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 1ndp_1_B DATA FIRST_RESID 6 DATA SEQUENCE VNKERTFLAV KPDGVARGLV GEIIARYEKK GFVLVGLKQL VPTKDLAESH DATA SEQUENCE YAEHKERPFF GGLVSFITSG PVVAMVFEGK GVVASARLMI GVTNPLASAP DATA SEQUENCE GSIRGDFGVD VGRNIIHGSD SVESANREIA LWFKPEELLT EVKPNPNLYE 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.089 176.094 -0.008 0.000 1.182 6 V CA 0.000 62.297 62.300 -0.006 0.000 1.235 6 V CB 0.000 31.811 31.823 -0.019 0.000 1.184 7 N N -1.499 117.180 118.700 -0.034 0.000 1.926 7 N HA 0.102 4.847 4.740 0.009 0.000 0.236 7 N C 0.203 175.643 175.510 -0.118 0.000 1.483 7 N CA 0.503 53.502 53.050 -0.085 0.000 0.857 7 N CB 0.505 38.889 38.487 -0.172 0.000 1.084 7 N HN 0.301 nan 8.380 nan 0.000 0.647 8 K N 0.857 121.217 120.400 -0.067 0.000 2.414 8 K HA 0.218 4.543 4.320 0.009 0.000 0.204 8 K C -0.204 176.379 176.600 -0.029 0.000 1.026 8 K CA -0.132 56.123 56.287 -0.052 0.000 1.108 8 K CB 0.501 32.968 32.500 -0.056 0.000 0.855 8 K HN 0.376 nan 8.250 nan 0.000 0.517 9 E N 1.603 121.792 120.200 -0.018 0.000 2.437 9 E HA -0.024 4.331 4.350 0.009 0.000 0.263 9 E C -0.602 175.972 176.600 -0.044 0.000 1.030 9 E CA 0.450 56.837 56.400 -0.022 0.000 0.934 9 E CB 0.602 30.295 29.700 -0.012 0.000 0.943 9 E HN 0.032 nan 8.360 nan 0.000 0.444 10 R N 1.656 122.128 120.500 -0.046 0.000 2.795 10 R HA 0.462 4.807 4.340 0.009 0.000 0.275 10 R C -0.939 175.331 176.300 -0.051 0.000 0.981 10 R CA -0.794 55.271 56.100 -0.058 0.000 0.917 10 R CB 2.380 32.653 30.300 -0.044 0.000 1.202 10 R HN 0.454 nan 8.270 nan 0.000 0.469 11 T N 0.774 115.290 114.554 -0.063 0.000 2.903 11 T HA 0.502 4.857 4.350 0.009 0.000 0.299 11 T C -1.849 172.867 174.700 0.027 0.000 1.093 11 T CA -0.535 61.544 62.100 -0.036 0.000 1.002 11 T CB 1.006 69.795 68.868 -0.132 0.000 1.127 11 T HN 0.356 nan 8.240 nan 0.000 0.488 12 F N 4.537 124.459 119.950 -0.048 0.000 2.411 12 F HA 0.754 5.289 4.527 0.013 0.000 0.352 12 F C -1.492 174.286 175.800 -0.037 0.000 1.123 12 F CA -0.979 57.009 58.000 -0.020 0.000 1.044 12 F CB 0.529 39.558 39.000 0.047 0.000 1.135 12 F HN 0.359 nan 8.300 nan 0.000 0.461 13 L N 6.102 126.717 121.223 -1.013 0.000 2.386 13 L HA 0.854 5.199 4.340 0.009 0.000 0.271 13 L C -0.823 175.397 176.870 -1.083 0.000 0.993 13 L CA -1.114 53.250 54.840 -0.794 0.000 0.819 13 L CB 1.936 43.731 42.059 -0.439 0.000 1.294 13 L HN 0.752 nan 8.230 nan 0.000 0.414 14 A N 2.723 125.124 122.820 -0.697 0.000 2.381 14 A HA 0.717 5.042 4.320 0.009 0.000 0.299 14 A C -0.911 176.567 177.584 -0.177 0.000 1.049 14 A CA -0.484 51.243 52.037 -0.517 0.000 0.715 14 A CB 1.707 20.338 19.000 -0.614 0.000 1.222 14 A HN 0.361 nan 8.150 nan 0.000 0.428 15 V N 4.129 123.973 119.914 -0.116 0.000 2.368 15 V HA 0.154 4.279 4.120 0.009 0.000 0.266 15 V C 0.530 176.622 176.094 -0.004 0.000 1.045 15 V CA -0.309 61.979 62.300 -0.021 0.000 0.899 15 V CB 0.604 32.426 31.823 -0.003 0.000 1.006 15 V HN 0.895 nan 8.190 nan 0.000 0.470 16 K N 5.751 126.182 120.400 0.053 0.000 2.230 16 K HA 0.165 4.491 4.320 0.009 0.000 0.253 16 K C -1.531 175.089 176.600 0.034 0.000 1.008 16 K CA -1.251 55.080 56.287 0.074 0.000 0.910 16 K CB 0.398 33.034 32.500 0.228 0.000 0.994 16 K HN 0.278 nan 8.250 nan 0.000 0.495 17 P HA -0.251 nan 4.420 nan 0.000 0.216 17 P C 0.512 177.869 177.300 0.094 0.000 1.150 17 P CA 1.501 64.530 63.100 -0.118 0.000 0.843 17 P CB 0.059 31.482 31.700 -0.462 0.000 0.787 18 D N -0.661 119.941 120.400 0.338 0.000 2.087 18 D HA -0.158 4.487 4.640 0.009 0.000 0.192 18 D C 2.317 178.690 176.300 0.122 0.000 0.993 18 D CA 2.004 56.174 54.000 0.283 0.000 0.828 18 D CB -1.703 39.280 40.800 0.305 0.000 0.968 18 D HN 0.160 nan 8.370 nan 0.000 0.448 19 G N 0.621 109.484 108.800 0.104 0.000 2.440 19 G HA2 -0.217 3.748 3.960 0.009 0.000 0.218 19 G HA3 -0.217 3.748 3.960 0.009 0.000 0.218 19 G C 1.952 176.852 174.900 0.000 0.000 1.154 19 G CA 1.507 46.624 45.100 0.028 0.000 