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 3jy6_1_B DATA FIRST_RESID 68 DATA SEQUENCE KLIAVIVANI DDYFSTELFK GISSILESRG YIGVLFDANA DIEREKTLLR DATA SEQUENCE AIGSRGFDGL ILQSFSNPQT VQEILHQQMP VVSVDREMDA CPWPQVVTDN DATA SEQUENCE FEAAKAATTA FRQQGYQHVV VLTSELELSR TRQERYRGIL AAAQDVDVLE DATA SEQUENCE VSESSYNHSE VHQRLTQLIT QNDQKTVAFA LKERWLLEFF PNLIISGLID DATA SEQUENCE NQTVTATGFA DTDFIRRMXX KLTLITQNPF LMGASSAEIM LRQLAGEKVA DATA SEQUENCE PEKMVIPAKL Q 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 68 K HA 0.000 nan 4.320 nan 0.000 0.191 68 K C 0.000 176.722 176.600 0.203 0.000 0.988 68 K CA 0.000 56.362 56.287 0.125 0.000 0.838 68 K CB 0.000 32.430 32.500 -0.116 0.000 1.064 69 L N 1.719 123.023 121.223 0.134 0.000 2.317 69 L HA 0.625 4.965 4.340 -0.000 0.000 0.281 69 L C -0.453 176.569 176.870 0.254 0.000 1.024 69 L CA -1.405 53.533 54.840 0.163 0.000 0.810 69 L CB 1.239 43.328 42.059 0.050 0.000 1.240 69 L HN 0.265 nan 8.230 nan 0.000 0.427 70 I N 2.585 123.304 120.570 0.248 0.000 2.362 70 I HA 0.412 4.582 4.170 -0.000 0.000 0.289 70 I C 0.468 176.743 176.117 0.263 0.000 0.994 70 I CA -0.578 60.841 61.300 0.199 0.000 1.158 70 I CB 1.410 39.448 38.000 0.064 0.000 1.315 70 I HN 0.574 nan 8.210 nan 0.000 0.451 71 A N 6.733 129.703 122.820 0.249 0.000 2.363 71 A HA 0.624 4.943 4.320 -0.000 0.000 0.270 71 A C -0.227 177.432 177.584 0.125 0.000 1.121 71 A CA -0.311 51.838 52.037 0.186 0.000 0.800 71 A CB 0.611 19.545 19.000 -0.109 0.000 1.052 71 A HN 0.480 nan 8.150 nan 0.000 0.493 72 V N 4.510 124.522 119.914 0.163 0.000 2.407 72 V HA 0.323 4.443 4.120 -0.000 0.000 0.291 72 V C -0.361 175.785 176.094 0.088 0.000 1.018 72 V CA -0.094 62.273 62.300 0.112 0.000 0.842 72 V CB 1.157 33.117 31.823 0.229 0.000 0.996 72 V HN 0.739 nan 8.190 nan 0.000 0.426 73 I N 6.053 126.639 120.570 0.027 0.000 2.339 73 I HA 0.550 4.720 4.170 -0.000 0.000 0.290 73 I C -0.079 176.012 176.117 -0.043 0.000 0.994 73 I CA -0.771 60.530 61.300 0.002 0.000 1.191 73 I CB 1.815 39.767 38.000 -0.081 0.000 1.343 73 I HN 0.514 nan 8.210 nan 0.000 0.458 74 V N 2.977 122.875 119.914 -0.027 0.000 2.769 74 V HA 0.675 4.795 4.120 -0.000 0.000 0.312 74 V C 0.899 176.974 176.094 -0.031 0.000 1.058 74 V CA -0.406 61.885 62.300 -0.016 0.000 0.952 74 V CB 1.560 33.400 31.823 0.028 0.000 1.019 74 V HN 0.822 nan 8.190 nan 0.000 0.445 75 A N 2.250 125.054 122.820 -0.026 0.000 1.883 75 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 75 A C 1.131 178.842 177.584 0.212 0.000 1.186 75 A CA 2.434 54.523 52.037 0.086 0.000 0.624 75 A CB -0.674 18.459 19.000 0.222 0.000 0.822 75 A HN 1.260 nan 8.150 nan 0.000 0.444 76 N N -1.553 117.231 118.700 0.139 0.000 2.655 76 N HA 0.175 4.915 4.740 -0.000 0.000 0.277 76 N C 0.192 175.749 175.510 0.078 0.000 1.177 76 N CA -0.187 52.930 53.050 0.111 0.000 0.882 76 N CB 0.479 39.030 38.487 0.108 0.000 1.481 76 N HN 0.308 nan 8.380 nan 0.000 0.547 77 I N -1.392 119.206 120.570 0.047 0.000 2.953 77 I HA -0.029 4.141 4.170 -0.000 0.000 0.271 77 I C 0.704 176.844 176.117 0.039 0.000 1.286 77 I CA 1.134 62.446 61.300 0.020 0.000 1.449 77 I CB 0.146 38.132 38.000 -0.024 0.000 1.086 77 I HN 0.340 nan 8.210 nan 0.000 0.483 78 D N 1.487 121.918 120.400 0.051 0.000 2.355 78 D HA -0.019 4.621 4.640 -0.000 0.000 0.218 78 D C -0.052 176.296 176.300 0.080 0.000 1.004 78 D CA 0.347 54.380 54.000 0.056 0.000 0.880 78 D CB 0.235 41.059 40.800 0.040 0.000 0.911 78 D HN 0.471 nan 8.370 nan 0.000 0.528 79 D N -0.105 120.353 120.400 0.098 0.000 2.256 79 D HA -0.034 4.606 4.640 -0.000 0.000 0.250 79 D C 0.809 177.232 176.300 0.205 0.000 1.093 79 D CA -0.440 53.644 54.000 0.140 0.000 0.882 79 D CB 1.274 42.164 40.800 0.151 0.000 1.185 79 D HN 0.073 nan 8.370 nan 0.000 0.437 80 Y N 2.326 122.689 120.300 0.104 0.000 2.224 80 Y HA -0.239 4.311 4.550 -0.000 0.000 0.289 80 Y C 1.903 177.884 175.900 0.134 0.000 1.146 80 Y CA 1.274 59.437 58.100 0.104 0.000 1.182 80 Y CB -0.233 38.275 38.460 0.080 0.000 0.983 80 Y HN 0.481 nan 8.280 nan 0.000 0.524 81 F N 0.154 120.163 119.950 0.099 0.000 2.120 81 F HA -0.272 4.255 4.527 -0.000 0.000 0.300 81 F C 2.364 178.147 175.800 -0.029 0.000 1.095 81 F CA 2.198 60.213 58.000 0.025 0.000 1.249 81 F CB -0.647 38.394 39.000 0.068 0.000 0.995 81 F HN -0.022 nan 8.300 nan 0.000 0.480 82 S N -0.523 115.264 115.700 0.145 0.000 2.368 82 S HA -0.181 4.289 4.470 -0.000 0.000 0.224 82 S C 2.082 176.656 174.600 -0.044 0.000 1.029 82 S CA 1.695 59.923 58.200 0.046 0.000 0.988 82 S CB -0.791 62.489 63.200 0.133 0.000 0.838 82 S HN 0.693 nan 8.310 nan 0.000 0.462 83 T N 0.353 114.878 114.554 -0.048 0.000 2.904 83 T HA 0.041 4.391 4.350 -0.000 0.000 0.267 83 T C 1.563 176.216 174.700 -0.078 0.000 1.059 83 T CA 0.815 62.900 62.100 -0.024 0.000 1.137 83 T CB -0.205 68.660 68.868 -0.006 0.000 0.879 83 T HN 0.113 nan 8.240 nan 0.000 0.467 84 E N 0.936 120.961 120.200 -0.291 0.000 2.107 84 E HA 0.076 4.426 4.350 -0.000 0.000 0.191 84 E C 2.146 178.627 176.600 -0.199 0.000 0.982 84 E CA 0.553 56.782 56.400 -0.286 0.000 0.809 84 E CB -0.424 28.946 29.700 -0.551 0.000 0.756 84 E HN 0.513 nan 8.360 nan 0.000 0.459 85 L N 0.124 121.144 121.223 -0.338 0.000 2.017 85 L HA -0.165 4.174 4.340 -0.000 0.000 0.208 85 L C 2.374 179.108 176.870 -0.226 0.000 1.073 85 L CA 1.294 55.915 54.840 -0.365 0.000 0.745 85 L CB -0.344 41.424 42.059 -0.485 0.000 0.894 85 L HN 0.025 nan 8.230 nan 0.000 0.432 86 F N 0.720 120.534 119.950 -0.227 0.000 2.161 86 F HA -0.238 4.289 4.527 -0.000 0.000 0.300 86 F C 2.307 178.009 175.800 -0.163 0.000 1.089 86 F CA 1.780 59.679 58.000 -0.168 0.000 1.282 86 F CB -0.245 38.682 39.000 -0.121 0.000 1.010 86 F HN -0.004 nan 8.300 nan 0.000 0.485 87 K N -0.346 119.936 120.400 -0.197 0.000 2.209 87 K HA -0.080 4.240 4.320 -0.000 0.000 0.204 87 K C 2.345 178.680 176.600 -0.440 0.000 1.048 87 K CA 0.971 57.150 56.287 -0.180 0.000 0.940 87 K CB -0.724 31.869 32.500 0.154 0.000 0.729 87 K HN 0.451 nan 8.250 nan 0.000 0.451 88 G N 1.235 109.576 108.800 -0.764 0.000 2.394 88 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.214 88 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.214 88 G C 1.426 175.916 174.900 -0.684 0.000 1.176 88 G CA 0.430 44.791 45.100 -1.233 0.000 0.786 88 G HN 0.051 nan 8.290 nan 0.000 0.533 89 I N 1.584 121.836 120.570 -0.530 0.000 2.127 89 I HA -0.185 3.985 4.170 -0.000 0.000 0.241 89 I C 3.071 178.939 176.117 -0.415 0.000 1.075 89 I CA 1.499 62.554 61.300 -0.409 0.000 1.334 89 I CB -0.420 37.370 38.000 -0.351 0.000 1.040 89 I HN 0.069 nan 8.210 nan 0.000 0.405 90 S N -0.220 115.131 115.700 -0.582 0.000 2.359 90 S HA -0.279 4.191 4.470 -0.000 0.000 0.223 90 S C 2.230 176.680 174.600 -0.250 0.000 1.039 90 S CA 1.842 59.772 58.200 -0.449 0.000 1.042 90 S CB -0.669 62.198 63.200 -0.556 0.000 0.915 90 S HN 0.588 nan 8.310 nan 0.000 0.439 91 S N 1.224 116.778 115.700 -0.244 0.000 2.365 91 S HA -0.132 4.338 4.470 -0.000 0.000 0.225 91 S C 1.801 176.337 174.600 -0.107 0.000 1.039 91 S CA 1.270 59.398 58.200 -0.121 0.000 1.033 91 S CB -0.427 62.727 63.200 -0.075 0.000 0.887 91 S HN 0.349 nan 8.310 nan 0.000 0.447 92 I N 1.479 121.951 120.570 -0.163 0.000 2.286 92 I HA -0.015 4.155 4.170 -0.000 0.000 0.245 92 I C 2.333 178.408 176.117 -0.070 0.000 1.104 92 I CA 0.917 62.150 61.300 -0.112 0.000 1.397 92 I CB -1.447 36.466 38.000 -0.144 0.000 1.072 92 I HN 0.365 nan 8.210 nan 0.000 0.417 93 L N 0.235 121.404 121.223 -0.089 0.000 2.191 93 L HA -0.166 4.174 4.340 -0.000 0.000 0.212 93 L C 2.410 179.312 176.870 0.054 0.000 1.103 93 L CA 1.045 55.879 54.840 -0.011 0.000 0.769 93 L CB -0.482 41.557 42.059 -0.034 0.000 0.908 93 L HN 0.329 nan 8.230 nan 0.000 0.438 94 E N 0.225 120.424 120.200 -0.003 0.000 2.274 94 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 94 E C 2.043 178.650 176.600 0.013 0.000 0.996 94 E CA 1.076 57.479 56.400 0.005 0.000 0.840 94 E CB 0.194 29.884 29.700 -0.017 0.000 0.772 94 E HN 0.484 nan 8.360 nan 0.000 0.491 95 S N -0.134 115.576 115.700 0.017 0.000 2.603 95 S HA 0.036 4.506 4.470 -0.000 0.000 0.229 95 S C 1.324 175.945 174.600 0.036 0.000 0.972 95 S CA 0.093 58.304 58.200 0.018 0.000 0.935 95 S CB 0.140 63.347 63.200 0.012 0.000 0.769 95 S HN 0.132 nan 8.310 nan 0.000 0.536 96 R N -0.260 120.282 120.500 0.070 0.000 2.590 96 R HA 0.293 4.633 4.340 -0.000 0.000 0.410 96 R C 1.255 177.526 176.300 -0.049 0.000 1.010 96 R CA 0.391 56.544 56.100 0.088 0.000 1.155 96 R CB 0.295 30.772 30.300 0.295 0.000 1.455 96 R HN 0.502 nan 8.270 nan 0.000 0.567 97 G N 1.064 109.832 108.800 -0.053 0.000 2.184 97 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.264 97 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.264 97 G C -0.058 174.744 174.900 -0.163 0.000 0.975 97 G CA 0.402 45.424 45.100 -0.129 0.000 0.642 97 G HN 0.286 nan 8.290 nan 0.000 0.536 98 Y N -0.101 120.185 120.300 -0.023 0.000 2.301 98 Y HA 0.647 5.197 4.550 -0.000 0.000 0.328 98 Y C 1.181 177.068 175.900 -0.022 0.000 1.242 98 Y CA -0.357 57.731 58.100 -0.020 0.000 1.323 98 Y CB 0.757 39.204 38.460 -0.022 0.000 1.266 98 Y HN 0.127 nan 8.280 nan 