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 2b4d_1_B DATA FIRST_RESID 2 DATA SEQUENCE AKFVIRPATA ADCSDILRLI KELAXYEYXE EQVILTEKDL LEDGFGEHPF DATA SEQUENCE YHCLVAEVPK EHWTPEGHSI VGFAXYYFTY DPWIGKLLYL EDFFVXSDYR DATA SEQUENCE GFGIGSEILK NLSQVAXRCR CSSXHFLVAE WNEPSINFYK RRGASDLSSE DATA SEQUENCE EGWRLFKIDK EYLLKXATEE 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 0.000 177.492 177.584 -0.153 0.000 1.274 2 A CA 0.000 51.877 52.037 -0.267 0.000 0.836 2 A CB 0.000 18.794 19.000 -0.343 0.000 0.831 3 K N 2.023 122.341 120.400 -0.137 0.000 2.229 3 K HA 0.419 4.739 4.320 0.000 0.000 0.247 3 K C -0.521 175.976 176.600 -0.171 0.000 1.117 3 K CA -0.662 55.474 56.287 -0.252 0.000 1.036 3 K CB -0.704 31.708 32.500 -0.148 0.000 1.654 3 K HN 0.422 nan 8.250 nan 0.000 0.405 4 F N 1.012 120.985 119.950 0.039 0.000 2.406 4 F HA 0.519 5.046 4.527 0.000 0.000 0.327 4 F C 0.004 175.839 175.800 0.059 0.000 1.153 4 F CA -1.205 56.832 58.000 0.062 0.000 1.218 4 F CB 0.379 39.420 39.000 0.068 0.000 1.215 4 F HN -0.053 nan 8.300 nan 0.000 0.570 5 V N 3.280 123.393 119.914 0.332 0.000 2.789 5 V HA 0.654 4.774 4.120 0.000 0.000 0.311 5 V C -1.169 175.071 176.094 0.243 0.000 1.073 5 V CA -0.887 61.553 62.300 0.233 0.000 0.921 5 V CB 1.850 33.751 31.823 0.130 0.000 1.009 5 V HN 0.769 nan 8.190 nan 0.000 0.426 6 I N 7.447 128.148 120.570 0.219 0.000 2.441 6 I HA 0.821 4.991 4.170 0.000 0.000 0.295 6 I C -0.153 176.048 176.117 0.140 0.000 0.994 6 I CA -0.116 61.288 61.300 0.173 0.000 1.144 6 I CB 1.615 39.721 38.000 0.177 0.000 1.314 6 I HN 0.822 nan 8.210 nan 0.000 0.445 7 R N 5.552 126.133 120.500 0.134 0.000 2.728 7 R HA 0.615 4.955 4.340 0.000 0.000 0.274 7 R C -3.393 172.996 176.300 0.149 0.000 1.030 7 R CA -2.108 54.068 56.100 0.128 0.000 0.876 7 R CB 0.280 30.645 30.300 0.109 0.000 1.259 7 R HN 0.111 nan 8.270 nan 0.000 0.468 8 P HA 0.224 nan 4.420 nan 0.000 0.269 8 P C -0.656 176.761 177.300 0.196 0.000 1.215 8 P CA 0.137 63.352 63.100 0.191 0.000 0.780 8 P CB 0.523 32.331 31.700 0.181 0.000 0.898 9 A N 1.546 124.517 122.820 0.252 0.000 2.271 9 A HA 0.610 4.931 4.320 0.000 0.000 0.288 9 A C 0.210 177.977 177.584 0.305 0.000 1.094 9 A CA 0.072 52.268 52.037 0.265 0.000 0.828 9 A CB 0.291 19.496 19.000 0.342 0.000 1.091 9 A HN 0.485 nan 8.150 nan 0.000 0.493 10 T N -1.443 113.181 114.554 0.118 0.000 2.916 10 T HA 0.514 4.864 4.350 0.000 0.000 0.292 10 T C 1.224 175.569 174.700 -0.592 0.000 1.064 10 T CA 0.269 62.297 62.100 -0.121 0.000 1.011 10 T CB 1.336 70.152 68.868 -0.086 0.000 1.152 10 T HN 1.329 nan 8.240 nan 0.000 0.510 11 A N 1.563 123.767 122.820 -1.026 0.000 1.997 11 A HA 0.040 4.360 4.320 0.000 0.000 0.221 11 A C 2.332 179.654 177.584 -0.437 0.000 1.172 11 A CA 2.394 53.808 52.037 -1.038 0.000 0.645 11 A CB -1.177 17.439 19.000 -0.640 0.000 0.813 11 A HN 1.109 nan 8.150 nan 0.000 0.454 12 A N -0.932 121.723 122.820 -0.274 0.000 2.209 12 A HA -0.021 4.299 4.320 0.000 0.000 0.212 12 A C 1.430 178.947 177.584 -0.112 0.000 1.158 12 A CA 1.314 53.263 52.037 -0.148 0.000 0.742 12 A CB -0.276 18.664 19.000 -0.099 0.000 0.790 12 A HN 0.457 nan 8.150 nan 0.000 0.472 13 D N -0.979 119.352 120.400 -0.115 0.000 2.348 13 D HA -0.016 4.624 4.640 0.000 0.000 0.211 13 D C 1.672 177.950 176.300 -0.036 0.000 0.998 13 D CA 0.403 54.372 54.000 -0.051 0.000 0.873 13 D CB -0.311 40.499 40.800 0.017 0.000 0.925 13 D HN 0.416 nan 8.370 nan 0.000 0.524 14 C N 0.491 119.774 119.300 -0.027 0.000 2.385 14 C HA -0.196 4.264 4.460 0.000 0.000 0.275 14 C C 3.009 177.973 174.990 -0.042 0.000 1.199 14 C CA 1.481 60.510 59.018 0.018 0.000 1.782 14 C CB -0.981 26.780 27.740 0.035 0.000 2.068 14 C HN 0.353 nan 8.230 nan 0.000 0.471 15 S N 0.100 115.762 115.700 -0.063 0.000 2.368 15 S HA -0.186 4.284 4.470 0.000 0.000 0.225 15 S C 1.601 176.113 174.600 -0.146 0.000 1.030 15 S CA 1.894 60.044 58.200 -0.083 0.000 0.999 15 S CB -0.457 62.707 63.200 -0.060 0.000 0.844 15 S HN 0.611 nan 8.310 nan 0.000 0.459 16 D N 0.584 120.884 120.400 -0.166 0.000 2.183 16 D HA 0.006 4.646 4.640 0.000 0.000 0.203 16 D C 1.951 178.073 176.300 -0.296 0.000 0.969 16 D CA 1.052 54.903 54.000 -0.249 0.000 0.842 16 D CB -0.108 40.564 40.800 -0.212 0.000 0.957 16 D HN 0.454 nan 8.370 nan 0.000 0.484 17 I N 0.733 121.149 120.570 -0.256 0.000 2.202 17 I HA -0.251 3.920 4.170 0.000 0.000 0.242 17 I C 2.445 178.293 176.117 -0.449 0.000 1.091 17 I CA 0.507 61.569 61.300 -0.398 0.000 1.368 17 I CB -0.059 37.843 38.000 -0.164 0.000 1.058 17 I HN -0.006 nan 8.210 nan 0.000 0.410 18 L N 1.115 122.185 121.223 -0.256 0.000 2.012 18 L HA -0.229 4.111 4.340 0.000 0.000 0.210 18 L C 2.676 179.395 176.870 -0.251 0.000 1.073 18 L CA 1.817 56.530 54.840 -0.212 0.000 0.748 18 L CB -0.698 41.288 42.059 -0.121 0.000 0.891 18 L HN 0.121 nan 8.230 nan 0.000 0.431 19 R N -1.142 119.205 120.500 -0.255 0.000 2.091 19 R HA -0.187 4.153 4.340 0.000 0.000 0.238 19 R C 2.083 178.201 176.300 -0.303 0.000 1.136 19 R CA 1.697 57.647 56.100 -0.251 0.000 0.959 19 R CB -0.263 29.868 30.300 -0.281 0.000 0.856 19 R HN 0.326 nan 8.270 nan 0.000 0.437 20 L N 0.906 121.883 121.223 -0.410 0.000 2.109 20 L HA -0.039 4.301 4.340 0.000 0.000 0.207 20 L C 2.220 178.776 176.870 -0.523 0.000 1.086 20 L CA 1.341 55.908 54.840 -0.454 0.000 0.760 20 L CB -0.603 41.122 42.059 -0.557 0.000 0.910 20 L HN 0.259 nan 8.230 nan 0.000 0.437 21 I N -0.649 119.598 120.570 -0.539 0.000 2.264 21 I HA -0.354 3.816 4.170 0.000 0.000 0.248 21 I C 2.293 178.275 176.117 -0.226 0.000 1.111 21 I CA 1.257 62.398 61.300 -0.265 0.000 1.382 21 I CB -0.206 37.671 38.000 -0.204 0.000 1.060 21 I HN 0.262 nan 8.210 nan 0.000 0.418 22 K N 0.349 120.607 120.400 -0.238 0.000 2.097 22 K HA -0.150 4.170 4.320 0.000 0.000 0.205 22 K C 1.986 178.446 176.600 -0.233 0.000 1.050 22 K CA 1.105 57.281 56.287 -0.186 0.000 0.938 22 K CB -0.067 32.346 32.500 -0.145 0.000 0.718 22 K HN 0.348 nan 8.250 nan 0.000 0.442 23 E N 0.657 120.647 120.200 -0.351 0.000 2.106 23 E HA -0.169 4.181 4.350 0.000 0.000 0.192 23 E C 1.953 178.163 176.600 -0.649 0.000 0.984 23 E CA 0.655 56.795 56.400 -0.434 0.000 0.806 23 E CB 0.016 29.432 29.700 -0.474 0.000 0.750 23 E HN 0.095 nan 8.360 nan 0.000 0.458 24 L N 1.242 121.948 121.223 -0.861 0.000 2.056 24 L HA 0.002 4.342 4.340 0.000 0.000 0.207 24 L C 1.127 177.895 176.870 -0.171 0.000 1.078 24 L CA 1.230 55.707 54.840 -0.605 0.000 0.749 24 L CB -0.733 41.133 42.059 -0.323 0.000 0.901 24 L HN -0.084 nan 8.230 nan 0.000 0.433 28 E N 1.177 121.309 120.200 -0.113 0.000 2.474 28 E HA 0.165 4.516 4.350 0.000 0.000 0.195 28 E C -0.710 175.919 176.600 0.049 0.000 1.039 28 E CA 0.491 56.904 56.400 0.021 0.000 0.881 28 E CB 0.034 29.830 29.700 0.159 0.000 0.970 28 E HN 0.502 nan 8.360 nan 0.000 0.486 32 E N 1.402 121.607 120.200 0.009 0.000 2.209 32 E HA -0.173 4.177 4.350 0.000 0.000 0.196 32 E C 1.673 178.277 176.600 0.007 0.000 0.993 32 E CA 1.652 58.057 56.400 0.008 0.000 0.819 32 E CB 0.043 29.752 29.700 0.015 0.000 0.745 32 E HN 0.405 nan 8.360 nan 0.000 0.477 33 Q N -0.045 119.762 119.800 0.013 0.000 2.403 33 Q HA 0.089 4.429 4.340 0.000 0.000 0.203 33 Q C -0.256 175.745 176.000 0.003 0.000 0.932 33 Q CA -0.280 55.530 55.803 0.012 0.000 0.945 33 Q CB 0.947 29.700 28.738 0.024 0.000 1.045 33 Q HN 0.078 nan 8.270 nan 0.000 0.511 34 V N 2.316 122.226 119.914 -0.006 0.000 2.493 34 V HA -0.082 4.039 4.120 0.000 0.000 0.292 34 V C 0.888 176.973 176.094 -0.016 0.000 1.016 34 V CA 0.643 62.933 62.300 -0.017 0.000 1.097 34 V CB 0.291 32.095 31.823 -0.032 0.000 0.947 34 V HN 0.316 nan 8.190 nan 0.000 0.479 35 I N 3.100 123.661 120.570 -0.015 0.000 4.082 35 I HA 0.334 4.504 4.170 0.000 0.000 0.337 35 I C 0.256 176.365 176.117 -0.013 0.000 1.352 35 I CA 0.172 61.464 61.300 -0.014 0.000 1.097 35 I CB 0.086 38.078 38.000 -0.013 0.000 1.048 35 I HN 0.388 nan 8.210 nan 0.000 0.393 36 L N 2.844 124.056 121.223 -0.017 0.000 2.349 36 L HA 0.581 4.921 4.340 0.000 0.000 0.275 36 L C 0.486 177.351 176.870 -0.009 0.000 1.115 36 L CA 0.377 55.212 54.840 -0.008 0.000 0.820 36 L CB 0.711 42.758 42.059 -0.021 0.000 1.135 36 L HN 0.522 nan 8.230 nan 0.000 0.445 37 T N -0.204 114.354 114.554 0.007 0.000 2.942 37 T HA 0.405 4.755 4.350 0.000 0.000 0.289 37 T C 0.770 175.481 174.700 0.020 0.000 1.044 37 T CA -0.644 61.459 62.100 0.005 0.000 1.023 37 T CB 1.063 69.935 68.868 0.007 0.000 1.123 37 T HN 0.667 nan 8.240 nan 0.000 0.512 38 E N 0.176 120.383 120.200 0.012 0.000 2.160 38 E HA -0.157 4.193 4.350 0.000 0.000 0.195 38 E C 1.938 178.568 176.600 0.050 0.000 0.991 38 E CA 0.955 57.370 56.400 0.025 0.000 0.810 38 E CB 0.030 29.734 29.700 0.006 0.000 0.742 38 E HN 0.490 nan 8.360 nan 0.000 0.466 39 K N 0.999 121.422 120.400 0.039 0.000 2.001 39 K HA -0.187 4.133 4.320 0.000 0.000 0.214 39 K C 1.705 178.346 176.600 0.069 0.000 1.050 39 K CA 1.371 57.685 56.287 0.045 0.000 0.934 39 K CB -0.456 32.063 32.500 0.030 0.000 0.718 39 K HN 0.207 nan 8.250 nan 0.000 0.443 40 D N 1.127 121.568 120.400 0.068 0.000 2.116 40 D HA -0.169 4.471 4.640 0.000 0.000 0.193 40 D C 2.218 178.607 176.300 0.149 0.000 0.998 40 D CA 0.958 55.012 54.000 0.090 0.000 0.836 40 D CB -0.317 40.530 40.800 0.077 0.000 0.951 40 D HN 0.126 nan 8.370 nan 0.000 0.449 41 L N 0.226 121.556 121.223 0.178 0.000 2.012 41 L HA -0.197 4.143 4.340 0.000 0.000 0.210 41 L C 2.473 179.539 176.870 0.326 0.000 1.073 41 L CA 0.599 55.607 54.840 0.280 0.000 0.748 41 L CB -0.315 41.879 42.059 0.226 0.000 0.891 41 L HN 0.085 nan 8.230 nan 0.000 0.431 42 L N -0.095 121.293 121.223 0.275 0.000 1.994 42 L HA -0.207 4.133 4.340 0.000 0.000 0.208 42 L C 2.349 179.379 176.870 0.266 0.000 1.071 42 L CA 1.764 56.795 54.840 0.318 0.000 0.745 42 L CB -0.791 41.346 42.059 0.130 0.000 0.892 42 L HN 0.256 nan 8.230 nan 0.000 0.431 43 E N -0.345 119.941 120.200 0.143 0.000 2.007 43 E HA -0.255 4.096 4.350 0.000 0.000 0.203 43 E C 1.839 178.461 176.600 0.036 0.000 1.020 43 E CA 1.696 58.148 56.400 0.087 0.000 0.845 43 E CB -0.355 29.384 29.700 0.065 0.000 0.779 43 E HN 0.526 nan 8.360 nan 0.000 0.466 44 D N -0.311 120.085 120.400 -0.007 0.000 2.178 44 D HA -0.100 4.540 4.640 0.000 0.000 0.201 44 D C 1.896 177.864 176.300 -0.554 0.000 0.980 44 D CA 1.263 55.156 54.000 -0.177 0.000 0.842 44 D CB -0.352 40.361 40.800 -0.146 0.000 