.000 0.290 147 I C -0.328 175.841 176.117 0.087 0.000 0.999 147 I CA -0.930 60.399 61.300 0.049 0.000 1.124 147 I CB 1.318 39.340 38.000 0.036 0.000 1.289 147 I HN 0.414 nan 8.210 nan 0.000 0.441 148 D N 5.646 126.113 120.400 0.112 0.000 2.472 148 D HA 0.203 4.844 4.640 0.002 0.000 0.237 148 D C 0.010 176.493 176.300 0.305 0.000 1.141 148 D CA 0.340 54.462 54.000 0.203 0.000 0.875 148 D CB 1.249 42.173 40.800 0.207 0.000 1.192 148 D HN 0.116 nan 8.370 nan 0.000 0.450 149 I N 2.410 123.125 120.570 0.240 0.000 2.433 149 I HA 0.228 4.399 4.170 0.002 0.000 0.292 149 I C -0.195 175.830 176.117 -0.154 0.000 1.001 149 I CA -0.892 60.444 61.300 0.060 0.000 1.119 149 I CB 1.256 39.300 38.000 0.073 0.000 1.289 149 I HN 0.160 nan 8.210 nan 0.000 0.438 150 L N 7.796 128.664 121.223 -0.592 0.000 2.280 150 L HA 0.535 4.876 4.340 0.002 0.000 0.287 150 L C -0.403 176.168 176.870 -0.498 0.000 1.023 150 L CA -0.049 54.256 54.840 -0.892 0.000 0.819 150 L CB 0.779 41.822 42.059 -1.694 0.000 1.212 150 L HN 0.376 nan 8.230 nan 0.000 0.420 151 I N 6.037 126.387 120.570 -0.367 0.000 2.311 151 I HA 0.257 4.428 4.170 0.002 0.000 0.297 151 I C 0.586 176.531 176.117 -0.287 0.000 1.131 151 I CA -0.098 61.052 61.300 -0.250 0.000 1.289 151 I CB 0.712 38.564 38.000 -0.247 0.000 1.446 151 I HN 0.795 nan 8.210 nan 0.000 0.524 152 A N 6.540 129.106 122.820 -0.423 0.000 2.437 152 A HA 0.276 4.597 4.320 0.002 0.000 0.303 152 A C -0.011 177.461 177.584 -0.186 0.000 1.324 152 A CA -0.340 51.288 52.037 -0.681 0.000 0.983 152 A CB -0.317 17.729 19.000 -1.589 0.000 1.142 152 A HN 0.804 nan 8.150 nan 0.000 0.541 153 C N 4.035 123.448 119.300 0.188 0.000 2.192 153 C HA 0.278 4.739 4.460 0.002 0.000 0.337 153 C C 0.968 176.178 174.990 0.366 0.000 1.103 153 C CA -0.716 58.426 59.018 0.207 0.000 1.581 153 C CB -1.652 26.179 27.740 0.151 0.000 2.070 153 C HN 0.934 nan 8.230 nan 0.000 0.485 154 N N 1.698 120.585 118.700 0.311 0.000 2.434 154 N HA 0.203 4.944 4.740 0.002 0.000 0.266 154 N C 0.343 175.948 175.510 0.159 0.000 1.223 154 N CA -0.065 53.197 53.050 0.352 0.000 0.972 154 N CB 0.363 39.033 38.487 0.305 0.000 1.207 154 N HN 0.551 nan 8.380 nan 0.000 0.525 155 K N -1.128 119.336 120.400 0.107 0.000 3.071 155 K HA -0.168 4.153 4.320 0.002 0.000 0.265 155 K C 0.477 177.092 176.600 0.024 0.000 1.060 155 K CA 0.778 57.092 56.287 0.044 0.000 0.767 155 K CB -2.059 30.457 32.500 0.028 0.000 1.241 155 K HN 0.657 nan 8.250 nan 0.000 0.486 156 S N 0.182 115.899 115.700 0.029 0.000 2.481 156 S HA -0.134 4.337 4.470 0.002 0.000 0.231 156 S C 1.585 176.190 174.600 0.007 0.000 0.996 156 S CA 0.852 59.064 58.200 0.021 0.000 0.942 156 S CB 0.053 