0.000 0.527 99 I N 1.663 122.337 120.570 0.172 0.000 2.498 99 I HA 0.404 4.574 4.170 -0.000 0.000 0.290 99 I C 0.321 176.513 176.117 0.125 0.000 1.032 99 I CA -0.807 60.554 61.300 0.102 0.000 1.073 99 I CB 1.876 39.920 38.000 0.074 0.000 1.251 99 I HN 0.712 nan 8.210 nan 0.000 0.426 100 G N 4.997 113.850 108.800 0.088 0.000 2.395 100 G HA2 0.530 4.490 3.960 -0.000 0.000 0.283 100 G HA3 0.530 4.490 3.960 -0.000 0.000 0.283 100 G C -0.878 174.266 174.900 0.407 0.000 1.178 100 G CA -0.228 44.979 45.100 0.178 0.000 0.837 100 G HN 0.341 nan 8.290 nan 0.000 0.518 101 V N 2.920 123.045 119.914 0.352 0.000 2.588 101 V HA 0.419 4.539 4.120 -0.000 0.000 0.304 101 V C -0.655 175.266 176.094 -0.288 0.000 1.042 101 V CA -0.789 61.541 62.300 0.050 0.000 0.877 101 V CB 1.761 33.639 31.823 0.091 0.000 0.996 101 V HN 0.677 nan 8.190 nan 0.000 0.425 102 L N 5.647 126.421 121.223 -0.747 0.000 2.309 102 L HA 0.723 5.063 4.340 -0.000 0.000 0.282 102 L C -1.205 175.163 176.870 -0.837 0.000 1.036 102 L CA 0.195 54.513 54.840 -0.870 0.000 0.806 102 L CB 1.207 42.512 42.059 -1.256 0.000 1.220 102 L HN 0.460 nan 8.230 nan 0.000 0.429 103 F N 2.069 121.880 119.950 -0.232 0.000 2.551 103 F HA 0.357 4.884 4.527 0.000 0.000 0.316 103 F C -0.373 175.349 175.800 -0.131 0.000 1.089 103 F CA -0.929 56.973 58.000 -0.164 0.000 0.915 103 F CB 1.750 40.650 39.000 -0.168 0.000 1.186 103 F HN 0.409 nan 8.300 nan 0.000 0.456 104 D N 1.742 122.208 120.400 0.110 0.000 2.412 104 D HA 0.487 5.127 4.640 -0.000 0.000 0.224 104 D C 0.584 176.935 176.300 0.085 0.000 1.093 104 D CA -0.153 53.884 54.000 0.062 0.000 0.850 104 D CB 1.623 42.444 40.800 0.035 0.000 1.046 104 D HN 0.599 nan 8.370 nan 0.000 0.507 105 A N 4.351 127.221 122.820 0.083 0.000 2.172 105 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 105 A C 1.385 179.083 177.584 0.191 0.000 1.154 105 A CA 0.584 52.695 52.037 0.124 0.000 0.701 105 A CB -0.639 18.417 19.000 0.094 0.000 0.789 105 A HN 0.763 nan 8.150 nan 0.000 0.465 106 N N -2.368 116.425 118.700 0.155 0.000 2.710 106 N HA -0.251 4.489 4.740 -0.000 0.000 0.249 106 N C 0.442 176.031 175.510 0.132 0.000 1.059 106 N CA 1.636 54.759 53.050 0.122 0.000 0.720 106 N CB -1.681 36.853 38.487 0.079 0.000 0.983 106 N HN 1.575 nan 8.380 nan 0.000 0.544 107 A N -1.485 121.481 122.820 0.243 0.000 2.798 107 A HA -0.249 4.071 4.320 -0.000 0.000 0.282 107 A C 0.021 177.509 177.584 -0.159 0.000 1.464 107 A CA 1.444 53.502 52.037 0.035 0.000 0.844 107 A CB -1.393 17.585 19.000 -0.036 0.000 1.006 107 A HN 0.619 nan 8.150 nan 0.000 0.577 108 D N -0.886 119.548 120.400 0.056 0.000 2.440 108 D HA 0.428 5.068 4.640 -0.000 0.000 0.239 108 D C 1.048 177.431 176.300 0.139 0.000 1.084 108 D CA -0.242 53.772 54.000 0.023 0.000 0.843 108 D CB 0.918 41.747 40.800 0.048 0.000 1.097 108 D HN 0.274 nan 8.370 nan 0.000 0.531 109 I N 3.697 124.300 120.570 0.056 0.000 2.315 109 I HA -0.235 3.935 4.170 -0.000 0.000 0.251 109 I C 1.699 177.884 176.117 0.113 0.000 1.125 109 I CA 1.731 63.124 61.300 0.156 0.000 1.392 109 I CB 0.251 38.292 38.000 0.067 0.000 1.065 109 I HN 0.357 nan 8.210 nan 0.000 0.424 110 E N 0.107 120.344 120.200 0.062 0.000 2.112 110 E HA -0.192 4.158 4.350 -0.000 0.000 0.190 110 E C 2.272 178.893 176.600 0.034 0.000 0.979 110 E CA 0.618 57.041 56.400 0.039 0.000 0.814 110 E CB -0.372 29.341 29.700 0.021 0.000 0.762 110 E HN 0.377 nan 8.360 nan 0.000 0.460 111 R N 1.863 122.392 120.500 0.048 0.000 2.073 111 R HA -0.138 4.202 4.340 -0.000 0.000 0.234 111 R C 2.068 178.376 176.300 0.014 0.000 1.134 111 R CA 1.966 58.086 56.100 0.033 0.000 0.952 111 R CB -0.474 29.859 30.300 0.055 0.000 0.850 111 R HN 0.211 nan 8.270 nan 0.000 0.433 112 E N 0.223 120.456 120.200 0.054 0.000 2.085 112 E HA -0.242 4.107 4.350 -0.000 0.000 0.194 112 E C 1.606 178.181 176.600 -0.041 0.000 0.994 112 E CA 1.601 58.004 56.400 0.004 0.000 0.801 112 E CB 0.034 29.771 29.700 0.063 0.000 0.743 112 E HN 0.332 nan 8.360 nan 0.000 0.453 113 K N -0.451 119.945 120.400 -0.006 0.000 2.002 113 K HA -0.142 4.178 4.320 -0.000 0.000 0.209 113 K C 2.438 179.006 176.600 -0.053 0.000 1.048 113 K CA 1.716 57.990 56.287 -0.022 0.000 0.930 113 K CB -0.423 32.078 32.500 0.002 0.000 0.714 113 K HN 0.156 nan 8.250 nan 0.000 0.438 114 T N 1.025 115.551 114.554 -0.048 0.000 2.867 114 T HA -0.071 4.279 4.350 -0.000 0.000 0.268 114 T C 1.848 176.476 174.700 -0.120 0.000 1.057 114 T CA 0.837 62.899 62.100 -0.062 0.000 1.136 114 T CB -0.092 68.753 68.868 -0.038 0.000 0.874 114 T HN 0.092 nan 8.240 nan 0.000 0.466 115 L N 0.128 121.253 121.223 -0.163 0.000 2.056 115 L HA 0.054 4.394 4.340 -0.000 0.000 0.207 115 L C 2.715 179.365 176.870 -0.365 0.000 1.078 115 L CA 1.069 55.718 54.840 -0.318 0.000 0.749 115 L CB -0.487 41.363 42.059 -0.348 0.000 0.901 115 L HN 0.291 nan 8.230 nan 0.000 0.433 116 L N -0.670 120.402 121.223 -0.250 0.000 2.079 116 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 116 L C 2.878 179.642 176.870 -0.177 0.000 1.081 116 L CA 1.241 55.949 54.840 -0.221 0.000 0.752 116 L CB -0.465 41.510 42.059 -0.140 0.000 0.896 116 L HN 0.222 nan 8.230 nan 0.000 0.433 117 R N -0.351 120.069 120.500 -0.133 0.000 2.066 117 R HA -0.107 4.233 4.340 -0.000 0.000 0.232 117 R C 2.434 178.680 176.300 -0.091 0.000 1.131 117 R CA 1.299 57.347 56.100 -0.087 0.000 0.955 117 R CB -0.465 29.801 30.300 -0.057 0.000 0.851 117 R HN 0.350 nan 8.270 nan 0.000 0.432 118 A N 1.278 124.018 122.820 -0.133 0.000 1.877 118 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 118 A C 2.061 179.580 177.584 -0.107 0.000 1.186 118 A CA 1.332 53.305 52.037 -0.106 0.000 0.620 118 A CB -0.413 18.494 19.000 -0.155 0.000 0.822 118 A HN 0.107 nan 8.150 nan 0.000 0.443 119 I N 0.262 120.632 120.570 -0.333 0.000 2.208 119 I HA -0.181 3.989 4.170 -0.000 0.000 0.245 119 I C 2.598 178.697 176.117 -0.029 0.000 1.097 119 I CA 1.474 62.508 61.300 -0.443 0.000 1.363 119 I CB -0.819 36.814 38.000 -0.612 0.000 1.051 119 I HN 0.315 nan 8.210 nan 0.000 0.413 120 G N -0.672 108.095 108.800 -0.055 0.000 2.394 120 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.214 120 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.214 120 G C 1.739 176.672 174.900 0.055 0.000 1.176 120 G CA 0.997 46.101 45.100 0.007 0.000 0.786 120 G HN 0.506 nan 8.290 nan 0.000 0.533 121 S N 0.201 115.928 115.700 0.046 0.000 2.461 121 S HA 0.082 4.552 4.470 -0.000 0.000 0.228 121 S C 2.132 176.781 174.600 0.081 0.000 1.005 121 S CA 0.577 58.807 58.200 0.051 0.000 0.942 121 S CB -0.013 63.205 63.200 0.030 0.000 0.776 121 S HN 0.176 nan 8.310 nan 0.000 0.514 122 R N 1.206 121.800 120.500 0.155 0.000 2.299 122 R HA 0.330 4.670 4.340 -0.000 0.000 0.197 122 R C 1.518 177.860 176.300 0.069 0.000 0.971 122 R CA 0.480 56.672 56.100 0.154 0.000 1.030 122 R CB -0.704 29.785 30.300 0.316 0.000 0.932 122 R HN 0.615 nan 8.270 nan 0.000 0.477 123 G N -0.330 108.544 108.800 0.122 0.000 2.137 123 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.237 123 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.237 123 G C -0.130 174.794 174.900 0.040 0.000 1.002 123 G CA -0.396 44.736 45.100 0.054 0.000 0.702 123 G HN 0.182 nan 8.290 nan 0.000 0.515 124 F N 0.635 120.599 119.950 0.023 0.000 2.553 124 F HA 0.327 4.854 4.527 -0.000 0.000 0.356 124 F C 1.607 177.422 175.800 0.024 0.000 1.142 124 F CA 0.746 58.770 58.000 0.040 0.000 1.322 124 F CB 0.549 39.578 39.000 0.049 0.000 1.126 124 F HN 0.069 nan 8.300 nan 0.000 0.599 125 D N 0.200 120.710 120.400 0.183 0.000 2.249 125 D HA 0.188 4.828 4.640 -0.000 0.000 0.205 125 D C 0.805 177.143 176.300 0.063 0.000 0.962 125 D CA 0.900 54.965 54.000 0.108 0.000 0.860 125 D CB 0.206 41.076 40.800 0.117 0.000 0.955 125 D HN 0.582 nan 8.370 nan 0.000 0.505 126 G N -0.426 108.421 108.800 0.078 0.000 2.692 126 G HA2 0.553 4.513 3.960 -0.000 0.000 0.291 126 G HA3 0.553 4.513 3.960 -0.000 0.000 0.291 126 G C -2.139 172.753 174.900 -0.014 0.000 1.423 126 G CA -0.662 44.434 45.100 -0.008 0.000 0.843 126 G HN 0.036 nan 8.290 nan 0.000 0.486 127 L N 0.835 121.998 121.223 -0.099 0.000 2.446 127 L HA 0.666 5.006 4.340 -0.000 0.000 0.268 127 L C -1.080 175.679 176.870 -0.186 0.000 0.975 127 L CA -0.593 54.161 54.840 -0.144 0.000 0.848 127 L CB 1.358 43.287 42.059 -0.216 0.000 1.225 127 L HN 0.459 nan 8.230 nan 0.000 0.410 128 I N 5.689 126.188 120.570 -0.119 0.000 2.321 128 I HA 0.378 4.548 4.170 -0.000 0.000 0.291 128 I C -1.013 175.041 176.117 -0.105 0.000 0.998 128 I CA -0.649 60.584 61.300 -0.112 0.000 1.227 128 I CB 1.726 39.690 38.000 -0.060 0.000 1.368 128 I HN 0.485 nan 8.210 nan 0.000 0.466 129 L N 7.855 128.997 121.223 -0.134 0.000 2.343 129 L HA 0.376 4.716 4.340 -0.000 0.000 0.278 129 L C -0.561 176.275 176.870 -0.057 0.000 0.996 129 L CA -0.135 54.633 54.840 -0.119 0.000 0.831 129 L CB 1.510 43.455 42.059 -0.190 0.000 1.232 129 L HN 0.624 nan 8.230 nan 0.000 0.413 130 Q N 3.246 123.017 119.800 -0.049 0.000 2.571 130 Q HA 0.765 5.104 4.340 -0.000 0.000 0.243 130 Q C -1.059 174.860 176.000 -0.134 0.000 1.055 130 Q CA -0.329 55.468 55.803 -0.009 0.000 0.815 130 Q CB 1.324 