0.767 19 G HN 0.326 nan 8.290 nan 0.000 0.552 20 V N 1.364 121.289 119.914 0.019 0.000 2.379 20 V HA -0.055 4.071 4.120 0.009 0.000 0.245 20 V C 3.305 179.401 176.094 0.004 0.000 1.044 20 V CA 1.853 64.154 62.300 0.003 0.000 1.036 20 V CB -0.797 31.027 31.823 0.001 0.000 0.664 20 V HN 0.473 nan 8.190 nan 0.000 0.453 21 A N 0.236 123.070 122.820 0.023 0.000 1.940 21 A HA -0.215 4.110 4.320 0.009 0.000 0.219 21 A C 2.263 179.854 177.584 0.012 0.000 1.176 21 A CA 1.616 53.669 52.037 0.027 0.000 0.631 21 A CB -0.471 18.563 19.000 0.058 0.000 0.814 21 A HN 0.537 nan 8.150 nan 0.000 0.446 22 R N -0.968 119.533 120.500 0.002 0.000 2.313 22 R HA 0.168 4.514 4.340 0.009 0.000 0.199 22 R C 1.029 177.296 176.300 -0.055 0.000 0.958 22 R CA 0.425 56.510 56.100 -0.024 0.000 1.047 22 R CB -0.319 29.962 30.300 -0.032 0.000 0.955 22 R HN 0.658 nan 8.270 nan 0.000 0.481 23 G N 1.637 110.408 108.800 -0.048 0.000 2.314 23 G HA2 -0.247 3.718 3.960 0.009 0.000 0.292 23 G HA3 -0.247 3.718 3.960 0.009 0.000 0.292 23 G C 0.326 175.163 174.900 -0.105 0.000 1.059 23 G CA -0.042 45.025 45.100 -0.055 0.000 0.982 23 G HN 0.344 nan 8.290 nan 0.000 0.505 24 L N -0.600 120.539 121.223 -0.139 0.000 2.693 24 L HA 0.144 4.489 4.340 0.009 0.000 0.235 24 L C 2.496 179.290 176.870 -0.128 0.000 1.127 24 L CA -0.206 54.493 54.840 -0.235 0.000 0.914 24 L CB 0.293 42.131 42.059 -0.368 0.000 1.193 24 L HN 0.253 nan 8.230 nan 0.000 0.502 25 V N 0.725 120.603 119.914 -0.060 0.000 2.233 25 V HA -0.233 3.892 4.120 0.009 0.000 0.247 25 V C 2.622 178.727 176.094 0.018 0.000 1.050 25 V CA 2.415 64.710 62.300 -0.008 0.000 1.010 25 V CB -1.012 30.814 31.823 0.005 0.000 0.637 25 V HN 0.585 nan 8.190 nan 0.000 0.444 26 G N -0.414 108.391 108.800 0.009 0.000 2.440 26 G HA2 -0.347 3.618 3.960 0.009 0.000 0.218 26 G HA3 -0.347 3.618 3.960 0.009 0.000 0.218 26 G C 1.497 176.415 174.900 0.029 0.000 1.154 26 G CA 1.179 46.296 45.100 0.028 0.000 0.767 26 G HN 0.577 nan 8.290 nan 0.000 0.552 27 E N 0.490 120.684 120.200 -0.010 0.000 2.110 27 E HA -0.089 4.266 4.350 0.009 0.000 0.193 27 E C 2.368 178.983 176.600 0.025 0.000 0.988 27 E CA 0.943 57.338 56.400 -0.007 0.000 0.804 27 E CB -0.346 29.302 29.700 -0.086 0.000 0.745 27 E HN 0.531 nan 8.360 nan 0.000 0.458 28 I N 0.034 120.624 120.570 0.033 0.000 2.202 28 I HA -0.214 3.962 4.170 0.009 0.000 0.242 28 I C 2.302 178.536 176.117 0.195 0.000 1.091 28 I CA 0.863 62.228 61.300 0.109 0.000 1.368 28 I CB -0.215 37.862 38.000 0.129 0.000 1.058 28 I HN 0.177 nan 8.210 nan 0.000 0.410 29 I N 0.854 121.554 120.570 0.217 0.000 2.127 29 I HA -0.347 3.829 4.170 0.009 0.000 0.241 29 I C 2.822 179.069 176.117 0.216 0.000 1.075 29 I CA 1.595 63.085 61.300 0.317 0.000 1.334 29 I CB -0.501 37.664 38.000 0.275 0.000 1.040 29 I HN 0.203 nan 8.210 nan 0.000 0.405 30 A N 0.658 123.549 122.820 0.118 0.000 1.948 30 A HA -0.252 4.074 4.320 0.009 0.000 0.220 30 A C 2.371 179.942 177.584 -0.022 0.000 1.177 30 A CA 1.721 53.791 52.037 0.056 0.000 0.636 30 A CB -0.671 18.351 19.000 0.036 0.000 0.815 30 A HN 0.352 nan 8.150 nan 0.000 0.449 31 R N -2.008 118.435 120.500 -0.095 0.000 2.091 31 R HA -0.172 4.173 4.340 0.009 0.000 0.238 31 R C 2.008 178.082 176.300 -0.377 0.000 1.136 31 R CA 1.895 57.839 56.100 -0.259 0.000 0.959 31 R CB -0.473 29.605 30.300 -0.370 0.000 0.856 31 R HN 0.691 nan 8.270 nan 0.000 0.437 32 Y N 0.777 120.955 120.300 -0.204 0.000 2.220 32 Y HA -0.099 4.461 4.550 0.017 0.000 0.291 32 Y C 2.266 178.017 175.900 -0.248 0.000 1.129 32 Y CA 1.030 58.891 58.100 -0.399 0.000 1.161 32 Y CB -0.219 37.540 38.460 -1.168 0.000 0.997 32 Y HN 0.088 nan 8.280 nan 0.000 0.522 33 E N 0.281 120.505 120.200 0.040 0.000 2.051 33 E HA -0.229 4.127 4.350 0.009 0.000 0.192 33 E C 2.043 178.647 176.600 0.007 0.000 0.991 33 E CA 1.391 57.866 56.400 0.125 0.000 0.799 33 E CB -0.143 29.653 29.700 0.161 0.000 0.748 33 E HN 0.389 nan 8.360 nan 0.000 0.449 