63.270 63.200 0.027 0.000 0.768 156 S HN 0.509 nan 8.310 nan 0.000 0.520 157 E N 1.780 121.981 120.200 0.002 0.000 2.418 157 E HA 0.024 4.375 4.350 0.002 0.000 0.197 157 E C 0.585 177.204 176.600 0.033 0.000 1.026 157 E CA 0.068 56.476 56.400 0.012 0.000 0.862 157 E CB -0.465 29.238 29.700 0.006 0.000 0.799 157 E HN 0.542 nan 8.360 nan 0.000 0.518 158 L N 1.223 122.454 121.223 0.012 0.000 2.453 158 L HA 0.137 4.478 4.340 0.002 0.000 0.261 158 L C 1.570 178.436 176.870 -0.008 0.000 1.179 158 L CA -0.584 54.259 54.840 0.005 0.000 0.813 158 L CB 0.173 42.184 42.059 -0.080 0.000 1.110 158 L HN 0.043 nan 8.230 nan 0.000 0.466 159 F N -0.957 118.998 119.950 0.008 0.000 2.502 159 F HA -0.074 4.455 4.527 0.002 0.000 0.298 159 F C 1.935 177.741 175.800 0.009 0.000 1.111 159 F CA 0.658 58.663 58.000 0.008 0.000 1.445 159 F CB -1.025 37.978 39.000 0.006 0.000 1.081 159 F HN 0.522 nan 8.300 nan 0.000 0.558 160 T N -1.647 112.457 114.554 -0.750 0.000 3.107 160 T HA 0.488 4.839 4.350 0.002 0.000 0.249 160 T C 0.913 175.484 174.700 -0.217 0.000 1.096 160 T CA 0.126 61.907 62.100 -0.531 0.000 1.012 160 T CB -0.693 67.783 68.868 -0.652 0.000 0.977 160 T HN 0.418 nan 8.240 nan 0.000 0.527 161 A N 2.279 125.014 122.820 -0.141 0.000 2.488 161 A HA 0.541 4.862 4.320 0.002 0.000 0.249 161 A C 0.412 177.978 177.584 -0.028 0.000 1.083 161 A CA -0.440 51.560 52.037 -0.061 0.000 0.768 161 A CB 0.237 19.221 19.000 -0.028 0.000 1.017 161 A HN 0.243 nan 8.150 nan 0.000 0.496 162 R N 1.659 122.149 120.500 -0.017 0.000 2.598 162 R HA 0.555 4.896 4.340 0.002 0.000 0.279 162 R C -2.672 173.635 176.300 0.012 0.000 0.984 162 R CA -2.433 53.666 56.100 -0.001 0.000 0.999 162 R CB 0.298 30.597 30.300 -0.003 0.000 1.114 162 R HN 0.501 nan 8.270 nan 0.000 0.493 163 P HA 0.199 nan 4.420 nan 0.000 0.272 163 P C -2.027 175.285 177.300 0.021 0.000 1.223 163 P CA -1.381 61.734 63.100 0.025 0.000 0.784 163 P CB 0.204 31.919 31.700 0.024 0.000 0.923 164 P HA -0.223 nan 4.420 nan 0.000 0.216 164 P C 1.631 178.917 177.300 -0.024 0.000 1.150 164 P CA 1.979 65.081 63.100 0.004 0.000 0.843 164 P CB -0.388 31.316 31.700 0.006 0.000 0.787 165 S N -1.246 114.443 115.700 -0.018 0.000 2.382 165 S HA -0.155 4.316 4.470 0.002 0.000 0.228 165 S C 1.920 176.524 174.600 0.006 0.000 1.027 165 S CA 1.234 59.425 58.200 -0.015 0.000 0.991 165 S CB -1.085 62.111 63.200 -0.007 0.000 0.823 165 S HN 0.020 nan 8.310 nan 0.000 0.469 166 K N 0.774 121.180 120.400 0.010 0.000 2.167 166 K HA 0.271 4.592 4.320 0.002 0.000 0.203 166 K C 2.132 178.745 176.600 0.021 0.000 1.052 166 K CA 0.870 57.167 56.287 0.017 0.000 0.956 166 K CB -0.803 31.705 32.500 0.013 0.000 