30.129 28.738 0.112 0.000 1.151 130 Q HN 0.522 nan 8.270 nan 0.000 0.519 131 S N 0.465 116.032 115.700 -0.223 0.000 2.880 131 S HA 0.509 4.979 4.470 -0.000 0.000 0.308 131 S C -0.386 173.969 174.600 -0.408 0.000 1.195 131 S CA -0.841 57.007 58.200 -0.587 0.000 0.866 131 S CB 0.204 62.948 63.200 -0.759 0.000 1.254 131 S HN 0.578 nan 8.310 nan 0.000 0.571 132 F N 0.199 120.171 119.950 0.036 0.000 2.695 132 F HA 0.456 4.983 4.527 -0.000 0.000 0.303 132 F C 0.818 176.641 175.800 0.039 0.000 1.091 132 F CA -0.521 57.498 58.000 0.032 0.000 1.300 132 F CB -0.317 38.696 39.000 0.021 0.000 1.071 132 F HN 0.093 nan 8.300 nan 0.000 0.578 133 S N 1.824 117.605 115.700 0.135 0.000 2.545 133 S HA 0.147 4.617 4.470 -0.000 0.000 0.275 133 S C 0.245 174.917 174.600 0.120 0.000 1.299 133 S CA -0.811 57.470 58.200 0.135 0.000 1.048 133 S CB 0.257 63.517 63.200 0.098 0.000 0.938 133 S HN 0.163 nan 8.310 nan 0.000 0.496 134 N N 3.475 122.236 118.700 0.102 0.000 2.329 134 N HA 0.014 4.754 4.740 -0.000 0.000 0.237 134 N C -1.840 173.736 175.510 0.110 0.000 1.258 134 N CA -0.962 52.135 53.050 0.077 0.000 0.866 134 N CB 0.059 38.573 38.487 0.046 0.000 1.102 134 N HN 0.297 nan 8.380 nan 0.000 0.440 135 P HA -0.135 nan 4.420 nan 0.000 0.219 135 P C 1.345 178.715 177.300 0.116 0.000 1.146 135 P CA 1.119 64.264 63.100 0.075 0.000 0.808 135 P CB 0.312 31.767 31.700 -0.409 0.000 0.779 136 Q N -0.713 119.112 119.800 0.042 0.000 2.046 136 Q HA -0.129 4.211 4.340 -0.000 0.000 0.200 136 Q C 1.664 177.711 176.000 0.077 0.000 0.975 136 Q CA 2.017 57.847 55.803 0.045 0.000 0.836 136 Q CB -0.568 28.179 28.738 0.016 0.000 0.896 136 Q HN 0.164 nan 8.270 nan 0.000 0.428 137 T N 0.179 114.780 114.554 0.079 0.000 2.803 137 T HA -0.124 4.226 4.350 -0.000 0.000 0.269 137 T C 1.767 176.515 174.700 0.080 0.000 1.052 137 T CA 1.398 63.540 62.100 0.071 0.000 1.136 137 T CB -0.134 68.777 68.868 0.071 0.000 0.864 137 T HN 0.106 nan 8.240 nan 0.000 0.467 138 V N 1.018 121.015 119.914 0.138 0.000 2.788 138 V HA -0.072 4.048 4.120 -0.000 0.000 0.251 138 V C 2.507 178.681 176.094 0.133 0.000 1.068 138 V CA 1.227 63.605 62.300 0.129 0.000 1.090 138 V CB -0.502 31.445 31.823 0.207 0.000 0.710 138 V HN 0.474 nan 8.190 nan 0.000 0.467 139 Q N -0.117 119.794 119.800 0.185 0.000 2.137 139 Q HA -0.135 4.205 4.340 -0.000 0.000 0.198 139 Q C 2.115 178.161 176.000 0.077 0.000 0.960 139 Q CA 1.177 57.069 55.803 0.149 0.000 0.847 139 Q CB -0.059 28.766 28.738 0.144 0.000 0.915 139 Q HN 0.684 nan 8.270 nan 0.000 0.448 140 E N 0.179 120.415 120.200 0.061 0.000 2.401 140 E HA -0.124 4.226 4.350 -0.000 0.000 0.199 140 E C 1.514 178.129 176.600 0.025 0.000 1.023 140 E CA 0.684 57.106 56.400 0.037 0.000 0.859 140 E CB 0.148 29.867 29.700 0.032 0.000 0.780 140 E HN 0.414 nan 8.360 nan 0.000 0.523 141 I N -0.371 120.213 120.570 0.022 0.000 3.300 141 I HA -0.074 4.096 4.170 -0.000 0.000 0.279 141 I C 1.881 177.996 176.117 -0.004 0.000 1.172 141 I CA 0.345 61.647 61.300 0.002 0.000 1.431 141 I CB 0.249 38.240 38.000 -0.015 0.000 1.240 141 I HN 0.029 nan 8.210 nan 0.000 0.453 142 L N 0.011 121.233 121.223 -0.003 0.000 2.416 142 L HA 0.125 4.465 4.340 -0.000 0.000 0.216 142 L C 1.362 178.240 176.870 0.013 0.000 1.098 142 L CA 0.656 55.490 54.840 -0.010 0.000 0.840 142 L CB -1.052 40.981 42.059 -0.043 0.000 0.981 142 L HN 0.538 nan 8.230 nan 0.000 0.462 143 H N 0.442 119.532 119.070 0.034 0.000 2.527 143 H HA -0.229 4.327 4.556 -0.000 0.000 0.321 143 H C 1.041 176.395 175.328 0.044 0.000 1.092 143 H CA 0.689 56.763 56.048 0.043 0.000 1.118 143 H CB -2.803 26.977 29.762 0.030 0.000 1.536 143 H HN 0.634 nan 8.280 nan 0.000 0.407 144 Q N -1.993 117.843 119.800 0.059 0.000 2.468 144 Q HA -0.370 3.970 4.340 -0.000 0.000 0.256 144 Q C 1.763 177.782 176.000 0.033 0.000 0.984 144 Q CA 1.442 57.279 55.803 0.056 0.000 1.110 144 Q CB -1.459 27.315 28.738 0.060 0.000 1.527 144 Q HN 1.137 nan 8.270 nan 0.000 0.535 145 Q N -0.241 119.572 119.800 0.021 0.000 2.472 145 Q HA 0.065 4.405 4.340 -0.000 0.000 0.208 145 Q C 1.029 177.037 176.000 0.013 0.000 0.958 145 Q CA 1.036 56.850 55.803 0.018 0.000 0.932 145 Q CB 0.163 28.912 28.738 0.018 0.000 1.007 145 Q HN 0.622 nan 8.270 nan 0.000 0.508 146 M N -1.696 117.903 119.600 -0.001 0.000 2.578 146 M HA 0.665 5.145 4.480 -0.000 0.000 0.276 146 M C -3.053 173.224 176.300 -0.039 0.000 1.245 146 M CA -2.395 52.897 55.300 -0.013 0.000 0.871 146 M CB 1.720 34.314 32.600 -0.010 0.000 1.722 146 M HN -0.347 nan 8.290 nan 0.000 0.473 147 P HA 0.401 nan 4.420 nan 0.000 0.271 147 P C -1.285 175.930 177.300 -0.142 0.000 1.216 147 P CA -0.322 62.740 63.100 -0.063 0.000 0.776 147 P CB 0.904 32.568 31.700 -0.060 0.000 0.881 148 V N 3.388 123.186 119.914 -0.193 0.000 2.789 148 V HA 0.519 4.639 4.120 -0.000 0.000 0.311 148 V C -0.378 175.489 176.094 -0.377 0.000 1.073 148 V CA -0.636 61.399 62.300 -0.442 0.000 0.921 148 V CB 2.552 33.797 31.823 -0.964 0.000 1.009 148 V HN 0.193 nan 8.190 nan 0.000 0.426 149 V N 2.466 122.162 119.914 -0.363 0.000 2.686 149 V HA 0.659 4.779 4.120 -0.000 0.000 0.306 149 V C -0.085 175.931 176.094 -0.130 0.000 1.065 149 V CA -0.450 61.769 62.300 -0.134 0.000 0.894 149 V CB 2.137 33.925 31.823 -0.060 0.000 1.004 149 V HN 1.009 nan 8.190 nan 0.000 0.424 150 S N 4.072 119.822 115.700 0.083 0.000 2.593 150 S HA 0.901 5.371 4.470 -0.000 0.000 0.297 150 S C -0.856 173.811 174.600 0.111 0.000 1.112 150 S CA -0.564 57.708 58.200 0.120 0.000 1.043 150 S CB 1.999 65.421 63.200 0.370 0.000 1.054 150 S HN 0.597 nan 8.310 nan 0.000 0.516 151 V N 2.107 122.075 119.914 0.090 0.000 2.709 151 V HA 0.496 4.615 4.120 -0.000 0.000 0.308 151 V C 0.041 176.219 176.094 0.141 0.000 1.062 151 V CA -0.311 62.058 62.300 0.114 0.000 0.901 151 V CB 1.235 33.121 31.823 0.104 0.000 1.003 151 V HN 1.185 nan 8.190 nan 0.000 0.425 152 D N 1.418 121.908 120.400 0.151 0.000 3.012 152 D HA -0.212 4.428 4.640 -0.000 0.000 0.222 152 D C 1.177 177.498 176.300 0.035 0.000 1.167 152 D CA 1.509 55.570 54.000 0.101 0.000 0.854 152 D CB -0.083 40.778 40.800 0.103 0.000 1.107 152 D HN 0.577 nan 8.370 nan 0.000 0.421 153 R N 0.286 120.820 120.500 0.057 0.000 2.342 153 R HA 0.321 4.661 4.340 -0.000 0.000 0.204 153 R C -0.070 176.254 176.300 0.040 0.000 0.882 153 R CA 0.796 56.922 56.100 0.044 0.000 1.041 153 R CB 0.292 30.628 30.300 0.060 0.000 1.188 153 R HN 0.358 nan 8.270 nan 0.000 0.598 154 E N 1.509 121.736 120.200 0.045 0.000 2.273 154 E HA -0.222 4.128 4.350 -0.000 0.000 0.177 154 E C -0.347 176.262 176.600 0.015 0.000 1.511 154 E CA 0.733 57.150 56.400 0.029 0.000 0.675 154 E CB -1.297 28.418 29.700 0.025 0.000 1.094 154 E HN 0.403 nan 8.360 nan 0.000 0.348 155 M N -1.195 118.410 119.600 0.009 0.000 2.369 155 M HA 0.509 4.989 4.480 -0.000 0.000 0.291 155 M C 0.122 176.391 176.300 -0.050 0.000 1.178 155 M CA -0.577 54.715 55.300 -0.012 0.000 0.996 155 M CB 1.047 33.645 32.600 -0.003 0.000 1.472 155 M HN -0.195 nan 8.290 nan 0.000 0.496 156 D N 0.360 120.724 120.400 -0.060 0.000 2.181 156 D HA 0.450 5.090 4.640 -0.000 0.000 0.248 156 D C 0.070 176.299 176.300 -0.118 0.000 1.020 156 D CA 0.395 54.349 54.000 -0.076 0.000 0.891 156 D CB 1.680 42.448 40.800 -0.053 0.000 1.187 156 D HN 0.962 nan 8.370 nan 0.000 0.443 157 A N 1.193 123.941 122.820 -0.120 0.000 2.560 157 A HA -0.208 4.112 4.320 -0.000 0.000 0.299 157 A C 0.397 177.831 177.584 -0.250 0.000 1.484 157 A CA 0.240 52.189 52.037 -0.148 0.000 0.749 157 A CB -2.078 16.851 19.000 -0.118 0.000 1.072 157 A HN 0.552 nan 8.150 nan 0.000 0.426 158 C N 2.367 121.488 119.300 -0.297 0.000 2.349 158 C HA 0.556 5.016 4.460 -0.000 0.000 0.348 158 C C -0.018 174.652 174.990 -0.534 0.000 1.223 158 C CA -0.881 57.810 59.018 -0.544 0.000 1.746 158 C CB 0.165 27.627 27.740 -0.462 0.000 2.360 158 C HN 0.635 nan 8.230 nan 0.000 0.533 159 P HA 0.109 nan 4.420 nan 0.000 0.249 159 P C -0.682 176.553 177.300 -0.109 0.000 1.241 159 P CA 0.530 63.433 63.100 -0.328 0.000 0.781 159 P CB -0.143 31.413 31.700 -0.239 0.000 1.088 160 W N -1.827 119.468 121.300 -0.007 0.000 3.047 160 W HA 0.686 5.346 4.660 -0.000 0.000 0.341 160 W C -3.183 173.331 176.519 -0.008 0.000 1.225 160 W CA -3.313 54.026 57.345 -0.009 0.000 1.150 160 W CB -0.834 28.618 29.460 -0.012 0.000 1.470 160 W HN -0.386 nan 8.180 nan 0.000 0.578 161 P HA 0.119 nan 4.420 nan 0.000 0.269 161 P C -0.936 176.507 177.300 0.238 0.000 1.215 161 P CA 0.223 63.436 63.100 0.188 0.000 0.780 161 P CB 0.578 32.349 31.700 0.119 0.000 0.898 162 Q N 0.123 120.008 119.800 0.141 0.000 2.359 162 Q HA 0.569 4.909 4.340 -0.000 0.000 0.274 162 Q C -1.499 174.555 176.000 0.090 0.000 1.074 162 Q CA -0.949 54.934 55.803 0.133 0.000 0.810 162 Q CB 2.480 31.281 28.738 0.106 0.000 1.342 162 Q HN 0.096 nan 8.270 nan 0.000 0.427 163 V N 2.692 122.659 119.914 0.088 0.000 2.444 163 V HA 0.649 4.768 4.120 -0.000 0.000 0.294 163 V C -0.311 175.841 176.094 0.096 0.000 1.022 163 V CA -0.612 61.733 62.300 0.076 0.000 0.850 163 V CB 1.442 33.299 31.823 0.057 0.000 0.992 163 V HN 0.623 nan 8.190 nan 0.000 0.426 164 V N 1.678 121.648 119.914 0.094 0.000 3.181 164 V