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 2ztb_1_A DATA FIRST_RESID 52 DATA SEQUENCE DVIREYLMFN ELSALSSSPE SVRSRFSSIY GTNPDGIALN NETYFNAVKP DATA SEQUENCE PITAQYGYYC YKNVGTVQYV NRPTDINPNV ILAQDTLTNN TNEPFTTTIT DATA SEQUENCE ITGSFTNTST VTSSTTTGFK FTSKLSIKKV FEIGGEVSFS TTIGTSETTT DATA SEQUENCE ETITVSKSVT VTVPAQSRRT IQLTAKIAKE SADFSAPITV DGYFGANFPK DATA SEQUENCE RVGPGGHYFW FNPARDVLNT TSGTLRGTVT NVSSFDFQTI VQPARSL 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 52 D HA 0.000 nan 4.640 nan 0.000 0.175 52 D C 0.000 176.238 176.300 -0.103 0.000 2.045 52 D CA 0.000 53.945 54.000 -0.092 0.000 0.868 52 D CB 0.000 40.746 40.800 -0.090 0.000 0.688 53 V N 2.787 122.651 119.914 -0.083 0.000 2.322 53 V HA 0.454 4.575 4.120 0.001 0.000 0.258 53 V C 0.502 176.548 176.094 -0.081 0.000 1.074 53 V CA -0.346 61.905 62.300 -0.082 0.000 0.909 53 V CB -0.097 31.686 31.823 -0.066 0.000 1.090 53 V HN 0.365 nan 8.190 nan 0.000 0.486 54 I N 4.702 125.213 120.570 -0.099 0.000 2.392 54 I HA 0.642 4.813 4.170 0.001 0.000 0.295 54 I C 0.280 176.393 176.117 -0.007 0.000 0.985 54 I CA -0.407 60.853 61.300 -0.066 0.000 1.221 54 I CB 1.604 39.518 38.000 -0.144 0.000 1.366 54 I HN 0.538 nan 8.210 nan 0.000 0.467 55 R N 6.085 126.600 120.500 0.026 0.000 2.605 55 R HA 0.356 4.696 4.340 0.001 0.000 0.291 55 R C -1.521 174.815 176.300 0.060 0.000 1.226 55 R CA -0.391 55.727 56.100 0.030 0.000 0.981 55 R CB 1.149 31.383 30.300 -0.109 0.000 1.215 55 R HN 0.819 nan 8.270 nan 0.000 0.428 56 E N 2.706 123.014 120.200 0.181 0.000 2.446 56 E HA 0.288 4.639 4.350 0.001 0.000 0.276 56 E C -1.134 175.607 176.600 0.234 0.000 0.969 56 E CA -1.069 55.404 56.400 0.123 0.000 0.800 56 E CB 0.857 30.609 29.700 0.086 0.000 1.341 56 E HN 0.172 nan 8.360 nan 0.000 0.460 57 Y N 0.478 120.847 120.300 0.115 0.000 2.597 57 Y HA 0.117 4.667 4.550 0.001 0.000 0.336 57 Y C 0.439 176.297 175.900 -0.069 0.000 1.216 57 Y CA -0.491 57.584 58.100 -0.043 0.000 1.463 57 Y CB 0.142 38.560 38.460 -0.071 0.000 1.303 57 Y HN 0.413 nan 8.280 nan 0.000 0.576 58 L N 4.792 126.048 121.223 0.055 0.000 2.349 58 L HA 0.348 4.689 4.340 0.001 0.000 0.275 58 L C -0.566 176.239 176.870 -0.107 0.000 1.115 58 L CA -0.258 54.565 54.840 -0.028 0.000 0.820 58 L CB 0.263 42.297 42.059 -0.041 0.000 1.135 58 L HN 0.470 nan 8.230 nan 0.000 0.445 59 M N 4.045 123.603 119.600 -0.070 0.000 2.644 59 M HA 0.246 4.726 4.480 0.001 0.000 0.316 59 M C 0.730 176.998 176.300 -0.054 0.000 1.200 59 M CA -0.241 55.020 55.300 -0.066 0.000 0.944 59 M CB 1.310 33.923 32.600 0.021 0.000 1.691 59 M HN 0.553 nan 8.290 nan 0.000 0.471 60 F N 1.366 121.346 119.950 0.051 0.000 2.216 60 F HA -0.217 4.310 4.527 0.001 0.000 0.300 60 F C 1.931 177.749 175.800 0.030 0.000 1.085 60 F CA 1.621 59.660 58.000 0.065 0.000 1.326 60 F CB -0.213 38.861 39.000 0.122 0.000 1.027 60 F HN 0.719 nan 8.300 nan 0.000 0.497 61 N N -0.218 118.602 118.700 0.199 0.000 2.521 61 N HA -0.079 4.661 4.740 0.001 0.000 0.188 61 N C 0.881 176.413 175.510 0.036 0.000 1.146 61 N CA 0.422 53.537 53.050 0.109 0.000 0.893 61 N CB -0.169 38.373 38.487 0.092 0.000 0.975 61 N HN 0.376 nan 8.380 nan 0.000 0.451 62 E N -0.335 119.875 120.200 0.017 0.000 2.526 62 E HA 0.081 4.431 4.350 0.001 0.000 0.208 62 E C 0.902 177.442 176.600 -0.100 0.000 0.997 62 E CA -0.289 56.068 56.400 -0.071 0.000 0.961 62 E CB 0.341 30.006 29.700 -0.059 0.000 1.030 62 E HN 0.171 nan 8.360 nan 0.000 0.483 63 L N 1.358 122.578 121.223 -0.005 0.000 2.079 63 L HA -0.216 4.124 4.340 0.001 0.000 0.210 63 L C 2.458 179.295 176.870 -0.055 0.000 1.081 63 L CA 2.017 56.865 54.840 0.013 0.000 0.752 63 L CB -0.863 41.251 42.059 0.092 0.000 0.896 63 L HN 0.148 nan 8.230 nan 0.000 0.433 64 S N -1.093 114.564 115.700 -0.072 0.000 2.419 64 S HA -0.190 4.281 4.470 0.001 0.000 0.235 64 S C 2.083 176.583 174.600 -0.166 0.000 1.019 64 S CA 0.874 59.018 58.200 -0.092 0.000 0.982 64 S CB -0.673 62.485 63.200 -0.070 0.000 0.789 64 S HN 0.361 nan 8.310 nan 0.000 0.490 65 A N 1.026 123.660 122.820 -0.309 0.000 2.067 65 A HA 0.265 4.585 4.320 0.001 0.000 0.219 65 A C 1.605 178.914 177.584 -0.457 0.000 1.158 65 A CA 0.760 52.433 52.037 -0.606 0.000 0.661 65 A CB -0.325 17.855 19.000 -1.367 0.000 0.801 65 A HN 0.494 nan 8.150 nan 0.000 0.452 66 L N -0.107 120.985 121.223 -0.218 0.000 2.848 66 L HA 0.224 4.565 4.340 0.001 0.000 0.240 66 L C 0.748 177.601 176.870 -0.028 0.000 1.232 66 L CA 0.543 55.365 54.840 -0.030 0.000 1.031 66 L CB -1.130 40.962 42.059 0.055 0.000 1.338 66 L HN 0.363 nan 8.230 nan 0.000 0.509 67 S N -0.755 114.911 115.700 -0.056 0.000 3.445 67 S HA -0.171 4.299 4.470 0.001 0.000 0.319 67 S C 0.858 175.438 174.600 -0.033 0.000 1.209 67 S CA 1.064 59.242 58.200 -0.037 0.000 0.934 67 S CB -1.143 62.046 63.200 -0.018 0.000 0.999 67 S HN 0.585 nan 8.310 nan 0.000 0.582 68 S N 0.066 115.744 115.700 -0.037 0.000 2.810 68 S HA 0.917 5.387 4.470 0.001 0.000 0.315 68 S C -0.136 174.450 174.600 -0.022 0.000 1.138 68 S CA -0.213 57.968 58.200 -0.033 0.000 0.889 68 S CB 2.224 65.397 63.200 -0.045 0.000 1.236 68 S HN 0.826 nan 8.310 nan 0.000 0.548 69 S N -0.774 114.915 115.700 -0.017 0.000 2.596 69 S HA 0.533 5.003 4.470 0.001 0.000 0.270 69 S C -2.917 171.678 174.600 -0.009 0.000 1.155 69 S CA -1.244 56.945 58.200 -0.017 0.000 0.827 69 S CB 1.113 64.303 63.200 -0.017 0.000 1.130 69 S HN 0.291 nan 8.310 nan 0.000 0.467 70 P HA -0.034 nan 4.420 nan 0.000 0.218 70 P C 0.854 178.264 177.300 0.183 0.000 1.148 70 P CA 1.288 64.316 63.100 -0.120 0.000 0.822 70 P CB 0.039 31.093 31.700 -1.077 0.000 0.784 71 E N -0.547 119.751 120.200 0.163 0.000 2.106 71 E HA -0.127 4.223 4.350 0.001 0.000 0.192 71 E C 2.146 178.770 176.600 0.041 0.000 0.984 71 E CA 1.634 58.118 56.400 0.141 0.000 0.806 71 E CB -0.844 28.915 29.700 0.097 0.000 0.750 71 E HN 0.313 nan 8.360 nan 0.000 0.458 72 S N -0.363 115.350 115.700 0.021 0.000 2.414 72 S HA -0.057 4.413 4.470 0.001 0.000 0.227 72 S C 2.102 176.686 174.600 -0.027 0.000 1.022 72 S CA 0.667 58.859 58.200 -0.013 0.000 0.958 72 S CB -0.345 62.838 63.200 -0.029 0.000 0.797 72 S HN 0.072 nan 8.310 nan 0.000 0.493 73 V N 2.338 122.245 119.914 -0.013 0.000 2.307 73 V HA -0.088 4.032 4.120 0.001 0.000 0.245 73 V C 2.953 179.138 176.094 0.152 0.000 1.045 73 V CA 2.069 64.348 62.300 -0.035 0.000 1.024 73 V CB -0.826 30.956 31.823 -0.068 0.000 0.651 73 V HN 0.515 nan 8.190 nan 0.000 0.449 74 R N -0.111 120.508 120.500 0.198 0.000 2.091 74 R HA -0.197 4.144 4.340 0.001 0.000 0.238 74 R C 2.595 178.960 176.300 0.109 0.000 1.136 74 R CA 1.937 58.134 56.100 0.162 0.000 0.959 74 R CB -0.427 29.811 30.300 -0.102 0.000 0.856 74 R HN 0.491 nan 8.270 nan 0.000 0.437 75 S N -0.014 115.705 115.700 0.033 0.000 2.402 75 S HA -0.058 4.412 4.470 0.001 0.000 0.229 75 S C 1.944 176.561 174.600 0.028 0.000 1.021 75 S CA 0.658 58.866 58.200 0.014 0.000 0.974 75 S CB -0.090 63.100 63.200 -0.017 0.000 0.800 75 S HN 0.333 nan 8.310 nan 0.000 0.484 76 R N -0.306 120.192 120.500 -0.004 0.000 2.075 76 R HA -0.012 4.329 4.340 0.001 0.000 0.232 76 R C 2.002 178.290 176.300 -0.020 0.000 1.126 76 R CA 1.387 57.445 56.100 -0.071 0.000 0.963 76 R CB -0.911 29.281 30.300 -0.181 0.000 0.858 76 R HN 0.520 nan 8.270 nan 0.000 0.435 77 F N 0.615 120.624 119.950 0.098 0.000 2.134 77 F HA -0.242 4.285 4.527 0.001 0.000 0.299 77 F C 2.936 178.931 175.800 0.325 0.000 1.097 77 F CA 1.456 59.621 58.000 0.275 0.000 1.264 77 F CB -0.345 38.808 39.000 0.256 0.000 1.001 77 F HN 0.050 nan 8.300 nan 0.000 0.479 78 S N -0.677 115.250 115.700 0.378 0.000 2.370 78 S HA -0.213 4.257 4.470 0.001 0.000 0.226 78 S C 2.300 176.990 174.600 0.150 0.000 1.033 78 S CA 1.873 60.229 58.200 0.261 0.000 1.011 78 S CB -0.463 62.815 63.200 0.130 0.000 0.852 78 S HN 0.303 nan 8.310 nan 0.000 0.457 79 S N 0.937 116.679 115.700 0.070 0.000 2.368 79 S HA 0.056 4.527 4.470 0.001 0.000 0.224 79 S C 1.735 176.291 174.600 -0.075 0.000 1.029 79 S CA 1.328 59.522 58.200 -0.011 0.000 0.988 79 S CB -0.375 62.800 63.200 -0.041 0.000 0.838 79 S HN 0.533 nan 8.310 nan 0.000 0.462 80 I N -0.547 119.958 120.570 -0.109 0.000 2.252 80 I HA -0.168 4.002 4.170 0.001 0.000 0.245 80 I C 1.569 177.344 176.117 -0.570 0.000 1.102 80 I CA 1.426 62.504 61.300 -0.369 0.000 1.385 80 I CB -0.195 37.511 38.000 -0.491 0.000 1.064 80 I HN 0.304 nan 8.210 nan 0.000 0.414 81 Y N -0.223 120.009 120.300 -0.113 0.000 2.442 81 Y HA 0.301 4.851 4.550 0.001 0.000 0.250 81 Y C 1.831 177.614 175.900 -0.195 0.000 1.113 81 Y CA 0.429 58.353 58.100 -0.292 0.000 1.273 81 Y CB 0.724 38.823 38.460 -0.603 0.000 1.138 81 Y