0.735 166 K HN 0.473 nan 8.250 nan 0.000 0.451 167 I N 1.356 121.934 120.570 0.014 0.000 2.202 167 I HA -0.158 4.013 4.170 0.002 0.000 0.242 167 I C 2.485 178.623 176.117 0.035 0.000 1.091 167 I CA 1.601 62.909 61.300 0.015 0.000 1.368 167 I CB -1.041 36.961 38.000 0.004 0.000 1.058 167 I HN 0.281 nan 8.210 nan 0.000 0.410 168 K N 0.990 121.404 120.400 0.023 0.000 2.020 168 K HA -0.240 4.081 4.320 0.002 0.000 0.212 168 K C 1.702 178.427 176.600 0.207 0.000 1.050 168 K CA 2.101 58.433 56.287 0.075 0.000 0.929 168 K CB -0.024 32.462 32.500 -0.023 0.000 0.714 168 K HN 0.212 nan 8.250 nan 0.000 0.443 169 D N 0.292 120.765 120.400 0.122 0.000 2.123 169 D HA -0.164 4.477 4.640 0.002 0.000 0.196 169 D C 1.804 178.154 176.300 0.082 0.000 0.992 169 D CA 1.417 55.479 54.000 0.103 0.000 0.833 169 D CB -0.356 40.477 40.800 0.055 0.000 0.954 169 D HN 0.390 nan 8.370 nan 0.000 0.455 170 A N 0.756 123.613 122.820 0.063 0.000 1.883 170 A HA -0.152 4.169 4.320 0.002 0.000 0.217 170 A C 2.405 180.017 177.584 0.046 0.000 1.186 170 A CA 1.063 53.123 52.037 0.039 0.000 0.624 170 A CB -0.867 18.147 19.000 0.022 0.000 0.822 170 A HN 0.220 nan 8.150 nan 0.000 0.444 171 L N -1.081 120.198 121.223 0.093 0.000 2.083 171 L HA -0.197 4.144 4.340 0.002 0.000 0.209 171 L C 2.643 179.540 176.870 0.045 0.000 1.083 171 L CA 1.736 56.633 54.840 0.095 0.000 0.752 171 L CB -0.447 41.726 42.059 0.190 0.000 0.899 171 L HN 0.563 nan 8.230 nan 0.000 0.433 172 E N -0.362 119.891 120.200 0.088 0.000 2.077 172 E HA -0.249 4.102 4.350 0.002 0.000 0.193 172 E C 2.327 178.920 176.600 -0.012 0.000 0.989 172 E CA 1.478 57.851 56.400 -0.045 0.000 0.800 172 E CB 0.062 29.747 29.700 -0.025 0.000 0.746 172 E HN 0.372 nan 8.360 nan 0.000 0.452 173 S N -0.023 115.675 115.700 -0.004 0.000 2.414 173 S HA -0.148 4.323 4.470 0.002 0.000 0.227 173 S C 1.924 176.497 174.600 -0.046 0.000 1.022 173 S CA 1.265 59.458 58.200 -0.013 0.000 0.958 173 S CB -0.078 63.120 63.200 -0.002 0.000 0.797 173 S HN 0.202 nan 8.310 nan 0.000 0.493 174 E N 1.328 121.493 120.200 -0.058 0.000 2.107 174 E HA 0.058 4.409 4.350 0.002 0.000 0.191 174 E C 1.756 178.269 176.600 -0.146 0.000 0.982 174 E CA 1.184 57.535 56.400 -0.082 0.000 0.809 174 E CB -0.574 29.088 29.700 -0.064 0.000 0.756 174 E HN 0.693 nan 8.360 nan 0.000 0.459 175 I N 0.540 120.967 120.570 -0.238 0.000 2.208 175 I HA -0.316 3.855 4.170 0.002 0.000 0.245 175 I C 2.438 178.340 176.117 -0.358 0.000 1.097 175 I CA 1.393 62.434 61.300 -0.432 0.000 1.363 175 I CB -0.282 37.154 38.000 -0.939 0.000 1.051 175 I HN 0.225 nan 8.210 nan 0.000 0.413 176 Q N 1.623 121.291 119.800 -0.219 0.000 2.050 176 Q HA -0.220 4.121 