HA 0.771 4.891 4.120 -0.000 0.000 0.308 164 V C -0.233 175.929 176.094 0.114 0.000 1.214 164 V CA -0.563 61.799 62.300 0.104 0.000 1.053 164 V CB 2.131 34.002 31.823 0.081 0.000 1.069 164 V HN 0.626 nan 8.190 nan 0.000 0.441 165 T N 1.790 116.419 114.554 0.125 0.000 2.902 165 T HA 0.375 4.725 4.350 -0.000 0.000 0.280 165 T C -0.199 174.584 174.700 0.139 0.000 0.992 165 T CA 0.273 62.462 62.100 0.149 0.000 1.015 165 T CB 0.750 69.731 68.868 0.189 0.000 1.044 165 T HN 1.038 nan 8.240 nan 0.000 0.520 166 D N 1.949 122.443 120.400 0.157 0.000 2.845 166 D HA 0.050 4.690 4.640 -0.000 0.000 0.235 166 D C 0.754 177.172 176.300 0.197 0.000 1.158 166 D CA -0.316 53.779 54.000 0.159 0.000 0.990 166 D CB -0.252 40.633 40.800 0.141 0.000 1.094 166 D HN 0.228 nan 8.370 nan 0.000 0.486 167 N N 0.844 119.655 118.700 0.185 0.000 2.036 167 N HA -0.257 4.483 4.740 -0.000 0.000 0.199 167 N C 1.346 176.988 175.510 0.221 0.000 1.036 167 N CA 1.198 54.359 53.050 0.184 0.000 0.870 167 N CB -0.571 37.953 38.487 0.060 0.000 1.055 167 N HN 0.385 nan 8.380 nan 0.000 0.436 168 F N 2.538 122.539 119.950 0.085 0.000 2.069 168 F HA -0.163 4.364 4.527 -0.000 0.000 0.298 168 F C 2.377 178.236 175.800 0.097 0.000 1.113 168 F CA 1.480 59.522 58.000 0.070 0.000 1.214 168 F CB -0.211 38.810 39.000 0.034 0.000 0.978 168 F HN -0.023 nan 8.300 nan 0.000 0.474 169 E N 0.706 120.936 120.200 0.051 0.000 2.031 169 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 169 E C 2.460 179.037 176.600 -0.038 0.000 0.994 169 E CA 1.319 57.696 56.400 -0.037 0.000 0.800 169 E CB -1.043 28.726 29.700 0.115 0.000 0.752 169 E HN 0.496 nan 8.360 nan 0.000 0.447 170 A N 1.610 124.480 122.820 0.083 0.000 1.908 170 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 170 A C 2.429 180.087 177.584 0.124 0.000 1.181 170 A CA 2.306 54.410 52.037 0.112 0.000 0.627 170 A CB -0.605 18.517 19.000 0.203 0.000 0.818 170 A HN 0.284 nan 8.150 nan 0.000 0.445 171 A N -0.010 122.925 122.820 0.192 0.000 1.898 171 A HA -0.118 4.201 4.320 -0.000 0.000 0.216 171 A C 2.053 179.675 177.584 0.063 0.000 1.181 171 A CA 2.311 54.488 52.037 0.234 0.000 0.620 171 A CB -0.438 18.657 19.000 0.158 0.000 0.819 171 A HN 0.542 nan 8.150 nan 0.000 0.442 172 K N 0.449 120.745 120.400 -0.173 0.000 1.991 172 K HA -0.072 4.248 4.320 -0.000 0.000 0.212 172 K C 1.999 178.568 176.600 -0.051 0.000 1.049 172 K CA 2.113 58.264 56.287 -0.227 0.000 0.932 172 K CB -0.731 31.480 32.500 -0.482 0.000 0.717 172 K HN 0.285 nan 8.250 nan 0.000 0.441 173 A N 0.583 123.382 122.820 -0.035 0.000 1.940 173 A HA -0.092 4.228 4.320 -0.000 0.000 0.219 173 A C 2.408 180.018 177.584 0.043 0.000 1.176 173 A CA 2.264 54.302 52.037 0.002 0.000 0.631 173 A CB -1.191 17.807 19.000 -0.003 0.000 0.814 173 A HN 0.540 nan 8.150 nan 0.000 0.446 174 A N -0.926 121.955 122.820 0.102 0.000 1.858 174 A HA -0.092 4.228 4.320 -0.000 0.000 0.216 174 A C 2.321 180.111 177.584 0.343 0.000 1.190 174 A CA 2.320 54.467 52.037 0.184 0.000 0.617 174 A CB -1.376 17.767 19.000 0.238 0.000 0.827 174 A HN 0.439 nan 8.150 nan 0.000 0.443 175 T N -0.212 114.554 114.554 0.354 0.000 2.788 175 T HA -0.122 4.228 4.350 -0.000 0.000 0.268 175 T C 1.944 176.781 174.700 0.229 0.000 1.044 175 T CA 1.905 64.204 62.100 0.333 0.000 1.139 175 T CB -0.575 68.413 68.868 0.200 0.000 0.867 175 T HN 0.535 nan 8.240 nan 0.000 0.454 176 T N 1.772 116.404 114.554 0.129 0.000 2.788 176 T HA 0.024 4.374 4.350 -0.000 0.000 0.268 176 T C 2.401 177.140 174.700 0.066 0.000 1.044 176 T CA 1.071 63.219 62.100 0.079 0.000 1.139 176 T CB -0.455 68.433 68.868 0.034 0.000 0.867 176 T HN 0.452 nan 8.240 nan 0.000 0.454 177 A N 0.792 123.630 122.820 0.029 0.000 1.873 177 A HA 0.039 4.359 4.320 -0.000 0.000 0.215 177 A C 1.933 179.464 177.584 -0.087 0.000 1.186 177 A CA 1.203 53.188 52.037 -0.087 0.000 0.616 177 A CB -0.943 17.922 19.000 -0.224 0.000 0.823 177 A HN 0.455 nan 8.150 nan 0.000 0.442 178 F N -0.305 119.684 119.950 0.067 0.000 2.186 178 F HA -0.071 4.456 4.527 -0.000 0.000 0.299 178 F C 2.554 178.461 175.800 0.178 0.000 1.090 178 F CA 1.414 59.495 58.000 0.135 0.000 1.307 178 F CB -0.223 38.826 39.000 0.081 0.000 1.019 178 F HN 0.103 nan 8.300 nan 0.000 0.489 179 R N 0.540 121.212 120.500 0.286 0.000 2.073 179 R HA -0.169 4.171 4.340 -0.000 0.000 0.234 179 R C 1.899 178.267 176.300 0.114 0.000 1.134 179 R CA 1.511 57.723 56.100 0.187 0.000 0.952 179 R CB -0.591 29.790 30.300 0.134 0.000 0.850 179 R HN 0.368 nan 8.270 nan 0.000 0.433 180 Q N -0.065 119.782 119.800 0.077 0.000 2.561 180 Q HA -0.139 4.201 4.340 -0.000 0.000 0.217 180 Q C 0.665 176.676 176.000 0.018 0.000 0.980 180 Q CA 0.867 56.689 55.803 0.031 0.000 0.927 180 Q CB 0.165 28.908 28.738 0.008 0.000 0.980 180 Q HN 0.413 nan 8.270 nan 0.000 0.525 181 Q N -1.599 118.230 119.800 0.048 0.000 2.135 181 Q HA 0.213 4.553 4.340 -0.000 0.000 0.231 181 Q C 0.630 176.541 176.000 -0.148 0.000 0.817 181 Q CA 0.269 56.071 55.803 -0.002 0.000 1.073 181 Q CB 1.454 30.252 28.738 0.100 0.000 1.176 181 Q HN 0.429 nan 8.270 nan 0.000 0.478 182 G N 0.732 109.478 108.800 -0.090 0.000 2.253 182 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.251 182 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.251 182 G C -0.141 174.672 174.900 -0.144 0.000 0.998 182 G CA -0.191 44.814 45.100 -0.158 0.000 0.621 182 G HN 0.398 nan 8.290 nan 0.000 0.524 183 Y N 2.266 122.627 120.300 0.103 0.000 2.532 183 Y HA 0.405 4.954 4.550 -0.000 0.000 0.337 183 Y C 1.924 177.891 175.900 0.112 0.000 1.274 183 Y CA 0.627 58.794 58.100 0.110 0.000 1.817 183 Y CB 0.036 38.585 38.460 0.148 0.000 1.769 183 Y HN 0.391 nan 8.280 nan 0.000 0.447 184 Q N -0.161 119.753 119.800 0.190 0.000 2.378 184 Q HA -0.069 4.271 4.340 -0.000 0.000 0.205 184 Q C 0.384 176.507 176.000 0.205 0.000 0.954 184 Q CA 0.461 56.361 55.803 0.162 0.000 0.901 184 Q CB 0.306 29.104 28.738 0.099 0.000 0.981 184 Q HN 0.620 nan 8.270 nan 0.000 0.483 185 H N 0.081 119.208 119.070 0.095 0.000 2.489 185 H HA 0.408 4.964 4.556 -0.000 0.000 0.322 185 H C -1.313 174.051 175.328 0.059 0.000 1.091 185 H CA -0.720 55.366 56.048 0.065 0.000 1.291 185 H CB 0.915 30.706 29.762 0.048 0.000 1.436 185 H HN -0.146 nan 8.280 nan 0.000 0.480 186 V N 6.086 125.894 119.914 -0.177 0.000 2.588 186 V HA 0.198 4.318 4.120 -0.000 0.000 0.304 186 V C -0.458 175.445 176.094 -0.319 0.000 1.042 186 V CA -0.827 61.353 62.300 -0.199 0.000 0.877 186 V CB 1.815 33.630 31.823 -0.014 0.000 0.996 186 V HN 0.509 nan 8.190 nan 0.000 0.425 187 V N 5.158 124.914 119.914 -0.263 0.000 2.378 187 V HA 0.386 4.506 4.120 -0.000 0.000 0.288 187 V C -0.138 175.930 176.094 -0.043 0.000 1.016 187 V CA -0.621 61.566 62.300 -0.188 0.000 0.840 187 V CB 1.812 33.514 31.823 -0.201 0.000 0.994 187 V HN 0.628 nan 8.190 nan 0.000 0.431 188 V N 6.512 126.404 119.914 -0.036 0.000 2.385 188 V HA 0.331 4.451 4.120 -0.000 0.000 0.269 188 V C -0.134 175.930 176.094 -0.050 0.000 1.043 188 V CA -0.377 61.917 62.300 -0.009 0.000 0.906 188 V CB 1.319 33.125 31.823 -0.030 0.000 0.995 188 V HN 0.629 nan 8.190 nan 0.000 0.467 189 L N 5.967 127.202 121.223 0.020 0.000 2.276 189 L HA 0.778 5.118 4.340 -0.000 0.000 0.286 189 L C -0.078 176.749 176.870 -0.073 0.000 1.024 189 L CA 0.826 55.606 54.840 -0.099 0.000 0.826 189 L CB 1.368 43.408 42.059 -0.030 0.000 1.211 189 L HN 0.815 nan 8.230 nan 0.000 0.422 190 T N 2.362 116.780 114.554 -0.227 0.000 2.841 190 T HA 0.635 4.985 4.350 -0.000 0.000 0.296 190 T C -0.396 174.208 174.700 -0.160 0.000 1.166 190 T CA -0.367 61.692 62.100 -0.068 0.000 1.007 190 T CB 1.278 70.109 68.868 -0.061 0.000 1.253 190 T HN 0.583 nan 8.240 nan 0.000 0.511 191 S N 1.031 116.849 115.700 0.197 0.000 2.645 191 S HA 0.336 4.806 4.470 -0.000 0.000 0.266 191 S C -0.115 174.486 174.600 0.002 0.000 1.258 191 S CA -0.676 57.638 58.200 0.189 0.000 0.990 191 S CB 0.685 64.094 63.200 0.349 0.000 0.967 191 S HN 0.811 nan 8.310 nan 0.000 0.556 192 E N 0.563 120.753 120.200 -0.018 0.000 2.868 192 E HA -0.088 4.262 4.350 -0.000 0.000 0.246 192 E C 0.589 177.162 176.600 -0.045 0.000 0.962 192 E CA -0.054 56.314 56.400 -0.052 0.000 0.955 192 E CB 0.044 29.724 29.700 -0.033 0.000 0.903 192 E HN 0.465 nan 8.360 nan 0.000 0.524 193 L N 4.371 125.545 121.223 -0.081 0.000 2.017 193 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 193 L C 2.362 179.215 176.870 -0.029 0.000 1.073 193 L CA 1.800 56.600 54.840 -0.067 0.000 0.745 193 L CB -0.517 41.470 42.059 -0.121 0.000 0.894 193 L HN 0.708 nan 8.230 nan 0.000 0.432 194 E N 0.357 120.539 120.200 -0.030 0.000 2.472 194 E HA -0.179 4.171 4.350 -0.000 0.000 0.200 194 E C 1.988 178.586 176.600 -0.005 0.000 1.046 194 E CA 0.707 57.100 56.400 -0.012 0.000 0.871 194 E CB -0.165 29.525 29.700 -0.016 0.000 0.806 194 E HN 0.540 nan 8.360 nan 0.000 0.533 195 L N 0.369 121.588 121.223 -0.007 0.000 2.418 195 L HA 0.121 4.461 4.340 -0.000 0.000 0.218 195 L C 0.970 177.855 176.870 0.024 0.000 1.125 195 L CA 0.112 54.952 54.840 0.000 0.000 0.835 195 L CB 0.446 42.495 42.059 -0.015 0.000 0.953 195 L HN 0.053 nan 8.230 nan 0.000 0.454 196 S N -1.389 114.323 