HN 0.217 nan 8.280 nan 0.000 0.522 82 G N 0.412 109.226 108.800 0.023 0.000 2.157 82 G HA2 -0.238 3.723 3.960 0.001 0.000 0.248 82 G HA3 -0.238 3.723 3.960 0.001 0.000 0.248 82 G C 0.099 175.038 174.900 0.064 0.000 0.979 82 G CA 0.412 45.520 45.100 0.013 0.000 0.650 82 G HN 0.254 nan 8.290 nan 0.000 0.529 83 T N -0.008 114.639 114.554 0.155 0.000 2.952 83 T HA 0.475 4.825 4.350 0.001 0.000 0.305 83 T C -0.491 174.407 174.700 0.329 0.000 1.064 83 T CA -0.598 61.625 62.100 0.205 0.000 1.008 83 T CB 1.667 70.661 68.868 0.209 0.000 1.078 83 T HN 0.309 nan 8.240 nan 0.000 0.459 84 N N 4.280 123.090 118.700 0.183 0.000 2.452 84 N HA 0.209 4.949 4.740 0.001 0.000 0.266 84 N C -2.227 173.296 175.510 0.022 0.000 1.209 84 N CA -1.299 51.809 53.050 0.096 0.000 0.929 84 N CB 0.509 38.999 38.487 0.006 0.000 1.063 84 N HN 0.236 nan 8.380 nan 0.000 0.472 85 P HA 0.113 nan 4.420 nan 0.000 0.272 85 P C -0.191 176.917 177.300 -0.321 0.000 1.230 85 P CA -0.221 62.486 63.100 -0.655 0.000 0.788 85 P CB 0.924 31.936 31.700 -1.148 0.000 0.949 86 D N 0.234 120.486 120.400 -0.246 0.000 2.117 86 D HA 0.031 4.672 4.640 0.001 0.000 0.198 86 D C 1.212 177.468 176.300 -0.072 0.000 0.982 86 D CA 1.563 55.497 54.000 -0.110 0.000 0.828 86 D CB -0.191 40.581 40.800 -0.047 0.000 0.967 86 D HN 0.607 nan 8.370 nan 0.000 0.464 87 G N -0.783 107.945 108.800 -0.119 0.000 2.682 87 G HA2 0.597 4.557 3.960 0.001 0.000 0.290 87 G HA3 0.597 4.557 3.960 0.001 0.000 0.290 87 G C -1.176 173.682 174.900 -0.070 0.000 1.425 87 G CA -0.653 44.460 45.100 0.021 0.000 0.807 87 G HN 0.132 nan 8.290 nan 0.000 0.482 88 I N -2.910 117.720 120.570 0.099 0.000 3.145 88 I HA 0.986 5.156 4.170 0.001 0.000 0.313 88 I C -0.386 175.871 176.117 0.233 0.000 1.122 88 I CA -1.558 59.807 61.300 0.108 0.000 0.987 88 I CB 2.385 40.585 38.000 0.333 0.000 1.236 88 I HN 1.033 nan 8.210 nan 0.000 0.453 89 A N 2.842 125.862 122.820 0.333 0.000 2.574 89 A HA 0.842 5.162 4.320 0.001 0.000 0.297 89 A C -1.972 175.738 177.584 0.210 0.000 1.062 89 A CA -0.469 51.751 52.037 0.305 0.000 0.686 89 A CB 1.937 20.995 19.000 0.097 0.000 1.285 89 A HN 0.851 nan 8.150 nan 0.000 0.403 90 L N 2.539 123.755 121.223 -0.011 0.000 2.516 90 L HA 0.506 4.846 4.340 0.001 0.000 0.267 90 L C 0.405 177.071 176.870 -0.340 0.000 0.957 90 L CA 0.076 54.636 54.840 -0.465 0.000 0.860 90 L CB 0.981 42.374 42.059 -1.109 0.000 1.265 90 L HN 0.958 nan 8.230 nan 0.000 0.403 91 N N 3.153 121.635 118.700 -0.363 0.000 1.414 91 N HA -0.377 4.363 4.740 0.001 0.000 0.142 91 N C 0.251 175.631 175.510 -0.218 0.000 0.587 91 N CA 2.393 55.219 53.050 -0.374 0.000 1.068 91 N CB -0.568 37.516 38.487 -0.672 0.000 1.317 91 N HN 0.849 nan 8.380 nan 0.000 0.463 92 N N 2.265 120.855 118.700 -0.184 0.000 2.235 92 N HA 0.184 4.924 4.740 0.001 0.000 0.209 92 N C -0.673 174.842 175.510 0.007 0.000 1.122 92 N CA 0.159 53.176 53.050 -0.055 0.000 0.845 92 N CB 0.461 38.938 38.487 -0.018 0.000 1.004 92 N HN 0.387 nan 8.380 nan 0.000 0.499 93 E N -0.427 119.804 120.200 0.052 0.000 2.281 93 E HA 0.454 4.804 4.350 0.001 0.000 0.262 93 E C -0.369 176.403 176.600 0.288 0.000 0.933 93 E CA -0.872 55.642 56.400 0.191 0.000 0.809 93 E CB 1.731 31.665 29.700 0.390 0.000 1.242 93 E HN 0.097 nan 8.360 nan 0.000 0.418 94 T N -1.670 112.998 114.554 0.190 0.000 2.901 94 T HA 0.589 4.939 4.350 0.001 0.000 0.293 94 T C -1.357 173.240 174.700 -0.172 0.000 1.084 94 T CA -0.667 61.493 62.100 0.100 0.000 1.008 94 T CB 0.996 69.856 68.868 -0.014 0.000 1.170 94 T HN 0.448 nan 8.240 nan 0.000 0.509 95 Y N 0.059 120.125 120.300 -0.391 0.000 2.553 95 Y HA 0.611 5.161 4.550 0.001 0.000 0.347 95 Y C -0.066 175.581 175.900 -0.421 0.000 1.019 95 Y CA -0.969 56.698 58.100 -0.723 0.000 1.032 95 Y CB 1.288 38.991 38.460 -1.262 0.000 1.284 95 Y HN 0.965 nan 8.280 nan 0.000 0.466 96 F N -0.597 119.295 119.950 -0.096 0.000 2.183 96 F HA -0.406 4.121 4.527 0.000 0.000 0.318 96 F C 0.439 176.182 175.800 -0.094 0.000 0.129 96 F CA 0.551 58.517 58.000 -0.058 0.000 0.912 96 F CB -0.887 38.117 39.000 0.007 0.000 4.135 96 F HN 0.535 nan 8.300 nan 0.000 0.137 97 N N 1.964 120.759 118.700 0.159 0.000 2.895 97 N HA 0.498 5.238 4.740 0.001 0.000 0.277 97 N C -0.723 174.792 175.510 0.008 0.000 1.185 97 N CA 0.701 53.776 53.050 0.042 0.000 1.106 97 N CB -0.090 38.415 38.487 0.029 0.000 1.422 97 N HN 0.857 nan 8.380 nan 0.000 0.521 98 A N 1.654 124.463 122.820 -0.018 0.000 2.311 98 A HA 0.576 4.896 4.320 0.001 0.000 0.334 98 A C -0.200 177.351 177.584 -0.055 0.000 1.139 98 A CA -0.710 51.301 52.037 -0.044 0.000 0.830 98 A CB 1.031 20.003 19.000 -0.047 0.000 1.234 98 A HN 0.256 nan 8.150 nan 0.000 0.483 99 V N 1.643 121.506 119.914 -0.086 0.000 2.637 99 V HA 0.170 4.290 4.120 0.001 0.000 0.296 99 V C 0.201 176.242 176.094 -0.088 0.000 1.046 99 V CA 0.441 62.688 62.300 -0.090 0.000 1.066 99 V CB 0.742 32.459 31.823 -0.176 0.000 0.968 99 V HN 0.865 nan 8.190 nan 0.000 0.483 100 K N 5.731 126.098 120.400 -0.056 0.000 2.270 100 K HA 0.570 4.890 4.320 0.001 0.000 0.255 100 K C -2.311 174.268 176.600 -0.036 0.000 0.936 100 K CA -1.390 54.869 56.287 -0.046 0.000 0.809 100 K CB 1.271 33.749 32.500 -0.037 0.000 1.131 100 K HN 0.503 nan 8.250 nan 0.000 0.427 101 P HA 0.168 nan 4.420 nan 0.000 0.272 101 P C -2.674 174.597 177.300 -0.048 0.000 1.230 101 P CA -1.381 61.697 63.100 -0.037 0.000 0.788 101 P CB -0.296 31.385 31.700 -0.031 0.000 0.949 102 P HA -0.067 nan 4.420 nan 0.000 0.259 102 P C 1.305 178.596 177.300 -0.014 0.000 1.163 102 P CA 0.414 63.496 63.100 -0.029 0.000 0.760 102 P CB 0.126 31.821 31.700 -0.008 0.000 0.762 103 I N 1.492 122.051 120.570 -0.018 0.000 2.700 103 I HA -0.192 3.979 4.170 0.001 0.000 0.261 103 I C 1.467 177.843 176.117 0.432 0.000 1.219 103 I CA 1.555 62.957 61.300 0.170 0.000 1.463 103 I CB -1.326 36.566 38.000 -0.181 0.000 1.092 103 I HN 0.217 nan 8.210 nan 0.000 0.452 104 T N -0.325 114.373 114.554 0.240 0.000 2.857 104 T HA 0.144 4.495 4.350 0.001 0.000 0.266 104 T C 2.046 176.592 174.700 -0.255 0.000 1.048 104 T CA 0.926 63.081 62.100 0.091 0.000 1.139 104 T CB -0.390 68.472 68.868 -0.010 0.000 0.874 104 T HN 0.471 nan 8.240 nan 0.000 0.455 105 A N 1.734 124.438 122.820 -0.194 0.000 1.874 105 A HA -0.014 4.307 4.320 0.001 0.000 0.214 105 A C 2.493 180.005 177.584 -0.120 0.000 1.189 105 A CA 1.081 53.005 52.037 -0.187 0.000 0.615 105 A CB -0.762 18.221 19.000 -0.028 0.000 0.830 105 A HN 0.525 nan 8.150 nan 0.000 0.443 106 Q N -1.315 118.420 119.800 -0.108 0.000 2.082 106 Q HA -0.252 4.088 4.340 0.001 0.000 0.211 106 Q C 1.395 177.177 176.000 -0.364 0.000 1.002 106 Q CA 2.300 57.941 55.803 -0.271 0.000 0.868 106 Q CB -0.382 28.108 28.738 -0.414 0.000 0.931 106 Q HN 0.870 nan 8.270 nan 0.000 0.414 107 Y N -1.350 118.924 120.300 -0.044 0.000 2.457 107 Y HA 0.281 4.832 4.550 0.001 0.000 0.263 107 Y C 1.176 176.949 175.900 -0.211 0.000 1.164 107 Y CA 0.261 58.326 58.100 -0.057 0.000 1.274 107 Y CB 0.831 39.311 38.460 0.033 0.000 1.097 107 Y HN 0.233 nan 8.280 nan 0.000 0.523 108 G N 0.078 108.755 108.800 -0.206 0.000 2.225 108 G HA2 -0.322 3.638 3.960 0.001 0.000 0.264 108 G HA3 -0.322 3.638 3.960 0.001 0.000 0.264 108 G C -0.775 173.768 174.900 -0.594 0.000 1.060 108 G CA -0.388 44.512 45.100 -0.333 0.000 0.833 108 G HN 0.376 nan 8.290 nan 0.000 0.498 109 Y N -0.272 119.596 120.300 -0.720 0.000 2.402 109 Y HA 0.636 5.186 4.550 0.000 0.000 0.332 109 Y C 0.558 176.146 175.900 -0.521 0.000 0.960 109 Y CA -0.961 56.795 58.100 -0.573 0.000 1.228 109 Y CB 0.848 38.844 38.460 -0.774 0.000 1.120 109 Y HN 0.273 nan 8.280 nan 0.000 0.491 110 Y N 0.841 121.189 120.300 0.080 0.000 2.631 110 Y HA 0.668 5.218 4.550 0.001 0.000 0.328 110 Y C -0.205 175.592 175.900 -0.172 0.000 1.118 110 Y CA -1.037 56.976 58.100 -0.144 0.000 1.206 110 Y CB 1.771 40.102 38.460 -0.213 0.000 1.337 110 Y HN 0.480 nan 8.280 nan 0.000 0.515 111 C N 1.672 120.785 119.300 -0.313 0.000 2.642 111 C HA 0.670 5.130 4.460 0.001 0.000 0.344 111 C C -1.834 172.964 174.990 -0.320 0.000 1.110 111 C CA -0.912 57.955 59.018 -0.253 0.000 1.298 111 C CB -0.768 26.808 27.740 -0.273 0.000 1.827 111 C HN 0.710 nan 8.230 nan 0.000 0.467 112 Y N 3.990 124.378 120.300 0.146 0.000 2.485 112 Y HA 0.599 5.149 4.550 0.001 0.000 0.345 112 Y C 0.168 176.128 175.900 0.100 0.000 0.998 112 Y CA -0.746 57.439 58.100 0.142 0.000 1.059 112 Y CB 1.442 39.974 38.460 0.120 0.000 1.234 112 Y HN 0.646 nan 8.280 nan 0.000 0.461 113 K N 1.161 121.707 120.400 0.242 0.000 2.123 113 K HA 0.722 5.042 4.320 0.001 0.000 0.259 113 K C -1.463 175.299 176.600 0.269 0.000 0.960 113 K CA -0.848 55.544 56.287 0.174 0.000 0.872 113 K CB 1.298 33.799 32.500 0.000 0.000 1.079 113 K HN 0.616 nan 8.250 nan 0.000 0.440 114 N N 0.511 119.337 118.700 0.211 0.000 2.242 114 N HA 0.329 5.070 4.740 0.001 0.000 0.292 114 N C -1.678 173.824 175.510 -0.013 0.000 1.125 114 N CA -0.891 52.229 53.050 0.116 0.000 0.783 114 N CB 2.419 40.930 38.487 0.040 0.000 1.558 114 N HN 0.288 nan 8.380 nan 0.000 0.472 115 V N 0.869 120.689 119.914 -0.156 0.000 2.435 115 V HA 0.723 4.843 4.120 0.001 0.000 0.290 115 V C 0.999 177.001 176.094 -0.152 0.000 1.030 115 V CA -0.544 61.600 62.300 -0.260 0.000 0.881 115 V CB 1.161 32.718 31.823 -0.445 0.000 0.983 115 V HN 0.806 nan 8.190 nan 0.000 0.445 116 G N 3.070 111.797 108.800 -0.121 0.000 2.509 116 G HA2 0.376 4.337 3.960 0.001 0.000 0.269 116 G HA3 0.376 4.337 3.960 0.001 0.000 0.269 116 G C 0.010 174.855 174.900 -0.090 0.000 1.416 116 G CA -0.397 44.653 45.100 -0.085 0.000 1.052 116 G HN 0.605 nan 8.290 nan 0.000 0.542 117 T N 0.478 114.992 114.554 -0.067 0.000 2.870 117 T HA 0.287 4.637 4.350 0.001 0.000 0.300 117 T C 0.413 175.066 174.700 -0.078 0.000 0.989 117 T CA -0.287 61.776 62.100 -0.062 0.000 1.139 117 T CB 1.239 70.086 68.868 -0.035 0.000 0.920 117 T HN 0.266 nan 8.240 nan 0.000 0.537 118 V N 5.410 125.256 119.914 -0.113 0.000 2.479 118 V HA 0.102 4.222 4.120 0.001 0.000 0.281 118 V C 0.423 176.403 176.094 -0.189 0.000 1.031 118 V CA -0.165 62.010 62.300 -0.208 0.000 1.038 118 V CB 0.373 31.968 31.823 -0.380 0.000 0.981 118 V HN 0.745 nan 8.190 nan 0.000 0.478 119 Q N 4.204 123.903 119.800 -0.167 0.000 2.293 119 Q HA 0.488 4.829 4.340 0.001 0.000 0.261 119 Q C -1.273 174.656 176.000 -0.118 0.000 0.960 119 Q CA -0.483 55.283 55.803 -0.063 0.000 0.882 119 Q CB 2.162 30.897 28.738 -0.004 0.000 1.275 119 Q HN 0.672 nan 8.270 nan 0.000 0.445 120 Y N 0.003 120.339 120.300 0.060 0.000 2.387 120 Y HA 0.516 5.066 4.550 0.000 0.000 0.336 120 Y C 0.130 176.065 175.900 0.059 0.000 1.067 120 Y CA -0.884 57.269 58.100 0.089 0.000 1.114 120 Y CB 1.710 40.194 38.460 0.040 0.000 1.208 120 Y HN 0.213 nan 8.280 nan 0.000 0.458 121 V N 3.221 123.264 119.914 0.215 0.000 2.482 121 V HA 0.248 4.369 4.120 0.001 0.000 0.295 121 V C -0.554 175.624 176.094 0.140 0.000 1.026 121 V CA -1.411 60.969 62.300 0.133 0.000 0.856 121 V CB 1.417 33.287 31.823 0.079 0.000 1.001 121 V HN 0.712 nan 8.190 nan 0.000 0.424 122 N N 4.178 122.949 118.700 0.119 0.000 2.458 122 N HA 0.187 4.928 4.740 0.001 0.000 0.258 122 N C 0.024 175.595 175.510 0.101 0.000 1.219 122 N CA 0.123 53.246 53.050 0.123 0.000 0.902 122 N CB 0.736 39.279 38.487 0.093 0.000 1.076 122 N HN 0.495 nan 8.380 nan 0.000 0.455 123 R N 2.204 122.773 120.500 0.114 0.000 2.536 123 R HA 0.449 4.790 4.340 0.001 0.000 0.279 123 R C -2.111 174.228 176.300 0.065 0.000 1.001 123 R CA -1.610 54.536 56.100 0.077 0.000 1.027 123 R CB 0.143 30.486 30.300 0.072 0.000 1.096 123 R HN 0.358 nan 8.270 nan 0.000 0.502 124 P HA 0.010 nan 4.420 nan 0.000 0.265 124 P C -0.516 176.800 177.300 0.027 0.000 1.193 124 P CA 0.402 63.522 63.100 0.033 0.000 0.765 124 P CB 0.361 32.076 31.700 0.025 0.000 0.823 125 T N 3.229 117.795 114.554 0.019 0.000 2.814 125 T HA 0.128 4.479 4.350 0.001 0.000 0.297 125 T C -0.076 174.629 174.700 0.008 0.000 0.956 125 T CA -0.036 62.064 62.100 -0.000 0.000 1.123 125 T CB -0.026 68.830 68.868 -0.021 0.000 0.902 125 T HN 0.290 nan 8.240 nan 0.000 0.528 126 D N 3.182 123.587 120.400 0.008 0.000 2.274 126 D HA 0.356 4.996 4.640 0.001 0.000 0.239 126 D C -0.134 176.193 176.300 0.045 0.000 1.104 126 D CA -0.206 53.808 54.000 0.023 0.000 0.840 126 D CB 1.420 42.232 40.800 0.019 0.000 1.100 126 D HN 0.414 nan 8.370 nan 0.000 0.477 127 I N 2.599 123.205 120.570 0.061 0.000 2.354 127 I HA 0.077 4.248 4.170 0.001 0.000 0.286 127 I C 0.372 176.519 176.117 0.051 0.000 1.007 127 I CA -0.749 60.611 61.300 0.099 0.000 1.167 127 I CB 1.065 39.155 38.000 0.150 0.000 1.320 127 I HN 0.058 nan 8.210 nan 0.000 0.458 128 N N 9.544 128.271 118.700 0.044 0.000 2.402 128 N HA 0.137 4.877 4.740 0.001 0.000 0.259 128 N C -1.546 173.940 175.510 -0.040 0.000 1.167 128 N CA -1.937 51.120 53.050 0.012 0.000 0.949 128 N CB 0.994 39.501 38.487 0.033 0.000 1.212 128 N HN 0.330 nan 8.380 nan 0.000 0.493 129 P HA 0.003 nan 4.420 nan 0.000 0.233 129 P C -0.623 176.611 177.300 -0.110 0.000 1.167 129 P CA 0.634 63.680 63.100 -0.089 0.000 0.770 129 P CB 0.481 32.149 31.700 -0.052 0.000 0.837 130 N N -0.739 117.914 118.700 -0.078 0.000 2.493 130 N HA 0.290 5.031 4.740 0.001 0.000 0.279 130 N C -1.925 173.565 175.510 -0.033 0.000 1.082 130 N CA -0.248 52.762 53.050 -0.066 0.000 0.963 130 N CB 2.861 41.322 38.487 -0.044 0.000 1.627 130 N HN -0.329 nan 8.380 nan 0.000 0.499 131 V N 3.621 123.519 119.914 -0.027 0.000 2.711 131 V HA 0.390 4.510 4.120 0.001 0.000 0.304 131 V C -0.468 175.647 176.094 0.035 0.000 1.097 131 V CA -0.750 61.563 62.300 0.022 0.000 0.906 131 V CB 2.250 34.108 31.823 0.058 0.000 1.015 131 V HN 0.469 nan 8.190 nan 0.000 0.427 132 I N 5.907 126.504 120.570 0.045 0.000 2.379 132 I HA 0.231 4.401 4.170 0.001 0.000 0.290 132 I C 1.013 177.177 176.117 0.078 0.000 1.063 132 I CA 0.380 61.709 61.300 0.050 0.000 1.351 132 I CB 0.952 38.973 38.000 0.035 0.000 1.410 132 I HN 0.569 nan 8.210 nan 0.000 0.505 133 L N 4.792 126.072 121.223 0.094 0.000 2.354 133 L HA 0.327 4.668 4.340 0.001 0.000 0.212 133 L C 0.850 177.765 176.870 0.076 0.000 1.091 133 L CA 0.361 55.272 54.840 0.118 0.000 0.828 133 L CB 0.136 42.292 42.059 0.162 0.000 0.973 133 L HN 0.754 nan 8.230 nan 0.000 0.461 134 A N -0.118 122.735 122.820 0.054 0.000 2.604 134 A HA 0.640 4.960 4.320 0.001 0.000 0.295 134 A C -1.348 176.253 177.584 0.029 0.000 1.067 134 A CA -0.331 51.728 52.037 0.036 0.000 0.683 134 A CB 1.983 20.998 19.000 0.025 0.000 1.281 134 A HN 0.048 nan 8.150 nan 0.000 0.407 135 Q N 1.002 120.816 119.800 0.023 0.000 2.281 135 Q HA 0.482 4.822 4.340 0.001 0.000 0.263 135 Q C -2.173 173.837 176.000 0.017 0.000 0.989 135 Q CA -0.494 55.321 55.803 0.019 0.000 0.852 135 Q CB 2.026 30.775 28.738 0.019 0.000 1.337 135 Q HN 0.796 nan 8.270 nan 0.000 0.418 136 D N 2.163 122.573 120.400 0.017 0.000 2.819 136 D HA 0.394 5.034 4.640 0.001 0.000 0.232 136 D C -1.209 175.103 176.300 0.019 0.000 1.160 136 D CA -0.311 53.700 54.000 0.019 0.000 0.858 136 D CB 2.561 43.373 40.800 0.021 0.000 1.610 136 D HN 0.398 nan 8.370 nan 0.000 0.481 137 T N 1.596 116.163 114.554 0.022 0.000 2.792 137 T HA 0.440 4.790 4.350 0.001 0.000 0.280 137 T C 0.177 174.899 174.700 0.037 0.000 0.990 137 T CA -0.537 61.576 62.100 0.022 0.000 0.960 137 T CB 1.017 69.895 68.868 0.017 0.000 0.939 137 T HN 0.093 nan 8.240 nan 0.000 0.439 138 L N 3.274 124.521 121.223 0.039 0.000 2.275 138 L HA 0.458 4.798 4.340 0.001 0.000 0.288 138 L C 0.347 177.253 176.870 0.061 0.000 1.046 138 L CA -0.595 54.291 54.840 0.077 0.000 0.805 138 L CB 1.137 43.250 42.059 0.089 0.000 1.193 138 L HN 0.589 nan 8.230 nan 0.000 0.426 139 T N 1.871 116.488 114.554 0.106 0.000 2.771 139 T HA 0.230 4.581 4.350 0.001 0.000 0.281 139 T C -0.176 174.622 174.700 0.163 0.000 0.982 139 T CA -0.514 61.637 62.100 0.086 0.000 0.978 139 T CB 1.052 69.960 68.868 0.066 0.000 0.930 139 T HN 0.324 nan 8.240 nan 0.000 0.447 140 N N 2.825 121.578 118.700 0.090 0.000 2.546 140 N HA 0.214 4.955 4.740 0.001 0.000 0.238 140 N C 0.181 175.755 175.510 0.107 0.000 0.984 140 N CA -0.538 52.605 53.050 0.155 0.000 0.935 140 N CB 0.434 38.875 38.487 -0.077 0.000 1.122 140 N HN 0.377 nan 8.380 nan 0.000 0.510 141 N N 1.022 119.801 118.700 0.130 0.000 2.322 141 N HA 0.002 4.742 4.740 0.001 0.000 0.194 141 N C 0.122 175.674 175.510 0.069 0.000 1.126 141 N CA 0.187 53.283 53.050 0.076 0.000 0.845 141 N CB 0.482 39.005 38.487 0.060 0.000 0.976 141 N HN 0.630 nan 8.380 nan 0.000 0.475 142 T N -2.220 112.392 114.554 0.096 0.000 2.923 142 T HA 0.326 4.676 4.350 0.001 0.000 0.281 142 T C 0.905 175.639 174.700 0.058 0.000 0.995 142 T CA -0.609 61.538 62.100 0.078 0.000 0.985 142 T CB 1.220 70.151 68.868 0.104 0.000 1.114 142 T HN -0.213 nan 8.240 nan 0.000 0.548 143 N N 0.345 119.072 118.700 0.045 0.000 2.412 143 N HA 0.120 4.860 4.740 0.001 0.000 0.184 143 N C -0.202 175.326 175.510 0.031 0.000 1.101 143 N CA 0.281 53.349 53.050 0.030 0.000 0.881 143 N CB 0.065 38.566 38.487 0.023 0.000 0.969 143 N HN 0.597 nan 8.380 nan 0.000 0.459 144 E N 0.992 121.223 120.200 0.051 0.000 2.199 144 E HA 0.321 4.671 4.350 0.001 0.000 0.269 144 E C -2.469 174.171 176.600 0.066 0.000 0.899 144 E CA -2.093 54.339 56.400 0.053 0.000 0.772 144 E CB 