0.948 44 D HN 0.304 nan 8.370 nan 0.000 0.472 45 G N -0.481 108.042 108.800 -0.462 0.000 2.426 45 G HA2 -0.037 3.923 3.960 0.000 0.000 0.214 45 G HA3 -0.037 3.923 3.960 0.000 0.000 0.214 45 G C 0.225 174.544 174.900 -0.968 0.000 1.156 45 G CA 0.052 44.644 45.100 -0.847 0.000 0.802 45 G HN 0.160 nan 8.290 nan 0.000 0.534 46 F N 0.025 119.937 119.950 -0.062 0.000 2.872 46 F HA 0.569 5.097 4.527 0.001 0.000 0.365 46 F C 0.608 176.401 175.800 -0.011 0.000 1.296 46 F CA -1.346 56.642 58.000 -0.021 0.000 1.199 46 F CB 1.297 40.304 39.000 0.012 0.000 1.687 46 F HN -0.011 nan 8.300 nan 0.000 0.604 47 G N 0.007 108.870 108.800 0.105 0.000 4.110 47 G HA2 0.399 4.359 3.960 0.000 0.000 0.292 47 G HA3 0.399 4.359 3.960 0.000 0.000 0.292 47 G C -0.402 174.547 174.900 0.081 0.000 1.020 47 G CA -0.343 44.807 45.100 0.084 0.000 0.808 47 G HN 0.227 nan 8.290 nan 0.000 0.474 48 E N 0.849 121.122 120.200 0.122 0.000 7.400 48 E HA -0.139 4.211 4.350 0.000 0.000 0.205 48 E C -0.555 176.271 176.600 0.377 0.000 0.921 48 E CA 0.200 56.757 56.400 0.262 0.000 1.648 48 E CB -1.790 28.043 29.700 0.221 0.000 0.902 48 E HN 0.761 nan 8.360 nan 0.000 0.268 49 H N -2.012 117.042 119.070 -0.027 0.000 2.827 49 H HA -0.115 4.441 4.556 0.000 0.000 0.330 49 H C -1.779 173.465 175.328 -0.140 0.000 1.236 49 H CA 1.065 57.084 56.048 -0.050 0.000 1.165 49 H CB -1.589 28.137 29.762 -0.060 0.000 1.532 49 H HN 0.395 nan 8.280 nan 0.000 0.434 50 P HA -0.034 nan 4.420 nan 0.000 0.273 50 P C 0.837 177.914 177.300 -0.372 0.000 1.258 50 P CA -0.133 62.799 63.100 -0.280 0.000 0.802 50 P CB 0.631 32.086 31.700 -0.409 0.000 1.040 51 F N -1.109 118.552 119.950 -0.482 0.000 2.473 51 F HA 0.085 4.613 4.527 0.000 0.000 0.294 51 F C 0.950 176.545 175.800 -0.342 0.000 1.103 51 F CA 0.914 58.684 58.000 -0.383 0.000 1.442 51 F CB -0.100 38.683 39.000 -0.361 0.000 1.097 51 F HN 0.300 nan 8.300 nan 0.000 0.547 52 Y N -3.354 116.814 120.300 -0.221 0.000 2.705 52 Y HA 0.600 5.150 4.550 0.000 0.000 0.332 52 Y C -1.113 174.239 175.900 -0.913 0.000 1.221 52 Y CA -2.234 55.633 58.100 -0.387 0.000 1.059 52 Y CB 0.593 39.027 38.460 -0.044 0.000 1.298 52 Y HN -0.230 nan 8.280 nan 0.000 0.459 53 H N -0.157 118.782 119.070 -0.218 0.000 2.600 53 H HA 0.678 5.234 4.556 0.000 0.000 0.357 53 H C -1.244 173.847 175.328 -0.395 0.000 1.106 53 H CA -0.898 54.847 56.048 -0.505 0.000 1.193 53 H CB 2.052 31.158 29.762 -1.094 0.000 1.594 53 H HN 0.871 nan 8.280 nan 0.000 0.526 54 C N 3.223 122.517 119.300 -0.010 0.000 2.529 54 C HA 0.650 5.110 4.460 0.000 0.000 0.329 54 C C 0.053 175.187 174.990 0.240 0.000 1.194 54 C CA -0.698 58.413 59.018 0.156 0.000 1.779 54 C CB 1.135 29.018 27.740 0.238 0.000 2.322 54 C HN 0.566 nan 8.230 nan 0.000 0.500 55 L N 2.602 123.991 121.223 0.277 0.000 2.370 55 L HA 0.896 5.236 4.340 0.000 0.000 0.266 55 L C -0.399 176.622 176.870 0.251 0.000 1.002 55 L CA -0.572 54.420 54.840 0.253 0.000 0.818 55 L CB 1.677 43.879 42.059 0.238 0.000 1.325 55 L HN 0.590 nan 8.230 nan 0.000 0.418 56 V N -0.877 119.156 119.914 0.199 0.000 2.962 56 V HA 0.975 5.095 4.120 0.000 0.000 0.313 56 V C -0.534 175.628 176.094 0.114 0.000 1.099 56 V CA -0.700 61.698 62.300 0.163 0.000 0.971 56 V CB 1.828 33.721 31.823 0.117 0.000 1.028 56 V HN 0.836 nan 8.190 nan 0.000 0.430 57 A N 2.352 125.213 122.820 0.068 0.000 2.304 57 A HA 0.805 5.125 4.320 0.000 0.000 0.314 57 A C -0.357 177.240 177.584 0.022 0.000 1.187 57 A CA -0.550 51.519 52.037 0.053 0.000 0.810 57 A CB 0.671 19.660 19.000 -0.019 0.000 1.183 57 A HN 0.951 nan 8.150 nan 0.000 0.487 58 E N 0.988 121.233 120.200 0.075 0.000 2.191 58 E HA 0.531 4.882 4.350 0.000 0.000 0.274 58 E C -0.329 176.364 176.600 0.154 0.000 0.948 58 E CA -0.774 55.659 56.400 0.055 0.000 0.802 58 E CB 2.198 31.931 29.700 0.055 0.000 1.137 58 E HN 0.599 nan 8.360 nan 0.000 0.397 59 V N 0.098 120.111 119.914 0.166 0.000 2.975 59 V HA 0.629 4.749 4.120 0.000 0.000 0.318 59 V C -2.319 174.068 176.094 0.490 0.000 1.077 59 V CA -2.382 60.106 62.300 0.314 0.000 1.000 59 V CB 1.148 33.184 31.823 0.354 0.000 1.066 59 V HN 0.577 nan 8.190 nan 0.000 0.452 60 P HA 0.321 nan 4.420 nan 0.000 0.276 60 P C -0.090 177.333 177.300 0.205 0.000 1.252 60 P CA -0.407 62.911 63.100 0.364 0.000 0.802 60 P CB 1.273 33.090 31.700 0.195 0.000 1.035 61 K N 1.025 121.212 120.400 -0.355 0.000 2.052 61 K HA -0.233 4.087 4.320 0.000 0.000 0.215 61 K C 1.863 178.127 176.600 -0.560 0.000 1.053 61 K CA 2.153 57.749 56.287 -1.151 0.000 0.934 61 K CB -0.838 31.173 32.500 -0.815 0.000 0.717 61 K HN 0.480 nan 8.250 nan 0.000 0.450 62 E N -0.872 119.194 120.200 -0.223 0.000 2.333 62 E HA -0.171 4.179 4.350 0.000 0.000 0.200 62 E C 0.814 177.260 176.600 -0.257 0.000 1.010 62 E CA 1.339 57.622 56.400 -0.195 0.000 0.841 62 E CB -0.112 29.504 29.700 -0.139 0.000 0.757 62 E HN 0.499 nan 8.360 nan 0.000 0.508 63 H N -2.653 116.496 119.070 0.133 0.000 2.923 63 H HA 0.138 4.694 4.556 0.000 0.000 0.268 63 H C -0.445 175.197 175.328 0.523 0.000 1.148 63 H CA -0.783 55.451 56.048 0.310 0.000 1.146 63 H CB 0.141 30.120 29.762 0.361 0.000 1.607 63 H HN 0.018 nan 8.280 nan 0.000 0.566 64 W N 2.525 123.962 