115.700 0.020 0.000 2.540 196 S HA 0.376 4.846 4.470 -0.000 0.000 0.275 196 S C 0.569 175.178 174.600 0.015 0.000 1.123 196 S CA -0.845 57.372 58.200 0.028 0.000 0.907 196 S CB 1.378 64.590 63.200 0.021 0.000 1.081 196 S HN -0.007 nan 8.310 nan 0.000 0.476 197 R N 1.767 122.277 120.500 0.017 0.000 2.161 197 R HA 0.026 4.366 4.340 -0.000 0.000 0.213 197 R C 2.185 178.487 176.300 0.004 0.000 1.055 197 R CA 1.633 57.742 56.100 0.014 0.000 0.996 197 R CB -1.676 28.633 30.300 0.015 0.000 0.901 197 R HN 0.869 nan 8.270 nan 0.000 0.456 198 T N -1.168 113.375 114.554 -0.017 0.000 2.867 198 T HA -0.042 4.308 4.350 -0.000 0.000 0.268 198 T C 1.931 176.585 174.700 -0.076 0.000 1.057 198 T CA 0.662 62.730 62.100 -0.052 0.000 1.136 198 T CB -0.025 68.784 68.868 -0.097 0.000 0.874 198 T HN 0.167 nan 8.240 nan 0.000 0.466 199 R N 1.084 121.550 120.500 -0.057 0.000 2.075 199 R HA -0.002 4.338 4.340 -0.000 0.000 0.232 199 R C 2.954 179.266 176.300 0.020 0.000 1.126 199 R CA 1.687 57.758 56.100 -0.048 0.000 0.963 199 R CB -0.336 29.947 30.300 -0.028 0.000 0.858 199 R HN 0.557 nan 8.270 nan 0.000 0.435 200 Q N 0.267 120.094 119.800 0.046 0.000 2.124 200 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 200 Q C 1.927 178.004 176.000 0.130 0.000 0.977 200 Q CA 1.057 56.928 55.803 0.113 0.000 0.850 200 Q CB 0.058 28.842 28.738 0.077 0.000 0.901 200 Q HN 0.265 nan 8.270 nan 0.000 0.429 201 E N 0.874 121.127 120.200 0.088 0.000 2.077 201 E HA -0.155 4.194 4.350 -0.000 0.000 0.193 201 E C 1.982 178.684 176.600 0.169 0.000 0.989 201 E CA 1.058 57.541 56.400 0.139 0.000 0.800 201 E CB -0.096 29.672 29.700 0.114 0.000 0.746 201 E HN 0.339 nan 8.360 nan 0.000 0.452 202 R N -0.254 120.285 120.500 0.065 0.000 2.081 202 R HA -0.155 4.185 4.340 -0.000 0.000 0.235 202 R C 2.397 178.712 176.300 0.024 0.000 1.131 202 R CA 1.338 57.455 56.100 0.028 0.000 0.960 202 R CB -0.452 29.778 30.300 -0.116 0.000 0.856 202 R HN 0.196 nan 8.270 nan 0.000 0.436 203 Y N 1.537 121.798 120.300 -0.064 0.000 2.293 203 Y HA -0.106 4.444 4.550 -0.000 0.000 0.291 203 Y C 2.290 178.188 175.900 -0.004 0.000 1.137 203 Y CA 1.157 59.210 58.100 -0.078 0.000 1.202 203 Y CB -0.165 38.258 38.460 -0.062 0.000 0.990 203 Y HN -0.149 nan 8.280 nan 0.000 0.537 204 R N -0.307 120.157 120.500 -0.061 0.000 2.092 204 R HA -0.090 4.250 4.340 -0.000 0.000 0.231 204 R C 2.403 178.802 176.300 0.166 0.000 1.119 204 R CA 1.209 57.308 56.100 -0.002 0.000 0.970 204 R CB -0.723 29.681 30.300 0.173 0.000 0.864 204 R HN 0.514 nan 8.270 nan 0.000 0.440 205 G N 0.615 109.462 108.800 0.079 0.000 2.422 205 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.218 205 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.218 205 G C 1.410 176.148 174.900 -0.269 0.000 1.140 205 G CA 0.442 45.287 45.100 -0.425 0.000 0.775 205 G HN 0.236 nan 8.290 nan 0.000 0.545 206 I N 0.136 120.580 120.570 -0.211 0.000 2.353 206 I HA -0.019 4.151 4.170 -0.000 0.000 0.248 206 I C 2.584 178.608 176.117 -0.154 0.000 1.119 206 I CA 0.430 61.617 61.300 -0.188 0.000 1.417 206 I CB -0.121 37.721 38.000 -0.265 0.000 1.078 206 I HN 0.107 nan 8.210 nan 0.000 0.421 207 L N 0.659 121.736 121.223 -0.244 0.000 2.141 207 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 207 L C 2.694 179.519 176.870 -0.075 0.000 1.094 207 L CA 1.146 55.861 54.840 -0.208 0.000 0.763 207 L CB -0.482 41.356 42.059 -0.369 0.000 0.908 207 L HN 0.234 nan 8.230 nan 0.000 0.437 208 A N -0.753 122.053 122.820 -0.023 0.000 2.168 208 A HA 0.121 4.441 4.320 -0.000 0.000 0.215 208 A C 1.966 179.561 177.584 0.018 0.000 1.152 208 A CA 1.394 53.458 52.037 0.045 0.000 0.716 208 A CB -0.258 18.851 19.000 0.182 0.000 0.794 208 A HN 0.404 nan 8.150 nan 0.000 0.465 209 A N -1.803 121.011 122.820 -0.009 0.000 2.551 209 A HA 0.700 5.020 4.320 -0.000 0.000 0.252 209 A C 0.942 178.549 177.584 0.038 0.000 1.199 209 A CA 0.657 52.703 52.037 0.014 0.000 0.972 209 A CB -0.189 18.814 19.000 0.005 0.000 1.153 209 A HN 0.839 nan 8.150 nan 0.000 0.559 210 A N -0.310 122.527 122.820 0.030 0.000 2.304 210 A HA 0.546 4.866 4.320 -0.000 0.000 0.301 210 A C 0.796 178.413 177.584 0.055 0.000 1.132 210 A CA 0.068 52.138 52.037 0.055 0.000 0.819 210 A CB 0.730 19.758 19.000 0.047 0.000 1.094 210 A HN 0.393 nan 8.150 nan 0.000 0.492 211 Q N 0.011 119.856 119.800 0.074 0.000 2.008 211 Q HA -0.064 4.276 4.340 -0.000 0.000 0.196 211 Q C -0.437 175.605 176.000 0.071 0.000 0.973 211 Q CA 1.495 57.337 55.803 0.064 0.000 0.826 211 Q CB 0.120 28.897 28.738 0.066 0.000 0.894 211 Q HN 0.824 nan 8.270 nan 0.000 0.439 212 D N -0.423 120.042 120.400 0.109 0.000 2.649 212 D HA 0.400 5.040 4.640 -0.000 0.000 0.249 212 D C -1.681 174.741 176.300 0.203 0.000 1.112 212 D CA -0.563 53.520 54.000 0.139 0.000 0.850 212 D CB 2.084 42.958 40.800 0.123 0.000 1.399 212 D HN -0.022 nan 8.370 nan 0.000 0.503 213 V N 3.330 123.337 119.914 0.156 0.000 2.638 213 V HA 0.497 4.617 4.120 -0.000 0.000 0.306 213 V C -0.665 175.506 176.094 0.129 0.000 1.052 213 V CA -0.898 61.477 62.300 0.125 0.000 0.885 213 V CB 2.069 33.953 31.823 0.101 0.000 0.999 213 V HN 0.540 nan 8.190 nan 0.000 0.424 214 D N 2.486 122.935 120.400 0.082 0.000 2.505 214 D HA 0.589 5.229 4.640 -0.000 0.000 0.249 214 D C -0.643 175.650 176.300 -0.012 0.000 1.082 214 D CA -0.086 53.950 54.000 0.060 0.000 0.839 214 D CB 2.730 43.590 40.800 0.099 0.000 1.317 214 D HN 0.550 nan 8.370 nan 0.000 0.497 215 V N 0.005 119.894 119.914 -0.042 0.000 2.628 215 V HA 0.718 4.838 4.120 -0.000 0.000 0.306 215 V C -0.966 175.036 176.094 -0.153 0.000 1.045 215 V CA -0.873 61.355 62.300 -0.120 0.000 0.905 215 V CB 1.967 33.656 31.823 -0.223 0.000 0.997 215 V HN 0.305 nan 8.190 nan 0.000 0.436 216 L N 3.290 124.397 121.223 -0.194 0.000 2.388 216 L HA 0.616 4.956 4.340 -0.000 0.000 0.267 216 L C -0.170 176.520 176.870 -0.300 0.000 0.995 216 L CA -0.023 54.677 54.840 -0.234 0.000 0.864 216 L CB 1.181 43.088 42.059 -0.255 0.000 1.216 216 L HN 0.892 nan 8.230 nan 0.000 0.430 217 E N 3.367 123.403 120.200 -0.274 0.000 2.283 217 E HA 0.538 4.888 4.350 -0.000 0.000 0.278 217 E C -1.112 175.290 176.600 -0.331 0.000 1.027 217 E CA -0.558 55.670 56.400 -0.287 0.000 0.843 217 E CB 2.079 31.650 29.700 -0.215 0.000 1.062 217 E HN 0.405 nan 8.360 nan 0.000 0.401 218 V N 2.248 121.904 119.914 -0.429 0.000 2.540 218 V HA 0.170 4.290 4.120 -0.000 0.000 0.302 218 V C -0.129 175.806 176.094 -0.265 0.000 1.035 218 V CA -0.789 61.213 62.300 -0.497 0.000 0.873 218 V CB 1.882 33.044 31.823 -1.102 0.000 0.992 218 V HN 0.588 nan 8.190 nan 0.000 0.428 219 S N 2.693 118.321 115.700 -0.120 0.000 2.416 219 S HA 0.201 4.671 4.470 -0.000 0.000 0.287 219 S C 1.065 175.744 174.600 0.131 0.000 1.139 219 S CA -0.487 57.723 58.200 0.017 0.000 1.058 219 S CB 0.408 63.631 63.200 0.039 0.000 0.967 219 S HN 0.801 nan 8.310 nan 0.000 0.495 220 E N 2.825 123.146 120.200 0.201 0.000 2.396 220 E HA -0.109 4.240 4.350 -0.000 0.000 0.200 220 E C 1.459 178.251 176.600 0.321 0.000 1.023 220 E CA 1.143 57.740 56.400 0.328 0.000 0.857 220 E CB -0.021 29.821 29.700 0.237 0.000 0.775 220 E HN 0.791 nan 8.360 nan 0.000 0.525 221 S N -0.638 115.189 115.700 0.212 0.000 2.556 221 S HA 0.128 4.597 4.470 -0.000 0.000 0.216 221 S C 0.670 175.367 174.600 0.160 0.000 0.970 221 S CA -0.461 57.831 58.200 0.152 0.000 0.912 221 S CB 0.878 64.119 63.200 0.069 0.000 0.790 221 S HN 0.006 nan 8.310 nan 0.000 0.504 222 S N 0.382 116.226 115.700 0.239 0.000 2.325 222 S HA 0.547 5.017 4.470 -0.000 0.000 0.228 222 S C -1.295 173.476 174.600 0.285 0.000 0.942 222 S CA -0.792 57.517 58.200 0.183 0.000 1.070 222 S CB 0.076 63.335 63.200 0.098 0.000 1.232 222 S HN 0.697 nan 8.310 nan 0.000 0.405 223 Y N 1.447 121.791 120.300 0.073 0.000 2.677 223 Y HA 0.615 5.165 4.550 -0.000 0.000 0.334 223 Y C -1.502 174.460 175.900 0.103 0.000 1.196 223 Y CA -1.079 57.064 58.100 0.072 0.000 1.059 223 Y CB 0.646 39.152 38.460 0.075 0.000 1.315 223 Y HN 0.444 nan 8.280 nan 0.000 0.455 224 N N 1.035 119.802 118.700 0.111 0.000 2.342 224 N HA 0.141 4.881 4.740 -0.000 0.000 0.293 224 N C 0.077 175.725 175.510 0.229 0.000 1.026 224 N CA -0.323 52.752 53.050 0.042 0.000 0.857 224 N CB 1.336 39.858 38.487 0.059 0.000 1.256 224 N HN 1.082 nan 8.380 nan 0.000 0.484 225 H N 3.289 122.445 119.070 0.143 0.000 2.251 225 H HA -0.206 4.350 4.556 -0.000 0.000 0.294 225 H C 1.974 177.537 175.328 0.393 0.000 1.078 225 H CA 3.426 59.686 56.048 0.354 0.000 1.246 225 H CB -0.092 29.774 29.762 0.173 0.000 1.358 225 H HN 0.667 nan 8.280 nan 0.000 0.488 226 S N -0.027 115.754 115.700 0.135 0.000 2.383 226 S HA -0.222 4.248 4.470 -0.000 0.000 0.229 226 S C 2.129 176.783 174.600 0.089 0.000 1.030 226 S CA 1.369 59.619 58.200 0.083 0.000 1.002 226 S CB -0.332 62.940 63.200 0.120 0.000 0.829 226 S HN 0.578 nan 8.310 nan 0.000 0.467 227 E N 1.502 121.751 120.200 0.081 0.000 2.058 227 E HA -0.116 4.234 4.350 -0.000 0.000 0.194 227 E C 2.119 178.712 176.600 -0.011 0.000 0.997 227 E CA 1.597 58.023 56.400 0.043 0.000 0.801 227 E CB -0.432 29.299 29.700 0.052 0.000 0.746 227 E HN 0.483 nan 8.360 nan 0.000 0.450 228 