1.979 31.717 29.700 0.063 0.000 1.155 144 E HN 0.033 nan 8.360 nan 0.000 0.408 145 P HA 0.097 nan 4.420 nan 0.000 0.269 145 P C -0.607 176.731 177.300 0.064 0.000 1.215 145 P CA 0.053 63.134 63.100 -0.031 0.000 0.780 145 P CB 0.168 31.840 31.700 -0.047 0.000 0.898 146 F N -1.207 118.743 119.950 -0.000 0.000 2.576 146 F HA 0.713 5.240 4.527 0.001 0.000 0.313 146 F C -0.456 175.344 175.800 -0.000 0.000 1.078 146 F CA -1.059 56.941 58.000 -0.000 0.000 0.921 146 F CB 1.801 40.801 39.000 -0.000 0.000 1.232 146 F HN 0.322 nan 8.300 nan 0.000 0.459 147 T N 0.493 115.205 114.554 0.263 0.000 2.855 147 T HA 0.673 5.024 4.350 0.001 0.000 0.281 147 T C -0.940 173.918 174.700 0.264 0.000 1.007 147 T CA -0.291 61.916 62.100 0.178 0.000 1.009 147 T CB 1.672 70.583 68.868 0.071 0.000 0.983 147 T HN 1.081 nan 8.240 nan 0.000 0.455 148 T N 1.804 116.491 114.554 0.221 0.000 2.923 148 T HA 0.555 4.905 4.350 0.001 0.000 0.311 148 T C -1.064 173.698 174.700 0.103 0.000 1.183 148 T CA -0.499 61.707 62.100 0.176 0.000 1.020 148 T CB 1.718 70.735 68.868 0.248 0.000 1.165 148 T HN 0.784 nan 8.240 nan 0.000 0.482 149 T N 4.663 119.256 114.554 0.065 0.000 2.743 149 T HA 0.613 4.964 4.350 0.001 0.000 0.292 149 T C 0.183 174.906 174.700 0.037 0.000 0.972 149 T CA -0.440 61.686 62.100 0.043 0.000 0.967 149 T CB -0.265 68.619 68.868 0.028 0.000 0.926 149 T HN 0.631 nan 8.240 nan 0.000 0.459 150 I N -0.084 120.508 120.570 0.036 0.000 2.910 150 I HA 0.796 4.966 4.170 0.001 0.000 0.310 150 I C -0.421 175.707 176.117 0.017 0.000 1.043 150 I CA -0.826 60.491 61.300 0.029 0.000 1.053 150 I CB 2.236 40.259 38.000 0.039 0.000 1.242 150 I HN 0.264 nan 8.210 nan 0.000 0.452 151 T N 4.788 119.348 114.554 0.011 0.000 2.779 151 T HA 0.539 4.890 4.350 0.001 0.000 0.280 151 T C -0.548 174.153 174.700 0.002 0.000 0.987 151 T CA -0.200 61.902 62.100 0.003 0.000 0.966 151 T CB 1.124 69.990 68.868 -0.003 0.000 0.933 151 T HN 0.566 nan 8.240 nan 0.000 0.442 152 I N 3.041 123.611 120.570 -0.001 0.000 2.377 152 I HA 0.548 4.719 4.170 0.001 0.000 0.293 152 I C -0.651 175.457 176.117 -0.014 0.000 0.987 152 I CA -0.111 61.188 61.300 -0.001 0.000 1.185 152 I CB 1.235 39.238 38.000 0.005 0.000 1.341 152 I HN 0.525 nan 8.210 nan 0.000 0.455 153 T N 5.434 119.981 114.554 -0.011 0.000 2.881 153 T HA 0.718 5.068 4.350 0.001 0.000 0.290 153 T C -0.280 174.414 174.700 -0.010 0.000 1.000 153 T CA -0.654 61.433 62.100 -0.022 0.000 0.978 153 T CB 1.634 70.491 68.868 -0.018 0.000 0.997 153 T HN 0.800 nan 8.240 nan 0.000 0.443 154 G N 1.088 109.876 108.800 -0.020 0.000 2.574 154 G HA2 0.720 4.681 3.960 0.001 0.000 0.299 154 G HA3 0.720 4.681 3.960 0.001 0.000 0.299 154 G C -1.006 173.904 174.900 0.018 0.000 1.298 154 G CA -0.851 44.258 45.100 0.014 0.000 0.952 154 G HN 0.869 nan 8.290 nan 0.000 0.477 155 S N -0.854 114.884 115.700 0.062 0.000 2.548 155 S HA 0.817 5.287 4.470 0.001 0.000 0.286 155 S C -1.467 173.244 174.600 0.184 0.000 1.098 155 S CA -0.799 57.457 58.200 0.095 0.000 0.930 155 S CB 2.120 65.351 63.200 0.052 0.000 1.070 155 S HN 0.833 nan 8.310 nan 0.000 0.480 156 F N 1.035 121.014 119.950 0.048 0.000 2.556 156 F HA 0.586 5.113 4.527 0.001 0.000 0.314 156 F C -0.647 175.191 175.800 0.065 0.000 1.106 156 F CA -0.221 57.824 58.000 0.075 0.000 0.911 156 F CB 2.244 41.326 39.000 0.137 0.000 1.190 156 F HN 0.661 nan 8.300 nan 0.000 0.448 157 T N 5.310 119.698 114.554 -0.276 0.000 2.753 157 T HA 0.268 4.618 4.350 0.001 0.000 0.297 157 T C -0.431 174.208 174.700 -0.102 0.000 0.981 157 T CA -0.672 61.358 62.100 -0.117 0.000 0.956 157 T CB -0.005 68.787 68.868 -0.128 0.000 0.936 157 T HN 0.376 nan 8.240 nan 0.000 0.463 158 N N 3.191 121.995 118.700 0.173 0.000 2.513 158 N HA 0.259 5.000 4.740 0.001 0.000 0.268 158 N C 0.362 175.940 175.510 0.113 0.000 1.180 158 N CA -0.089 53.102 53.050 0.234 0.000 0.948 158 N CB 0.912 39.538 38.487 0.231 0.000 1.083 158 N HN 0.665 nan 8.380 nan 0.000 0.455 159 T N -2.115 112.504 114.554 0.109 0.000 2.856 159 T HA 0.654 5.005 4.350 0.001 0.000 0.283 159 T C -0.385 174.389 174.700 0.123 0.000 1.008 159 T CA -0.870 61.286 62.100 0.094 0.000 0.997 159 T CB 1.051 69.956 68.868 0.062 0.000 0.992 159 T HN 0.176 nan 8.240 nan 0.000 0.454 160 S N 1.803 117.613 115.700 0.183 0.000 2.552 160 S HA 0.648 5.118 4.470 0.001 0.000 0.314 160 S C -0.483 174.372 174.600 0.425 0.000 1.099 160 S CA -0.780 57.601 58.200 0.302 0.000 1.070 160 S CB 1.516 64.910 63.200 0.324 0.000 0.998 160 S HN 0.857 nan 8.310 nan 0.000 0.474 161 T N 2.324 117.036 114.554 0.263 0.000 2.824 161 T HA 0.543 4.893 4.350 0.001 0.000 0.282 161 T C -0.668 173.923 174.700 -0.182 0.000 0.993 161 T CA -0.469 61.658 62.100 0.046 0.000 0.967 161 T CB 1.647 70.534 68.868 0.031 0.000 0.960 161 T HN 0.408 nan 8.240 nan 0.000 0.441 162 V N 2.885 122.426 119.914 -0.621 0.000 2.581 162 V HA 0.860 4.980 4.120 0.001 0.000 0.303 162 V C -0.342 175.631 176.094 -0.202 0.000 1.041 162 V CA -0.084 61.921 62.300 -0.491 0.000 0.907 162 V CB 2.079 33.331 31.823 -0.951 0.000 0.994 162 V HN 0.959 nan 8.190 nan 0.000 0.442 163 T N 3.890 118.417 114.554 -0.045 0.000 2.933 163 T HA 0.753 5.104 4.350 0.001 0.000 0.305 163 T C -0.940 173.763 174.700 0.004 0.000 1.092 163 T CA 0.125 62.207 62.100 -0.030 0.000 1.008 163 T CB 1.446 70.284 68.868 -0.050 0.000 1.102 163 T HN 1.224 nan 8.240 nan 0.000 0.469 164 S N 1.849 117.561 115.700 0.019 0.000 2.596 164 S HA 0.945 5.416 4.470 0.001 0.000 0.270 164 S C -0.852 173.762 174.600 0.023 0.000 1.155 164 S CA -0.466 57.752 58.200 0.031 0.000 0.827 164 S CB 1.657 64.969 63.200 0.187 0.000 1.130 164 S HN 1.450 nan 8.310 nan 0.000 0.467 165 S N -0.266 115.448 115.700 0.024 0.000 2.636 165 S HA 0.847 5.318 4.470 0.001 0.000 0.266 165 S C -0.859 173.793 174.600 0.085 0.000 1.147 165 S CA -0.346 57.886 58.200 0.055 0.000 0.815 165 S CB 0.940 64.154 63.200 0.023 0.000 1.119 165 S HN 1.828 nan 8.310 nan 0.000 0.470 166 T N -1.970 112.667 114.554 0.138 0.000 2.907 166 T HA 0.612 4.962 4.350 0.001 0.000 0.292 166 T C 1.219 176.010 174.700 0.152 0.000 1.043 166 T CA -0.028 62.189 62.100 0.194 0.000 1.003 166 T CB 1.113 70.220 68.868 0.398 0.000 1.084 166 T HN 1.204 nan 8.240 nan 0.000 0.483 167 T N -1.574 113.068 114.554 0.147 0.000 3.007 167 T HA -0.032 4.318 4.350 0.001 0.000 0.270 167 T C 1.510 176.256 174.700 0.076 0.000 1.107 167 T CA 1.415 63.571 62.100 0.093 0.000 1.118 167 T CB -0.763 68.155 68.868 0.082 0.000 0.889 167 T HN 0.946 nan 8.240 nan 0.000 0.506 168 T N -3.490 111.120 114.554 0.093 0.000 3.087 168 T HA 0.541 4.891 4.350 0.001 0.000 0.283 168 T C 1.334 175.977 174.700 -0.095 0.000 0.956 168 T CA 0.244 62.333 62.100 -0.017 0.000 0.894 168 T CB 0.229 69.054 68.868 -0.071 0.000 1.160 168 T HN 0.990 nan 8.240 nan 0.000 0.532 169 G N 1.524 110.323 108.800 -0.002 0.000 2.270 169 G HA2 -0.151 3.809 3.960 0.001 0.000 0.224 169 G HA3 -0.151 3.809 3.960 0.001 0.000 0.224 169 G C -0.215 174.658 174.900 -0.044 0.000 1.079 169 G CA -0.754 44.346 45.100 0.001 0.000 0.807 169 G HN 0.493 nan 8.290 nan 0.000 0.492 170 F N 0.188 120.183 119.950 0.075 0.000 2.589 170 F HA 0.322 4.849 4.527 0.000 0.000 0.352 170 F C 1.556 177.367 175.800 0.017 0.000 1.168 170 F CA 0.702 58.715 58.000 0.021 0.000 1.353 170 F CB 0.639 39.703 39.000 0.107 0.000 1.116 170 F HN 0.032 nan 8.300 nan 0.000 0.608 171 K N 3.751 124.197 120.400 0.076 0.000 2.533 171 K HA 0.265 4.585 4.320 0.001 0.000 0.207 171 K C -1.284 175.306 176.600 -0.017 0.000 1.052 171 K CA -0.345 55.977 56.287 0.058 0.000 1.030 171 K CB 0.387 32.904 32.500 0.028 0.000 1.522 171 K HN 0.310 nan 8.250 nan 0.000 0.543 172 F N 0.218 120.248 119.950 0.135 0.000 2.443 172 F HA 0.056 4.584 4.527 0.001 0.000 0.353 172 F C 1.810 177.650 175.800 0.067 0.000 1.101 172 F CA 0.323 58.377 58.000 0.090 0.000 1.226 172 F CB 1.374 40.412 39.000 0.062 0.000 1.140 172 F HN 0.281 nan 8.300 nan 0.000 0.557 173 T N 0.337 115.031 114.554 0.233 0.000 3.033 173 T HA -0.011 4.340 4.350 0.001 0.000 0.248 173 T C 0.584 175.361 174.700 0.128 0.000 1.040 173 T CA 0.353 62.538 62.100 0.143 0.000 1.133 173 T CB 0.009 68.934 68.868 0.094 0.000 0.895 173 T HN 0.526 nan 8.240 nan 0.000 0.465 174 S N 2.716 118.505 115.700 0.148 0.000 2.548 174 S HA 0.349 4.819 4.470 0.001 0.000 0.277 174 S C -0.083 174.552 174.600 0.058 0.000 1.315 174 S CA -0.880 57.370 58.200 0.084 0.000 1.050 174 S CB 0.738 63.975 63.200 0.062 0.000 0.918 174 S HN 0.092 nan 8.310 nan 0.000 0.497 175 K N 1.315 121.737 120.400 0.036 0.000 2.414 175 K HA 0.178 4.499 4.320 0.001 0.000 0.272 175 K C -0.372 176.222 176.600 -0.010 0.000 0.993 