121.300 0.228 0.000 2.186 64 W HA 0.026 4.686 4.660 0.000 0.000 0.355 64 W C 1.110 177.756 176.519 0.212 0.000 1.293 64 W CA -0.218 57.232 57.345 0.175 0.000 1.316 64 W CB -0.034 29.479 29.460 0.089 0.000 1.212 64 W HN 0.052 nan 8.180 nan 0.000 0.610 65 T N -0.614 114.171 114.554 0.385 0.000 2.898 65 T HA 0.129 4.479 4.350 0.000 0.000 0.301 65 T C -1.632 173.197 174.700 0.215 0.000 1.049 65 T CA -1.189 61.102 62.100 0.318 0.000 1.095 65 T CB 1.062 70.087 68.868 0.261 0.000 0.976 65 T HN 0.103 nan 8.240 nan 0.000 0.539 66 P HA -0.149 nan 4.420 nan 0.000 0.218 66 P C 1.243 178.582 177.300 0.065 0.000 1.146 66 P CA 1.011 64.177 63.100 0.109 0.000 0.820 66 P CB 0.029 31.786 31.700 0.096 0.000 0.778 67 E N -1.451 118.774 120.200 0.041 0.000 2.476 67 E HA 0.137 4.487 4.350 0.000 0.000 0.191 67 E C 1.217 177.658 176.600 -0.266 0.000 1.064 67 E CA 0.665 57.012 56.400 -0.089 0.000 0.866 67 E CB -0.895 28.770 29.700 -0.058 0.000 0.952 67 E HN 0.211 nan 8.360 nan 0.000 0.492 68 G N 1.510 110.260 108.800 -0.083 0.000 2.147 68 G HA2 -0.272 3.688 3.960 0.000 0.000 0.244 68 G HA3 -0.272 3.688 3.960 0.000 0.000 0.244 68 G C -0.367 174.446 174.900 -0.144 0.000 1.005 68 G CA 0.371 45.481 45.100 0.016 0.000 0.713 68 G HN 0.545 nan 8.290 nan 0.000 0.515 69 H N -0.099 118.950 119.070 -0.036 0.000 2.481 69 H HA 0.532 5.088 4.556 0.000 0.000 0.339 69 H C 1.612 176.614 175.328 -0.544 0.000 1.131 69 H CA 0.058 55.943 56.048 -0.272 0.000 1.301 69 H CB 1.545 31.200 29.762 -0.179 0.000 1.476 69 H HN 0.231 nan 8.280 nan 0.000 0.529 70 S N 1.580 116.833 115.700 -0.745 0.000 2.475 70 S HA 0.062 4.532 4.470 0.000 0.000 0.224 70 S C 0.583 174.960 174.600 -0.370 0.000 1.042 70 S CA -0.085 57.574 58.200 -0.901 0.000 0.935 70 S CB 0.145 62.675 63.200 -1.116 0.000 0.801 70 S HN 0.288 nan 8.310 nan 0.000 0.509 71 I N 2.428 122.832 120.570 -0.277 0.000 2.436 71 I HA 0.198 4.368 4.170 0.000 0.000 0.289 71 I C 0.721 176.706 176.117 -0.221 0.000 1.083 71 I CA 0.016 61.204 61.300 -0.188 0.000 1.372 71 I CB 1.109 39.018 38.000 -0.151 0.000 1.408 71 I HN 0.002 nan 8.210 nan 0.000 0.516 72 V N 5.421 125.182 119.914 -0.255 0.000 3.477 72 V HA 0.576 4.696 4.120 0.000 0.000 0.297 72 V C 0.686 176.633 176.094 -0.245 0.000 1.433 72 V CA 0.654 62.724 62.300 -0.383 0.000 1.052 72 V CB 0.227 31.560 31.823 -0.817 0.000 0.895 72 V HN 0.924 nan 8.190 nan 0.000 0.438 73 G N 0.113 108.847 108.800 -0.109 0.000 2.576 73 G HA2 0.569 4.529 3.960 0.000 0.000 0.290 73 G HA3 0.569 4.529 3.960 0.000 0.000 0.290 73 G C -1.657 173.363 174.900 0.200 0.000 1.442 73 G CA -0.175 44.913 45.100 -0.020 0.000 0.792 73 G HN 0.294 nan 8.290 nan 0.000 0.491 74 F N -1.379 118.544 119.950 -0.044 0.000 2.773 74 F HA 0.939 5.467 4.527 0.000 0.000 0.314 74 F C -0.580 175.301 175.800 0.135 0.000 1.160 74 F CA -1.090 56.938 58.000 0.046 0.000 0.920 74 F CB 0.995 40.022 39.000 0.046 0.000 1.323 74 F HN 1.392 nan 8.300 nan 0.000 0.457 78 Y N -0.928 119.484 120.300 0.186 0.000 2.764 78 Y HA 0.842 5.393 4.550 0.000 0.000 0.331 78 Y C -2.081 173.756 175.900 -0.104 0.000 1.280 78 Y CA -2.760 55.361 58.100 0.034 0.000 1.065 78 Y CB 0.844 39.386 38.460 0.137 0.000 1.319 78 Y HN 0.530 nan 8.280 nan 0.000 0.453 79 F N 0.926 121.221 119.950 0.575 0.000 2.450 79 F HA 0.761 5.288 4.527 0.000 0.000 0.332 79 F C 0.581 176.599 175.800 0.364 0.000 1.093 79 F CA -0.293 57.938 58.000 0.384 0.000 1.003 79 F CB 2.213 41.383 39.000 0.283 0.000 1.151 79 F HN 0.758 nan 8.300 nan 0.000 0.474 80 T N -1.399 113.426 114.554 0.452 0.000 2.724 80 T HA 0.627 4.977 4.350 0.000 0.000 0.274 80 T C -1.726 173.162 174.700 0.313 0.000 0.984 80 T CA -0.887 61.402 62.100 0.314 0.000 1.024 80 T CB 1.780 70.776 68.868 0.214 0.000 1.320 80 T HN 0.519 nan 8.240 nan 0.000 0.555 81 Y N -0.402 119.928 120.300 0.049 0.000 2.524 81 Y HA 0.504 5.054 4.550 0.000 0.000 0.347 81 Y C -1.429 174.459 175.900 -0.020 0.000 1.005 81 Y CA -0.795 57.320 58.100 0.026 0.000 1.025 81 Y CB 2.114 40.596 38.460 0.037 0.000 1.275 81 Y HN 0.857 nan 8.280 nan 0.000 0.460 82 D N 6.531 126.764 120.400 -0.278 0.000 2.492 82 D HA 0.252 4.892 4.640 0.000 0.000 0.248 82 D C -2.113 174.142 176.300 -0.076 0.000 1.101 82 D CA -2.127 51.771 54.000 -0.169 0.000 0.840 82 D CB 2.808 43.487 40.800 -0.202 0.000 1.209 82 D HN 0.306 nan 8.370 nan 0.000 0.524 83 P HA -0.125 nan 4.420 nan 0.000 0.221 83 P C 1.265 178.921 177.300 0.593 0.000 1.145 83 P CA 0.867 64.212 63.100 0.408 0.000 0.795 83 P CB 0.215 32.236 31.700 0.536 0.000 0.775 84 W N 0.570 121.847 121.300 -0.039 0.000 2.480 84 W HA 0.118 4.777 4.660 -0.000 0.000 0.299 84 W C 2.202 178.684 176.519 -0.061 0.000 1.187 84 W CA 0.277 57.605 57.345 -0.028 0.000 1.347 84 W CB 0.065 29.523 29.460 -0.004 0.000 1.121 84 W HN -0.132 nan 8.180 nan 0.000 0.533 85 I N -2.543 118.117 120.570 0.149 0.000 4.240 85 I HA 0.510 4.680 4.170 0.000 0.000 0.331 85 I C 0.878 176.904 176.117 -0.151 0.000 1.381 85 I CA 0.564 61.868 61.300 0.005 0.000 1.136 85 I CB -0.097 37.914 38.000 0.017 0.000 1.137 85 I HN 0.064 nan 8.210 nan 0.000 0.411 86 G N 2.675 111.262 108.800 -0.354 0.000 2.499 86 G HA2 -0.270 3.690 3.960 0.000 0.000 0.232 86 G HA3 -0.270 