34 K N 0.773 121.143 120.400 -0.050 0.000 2.063 34 K HA -0.192 4.133 4.320 0.009 0.000 0.208 34 K C 2.094 178.603 176.600 -0.152 0.000 1.048 34 K CA 1.152 57.385 56.287 -0.089 0.000 0.928 34 K CB -0.026 32.416 32.500 -0.096 0.000 0.713 34 K HN -0.168 nan 8.250 nan 0.000 0.442 35 K N -0.318 119.953 120.400 -0.215 0.000 2.209 35 K HA -0.102 4.224 4.320 0.009 0.000 0.204 35 K C 0.934 177.254 176.600 -0.467 0.000 1.048 35 K CA 1.502 57.576 56.287 -0.355 0.000 0.940 35 K CB -0.116 32.133 32.500 -0.418 0.000 0.729 35 K HN 0.367 nan 8.250 nan 0.000 0.451 36 G N -1.558 107.056 108.800 -0.311 0.000 2.168 36 G HA2 -0.188 3.778 3.960 0.009 0.000 0.197 36 G HA3 -0.188 3.778 3.960 0.009 0.000 0.197 36 G C -0.189 174.687 174.900 -0.040 0.000 0.997 36 G CA -0.181 44.787 45.100 -0.221 0.000 0.658 36 G HN 0.103 nan 8.290 nan 0.000 0.513 37 F N 0.599 120.620 119.950 0.117 0.000 2.418 37 F HA 0.597 5.130 4.527 0.009 0.000 0.341 37 F C 0.911 176.942 175.800 0.384 0.000 1.120 37 F CA -1.232 56.906 58.000 0.230 0.000 1.232 37 F CB 1.513 40.593 39.000 0.133 0.000 1.175 37 F HN -0.036 nan 8.300 nan 0.000 0.569 38 V N 4.467 124.733 119.914 0.587 0.000 2.435 38 V HA 0.254 4.379 4.120 0.009 0.000 0.290 38 V C -0.390 175.793 176.094 0.148 0.000 1.030 38 V CA -0.983 61.529 62.300 0.354 0.000 0.881 38 V CB 1.695 33.634 31.823 0.194 0.000 0.983 38 V HN 0.497 nan 8.190 nan 0.000 0.445 39 L N 6.414 127.579 121.223 -0.095 0.000 2.385 39 L HA 0.264 4.609 4.340 0.009 0.000 0.281 39 L C 0.856 177.523 176.870 -0.339 0.000 1.106 39 L CA 0.558 55.016 54.840 -0.637 0.000 0.856 39 L CB 1.126 42.866 42.059 -0.532 0.000 1.186 39 L HN 0.644 nan 8.230 nan 0.000 0.453 40 V N 1.854 121.547 119.914 -0.368 0.000 3.643 40 V HA 0.657 4.782 4.120 0.009 0.000 0.280 40 V C 0.636 176.534 176.094 -0.327 0.000 1.351 40 V CA 0.505 62.652 62.300 -0.254 0.000 1.073 40 V CB -0.191 31.522 31.823 -0.183 0.000 0.863 40 V HN 0.774 nan 8.190 nan 0.000 0.436 41 G N 0.536 109.062 108.800 -0.458 0.000 2.760 41 G HA2 0.627 4.592 3.960 0.009 0.000 0.296 41 G HA3 0.627 4.592 3.960 0.009 0.000 0.296 41 G C -2.148 172.516 174.900 -0.394 0.000 1.427 41 G CA -0.476 44.263 45.100 -0.603 0.000 1.109 41 G HN 0.467 nan 8.290 nan 0.000 0.553 42 L N 1.736 122.933 121.223 -0.044 0.000 2.588 42 L HA 0.845 5.191 4.340 0.009 0.000 0.263 42 L C -0.879 176.143 176.870 0.254 0.000 0.935 42 L CA -0.610 54.310 54.840 0.134 0.000 0.891 42 L CB 1.862 43.913 42.059 -0.014 0.000 1.318 42 L HN 0.850 nan 8.230 nan 0.000 0.409 43 K N 3.112 123.678 120.400 0.277 0.000 2.575 43 K HA 0.495 4.820 4.320 0.009 0.000 0.279 43 K C -1.828 174.829 176.600 0.096 0.000 0.969 43 K CA -0.962 55.418 56.287 0.154 0.000 0.868 43 K CB 1.881 34.454 32.500 0.121 0.000 1.457 43 K HN 0.572 nan 8.250 nan 0.000 0.426 44 Q N 2.243 122.079 119.800 0.060 0.000 2.322 44 Q HA 0.604 4.949 4.340 0.009 0.000 0.265 44 Q C -1.326 174.693 176.000 0.031 0.000 0.985 44 Q CA -0.855 54.974 55.803 0.043 0.000 0.849 44 Q CB 1.181 29.936 28.738 0.030 0.000 1.274 44 Q HN 0.664 nan 8.270 nan 0.000 0.449 45 L N 0.199 121.445 121.223 0.039 0.000 2.568 45 L HA 0.730 5.075 4.340 0.009 0.000 0.257 45 L C -1.546 175.337 176.870 0.022 0.000 1.024 45 L CA -1.164 53.688 54.840 0.020 0.000 0.854 45 L CB 1.745 43.809 42.059 0.008 0.000 1.460 45 L HN 0.261 nan 8.230 nan 0.000 0.409 46 V N 1.630 121.536 119.914 -0.013 0.000 2.304 46 V HA 0.426 4.552 4.120 0.009 0.000 0.269 46 V C -2.016 174.044 176.094 -0.057 0.000 1.036 46 V CA -1.335 60.947 62.300 -0.030 0.000 0.840 46 V CB 0.398 32.198 31.823 -0.038 0.000 1.036 46 V HN 0.660 nan 8.190 nan 0.000 0.466 47 P HA 0.142 nan 4.420 nan 0.000 0.267 47 P C 0.305 177.515 177.300 -0.150 0.000 1.200 47 P CA 0.214 63.221 63.100 -0.155 0.000 0.772 47 P CB 0.324 31.954 31.700 -0.117 0.000 0.855 48 T N -1.576 112.861 114.554 -0.196 0.000 2.902 48 T HA 0.257 4.613 4.350 0.009 0.000 0.280 48 T C 1.174 175.793 174.700 -0.135 