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 1k3o_1_A DATA FIRST_RESID 2 DATA SEQUENCE AEKPKLHYFN ARGRMESTRW LLAAAGVEFE EKFIKSAEDL DKLRNDGYLM DATA SEQUENCE FQQVPMVEID GMKLVQTRAI LNYIASKYNL YGKDIKERAL IDMYIEGIAD DATA SEQUENCE LGEMILLLPX XXXXXXXXXL ALIKEKIKNR YFPAFEKVLK SHGQDYLVGN DATA SEQUENCE KLSRADIHLV ELLYYVEELD SSLISSFPLL KALKTRISNL PTVKKFLQPG DATA SEQUENCE SPRKPPMD 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.599 177.584 0.025 0.000 1.274 2 A CA 0.000 52.052 52.037 0.024 0.000 0.836 2 A CB 0.000 19.010 19.000 0.017 0.000 0.831 3 E N 1.352 121.567 120.200 0.025 0.000 2.366 3 E HA 0.464 4.814 4.350 0.000 0.000 0.266 3 E C -0.435 176.188 176.600 0.038 0.000 1.051 3 E CA -0.366 56.048 56.400 0.023 0.000 0.884 3 E CB 0.735 30.444 29.700 0.015 0.000 1.006 3 E HN 0.377 nan 8.360 nan 0.000 0.417 4 K N 2.477 122.899 120.400 0.037 0.000 2.154 4 K HA 0.254 4.574 4.320 0.000 0.000 0.264 4 K C -2.299 174.342 176.600 0.068 0.000 1.008 4 K CA -1.849 54.474 56.287 0.060 0.000 0.937 4 K CB 0.029 32.558 32.500 0.049 0.000 1.002 4 K HN 0.316 nan 8.250 nan 0.000 0.469 5 P HA -0.034 nan 4.420 nan 0.000 0.265 5 P C -1.086 176.260 177.300 0.078 0.000 1.193 5 P CA 0.153 63.308 63.100 0.091 0.000 0.765 5 P CB 0.427 32.195 31.700 0.114 0.000 0.823 6 K N 3.559 123.980 120.400 0.035 0.000 2.358 6 K HA 0.414 4.734 4.320 0.000 0.000 0.260 6 K C -0.979 175.598 176.600 -0.040 0.000 0.956 6 K CA -0.512 55.760 56.287 -0.024 0.000 0.834 6 K CB 0.548 33.018 32.500 -0.049 0.000 1.102 6 K HN 0.381 nan 8.250 nan 0.000 0.431 7 L N 5.225 126.390 121.223 -0.097 0.000 2.272 7 L HA 0.377 4.717 4.340 0.000 0.000 0.289 7 L C -0.175 176.631 176.870 -0.108 0.000 1.032 7 L CA -0.853 53.954 54.840 -0.054 0.000 0.810 7 L CB 1.015 43.035 42.059 -0.064 0.000 1.205 7 L HN 0.555 nan 8.230 nan 0.000 0.422 8 H N 4.060 123.146 119.070 0.026 0.000 2.597 8 H HA 0.418 4.974 4.556 0.000 0.000 0.303 8 H C -1.190 174.226 175.328 0.147 0.000 1.057 8 H CA -0.177 55.900 56.048 0.049 0.000 1.261 8 H CB 1.560 31.336 29.762 0.023 0.000 1.397 8 H HN 0.511 nan 8.280 nan 0.000 0.461 9 Y N 1.929 122.253 120.300 0.040 0.000 2.905 9 Y HA 0.213 4.763 4.550 0.000 0.000 0.322 9 Y C -1.150 174.698 175.900 -0.087 0.000 1.455 9 Y CA -1.534 56.541 58.100 -0.041 0.000 1.083 9 Y CB 0.805 39.352 38.460 0.144 0.000 1.473 9 Y HN 0.286 nan 8.280 nan 0.000 0.449 10 F N 1.054 120.838 119.950 -0.277 0.000 2.390 10 F HA 0.233 4.760 4.527 -0.000 0.000 0.307 10 F C 1.087 176.891 175.800 0.006 0.000 1.227 10 F CA -0.323 57.570 58.000 -0.180 0.000 1.179 10 F CB 0.237 38.998 39.000 -0.398 0.000 1.280 10 F HN 0.317 nan 8.300 nan 0.000 0.548 11 N N 1.257 119.958 118.700 0.002 0.000 3.188 11 N HA 0.481 5.221 4.740 0.000 0.000 0.279 11 N C -1.224 174.228 175.510 -0.097 0.000 1.213 11 N CA 0.193 53.025 53.050 -0.363 0.000 1.138 11 N CB -0.239 37.822 38.487 -0.709 0.000 1.417 11 N HN 0.709 nan 8.380 nan 0.000 0.526 12 A N 1.367 124.248 122.820 0.102 0.000 2.566 12 A HA 0.408 4.728 4.320 0.000 0.000 0.290 12 A C 0.640 178.383 177.584 0.266 0.000 1.071 12 A CA -0.628 51.488 52.037 0.133 0.000 0.658 12 A CB 1.023 20.070 19.000 0.078 0.000 1.285 12 A HN 0.387 nan 8.150 nan 0.000 0.427 13 R N 0.378 120.993 120.500 0.192 0.000 2.092 13 R HA 0.218 4.558 4.340 0.000 0.000 0.226 13 R C 1.797 178.248 176.300 0.252 0.000 1.140 13 R CA 1.963 58.181 56.100 0.198 0.000 0.910 13 R CB -0.672 29.684 30.300 0.093 0.000 0.822 13 R HN 1.811 nan 8.270 nan 0.000 0.433 14 G N 0.529 109.463 108.800 0.223 0.000 2.652 14 G HA2 -0.398 3.562 3.960 0.000 0.000 0.318 14 G HA3 -0.398 3.562 3.960 0.000 0.000 0.318 14 G C 0.390 175.363 174.900 0.122 0.000 1.295 14 G CA 0.862 46.133 45.100 0.285 0.000 0.999 14 G HN 0.447 nan 8.290 nan 0.000 0.548 15 R N -0.709 119.792 120.500 0.002 0.000 2.393 15 R HA 0.330 4.670 4.340 0.000 0.000 0.244 15 R C 2.040 178.149 176.300 -0.318 0.000 0.920 15 R CA 0.499 56.520 56.100 -0.133 0.000 1.076 15 R CB 0.157 30.433 30.300 -0.040 0.000 1.119 15 R HN 0.384 nan 8.270 nan 0.000 0.524 16 M N -0.003 119.312 119.600 -0.476 0.000 2.514 16 M HA 0.100 4.580 4.480 0.000 0.000 0.258 16 M C 1.657 177.929 176.300 -0.047 0.000 1.159 16 M CA 1.180 56.283 55.300 -0.327 0.000 1.116 16 M CB 0.488 32.819 32.600 -0.448 0.000 1.333 16 M HN -0.148 nan 8.290 nan 0.000 0.487 17 E N -0.054 120.186 120.200 0.067 0.000 2.085 17 E HA -0.172 4.178 4.350 0.000 0.000 0.194 17 E C 1.826 178.590 176.600 0.273 0.000 0.994 17 E CA 2.110 58.654 56.400 0.240 0.000 0.801 17 E CB -0.157 29.735 29.700 0.318 0.000 0.743 17 E HN 0.616 nan 8.360 nan 0.000 0.453 18 S N -1.214 114.581 115.700 0.159 0.000 2.400 18 S HA -0.184 4.286 4.470 0.000 0.000 0.232 18 S C 2.088 176.774 174.600 0.144 0.000 1.025 18 S CA 1.587 59.868 58.200 0.135 0.000 0.993 18 S CB -0.812 62.383 63.200 -0.008 0.000 0.808 18 S HN 0.241 nan 8.310 nan 0.000 0.478 19 T N 1.996 116.583 114.554 0.055 0.000 2.821 19 T HA 0.034 4.384 4.350 0.000 0.000 0.267 19 T C 1.962 176.612 174.700 -0.083 0.000 1.046 19 T CA 1.156 63.246 62.100 -0.015 0.000 1.139 19 T CB -0.224 68.598 68.868 -0.078 0.000 0.871 19 T HN 0.453 nan 8.240 nan 0.000 0.454 20 R N -0.354 120.133 120.500 -0.021 0.000 2.073 20 R HA -0.102 4.238 4.340 0.000 0.000 0.234 20 R C 2.260 178.484 176.300 -0.127 0.000 1.134 20 R CA 1.570 57.642 56.100 -0.047 0.000 0.952 20 R CB -0.305 30.144 30.300 0.248 0.000 0.850 20 R HN 0.416 nan 8.270 nan 0.000 0.433 21 W N 0.644 121.824 121.300 -0.200 0.000 2.335 21 W HA -0.185 4.475 4.660 0.000 0.000 0.311 21 W C 2.090 178.387 176.519 -0.370 0.000 1.213 21 W CA 0.905 57.999 57.345 -0.419 0.000 1.274 21 W CB -0.656 28.738 29.460 -0.110 0.000 1.148 21 W HN 0.084 nan 8.180 nan 0.000 0.498 22 L N -0.226 121.020 121.223 0.039 0.000 2.056 22 L HA -0.136 4.204 4.340 0.000 0.000 0.207 22 L C 2.126 178.930 176.870 -0.110 0.000 1.078 22 L CA 1.822 56.641 54.840 -0.036 0.000 0.749 22 L CB -0.940 41.128 42.059 0.014 0.000 0.901 22 L HN -0.031 nan 8.230 nan 0.000 0.433 23 L N -0.966 120.175 121.223 -0.137 0.000 2.056 23 L HA -0.138 4.202 4.340 0.000 0.000 0.207 23 L C 2.664 179.468 176.870 -0.110 0.000 1.078 23 L CA 1.177 55.940 54.840 -0.129 0.000 0.749 23 L CB -0.870 41.111 42.059 -0.130 0.000 0.901 23 L HN 0.329 nan 8.230 nan 0.000 0.433 24 A N 0.062 122.793 122.820 -0.149 0.000 1.883 24 A HA -0.226 4.094 4.320 0.000 0.000 0.217 24 A C 2.517 179.956 177.584 -0.242 0.000 1.186 24 A CA 1.849 53.748 52.037 -0.229 0.000 0.624 24 A CB -0.896 17.711 19.000 -0.655 0.000 0.822 24 A HN 0.400 nan 8.150 nan 0.000 0.444 25 A N -0.466 122.196 122.820 -0.264 0.000 1.978 25 A HA 0.145 4.465 4.320 0.000 0.000 0.220 25 A C 2.250 179.757 177.584 -0.129 0.000 1.170 25 A CA 2.006 53.952 52.037 -0.152 0.000 0.636 25 A CB -0.724 18.224 19.000 -0.087 0.000 0.810 25 A HN 1.163 nan 8.150 nan 