175 K CA -0.407 55.895 56.287 0.026 0.000 0.964 175 K CB 0.368 32.887 32.500 0.030 0.000 0.925 175 K HN 0.616 nan 8.250 nan 0.000 0.487 176 L N 1.290 122.501 121.223 -0.020 0.000 2.295 176 L HA 0.190 4.531 4.340 0.001 0.000 0.285 176 L C -0.443 176.399 176.870 -0.046 0.000 1.035 176 L CA 0.171 54.971 54.840 -0.066 0.000 0.806 176 L CB 1.535 43.537 42.059 -0.095 0.000 1.214 176 L HN 0.442 nan 8.230 nan 0.000 0.426 177 S N 6.387 122.051 115.700 -0.060 0.000 2.465 177 S HA 0.561 5.031 4.470 0.001 0.000 0.279 177 S C -0.295 174.268 174.600 -0.063 0.000 1.201 177 S CA -0.383 57.796 58.200 -0.036 0.000 1.053 177 S CB 0.278 63.458 63.200 -0.034 0.000 0.953 177 S HN 0.377 nan 8.310 nan 0.000 0.488 178 I N 3.949 124.512 120.570 -0.013 0.000 2.418 178 I HA 0.442 4.612 4.170 0.001 0.000 0.287 178 I C -0.152 176.002 176.117 0.061 0.000 1.008 178 I CA -0.529 60.764 61.300 -0.010 0.000 1.104 178 I CB 1.567 39.508 38.000 -0.098 0.000 1.264 178 I HN 0.513 nan 8.210 nan 0.000 0.438 179 K N 4.714 125.112 120.400 -0.004 0.000 2.507 179 K HA 0.571 4.892 4.320 0.001 0.000 0.251 179 K C -0.928 175.438 176.600 -0.391 0.000 0.943 179 K CA -0.883 55.321 56.287 -0.138 0.000 0.794 179 K CB 2.858 35.275 32.500 -0.138 0.000 1.188 179 K HN 0.317 nan 8.250 nan 0.000 0.428 180 K N 1.697 121.871 120.400 -0.376 0.000 2.513 180 K HA 0.317 4.637 4.320 0.001 0.000 0.251 180 K C -1.597 174.662 176.600 -0.569 0.000 0.939 180 K CA -0.615 55.297 56.287 -0.625 0.000 0.793 180 K CB 1.787 33.841 32.500 -0.742 0.000 1.241 180 K HN 0.284 nan 8.250 nan 0.000 0.431 181 V N 5.895 125.511 119.914 -0.496 0.000 2.368 181 V HA 0.425 4.546 4.120 0.001 0.000 0.266 181 V C -0.466 175.421 176.094 -0.345 0.000 1.045 181 V CA -0.367 61.738 62.300 -0.324 0.000 0.899 181 V CB -0.095 31.613 31.823 -0.191 0.000 1.006 181 V HN 0.612 nan 8.190 nan 0.000 0.470 182 F N 2.442 122.358 119.950 -0.056 0.000 2.385 182 F HA 0.275 4.802 4.527 0.000 0.000 0.336 182 F C 1.557 177.315 175.800 -0.070 0.000 1.100 182 F CA -0.183 57.785 58.000 -0.052 0.000 1.116 182 F CB 1.333 40.311 39.000 -0.037 0.000 1.166 182 F HN 0.601 nan 8.300 nan 0.000 0.511 183 E N 2.523 122.800 120.200 0.127 0.000 2.049 183 E HA -0.222 4.128 4.350 0.001 0.000 0.198 183 E C 1.660 178.238 176.600 -0.036 0.000 1.007 183 E CA 2.044 58.454 56.400 0.016 0.000 0.809 183 E CB 0.031 29.723 29.700 -0.013 0.000 0.749 183 E HN 0.732 nan 8.360 nan 0.000 0.450 184 I N -0.226 120.289 120.570 -0.093 0.000 2.385 184 I HA -0.002 4.168 4.170 0.001 0.000 0.244 184 I C 2.538 178.589 176.117 -0.109 0.000 1.089 184 I CA 0.870 62.041 61.300 -0.216 0.000 1.410 184 I CB -0.293 37.399 38.000 -0.513 0.000 1.117 184 I HN 0.209 nan 8.210 nan 0.000 0.429 185 G N 0.188 108.962 108.800 -0.043 0.000 2.484 185 G HA2 0.300 4.261 3.960 0.001 0.000 0.218 185 G HA3 0.300 4.261 3.960 0.001 0.000 0.218 185 G C 0.945 175.903 174.900 0.097 0.000 1.130 185 G CA 0.660 45.773 45.100 0.021 0.000 0.784 185 G HN 0.635 nan 8.290 nan 0.000 0.543 186 G N -0.345 108.528 108.800 0.122 0.000 2.615 186 G HA2 -0.213 3.747 3.960 0.001 0.000 0.218 186 G HA3 -0.213 3.747 3.960 0.001 0.000 0.218 186 G C -0.310 174.643 174.900 0.089 0.000 1.339 186 G CA -0.055 45.092 45.100 0.078 0.000 0.884 186 G HN 0.533 nan 8.290 nan 0.000 0.559 187 E N -0.761 119.449 120.200 0.016 0.000 2.316 187 E HA 0.458 4.808 4.350 0.001 0.000 0.275 187 E C -0.335 176.259 176.600 -0.009 0.000 1.029 187 E CA -0.401 55.979 56.400 -0.033 0.000 0.871 187 E CB 0.871 30.534 29.700 -0.063 0.000 1.022 187 E HN 0.523 nan 8.360 nan 0.000 0.418 188 V N 3.982 123.882 119.914 -0.023 0.000 2.588 188 V HA 0.335 4.455 4.120 0.001 0.000 0.304 188 V C -0.388 175.642 176.094 -0.106 0.000 1.042 188 V CA -0.538 61.748 62.300 -0.023 0.000 0.877 188 V CB 1.786 33.736 31.823 0.212 0.000 0.996 188 V HN 0.767 nan 8.190 nan 0.000 0.425 189 S N 4.320 119.872 115.700 -0.247 0.000 2.548 189 S HA 0.891 5.362 4.470 0.001 0.000 0.286 189 S C -1.291 173.057 174.600 -0.421 0.000 1.098 189 S CA -0.593 57.485 58.200 -0.203 0.000 0.930 189 S CB 1.971 65.090 63.200 -0.134 0.000 1.070 189 S HN 0.345 nan 8.310 nan 0.000 0.480 190 F N 0.501 120.449 119.950 -0.004 0.000 2.591 190 F HA 0.623 5.150 4.527 0.000 0.000 0.309 190 F C 0.239 176.031 175.800 -0.013 0.000 1.098 190 F CA -0.656 57.348 58.000 0.007 0.000 0.937 190 F CB 2.646 41.663 39.000 0.029 0.000 1.250 190 F HN 0.640 nan 8.300 nan 0.000 0.447 191 S N 1.905 117.717 115.700 0.186 0.000 2.532 191 S HA 0.498 4.968 4.470 0.001 0.000 0.318 191 S C -0.685 173.987 174.600 0.119 0.000 1.083 191 S CA -0.221 58.041 58.200 0.104 0.000 1.131 191 S CB 0.573 63.807 63.200 0.056 0.000 0.973 191 S HN 0.667 nan 8.310 nan 0.000 0.468 192 T N 3.350 117.959 114.554 0.091 0.000 2.863 192 T HA 0.481 4.831 4.350 0.001 0.000 0.285 192 T C -0.412 174.321 174.700 0.056 0.000 1.009 192 T CA -0.355 61.792 62.100 0.078 0.000 0.989 192 T CB 1.161 70.061 68.868 0.053 0.000 1.004 192 T HN 0.463 nan 8.240 nan 0.000 0.455 193 T N 5.291 119.883 114.554 0.062 0.000 2.799 193 T HA 0.300 4.650 4.350 0.001 0.000 0.296 193 T C 0.697 175.443 174.700 0.077 0.000 0.947 193 T CA -0.132 62.011 62.100 0.072 0.000 1.141 193 T CB -0.347 68.566 68.868 0.074 0.000 0.891 193 T HN 0.472 nan 8.240 nan 0.000 0.533 194 I N 2.844 123.470 120.570 0.092 0.000 2.752 194 I HA 0.207 4.378 4.170 0.001 0.000 0.289 194 I C 1.503 177.693 176.117 0.121 0.000 1.197 194 I CA 0.774 62.138 61.300 0.106 0.000 1.432 194 I CB 0.107 38.174 38.000 0.113 0.000 1.359 194 I HN 0.983 nan 8.210 nan 0.000 0.571 195 G N 3.455 112.314 108.800 0.098 0.000 2.159 195 G HA2 -0.211 3.749 3.960 0.001 0.000 0.227 195 G HA3 -0.211 3.749 3.960 0.001 0.000 0.227 195 G C 0.163 175.097 174.900 0.057 0.000 0.986 195 G CA 0.109 45.258 45.100 0.083 0.000 0.651 195 G HN 0.862 nan 8.290 nan 0.000 0.523 196 T N -2.260 112.323 114.554 0.049 0.000 2.910 196 T HA 0.816 5.166 4.350 0.001 0.000 0.287 196 T C -0.220 174.485 174.700 0.008 0.000 1.050 196 T CA 0.151 62.270 62.100 0.031 0.000 1.011 196 T CB 2.388 71.279 68.868 0.038 0.000 1.195 196 T HN 0.627 nan 8.240 nan 0.000 0.540 197 S N 0.257 115.955 115.700 -0.003 0.000 2.526 197 S HA 0.634 5.105 4.470 0.001 0.000 0.293 197 S C -1.131 173.452 174.600 -0.028 0.000 1.092 197 S CA -0.869 57.312 58.200 -0.031 0.000 0.980 197 S CB 1.429 64.616 63.200 -0.021 0.000 1.048 197 S HN 0.781 nan 8.310 nan 0.000 0.483 198 E N 0.837 120.991 120.200 -0.076 0.000 2.314 198 E HA 0.523 4.873 4.350 0.001 0.000 0.272 198 E C -1.382 175.222 176.600 0.005 0.000 0.884 198 E CA -0.759 55.634 56.400 -0.011 0.000 0.753 198 E CB 2.258 31.983 29.700 0.041 0.000 1.213 198 E HN 0.416 nan 8.360 nan 0.000 0.432 199 T N 1.652 116.270 114.554 0.106 0.000 2.824 199 T HA 0.466 4.816 4.350 0.001 0.000 0.282 199 T C -0.378 174.447 174.700 0.208 0.000 0.993 199 T CA -0.781 61.419 62.100 0.165 0.000 0.967 199 T CB 1.350 70.273 68.868 0.092 0.000 0.960 199 T HN 0.552 nan 8.240 nan 0.000 0.441 200 T N -0.158 114.555 114.554 0.265 0.000 2.918 200 T HA 0.831 5.181 4.350 0.001 0.000 0.286 200 T C 0.007 174.769 174.700 0.105 0.000 1.026 200 T CA -0.878 61.313 62.100 0.151 0.000 1.031 200 T CB 1.619 70.539 68.868 0.088 0.000 1.046 200 T HN 0.641 nan 8.240 nan 0.000 0.479 201 T N -0.517 114.075 114.554 0.065 0.000 2.907 201 T HA 0.778 5.128 4.350 0.001 0.000 0.292 201 T C -1.295 173.432 174.700 0.045 0.000 1.043 201 T CA -0.887 61.245 62.100 0.053 0.000 1.003 201 T CB 2.062 70.951 68.868 0.035 0.000 1.084 201 T HN 0.646 nan 8.240 nan 0.000 0.483 202 E N 1.072 121.306 120.200 0.056 0.000 2.356 202 E HA 0.450 4.801 4.350 0.001 0.000 0.275 202 E C -1.090 175.555 176.600 0.075 0.000 0.904 202 E CA -0.755 55.678 56.400 0.056 0.000 0.757 202 E CB 2.352 32.086 29.700 0.057 0.000 1.232 202 E HN 0.786 nan 8.360 nan 0.000 0.442 203 T N 1.889 116.482 114.554 0.064 0.000 2.767 203 T HA 0.543 4.893 4.350 0.001 0.000 0.284 203 T C 0.358 175.112 174.700 0.089 0.000 0.973 203 T CA -0.463 61.681 62.100 0.074 0.000 0.996 203 T CB 0.622 69.516 68.868 0.043 0.000 0.927 203 T HN 0.356 nan 8.240 nan 0.000 0.456 204 I N 3.085 123.736 120.570 0.135 0.000 2.330 204 I HA 0.372 4.542 4.170 0.001 0.000 0.289 204 I C -0.499 175.653 176.117 0.058 0.000 1.001 204 I CA -0.267 61.096 61.300 0.105 0.000 1.193 204 I CB 0.920 39.013 38.000 0.155 0.000 1.345 204 I HN 0.517 nan 8.210 nan 0.000 0.461 205 T N 6.753 121.306 114.554 -0.003 0.000 2.767 205 T HA 0.481 4.831 4.350 0.001 0.000 0.284 205 T C -0.519 174.109 174.700 -0.120 0.000 0.973 205 T CA -0.406 61.671 62.100 -0.039 0.000 0.996 205 T CB 1.509 70.364 68.868 -0.022 0.000 0.927 205 T HN 