0.000 0.992 48 T CA -0.728 61.285 62.100 -0.145 0.000 1.015 48 T CB 1.207 69.990 68.868 -0.140 0.000 1.044 48 T HN 0.338 nan 8.240 nan 0.000 0.520 49 K N 0.256 120.600 120.400 -0.093 0.000 2.063 49 K HA -0.178 4.147 4.320 0.009 0.000 0.208 49 K C 1.377 177.937 176.600 -0.065 0.000 1.048 49 K CA 1.920 58.166 56.287 -0.068 0.000 0.928 49 K CB -0.342 32.131 32.500 -0.045 0.000 0.713 49 K HN 0.635 nan 8.250 nan 0.000 0.442 50 D N 0.716 121.068 120.400 -0.081 0.000 2.084 50 D HA -0.179 4.466 4.640 0.009 0.000 0.194 50 D C 1.795 178.022 176.300 -0.123 0.000 0.990 50 D CA 0.919 54.873 54.000 -0.078 0.000 0.826 50 D CB -0.271 40.476 40.800 -0.087 0.000 0.971 50 D HN 0.118 nan 8.370 nan 0.000 0.453 51 L N 0.957 122.044 121.223 -0.226 0.000 1.970 51 L HA -0.158 4.187 4.340 0.009 0.000 0.212 51 L C 2.103 178.809 176.870 -0.272 0.000 1.071 51 L CA 2.232 56.839 54.840 -0.390 0.000 0.751 51 L CB -1.075 40.599 42.059 -0.641 0.000 0.889 51 L HN 0.029 nan 8.230 nan 0.000 0.432 52 A N -0.683 122.025 122.820 -0.187 0.000 1.903 52 A HA -0.288 4.038 4.320 0.009 0.000 0.219 52 A C 2.130 179.798 177.584 0.141 0.000 1.191 52 A CA 2.216 54.258 52.037 0.008 0.000 0.638 52 A CB -0.797 18.213 19.000 0.017 0.000 0.823 52 A HN 0.699 nan 8.150 nan 0.000 0.451 53 E N 0.052 120.310 120.200 0.096 0.000 2.107 53 E HA -0.130 4.225 4.350 0.009 0.000 0.191 53 E C 2.376 179.120 176.600 0.240 0.000 0.982 53 E CA 1.302 57.857 56.400 0.258 0.000 0.809 53 E CB -0.238 29.614 29.700 0.254 0.000 0.756 53 E HN 0.824 nan 8.360 nan 0.000 0.459 54 S N 0.585 116.339 115.700 0.090 0.000 2.368 54 S HA -0.229 4.247 4.470 0.009 0.000 0.224 54 S C 1.973 176.601 174.600 0.047 0.000 1.029 54 S CA 1.323 59.544 58.200 0.036 0.000 0.988 54 S CB -0.473 62.702 63.200 -0.041 0.000 0.838 54 S HN 0.302 nan 8.310 nan 0.000 0.462 55 H N 0.793 119.829 119.070 -0.057 0.000 2.289 55 H HA -0.095 4.466 4.556 0.009 0.000 0.296 55 H C 0.712 175.975 175.328 -0.108 0.000 1.091 55 H CA 2.235 58.225 56.048 -0.096 0.000 1.274 55 H CB -0.409 29.277 29.762 -0.127 0.000 1.364 55 H HN 0.523 nan 8.280 nan 0.000 0.490 56 Y N -0.146 120.308 120.300 0.257 0.000 2.583 56 Y HA 0.381 4.935 4.550 0.008 0.000 0.294 56 Y C 1.865 177.935 175.900 0.284 0.000 1.170 56 Y CA 0.177 58.458 58.100 0.302 0.000 1.265 56 Y CB -0.449 38.329 38.460 0.530 0.000 1.119 56 Y HN 0.362 nan 8.280 nan 0.000 0.522 57 A N 0.536 123.498 122.820 0.237 0.000 1.986 57 A HA -0.295 4.031 4.320 0.009 0.000 0.220 57 A C 2.161 179.711 177.584 -0.057 0.000 1.171 57 A CA 2.121 54.205 52.037 0.079 0.000 0.640 57 A CB -0.455 18.558 19.000 0.023 0.000 0.811 57 A HN 0.680 nan 8.150 nan 0.000 0.451 58 E N -1.334 118.804 120.200 -0.104 0.000 2.265 58 E HA -0.224 4.132 4.350 0.009 0.000 0.196 58 E C 1.112 177.589 176.600 -0.204 0.000 0.996 58 E CA 1.337 57.618 56.400 -0.197 0.000 0.832 58 E CB -0.437 29.104 29.700 -0.264 0.000 0.756 58 E HN 0.722 nan 8.360 nan 0.000 0.491 59 H N 1.333 120.434 119.070 0.053 0.000 2.551 59 H HA 0.105 4.666 4.556 0.009 0.000 0.271 59 H C 1.599 176.686 175.328 -0.402 0.000 0.984 59 H CA 0.856 56.883 56.048 -0.035 0.000 1.164 59 H CB 0.178 30.071 29.762 0.218 0.000 1.437 59 H HN 0.348 nan 8.280 nan 0.000 0.550 60 K N 1.185 121.195 120.400 -0.650 0.000 2.127 60 K HA -0.231 4.094 4.320 0.009 0.000 0.212 60 K C 0.712 176.850 176.600 -0.770 0.000 1.050 60 K CA 1.856 57.374 56.287 -1.281 0.000 0.929 60 K CB -0.225 31.868 32.500 -0.679 0.000 0.715 60 K HN 0.337 nan 8.250 nan 0.000 0.457 61 E N 0.601 120.568 120.200 -0.388 0.000 2.465 61 E HA 0.103 4.458 4.350 0.009 0.000 0.195 61 E C -0.293 176.187 176.600 -0.200 0.000 1.028 61 E CA -0.384 55.875 56.400 -0.236 0.000 0.899 61 E CB 0.487 30.097 29.700 -0.150 0.000 1.032 61 E HN 0.186 nan 8.360 nan 0.000 0.468 62 R N 1.152 121.477 120.500 -0.292 0.000 2.390 62 R HA 0.118 4.463 4.340 0.009 0.000 0.291 62 R C -1.728 174.318 176.300 -0.423 0.000 1.070 62 R CA -2.085 53.756 