0.000 0.448 26 A N -2.053 120.667 122.820 -0.167 0.000 2.251 26 A HA 0.429 4.749 4.320 0.000 0.000 0.209 26 A C 1.712 179.160 177.584 -0.228 0.000 1.187 26 A CA 1.116 53.030 52.037 -0.205 0.000 0.823 26 A CB -0.809 18.002 19.000 -0.316 0.000 0.846 26 A HN 1.895 nan 8.150 nan 0.000 0.486 27 G N -1.333 107.363 108.800 -0.174 0.000 2.137 27 G HA2 -0.176 3.784 3.960 0.000 0.000 0.237 27 G HA3 -0.176 3.784 3.960 0.000 0.000 0.237 27 G C 0.037 174.848 174.900 -0.148 0.000 1.002 27 G CA 0.152 45.170 45.100 -0.137 0.000 0.702 27 G HN 0.780 nan 8.290 nan 0.000 0.515 28 V N 1.050 120.863 119.914 -0.169 0.000 2.407 28 V HA 0.429 4.549 4.120 0.000 0.000 0.278 28 V C 0.630 176.728 176.094 0.007 0.000 1.037 28 V CA -0.862 61.362 62.300 -0.125 0.000 0.900 28 V CB 1.797 33.485 31.823 -0.226 0.000 0.983 28 V HN 0.336 nan 8.190 nan 0.000 0.459 29 E N 4.112 124.296 120.200 -0.025 0.000 2.313 29 E HA 0.425 4.775 4.350 0.000 0.000 0.276 29 E C -1.037 175.578 176.600 0.025 0.000 1.031 29 E CA -0.071 56.275 56.400 -0.089 0.000 0.857 29 E CB 1.416 31.053 29.700 -0.106 0.000 1.040 29 E HN 0.543 nan 8.360 nan 0.000 0.408 30 F N 0.160 120.088 119.950 -0.038 0.000 2.650 30 F HA 0.588 5.115 4.527 0.000 0.000 0.320 30 F C -0.264 175.506 175.800 -0.051 0.000 1.091 30 F CA -1.112 56.867 58.000 -0.035 0.000 0.962 30 F CB 1.012 39.996 39.000 -0.028 0.000 1.363 30 F HN 0.144 nan 8.300 nan 0.000 0.482 31 E N 0.386 120.694 120.200 0.180 0.000 2.221 31 E HA 0.407 4.757 4.350 0.000 0.000 0.268 31 E C -1.383 175.236 176.600 0.032 0.000 0.933 31 E CA -1.008 55.410 56.400 0.031 0.000 0.809 31 E CB 2.411 32.090 29.700 -0.035 0.000 1.190 31 E HN 0.650 nan 8.360 nan 0.000 0.406 32 E N 1.754 121.871 120.200 -0.139 0.000 2.210 32 E HA 0.240 4.590 4.350 0.000 0.000 0.266 32 E C -0.968 175.311 176.600 -0.534 0.000 0.883 32 E CA -0.847 55.356 56.400 -0.330 0.000 0.761 32 E CB 1.962 31.374 29.700 -0.481 0.000 1.156 32 E HN 0.167 nan 8.360 nan 0.000 0.412 33 K N 3.011 123.109 120.400 -0.504 0.000 2.367 33 K HA 0.326 4.646 4.320 0.000 0.000 0.263 33 K C -1.520 174.936 176.600 -0.240 0.000 1.000 33 K CA -0.380 55.667 56.287 -0.399 0.000 0.891 33 K CB 0.328 32.612 32.500 -0.359 0.000 1.117 33 K HN 0.144 nan 8.250 nan 0.000 0.443 34 F N 3.850 123.788 119.950 -0.021 0.000 2.384 34 F HA 0.395 4.922 4.527 -0.000 0.000 0.338 34 F C 0.577 176.356 175.800 -0.036 0.000 1.103 34 F CA -1.111 56.883 58.000 -0.010 0.000 1.157 34 F CB 0.717 39.730 39.000 0.021 0.000 1.167 34 F HN 0.375 nan 8.300 nan 0.000 0.529 35 I N 3.894 124.524 120.570 0.099 0.000 2.312 35 I HA 0.169 4.339 4.170 0.000 0.000 0.291 35 I C 0.835 176.975 176.117 0.038 0.000 1.031 35 I CA -0.071 61.201 61.300 -0.048 0.000 1.293 35 I CB 0.832 38.598 38.000 -0.390 0.000 1.403 35 I HN 0.593 nan 8.210 nan 0.000 0.484 36 K N 4.238 124.678 120.400 0.068 0.000 2.501 36 K HA 0.195 4.515 4.320 0.000 0.000 0.204 36 K C -0.528 176.115 176.600 0.071 0.000 1.067 36 K CA 0.100 56.436 56.287 0.081 0.000 1.060 36 K CB 0.758 33.303 32.500 0.074 0.000 0.873 36 K HN 0.763 nan 8.250 nan 0.000 0.540 37 S N -2.484 113.259 115.700 0.071 0.000 2.565 37 S HA 0.365 4.835 4.470 0.000 0.000 0.274 37 S C 0.512 175.150 174.600 0.063 0.000 1.144 37 S CA -0.296 57.940 58.200 0.060 0.000 0.849 37 S CB 1.360 64.585 63.200 0.042 0.000 1.103 37 S HN -0.022 nan 8.310 nan 0.000 0.455 38 A N 1.058 123.914 122.820 0.060 0.000 2.024 38 A HA -0.045 4.275 4.320 0.000 0.000 0.220 38 A C 1.792 179.399 177.584 0.039 0.000 1.164 38 A CA 2.133 54.204 52.037 0.057 0.000 0.643 38 A CB -0.949 18.079 19.000 0.046 0.000 0.806 38 A HN 0.847 nan 8.150 nan 0.000 0.451 39 E N 0.108 120.326 120.200 0.031 0.000 2.216 39 E HA -0.065 4.285 4.350 0.000 0.000 0.192 39 E C 1.367 177.978 176.600 0.019 0.000 0.988 39 E CA 0.848 57.260 56.400 0.021 0.000 0.834 39 E CB -0.226 29.484 29.700 0.017 0.000 0.772 39 E HN 0.539 nan 8.360 nan 0.000 0.479 40 D N -0.297 120.118 120.400 0.025 0.000 2.123 40 D HA -0.168 4.472 4.640 0.000 0.000 0.196 40 D C 1.747 178.055 176.300 0.013 0.000 0.992 40 D CA 0.702 54.716 54.000 0.023 0.000 0.833 40 D CB -0.105 40.711 40.800 0.027 0.000 0.954 40 D HN 0.152 nan 8.370 nan 0.000 0.455 41 L N 0.377 121.606 121.223 0.010 0.000 2.240 41 L HA -0.033 4.307 4.340 0.000 0.000 0.211 41 L C 1.122 177.997 176.870 0.008 0.000 1.106 41 L CA 1.518 56.361 54.840 0.005 0.000 0.793 41 L CB -0.130 41.943 42.059 0.023 0.000 0.927 41 L HN -0.198 nan 8.230 nan 0.000 0.446 42 D N -0.332 120.073 120.400 0.009 0.000 2.117 42 D HA -0.190 4.450 4.640 0.000 0.000 0.198 42 D C 2.029 178.315 176.300 -0.023 0.000 0.982 42 D CA 1.048 55.047 54.000 -0.002 0.000 0.828 42 D CB -0.145 40.656 40.800 0.002 0.000 0.967 42 D HN 0.226 nan 8.370 nan 0.000 0.464 43 K N 0.887 121.273 120.400 -0.023 0.000 2.211 43 K HA -0.090 4.230 4.320 0.000 0.000 0.203 43 K C 1.887 178.436 176.600 -0.086 0.000 1.050 43 K CA 0.587 56.845 56.287 -0.049 0.000 0.945 43 K CB -0.242 32.242 32.500 -0.027 0.000 0.732 43 K HN 0.242 nan 8.250 nan 0.000 0.451 44 L N 0.450 121.642 121.223 -0.051 0.000 2.093 44 L HA -0.116 4.224 4.340 0.000 0.000 0.208 44 L C 2.781 179.590 176.870 -0.102 0.000 1.085 44 L CA 1.121 55.924 54.840 -0.061 0.000 0.755 44 L CB -0.253 41.806 42.059 -0.000 0.000 0.904 44 L HN 0.149 nan 8.230 nan 0.000 0.435 45 R N -0.122 120.340 120.500 -0.063 0.000 2.070 45 R HA -0.125 4.215 4.340 0.000 0.000 0.233 45 R C 2.072 178.315 176.300 -0.095 0.000 1.137 45 R CA 1.623 57.689 56.100 -0.056 0.000 0.945 45 R CB -0.359 29.928 30.300 -0.021 0.000 0.845 45 R HN 0.363 nan 8.270 nan 0.000 0.430 46 N N 0.711 119.351 118.700 -0.099 0.000 2.309 46 N HA -0.113 4.627 4.740 0.000 0.000 0.182 46 N C 0.699 176.110 175.510 -0.165 0.000 1.018 46 N CA 1.112 54.099 53.050 -0.104 0.000 0.876 46 N CB -0.151 38.289 38.487 -0.078 0.000 0.972 46 N HN 0.201 nan 8.380 nan 0.000 0.434 47 D N -0.253 119.985 120.400 -0.271 0.000 2.363 47 D HA 0.097 4.737 4.640 0.000 0.000 0.220 47 D C 0.996 177.015 176.300 -0.468 0.000 0.994 47 D CA 0.476 54.217 54.000 -0.430 0.000 0.890 47 D CB -0.228 40.145 40.800 -0.711 0.000 0.906 47 D HN 0.294 nan 8.370 nan 0.000 0.530 48 G N 0.518 109.133 108.800 -0.307 0.000 2.212 48 G HA2 -0.313 3.647 3.960 0.000 0.000 0.255 48 G HA3 -0.313 3.647 3.960 0.000 0.000 0.255 48 G C 0.320 175.208 174.900 -0.019 0.000 1.062 48 G CA -0.144 44.865 45.100 -0.152 0.000 0.815 48 G HN 0.251 nan 8.290 nan 0.000 0.497 49 Y N -0.673 119.574 120.300 -0.087 0.000 2.462 49 Y HA 0.386 4.936 4.550 -0.000 0.000 0.261 49 Y C 1.642 177.469 175.900 -0.122 0.000 1.146 49 Y CA -0.499 57.531 58.100 -0.117 0.000 1.283 49 Y CB 0.398 38.761 38.460 -0.162 0.000 1.090 49 Y HN 0.364 nan 8.280 nan 0.000 0.526 50 L N 0.403 121.652 121.223 0.043 0.000 2.295 50 L HA 0.276 4.616 4.340 0.000 0.000 0.281 50 L C 1.462 178.290 