4.340 0.002 0.000 0.202 176 Q C 2.032 177.979 176.000 -0.089 0.000 0.980 176 Q CA 1.858 57.602 55.803 -0.098 0.000 0.840 176 Q CB -0.144 28.588 28.738 -0.011 0.000 0.898 176 Q HN 0.354 nan 8.270 nan 0.000 0.424 177 K N -0.690 119.660 120.400 -0.083 0.000 2.063 177 K HA -0.125 4.196 4.320 0.002 0.000 0.208 177 K C 2.070 178.625 176.600 -0.075 0.000 1.048 177 K CA 1.618 57.865 56.287 -0.065 0.000 0.928 177 K CB -0.330 32.136 32.500 -0.056 0.000 0.713 177 K HN 0.096 nan 8.250 nan 0.000 0.442 178 V N 2.007 121.860 119.914 -0.102 0.000 2.287 178 V HA -0.251 3.870 4.120 0.002 0.000 0.248 178 V C 2.237 178.272 176.094 -0.099 0.000 1.053 178 V CA 1.691 63.931 62.300 -0.101 0.000 1.027 178 V CB -0.443 31.302 31.823 -0.131 0.000 0.646 178 V HN 0.287 nan 8.190 nan 0.000 0.447 179 I N -0.118 120.378 120.570 -0.123 0.000 2.315 179 I HA -0.193 3.978 4.170 0.002 0.000 0.248 179 I C 2.541 178.624 176.117 -0.058 0.000 1.117 179 I CA 1.294 62.537 61.300 -0.096 0.000 1.404 179 I CB -0.395 37.542 38.000 -0.105 0.000 1.071 179 I HN 0.257 nan 8.210 nan 0.000 0.419 180 E N 0.587 120.756 120.200 -0.052 0.000 2.472 180 E HA -0.084 4.267 4.350 0.002 0.000 0.200 180 E C 1.402 177.983 176.600 -0.032 0.000 1.046 180 E CA 0.324 56.703 56.400 -0.035 0.000 0.871 180 E CB -0.458 29.223 29.700 -0.030 0.000 0.806 180 E HN 0.490 nan 8.360 nan 0.000 0.533 181 R N 1.102 121.580 120.500 -0.037 0.000 3.298 181 R HA 0.133 4.474 4.340 0.002 0.000 0.249 181 R C 1.034 177.318 176.300 -0.027 0.000 1.563 181 R CA -0.076 56.006 56.100 -0.030 0.000 1.378 181 R CB -0.317 29.963 30.300 -0.033 0.000 1.250 181 R HN 0.310 nan 8.270 nan 0.000 0.580 213 K N 6.122 125.917 120.400 -1.008 0.000 2.427 213 K HA 0.373 4.694 4.320 0.002 0.000 0.252 213 K C 0.212 176.190 176.600 -1.037 0.000 0.931 213 K CA -0.653 55.151 56.287 -0.805 0.000 0.793 213 K CB 1.548 33.836 32.500 -0.354 0.000 1.211 213 K HN 0.574 nan 8.250 nan 0.000 0.426 214 F N 1.194 120.810 119.950 -0.556 0.000 2.192 214 F HA -0.234 4.294 4.527 0.001 0.000 0.301 214 F C 2.163 177.833 175.800 -0.218 0.000 1.079 214 F CA 1.782 59.600 58.000 -0.302 0.000 1.303 214 F CB -0.610 38.341 39.000 -0.081 0.000 1.024 214 F HN 0.738 nan 8.300 nan 0.000 0.494 215 A N 0.045 122.844 122.820 -0.036 0.000 1.972 215 A HA -0.208 4.113 4.320 0.002 0.000 0.219 215 A C 1.847 179.388 177.584 -0.071 0.000 1.169 215 A CA 1.852 53.869 52.037 -0.033 0.000 0.635 215 A CB -1.030 17.950 19.000 -0.034 0.000 0.810 215 A HN 0.536 nan 8.150 nan 0.000 0.446 216 N N -0.661 117.947 118.700 -0.153 0.000 2.467 216 N HA 0.119 4.861 4.740 0.002 0.000 0.184 216 N C -0.395 175.056 175.510 -0.100 0.000 1.106 216 N CA -0.538 52.433 