56.100 -0.433 0.000 1.014 62 R CB 0.075 29.842 30.300 -0.887 0.000 1.007 62 R HN -0.071 nan 8.270 nan 0.000 0.466 63 P HA -0.141 nan 4.420 nan 0.000 0.220 63 P C 0.745 178.034 177.300 -0.019 0.000 1.144 63 P CA 1.332 64.391 63.100 -0.067 0.000 0.800 63 P CB -0.064 31.655 31.700 0.032 0.000 0.772 64 F N -4.730 115.255 119.950 0.058 0.000 2.749 64 F HA 0.299 4.832 4.527 0.010 0.000 0.300 64 F C 1.861 177.710 175.800 0.081 0.000 1.103 64 F CA -0.761 57.260 58.000 0.034 0.000 1.342 64 F CB -1.383 37.600 39.000 -0.028 0.000 1.098 64 F HN -0.265 nan 8.300 nan 0.000 0.586 65 F N 2.784 122.527 119.950 -0.345 0.000 2.063 65 F HA -0.140 4.392 4.527 0.009 0.000 0.298 65 F C 2.414 178.237 175.800 0.038 0.000 1.105 65 F CA 1.869 59.794 58.000 -0.126 0.000 1.215 65 F CB -0.906 38.004 39.000 -0.150 0.000 0.972 65 F HN 0.119 nan 8.300 nan 0.000 0.483 66 G N -0.843 107.974 108.800 0.028 0.000 2.491 66 G HA2 -0.259 3.706 3.960 0.009 0.000 0.218 66 G HA3 -0.259 3.706 3.960 0.009 0.000 0.218 66 G C 1.937 176.814 174.900 -0.038 0.000 1.180 66 G CA 0.889 45.971 45.100 -0.030 0.000 0.774 66 G HN 0.689 nan 8.290 nan 0.000 0.562 67 G N 0.379 109.202 108.800 0.038 0.000 2.408 67 G HA2 -0.068 3.897 3.960 0.009 0.000 0.217 67 G HA3 -0.068 3.897 3.960 0.009 0.000 0.217 67 G C 1.717 176.675 174.900 0.098 0.000 1.150 67 G CA 1.023 46.165 45.100 0.071 0.000 0.776 67 G HN 0.381 nan 8.290 nan 0.000 0.542 68 L N 1.041 122.318 121.223 0.090 0.000 1.970 68 L HA -0.040 4.305 4.340 0.009 0.000 0.212 68 L C 3.002 179.908 176.870 0.061 0.000 1.071 68 L CA 1.600 56.495 54.840 0.092 0.000 0.751 68 L CB -0.916 41.173 42.059 0.051 0.000 0.889 68 L HN 0.095 nan 8.230 nan 0.000 0.432 69 V N -0.570 119.265 119.914 -0.132 0.000 2.332 69 V HA -0.306 3.820 4.120 0.009 0.000 0.248 69 V C 2.588 178.660 176.094 -0.037 0.000 1.055 69 V CA 1.920 64.138 62.300 -0.137 0.000 1.038 69 V CB -0.918 30.653 31.823 -0.419 0.000 0.651 69 V HN 0.532 nan 8.190 nan 0.000 0.450 70 S N -0.328 115.368 115.700 -0.007 0.000 2.382 70 S HA -0.177 4.299 4.470 0.009 0.000 0.228 70 S C 1.747 176.395 174.600 0.080 0.000 1.027 70 S CA 1.865 60.085 58.200 0.033 0.000 0.991 70 S CB -0.430 62.803 63.200 0.056 0.000 0.823 70 S HN 0.640 nan 8.310 nan 0.000 0.469 71 F N 2.044 121.995 119.950 0.002 0.000 2.098 71 F HA 0.044 4.575 4.527 0.007 0.000 0.294 71 F C 1.913 177.742 175.800 0.048 0.000 1.107 71 F CA 0.755 58.768 58.000 0.022 0.000 1.234 71 F CB -0.585 38.426 39.000 0.019 0.000 1.002 71 F HN 0.121 nan 8.300 nan 0.000 0.472 72 I N 0.696 121.136 120.570 -0.218 0.000 2.423 72 I HA -0.251 3.924 4.170 0.009 0.000 0.254 72 I C 2.208 178.221 176.117 -0.173 0.000 1.151 72 I CA 2.183 63.354 61.300 -0.215 0.000 1.421 72 I CB -0.586 37.497 38.000 0.138 0.000 1.079 72 I HN 0.445 nan 8.210 nan 0.000 0.431 73 T N -3.144 111.337 114.554 -0.122 0.000 3.081 73 T HA 0.051 4.407 4.350 0.009 0.000 0.250 73 T C 1.780 176.423 174.700 -0.095 0.000 1.100 73 T CA 0.530 62.576 62.100 -0.091 0.000 1.038 73 T CB -0.646 68.185 68.868 -0.062 0.000 0.962 73 T HN 0.434 nan 8.240 nan 0.000 0.516 74 S N 0.272 115.893 115.700 -0.133 0.000 2.561 74 S HA 0.482 4.957 4.470 0.009 0.000 0.225 74 S C 1.025 175.572 174.600 -0.089 0.000 0.977 74 S CA 0.077 58.226 58.200 -0.085 0.000 0.926 74 S CB -0.275 62.899 63.200 -0.042 0.000 0.769 74 S HN 0.932 nan 8.310 nan 0.000 0.533 75 G N 0.781 109.502 108.800 -0.132 0.000 2.495 75 G HA2 0.519 4.484 3.960 0.009 0.000 0.294 75 G HA3 0.519 4.484 3.960 0.009 0.000 0.294 75 G C -3.558 171.292 174.900 -0.084 0.000 1.397 75 G CA -1.181 43.867 45.100 -0.087 0.000 0.790 75 G HN 0.033 nan 8.290 nan 0.000 0.486 76 P HA 0.361 nan 4.420 nan 0.000 0.268 76 P C -0.403 176.881 177.300 -0.026 0.000 1.205 76 P CA -0.052 63.034 63.100 -0.024 0.000 0.771 76 P CB 1.499 33.193 31.700 -0.009 0.000 0.858 77 V N 3.928 123.845 119.914 0.006 0.000 2.628 77 V HA 0.265 4.390 4.120 0.009 0.000 0.306 77 V C 0.223 