176.870 -0.070 0.000 1.018 50 L CA -0.224 54.615 54.840 -0.003 0.000 0.841 50 L CB 1.425 43.499 42.059 0.025 0.000 1.218 50 L HN 0.084 nan 8.230 nan 0.000 0.424 51 M N 2.687 122.184 119.600 -0.173 0.000 2.144 51 M HA -0.167 4.313 4.480 0.000 0.000 0.260 51 M C 0.278 176.291 176.300 -0.477 0.000 1.067 51 M CA 2.349 57.407 55.300 -0.402 0.000 1.095 51 M CB 0.141 32.358 32.600 -0.640 0.000 1.365 51 M HN 0.474 nan 8.290 nan 0.000 0.406 52 F N 0.363 120.325 119.950 0.020 0.000 2.791 52 F HA 0.292 4.819 4.527 -0.000 0.000 0.308 52 F C 0.329 176.145 175.800 0.027 0.000 1.138 52 F CA -0.598 57.415 58.000 0.022 0.000 1.294 52 F CB 0.166 39.180 39.000 0.024 0.000 0.975 52 F HN 0.165 nan 8.300 nan 0.000 0.512 53 Q N -0.506 119.371 119.800 0.127 0.000 2.452 53 Q HA -0.250 4.090 4.340 0.000 0.000 0.248 53 Q C -0.462 175.605 176.000 0.112 0.000 0.874 53 Q CA 0.880 56.740 55.803 0.095 0.000 1.208 53 Q CB -2.139 26.652 28.738 0.089 0.000 1.569 53 Q HN 0.586 nan 8.270 nan 0.000 0.579 54 Q N -0.873 119.010 119.800 0.140 0.000 2.433 54 Q HA 0.766 5.106 4.340 0.000 0.000 0.279 54 Q C -0.127 175.965 176.000 0.152 0.000 1.105 54 Q CA -0.649 55.245 55.803 0.152 0.000 0.815 54 Q CB 2.602 31.442 28.738 0.170 0.000 1.403 54 Q HN 0.119 nan 8.270 nan 0.000 0.435 55 V N -1.990 118.037 119.914 0.188 0.000 2.966 55 V HA 0.697 4.817 4.120 0.000 0.000 0.317 55 V C -2.442 173.844 176.094 0.321 0.000 1.070 55 V CA -2.293 60.142 62.300 0.225 0.000 1.008 55 V CB 0.455 32.405 31.823 0.211 0.000 1.070 55 V HN 0.614 nan 8.190 nan 0.000 0.457 56 P HA 0.376 nan 4.420 nan 0.000 0.272 56 P C -0.702 176.659 177.300 0.102 0.000 1.223 56 P CA -0.260 62.928 63.100 0.147 0.000 0.784 56 P CB 0.475 32.135 31.700 -0.068 0.000 0.923 57 M N 1.769 121.429 119.600 0.100 0.000 2.371 57 M HA 0.365 4.845 4.480 0.000 0.000 0.287 57 M C -2.117 174.238 176.300 0.092 0.000 1.149 57 M CA -0.856 54.475 55.300 0.053 0.000 0.929 57 M CB 2.358 34.948 32.600 -0.017 0.000 1.683 57 M HN 0.021 nan 8.290 nan 0.000 0.470 58 V N 4.143 124.083 119.914 0.043 0.000 2.531 58 V HA 0.409 4.529 4.120 0.000 0.000 0.301 58 V C -0.519 175.582 176.094 0.012 0.000 1.034 58 V CA -0.742 61.588 62.300 0.050 0.000 0.865 58 V CB 2.114 33.943 31.823 0.010 0.000 0.995 58 V HN 0.793 nan 8.190 nan 0.000 0.424 59 E N 5.341 125.567 120.200 0.044 0.000 2.194 59 E HA 0.673 5.023 4.350 0.000 0.000 0.284 59 E C -0.726 175.870 176.600 -0.007 0.000 1.035 59 E CA -0.234 56.157 56.400 -0.015 0.000 0.836 59 E CB 2.355 32.053 29.700 -0.004 0.000 1.070 59 E HN 0.570 nan 8.360 nan 0.000 0.401 60 I N 2.007 122.556 120.570 -0.036 0.000 2.753 60 I HA 0.041 4.211 4.170 0.000 0.000 0.291 60 I C -1.308 174.792 176.117 -0.028 0.000 1.425 60 I CA -0.454 60.848 61.300 0.003 0.000 1.039 60 I CB 1.812 39.847 38.000 0.059 0.000 1.349 60 I HN 0.420 nan 8.210 nan 0.000 0.430 61 D N 5.816 126.231 120.400 0.025 0.000 2.692 61 D HA -0.193 4.447 4.640 0.000 0.000 0.233 61 D C 0.970 177.255 176.300 -0.025 0.000 1.172 61 D CA 1.901 55.917 54.000 0.027 0.000 0.636 61 D CB -0.884 39.973 40.800 0.094 0.000 1.028 61 D HN 1.261 nan 8.370 nan 0.000 0.419 62 G N -1.010 107.769 108.800 -0.036 0.000 2.179 62 G HA2 -0.327 3.633 3.960 0.000 0.000 0.260 62 G HA3 -0.327 3.633 3.960 0.000 0.000 0.260 62 G C 0.413 175.265 174.900 -0.080 0.000 0.977 62 G CA 0.930 46.001 45.100 -0.050 0.000 0.641 62 G HN 0.604 nan 8.290 nan 0.000 0.533 63 M N -2.145 117.388 119.600 -0.111 0.000 2.727 63 M HA 0.907 5.387 4.480 0.000 0.000 0.300 63 M C -0.832 175.384 176.300 -0.139 0.000 1.246 63 M CA -1.231 53.990 55.300 -0.131 0.000 0.835 63 M CB 1.706 34.208 32.600 -0.164 0.000 1.755 63 M HN -0.138 nan 8.290 nan 0.000 0.473 64 K N 1.837 122.154 120.400 -0.138 0.000 2.389 64 K HA 0.637 4.957 4.320 0.000 0.000 0.261 64 K C -1.480 175.053 176.600 -0.113 0.000 1.014 64 K CA 0.038 56.242 56.287 -0.139 0.000 0.920 64 K CB 1.078 33.480 32.500 -0.163 0.000 1.149 64 K HN 0.575 nan 8.250 nan 0.000 0.444 65 L N 3.861 125.026 121.223 -0.097 0.000 2.317 65 L HA 0.622 4.962 4.340 0.000 0.000 0.281 65 L C -0.189 176.666 176.870 -0.025 0.000 1.024 65 L CA -1.185 53.612 54.840 -0.071 0.000 0.810 65 L CB 1.425 43.431 42.059 -0.089 0.000 1.240 65 L HN 0.329 nan 8.230 nan 0.000 0.427 66 V N 0.266 120.183 119.914 0.006 0.000 3.074 66 V HA 0.669 4.789 4.120 0.000 0.000 0.314 66 V C -1.186 174.966 176.094 0.097 0.000 1.117 66 V CA -0.589 61.745 62.300 0.057 0.000 1.014 66 V CB 1.956 33.830 31.823 0.084 0.000 1.057 66 V HN 0.851 nan 8.190 nan 0.000 0.438 67 Q N 0.739 120.605 119.800 0.109 0.000 2.804 67 Q HA -0.121 4.219 4.340 0.000 0.000 0.164 67 Q C 0.694 176.725 176.000 0.050 0.000 1.455 67 Q CA 0.817 56.674 55.803 0.091 0.000 0.430 67 Q CB -1.555 27.249 28.738 0.111 0.000 0.615 67 Q HN 1.168 nan 8.270 nan 0.000 0.320 68 T N 1.803 116.373 114.554 0.027 0.000 2.759 68 T HA -0.187 4.163 4.350 0.000 0.000 0.269 68 T C 1.696 176.399 174.700 0.005 0.000 1.042 68 T CA 1.900 64.000 62.100 -0.001 0.000 1.140 68 T CB 0.041 68.893 68.868 -0.026 0.000 0.864 68 T HN 0.371 nan 8.240 nan 0.000 0.455 69 R N 0.557 121.066 120.500 0.015 0.000 2.115 69 R HA 0.146 4.486 4.340 0.000 0.000 0.226 69 R C 2.780 179.114 176.300 0.057 0.000 1.100 69 R CA 0.974 57.088 56.100 0.024 0.000 0.980 69 R CB -0.303 30.013 30.300 0.027 0.000 0.875 69 R HN 0.344 nan 8.270 nan 0.000 0.445 70 A N 1.320 124.179 122.820 0.065 0.000 1.873 70 A HA -0.129 4.191 4.320 0.000 0.000 0.215 70 A C 2.098 179.739 177.584 0.094 0.000 1.186 70 A CA 1.102 53.189 52.037 0.082 0.000 0.616 70 A CB -0.398 18.643 19.000 0.069 0.000 0.823 70 A HN 0.139 nan 8.150 nan 0.000 0.442 71 I N -0.223 120.387 120.570 0.067 0.000 2.099 71 I HA -0.289 3.881 4.170 0.000 0.000 0.239 71 I C 2.419 178.599 176.117 0.106 0.000 1.066 71 I CA 1.397 62.740 61.300 0.072 0.000 1.324 71 I CB -0.390 37.629 38.000 0.031 0.000 1.037 71 I HN 0.285 nan 8.210 nan 0.000 0.401 72 L N 0.389 121.653 121.223 0.068 0.000 2.083 72 L HA -0.220 4.120 4.340 0.000 0.000 0.209 72 L C 2.263 179.172 176.870 0.064 0.000 1.083 72 L CA 1.199 56.075 54.840 0.061 0.000 0.752 72 L CB -0.809 41.266 42.059 0.025 0.000 0.899 72 L HN 0.333 nan 8.230 nan 0.000 0.433 73 N N -0.663 118.097 118.700 0.100 0.000 2.188 73 N HA -0.225 4.515 4.740 0.000 0.000 0.184 73 N C 1.697 177.339 175.510 0.220 0.000 1.018 73 N CA 1.135 54.289 53.050 0.173 0.000 0.858 73 N CB -0.467 38.177 38.487 0.262 0.000 0.989 73 N HN 0.313 nan 8.380 nan 0.000 0.426 74 Y N 1.514 121.864 120.300 0.082 0.000 2.114 74 Y HA -0.081 4.469 4.550 -0.000 0.000 0.284 74 Y C 2.137 178.061 175.900 0.040 0.000 1.143 74 Y CA 1.417 59.549 58.100 0.054 0.000 1.135 74 Y CB -0.418 38.058 38.460 0.027 0.000 0.980 74 Y HN -0.042 nan 8.280 nan 0.000 0.499 75 I N -0.084 120.552 120.570 0.110 0.000 2.226 75 I HA -0.314 3.856 4.170 0.000 