3.690 3.960 0.000 0.000 0.232 86 G C -0.309 174.092 174.900 -0.832 0.000 1.251 86 G CA 0.006 44.606 45.100 -0.832 0.000 0.917 86 G HN 0.511 nan 8.290 nan 0.000 0.580 87 K N 0.570 120.674 120.400 -0.492 0.000 2.472 87 K HA 0.324 4.644 4.320 0.000 0.000 0.280 87 K C 0.211 176.784 176.600 -0.046 0.000 1.028 87 K CA 0.366 56.599 56.287 -0.091 0.000 1.045 87 K CB -0.322 32.223 32.500 0.076 0.000 0.902 87 K HN 0.428 nan 8.250 nan 0.000 0.478 88 L N 4.215 125.462 121.223 0.041 0.000 2.323 88 L HA 0.485 4.826 4.340 0.000 0.000 0.265 88 L C -0.664 176.332 176.870 0.210 0.000 1.012 88 L CA -1.460 53.395 54.840 0.026 0.000 0.820 88 L CB 1.421 43.387 42.059 -0.155 0.000 1.334 88 L HN 0.509 nan 8.230 nan 0.000 0.427 89 L N 1.277 122.582 121.223 0.137 0.000 2.282 89 L HA 0.424 4.765 4.340 0.000 0.000 0.288 89 L C -1.263 175.617 176.870 0.016 0.000 1.033 89 L CA 0.000 54.898 54.840 0.096 0.000 0.807 89 L CB 1.072 43.124 42.059 -0.013 0.000 1.209 89 L HN 0.401 nan 8.230 nan 0.000 0.423 90 Y N 5.479 125.696 120.300 -0.138 0.000 2.328 90 Y HA 0.457 5.007 4.550 0.000 0.000 0.337 90 Y C -0.937 174.780 175.900 -0.305 0.000 0.966 90 Y CA -0.678 57.315 58.100 -0.178 0.000 1.136 90 Y CB 1.368 39.724 38.460 -0.173 0.000 1.170 90 Y HN 0.608 nan 8.280 nan 0.000 0.470 91 L N 6.603 127.487 121.223 -0.564 0.000 2.268 91 L HA 0.197 4.538 4.340 0.000 0.000 0.289 91 L C 0.641 177.293 176.870 -0.364 0.000 1.064 91 L CA 0.014 54.621 54.840 -0.388 0.000 0.824 91 L CB 1.094 42.912 42.059 -0.401 0.000 1.202 91 L HN 0.830 nan 8.230 nan 0.000 0.433 92 E N 2.960 123.059 120.200 -0.168 0.000 2.033 92 E HA -0.001 4.349 4.350 0.000 0.000 0.189 92 E C -0.407 176.202 176.600 0.015 0.000 0.979 92 E CA 1.238 57.666 56.400 0.046 0.000 0.802 92 E CB 0.449 30.214 29.700 0.108 0.000 0.763 92 E HN 0.557 nan 8.360 nan 0.000 0.449 93 D N -1.247 119.111 120.400 -0.069 0.000 2.732 93 D HA 0.264 4.904 4.640 0.000 0.000 0.229 93 D C -1.400 174.750 176.300 -0.251 0.000 1.152 93 D CA -0.510 53.421 54.000 -0.115 0.000 0.854 93 D CB 1.670 42.421 40.800 -0.082 0.000 1.590 93 D HN 0.015 nan 8.370 nan 0.000 0.468 94 F N 2.561 122.267 119.950 -0.406 0.000 2.588 94 F HA 0.609 5.136 4.527 0.000 0.000 0.318 94 F C -2.295 173.350 175.800 -0.258 0.000 1.155 94 F CA -1.095 56.652 58.000 -0.422 0.000 0.967 94 F CB 1.278 40.126 39.000 -0.254 0.000 1.236 94 F HN 0.243 nan 8.300 nan 0.000 0.455 95 F N 6.194 125.700 119.950 -0.739 0.000 2.628 95 F HA 0.776 5.303 4.527 0.000 0.000 0.309 95 F C -2.010 173.506 175.800 -0.474 0.000 1.108 95 F CA -0.563 57.120 58.000 -0.528 0.000 0.971 95 F CB 1.450 40.384 39.000 -0.109 0.000 1.279 95 F HN 0.376 nan 8.300 nan 0.000 0.441 99 D N 0.642 120.991 120.400 -0.085 0.000 2.310 99 D HA 0.027 4.667 4.640 0.000 0.000 0.212 99 D C 0.202 176.156 176.300 -0.577 0.000 0.965 99 D CA 1.028 54.851 54.000 -0.295 0.000 0.879 99 D CB -0.115 40.480 40.800 -0.342 0.000 0.921 99 D HN 0.557 nan 8.370 nan 0.000 0.510 100 Y N 0.178 120.324 120.300 -0.257 0.000 2.720 100 Y HA 0.298 4.848 4.550 0.000 0.000 0.277 100 Y C 0.671 176.222 175.900 -0.582 0.000 1.144 100 Y CA -0.451 57.450 58.100 -0.330 0.000 1.221 100 Y CB 0.097 38.469 38.460 -0.147 0.000 1.163 100 Y HN -0.336 nan 8.280 nan 0.000 0.537 101 R N -0.553 119.599 120.500 -0.580 0.000 2.573 101 R HA 0.556 4.896 4.340 0.000 0.000 0.272 101 R C 1.055 176.926 176.300 -0.713 0.000 1.009 101 R CA 0.082 55.839 56.100 -0.572 0.000 1.059 101 R CB 0.891 30.914 30.300 -0.462 0.000 1.112 101 R HN 0.382 nan 8.270 nan 0.000 0.517 102 G N 0.631 109.165 108.800 -0.442 0.000 2.162 102 G HA2 -0.286 3.674 3.960 0.000 0.000 0.260 102 G HA3 -0.286 3.674 3.960 0.000 0.000 0.260 102 G C 0.367 175.275 174.900 0.013 0.000 0.976 102 G CA 0.116 45.069 45.100 -0.246 0.000 0.655 102 G HN 0.651 nan 8.290 nan 0.000 0.533 103 F N 0.026 119.941 119.950 -0.058 0.000 2.678 103 F HA 0.381 4.908 4.527 0.000 0.000 0.305 103 F C 2.002 177.842 175.800 0.067 0.000 1.090 103 F CA 0.140 58.148 58.000 0.013 0.000 1.272 103 F CB 0.994 40.011 39.000 0.027 0.000 1.060 103 F HN 0.629 nan 8.300 nan 0.000 0.576 104 G N 0.782 109.657 108.800 0.125 0.000 2.163 104 G HA2 -0.262 3.698 3.960 0.000 0.000 0.213 104 G HA3 -0.262 3.698 3.960 0.000 0.000 0.213 104 G C 0.675 175.460 174.900 -0.192 0.000 0.991 104 G CA 0.195 45.362 45.100 0.111 0.000 0.653 104 G HN 0.161 nan 8.290 nan 0.000 0.518 105 I N 1.712 121.959 120.570 -0.538 0.000 2.163 105 I HA 0.105 4.275 4.170 0.000 0.000 0.240 105 I C 2.979 178.887 176.117 -0.348 0.000 1.081 105 I CA 2.218 63.026 61.300 -0.819 0.000 1.353 105 I CB -1.097 36.500 38.000 -0.671 0.000 1.054 105 I HN 0.235 nan 8.210 nan 0.000 0.407 106 G N -0.467 108.160 108.800 -0.289 0.000 2.446 106 G HA2 -0.254 3.706 3.960 0.000 0.000 0.217 106 G HA3 -0.254 3.706 3.960 0.000 0.000 0.217 106 G C 1.821 176.932 174.900 0.352 0.000 1.168 106 G CA 1.176 46.221 45.100 -0.093 0.000 0.771 106 G HN 0.403 nan 8.290 nan 0.000 0.551 107 S N 0.437 116.335 115.700 0.330 0.000 2.374 107 S HA -0.172 4.298 4.470 0.000 0.000 0.227 107 S C 2.212 176.924 174.600 0.187 0.000 1.037 107 S CA 1.798 60.173 58.200 0.292 0.000 1.024 107 S CB -0.239 63.088 63.200 0.211 