0.295 nan 8.240 nan 0.000 0.456 206 V N 3.225 123.029 119.914 -0.182 0.000 2.443 206 V HA 0.479 4.599 4.120 0.001 0.000 0.293 206 V C -0.099 175.890 176.094 -0.176 0.000 1.021 206 V CA -0.720 61.408 62.300 -0.287 0.000 0.848 206 V CB 1.867 33.288 31.823 -0.670 0.000 0.998 206 V HN 0.920 nan 8.190 nan 0.000 0.424 207 S N 4.533 120.157 115.700 -0.127 0.000 2.509 207 S HA 0.678 5.148 4.470 0.001 0.000 0.297 207 S C -0.580 173.978 174.600 -0.068 0.000 1.118 207 S CA -0.859 57.295 58.200 -0.077 0.000 1.074 207 S CB 1.408 64.579 63.200 -0.050 0.000 1.038 207 S HN 0.658 nan 8.310 nan 0.000 0.498 208 K N 1.771 122.145 120.400 -0.044 0.000 2.507 208 K HA 0.382 4.702 4.320 0.001 0.000 0.251 208 K C -0.720 175.873 176.600 -0.011 0.000 0.943 208 K CA -0.563 55.708 56.287 -0.026 0.000 0.794 208 K CB 1.952 34.441 32.500 -0.018 0.000 1.188 208 K HN 0.723 nan 8.250 nan 0.000 0.428 209 S N 0.832 116.528 115.700 -0.006 0.000 2.584 209 S HA 0.527 4.997 4.470 0.001 0.000 0.273 209 S C -0.182 174.422 174.600 0.006 0.000 1.311 209 S CA -0.678 57.523 58.200 0.002 0.000 1.034 209 S CB 1.558 64.759 63.200 0.002 0.000 0.939 209 S HN 0.375 nan 8.310 nan 0.000 0.513 210 V N 1.863 121.784 119.914 0.011 0.000 2.891 210 V HA 0.547 4.667 4.120 0.001 0.000 0.304 210 V C -0.864 175.242 176.094 0.020 0.000 1.171 210 V CA -0.356 61.952 62.300 0.014 0.000 0.943 210 V CB 2.404 34.234 31.823 0.012 0.000 1.037 210 V HN 1.115 nan 8.190 nan 0.000 0.427 211 T N 5.845 120.410 114.554 0.019 0.000 2.749 211 T HA 0.606 4.956 4.350 0.001 0.000 0.287 211 T C -0.646 174.066 174.700 0.019 0.000 0.970 211 T CA -0.092 62.023 62.100 0.025 0.000 0.980 211 T CB 1.176 70.058 68.868 0.022 0.000 0.924 211 T HN 1.060 nan 8.240 nan 0.000 0.456 212 V N 3.323 123.252 119.914 0.025 0.000 2.709 212 V HA 0.717 4.838 4.120 0.001 0.000 0.308 212 V C -0.558 175.523 176.094 -0.022 0.000 1.062 212 V CA -0.475 61.825 62.300 -0.000 0.000 0.901 212 V CB 2.377 34.195 31.823 -0.007 0.000 1.003 212 V HN 0.828 nan 8.190 nan 0.000 0.425 213 T N 5.818 120.337 114.554 -0.058 0.000 2.767 213 T HA 0.502 4.852 4.350 0.001 0.000 0.284 213 T C -0.544 174.040 174.700 -0.193 0.000 0.973 213 T CA -0.122 61.911 62.100 -0.112 0.000 0.996 213 T CB 1.266 70.092 68.868 -0.070 0.000 0.927 213 T HN 0.983 nan 8.240 nan 0.000 0.456 214 V N 7.099 126.785 119.914 -0.378 0.000 2.357 214 V HA 0.476 4.597 4.120 0.001 0.000 0.284 214 V C -2.315 173.573 176.094 -0.344 0.000 1.018 214 V CA -2.611 59.457 62.300 -0.386 0.000 0.841 214 V CB 1.404 32.944 31.823 -0.472 0.000 0.991 214 V HN 0.632 nan 8.190 nan 0.000 0.437 215 P HA 0.121 nan 4.420 nan 0.000 0.272 215 P C 0.840 178.074 177.300 -0.110 0.000 1.248 215 P CA 0.610 63.635 63.100 -0.124 0.000 0.799 215 P CB 0.643 32.295 31.700 -0.080 0.000 0.997 216 A N 1.071 123.856 122.820 -0.060 0.000 1.870 216 A HA -0.223 4.097 4.320 0.001 0.000 0.219 216 A C 1.242 178.814 177.584 -0.020 0.000 1.286 216 A CA 1.905 53.925 52.037 -0.027 0.000 0.682 216 A CB -1.259 17.735 19.000 -0.011 0.000 0.844 216 A HN 0.581 nan 8.150 nan 0.000 0.460 217 Q N 0.124 119.912 119.800 -0.019 0.000 2.788 217 Q HA 0.410 4.750 4.340 0.001 0.000 0.285 217 Q C -1.003 174.987 176.000 -0.017 0.000 1.063 217 Q CA 0.281 56.080 55.803 -0.008 0.000 0.958 217 Q CB 0.624 29.362 28.738 -0.001 0.000 1.211 217 Q HN 0.693 nan 8.270 nan 0.000 0.478 218 S N 0.195 115.878 115.700 -0.028 0.000 2.615 218 S HA 0.780 5.250 4.470 0.001 0.000 0.269 218 S C -0.576 174.000 174.600 -0.040 0.000 1.161 218 S CA -1.165 57.013 58.200 -0.036 0.000 0.817 218 S CB 2.057 65.227 63.200 -0.051 0.000 1.131 218 S HN 0.472 nan 8.310 nan 0.000 0.467 219 R N 0.114 120.595 120.500 -0.032 0.000 2.832 219 R HA 0.816 5.156 4.340 0.001 0.000 0.271 219 R C -0.948 175.329 176.300 -0.038 0.000 0.996 219 R CA -1.052 55.032 56.100 -0.027 0.000 0.977 219 R CB 1.514 31.811 30.300 -0.005 0.000 1.168 219 R HN 0.776 nan 8.270 nan 0.000 0.482 220 R N 0.788 121.267 120.500 -0.036 0.000 2.515 220 R HA 0.253 4.593 4.340 0.001 0.000 0.291 220 R C -1.405 174.886 176.300 -0.016 0.000 1.046 220 R CA -0.308 55.771 56.100 -0.036 0.000 0.914 220 R CB 2.561 32.824 30.300 -0.062 0.000 1.191 220 R HN 0.777 nan 8.270 nan 0.000 0.435 221 T N 5.065 119.613 114.554 -0.010 0.000 2.845 221 T HA 0.470 4.820 4.350 0.001 0.000 0.288 221 T C -0.179 174.520 174.700 -0.000 0.000 0.980 221 T CA -0.195 61.904 62.100 -0.001 0.000 1.071 221 T CB 0.717 69.585 68.868 0.000 0.000 0.941 221 T HN 0.325 nan 8.240 nan 0.000 0.487 222 I N 2.991 123.565 120.570 0.006 0.000 2.465 222 I HA 0.351 4.522 4.170 0.001 0.000 0.291 222 I C 0.012 176.136 176.117 0.011 0.000 1.014 222 I CA -0.528 60.777 61.300 0.008 0.000 1.093 222 I CB 1.946 39.952 38.000 0.011 0.000 1.267 222 I HN 0.513 nan 8.210 nan 0.000 0.431 223 Q N 4.819 124.626 119.800 0.012 0.000 2.345 223 Q HA 0.680 5.020 4.340 0.001 0.000 0.268 223 Q C -1.351 174.662 176.000 0.022 0.000 1.054 223 Q CA -1.087 54.726 55.803 0.017 0.000 0.835 223 Q CB 3.092 31.838 28.738 0.015 0.000 1.339 223 Q HN 0.431 nan 8.270 nan 0.000 0.447 224 L N 1.866 123.108 121.223 0.031 0.000 2.272 224 L HA 0.529 4.869 4.340 0.001 0.000 0.289 224 L C -0.662 176.247 176.870 0.065 0.000 1.032 224 L CA 0.227 55.095 54.840 0.046 0.000 0.810 224 L CB 1.432 43.514 42.059 0.037 0.000 1.205 224 L HN 0.807 nan 8.230 nan 0.000 0.422 225 T N 2.423 117.018 114.554 0.068 0.000 2.924 225 T HA 0.990 5.341 4.350 0.001 0.000 0.291 225 T C -0.503 174.218 174.700 0.036 0.000 1.045 225 T CA -0.218 61.907 62.100 0.042 0.000 1.015 225 T CB 1.858 70.723 68.868 -0.005 0.000 1.103 225 T HN 0.963 nan 8.240 nan 0.000 0.496 226 A N 1.426 124.210 122.820 -0.061 0.000 2.593 226 A HA 0.799 5.119 4.320 0.001 0.000 0.290 226 A C -0.991 176.370 177.584 -0.371 0.000 1.126 226 A CA -1.156 50.714 52.037 -0.277 0.000 0.695 226 A CB 1.377 20.209 19.000 -0.280 0.000 1.290 226 A HN 0.876 nan 8.150 nan 0.000 0.414 227 K N 0.230 120.229 120.400 -0.667 0.000 2.098 227 K HA 0.684 5.005 4.320 0.001 0.000 0.258 227 K C -1.164 175.147 176.600 -0.482 0.000 0.973 227 K CA -0.257 55.632 56.287 -0.664 0.000 0.898 227 K CB 1.616 33.437 32.500 -1.132 0.000 1.057 227 K HN 0.538 nan 8.250 nan 0.000 0.447 228 I N 1.633 122.120 120.570 -0.138 0.000 2.404 228 I HA 0.297 4.468 4.170 0.001 0.000 0.293 228 I C -0.444 175.819 176.117 0.243 0.000 0.992 228 I CA -0.778 60.559 61.300 0.062 0.000 1.149 228 I CB 1.894 39.970 38.000 0.127 0.000 1.315 228 I HN 0.595 nan 8.210 nan 0.000 0.446 229 A N 6.689 129.675 122.820 0.277 0.000 2.271 229 A HA 0.409 4.729 4.320 0.001 0.000 0.317 229 A C -0.299 177.287 177.584 0.004 0.000 1.245 229 A CA -0.614 51.485 52.037 0.104 0.000 0.857 229 A CB 0.681 19.570 19.000 -0.185 0.000 1.175 229 A HN 0.700 nan 8.150 nan 0.000 0.512 230 K N 3.773 124.169 120.400 -0.007 0.000 2.268 230 K HA 0.270 4.590 4.320 0.001 0.000 0.276 230 K C -0.753 175.776 176.600 -0.119 0.000 1.080 230 K CA 0.045 56.301 56.287 -0.052 0.000 0.910 230 K CB 0.373 32.867 32.500 -0.010 0.000 1.163 230 K HN 0.812 nan 8.250 nan 0.000 0.465 231 E N 1.746 121.786 120.200 -0.266 0.000 2.191 231 E HA 0.269 4.620 4.350 0.001 0.000 0.274 231 E C -0.936 175.423 176.600 -0.402 0.000 0.948 231 E CA -0.685 55.496 56.400 -0.366 0.000 0.802 231 E CB 1.834 31.162 29.700 -0.621 0.000 1.137 231 E HN 0.719 nan 8.360 nan 0.000 0.397 232 S N 0.305 115.987 115.700 -0.031 0.000 2.565 232 S HA 0.818 5.288 4.470 0.001 0.000 0.269 232 S C -1.382 173.451 174.600 0.388 0.000 1.153 232 S CA -1.009 57.316 58.200 0.208 0.000 0.835 232 S CB 1.778 65.038 63.200 0.099 0.000 1.122 232 S HN 0.563 nan 8.310 nan 0.000 0.462 233 A N 1.231 124.302 122.820 0.419 0.000 2.398 233 A HA 0.722 5.043 4.320 0.001 0.000 0.301 233 A C -1.293 176.453 177.584 0.270 0.000 1.041 233 A CA -0.719 51.512 52.037 0.324 0.000 0.711 233 A CB 0.997 20.200 19.000 0.338 0.000 1.240 233 A HN 0.759 nan 8.150 nan 0.000 0.420 234 D N 1.275 121.763 120.400 0.146 0.000 2.339 234 D HA 0.595 5.235 4.640 0.001 0.000 0.245 234 D C -0.403 175.938 176.300 0.068 0.000 1.115 234 D CA 0.785 54.787 54.000 0.004 0.000 0.917 234 D CB 0.864 41.636 40.800 -0.046 0.000 1.192 234 D HN 0.419 nan 8.370 nan 0.000 0.428 235 F N -1.428 118.477 119.950 -0.076 0.000 2.613 235 F HA 0.706 5.233 4.527 0.001 0.000 0.314 235 F C -0.495 175.195 175.800 -0.183 0.000 1.075 235 F CA -1.100 56.756 58.000 -0.240 0.000 0.945 235 F CB 1.308 39.974 39.000 -0.557 0.000 1.310 235 F HN 0.232 nan 8.300 nan 0.000 0.467 236 S N 0.785 116.514 115.700 0.049 0.000 2.596 236 S HA 0.973 5.443 4.470 0.001 0.000 0.270 236 S C -1.374 173.226 174.600 0.001 0.000 1.155 236 S