0.000 0.245 75 I C 2.633 178.775 176.117 0.042 0.000 1.100 75 I CA 1.204 62.551 61.300 0.078 0.000 1.374 75 I CB -0.707 37.399 38.000 0.177 0.000 1.057 75 I HN 0.326 nan 8.210 nan 0.000 0.413 76 A N -0.266 122.566 122.820 0.019 0.000 1.902 76 A HA -0.191 4.129 4.320 0.000 0.000 0.217 76 A C 2.489 180.103 177.584 0.050 0.000 1.181 76 A CA 2.132 54.162 52.037 -0.011 0.000 0.623 76 A CB -0.696 18.175 19.000 -0.214 0.000 0.818 76 A HN 0.350 nan 8.150 nan 0.000 0.443 77 S N -0.817 114.934 115.700 0.086 0.000 2.368 77 S HA -0.133 4.337 4.470 0.000 0.000 0.224 77 S C 2.036 176.523 174.600 -0.188 0.000 1.029 77 S CA 1.603 59.812 58.200 0.014 0.000 0.988 77 S CB -0.212 62.980 63.200 -0.013 0.000 0.838 77 S HN 0.669 nan 8.310 nan 0.000 0.462 78 K N -0.031 120.119 120.400 -0.416 0.000 2.103 78 K HA -0.113 4.207 4.320 0.000 0.000 0.207 78 K C 0.323 176.562 176.600 -0.603 0.000 1.048 78 K CA 1.328 57.234 56.287 -0.636 0.000 0.930 78 K CB -0.116 31.785 32.500 -0.998 0.000 0.716 78 K HN 0.393 nan 8.250 nan 0.000 0.444 79 Y N 0.791 121.031 120.300 -0.100 0.000 2.746 79 Y HA 0.215 4.765 4.550 0.000 0.000 0.312 79 Y C -0.215 175.651 175.900 -0.056 0.000 1.117 79 Y CA -0.410 57.649 58.100 -0.068 0.000 1.324 79 Y CB -0.634 37.790 38.460 -0.060 0.000 1.173 79 Y HN 0.188 nan 8.280 nan 0.000 0.529 80 N N 1.195 119.906 118.700 0.019 0.000 2.725 80 N HA -0.223 4.517 4.740 0.000 0.000 0.251 80 N C -0.610 174.915 175.510 0.026 0.000 1.031 80 N CA 0.099 53.158 53.050 0.015 0.000 0.720 80 N CB -0.813 37.676 38.487 0.003 0.000 0.930 80 N HN 0.474 nan 8.380 nan 0.000 0.543 81 L N 0.729 121.977 121.223 0.041 0.000 3.110 81 L HA 0.195 4.535 4.340 0.000 0.000 0.266 81 L C 0.021 176.919 176.870 0.046 0.000 1.257 81 L CA -0.274 54.570 54.840 0.006 0.000 1.038 81 L CB 0.297 42.334 42.059 -0.036 0.000 1.395 81 L HN 0.252 nan 8.230 nan 0.000 0.566 82 Y N 1.096 121.374 120.300 -0.036 0.000 2.713 82 Y HA 0.553 5.103 4.550 0.000 0.000 0.269 82 Y C 0.842 176.724 175.900 -0.030 0.000 1.106 82 Y CA -0.676 57.408 58.100 -0.027 0.000 1.174 82 Y CB 0.316 38.761 38.460 -0.024 0.000 1.186 82 Y HN 0.182 nan 8.280 nan 0.000 0.555 83 G N 1.441 110.320 108.800 0.131 0.000 2.712 83 G HA2 -0.250 3.710 3.960 0.000 0.000 0.683 83 G HA3 -0.250 3.710 3.960 0.000 0.000 0.683 83 G C 0.418 175.323 174.900 0.009 0.000 1.320 83 G CA -0.182 44.951 45.100 0.055 0.000 0.847 83 G HN 0.414 nan 8.290 nan 0.000 0.553 84 K N -0.614 119.781 120.400 -0.009 0.000 2.355 84 K HA 0.460 4.780 4.320 0.000 0.000 0.198 84 K C 0.464 177.044 176.600 -0.034 0.000 1.039 84 K CA 1.124 57.398 56.287 -0.021 0.000 1.075 84 K CB 0.496 32.985 32.500 -0.017 0.000 0.870 84 K HN 0.889 nan 8.250 nan 0.000 0.540 85 D N -0.930 119.445 120.400 -0.041 0.000 2.970 85 D HA 0.021 4.661 4.640 0.000 0.000 0.344 85 D C 0.499 176.758 176.300 -0.068 0.000 1.365 85 D CA -0.818 53.151 54.000 -0.052 0.000 0.910 85 D CB -0.029 40.750 40.800 -0.036 0.000 1.445 85 D HN -0.082 nan 8.370 nan 0.000 0.532 86 I N -0.141 120.390 120.570 -0.065 0.000 2.315 86 I HA -0.141 4.029 4.170 0.000 0.000 0.248 86 I C 1.730 177.813 176.117 -0.057 0.000 1.117 86 I CA 1.112 62.369 61.300 -0.072 0.000 1.404 86 I CB 0.004 37.970 38.000 -0.056 0.000 1.071 86 I HN 0.301 nan 8.210 nan 0.000 0.419 87 K N 0.184 120.561 120.400 -0.039 0.000 2.167 87 K HA -0.096 4.224 4.320 0.000 0.000 0.203 87 K C 1.905 178.487 176.600 -0.031 0.000 1.052 87 K CA 0.839 57.108 56.287 -0.030 0.000 0.956 87 K CB 0.029 32.519 32.500 -0.017 0.000 0.735 87 K HN 0.371 nan 8.250 nan 0.000 0.451 88 E N 0.661 120.846 120.200 -0.026 0.000 2.106 88 E HA -0.185 4.165 4.350 0.000 0.000 0.192 88 E C 2.064 178.655 176.600 -0.014 0.000 0.984 88 E CA 0.766 57.157 56.400 -0.015 0.000 0.806 88 E CB 0.045 29.744 29.700 -0.001 0.000 0.750 88 E HN 0.180 nan 8.360 nan 0.000 0.458 89 R N 0.595 121.075 120.500 -0.033 0.000 2.127 89 R HA -0.142 4.198 4.340 0.000 0.000 0.238 89 R C 2.134 178.432 176.300 -0.003 0.000 1.134 89 R CA 1.217 57.301 56.100 -0.027 0.000 0.975 89 R CB -0.096 30.083 30.300 -0.202 0.000 0.865 89 R HN 0.102 nan 8.270 nan 0.000 0.447 90 A N 0.833 123.630 122.820 -0.038 0.000 1.929 90 A HA -0.066 4.254 4.320 0.000 0.000 0.216 90 A C 2.146 179.672 177.584 -0.097 0.000 1.176 90 A CA 0.835 52.847 52.037 -0.041 0.000 0.628 90 A CB -0.367 18.611 19.000 -0.037 0.000 0.816 90 A HN 0.309 nan 8.150 nan 0.000 0.444 91 L N -0.534 120.594 121.223 -0.159 0.000 2.046 91 L HA -0.184 4.156 4.340 0.000 0.000 0.208 91 L C 2.451 178.968 176.870 -0.589 0.000 1.077 91 L CA 1.256 55.852 54.840 -0.406 0.000 0.747 91 L CB -0.554 41.297 42.059 -0.346 0.000 0.896 91 L HN 0.368 nan 8.230 nan 0.000 0.432 92 I N -0.235 120.193 120.570 -0.237 0.000 2.226 92 I HA -0.302 3.868 4.170 0.000 0.000 0.245 92 I C 2.102 178.231 176.117 0.020 0.000 1.100 92 I CA 1.242 62.501 61.300 -0.068 0.000 1.374 92 I CB -0.385 37.679 38.000 0.106 0.000 1.057 92 I HN 0.254 nan 8.210 nan 0.000 0.413 93 D N 0.348 120.786 120.400 0.063 0.000 2.144 93 D HA -0.205 4.435 4.640 0.000 0.000 0.199 93 D C 2.092 178.440 176.300 0.081 0.000 0.984 93 D CA 1.213 55.274 54.000 0.102 0.000 0.834 93 D CB -0.147 40.721 40.800 0.112 0.000 0.955 93 D HN 0.324 nan 8.370 nan 0.000 0.465 94 M N -0.486 119.127 119.600 0.020 0.000 2.132 94 M HA -0.221 4.259 4.480 0.000 0.000 0.263 94 M C 1.664 178.118 176.300 0.257 0.000 1.065 94 M CA 1.324 56.676 55.300 0.087 0.000 1.122 94 M CB -0.001 32.616 32.600 0.030 0.000 1.365 94 M HN -0.069 nan 8.290 nan 0.000 0.411 95 Y N 0.797 121.206 120.300 0.183 0.000 2.184 95 Y HA -0.123 4.427 4.550 0.000 0.000 0.290 95 Y C 2.353 178.426 175.900 0.288 0.000 1.129 95 Y CA 1.314 59.597 58.100 0.305 0.000 1.144 95 Y CB -1.423 37.260 38.460 0.371 0.000 0.995 95 Y HN 0.442 nan 8.280 nan 0.000 0.513 96 I N -2.192 118.580 120.570 0.337 0.000 2.830 96 I HA -0.062 4.108 4.170 0.000 0.000 0.263 96 I C 1.593 177.786 176.117 0.126 0.000 1.230 96 I CA 1.438 62.859 61.300 0.201 0.000 1.480 96 I CB -0.238 37.863 38.000 0.169 0.000 1.095 96 I HN -0.006 nan 8.210 nan 0.000 0.455 97 E N 1.841 122.126 120.200 0.142 0.000 2.299 97 E HA 0.020 4.370 4.350 0.000 0.000 0.193 97 E C 2.255 178.926 176.600 0.119 0.000 0.998 97 E CA 0.986 57.443 56.400 0.094 0.000 0.851 97 E CB -0.014 29.735 29.700 0.082 0.000 0.795 97 E HN 0.681 nan 8.360 nan 0.000 0.492 98 G N 1.695 110.616 108.800 0.202 0.000 2.433 98 G HA2 -0.226 3.735 3.960 0.000 0.000 0.216 98 G HA3 -0.226 3.735 3.960 0.000 0.000 0.216 98 G C 1.735 176.700 174.900 0.108 0.000 1.186 98 G CA 0.499 45.747 45.100 0.247 0.000 0.779 98 G HN 0.177 nan 8.290 nan 0.000 0.543 99 I N 1.537 122.206 120.570 0.165 0.000 2.194 99 I HA -0.245 3.925 4.170 0.000 0.000 0.246 99 I C 3.218 179.292 176.117 -0.071 0.000 1.093 99 I CA 1.166 62.470 61.300 0.006 0.000 1.355 99 I CB -0.126 37.873 38.000 -0.002 0.000 1.046 99 I HN 0.253 nan 8.210 nan 0.000 0.413 100 A N -0.090 122.705 122.820 -0.041 0.000 2.014 100 A HA -0.186 4.134 4.320 0.000 0.000 0.218 100 A C 1.867 179.418 177.584 -0.055 0.000 1.163 100 A CA 1.620 53.618 52.037 -0.064 0.000 0.652 100 A CB -0.445 18.517 19.000 -0.063 0.000 0.808 100 A HN 0.310 nan 8.150 nan 0.000 0.449 101 D N -0.264 120.111 120.400 -0.041 0.000 2.084 101 D HA -0.148 4.492 4.640 0.000 0.000 0.194 101 D C 1.855 178.089 176.300 -0.109 0.000 0.990 101 D CA 1.461 55.440 54.000 -0.035 0.000 0.826 101 D CB -0.360 40.464 40.800 0.040 0.000 0.971 101 D HN 0.366 nan 8.370 nan 0.000 0.453 102 L N 0.468 121.521 121.223 -0.283 0.000 2.056 102 L HA 0.068 4.408 4.340 0.000 0.000 0.207 102 L C 2.096 178.866 176.870 -0.166 0.000 1.078 102 L CA 2.098 56.723 54.840 -0.358 0.000 0.749 102 L CB -0.949 40.669 42.059 -0.735 0.000 0.901 102 L HN 0.065 nan 8.230 nan 0.000 0.433 103 G N -1.165 107.563 108.800 -0.121 0.000 2.448 103 G HA2 -0.303 3.657 3.960 0.000 0.000 0.219 103 G HA3 -0.303 3.657 3.960 0.000 0.000 0.219 103 G C 1.452 176.333 174.900 -0.030 0.000 1.127 103 G CA 0.833 45.908 45.100 -0.041 0.000 0.766 103 G HN 0.504 nan 8.290 nan 0.000 0.552 104 E N 0.580 120.756 120.200 -0.040 0.000 2.072 104 E HA -0.098 4.252 4.350 0.000 0.000 0.191 104 E C 2.626 179.214 176.600 -0.020 0.000 0.985 104 E CA 1.063 57.449 56.400 -0.023 0.000 0.801 104 E CB -0.296 29.394 29.700 -0.017 0.000 0.750 104 E HN 0.478 nan 8.360 nan 0.000 0.452 105 M N -0.299 119.286 119.600 -0.024 0.000 2.108 105 M HA -0.149 4.331 4.480 0.000 0.000 0.261 105 M C 2.316 178.605 176.300 -0.018 0.000 1.066 105 M CA 1.433 56.723 55.300 -0.016 0.000 1.107 105 M CB -0.513 32.080 32.600 -0.012 0.000 1.356 105 M HN 0.133 nan 8.290 nan 0.000 0.406 106 I N 0.604 121.160 120.570 -0.023 0.000 2.226 106 I HA -0.270 3.900 4.170 0.000 0.000 0.245 106 I C 2.458 178.555 176.117 -0.033 0.000 1.100 106 I CA 0.991 62.278 61.300 -0.021 0.000 1.374 106 I CB -0.317 37.680 38.000 -0.005 0.000 1.057 106 I HN 0.231 nan 8.210 nan 0.000 0.413 107 L N 0.205 121.408 121.223 -0.034 0.000 2.131 107 L HA -0.158 4.182 4.340 0.000 0.000 0.210 107 L C 1.983 178.834 176.870 -0.032 0.000 1.092 107 L CA 1.904 56.718 54.840 -0.042 0.000 0.759 107 L CB -0.218 41.825 42.059 -0.027 0.000 0.903 107 L HN 0.154 nan 8.230 nan 0.000 0.435 108 L N -1.683 119.526 121.223 -0.023 0.000 2.529 108 L HA 0.006 4.346 4.340 0.000 0.000 0.223 108 L C 2.115 178.972 176.870 -0.020 0.000 1.113 108 L CA -0.333 54.496 54.840 -0.019 0.000 0.861 108 L CB -0.455 41.596 42.059 -0.012 0.000 1.012 108 L HN 0.206 nan 8.230 nan 0.000 0.461 109 L N 0.528 121.739 121.223 -0.021 0.000 2.010 109 L HA -0.133 4.207 4.340 0.000 0.000 0.219 109 L C -0.541 176.316 176.870 -0.021 0.000 1.077 109 L CA 1.851 56.680 54.840 -0.019 0.000 0.773 109 L CB -1.751 40.297 42.059 -0.019 0.000 0.892 109 L HN 0.241 nan 8.230 nan 0.000 0.436 122 A N 0.415 123.236 122.820 0.002 0.000 1.917 122 A HA -0.179 4.141 4.320 0.000 0.000 0.219 122 A C 1.955 179.540 177.584 0.002 0.000 1.182 122 A CA 2.265 54.304 52.037 0.003 0.000 0.633 122 A CB -0.776 18.226 19.000 0.003 0.000 0.819 122 A HN 0.398 nan 8.150 nan 0.000 0.448 123 L N 0.240 121.465 121.223 0.003 0.000 1.990 123 L HA -0.191 4.149 4.340 0.000 0.000 0.213 123 L C 2.488 179.364 176.870 0.009 0.000 1.072 123 L CA 1.833 56.676 54.840 0.005 0.000 0.755 123 L CB -1.046 41.017 42.059 0.007 0.000 0.889 123 L HN 0.466 nan 8.230 nan 0.000 0.432 124 I N -0.799 119.775 120.570 0.006 0.000 2.264 124 I HA -0.338 3.832 4.170 0.000 0.000 0.248 124 I C 2.255 178.364 176.117 -0.013 0.000 1.111 124 I CA 1.280 62.582 61.300 0.003 0.000 1.382 124 I CB -0.531 37.465 38.000 -0.006 0.000 1.060 124 I HN 0.342 nan 8.210 nan 0.000 0.418 125 K N 0.710 121.103 120.400 -0.013 0.000 2.186 125 K HA -0.062 4.258 4.320 0.000 0.000 0.202 125 K C 1.964 178.553 176.600 -0.018 0.000 1.052 125 K CA 0.718 56.992 56.287 -0.022 0.000 0.965 125 K CB 0.019 32.516 32.500 -0.005 0.000 0.746 125 K HN 0.335 nan 8.250 nan 0.000 0.457 126 E N 1.007 121.203 120.200 -0.006 0.000 2.031 126 E HA -0.158 4.192 4.350 0.000 0.000 0.193 126 E C 1.845 178.435 176.600 -0.016 0.000 0.994 126 E CA 0.959 57.356 56.400 -0.005 0.000 0.800 126 E CB 0.110 29.808 29.700 -0.003 0.000 0.752 126 E HN 0.040 nan 8.360 nan 0.000 0.447 127 K N 0.936 121.331 120.400 -0.008 0.000 2.063 127 K HA -0.136 4.184 4.320 0.000 0.000 0.208 127 K C 2.125 178.721 176.600 -0.007 0.000 1.048 127 K CA 1.001 57.282 56.287 -0.010 0.000 0.928 127 K CB -0.621 31.935 32.500 0.095 0.000 0.713 127 K HN 0.229 nan 8.250 nan 0.000 0.442 128 I N 1.378 121.932 120.570 -0.026 0.000 2.052 128 I HA -0.378 3.792 4.170 0.000 0.000 0.235 128 I C 2.114 178.074 176.117 -0.263 0.000 1.046 128 I CA 1.759 62.906 61.300 -0.255 0.000 1.308 128 I CB -0.522 37.217 38.000 -0.434 0.000 1.031 128 I HN 0.223 nan 8.210 nan 0.000 0.395 129 K N 0.524 120.862 120.400 -0.103 0.000 2.211 129 K HA -0.147 4.173 4.320 0.000 0.000 0.204 129 K C 1.301 177.982 176.600 0.135 0.000 1.047 129 K CA 1.417 57.770 56.287 0.111 0.000 0.935 129 K CB -0.208 32.370 32.500 0.129 0.000 0.728 129 K HN 0.409 nan 8.250 nan 0.000 0.452 130 N N -0.437 118.277 118.700 0.025 0.000 2.257 130 N HA 0.022 4.762 4.740 0.000 0.000 0.200 130 N C 1.297 176.768 175.510 -0.065 0.000 1.163 130 N CA 0.307 53.365 53.050 0.014 0.000 0.891 130 N CB 0.603 39.089 38.487 -0.003 0.000 1.067 130 N HN 0.180 nan 8.380 nan 0.000 0.497 131 R N -0.706 119.699 120.500 -0.158 0.000 2.107 131 R HA 0.169 4.509 4.340 0.000 0.000 0.195 131 R C 1.166 177.250 176.300 -0.359 0.000 1.214 131 R CA 0.317 56.219 56.100 -0.330 0.000 1.129 131 R CB -0.315 29.645 30.300 -0.566 0.000 1.045 131 R HN -0.087 nan 8.270 nan 0.000 0.489 132 Y N -0.082 120.168 120.300 -0.085 0.000 2.206 132 Y HA 0.011 4.561 4.550 -0.000 0.000 0.292 132 Y C 2.059 178.018 175.900 0.099 0.000 1.123 132 Y CA 1.034 59.117 58.100 -0.028 0.000 1.142 132 Y CB -0.283 38.203 38.460 0.044 0.000 1.006 132 Y HN 0.045 nan 8.280 nan 0.000 0.518 133 F N 0.022 119.904 119.950 -0.114 0.000 2.113 133 F HA -0.021 4.506 4.527 -0.000 0.000 0.297 133 F C -0.487 175.029 175.800 -0.473 0.000 1.103 133 F CA 0.213 57.927 58.000 -0.477 0.000 1.248 133 F CB -2.338 35.967 39.000 -1.159 0.000 0.999 133 F HN 0.033 nan 8.300 nan 0.000 0.475 134 P HA -0.142 nan 4.420 nan 0.000 0.219 134 P C 1.458 178.738 177.300 -0.035 0.000 1.146 134 P CA 2.057 65.203 63.100 0.076 0.000 0.808 134 P CB -0.184 31.587 31.700 0.117 0.000 0.779 135 A N -1.615 121.118 122.820 -0.145 0.000 1.929 135 A HA -0.103 4.217 4.320 0.000 0.000 0.216 135 A C 1.799 179.165 177.584 -0.363 0.000 1.176 135 A CA 1.145 53.006 52.037 -0.293 0.000 0.628 135 A CB -1.536 17.198 19.000 -0.443 0.000 0.816 135 A HN 0.071 nan 8.150 nan 0.000 