0.000 0.861 107 S HN 0.561 nan 8.310 nan 0.000 0.456 108 E N 1.022 121.321 120.200 0.165 0.000 2.150 108 E HA -0.010 4.340 4.350 0.000 0.000 0.193 108 E C 1.783 178.469 176.600 0.144 0.000 0.985 108 E CA 0.838 57.346 56.400 0.180 0.000 0.814 108 E CB -0.271 29.613 29.700 0.306 0.000 0.752 108 E HN 0.544 nan 8.360 nan 0.000 0.466 109 I N -0.157 120.508 120.570 0.159 0.000 2.252 109 I HA -0.237 3.934 4.170 0.000 0.000 0.245 109 I C 1.972 178.125 176.117 0.060 0.000 1.102 109 I CA 0.606 62.007 61.300 0.168 0.000 1.385 109 I CB -0.141 38.073 38.000 0.358 0.000 1.064 109 I HN 0.172 nan 8.210 nan 0.000 0.414 110 L N 0.703 121.954 121.223 0.047 0.000 2.141 110 L HA -0.196 4.144 4.340 0.000 0.000 0.209 110 L C 2.465 179.303 176.870 -0.053 0.000 1.094 110 L CA 1.660 56.444 54.840 -0.092 0.000 0.763 110 L CB -0.532 41.491 42.059 -0.060 0.000 0.908 110 L HN 0.117 nan 8.230 nan 0.000 0.437 111 K N -0.649 119.758 120.400 0.012 0.000 2.057 111 K HA -0.197 4.123 4.320 0.000 0.000 0.206 111 K C 2.088 178.689 176.600 0.002 0.000 1.050 111 K CA 1.233 57.528 56.287 0.013 0.000 0.935 111 K CB -0.095 32.436 32.500 0.051 0.000 0.715 111 K HN 0.223 nan 8.250 nan 0.000 0.439 112 N N 1.338 120.050 118.700 0.020 0.000 2.084 112 N HA -0.149 4.591 4.740 0.000 0.000 0.190 112 N C 1.861 177.340 175.510 -0.051 0.000 1.030 112 N CA 1.258 54.316 53.050 0.014 0.000 0.849 112 N CB -0.230 38.290 38.487 0.055 0.000 1.012 112 N HN 0.181 nan 8.380 nan 0.000 0.423 113 L N 0.193 121.351 121.223 -0.108 0.000 2.083 113 L HA -0.117 4.224 4.340 0.000 0.000 0.209 113 L C 2.343 179.109 176.870 -0.174 0.000 1.083 113 L CA 0.949 55.653 54.840 -0.227 0.000 0.752 113 L CB -0.445 41.441 42.059 -0.288 0.000 0.899 113 L HN 0.094 nan 8.230 nan 0.000 0.433 114 S N -0.664 114.970 115.700 -0.110 0.000 2.382 114 S HA -0.205 4.265 4.470 0.000 0.000 0.228 114 S C 1.921 176.491 174.600 -0.049 0.000 1.027 114 S CA 1.150 59.306 58.200 -0.073 0.000 0.991 114 S CB -0.195 62.975 63.200 -0.050 0.000 0.823 114 S HN 0.487 nan 8.310 nan 0.000 0.469 115 Q N 0.286 120.063 119.800 -0.039 0.000 2.172 115 Q HA -0.002 4.338 4.340 0.000 0.000 0.200 115 Q C 2.256 178.245 176.000 -0.018 0.000 0.964 115 Q CA 0.946 56.739 55.803 -0.017 0.000 0.855 115 Q CB -0.321 28.417 28.738 -0.001 0.000 0.918 115 Q HN 0.378 nan 8.270 nan 0.000 0.444 116 V N 1.573 121.459 119.914 -0.047 0.000 2.295 116 V HA -0.188 3.932 4.120 0.000 0.000 0.246 116 V C 1.459 177.561 176.094 0.013 0.000 1.049 116 V CA 1.190 63.472 62.300 -0.031 0.000 1.024 116 V CB -0.871 30.846 31.823 -0.176 0.000 0.648 116 V HN 0.337 nan 8.190 nan 0.000 0.447 120 C N 2.352 121.629 119.300 -0.038 0.000 2.551 120 C HA 0.272 4.732 4.460 0.000 0.000 0.284 120 C C 0.335 175.271 174.990 -0.089 0.000 1.329 120 C CA -0.215 58.733 59.018 -0.117 0.000 1.683 120 C CB -1.559 26.031 27.740 -0.249 0.000 1.730 120 C HN 0.413 nan 8.230 nan 0.000 0.591 121 R N -0.846 119.630 120.500 -0.040 0.000 3.205 121 R HA -0.190 4.150 4.340 0.000 0.000 0.249 121 R C -0.487 175.802 176.300 -0.018 0.000 0.937 121 R CA 0.131 56.215 56.100 -0.026 0.000 0.641 121 R CB -2.398 27.886 30.300 -0.028 0.000 1.114 121 R HN 0.569 nan 8.270 nan 0.000 0.451 122 C N -0.353 118.950 119.300 0.005 0.000 2.350 122 C HA 0.252 4.712 4.460 0.000 0.000 0.348 122 C C 2.046 177.037 174.990 0.001 0.000 1.260 122 C CA -0.102 58.929 59.018 0.022 0.000 1.966 122 C CB 1.590 29.385 27.740 0.093 0.000 2.380 122 C HN 0.691 nan 8.230 nan 0.000 0.535 123 S N 1.416 117.105 115.700 -0.019 0.000 2.496 123 S HA 0.054 4.524 4.470 0.000 0.000 0.224 123 S C 0.680 175.278 174.600 -0.003 0.000 0.996 123 S CA 1.114 59.304 58.200 -0.016 0.000 0.927 123 S CB -0.020 63.163 63.200 -0.029 0.000 0.774 123 S HN 0.871 nan 8.310 nan 0.000 0.524 127 F N -1.179 118.452 119.950 -0.531 0.000 2.799 127 F HA 0.600 5.127 4.527 0.001 0.000 0.316 127 F C -2.162 173.454 175.800 -0.307 0.000 1.155 127 F CA -1.210 56.410 58.000 -0.634 0.000 0.916 127 F CB 0.882 39.518 39.000 -0.606 0.000 1.294 127 F HN 0.332 nan 8.300 nan 0.000 0.447 128 L N 2.189 123.439 121.223 0.045 0.000 2.331 128 L HA 0.909 5.249 4.340 0.000 0.000 0.275 128 L C -0.816 176.128 176.870 0.123 0.000 1.022 128 L CA -1.389 53.480 54.840 0.049 0.000 0.812 128 L CB 1.891 44.002 42.059 0.087 0.000 1.257 128 L HN 0.578 nan 8.230 nan 0.000 0.435 129 V N 0.991 120.947 119.914 0.070 0.000 2.789 129 V HA 0.583 4.703 4.120 0.000 0.000 0.311 129 V C 0.122 176.181 176.094 -0.058 0.000 1.073 129 V CA -0.879 61.481 62.300 0.101 0.000 0.921 129 V CB 1.833 33.772 31.823 0.193 0.000 1.009 129 V HN 0.873 nan 8.190 nan 0.000 0.426 130 A N 1.824 124.550 122.820 -0.157 0.000 2.462 130 A HA 0.379 4.699 4.320 0.000 0.000 0.243 130 A C 1.238 178.453 177.584 -0.616 0.000 1.076 130 A CA 0.068 51.787 52.037 -0.531 0.000 0.773 130 A CB 0.171 18.709 19.000 -0.770 0.000 1.010 130 A HN 1.018 nan 8.150 nan 0.000 0.493 131 E N 0.914 120.685 120.200 -0.714 0.000 2.136 131 E HA -0.243 4.107 4.350 0.000 0.000 0.208 131 E C 1.285 177.800 176.600 -0.141 0.000 1.035 131 E CA 2.943 59.138 56.400 -0.343 0.000 0.838 131 E CB -0.269 29.321 29.700 -0.183 0.000 0.748 131 E HN 0.898 nan 8.360 nan 0.000 