CA -0.403 57.805 58.200 0.014 0.000 0.827 236 S CB 1.447 64.627 63.200 -0.032 0.000 1.130 236 S HN 1.924 nan 8.310 nan 0.000 0.467 237 A N 1.358 124.169 122.820 -0.015 0.000 2.547 237 A HA 0.874 5.194 4.320 0.001 0.000 0.297 237 A C -3.270 174.282 177.584 -0.054 0.000 1.056 237 A CA -1.658 50.347 52.037 -0.053 0.000 0.688 237 A CB 1.346 20.292 19.000 -0.090 0.000 1.282 237 A HN 0.630 nan 8.150 nan 0.000 0.400 238 P HA 0.328 nan 4.420 nan 0.000 0.271 238 P C -0.607 176.645 177.300 -0.079 0.000 1.216 238 P CA 0.130 63.204 63.100 -0.043 0.000 0.771 238 P CB 0.640 32.324 31.700 -0.028 0.000 0.864 239 I N 3.205 123.721 120.570 -0.090 0.000 2.359 239 I HA 0.316 4.487 4.170 0.001 0.000 0.294 239 I C 0.953 177.021 176.117 -0.082 0.000 0.987 239 I CA -0.142 61.062 61.300 -0.160 0.000 1.225 239 I CB 1.255 39.014 38.000 -0.400 0.000 1.366 239 I HN 0.399 nan 8.210 nan 0.000 0.466 240 T N 2.969 117.497 114.554 -0.043 0.000 2.893 240 T HA 0.707 5.057 4.350 0.001 0.000 0.293 240 T C -0.663 174.075 174.700 0.063 0.000 1.027 240 T CA -0.695 61.417 62.100 0.020 0.000 0.988 240 T CB 2.092 70.974 68.868 0.023 0.000 1.043 240 T HN 0.179 nan 8.240 nan 0.000 0.461 241 V N 3.936 123.910 119.914 0.100 0.000 2.459 241 V HA 0.626 4.746 4.120 0.001 0.000 0.295 241 V C -0.641 175.525 176.094 0.119 0.000 1.029 241 V CA -0.569 61.814 62.300 0.138 0.000 0.874 241 V CB 1.453 33.386 31.823 0.184 0.000 0.985 241 V HN 1.123 nan 8.190 nan 0.000 0.438 242 D N 3.080 123.566 120.400 0.143 0.000 2.756 242 D HA 0.732 5.372 4.640 0.001 0.000 0.226 242 D C -0.038 176.339 176.300 0.128 0.000 1.186 242 D CA 0.089 54.154 54.000 0.107 0.000 0.845 242 D CB 2.763 43.626 40.800 0.105 0.000 1.610 242 D HN 0.970 nan 8.370 nan 0.000 0.465 243 G N -0.135 108.644 108.800 -0.035 0.000 2.297 243 G HA2 0.074 4.034 3.960 0.001 0.000 0.209 243 G HA3 0.074 4.034 3.960 0.001 0.000 0.209 243 G C -2.021 172.699 174.900 -0.300 0.000 1.267 243 G CA -0.903 44.144 45.100 -0.088 0.000 1.127 243 G HN 0.508 nan 8.290 nan 0.000 0.498 244 Y N -1.081 119.332 120.300 0.188 0.000 2.545 244 Y HA 0.799 5.349 4.550 0.001 0.000 0.348 244 Y C -0.202 175.819 175.900 0.202 0.000 1.002 244 Y CA -0.856 57.426 58.100 0.304 0.000 1.039 244 Y CB 1.885 40.601 38.460 0.427 0.000 1.271 244 Y HN 0.533 nan 8.280 nan 0.000 0.467 245 F N 0.198 120.421 119.950 0.454 0.000 2.523 245 F HA 0.786 5.314 4.527 0.001 0.000 0.329 245 F C 0.643 176.779 175.800 0.560 0.000 1.061 245 F CA -0.933 57.335 58.000 0.446 0.000 0.967 245 F CB 1.948 41.236 39.000 0.480 0.000 1.218 245 F HN 0.538 nan 8.300 nan 0.000 0.480 246 G N 0.040 109.120 108.800 0.465 0.000 2.473 246 G HA2 0.757 4.717 3.960 0.001 0.000 0.321 246 G HA3 0.757 4.717 3.960 0.001 0.000 0.321 246 G C -1.926 172.724 174.900 -0.417 0.000 1.200 246 G CA -0.857 44.202 45.100 -0.069 0.000 0.963 246 G HN 0.871 nan 8.290 nan 0.000 0.483 247 A N 1.340 123.714 122.820 -0.744 0.000 2.520 247 A HA 0.723 5.043 4.320 0.001 0.000 0.298 247 A C -0.690 176.579 177.584 -0.526 0.000 1.051 247 A CA -0.936 50.586 52.037 -0.859 0.000 0.690 247 A CB 1.523 19.544 19.000 -1.633 0.000 1.281 247 A HN 0.927 nan 8.150 nan 0.000 0.402 248 N N 1.350 119.780 118.700 -0.450 0.000 2.372 248 N HA 0.665 5.405 4.740 0.001 0.000 0.291 248 N C -1.522 173.843 175.510 -0.241 0.000 1.024 248 N CA -0.187 52.819 53.050 -0.073 0.000 0.873 248 N CB 1.526 40.050 38.487 0.062 0.000 1.206 248 N HN 0.289 nan 8.380 nan 0.000 0.486 249 F N 0.800 120.845 119.950 0.159 0.000 2.470 249 F HA 0.447 4.975 4.527 0.000 0.000 0.329 249 F C -1.003 174.915 175.800 0.195 0.000 1.072 249 F CA -2.017 56.060 58.000 0.129 0.000 0.989 249 F CB 1.488 40.549 39.000 0.101 0.000 1.193 249 F HN 0.354 nan 8.300 nan 0.000 0.481 250 P HA -0.090 nan 4.420 nan 0.000 0.221 250 P C -0.518 176.965 177.300 0.304 0.000 1.150 250 P CA 1.369 64.603 63.100 0.224 0.000 0.800 250 P CB 0.264 32.049 31.700 0.142 0.000 0.787 251 K N -1.297 119.278 120.400 0.292 0.000 2.372 251 K HA 0.507 4.827 4.320 0.001 0.000 0.251 251 K C -0.329 176.189 176.600 -0.137 0.000 1.055 251 K CA -1.182 55.202 56.287 0.162 0.000 0.879 251 K CB 1.503 34.043 32.500 0.067 0.000 1.384 251 K HN -0.329 nan 8.250 nan 0.000 0.465 252 R N 1.018 121.237 120.500 -0.469 0.000 2.401 252 R HA 0.193 4.533 4.340 0.001 0.000 0.299 252 R C 0.076 176.235 176.300 -0.235 0.000 1.064 252 R CA -0.357 55.413 56.100 -0.551 0.000 1.000 252 R CB 0.707 30.662 30.300 -0.575 0.000 0.973 252 R HN 0.551 nan 8.270 nan 0.000 0.438 253 V N -0.400 119.421 119.914 -0.155 0.000 3.158 253 V HA 0.936 5.056 4.120 0.001 0.000 0.311 253 V C 0.327 176.421 176.094 0.000 0.000 1.181 253 V CA -0.185 62.017 62.300 -0.163 0.000 1.054 253 V CB 1.504 33.052 31.823 -0.458 0.000 1.085 253 V HN 0.979 nan 8.190 nan 0.000 0.446 254 G N 1.172 109.908 108.800 -0.107 0.000 2.828 254 G HA2 -0.050 3.911 3.960 0.001 0.000 0.463 254 G HA3 -0.050 3.911 3.960 0.001 0.000 0.463 254 G C -2.926 172.045 174.900 0.119 0.000 1.394 254 G CA -0.316 44.684 45.100 -0.167 0.000 0.862 254 G HN 1.030 nan 8.290 nan 0.000 0.540 255 P HA 0.390 nan 4.420 nan 0.000 0.266 255 P C 1.096 178.644 177.300 0.414 0.000 1.215 255 P CA 1.868 65.106 63.100 0.231 0.000 0.763 255 P CB 0.605 32.420 31.700 0.192 0.000 0.806 256 G N 2.838 111.787 108.800 0.248 0.000 2.268 256 G HA2 -0.063 3.898 3.960 0.001 0.000 0.240 256 G HA3 -0.063 3.898 3.960 0.001 0.000 0.240 256 G C 0.508 175.373 174.900 -0.059 0.000 1.010 256 G CA 0.270 45.488 45.100 0.197 0.000 0.618 256 G HN 1.053 nan 8.290 nan 0.000 0.516 257 G N 0.369 109.193 108.800 0.040 0.000 2.788 257 G HA2 0.132 4.092 3.960 0.001 0.000 0.249 257 G HA3 0.132 4.092 3.960 0.001 0.000 0.249 257 G C -0.444 174.139 174.900 -0.530 0.000 1.008 257 G CA 0.571 45.568 45.100 -0.172 0.000 1.220 257 G HN 1.417 nan 8.290 nan 0.000 0.506 258 H N 0.478 119.507 119.070 -0.069 0.000 2.821 258 H HA 0.379 4.935 4.556 0.001 0.000 0.373 258 H C 0.451 175.584 175.328 -0.324 0.000 1.165 258 H CA -0.673 55.176 56.048 -0.331 0.000 1.154 258 H CB 1.552 30.924 29.762 -0.649 0.000 1.765 258 H HN 0.321 nan 8.280 nan 0.000 0.549 259 Y N 0.077 120.231 120.300 -0.243 0.000 2.365 259 Y HA -0.007 4.543 4.550 0.001 0.000 0.293 259 Y C 0.348 176.262 175.900 0.024 0.000 1.119 259 Y CA 0.642 58.637 58.100 -0.176 0.000 1.203 259 Y CB 0.437 38.602 38.460 -0.492 0.000 1.026 259 Y HN 0.292 nan 8.280 nan 0.000 0.549 260 F N -0.983 118.869 119.950 -0.163 0.000 2.444 260 F HA 0.368 4.896 4.527 0.001 0.000 0.342 260 F C -0.898 174.356 175.800 -0.911 0.000 1.121 260 F CA -1.914 55.824 58.000 -0.437 0.000 0.997 260 F CB 0.245 38.921 39.000 -0.539 0.000 1.130 260 F HN -0.153 nan 8.300 nan 0.000 0.454 261 W N 2.768 123.796 121.300 -0.454 0.000 2.936 261 W HA 0.697 5.358 4.660 0.001 0.000 0.338 261 W C -1.549 174.466 176.519 -0.840 0.000 1.121 261 W CA -0.657 56.366 57.345 -0.537 0.000 1.209 261 W CB 1.929 31.086 29.460 -0.505 0.000 1.420 261 W HN 0.173 nan 8.180 nan 0.000 0.516 262 F N 2.479 122.547 119.950 0.196 0.000 2.540 262 F HA 0.477 5.004 4.527 0.000 0.000 0.317 262 F C 0.142 176.216 175.800 0.457 0.000 1.104 262 F CA -0.939 57.145 58.000 0.138 0.000 0.913 262 F CB 1.376 39.951 39.000 -0.709 0.000 1.170 262 F HN 0.152 nan 8.300 nan 0.000 0.450 263 N N 2.755 121.906 118.700 0.750 0.000 2.225 263 N HA 0.387 5.127 4.740 0.001 0.000 0.298 263 N C -2.995 172.820 175.510 0.508 0.000 1.076 263 N CA -1.612 51.769 53.050 0.551 0.000 0.792 263 N CB 3.000 41.647 38.487 0.266 0.000 1.498 263 N HN 0.150 nan 8.380 nan 0.000 0.474 264 P HA -0.015 nan 4.420 nan 0.000 0.267 264 P C 0.424 177.776 177.300 0.085 0.000 1.200 264 P CA 0.084 63.183 63.100 -0.003 0.000 0.772 264 P CB 0.622 32.286 31.700 -0.060 0.000 0.855 265 A N 4.464 127.356 122.820 0.120 0.000 1.971 265 A HA -0.273 4.047 4.320 0.001 0.000 0.222 265 A C 2.188 179.796 177.584 0.039 0.000 1.182 265 A CA 2.319 54.483 52.037 0.212 0.000 0.649 265 A CB -1.110 18.048 19.000 0.263 0.000 0.818 265 A HN 0.713 nan 8.150 nan 0.000 0.458 266 R N -0.772 119.736 120.500 0.014 0.000 2.193 266 R HA -0.135 4.206 4.340 0.001 0.000 0.229 266 R C 0.724 176.993 176.300 -0.052 0.000 1.110 266 R CA 1.741 57.834 56.100 -0.012 0.000 0.988 266 R CB -0.556 29.743 30.300 -0.002 0.000 0.871 266 R HN 0.320 nan 8.270 nan 0.000 0.458 267 D N 0.704 121.063 120.400 -0.069 0.000 2.277 267 D HA -0.066 4.574 4.640 0.001 0.000 0.208 267 D C 1.689 177.859 176.300 -0.218 0.000 0.962 267 D CA 1.405 55.331 54.000 -0.123 0.000 0.865 267 D CB 0.599 41.333 40.800 -0.111 0.000 0.939 267 D HN 0.367 nan 8.370 nan 0.000 0.510 268 V N -3.004 116.747 119.914 -0.273 0.000 3.502 268 V HA 0.326 