0.444 136 F N -0.208 119.681 119.950 -0.101 0.000 2.293 136 F HA 0.040 4.567 4.527 0.000 0.000 0.297 136 F C 2.226 177.935 175.800 -0.152 0.000 1.089 136 F CA 1.257 59.154 58.000 -0.171 0.000 1.377 136 F CB -0.394 38.509 39.000 -0.161 0.000 1.051 136 F HN 0.293 nan 8.300 nan 0.000 0.511 137 E N 0.967 121.193 120.200 0.044 0.000 2.110 137 E HA -0.229 4.121 4.350 0.000 0.000 0.193 137 E C 2.208 178.809 176.600 0.002 0.000 0.988 137 E CA 1.357 57.784 56.400 0.045 0.000 0.804 137 E CB -0.118 29.681 29.700 0.165 0.000 0.745 137 E HN 0.284 nan 8.360 nan 0.000 0.458 138 K N -0.326 120.059 120.400 -0.025 0.000 2.057 138 K HA -0.134 4.186 4.320 0.000 0.000 0.207 138 K C 1.902 178.440 176.600 -0.105 0.000 1.049 138 K CA 1.498 57.752 56.287 -0.055 0.000 0.931 138 K CB -0.089 32.373 32.500 -0.063 0.000 0.714 138 K HN 0.058 nan 8.250 nan 0.000 0.440 139 V N 1.642 121.475 119.914 -0.135 0.000 2.407 139 V HA -0.247 3.873 4.120 0.000 0.000 0.248 139 V C 2.249 178.148 176.094 -0.323 0.000 1.055 139 V CA 1.647 63.834 62.300 -0.188 0.000 1.049 139 V CB -0.351 31.356 31.823 -0.192 0.000 0.662 139 V HN 0.334 nan 8.190 nan 0.000 0.455 140 L N -0.375 120.738 121.223 -0.182 0.000 2.156 140 L HA -0.133 4.207 4.340 0.000 0.000 0.208 140 L C 2.493 179.252 176.870 -0.185 0.000 1.095 140 L CA 1.535 56.279 54.840 -0.160 0.000 0.770 140 L CB -0.500 41.544 42.059 -0.025 0.000 0.914 140 L HN 0.281 nan 8.230 nan 0.000 0.439 141 K N 0.374 120.694 120.400 -0.133 0.000 2.155 141 K HA -0.149 4.171 4.320 0.000 0.000 0.203 141 K C 2.340 178.877 176.600 -0.106 0.000 1.052 141 K CA 1.326 57.564 56.287 -0.082 0.000 0.948 141 K CB -0.011 32.463 32.500 -0.043 0.000 0.728 141 K HN 0.269 nan 8.250 nan 0.000 0.448 142 S N 0.032 115.619 115.700 -0.188 0.000 2.399 142 S HA -0.183 4.287 4.470 0.000 0.000 0.231 142 S C 1.541 176.097 174.600 -0.074 0.000 1.022 142 S CA 1.382 59.500 58.200 -0.137 0.000 0.983 142 S CB -0.524 62.590 63.200 -0.144 0.000 0.803 142 S HN 0.724 nan 8.310 nan 0.000 0.480 143 H N -2.328 116.764 119.070 0.037 0.000 3.440 143 H HA 0.532 5.088 4.556 -0.000 0.000 0.259 143 H C 1.471 176.816 175.328 0.028 0.000 1.120 143 H CA -0.299 55.772 56.048 0.038 0.000 1.191 143 H CB -0.486 29.308 29.762 0.053 0.000 1.537 143 H HN 0.437 nan 8.280 nan 0.000 0.547 144 G N 0.601 109.576 108.800 0.292 0.000 2.166 144 G HA2 -0.345 3.615 3.960 0.000 0.000 0.260 144 G HA3 -0.345 3.615 3.960 0.000 0.000 0.260 144 G C 0.057 175.064 174.900 0.177 0.000 0.986 144 G CA 0.537 45.744 45.100 0.178 0.000 0.683 144 G HN 0.597 nan 8.290 nan 0.000 0.527 145 Q N -0.547 119.417 119.800 0.274 0.000 2.256 145 Q HA 0.406 4.746 4.340 0.000 0.000 0.232 145 Q C 0.626 176.625 176.000 -0.002 0.000 0.965 145 Q CA -0.510 55.312 55.803 0.031 0.000 0.908 145 Q CB 0.617 29.256 28.738 -0.166 0.000 1.209 145 Q HN 0.132 nan 8.270 nan 0.000 0.489 146 D N -0.282 120.037 120.400 -0.135 0.000 2.348 146 D HA -0.024 4.616 4.640 0.000 0.000 0.216 146 D C -0.469 175.511 176.300 -0.533 0.000 0.970 146 D CA 1.139 54.929 54.000 -0.349 0.000 0.889 146 D CB 0.228 40.706 40.800 -0.537 0.000 0.912 146 D HN 0.295 nan 8.370 nan 0.000 0.524 147 Y N -0.880 119.430 120.300 0.016 0.000 2.598 147 Y HA 0.312 4.862 4.550 -0.000 0.000 0.340 147 Y C 1.272 177.219 175.900 0.080 0.000 1.038 147 Y CA -0.901 57.217 58.100 0.030 0.000 1.100 147 Y CB 1.187 39.651 38.460 0.006 0.000 1.281 147 Y HN -0.375 nan 8.280 nan 0.000 0.488 148 L N 0.415 121.816 121.223 0.297 0.000 2.046 148 L HA -0.019 4.321 4.340 0.000 0.000 0.208 148 L C -0.285 176.808 176.870 0.373 0.000 1.077 148 L CA 1.098 56.136 54.840 0.330 0.000 0.747 148 L CB -0.031 42.205 42.059 0.294 0.000 0.896 148 L HN 0.327 nan 8.230 nan 0.000 0.432 149 V N -1.250 118.814 119.914 0.250 0.000 2.709 149 V HA 0.514 4.634 4.120 0.000 0.000 0.308 149 V C 0.663 176.800 176.094 0.072 0.000 1.062 149 V CA -0.296 62.109 62.300 0.175 0.000 0.901 149 V CB 1.321 33.241 31.823 0.161 0.000 1.003 149 V HN 0.367 nan 8.190 nan 0.000 0.425 150 G N 3.985 112.805 108.800 0.033 0.000 2.187 150 G HA2 -0.344 3.616 3.960 0.000 0.000 0.261 150 G HA3 -0.344 3.616 3.960 0.000 0.000 0.261 150 G C 0.552 175.447 174.900 -0.008 0.000 1.000 150 G CA 0.858 45.961 45.100 0.004 0.000 0.718 150 G HN 1.460 nan 8.290 nan 0.000 0.519 151 N N -1.245 117.450 118.700 -0.008 0.000 2.725 151 N HA -0.184 4.556 4.740 0.000 0.000 0.251 151 N C -0.106 175.459 175.510 0.092 0.000 1.031 151 N CA 2.208 55.296 53.050 0.063 0.000 0.720 151 N CB -0.795 37.700 38.487 0.013 0.000 0.930 151 N HN 1.129 nan 8.380 nan 0.000 0.543 152 K N 0.069 120.455 120.400 -0.024 0.000 2.572 152 K HA 0.295 4.615 4.320 0.000 0.000 0.263 152 K C -1.027 175.202 176.600 -0.618 0.000 0.932 152 K CA -0.856 55.243 56.287 -0.313 0.000 0.838 152 K CB 0.795 33.204 32.500 -0.152 0.000 1.366 152 K HN 0.043 nan 8.250 nan 0.000 0.425 153 L N 3.338 123.941 121.223 -1.033 0.000 2.640 153 L HA 0.093 4.433 4.340 0.000 0.000 0.280 153 L C -0.445 176.246 176.870 -0.298 0.000 1.229 153 L CA 1.321 55.705 54.840 -0.760 0.000 0.919 153 L CB 0.208 41.956 42.059 -0.519 0.000 1.168 153 L HN 0.714 nan 8.230 nan 0.000 0.496 154 S N 4.435 120.041 115.700 -0.157 0.000 2.697 154 S HA 0.564 5.034 4.470 0.000 0.000 0.289 154 S C 0.856 175.384 174.600 -0.121 0.000 1.149 154 S CA -0.357 57.787 58.200 -0.094 0.000 0.850 154 S CB 1.243 64.428 63.200 -0.026 0.000 1.151 154 S HN 0.781 nan 8.310 nan 0.000 0.491 155 R N 0.206 120.606 120.500 -0.167 0.000 2.127 155 R HA -0.015 4.324 4.340 0.000 0.000 0.238 155 R C 1.961 178.051 176.300 -0.349 0.000 1.134 155 R CA 1.536 57.426 56.100 -0.349 0.000 0.975 155 R CB -1.179 28.891 30.300 -0.383 0.000 0.865 155 R HN 0.656 nan 8.270 nan 0.000 0.447 156 A N 2.044 124.807 122.820 -0.095 0.000 1.933 156 A HA -0.186 4.134 4.320 0.000 0.000 0.218 156 A C 1.647 179.210 177.584 -0.035 0.000 1.175 156 A CA 1.764 53.814 52.037 0.023 0.000 0.628 156 A CB -0.407 18.704 19.000 0.185 0.000 0.814 156 A HN 0.432 nan 8.150 nan 0.000 0.444 157 D N 0.133 120.519 120.400 -0.025 0.000 2.117 157 D HA -0.126 4.514 4.640 0.000 0.000 0.198 157 D C 1.919 178.183 176.300 -0.059 0.000 0.982 157 D CA 1.187 55.184 54.000 -0.004 0.000 0.828 157 D CB -0.249 40.614 40.800 0.105 0.000 0.967 157 D HN 0.351 nan 8.370 nan 0.000 0.464 158 I N 1.371 121.872 120.570 -0.115 0.000 2.252 158 I HA -0.204 3.966 4.170 0.000 0.000 0.245 158 I C 2.276 178.276 176.117 -0.194 0.000 1.102 158 I CA 1.323 62.554 61.300 -0.115 0.000 1.385 158 I CB -1.354 36.556 38.000 -0.150 0.000 1.064 158 I HN 0.099 nan 8.210 nan 0.000 0.414 159 H N 0.133 119.107 119.070 -0.160 0.000 2.423 159 H HA -0.066 4.490 4.556 -0.000 0.000 0.297 159 H C 2.124 177.273 175.328 -0.298 0.000 1.075 159 H CA 0.962 56.868 56.048 -0.236 0.000 1.342 159 H CB -0.360 29.309 29.762 -0.155 0.000 1.395 159 H HN 0.204 