176.333 176.094 0.025 0.000 1.045 77 V CA -0.781 61.530 62.300 0.019 0.000 0.905 77 V CB 2.405 34.281 31.823 0.089 0.000 0.997 77 V HN 0.237 nan 8.190 nan 0.000 0.436 78 V N 4.196 124.108 119.914 -0.004 0.000 2.334 78 V HA 0.704 4.830 4.120 0.009 0.000 0.281 78 V C 0.386 176.461 176.094 -0.033 0.000 1.016 78 V CA -0.366 61.940 62.300 0.009 0.000 0.832 78 V CB 1.377 33.210 31.823 0.017 0.000 0.999 78 V HN 0.992 nan 8.190 nan 0.000 0.439 79 A N 7.769 130.606 122.820 0.029 0.000 2.312 79 A HA 1.022 5.347 4.320 0.009 0.000 0.326 79 A C -0.339 177.402 177.584 0.261 0.000 1.172 79 A CA -0.541 51.523 52.037 0.044 0.000 0.821 79 A CB 1.158 20.249 19.000 0.153 0.000 1.166 79 A HN 0.984 nan 8.150 nan 0.000 0.493 80 M N 1.423 121.089 119.600 0.111 0.000 2.578 80 M HA 0.732 5.218 4.480 0.009 0.000 0.276 80 M C -1.806 174.421 176.300 -0.122 0.000 1.245 80 M CA -0.834 54.474 55.300 0.015 0.000 0.871 80 M CB 1.638 34.160 32.600 -0.130 0.000 1.722 80 M HN 0.917 nan 8.290 nan 0.000 0.473 81 V N 1.796 121.494 119.914 -0.359 0.000 2.588 81 V HA 0.767 4.893 4.120 0.009 0.000 0.304 81 V C -2.242 173.580 176.094 -0.453 0.000 1.042 81 V CA -0.277 61.849 62.300 -0.291 0.000 0.877 81 V CB 2.125 33.799 31.823 -0.248 0.000 0.996 81 V HN 0.807 nan 8.190 nan 0.000 0.425 82 F N 4.232 124.057 119.950 -0.209 0.000 2.482 82 F HA 0.652 5.185 4.527 0.011 0.000 0.331 82 F C 0.178 175.855 175.800 -0.205 0.000 1.115 82 F CA -0.343 57.540 58.000 -0.194 0.000 0.955 82 F CB 2.023 40.860 39.000 -0.272 0.000 1.136 82 F HN 0.635 nan 8.300 nan 0.000 0.452 83 E N 1.887 122.138 120.200 0.084 0.000 2.222 83 E HA 0.743 5.099 4.350 0.009 0.000 0.267 83 E C -0.596 176.113 176.600 0.182 0.000 0.884 83 E CA -0.661 55.763 56.400 0.041 0.000 0.764 83 E CB 1.987 31.707 29.700 0.032 0.000 1.169 83 E HN 0.869 nan 8.360 nan 0.000 0.413 84 G N 2.831 111.711 108.800 0.134 0.000 2.325 84 G HA2 0.042 4.007 3.960 0.009 0.000 0.297 84 G HA3 0.042 4.007 3.960 0.009 0.000 0.297 84 G C -1.496 173.606 174.900 0.337 0.000 1.448 84 G CA -1.016 44.352 45.100 0.446 0.000 0.838 84 G HN 0.490 nan 8.290 nan 0.000 0.579 85 K N 0.091 120.799 120.400 0.513 0.000 2.451 85 K HA 0.415 4.740 4.320 0.009 0.000 0.280 85 K C 1.362 178.164 176.600 0.336 0.000 1.020 85 K CA 1.025 57.520 56.287 0.346 0.000 1.008 85 K CB 0.111 32.867 32.500 0.427 0.000 0.917 85 K HN 2.088 nan 8.250 nan 0.000 0.478 86 G N 2.983 111.888 108.800 0.175 0.000 2.296 86 G HA2 -0.294 3.672 3.960 0.009 0.000 0.282 86 G HA3 -0.294 3.672 3.960 0.009 0.000 0.282 86 G C 0.665 175.617 174.900 0.086 0.000 1.014 86 G CA 0.490 45.667 45.100 0.129 0.000 0.812 86 G HN 0.583 nan 8.290 nan 0.000 0.508 87 V N -0.702 119.160 119.914 -0.086 0.000 2.453 87 V HA -0.224 3.902 4.120 0.009 0.000 0.252 87 V C 2.760 178.698 176.094 -0.260 0.000 1.068 87 V CA 2.746 64.733 62.300 -0.522 0.000 1.070 87 V CB -0.166 31.156 31.823 -0.836 0.000 0.664 87 V HN 0.419 nan 8.190 nan 0.000 0.461 88 V N 0.278 120.118 119.914 -0.122 0.000 2.229 88 V HA -0.202 3.923 4.120 0.009 0.000 0.243 88 V C 2.769 178.848 176.094 -0.025 0.000 1.042 88 V CA 2.261 64.518 62.300 -0.071 0.000 1.000 88 V CB -1.311 30.491 31.823 -0.035 0.000 0.637 88 V HN 0.625 nan 8.190 nan 0.000 0.446 89 A N -0.711 122.115 122.820 0.010 0.000 1.902 89 A HA -0.241 4.084 4.320 0.009 0.000 0.217 89 A C 2.566 180.187 177.584 0.061 0.000 1.181 89 A CA 2.352 54.410 52.037 0.035 0.000 0.623 89 A CB -0.862 18.162 19.000 0.041 0.000 0.818 89 A HN 0.490 nan 8.150 nan 0.000 0.443 90 S N -0.456 115.303 115.700 0.099 0.000 2.368 90 S HA -0.025 4.450 4.470 0.009 0.000 0.225 90 S C 2.149 176.868 174.600 0.197 0.000 1.030 90 S CA 1.544 59.853 58.200 0.180 0.000 0.999 90 S CB -0.458 62.957 63.200 0.358 0.000 0.844 90 S HN 0.814 nan 8.310 nan 0.000 0.459 91 A N 2.040 124.944 122.820 0.140 0.000 1.930 91 A HA -0.001 4.324 4.320 0.009 0.000 0.217 91 A C 2.248 179.914 177.584 0.136 0.000 1.175 91 A CA 0.926 53.087 