4.446 4.120 0.001 0.000 0.288 268 V C 0.457 176.356 176.094 -0.325 0.000 1.461 268 V CA -0.289 61.775 62.300 -0.394 0.000 1.029 268 V CB 0.086 31.503 31.823 -0.676 0.000 0.843 268 V HN -0.133 nan 8.190 nan 0.000 0.438 269 L N 1.050 122.134 121.223 -0.232 0.000 2.334 269 L HA 0.603 4.943 4.340 0.001 0.000 0.272 269 L C 1.018 177.839 176.870 -0.082 0.000 1.020 269 L CA -0.627 54.122 54.840 -0.151 0.000 0.812 269 L CB 1.552 43.565 42.059 -0.078 0.000 1.264 269 L HN -0.043 nan 8.230 nan 0.000 0.439 270 N N -0.208 118.458 118.700 -0.056 0.000 2.396 270 N HA -0.020 4.721 4.740 0.001 0.000 0.180 270 N C 0.305 175.809 175.510 -0.010 0.000 1.028 270 N CA 0.535 53.565 53.050 -0.034 0.000 0.893 270 N CB 0.355 38.824 38.487 -0.029 0.000 0.967 270 N HN 0.618 nan 8.380 nan 0.000 0.440 271 T N -1.819 112.741 114.554 0.009 0.000 2.802 271 T HA 0.339 4.690 4.350 0.001 0.000 0.311 271 T C -0.368 174.374 174.700 0.070 0.000 1.405 271 T CA -0.519 61.604 62.100 0.039 0.000 1.016 271 T CB 1.316 70.217 68.868 0.055 0.000 1.352 271 T HN 0.089 nan 8.240 nan 0.000 0.498 272 T N -0.726 113.880 114.554 0.088 0.000 3.275 272 T HA 0.469 4.820 4.350 0.001 0.000 0.298 272 T C 0.230 175.013 174.700 0.138 0.000 0.988 272 T CA 0.166 62.337 62.100 0.119 0.000 0.936 272 T CB -0.344 68.576 68.868 0.087 0.000 1.159 272 T HN 0.787 nan 8.240 nan 0.000 0.519 273 S N -0.748 115.040 115.700 0.147 0.000 2.627 273 S HA 0.962 5.433 4.470 0.001 0.000 0.283 273 S C -0.158 174.572 174.600 0.217 0.000 1.127 273 S CA -0.485 57.800 58.200 0.142 0.000 0.863 273 S CB 1.955 65.202 63.200 0.079 0.000 1.121 273 S HN 0.707 nan 8.310 nan 0.000 0.479 274 G N -0.184 108.727 108.800 0.186 0.000 2.815 274 G HA2 0.711 4.672 3.960 0.001 0.000 0.305 274 G HA3 0.711 4.672 3.960 0.001 0.000 0.305 274 G C -1.623 173.348 174.900 0.118 0.000 1.277 274 G CA -0.696 44.561 45.100 0.261 0.000 0.795 274 G HN 0.907 nan 8.290 nan 0.000 0.528 275 T N 0.339 114.977 114.554 0.140 0.000 2.971 275 T HA 0.515 4.865 4.350 0.001 0.000 0.304 275 T C -0.860 173.881 174.700 0.068 0.000 1.038 275 T CA -0.300 61.839 62.100 0.064 0.000 1.007 275 T CB 1.773 70.671 68.868 0.051 0.000 1.055 275 T HN 0.596 nan 8.240 nan 0.000 0.451 276 L N 3.611 124.842 121.223 0.013 0.000 2.325 276 L HA 0.752 5.093 4.340 0.001 0.000 0.279 276 L C -0.347 176.522 176.870 -0.002 0.000 1.054 276 L CA -0.402 54.449 54.840 0.017 0.000 0.804 276 L CB 0.626 42.668 42.059 -0.028 0.000 1.200 276 L HN 0.581 nan 8.230 nan 0.000 0.436 277 R N 3.068 123.542 120.500 -0.042 0.000 2.774 277 R HA 0.856 5.196 4.340 0.001 0.000 0.272 277 R C -0.907 175.150 176.300 -0.406 0.000 1.000 277 R CA -0.704 55.279 56.100 -0.194 0.000 0.906 277 R CB 2.164 32.375 30.300 -0.149 0.000 1.227 277 R HN 0.858 nan 8.270 nan 0.000 0.468 278 G N -0.095 108.150 108.800 -0.925 0.000 2.428 278 G HA2 0.437 4.397 3.960 0.001 0.000 0.304 278 G HA3 0.437 4.397 3.960 0.001 0.000 0.304 278 G C -1.556 172.614 174.900 -1.216 0.000 1.303 278 G CA -0.417 44.011 45.100 -1.121 0.000 0.825 278 G HN 0.390 nan 8.290 nan 0.000 0.484 279 T N -0.648 113.515 114.554 -0.651 0.000 2.933 279 T HA 0.592 4.942 4.350 0.001 0.000 0.305 279 T C -1.376 173.436 174.700 0.187 0.000 1.092 279 T CA -0.431 61.565 62.100 -0.174 0.000 1.008 279 T CB 1.978 70.795 68.868 -0.084 0.000 1.102 279 T HN 1.237 nan 8.240 nan 0.000 0.469 280 V N 3.269 123.412 119.914 0.383 0.000 2.378 280 V HA 0.690 4.810 4.120 0.001 0.000 0.288 280 V C -0.633 175.725 176.094 0.439 0.000 1.016 280 V CA 0.054 62.616 62.300 0.437 0.000 0.840 280 V CB 1.272 33.422 31.823 0.546 0.000 0.994 280 V HN 1.023 nan 8.190 nan 0.000 0.431 281 T N 5.952 120.662 114.554 0.259 0.000 2.888 281 T HA 0.494 4.845 4.350 0.001 0.000 0.284 281 T C -0.733 173.968 174.700 0.002 0.000 1.017 281 T CA -0.477 61.668 62.100 0.076 0.000 1.022 281 T CB 1.369 70.256 68.868 0.031 0.000 1.013 281 T HN 0.800 nan 8.240 nan 0.000 0.465 282 N N 0.883 119.401 118.700 -0.305 0.000 2.371 282 N HA 0.547 5.287 4.740 0.001 0.000 0.291 282 N C -1.689 173.715 175.510 -0.178 0.000 1.053 282 N CA -0.513 52.397 53.050 -0.233 0.000 0.870 282 N CB 1.364 39.607 38.487 -0.408 0.000 1.503 282 N HN 0.300 nan 8.380 nan 0.000 0.485 283 V N 2.580 122.486 119.914 -0.014 0.000 2.378 283 V HA 0.695 4.815 4.120 0.001 0.000 0.288 283 V C -0.389 175.822 176.094 0.196 0.000 1.016 283 V CA -0.512 61.832 62.300 0.074 0.000 0.840 283 V CB 0.827 32.715 31.823 0.108 0.000 0.994 283 V HN 0.832 nan 8.190 nan 0.000 0.431 284 S N 2.817 118.616 115.700 0.165 0.000 2.618 284 S HA 0.812 5.283 4.470 0.001 0.000 0.277 284 S C -0.468 174.075 174.600 -0.094 0.000 1.138 284 S CA -0.587 57.705 58.200 0.153 0.000 0.844 284 S CB 2.134 65.372 63.200 0.063 0.000 1.127 284 S HN 0.937 nan 8.310 nan 0.000 0.474 285 S N 0.815 116.226 115.700 -0.481 0.000 2.565 285 S HA 0.910 5.380 4.470 0.001 0.000 0.290 285 S C -0.489 173.925 174.600 -0.310 0.000 1.150 285 S CA -0.794 57.007 58.200 -0.665 0.000 1.058 285 S CB 0.344 62.760 63.200 -1.307 0.000 1.032 285 S HN 1.476 nan 8.310 nan 0.000 0.510 286 F N -1.809 117.670 119.950 -0.785 0.000 2.779 286 F HA 0.651 5.178 4.527 0.000 0.000 0.316 286 F C -1.266 174.015 175.800 -0.865 0.000 1.164 286 F CA -1.187 56.324 58.000 -0.814 0.000 0.924 286 F CB 0.345 39.119 39.000 -0.376 0.000 1.348 286 F HN 0.532 nan 8.300 nan 0.000 0.467 287 D N 0.928 120.926 120.400 -0.670 0.000 2.705 287 D HA -0.210 4.430 4.640 0.001 0.000 0.240 287 D C -0.855 175.162 176.300 -0.471 0.000 1.137 287 D CA 0.926 54.627 54.000 -0.498 0.000 0.677 287 D CB -1.167 39.301 40.800 -0.554 0.000 1.049 287 D HN 0.513 nan 8.370 nan 0.000 0.427 288 F N 0.498 120.377 119.950 -0.119 0.000 2.529 288 F HA 0.209 4.737 4.527 0.001 0.000 0.365 288 F C 1.554 177.312 175.800 -0.070 0.000 1.102 288 F CA 0.253 58.196 58.000 -0.094 0.000 1.271 288 F CB 0.546 39.510 39.000 -0.059 0.000 1.120 288 F HN -0.139 nan 8.300 nan 0.000 0.579 289 Q N 1.549 121.412 119.800 0.106 0.000 2.389 289 Q HA 0.377 4.717 4.340 0.001 0.000 0.277 289 Q C -0.879 175.150 176.000 0.047 0.000 1.082 289 Q CA -0.790 55.041 55.803 0.046 0.000 0.810 289 Q CB 2.443 31.177 28.738 -0.005 0.000 1.374 289 Q HN 0.533 nan 8.270 nan 0.000 0.422 290 T N 2.405 116.978 114.554 0.031 0.000 2.767 290 T HA 0.528 4.878 4.350 0.001 0.000 0.288 290 T C 0.117 174.823 174.700 0.010 0.000 0.963 290 T CA -0.411 61.701 62.100 0.021 0.000 1.019 290 T CB 0.390 69.268 68.868 0.017 0.000 0.923 290 T HN 0.257 nan 8.240 nan 0.000 0.468 291 I N 4.053 124.628 120.570 0.008 0.000 2.382 291 I HA 0.318 4.489 4.170 0.001 0.000 0.285 291 I C -0.281 175.836 176.117 0.001 0.000 1.007 291 I CA -0.911 60.389 61.300 0.002 0.000 1.142 291 I CB 1.312 39.311 38.000 -0.001 0.000 1.289 291 I HN 0.312 nan 8.210 nan 0.000 0.453 292 V N 6.818 126.731 119.914 -0.002 0.000 2.333 292 V HA 0.300 4.420 4.120 0.001 0.000 0.274 292 V C 0.404 176.492 176.094 -0.010 0.000 1.028 292 V CA -0.647 61.650 62.300 -0.006 0.000 0.851 292 V CB 1.119 32.938 31.823 -0.008 0.000 1.000 292 V HN 0.698 nan 8.190 nan 0.000 0.456 293 Q N 5.278 125.072 119.800 -0.010 0.000 2.312 293 Q HA 0.350 4.690 4.340 0.001 0.000 0.236 293 Q C -2.334 173.656 176.000 -0.018 0.000 0.965 293 Q CA -1.634 54.162 55.803 -0.012 0.000 0.894 293 Q CB 0.846 29.578 28.738 -0.009 0.000 1.225 293 Q HN 0.486 nan 8.270 nan 0.000 0.478 294 P HA -0.041 nan 4.420 nan 0.000 0.266 294 P C -1.299 175.986 177.300 -0.026 0.000 1.195 294 P CA 0.090 63.177 63.100 -0.022 0.000 0.768 294 P CB 0.428 32.118 31.700 -0.018 0.000 0.838 295 A N 4.045 126.843 122.820 -0.035 0.000 2.546 295 A HA 0.146 4.467 4.320 0.001 0.000 0.243 295 A C 0.383 177.948 177.584 -0.032 0.000 1.063 295 A CA 0.384 52.395 52.037 -0.042 0.000 0.757 295 A CB -0.315 18.650 19.000 -0.058 0.000 0.991 295 A HN 0.320 nan 8.150 nan 0.000 0.503 296 R N 1.765 122.248 120.500 -0.028 0.000 2.589 296 R HA 0.428 4.769 4.340 0.001 0.000 0.293 296 R C 0.158 176.446 176.300 -0.020 0.000 0.963 296 R CA -0.563 55.525 56.100 -0.020 0.000 0.905 296 R CB 1.518 31.809 30.300 -0.014 0.000 1.144 296 R HN 0.763 nan 8.270 nan 0.000 0.459 297 S N 2.111 117.801 115.700 -0.016 0.000 2.560 297 S HA 0.191 4.662 4.470 0.001 0.000 0.284 297 S C 0.834 175.429 174.600 -0.009 0.000 1.327 297 S CA -0.425 57.767 58.200 -0.014 0.000 1.055 297 S CB 0.303 63.496 63.200 -0.011 0.000 0.868 297 S HN 0.376 nan 8.310 nan 0.000 0.506 298 L N 0.000 121.219 121.223 -0.006 0.000 2.949 298 L HA 0.000 4.340 4.340 0.001 0.000 0.249 298 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 298 L CB 0.000 42.061 42.059 0.003 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502