V N 0.604 120.510 119.914 -0.013 0.000 2.427 228 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 228 V C 2.493 178.380 176.094 -0.344 0.000 1.051 228 V CA 2.176 64.348 62.300 -0.213 0.000 1.048 228 V CB -0.826 30.837 31.823 -0.268 0.000 0.666 228 V HN 0.417 nan 8.190 nan 0.000 0.456 229 H N 0.278 119.180 119.070 -0.280 0.000 2.352 229 H HA -0.187 4.369 4.556 -0.000 0.000 0.299 229 H C 2.343 177.601 175.328 -0.116 0.000 1.097 229 H CA 2.258 58.191 56.048 -0.190 0.000 1.311 229 H CB 0.029 29.739 29.762 -0.086 0.000 1.377 229 H HN 0.472 nan 8.280 nan 0.000 0.504 230 Q N -0.231 119.516 119.800 -0.089 0.000 2.046 230 Q HA -0.130 4.210 4.340 -0.000 0.000 0.200 230 Q C 2.505 178.417 176.000 -0.148 0.000 0.975 230 Q CA 1.332 57.079 55.803 -0.095 0.000 0.836 230 Q CB -0.057 28.688 28.738 0.012 0.000 0.896 230 Q HN 0.391 nan 8.270 nan 0.000 0.428 231 R N 0.332 120.745 120.500 -0.145 0.000 2.193 231 R HA -0.145 4.195 4.340 -0.000 0.000 0.229 231 R C 1.992 178.184 176.300 -0.179 0.000 1.110 231 R CA 0.634 56.649 56.100 -0.142 0.000 0.988 231 R CB -0.028 30.186 30.300 -0.142 0.000 0.871 231 R HN 0.176 nan 8.270 nan 0.000 0.458 232 L N -0.287 120.784 121.223 -0.255 0.000 2.068 232 L HA -0.008 4.332 4.340 -0.000 0.000 0.204 232 L C 1.820 178.569 176.870 -0.201 0.000 1.076 232 L CA 1.862 56.551 54.840 -0.252 0.000 0.753 232 L CB -0.492 41.363 42.059 -0.340 0.000 0.910 232 L HN 0.053 nan 8.230 nan 0.000 0.439 233 T N -0.595 113.801 114.554 -0.262 0.000 2.833 233 T HA -0.194 4.156 4.350 -0.000 0.000 0.269 233 T C 1.791 176.429 174.700 -0.103 0.000 1.054 233 T CA 1.305 63.290 62.100 -0.192 0.000 1.135 233 T CB -0.132 68.600 68.868 -0.228 0.000 0.869 233 T HN 0.386 nan 8.240 nan 0.000 0.466 234 Q N 0.511 120.251 119.800 -0.101 0.000 1.975 234 Q HA -0.067 4.273 4.340 -0.000 0.000 0.205 234 Q C 2.467 178.450 176.000 -0.028 0.000 0.990 234 Q CA 1.411 57.180 55.803 -0.056 0.000 0.845 234 Q CB -0.471 28.232 28.738 -0.060 0.000 0.913 234 Q HN 0.487 nan 8.270 nan 0.000 0.420 235 L N 0.415 121.617 121.223 -0.035 0.000 2.129 235 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 235 L C 2.353 179.272 176.870 0.082 0.000 1.087 235 L CA 0.907 55.757 54.840 0.016 0.000 0.757 235 L CB -0.418 41.623 42.059 -0.029 0.000 0.896 235 L HN 0.278 nan 8.230 nan 0.000 0.434 236 I N -0.646 119.931 120.570 0.011 0.000 2.500 236 I HA -0.165 4.005 4.170 -0.000 0.000 0.252 236 I C 2.225 178.385 176.117 0.071 0.000 1.142 236 I CA 1.643 62.959 61.300 0.025 0.000 1.451 236 I CB -0.300 37.673 38.000 -0.044 0.000 1.093 236 I HN 0.368 nan 8.210 nan 0.000 0.430 237 T N -2.479 112.095 114.554 0.035 0.000 3.054 237 T HA 0.054 4.404 4.350 -0.000 0.000 0.255 237 T C 1.570 176.280 174.700 0.017 0.000 1.035 237 T CA -0.141 61.975 62.100 0.027 0.000 0.941 237 T CB 0.019 68.892 68.868 0.008 0.000 1.026 237 T HN 0.423 nan 8.240 nan 0.000 0.533 238 Q N 1.847 121.658 119.800 0.018 0.000 2.112 238 Q HA -0.037 4.303 4.340 -0.000 0.000 0.206 238 Q C 1.167 177.151 176.000 -0.025 0.000 0.987 238 Q CA 1.568 57.369 55.803 -0.005 0.000 0.858 238 Q CB -0.938 27.798 28.738 -0.004 0.000 0.905 238 Q HN 0.714 nan 8.270 nan 0.000 0.420 239 N N 0.022 118.696 118.700 -0.044 0.000 2.319 239 N HA 0.424 5.164 4.740 -0.000 0.000 0.305 239 N C -0.359 175.132 175.510 -0.032 0.000 1.103 239 N CA -0.030 52.977 53.050 -0.071 0.000 0.815 239 N CB 1.096 39.484 38.487 -0.165 0.000 1.288 239 N HN 0.380 nan 8.380 nan 0.000 0.493 240 D N -0.057 120.330 120.400 -0.021 0.000 2.352 240 D HA 0.083 4.723 4.640 -0.000 0.000 0.236 240 D C 0.842 177.147 176.300 0.009 0.000 1.148 240 D CA 0.081 54.084 54.000 0.004 0.000 0.844 240 D CB -0.522 40.279 40.800 0.001 0.000 0.933 240 D HN 0.788 nan 8.370 nan 0.000 0.507 241 Q N -0.453 119.339 119.800 -0.012 0.000 2.395 241 Q HA 0.068 4.408 4.340 -0.000 0.000 0.271 241 Q C -0.119 175.932 176.000 0.084 0.000 1.026 241 Q CA -0.109 55.696 55.803 0.004 0.000 0.900 241 Q CB 0.970 29.669 28.738 -0.066 0.000 1.266 241 Q HN 0.264 nan 8.270 nan 0.000 0.430 242 K N 2.004 122.457 120.400 0.088 0.000 2.382 242 K HA 0.088 4.408 4.320 -0.000 0.000 0.286 242 K C -0.836 175.931 176.600 0.278 0.000 1.062 242 K CA 0.286 56.659 56.287 0.142 0.000 1.000 242 K CB 0.368 32.871 32.500 0.005 0.000 0.954 242 K HN 0.547 nan 8.250 nan 0.000 0.470 243 T N 2.137 116.858 114.554 0.278 0.000 2.925 243 T HA 0.327 4.677 4.350 -0.000 0.000 0.285 243 T C -1.208 173.497 174.700 0.009 0.000 1.021 243 T CA -0.742 61.462 62.100 0.174 0.000 1.042 243 T CB 1.804 70.746 68.868 0.123 0.000 1.037 243 T HN 0.344 nan 8.240 nan 0.000 0.481 244 V N 1.892 121.710 119.914 -0.160 0.000 2.482 244 V HA 0.742 4.862 4.120 -0.000 0.000 0.295 244 V C -0.440 175.449 176.094 -0.343 0.000 1.026 244 V CA -0.833 61.222 62.300 -0.409 0.000 0.856 244 V CB 0.761 32.212 31.823 -0.620 0.000 1.001 244 V HN 1.115 nan 8.190 nan 0.000 0.424 245 A N 6.948 129.539 122.820 -0.381 0.000 2.354 245 A HA 0.634 4.954 4.320 -0.000 0.000 0.281 245 A C -0.730 176.804 177.584 -0.083 0.000 1.174 245 A CA -0.159 51.731 52.037 -0.244 0.000 0.828 245 A CB 0.017 18.748 19.000 -0.448 0.000 1.099 245 A HN 1.076 nan 8.150 nan 0.000 0.516 246 F N 3.291 123.225 119.950 -0.026 0.000 2.382 246 F HA 0.549 5.076 4.527 0.000 0.000 0.361 246 F C 0.471 176.400 175.800 0.216 0.000 1.109 246 F CA -0.773 57.261 58.000 0.057 0.000 1.031 246 F CB 0.985 39.968 39.000 -0.028 0.000 1.234 246 F HN 0.702 nan 8.300 nan 0.000 0.445 247 A N 5.781 129.005 122.820 0.673 0.000 2.320 247 A HA 0.396 4.716 4.320 -0.000 0.000 0.287 247 A C 0.069 178.006 177.584 0.588 0.000 1.181 247 A CA -0.424 51.901 52.037 0.480 0.000 0.831 247 A CB 0.824 19.945 19.000 0.200 0.000 1.102 247 A HN 0.863 nan 8.150 nan 0.000 0.513 248 L N 1.084 122.569 121.223 0.438 0.000 2.558 248 L HA 0.265 4.605 4.340 -0.000 0.000 0.225 248 L C 0.879 177.880 176.870 0.217 0.000 1.128 248 L CA 1.367 56.412 54.840 0.342 0.000 0.868 248 L CB -0.714 41.428 42.059 0.138 0.000 1.006 248 L HN 0.761 nan 8.230 nan 0.000 0.454 249 K N -1.138 119.413 120.400 0.251 0.000 2.542 249 K HA 0.108 4.428 4.320 -0.000 0.000 0.259 249 K C 0.671 177.280 176.600 0.016 0.000 0.932 249 K CA -0.374 55.952 56.287 0.066 0.000 0.820 249 K CB 1.699 34.159 32.500 -0.067 0.000 1.345 249 K HN -0.113 nan 8.250 nan 0.000 0.432 250 E N 2.702 122.896 120.200 -0.010 0.000 2.097 250 E HA -0.263 4.087 4.350 -0.000 0.000 0.196 250 E C 1.525 178.043 176.600 -0.138 0.000 1.000 250 E CA 2.157 58.538 56.400 -0.031 0.000 0.804 250 E CB 0.131 29.840 29.700 0.015 0.000 0.740 250 E HN 0.609 nan 8.360 nan 0.000 0.454 251 R N -0.341 119.984 120.500 -0.293 0.000 2.105 251 R HA -0.172 4.168 4.340 -0.000 0.000 0.239 251 R C 2.039 178.168 176.300 -0.285 0.000 1.135 251 R CA 1.814 57.688 56.100 -0.378 0.000 0.967 251 R CB -1.070 28.855 30.300 -0.625 0.000 0.861 251 R HN 0.320 nan 8.270 nan 0.000 0.442 252 W N 1.100 122.381 121.300 -0.033 0.000 2.402 252 W HA 0.027 4.687 4.660 -0.000 0.000 0.286 252 W C 2.217 178.603 176.519 -0.221 0.000 1.221 252 W CA -0.268 57.076 57.345 -0.002 0.000 1.257 252 W CB -0.111 29.347 29.460 -0.004 0.000 1.120 252 W HN 0.094 nan 8.180 nan 0.000 0.551 253 L N 0.280 121.404 121.223 -0.164 0.000 2.056 253 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 253 L C 2.173 178.916 176.870 -0.211 0.000 1.078 253 L CA 1.454 55.995 54.840 -0.499 0.000 0.749 253 L CB -0.380 41.566 42.059 -0.189 0.000 0.901 253 L HN 0.013 nan 8.230 nan 0.000 0.433 254 L N -0.522 120.649 121.223 -0.085 0.000 2.109 254 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 254 L C 2.505 179.365 176.870 -0.018 0.000 1.086 254 L CA 1.308 56.147 54.840 -0.003 0.000 0.760 254 L CB -0.477 41.595 42.059 0.021 0.000 0.910 254 L HN 0.380 nan 8.230 nan 0.000 0.437 255 E N -0.267 119.873 120.200 -0.100 0.000 2.158 255 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 255 E C 1.767 178.149 176.600 -0.363 0.000 0.982 255 E CA 1.038 57.273 56.400 -0.277 0.000 0.823 255 E CB 0.237 29.680 29.700 -0.429 0.000 0.766 255 E HN 0.411 nan 8.360 nan 0.000 0.468 256 F N -1.541 118.531 119.950 0.204 0.000 2.592 256 F HA 0.123 4.650 4.527 -0.000 0.000 0.280 256 F C 1.633 177.681 175.800 0.414 0.000 1.083 256 F CA -0.212 57.969 58.000 0.302 0.000 1.365 256 F CB -0.170 38.972 39.000 0.237 0.000 1.100 256 F HN -0.020 nan 8.300 nan 0.000 0.633 257 F N 1.053 121.189 119.950 0.311 0.000 2.171 257 F HA 0.005 4.531 4.527 -0.000 0.000 0.300 257 F C -0.451 175.439 175.800 0.151 0.000 1.090 257 F CA 0.182 58.298 58.000 0.193 0.000 1.293 257 F CB -2.675 36.405 39.000 0.133 0.000 1.013 257 F HN -0.040 nan 8.300 nan 0.000 0.486 258 P HA -0.173 nan 4.420 nan 0.000 0.213 258 P C 1.351 178.763 177.300 0.186 0.000 1.170 258 P CA 1.856 65.081 63.100 0.208 0.000 0.902 258 P CB -0.054 31.739 31.700 0.155 0.000 0.789 259 N N -1.040 117.784 118.700 0.207 0.000 2.137 259 N HA -0.133 4.607 4.740 -0.000 0.000 0.190 259 N C 1.578 177.212 175.510 0.206 0.000 1.017 259 N CA 1.006 54.170 53.050 0.191 0.000 0.859 259 N CB -0.898 37.719 38.487 0.217 0.000 1.002 259 N HN 0.074 nan 8.380 nan 0.000 0.428 260 L N -0.076 121.300 121.223 0.254 0.000 