nan 8.280 nan 0.000 0.530 160 L N 0.414 121.537 121.223 -0.166 0.000 2.072 160 L HA -0.063 4.277 4.340 0.000 0.000 0.205 160 L C 2.256 178.961 176.870 -0.276 0.000 1.079 160 L CA 0.979 55.647 54.840 -0.287 0.000 0.752 160 L CB -0.563 41.249 42.059 -0.413 0.000 0.906 160 L HN -0.056 nan 8.230 nan 0.000 0.436 161 V N 0.036 119.814 119.914 -0.227 0.000 2.358 161 V HA -0.278 3.842 4.120 0.000 0.000 0.246 161 V C 2.579 178.497 176.094 -0.293 0.000 1.047 161 V CA 1.874 64.076 62.300 -0.164 0.000 1.035 161 V CB -0.661 31.166 31.823 0.006 0.000 0.658 161 V HN 0.628 nan 8.190 nan 0.000 0.452 162 E N 0.100 119.859 120.200 -0.734 0.000 2.070 162 E HA -0.308 4.042 4.350 0.000 0.000 0.197 162 E C 2.200 178.239 176.600 -0.936 0.000 1.004 162 E CA 1.956 57.592 56.400 -1.273 0.000 0.805 162 E CB -0.196 28.507 29.700 -1.661 0.000 0.744 162 E HN 0.446 nan 8.360 nan 0.000 0.451 163 L N 1.089 121.953 121.223 -0.598 0.000 2.046 163 L HA -0.160 4.180 4.340 0.000 0.000 0.208 163 L C 2.243 178.988 176.870 -0.210 0.000 1.077 163 L CA 1.540 56.154 54.840 -0.377 0.000 0.747 163 L CB -0.533 41.413 42.059 -0.189 0.000 0.896 163 L HN 0.252 nan 8.230 nan 0.000 0.432 164 L N -1.670 119.446 121.223 -0.178 0.000 2.081 164 L HA -0.290 4.050 4.340 0.000 0.000 0.212 164 L C 2.470 179.268 176.870 -0.119 0.000 1.080 164 L CA 1.562 56.333 54.840 -0.115 0.000 0.754 164 L CB -0.777 41.160 42.059 -0.203 0.000 0.893 164 L HN 0.299 nan 8.230 nan 0.000 0.433 165 Y N -1.696 118.500 120.300 -0.174 0.000 2.352 165 Y HA -0.238 4.312 4.550 -0.000 0.000 0.292 165 Y C 2.311 178.272 175.900 0.101 0.000 1.136 165 Y CA 1.185 59.262 58.100 -0.039 0.000 1.227 165 Y CB -0.178 38.278 38.460 -0.007 0.000 0.991 165 Y HN 0.107 nan 8.280 nan 0.000 0.545 166 Y N -2.212 118.179 120.300 0.152 0.000 2.269 166 Y HA -0.099 4.451 4.550 -0.000 0.000 0.294 166 Y C 2.459 178.399 175.900 0.068 0.000 1.120 166 Y CA -0.036 58.123 58.100 0.098 0.000 1.159 166 Y CB -1.240 37.250 38.460 0.050 0.000 1.024 166 Y HN -0.169 nan 8.280 nan 0.000 0.532 167 V N 0.576 120.615 119.914 0.208 0.000 2.380 167 V HA -0.295 3.825 4.120 0.000 0.000 0.251 167 V C 2.434 178.604 176.094 0.126 0.000 1.063 167 V CA 2.170 64.553 62.300 0.139 0.000 1.055 167 V CB -0.417 31.506 31.823 0.166 0.000 0.657 167 V HN 0.420 nan 8.190 nan 0.000 0.455 168 E N 0.162 120.435 120.200 0.121 0.000 2.023 168 E HA -0.299 4.051 4.350 0.000 0.000 0.196 168 E C 2.209 178.871 176.600 0.103 0.000 1.003 168 E CA 1.959 58.415 56.400 0.093 0.000 0.809 168 E CB -0.145 29.586 29.700 0.051 0.000 0.755 168 E HN 0.706 nan 8.360 nan 0.000 0.449 169 E N 0.158 120.440 120.200 0.136 0.000 2.187 169 E HA -0.233 4.117 4.350 0.000 0.000 0.199 169 E C 2.060 178.708 176.600 0.080 0.000 1.004 169 E CA 1.030 57.499 56.400 0.115 0.000 0.813 169 E CB -0.059 29.723 29.700 0.137 0.000 0.736 169 E HN 0.157 nan 8.360 nan 0.000 0.468 170 L N 0.427 121.698 121.223 0.079 0.000 1.971 170 L HA -0.054 4.286 4.340 0.000 0.000 0.208 170 L C 0.454 177.353 176.870 0.050 0.000 1.083 170 L CA 1.467 56.339 54.840 0.054 0.000 0.753 170 L CB 0.379 42.467 42.059 0.048 0.000 0.893 170 L HN -0.023 nan 8.230 nan 0.000 0.436 171 D N -2.454 117.981 120.400 0.057 0.000 2.470 171 D HA 0.100 4.740 4.640 0.000 0.000 0.233 171 D C 0.440 176.783 176.300 0.073 0.000 1.372 171 D CA 0.317 54.351 54.000 0.056 0.000 0.994 171 D CB 1.500 42.328 40.800 0.047 0.000 1.377 171 D HN 0.058 nan 8.370 nan 0.000 0.586 172 S N 2.180 117.919 115.700 0.065 0.000 2.440 172 S HA -0.156 4.314 4.470 0.000 0.000 0.238 172 S C 1.563 176.208 174.600 0.075 0.000 1.010 172 S CA 1.887 60.126 58.200 0.065 0.000 0.972 172 S CB -0.037 63.191 63.200 0.048 0.000 0.774 172 S HN 0.449 nan 8.310 nan 0.000 0.501 173 S N 0.254 115.998 115.700 0.075 0.000 2.593 173 S HA 0.244 4.714 4.470 0.000 0.000 0.217 173 S C 1.547 176.225 174.600 0.130 0.000 0.966 173 S CA -0.027 58.222 58.200 0.081 0.000 0.914 173 S CB -0.436 62.798 63.200 0.057 0.000 0.776 173 S HN 0.515 nan 8.310 nan 0.000 0.523 174 L N 0.667 121.988 121.223 0.163 0.000 2.141 174 L HA 0.187 4.527 4.340 0.000 0.000 0.209 174 L C 2.351 179.495 176.870 0.458 0.000 1.094 174 L CA 1.149 56.134 54.840 0.242 0.000 0.763 174 L CB -0.285 41.870 42.059 0.160 0.000 0.908 174 L HN 0.380 nan 8.230 nan 0.000 0.437 175 I N -1.554 119.265 120.570 0.416 0.000 3.428 175 I HA -0.145 4.025 4.170 0.000 0.000 0.286 175 I C 2.271 178.576 176.117 0.314 0.000 1.287 175 I CA 0.219 61.787 61.300 0.446 0.000 1.396 175 I CB 0.202 38.312 38.000 0.183 0.000 1.062 175 I HN 0.132 nan 8.210 nan 0.000 0.471 176 S N 0.636 116.444 115.700 0.179 0.000 2.402 176 S HA -0.180 4.290 4.470 0.000 0.000 0.233 176 S C 1.812 176.379 174.600 -0.056 0.000 1.030 176 S CA 1.969 60.199 58.200 0.050 0.000 1.003 176 S CB -0.148 63.069 63.200 0.029 0.000 0.813 176 S HN 0.707 nan 8.310 nan 0.000 0.477 177 S N -0.185 115.386 115.700 -0.216 0.000 2.605 177 S HA 0.270 4.740 4.470 0.000 0.000 0.217 177 S C -0.052 174.110 174.600 -0.729 0.000 0.958 177 S CA -0.304 57.593 58.200 -0.506 0.000 0.919 177 S CB -0.270 62.533 63.200 -0.661 0.000 0.780 177 S HN 0.329 nan 8.310 nan 0.000 0.507 178 F N 2.611 122.556 119.950 -0.008 0.000 2.371 178 F HA 0.413 4.940 4.527 0.000 0.000 0.343 178 F C -1.711 174.041 175.800 -0.079 0.000 1.150 178 F CA -2.612 55.357 58.000 -0.052 0.000 1.220 178 F CB 1.028 39.962 39.000 -0.111 0.000 1.475 178 F HN -0.023 nan 8.300 nan 0.000 0.521 179 P HA -0.192 nan 4.420 nan 0.000 0.215 179 P C 1.477 178.777 177.300 -0.001 0.000 1.153 179 P CA 1.635 64.734 63.100 -0.001 0.000 0.853 179 P CB 0.304 31.993 31.700 -0.018 0.000 0.788 180 L N -2.008 119.222 121.223 0.012 0.000 2.291 180 L HA -0.013 4.327 4.340 0.000 0.000 0.214 180 L C 2.783 179.630 176.870 -0.038 0.000 1.120 180 L CA 0.778 55.612 54.840 -0.010 0.000 0.799 180 L CB -1.128 40.930 42.059 -0.002 0.000 0.925 180 L HN -0.124 nan 8.230 nan 0.000 0.446 181 L N 0.215 121.406 121.223 -0.054 0.000 2.109 181 L HA -0.120 4.220 4.340 0.000 0.000 0.207 181 L C 2.632 179.422 176.870 -0.133 0.000 1.086 181 L CA 1.238 55.991 54.840 -0.144 0.000 0.760 181 L CB -0.318 41.564 42.059 -0.295 0.000 0.910 181 L HN 0.264 nan 8.230 nan 0.000 0.437 182 K N 0.098 120.446 120.400 -0.086 0.000 2.097 182 K HA -0.123 4.197 4.320 0.000 0.000 0.206 182 K C 2.178 178.739 176.600 -0.065 0.000 1.049 182 K CA 1.356 57.597 56.287 -0.076 0.000 0.933 182 K CB -0.167 32.307 32.500 -0.044 0.000 0.717 182 K HN 0.260 nan 8.250 nan 0.000 0.442 183 A N 1.334 124.122 122.820 -0.053 0.000 1.897 183 A HA -0.090 4.230 4.320 0.000 0.000 0.215 183 A C 2.102 179.654 177.584 -0.053 0.000 1.181 183 A CA 0.793 52.803 52.037 -0.045 0.000 0.620 183 A CB -0.422 18.555 19.000 -0.038 0.000 0.821 183 A HN 0.239 nan 8.150 nan 0.000 0.443 184 L N 0.044 121.227 121.223 -0.066 0.000 2.083 