53.050 -0.132 0.000 0.892 216 N CB 0.023 38.404 38.487 -0.177 0.000 0.969 216 N HN 0.226 nan 8.380 nan 0.000 0.454 217 L N 1.563 122.735 121.223 -0.085 0.000 2.479 217 L HA -0.035 4.306 4.340 0.002 0.000 0.270 217 L C 1.671 178.553 176.870 0.019 0.000 1.236 217 L CA 0.593 55.435 54.840 0.003 0.000 0.823 217 L CB 0.405 42.516 42.059 0.086 0.000 1.098 217 L HN 0.102 nan 8.230 nan 0.000 0.500 218 E N 0.855 121.075 120.200 0.034 0.000 2.107 218 E HA 0.019 4.370 4.350 0.002 0.000 0.191 218 E C 0.469 177.092 176.600 0.039 0.000 0.982 218 E CA 0.791 57.208 56.400 0.029 0.000 0.809 218 E CB -0.135 29.581 29.700 0.026 0.000 0.756 218 E HN 0.638 nan 8.360 nan 0.000 0.459 219 A N 1.619 124.476 122.820 0.061 0.000 2.257 219 A HA 0.362 4.683 4.320 0.002 0.000 0.289 219 A C 0.430 178.061 177.584 0.079 0.000 1.095 219 A CA -0.148 51.931 52.037 0.071 0.000 0.836 219 A CB 0.543 19.596 19.000 0.088 0.000 1.111 219 A HN 0.137 nan 8.150 nan 0.000 0.497 220 S N -0.406 115.347 115.700 0.088 0.000 2.584 220 S HA 0.523 4.994 4.470 0.002 0.000 0.273 220 S C -0.487 174.172 174.600 0.098 0.000 1.311 220 S CA -0.449 57.806 58.200 0.093 0.000 1.034 220 S CB 0.810 64.076 63.200 0.109 0.000 0.939 220 S HN 0.928 nan 8.310 nan 0.000 0.513 221 V N 3.606 123.545 119.914 0.042 0.000 2.443 221 V HA 0.583 4.704 4.120 0.002 0.000 0.293 221 V C -0.084 175.928 176.094 -0.137 0.000 1.021 221 V CA -0.679 61.581 62.300 -0.065 0.000 0.848 221 V CB 1.095 32.819 31.823 -0.165 0.000 0.998 221 V HN 1.011 nan 8.190 nan 0.000 0.424 222 V N 1.874 121.675 119.914 -0.189 0.000 2.864 222 V HA 1.056 5.177 4.120 0.002 0.000 0.314 222 V C -0.026 175.782 176.094 -0.477 0.000 1.073 222 V CA -0.859 61.245 62.300 -0.328 0.000 0.956 222 V CB 1.929 33.596 31.823 -0.261 0.000 1.023 222 V HN 1.063 nan 8.190 nan 0.000 0.435 223 A N 3.163 125.643 122.820 -0.567 0.000 2.343 223 A HA 0.944 5.265 4.320 0.002 0.000 0.316 223 A C -1.309 175.960 177.584 -0.526 0.000 1.104 223 A CA -0.378 51.402 52.037 -0.428 0.000 0.768 223 A CB 0.870 19.707 19.000 -0.271 0.000 1.213 223 A HN 0.822 nan 8.150 nan 0.000 0.456 224 F N 0.488 120.460 119.950 0.037 0.000 2.578 224 F HA 0.403 4.931 4.527 0.002 0.000 0.311 224 F C 0.514 176.505 175.800 0.319 0.000 1.094 224 F CA -0.645 57.452 58.000 0.163 0.000 0.923 224 F CB 2.007 41.145 39.000 0.230 0.000 1.230 224 F HN 0.804 nan 8.300 nan 0.000 0.450 225 E N 1.058 121.494 120.200 0.393 0.000 2.392 225 E HA 0.652 5.003 4.350 0.002 0.000 0.259 225 E C -0.116 176.515 176.600 0.053 0.000 1.108 225 E CA -0.523 56.026 56.400 0.247 0.000 0.916 225 E CB 1.187 30.949 29.700 0.103 0.000 0.989 225 E HN 0.787 nan 8.360 nan 0.000 0.432 226 G N -0.188 108.538 108.800 -0.123 0.000 2.523 226 G HA2 0.394 4.355 3.960 0.002 0.000 0.291 226 G HA3 0.394 4.355 3.960 0.002 0.000 0.291 226 G C -1.579 173.068 174.900 -0.421 0.000 1.450 226 G CA -0.572 44.066 45.100 -0.770 0.000 0.790 226 G HN 0.469 nan 8.290 nan 0.000 0.496 227 S N 0.374 115.822 115.700 -0.420 0.000 2.774 227 S HA 0.403 4.874 4.470 0.002 0.000 0.297 227 S C 1.272 175.780 174.600 -0.152 0.000 1.143 227 S CA -0.761 57.334 58.200 -0.175 0.000 1.090 227 S CB 0.348 63.483 63.200 -0.109 0.000 1.019 227 S HN 0.456 nan 8.310 nan 0.000 0.482 228 I N 4.803 125.353 120.570 -0.032 0.000 2.127 228 I HA -0.188 3.983 4.170 0.002 0.000 0.241 228 I C 2.207 178.327 176.117 0.005 0.000 1.075 228 I CA 1.627 62.945 61.300 0.031 0.000 1.334 228 I CB -1.514 36.559 38.000 0.122 0.000 1.040 228 I HN 0.740 nan 8.210 nan 0.000 0.405 229 N N 0.543 119.250 118.700 0.012 0.000 2.132 229 N HA -0.211 4.530 4.740 0.002 0.000 0.191 229 N C 1.264 176.769 175.510 -0.009 0.000 1.015 229 N CA 1.068 54.122 53.050 0.007 0.000 0.864 229 N CB 0.031 38.526 38.487 0.013 0.000 1.006 229 N HN 0.342 nan 8.380 nan 0.000 0.430 230 K N 0.615 120.997 120.400 -0.029 0.000 2.358 230 K HA 0.165 4.486 4.320 0.002 0.000 0.197 230 K C -0.106 176.464 176.600 -0.050 0.000 1.025 230 K CA 0.019 56.284 56.287 -0.036 0.000 1.104 230 K CB 0.632 33.105 32.500 -0.045 0.000 0.855 230 K HN 0.173 nan 8.250 nan 0.000 0.531 231 R N 1.189 121.655 120.500 -0.058 0.000 3.525 231 R HA -0.167 4.174 4.340 0.002 0.000 0.276 231 R C -0.726 175.513 176.300 -0.102 0.000 1.116 231 R CA 0.740 56.801 56.100 -0.065 0.000 0.745 231 R CB -2.036 28.244 30.300 -0.034 0.000 1.185 231 R HN 0.117 nan 8.270 nan 0.000 0.454 232 K N 1.205 121.512 120.400 -0.155 0.000 2.419 232 K HA 0.275 4.596 4.320 0.002 0.000 0.244 232 K C 0.722 177.112 176.600 -0.350 0.000 1.045 232 K CA -0.270 55.902 56.287 -0.192 0.000 1.004 232 K CB 0.587 32.996 32.500 -0.151 0.000 1.376 232 K HN 0.333 nan 8.250 nan 0.000 0.460 233 I N -1.427 118.931 120.570 -0.353 0.000 3.658 233 I HA 0.198 4.369 4.170 0.002 0.000 0.328 233 I C 0.846 176.789 176.117 -0.289 0.000 1.567 233 I CA -0.265 60.705 61.300 -0.550 0.000 1.078 233 I CB 1.163 38.915 38.000 -0.413 0.000 1.267 233 I HN 0.077 nan 8.210 nan 0.000 0.495 234 S N 1.150 116.719 115.700 -0.218 0.000 2.387 234 S HA -0.202 4.269 4.470 0.002 0.000 0.230 234 S C 1.868 176.397 174.600 -0.119 0.000 1.035 234 S CA 1.996 60.121 58.200 -0.126 0.000 1.014 234 S CB -0.240 62.890 63.200 -0.116 0.000 0.836 234 S HN 0.663 nan 8.310 nan 0.000 0.466 235 Q N -0.773 118.907 119.800 -0.200 0.000 2.172 235 Q HA -0.094 4.247 4.340 0.002 0.000 0.200 235 Q C 1.899 