2.201 260 L HA -0.078 4.262 4.340 -0.000 0.000 0.212 260 L C 1.807 178.742 176.870 0.109 0.000 1.105 260 L CA 0.668 55.621 54.840 0.187 0.000 0.775 260 L CB -0.298 41.864 42.059 0.171 0.000 0.913 260 L HN 0.238 nan 8.230 nan 0.000 0.440 261 I N -0.241 120.396 120.570 0.111 0.000 2.233 261 I HA -0.263 3.907 4.170 -0.000 0.000 0.243 261 I C 2.347 178.505 176.117 0.068 0.000 1.093 261 I CA 1.319 62.662 61.300 0.071 0.000 1.380 261 I CB -0.076 37.971 38.000 0.078 0.000 1.067 261 I HN 0.132 nan 8.210 nan 0.000 0.413 262 I N 0.569 121.188 120.570 0.081 0.000 2.252 262 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 262 I C 2.711 178.866 176.117 0.065 0.000 1.102 262 I CA 1.670 63.009 61.300 0.066 0.000 1.385 262 I CB -0.431 37.609 38.000 0.066 0.000 1.064 262 I HN 0.271 nan 8.210 nan 0.000 0.414 263 S N 0.548 116.297 115.700 0.082 0.000 2.474 263 S HA -0.002 4.467 4.470 -0.000 0.000 0.235 263 S C 1.821 176.458 174.600 0.061 0.000 0.997 263 S CA 0.817 59.064 58.200 0.078 0.000 0.949 263 S CB -0.211 63.055 63.200 0.110 0.000 0.766 263 S HN 0.678 nan 8.310 nan 0.000 0.517 264 G N 0.349 109.182 108.800 0.055 0.000 2.175 264 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.244 264 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.244 264 G C 0.477 175.397 174.900 0.033 0.000 0.982 264 G CA 0.338 45.462 45.100 0.040 0.000 0.641 264 G HN 0.548 nan 8.290 nan 0.000 0.527 265 L N 0.747 121.991 121.223 0.035 0.000 2.046 265 L HA 0.292 4.632 4.340 -0.000 0.000 0.208 265 L C 1.683 178.550 176.870 -0.005 0.000 1.077 265 L CA 1.646 56.496 54.840 0.018 0.000 0.747 265 L CB -0.085 41.984 42.059 0.017 0.000 0.896 265 L HN 0.429 nan 8.230 nan 0.000 0.432 266 I N 0.901 121.459 120.570 -0.020 0.000 2.260 266 I HA 0.042 4.212 4.170 -0.000 0.000 0.297 266 I C 0.103 176.210 176.117 -0.018 0.000 1.143 266 I CA -0.006 61.260 61.300 -0.057 0.000 1.271 266 I CB -0.020 37.916 38.000 -0.106 0.000 1.461 266 I HN 0.283 nan 8.210 nan 0.000 0.530 267 D N 3.110 123.514 120.400 0.006 0.000 2.433 267 D HA 0.003 4.643 4.640 -0.000 0.000 0.211 267 D C 0.562 176.892 176.300 0.050 0.000 1.114 267 D CA -0.302 53.716 54.000 0.029 0.000 0.837 267 D CB 0.041 40.864 40.800 0.037 0.000 0.984 267 D HN 0.347 nan 8.370 nan 0.000 0.505 268 N N 0.034 118.767 118.700 0.056 0.000 2.753 268 N HA -0.193 4.547 4.740 -0.000 0.000 0.251 268 N C 0.551 176.194 175.510 0.221 0.000 1.097 268 N CA 0.882 54.004 53.050 0.120 0.000 0.786 268 N CB -0.676 37.859 38.487 0.080 0.000 1.137 268 N HN 0.362 nan 8.380 nan 0.000 0.566 269 Q N -0.993 118.917 119.800 0.183 0.000 2.606 269 Q HA 0.232 4.572 4.340 -0.000 0.000 0.215 269 Q C 1.639 177.730 176.000 0.153 0.000 0.908 269 Q CA 1.243 57.127 55.803 0.135 0.000 0.908 269 Q CB 0.008 28.789 28.738 0.072 0.000 1.120 269 Q HN 0.348 nan 8.270 nan 0.000 0.628 270 T N -0.042 114.607 114.554 0.160 0.000 3.038 270 T HA 0.227 4.577 4.350 -0.000 0.000 0.244 270 T C 0.417 175.271 174.700 0.256 0.000 1.016 270 T CA 0.216 62.409 62.100 0.154 0.000 1.098 270 T CB 0.810 69.727 68.868 0.082 0.000 0.954 270 T HN -0.104 nan 8.240 nan 0.000 0.469 271 V N 1.329 121.348 119.914 0.174 0.000 2.588 271 V HA 0.679 4.799 4.120 -0.000 0.000 0.304 271 V C -0.171 175.866 176.094 -0.095 0.000 1.042 271 V CA -0.715 61.613 62.300 0.046 0.000 0.877 271 V CB 1.891 33.701 31.823 -0.021 0.000 0.996 271 V HN 0.227 nan 8.190 nan 0.000 0.425 272 T N 2.288 116.638 114.554 -0.341 0.000 2.742 272 T HA 0.933 5.283 4.350 -0.000 0.000 0.282 272 T C -1.111 173.284 174.700 -0.508 0.000 1.025 272 T CA 0.119 61.961 62.100 -0.431 0.000 1.020 272 T CB 2.002 70.472 68.868 -0.662 0.000 1.317 272 T HN 1.252 nan 8.240 nan 0.000 0.538 273 A N 0.586 123.118 122.820 -0.480 0.000 2.574 273 A HA 0.772 5.092 4.320 -0.000 0.000 0.297 273 A C -0.424 176.924 177.584 -0.393 0.000 1.062 273 A CA -0.402 51.291 52.037 -0.574 0.000 0.686 273 A CB 1.751 20.268 19.000 -0.804 0.000 1.285 273 A HN 0.935 nan 8.150 nan 0.000 0.403 274 T N -0.777 113.546 114.554 -0.385 0.000 2.671 274 T HA 0.886 5.236 4.350 -0.000 0.000 0.300 274 T C -0.284 174.283 174.700 -0.222 0.000 1.238 274 T CA 0.488 62.391 62.100 -0.329 0.000 1.020 274 T CB 1.536 70.053 68.868 -0.585 0.000 1.503 274 T HN 2.649 nan 8.240 nan 0.000 0.497 275 G N 0.254 108.870 108.800 -0.306 0.000 2.321 275 G HA2 0.376 4.336 3.960 -0.000 0.000 0.298 275 G HA3 0.376 4.336 3.960 -0.000 0.000 0.298 275 G C -1.867 173.022 174.900 -0.017 0.000 1.385 275 G CA -0.908 44.181 45.100 -0.019 0.000 0.856 275 G HN 0.604 nan 8.290 nan 0.000 0.584 276 F N 1.580 121.622 119.950 0.154 0.000 2.423 276 F HA 0.594 5.121 4.527 -0.000 0.000 0.356 276 F C 0.943 176.790 175.800 0.079 0.000 1.170 276 F CA 0.656 58.731 58.000 0.125 0.000 1.163 276 F CB 1.136 40.220 39.000 0.140 0.000 1.318 276 F HN 0.720 nan 8.300 nan 0.000 0.569 277 A N 2.620 125.524 122.820 0.139 0.000 2.449 277 A HA 0.528 4.848 4.320 -0.000 0.000 0.302 277 A C -0.101 177.526 177.584 0.072 0.000 1.048 277 A CA -0.676 51.409 52.037 0.081 0.000 0.708 277 A CB 1.221 20.217 19.000 -0.007 0.000 1.274 277 A HN 0.586 nan 8.150 nan 0.000 0.410 278 D N 0.742 121.202 120.400 0.101 0.000 2.469 278 D HA 0.075 4.715 4.640 -0.000 0.000 0.213 278 D C -0.134 176.161 176.300 -0.009 0.000 1.135 278 D CA 0.551 54.640 54.000 0.148 0.000 0.834 278 D CB 0.755 41.766 40.800 0.351 0.000 1.009 278 D HN 0.512 nan 8.370 nan 0.000 0.507 279 T N 1.892 116.246 114.554 -0.333 0.000 2.834 279 T HA 0.011 4.360 4.350 -0.000 0.000 0.298 279 T C 1.061 175.461 174.700 -0.500 0.000 0.966 279 T CA -0.047 61.604 62.100 -0.748 0.000 1.141 279 T CB 1.536 69.739 68.868 -1.109 0.000 0.905 279 T HN -0.030 nan 8.240 nan 0.000 0.535 280 D N 1.948 122.139 120.400 -0.347 0.000 2.264 280 D HA -0.074 4.566 4.640 -0.000 0.000 0.208 280 D C 1.599 177.826 176.300 -0.120 0.000 0.966 280 D CA 0.969 54.877 54.000 -0.153 0.000 0.864 280 D CB 0.024 40.799 40.800 -0.041 0.000 0.933 280 D HN 0.724 nan 8.370 nan 0.000 0.499 281 F N 0.330 120.218 119.950 -0.103 0.000 2.797 281 F HA 0.190 4.717 4.527 -0.000 0.000 0.302 281 F C 1.765 177.537 175.800 -0.047 0.000 1.130 281 F CA -0.147 57.812 58.000 -0.068 0.000 1.387 281 F CB -0.660 38.296 39.000 -0.073 0.000 1.107 281 F HN -0.129 nan 8.300 nan 0.000 0.577 282 I N 0.014 120.384 120.570 -0.335 0.000 2.480 282 I HA -0.022 4.148 4.170 -0.000 0.000 0.251 282 I C 2.141 178.256 176.117 -0.004 0.000 1.124 282 I CA 0.502 61.745 61.300 -0.096 0.000 1.444 282 I CB -0.948 36.961 38.000 -0.151 0.000 1.098 282 I HN 0.065 nan 8.210 nan 0.000 0.428 283 R N 2.038 122.509 120.500 -0.049 0.000 2.139 283 R HA -0.144 4.196 4.340 -0.000 0.000 0.243 283 R C 2.195 178.503 176.300 0.014 0.000 1.145 283 R CA 1.562 57.651 56.100 -0.018 0.000 0.976 283 R CB -0.469 29.810 30.300 -0.035 0.000 0.866 283 R HN 0.558 nan 8.270 nan 0.000 0.449 284 R N -0.071 120.451 120.500 0.037 0.000 2.313 284 R HA 0.159 4.498 4.340 -0.000 0.000 0.199 284 R C 0.848 177.180 176.300 0.055 0.000 0.958 284 R CA 0.123 56.251 56.100 0.046 0.000 1.047 284 R CB -0.069 30.265 30.300 0.056 0.000 0.955 284 R HN 0.104 nan 8.270 nan 0.000 0.481 289 L N 0.443 121.669 121.223 0.005 0.000 2.468 289 L HA 0.956 5.295 4.340 -0.000 0.000 0.254 289 L C 0.815 177.685 176.870 -0.000 0.000 1.171 289 L CA -0.195 54.647 54.840 0.003 0.000 0.809 289 L CB 0.774 42.833 42.059 -0.000 0.000 1.155 289 L HN 0.867 nan 8.230 nan 0.000 0.473 290 T N 3.001 117.565 114.554 0.017 0.000 2.770 290 T HA 0.689 5.039 4.350 -0.000 0.000 0.297 290 T C -0.216 174.476 174.700 -0.012 0.000 0.997 290 T CA 0.093 62.187 62.100 -0.011 0.000 0.949 290 T CB 0.110 68.940 68.868 -0.063 0.000 0.941 290 T HN 0.550 nan 8.240 nan 0.000 0.457 291 L N 3.241 124.433 121.223 -0.052 0.000 2.313 291 L HA 0.680 5.019 4.340 -0.000 0.000 0.268 291 L C -0.250 176.541 176.870 -0.132 0.000 1.010 291 L CA -1.330 53.456 54.840 -0.091 0.000 0.814 291 L CB 1.476 43.499 42.059 -0.060 0.000 1.304 291 L HN 0.468 nan 8.230 nan 0.000 0.441 292 I N 0.718 121.155 120.570 -0.222 0.000 2.339 292 I HA 0.300 4.470 4.170 -0.000 0.000 0.290 292 I C 0.093 176.119 176.117 -0.153 0.000 0.994 292 I CA -0.286 60.843 61.300 -0.285 0.000 1.191 292 I CB 1.752 39.349 38.000 -0.671 0.000 1.343 292 I HN 0.620 nan 8.210 nan 0.000 0.458 293 T N 1.372 115.904 114.554 -0.036 0.000 2.859 293 T HA 0.364 4.714 4.350 -0.000 0.000 0.281 293 T C 0.266 175.056 174.700 0.151 0.000 1.005 293 T CA -0.668 61.478 62.100 0.077 0.000 1.025 293 T CB 2.165 71.075 68.868 0.070 0.000 0.977 293 T HN 0.610 nan 8.240 nan 0.000 0.458 294 Q N 1.065 121.016 119.800 0.251 0.000 2.396 294 Q HA 0.196 4.536 4.340 -0.000 0.000 0.209 294 Q C 0.322 176.461 176.000 0.230 0.000 0.906 294 Q CA -0.054 55.925 55.803 0.294 0.000 0.927 294 Q CB 0.077 29.071 28.738 0.428 0.000 1.069 294 Q HN 0.970 nan 8.270 nan 0.000 0.523 295 N N 0.603 119.422 118.700 0.198 0.000 2.648 295 N HA -0.114 4.626 4.740 -0.000 0.000 0.265 295 N C -2.110 173.470 175.510 0.117 0.000 1.100 295 N CA -0.191 52.949 53.050 0.150 0.000 0.715 295 N CB 0.300 38.863 38.487 0.126 0.000 0.881 295 N HN 0.132 nan 8.380 nan 0.000 0.548 296 P HA -0.210 nan 4.420 nan 0.000 