184 L HA -0.138 4.202 4.340 0.000 0.000 0.209 184 L C 2.250 179.093 176.870 -0.045 0.000 1.083 184 L CA 2.584 57.384 54.840 -0.067 0.000 0.752 184 L CB -0.424 41.590 42.059 -0.075 0.000 0.899 184 L HN 0.420 nan 8.230 nan 0.000 0.433 185 K N -1.255 119.106 120.400 -0.065 0.000 2.032 185 K HA -0.184 4.136 4.320 0.000 0.000 0.209 185 K C 1.897 178.502 176.600 0.008 0.000 1.048 185 K CA 2.048 58.306 56.287 -0.048 0.000 0.927 185 K CB -0.242 32.178 32.500 -0.132 0.000 0.712 185 K HN 0.428 nan 8.250 nan 0.000 0.441 186 T N 1.078 115.626 114.554 -0.010 0.000 2.708 186 T HA -0.183 4.167 4.350 0.000 0.000 0.266 186 T C 1.784 176.503 174.700 0.031 0.000 1.037 186 T CA 1.841 63.949 62.100 0.014 0.000 1.146 186 T CB -0.258 68.608 68.868 -0.004 0.000 0.865 186 T HN 0.473 nan 8.240 nan 0.000 0.435 187 R N 0.795 121.299 120.500 0.007 0.000 2.115 187 R HA 0.013 4.353 4.340 0.000 0.000 0.226 187 R C 2.042 178.372 176.300 0.050 0.000 1.100 187 R CA 1.102 57.206 56.100 0.007 0.000 0.980 187 R CB -0.448 29.822 30.300 -0.051 0.000 0.875 187 R HN 0.252 nan 8.270 nan 0.000 0.445 188 I N 1.680 122.296 120.570 0.076 0.000 2.286 188 I HA -0.106 4.064 4.170 0.000 0.000 0.245 188 I C 2.044 178.254 176.117 0.155 0.000 1.104 188 I CA 1.101 62.481 61.300 0.132 0.000 1.397 188 I CB -1.114 36.976 38.000 0.151 0.000 1.072 188 I HN 0.180 nan 8.210 nan 0.000 0.417 189 S N 0.982 116.788 115.700 0.176 0.000 2.419 189 S HA -0.185 4.285 4.470 0.000 0.000 0.235 189 S C 1.654 176.326 174.600 0.119 0.000 1.019 189 S CA 1.279 59.595 58.200 0.194 0.000 0.982 189 S CB -0.423 62.926 63.200 0.248 0.000 0.789 189 S HN 0.458 nan 8.310 nan 0.000 0.490 190 N N 0.370 119.124 118.700 0.091 0.000 2.461 190 N HA 0.196 4.936 4.740 0.000 0.000 0.188 190 N C -0.261 175.284 175.510 0.058 0.000 1.134 190 N CA -0.008 53.080 53.050 0.064 0.000 0.878 190 N CB -0.118 38.397 38.487 0.047 0.000 0.972 190 N HN 0.327 nan 8.380 nan 0.000 0.456 191 L N 1.082 122.348 121.223 0.071 0.000 2.490 191 L HA 0.054 4.394 4.340 0.000 0.000 0.274 191 L C -1.157 175.736 176.870 0.039 0.000 1.201 191 L CA -1.205 53.671 54.840 0.060 0.000 0.869 191 L CB 0.515 42.619 42.059 0.074 0.000 1.123 191 L HN 0.034 nan 8.230 nan 0.000 0.484 192 P HA -0.189 nan 4.420 nan 0.000 0.214 192 P C 1.575 178.877 177.300 0.003 0.000 1.163 192 P CA 1.755 64.862 63.100 0.011 0.000 0.889 192 P CB -0.105 31.599 31.700 0.005 0.000 0.790 193 T N -2.371 112.178 114.554 -0.008 0.000 2.720 193 T HA -0.136 4.214 4.350 0.000 0.000 0.268 193 T C 1.845 176.535 174.700 -0.016 0.000 1.037 193 T CA 1.699 63.784 62.100 -0.025 0.000 1.144 193 T CB -1.643 67.193 68.868 -0.052 0.000 0.864 193 T HN -0.108 nan 8.240 nan 0.000 0.444 194 V N 2.961 122.874 119.914 -0.003 0.000 2.427 194 V HA -0.139 3.981 4.120 0.000 0.000 0.248 194 V C 2.682 178.790 176.094 0.023 0.000 1.051 194 V CA 2.002 64.305 62.300 0.006 0.000 1.048 194 V CB -0.771 31.089 31.823 0.062 0.000 0.666 194 V HN 0.721 nan 8.190 nan 0.000 0.456 195 K N 1.373 121.788 120.400 0.025 0.000 2.155 195 K HA -0.152 4.168 4.320 0.000 0.000 0.203 195 K C 2.065 178.662 176.600 -0.006 0.000 1.052 195 K CA 1.600 57.897 56.287 0.015 0.000 0.948 195 K CB -0.372 32.142 32.500 0.023 0.000 0.728 195 K HN 0.317 nan 8.250 nan 0.000 0.448 196 K N 0.215 120.616 120.400 0.001 0.000 2.063 196 K HA -0.190 4.130 4.320 0.000 0.000 0.208 196 K C 1.881 178.477 176.600 -0.008 0.000 1.048 196 K CA 1.564 57.846 56.287 -0.008 0.000 0.928 196 K CB -0.269 32.228 32.500 -0.004 0.000 0.713 196 K HN 0.255 nan 8.250 nan 0.000 0.442 197 F N 1.326 121.169 119.950 -0.178 0.000 2.216 197 F HA -0.071 4.456 4.527 0.000 0.000 0.300 197 F C 1.403 177.034 175.800 -0.282 0.000 1.085 197 F CA 1.143 58.990 58.000 -0.255 0.000 1.326 197 F CB 0.069 38.847 39.000 -0.369 0.000 1.027 197 F HN -0.022 nan 8.300 nan 0.000 0.497 198 L N -0.368 120.702 121.223 -0.254 0.000 2.554 198 L HA 0.043 4.383 4.340 0.000 0.000 0.226 198 L C 0.903 177.645 176.870 -0.213 0.000 1.137 198 L CA 0.150 54.800 54.840 -0.317 0.000 0.863 198 L CB -0.612 41.331 42.059 -0.193 0.000 0.985 198 L HN 0.030 nan 8.230 nan 0.000 0.451 199 Q N 0.386 120.089 119.800 -0.162 0.000 2.354 199 Q HA 0.215 4.555 4.340 0.000 0.000 0.244 199 Q C -2.019 173.903 176.000 -0.129 0.000 0.969 199 Q CA -1.923 53.814 55.803 -0.110 0.000 0.885 199 Q CB 0.600 29.295 28.738 -0.071 0.000 1.241 199 Q HN -0.068 nan 8.270 nan 0.000 0.461 200 P HA -0.001 nan 4.420 nan 0.000 0.269 200 P C 0.144 177.394 177.300 -0.083 0.000 1.217 200 P CA 0.535 63.584 63.100 -0.085 0.000 0.783 200 P CB 0.343 32.011 31.700 -0.054 0.000 0.898 201 G N -0.138 108.617 108.800 -0.075 0.000 2.148 201 G HA2 -0.222 3.738 3.960 0.000 0.000 0.254 201 G HA3 -0.222 3.738 3.960 0.000 0.000 0.254 201 G C 0.345 175.197 174.900 -0.079 0.000 0.981 201 G CA 0.419 45.481 45.100 -0.063 0.000 0.670 201 G HN 0.883 nan 8.290 nan 0.000 0.528 202 S N -0.592 115.032 115.700 -0.127 0.000 2.693 202 S HA 0.722 5.192 4.470 0.000 0.000 0.276 202 S C -0.832 173.714 174.600 -0.090 0.000 1.192 202 S CA -0.590 57.528 58.200 -0.136 0.000 0.994 202 S CB 1.975 65.011 63.200 -0.273 0.000 1.012 202 S HN -0.059 nan 8.310 nan 0.000 0.550 203 P HA 0.046 nan 4.420 nan 0.000 0.231 203 P C 0.316 177.690 177.300 0.124 0.000 1.158 203 P CA 0.348 63.546 63.100 0.163 0.000 0.763 203 P CB -0.032 31.889 31.700 0.368 0.000 0.805 204 R N 1.447 121.816 120.500 -0.218 0.000 2.640 204 R HA 0.050 4.390 4.340 0.000 0.000 0.270 204 R C 0.059 176.309 176.300 -0.082 0.000 1.024 204 R CA 0.387 56.292 56.100 -0.326 0.000 1.085 204 R CB 0.300 29.984 30.300 -1.026 0.000 0.963 204 R HN -0.104 nan 8.270 nan 0.000 0.426 205 K N 5.247 125.677 120.400 0.051 0.000 2.156 205 K HA 0.423 4.743 4.320 0.000 0.000 0.254 205 K C -2.294 174.341 176.600 0.059 0.000 0.950 205 K CA -1.964 54.365 56.287 0.070 0.000 0.849 205 K CB 1.684 34.263 32.500 0.130 0.000 1.100 205 K HN 0.554 nan 8.250 nan 0.000 0.434 206 P HA 0.241 nan 4.420 nan 0.000 0.276 206 P C -2.502 174.811 177.300 0.023 0.000 1.252 206 P CA -1.396 61.719 63.100 0.026 0.000 0.802 206 P CB -0.360 31.343 31.700 0.005 0.000 1.035 207 P HA 0.114 nan 4.420 nan 0.000 0.269 207 P C 0.283 177.573 177.300 -0.016 0.000 1.215 207 P CA 0.021 63.115 63.100 -0.010 0.000 0.780 207 P CB 0.489 32.190 31.700 0.002 0.000 0.898 208 M N 2.371 121.953 119.600 -0.031 0.000 2.249 208 M HA 0.012 4.492 4.480 0.000 0.000 0.340 208 M C 0.282 176.566 176.300 -0.026 0.000 1.166 208 M CA 1.247 56.528 55.300 -0.032 0.000 1.115 208 M CB -0.074 32.500 32.600 -0.043 0.000 1.606 208 M HN 0.516 nan 8.290 nan 0.000 0.448 209 D N 0.000 120.384 120.400 -0.027 0.000 6.856 209 D HA 0.000 4.640 4.640 0.000 0.000 0.175 209 D CA 0.000 53.987 54.000 -0.022 0.000 0.868 209 D CB 0.000 40.791 40.800 -0.016 0.000 0.688 209 D HN 0.000 nan 8.370 nan 0.000 0.683