177.887 176.000 -0.020 0.000 0.964 235 Q CA 1.006 56.646 55.803 -0.272 0.000 0.855 235 Q CB -0.131 28.347 28.738 -0.433 0.000 0.918 235 Q HN 0.611 nan 8.270 nan 0.000 0.444 236 W N 1.268 122.529 121.300 -0.065 0.000 2.354 236 W HA -0.065 4.596 4.660 0.003 0.000 0.315 236 W C 2.123 178.706 176.519 0.108 0.000 1.206 236 W CA 0.576 57.946 57.345 0.040 0.000 1.290 236 W CB -0.907 28.571 29.460 0.032 0.000 1.152 236 W HN 0.140 nan 8.180 nan 0.000 0.489 237 R N 0.212 120.878 120.500 0.277 0.000 2.105 237 R HA -0.193 4.148 4.340 0.002 0.000 0.239 237 R C 2.017 178.402 176.300 0.141 0.000 1.135 237 R CA 1.801 58.009 56.100 0.181 0.000 0.967 237 R CB -0.647 29.709 30.300 0.094 0.000 0.861 237 R HN 0.327 nan 8.270 nan 0.000 0.442 238 E N 0.098 120.357 120.200 0.098 0.000 2.051 238 E HA -0.239 4.112 4.350 0.002 0.000 0.192 238 E C 1.782 178.458 176.600 0.127 0.000 0.991 238 E CA 1.253 57.689 56.400 0.060 0.000 0.799 238 E CB -0.194 29.493 29.700 -0.022 0.000 0.748 238 E HN 0.429 nan 8.360 nan 0.000 0.449 239 W N 1.137 122.439 121.300 0.003 0.000 2.358 239 W HA -0.157 4.503 4.660 0.001 0.000 0.303 239 W C 1.872 178.424 176.519 0.055 0.000 1.208 239 W CA 1.653 59.033 57.345 0.058 0.000 1.274 239 W CB -0.162 29.381 29.460 0.140 0.000 1.138 239 W HN 0.068 nan 8.180 nan 0.000 0.515 240 I N 0.483 121.297 120.570 0.408 0.000 2.113 240 I HA -0.344 3.828 4.170 0.002 0.000 0.238 240 I C 2.210 178.328 176.117 0.002 0.000 1.070 240 I CA 2.202 63.630 61.300 0.212 0.000 1.332 240 I CB -0.832 37.333 38.000 0.276 0.000 1.044 240 I HN -0.046 nan 8.210 nan 0.000 0.402 241 D N 0.615 121.036 120.400 0.035 0.000 2.158 241 D HA -0.282 4.359 4.640 0.002 0.000 0.197 241 D C 2.139 178.402 176.300 -0.061 0.000 0.995 241 D CA 1.491 55.489 54.000 -0.004 0.000 0.846 241 D CB -0.024 40.786 40.800 0.016 0.000 0.941 241 D HN 0.320 nan 8.370 nan 0.000 0.456 242 E N -0.535 119.604 120.200 -0.101 0.000 2.072 242 E HA -0.206 4.145 4.350 0.002 0.000 0.191 242 E C 1.697 178.158 176.600 -0.232 0.000 0.985 242 E CA 0.836 57.145 56.400 -0.151 0.000 0.801 242 E CB 0.166 29.771 29.700 -0.158 0.000 0.750 242 E HN 0.108 nan 8.360 nan 0.000 0.452 243 K N 0.380 120.545 120.400 -0.391 0.000 2.062 243 K HA 0.019 4.340 4.320 0.002 0.000 0.205 243 K C 1.541 178.009 176.600 -0.220 0.000 1.051 243 K CA 0.381 56.415 56.287 -0.423 0.000 0.941 243 K CB -0.418 31.622 32.500 -0.766 0.000 0.719 243 K HN 0.198 nan 8.250 nan 0.000 0.440 244 L N 0.000 121.130 121.223 -0.154 0.000 2.949 244 L HA 0.000 4.341 4.340 0.002 0.000 0.249 244 L CA 0.000 54.803 54.840 -0.061 0.000 0.813 244 L CB 0.000 42.047 42.059 -0.019 0.000 0.961 244 L HN 0.000 nan 8.230 nan 0.000 0.502