0.459 132 W N -0.819 120.530 121.300 0.081 0.000 3.278 132 W HA 0.369 5.029 4.660 0.000 0.000 0.308 132 W C 0.593 177.169 176.519 0.096 0.000 1.253 132 W CA -0.424 56.964 57.345 0.072 0.000 1.759 132 W CB -0.567 28.924 29.460 0.052 0.000 1.093 132 W HN -0.140 nan 8.180 nan 0.000 0.648 133 N N 2.398 121.098 118.700 -0.000 0.000 3.103 133 N HA -0.051 4.689 4.740 0.000 0.000 0.305 133 N C 1.236 176.833 175.510 0.145 0.000 1.232 133 N CA 0.326 53.465 53.050 0.148 0.000 1.190 133 N CB 0.001 38.558 38.487 0.117 0.000 1.461 133 N HN 0.110 nan 8.380 nan 0.000 0.538 134 E N 0.907 121.201 120.200 0.158 0.000 2.097 134 E HA -0.149 4.201 4.350 0.000 0.000 0.196 134 E C -0.809 175.856 176.600 0.107 0.000 1.000 134 E CA 1.266 57.740 56.400 0.123 0.000 0.804 134 E CB -0.970 28.797 29.700 0.113 0.000 0.740 134 E HN 0.531 nan 8.360 nan 0.000 0.454 135 P HA -0.063 nan 4.420 nan 0.000 0.215 135 P C 1.542 178.860 177.300 0.030 0.000 1.157 135 P CA 1.480 64.611 63.100 0.051 0.000 0.868 135 P CB 0.044 31.764 31.700 0.033 0.000 0.788 136 S N -1.231 114.492 115.700 0.040 0.000 2.395 136 S HA -0.027 4.443 4.470 0.000 0.000 0.225 136 S C 1.847 176.535 174.600 0.147 0.000 1.027 136 S CA 0.726 58.920 58.200 -0.010 0.000 0.965 136 S CB -0.965 62.276 63.200 0.069 0.000 0.812 136 S HN 0.068 nan 8.310 nan 0.000 0.482 137 I N 2.421 123.113 120.570 0.203 0.000 2.163 137 I HA -0.252 3.918 4.170 0.000 0.000 0.243 137 I C 2.065 178.297 176.117 0.193 0.000 1.085 137 I CA 1.039 62.480 61.300 0.235 0.000 1.347 137 I CB -0.472 37.618 38.000 0.150 0.000 1.044 137 I HN 0.253 nan 8.210 nan 0.000 0.408 138 N N 0.708 119.488 118.700 0.134 0.000 2.188 138 N HA -0.193 4.548 4.740 0.000 0.000 0.184 138 N C 1.811 177.383 175.510 0.103 0.000 1.018 138 N CA 1.288 54.401 53.050 0.104 0.000 0.858 138 N CB -0.597 37.940 38.487 0.083 0.000 0.989 138 N HN 0.336 nan 8.380 nan 0.000 0.426 139 F N 1.096 120.999 119.950 -0.078 0.000 2.095 139 F HA -0.269 4.258 4.527 0.000 0.000 0.298 139 F C 1.981 177.720 175.800 -0.101 0.000 1.104 139 F CA 1.423 59.331 58.000 -0.155 0.000 1.232 139 F CB -0.263 38.545 39.000 -0.320 0.000 0.987 139 F HN -0.079 nan 8.300 nan 0.000 0.475 140 Y N 0.930 121.251 120.300 0.035 0.000 2.133 140 Y HA -0.147 4.404 4.550 0.000 0.000 0.287 140 Y C 2.478 178.347 175.900 -0.052 0.000 1.134 140 Y CA 1.557 59.631 58.100 -0.042 0.000 1.133 140 Y CB -1.058 37.523 38.460 0.202 0.000 0.987 140 Y HN 0.004 nan 8.280 nan 0.000 0.502 141 K N -0.011 120.489 120.400 0.166 0.000 2.097 141 K HA -0.168 4.153 4.320 0.000 0.000 0.206 141 K C 2.014 178.623 176.600 0.015 0.000 1.049 141 K CA 1.387 57.722 56.287 0.080 0.000 0.933 141 K CB -0.236 32.310 32.500 0.076 0.000 0.717 141 K HN 0.239 nan 8.250 nan 0.000 0.442 142 R N 0.368 120.858 120.500 -0.017 0.000 2.328 142 R HA -0.034 4.306 4.340 0.000 0.000 0.207 142 R C 1.209 177.458 176.300 -0.085 0.000 1.056 142 R CA 0.741 56.815 56.100 -0.044 0.000 1.016 142 R CB 0.056 30.331 30.300 -0.041 0.000 0.872 142 R HN 0.063 nan 8.270 nan 0.000 0.471 143 R N -0.949 119.482 120.500 -0.115 0.000 2.546 143 R HA 0.173 4.514 4.340 0.000 0.000 0.320 143 R C 0.449 176.717 176.300 -0.054 0.000 1.021 143 R CA 0.404 56.428 56.100 -0.126 0.000 1.088 143 R CB 1.392 31.537 30.300 -0.259 0.000 1.278 143 R HN 0.299 nan 8.270 nan 0.000 0.557 144 G N 0.200 108.987 108.800 -0.022 0.000 2.179 144 G HA2 -0.269 3.691 3.960 0.000 0.000 0.220 144 G HA3 -0.269 3.691 3.960 0.000 0.000 0.220 144 G C 0.279 175.182 174.900 0.004 0.000 0.990 144 G CA -0.149 44.946 45.100 -0.008 0.000 0.646 144 G HN 0.461 nan 8.290 nan 0.000 0.517 145 A N 0.122 122.964 122.820 0.036 0.000 2.425 145 A HA 0.755 5.076 4.320 0.000 0.000 0.242 145 A C 0.817 178.391 177.584 -0.016 0.000 1.077 145 A CA 1.079 53.132 52.037 0.027 0.000 0.781 145 A CB 0.487 19.576 19.000 0.148 0.000 1.020 145 A HN 2.013 nan 8.150 nan 0.000 0.494 146 S N 0.459 116.108 115.700 -0.085 0.000 2.536 146 S HA 0.486 4.956 4.470 0.000 0.000 0.287 146 S C -1.113 173.406 174.600 -0.136 0.000 1.101 146 S CA -0.768 57.384 58.200 -0.080 0.000 0.950 146 S CB 1.729 64.887 63.200 -0.069 0.000 1.056 146 S HN 0.675 nan 8.310 nan 0.000 0.481 147 D N 1.935 122.280 120.400 -0.091 0.000 2.352 147 D HA 0.211 4.851 4.640 0.000 0.000 0.245 147 D C 0.832 177.079 176.300 -0.088 0.000 1.224 147 D CA -0.428 53.514 54.000 -0.097 0.000 0.879 147 D CB 0.269 41.042 40.800 -0.045 0.000 1.057 147 D HN 0.608 nan 8.370 nan 0.000 0.491 148 L N 2.548 123.704 121.223 -0.113 0.000 2.291 148 L HA -0.095 4.246 4.340 0.000 0.000 0.214 148 L C 2.241 179.131 176.870 0.033 0.000 1.120 148 L CA 0.356 55.179 54.840 -0.028 0.000 0.799 148 L CB -0.090 41.962 42.059 -0.011 0.000 0.925 148 L HN 0.300 nan 8.230 nan 0.000 0.446 149 S N -0.802 114.906 115.700 0.013 0.000 2.402 149 S HA -0.115 4.356 4.470 0.000 0.000 0.229 149 S C 2.159 176.745 174.600 -0.023 0.000 1.021 149 S CA 1.274 59.493 58.200 0.032 0.000 0.974 149 S CB 0.074 63.290 63.200 0.026 0.000 0.800 149 S HN 0.385 nan 8.310 nan 0.000 0.484 150 S N 1.487 117.166 115.700 -0.035 0.000 2.341 150 S HA 0.016 4.486 4.470 0.000 0.000 0.216 150 S C 1.813 176.373 174.600 -0.067 0.000 1.034 150 S CA 