52.037 0.207 0.000 0.627 91 A CB -0.513 18.453 19.000 -0.058 0.000 0.815 91 A HN 0.440 nan 8.150 nan 0.000 0.443 92 R N -0.845 119.689 120.500 0.057 0.000 2.081 92 R HA -0.117 4.228 4.340 0.009 0.000 0.235 92 R C 2.081 178.412 176.300 0.051 0.000 1.131 92 R CA 1.485 57.607 56.100 0.037 0.000 0.960 92 R CB -1.154 29.157 30.300 0.018 0.000 0.856 92 R HN 0.567 nan 8.270 nan 0.000 0.436 93 L N 0.719 121.977 121.223 0.059 0.000 2.056 93 L HA -0.071 4.274 4.340 0.009 0.000 0.207 93 L C 2.209 179.098 176.870 0.032 0.000 1.078 93 L CA 1.608 56.474 54.840 0.043 0.000 0.749 93 L CB -0.340 41.746 42.059 0.044 0.000 0.901 93 L HN 0.070 nan 8.230 nan 0.000 0.433 94 M N -1.200 118.429 119.600 0.050 0.000 2.358 94 M HA -0.188 4.297 4.480 0.009 0.000 0.264 94 M C 2.127 178.436 176.300 0.015 0.000 1.064 94 M CA 1.607 56.906 55.300 -0.002 0.000 1.093 94 M CB -0.312 32.253 32.600 -0.060 0.000 1.401 94 M HN 0.315 nan 8.290 nan 0.000 0.440 95 I N -0.683 119.927 120.570 0.066 0.000 2.277 95 I HA -0.005 4.171 4.170 0.009 0.000 0.243 95 I C 1.465 177.607 176.117 0.041 0.000 1.094 95 I CA 1.090 62.434 61.300 0.072 0.000 1.393 95 I CB -0.099 37.947 38.000 0.078 0.000 1.078 95 I HN 0.492 nan 8.210 nan 0.000 0.417 96 G N 0.132 108.948 108.800 0.028 0.000 2.358 96 G HA2 -0.098 3.867 3.960 0.009 0.000 0.198 96 G HA3 -0.098 3.867 3.960 0.009 0.000 0.198 96 G C -0.568 174.343 174.900 0.018 0.000 1.220 96 G CA -0.238 44.870 45.100 0.013 0.000 1.187 96 G HN 0.377 nan 8.290 nan 0.000 0.544 97 V N -2.826 117.096 119.914 0.013 0.000 3.204 97 V HA 0.850 4.975 4.120 0.009 0.000 0.316 97 V C 1.619 177.721 176.094 0.013 0.000 1.160 97 V CA 0.859 63.168 62.300 0.015 0.000 1.044 97 V CB 0.823 32.651 31.823 0.008 0.000 1.136 97 V HN 1.373 nan 8.190 nan 0.000 0.455 98 T N 0.380 114.939 114.554 0.008 0.000 2.684 98 T HA -0.171 4.185 4.350 0.009 0.000 0.267 98 T C 0.957 175.639 174.700 -0.031 0.000 1.036 98 T CA 2.129 64.223 62.100 -0.010 0.000 1.148 98 T CB -0.576 68.272 68.868 -0.034 0.000 0.863 98 T HN 0.841 nan 8.240 nan 0.000 0.436 99 N N 2.419 121.100 118.700 -0.031 0.000 2.401 99 N HA 0.075 4.820 4.740 0.009 0.000 0.255 99 N C -2.252 173.245 175.510 -0.022 0.000 1.110 99 N CA -1.854 51.174 53.050 -0.036 0.000 0.949 99 N CB 1.448 39.914 38.487 -0.035 0.000 1.110 99 N HN -0.015 nan 8.380 nan 0.000 0.490 100 P HA -0.095 nan 4.420 nan 0.000 0.225 100 P C 1.012 178.302 177.300 -0.016 0.000 1.148 100 P CA 0.791 63.887 63.100 -0.007 0.000 0.779 100 P CB 0.306 32.010 31.700 0.007 0.000 0.780 101 L N -1.105 120.106 121.223 -0.021 0.000 2.109 101 L HA -0.015 4.330 4.340 0.009 0.000 0.207 101 L C 2.135 178.991 176.870 -0.023 0.000 1.086 101 L CA 1.264 56.091 54.840 -0.023 0.000 0.760 101 L CB -0.771 41.275 42.059 -0.023 0.000 0.910 101 L HN -0.066 nan 8.230 nan 0.000 0.437 102 A N -1.271 121.537 122.820 -0.021 0.000 2.307 102 A HA 0.156 4.481 4.320 0.009 0.000 0.218 102 A C 0.855 178.428 177.584 -0.019 0.000 1.228 102 A CA -0.062 51.964 52.037 -0.018 0.000 0.857 102 A CB -0.117 18.875 19.000 -0.014 0.000 0.897 102 A HN 0.217 nan 8.150 nan 0.000 0.495 103 S N 1.140 116.827 115.700 -0.021 0.000 2.513 103 S HA 0.528 5.003 4.470 0.009 0.000 0.276 103 S C 0.582 175.161 174.600 -0.036 0.000 1.254 103 S CA -0.221 57.965 58.200 -0.023 0.000 1.053 103 S CB 1.085 64.274 63.200 -0.018 0.000 0.958 103 S HN 0.670 nan 8.310 nan 0.000 0.491 104 A N 5.516 128.316 122.820 -0.034 0.000 2.531 104 A HA 0.362 4.687 4.320 0.009 0.000 0.236 104 A C -2.259 175.286 177.584 -0.065 0.000 1.062 104 A CA -0.981 51.030 52.037 -0.044 0.000 0.760 104 A CB -0.587 18.391 19.000 -0.036 0.000 0.995 104 A HN 0.490 nan 8.150 nan 0.000 0.501 105 P HA 0.261 nan 4.420 nan 0.000 0.266 105 P C 1.021 178.259 177.300 -0.103 0.000 1.195 105 P CA 1.431 64.471 63.100 -0.101 0.000 0.768 105 P CB 0.742 32.389 31.700 -0.089 0.000 0.838 106 G N 1.375 110.093 108.800 -0.137 0.000 2.254 106 G HA2 -0.232 3.733 