0.218 296 P C 1.220 178.409 177.300 -0.186 0.000 1.148 296 P CA 0.987 63.938 63.100 -0.247 0.000 0.822 296 P CB -0.116 31.203 31.700 -0.634 0.000 0.784 297 F N 1.100 120.932 119.950 -0.196 0.000 2.069 297 F HA -0.202 4.325 4.527 0.000 0.000 0.298 297 F C 2.267 177.998 175.800 -0.116 0.000 1.113 297 F CA 1.335 59.237 58.000 -0.162 0.000 1.214 297 F CB -1.016 37.917 39.000 -0.112 0.000 0.978 297 F HN -0.226 nan 8.300 nan 0.000 0.474 298 L N 0.312 121.605 121.223 0.117 0.000 2.046 298 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 298 L C 2.204 179.042 176.870 -0.053 0.000 1.077 298 L CA 1.924 56.788 54.840 0.040 0.000 0.747 298 L CB -0.765 41.352 42.059 0.098 0.000 0.896 298 L HN 0.262 nan 8.230 nan 0.000 0.432 299 M N -1.044 118.531 119.600 -0.042 0.000 2.159 299 M HA -0.118 4.362 4.480 -0.000 0.000 0.263 299 M C 2.097 178.329 176.300 -0.115 0.000 1.063 299 M CA 1.661 56.939 55.300 -0.037 0.000 1.110 299 M CB -0.954 31.657 32.600 0.018 0.000 1.374 299 M HN 0.477 nan 8.290 nan 0.000 0.411 300 G N -0.229 108.438 108.800 -0.221 0.000 2.394 300 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.215 300 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.215 300 G C 1.634 176.358 174.900 -0.295 0.000 1.165 300 G CA 0.811 45.746 45.100 -0.276 0.000 0.784 300 G HN 0.519 nan 8.290 nan 0.000 0.535 301 A N 1.031 123.633 122.820 -0.363 0.000 1.877 301 A HA -0.010 4.309 4.320 -0.000 0.000 0.216 301 A C 2.697 180.180 177.584 -0.168 0.000 1.186 301 A CA 2.324 54.177 52.037 -0.308 0.000 0.620 301 A CB -0.663 18.156 19.000 -0.302 0.000 0.822 301 A HN 0.310 nan 8.150 nan 0.000 0.443 302 S N 0.517 116.148 115.700 -0.116 0.000 2.382 302 S HA -0.165 4.305 4.470 -0.000 0.000 0.228 302 S C 2.319 176.882 174.600 -0.061 0.000 1.027 302 S CA 1.661 59.823 58.200 -0.064 0.000 0.991 302 S CB -0.463 62.721 63.200 -0.027 0.000 0.823 302 S HN 0.908 nan 8.310 nan 0.000 0.469 303 S N 2.358 118.013 115.700 -0.074 0.000 2.383 303 S HA 0.058 4.528 4.470 -0.000 0.000 0.227 303 S C 2.009 176.557 174.600 -0.086 0.000 1.026 303 S CA 0.785 58.948 58.200 -0.063 0.000 0.981 303 S CB -0.536 62.628 63.200 -0.061 0.000 0.818 303 S HN 0.505 nan 8.310 nan 0.000 0.472 304 A N 1.860 124.609 122.820 -0.120 0.000 1.969 304 A HA -0.011 4.309 4.320 -0.000 0.000 0.218 304 A C 2.267 179.784 177.584 -0.111 0.000 1.169 304 A CA 1.152 53.109 52.037 -0.133 0.000 0.635 304 A CB -0.447 18.451 19.000 -0.169 0.000 0.810 304 A HN 0.490 nan 8.150 nan 0.000 0.445 305 E N 0.158 120.305 120.200 -0.089 0.000 2.051 305 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 305 E C 1.991 178.557 176.600 -0.056 0.000 0.991 305 E CA 1.163 57.525 56.400 -0.064 0.000 0.799 305 E CB -0.416 29.257 29.700 -0.045 0.000 0.748 305 E HN 0.719 nan 8.360 nan 0.000 0.449 306 I N 0.881 121.422 120.570 -0.049 0.000 2.163 306 I HA -0.311 3.859 4.170 -0.000 0.000 0.243 306 I C 2.630 178.714 176.117 -0.056 0.000 1.085 306 I CA 1.139 62.418 61.300 -0.035 0.000 1.347 306 I CB -0.245 37.745 38.000 -0.017 0.000 1.044 306 I HN 0.121 nan 8.210 nan 0.000 0.408 307 M N 0.836 120.385 119.600 -0.085 0.000 2.159 307 M HA -0.178 4.302 4.480 -0.000 0.000 0.263 307 M C 2.044 178.249 176.300 -0.159 0.000 1.063 307 M CA 1.862 57.089 55.300 -0.122 0.000 1.110 307 M CB -0.468 32.043 32.600 -0.148 0.000 1.374 307 M HN 0.118 nan 8.290 nan 0.000 0.411 308 L N -0.811 120.322 121.223 -0.150 0.000 2.046 308 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 308 L C 2.566 179.384 176.870 -0.087 0.000 1.077 308 L CA 1.436 56.187 54.840 -0.149 0.000 0.747 308 L CB -0.763 41.247 42.059 -0.082 0.000 0.896 308 L HN 0.301 nan 8.230 nan 0.000 0.432 309 R N -0.155 120.311 120.500 -0.056 0.000 2.105 309 R HA -0.197 4.143 4.340 -0.000 0.000 0.239 309 R C 2.309 178.591 176.300 -0.029 0.000 1.135 309 R CA 1.481 57.564 56.100 -0.029 0.000 0.967 309 R CB -0.296 29.994 30.300 -0.018 0.000 0.861 309 R HN 0.539 nan 8.270 nan 0.000 0.442 310 Q N -0.104 119.669 119.800 -0.045 0.000 2.123 310 Q HA -0.087 4.253 4.340 -0.000 0.000 0.199 310 Q C 1.902 177.877 176.000 -0.041 0.000 0.966 310 Q CA 0.787 56.568 55.803 -0.036 0.000 0.845 310 Q CB 0.070 28.783 28.738 -0.042 0.000 0.907 310 Q HN 0.162 nan 8.270 nan 0.000 0.439 311 L N 0.228 121.403 121.223 -0.079 0.000 2.109 311 L HA -0.000 4.340 4.340 -0.000 0.000 0.207 311 L C 2.197 179.069 176.870 0.004 0.000 1.086 311 L CA 1.450 56.252 54.840 -0.063 0.000 0.760 311 L CB -1.447 40.496 42.059 -0.193 0.000 0.910 311 L HN 0.137 nan 8.230 nan 0.000 0.437 312 A N -1.016 121.805 122.820 0.002 0.000 2.225 312 A HA 0.209 4.529 4.320 -0.000 0.000 0.215 312 A C 1.957 179.554 177.584 0.022 0.000 1.164 312 A CA 1.277 53.332 52.037 0.029 0.000 0.710 312 A CB -0.631 18.383 19.000 0.023 0.000 0.780 312 A HN 0.586 nan 8.150 nan 0.000 0.473 313 G N -1.028 107.779 108.800 0.013 0.000 2.258 313 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.233 313 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.233 313 G C -0.002 174.904 174.900 0.011 0.000 1.006 313 G CA 0.090 45.198 45.100 0.014 0.000 0.620 313 G HN 0.627 nan 8.290 nan 0.000 0.511 314 E N 2.190 122.395 120.200 0.008 0.000 2.606 314 E HA 0.160 4.510 4.350 -0.000 0.000 0.248 314 E C 0.281 176.887 176.600 0.010 0.000 1.005 314 E CA 0.181 56.586 56.400 0.008 0.000 0.946 314 E CB 0.470 30.174 29.700 0.006 0.000 0.928 314 E HN 0.148 nan 8.360 nan 0.000 0.494 315 K N 2.769 123.176 120.400 0.013 0.000 2.436 315 K HA 0.081 4.401 4.320 -0.000 0.000 0.282 315 K C -0.429 176.182 176.600 0.018 0.000 1.044 315 K CA 0.020 56.317 56.287 0.017 0.000 1.028 315 K CB 0.748 33.258 32.500 0.016 0.000 0.919 315 K HN 0.245 nan 8.250 nan 0.000 0.474 316 V N 2.450 122.379 119.914 0.023 0.000 2.532 316 V HA 0.307 4.427 4.120 -0.000 0.000 0.295 316 V C 0.320 176.433 176.094 0.032 0.000 1.041 316 V CA -1.179 61.136 62.300 0.026 0.000 0.926 316 V CB 1.584 33.424 31.823 0.028 0.000 0.992 316 V HN 0.795 nan 8.190 nan 0.000 0.457 317 A N 6.349 129.185 122.820 0.027 0.000 2.409 317 A HA 0.484 4.804 4.320 -0.000 0.000 0.267 317 A C -1.630 175.973 177.584 0.032 0.000 1.127 317 A CA -1.215 50.836 52.037 0.024 0.000 0.795 317 A CB -0.037 18.973 19.000 0.016 0.000 1.061 317 A HN 0.708 nan 8.150 nan 0.000 0.502 318 P HA 0.059 nan 4.420 nan 0.000 0.232 318 P C -0.445 176.859 177.300 0.006 0.000 1.738 318 P CA 0.241 63.357 63.100 0.026 0.000 0.948 318 P CB -0.509 31.188 31.700 -0.006 0.000 1.943 319 E N 0.464 120.676 120.200 0.021 0.000 2.243 319 E HA 0.447 4.797 4.350 -0.000 0.000 0.260 319 E C -0.465 176.151 176.600 0.027 0.000 0.985 319 E CA -1.292 55.116 56.400 0.014 0.000 0.858 319 E CB 1.524 31.233 29.700 0.014 0.000 1.210 319 E HN 0.023 nan 8.360 nan 0.000 0.411 320 K N 1.114 121.528 120.400 0.023 0.000 2.234 320 K HA 0.259 4.579 4.320 -0.000 0.000 0.282 320 K C -0.507 176.116 176.600 0.039 0.000 1.039 320 K CA -0.295 56.013 56.287 0.034 0.000 0.928 320 K CB 1.190 33.707 32.500 0.029 0.000 1.039 320 K HN 0.487 nan 8.250 nan 0.000 0.470 321 M N 4.098 123.726 119.600 0.047 0.000 2.149 321 M HA 0.201 4.681 4.480 -0.000 0.000 0.342 321 M C -1.242 175.092 176.300 0.055 0.000 1.068 321 M CA -0.829 54.498 55.300 0.045 0.000 0.991 321 M CB 1.156 33.780 32.600 0.040 0.000 1.596 321 M HN 0.197 nan 8.290 nan 0.000 0.439 322 V N 6.829 126.776 119.914 0.056 0.000 2.333 322 V HA 0.329 4.449 4.120 -0.000 0.000 0.274 322 V C 0.079 176.216 176.094 0.071 0.000 1.028 322 V CA -0.659 61.683 62.300 0.069 0.000 0.851 322 V CB 0.834 32.699 31.823 0.069 0.000 1.000 322 V HN 0.659 nan 8.190 nan 0.000 0.456 323 I N 8.218 128.838 120.570 0.084 0.000 2.291 323 I HA 0.306 4.476 4.170 -0.000 0.000 0.292 323 I C -1.897 174.281 176.117 0.101 0.000 1.064 323 I CA -2.385 58.966 61.300 0.085 0.000 1.269 323 I CB 1.233 39.288 38.000 0.092 0.000 1.418 323 I HN 0.391 nan 8.210 nan 0.000 0.485 324 P HA 0.128 nan 4.420 nan 0.000 0.268 324 P C -0.286 177.076 177.300 0.104 0.000 1.205 324 P CA -0.212 62.945 63.100 0.095 0.000 0.771 324 P CB 1.181 32.925 31.700 0.073 0.000 0.858 325 A N 4.201 127.094 122.820 0.122 0.000 2.287 325 A HA 0.401 4.721 4.320 -0.000 0.000 0.273 325 A C 0.168 177.790 177.584 0.063 0.000 1.091 325 A CA -0.353 51.756 52.037 0.120 0.000 0.817 325 A CB 0.324 19.424 19.000 0.166 0.000 1.069 325 A HN 0.503 nan 8.150 nan 0.000 0.492 326 K N 0.775 121.198 120.400 0.037 0.000 2.463 326 K HA 0.375 4.695 4.320 -0.000 0.000 0.255 326 K C -1.676 174.905 176.600 -0.031 0.000 0.942 326 K CA -0.670 55.621 56.287 0.008 0.000 0.814 326 K CB 1.984 34.494 32.500 0.017 0.000 1.122 326 K HN 0.461 nan 8.250 nan 0.000 0.425 327 L N 5.098 126.293 121.223 -0.047 0.000 2.312 327 L HA 0.083 4.423 4.340 -0.000 0.000 0.287 327 L C 0.139 176.969 176.870 -0.067 0.000 1.091 327 L CA 0.382 55.176 54.840 -0.077 0.000 0.846 327 L CB 0.113 42.122 42.059 -0.083 0.000 1.219 327 L HN 0.551 nan 8.230 nan 0.000 0.439 328 Q N 0.000 119.763 119.800 -0.062 0.000 2.315 328 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 328 Q CA 0.000 55.773 55.803 -0.051 0.000 1.022 328 Q CB 0.000 28.718 28.738 -0.033 0.000 1.108 328 Q HN 0.000 nan 8.270 nan 0.000 0.481