0.533 58.707 58.200 -0.043 0.000 0.964 150 S CB -0.295 62.887 63.200 -0.031 0.000 0.882 150 S HN 0.501 nan 8.310 nan 0.000 0.469 151 E N 1.015 121.176 120.200 -0.065 0.000 2.118 151 E HA -0.145 4.205 4.350 0.000 0.000 0.195 151 E C 1.224 177.750 176.600 -0.124 0.000 0.992 151 E CA 1.093 57.449 56.400 -0.074 0.000 0.804 151 E CB -0.029 29.639 29.700 -0.053 0.000 0.741 151 E HN 0.551 nan 8.360 nan 0.000 0.458 152 E N -1.388 118.702 120.200 -0.183 0.000 2.630 152 E HA 0.157 4.507 4.350 0.000 0.000 0.218 152 E C 0.538 176.759 176.600 -0.631 0.000 0.977 152 E CA 0.228 56.390 56.400 -0.396 0.000 1.038 152 E CB 1.440 30.898 29.700 -0.404 0.000 1.051 152 E HN 0.281 nan 8.360 nan 0.000 0.487 153 G N 1.706 110.295 108.800 -0.351 0.000 2.203 153 G HA2 -0.280 3.680 3.960 0.000 0.000 0.263 153 G HA3 -0.280 3.680 3.960 0.000 0.000 0.263 153 G C -0.275 174.504 174.900 -0.202 0.000 1.012 153 G CA 0.135 45.074 45.100 -0.267 0.000 0.749 153 G HN 0.282 nan 8.290 nan 0.000 0.512 154 W N -0.073 121.218 121.300 -0.016 0.000 2.216 154 W HA 0.650 5.310 4.660 0.000 0.000 0.326 154 W C 0.880 177.421 176.519 0.037 0.000 1.319 154 W CA -0.896 56.450 57.345 0.003 0.000 1.213 154 W CB 0.602 30.047 29.460 -0.024 0.000 1.171 154 W HN -0.046 nan 8.180 nan 0.000 0.557 155 R N 2.998 123.744 120.500 0.411 0.000 2.561 155 R HA 0.346 4.687 4.340 0.000 0.000 0.297 155 R C -1.175 175.330 176.300 0.341 0.000 0.969 155 R CA -1.504 54.780 56.100 0.308 0.000 0.879 155 R CB 1.540 32.058 30.300 0.362 0.000 1.178 155 R HN 0.436 nan 8.270 nan 0.000 0.445 156 L N 3.415 124.744 121.223 0.177 0.000 2.361 156 L HA 0.389 4.729 4.340 0.000 0.000 0.278 156 L C -1.081 175.855 176.870 0.110 0.000 1.113 156 L CA 0.310 55.238 54.840 0.147 0.000 0.849 156 L CB -0.052 42.049 42.059 0.071 0.000 1.155 156 L HN 0.351 nan 8.230 nan 0.000 0.452 157 F N 4.604 124.565 119.950 0.019 0.000 2.507 157 F HA 0.644 5.172 4.527 0.001 0.000 0.327 157 F C 0.045 175.848 175.800 0.004 0.000 1.068 157 F CA -0.464 57.544 58.000 0.013 0.000 0.965 157 F CB 1.650 40.657 39.000 0.010 0.000 1.192 157 F HN 0.512 nan 8.300 nan 0.000 0.476 158 K N 1.767 122.241 120.400 0.123 0.000 2.477 158 K HA 0.831 5.151 4.320 0.000 0.000 0.255 158 K C -1.845 174.809 176.600 0.091 0.000 0.952 158 K CA -0.701 55.638 56.287 0.086 0.000 0.826 158 K CB 2.443 34.967 32.500 0.041 0.000 1.331 158 K HN 0.620 nan 8.250 nan 0.000 0.437 159 I N 2.561 123.184 120.570 0.089 0.000 2.468 159 I HA 0.195 4.365 4.170 0.000 0.000 0.284 159 I C -0.935 175.266 176.117 0.139 0.000 1.038 159 I CA -0.876 60.489 61.300 0.108 0.000 1.083 159 I CB 1.796 39.852 38.000 0.093 0.000 1.223 159 I HN 0.670 nan 8.210 nan 0.000 0.443 160 D N 4.843 125.363 120.400 0.199 0.000 2.398 160 D HA 0.086 4.726 4.640 0.000 0.000 0.247 160 D C 1.137 177.504 176.300 0.112 0.000 1.227 160 D CA -0.285 53.800 54.000 0.140 0.000 0.980 160 D CB 1.171 42.046 40.800 0.126 0.000 1.106 160 D HN 0.411 nan 8.370 nan 0.000 0.493 161 K N 0.688 121.111 120.400 0.038 0.000 2.059 161 K HA -0.270 4.051 4.320 0.000 0.000 0.212 161 K C 1.743 178.316 176.600 -0.044 0.000 1.050 161 K CA 2.027 58.315 56.287 0.001 0.000 0.927 161 K CB -0.032 32.459 32.500 -0.016 0.000 0.714 161 K HN 0.569 nan 8.250 nan 0.000 0.447 162 E N -0.759 119.365 120.200 -0.125 0.000 2.118 162 E HA -0.245 4.105 4.350 0.000 0.000 0.195 162 E C 1.600 178.007 176.600 -0.321 0.000 0.992 162 E CA 1.492 57.735 56.400 -0.261 0.000 0.804 162 E CB -0.412 29.047 29.700 -0.403 0.000 0.741 162 E HN 0.488 nan 8.360 nan 0.000 0.458 163 Y N 0.821 121.127 120.300 0.010 0.000 2.420 163 Y HA 0.104 4.654 4.550 0.001 0.000 0.292 163 Y C 2.217 178.124 175.900 0.011 0.000 1.119 163 Y CA 0.542 58.650 58.100 0.013 0.000 1.229 163 Y CB -0.045 38.427 38.460 0.020 0.000 1.026 163 Y HN -0.006 nan 8.280 nan 0.000 0.554 164 L N -0.808 120.488 121.223 0.122 0.000 2.046 164 L HA -0.227 4.113 4.340 0.000 0.000 0.208 164 L C 2.214 179.107 176.870 0.039 0.000 1.077 164 L CA 1.180 56.064 54.840 0.074 0.000 0.747 164 L CB -0.726 41.362 42.059 0.049 0.000 0.896 164 L HN 0.259 nan 8.230 nan 0.000 0.432 165 L N -0.059 121.168 121.223 0.008 0.000 2.042 165 L HA -0.200 4.140 4.340 0.000 0.000 0.210 165 L C 1.838 178.709 176.870 0.002 0.000 1.076 165 L CA 1.029 55.864 54.840 -0.008 0.000 0.749 165 L CB -0.326 41.712 42.059 -0.036 0.000 0.893 165 L HN 0.242 nan 8.230 nan 0.000 0.432 169 T N -1.835 112.725 114.554 0.010 0.000 3.107 169 T HA 0.218 4.568 4.350 0.000 0.000 0.249 169 T C 1.178 175.884 174.700 0.010 0.000 1.096 169 T CA 1.236 63.340 62.100 0.007 0.000 1.012 169 T CB 0.497 69.367 68.868 0.003 0.000 0.977 169 T HN 0.201 nan 8.240 nan 0.000 0.527 170 E N 2.012 122.220 120.200 0.015 0.000 2.015 170 E HA 0.033 4.384 4.350 0.000 0.000 0.191 170 E C 0.863 177.470 176.600 0.012 0.000 0.991 170 E CA 1.204 57.614 56.400 0.016 0.000 0.802 170 E CB 0.060 29.773 29.700 0.022 0.000 0.759 170 E HN 0.771 nan 8.360 nan 0.000 0.447 171 E N 0.000 120.207 120.200 0.011 0.000 2.725 171 E HA 0.000 4.350 4.350 0.000 0.000 0.291 171 E CA 0.000 56.405 56.400 0.009 0.000 0.976 171 E CB 0.000 29.706 29.700 0.009 0.000 0.812 171 E HN 0.000 nan 8.360 nan 0.000 0.440