3.960 0.009 0.000 0.225 106 G HA3 -0.232 3.733 3.960 0.009 0.000 0.225 106 G C 0.348 175.175 174.900 -0.122 0.000 1.003 106 G CA 0.265 45.289 45.100 -0.126 0.000 0.622 106 G HN 0.894 nan 8.290 nan 0.000 0.507 107 S N 0.287 115.924 115.700 -0.105 0.000 2.592 107 S HA 0.656 5.131 4.470 0.009 0.000 0.271 107 S C 1.643 176.201 174.600 -0.070 0.000 1.326 107 S CA -0.011 58.146 58.200 -0.071 0.000 1.024 107 S CB 1.431 64.606 63.200 -0.043 0.000 0.921 107 S HN 0.443 nan 8.310 nan 0.000 0.527 108 I N 1.516 122.089 120.570 0.005 0.000 2.163 108 I HA -0.173 4.003 4.170 0.009 0.000 0.243 108 I C 2.971 179.177 176.117 0.148 0.000 1.085 108 I CA 1.442 62.822 61.300 0.132 0.000 1.347 108 I CB -0.331 37.789 38.000 0.200 0.000 1.044 108 I HN 0.695 nan 8.210 nan 0.000 0.408 109 R N 0.493 121.045 120.500 0.087 0.000 2.075 109 R HA -0.085 4.261 4.340 0.009 0.000 0.232 109 R C 2.448 178.750 176.300 0.003 0.000 1.126 109 R CA 1.390 57.534 56.100 0.073 0.000 0.963 109 R CB -0.783 29.547 30.300 0.049 0.000 0.858 109 R HN 0.467 nan 8.270 nan 0.000 0.435 110 G N 0.818 109.590 108.800 -0.046 0.000 2.450 110 G HA2 -0.257 3.708 3.960 0.009 0.000 0.220 110 G HA3 -0.257 3.708 3.960 0.009 0.000 0.220 110 G C 0.759 175.561 174.900 -0.163 0.000 1.130 110 G CA 1.156 46.204 45.100 -0.086 0.000 0.760 110 G HN 0.245 nan 8.290 nan 0.000 0.557 111 D N -0.675 119.542 120.400 -0.306 0.000 2.301 111 D HA 0.105 4.751 4.640 0.009 0.000 0.206 111 D C 1.306 177.205 176.300 -0.668 0.000 0.979 111 D CA 0.431 54.071 54.000 -0.600 0.000 0.874 111 D CB 0.055 40.227 40.800 -1.047 0.000 0.968 111 D HN 0.395 nan 8.370 nan 0.000 0.510 112 F N -0.279 119.667 119.950 -0.008 0.000 2.767 112 F HA 0.386 4.903 4.527 -0.016 0.000 0.323 112 F C 1.255 177.054 175.800 -0.002 0.000 1.091 112 F CA -0.445 57.554 58.000 -0.002 0.000 1.192 112 F CB 0.669 39.673 39.000 0.005 0.000 1.056 112 F HN -0.214 nan 8.300 nan 0.000 0.571 113 G N -0.475 108.409 108.800 0.139 0.000 2.600 113 G HA2 0.551 4.516 3.960 0.009 0.000 0.303 113 G HA3 0.551 4.516 3.960 0.009 0.000 0.303 113 G C -0.204 174.715 174.900 0.031 0.000 1.253 113 G CA -0.317 44.833 45.100 0.083 0.000 0.974 113 G HN -0.156 nan 8.290 nan 0.000 0.483 114 V N -0.735 119.187 119.914 0.012 0.000 3.159 114 V HA 0.210 4.335 4.120 0.009 0.000 0.234 114 V C -0.123 175.956 176.094 -0.025 0.000 1.313 114 V CA 0.564 62.859 62.300 -0.008 0.000 1.271 114 V CB 0.953 32.773 31.823 -0.004 0.000 1.053 114 V HN 0.574 nan 8.190 nan 0.000 0.476 115 D N -0.138 120.240 120.400 -0.036 0.000 2.168 115 D HA 0.357 5.002 4.640 0.009 0.000 0.246 115 D C 0.996 177.247 176.300 -0.083 0.000 1.050 115 D CA 0.024 53.985 54.000 -0.064 0.000 0.857 115 D CB 2.341 43.091 40.800 -0.083 0.000 1.169 115 D HN -0.101 nan 8.370 nan 0.000 0.453 116 V N 3.251 123.105 119.914 -0.101 0.000 2.332 116 V HA -0.155 3.971 4.120 0.009 0.000 0.248 116 V C 2.317 178.307 176.094 -0.173 0.000 1.055 116 V CA 2.297 64.517 62.300 -0.133 0.000 1.038 116 V CB -0.744 30.983 31.823 -0.161 0.000 0.651 116 V HN 0.760 nan 8.190 nan 0.000 0.450 117 G N -0.270 108.408 108.800 -0.203 0.000 2.471 117 G HA2 -0.155 3.810 3.960 0.009 0.000 0.219 117 G HA3 -0.155 3.810 3.960 0.009 0.000 0.219 117 G C 1.246 175.952 174.900 -0.325 0.000 1.125 117 G CA 0.176 45.119 45.100 -0.262 0.000 0.775 117 G HN 0.386 nan 8.290 nan 0.000 0.548 118 R N 0.912 121.273 120.500 -0.232 0.000 2.997 118 R HA 0.099 4.444 4.340 0.009 0.000 0.358 118 R C 0.126 176.403 176.300 -0.038 0.000 1.191 118 R CA -0.323 55.665 56.100 -0.187 0.000 1.113 118 R CB -0.020 30.179 30.300 -0.169 0.000 1.433 118 R HN 0.447 nan 8.270 nan 0.000 0.584 119 N N 0.717 119.415 118.700 -0.004 0.000 2.410 119 N HA -0.002 4.743 4.740 0.009 0.000 0.231 119 N C 0.867 176.438 175.510 0.102 0.000 1.172 119 N CA -0.197 52.880 53.050 0.045 0.000 0.849 119 N CB -0.425 38.073 38.487 0.019 0.000 1.116 119 N HN 0.298 nan 8.380 nan 0.000 0.485 120 I N -2.110 118.535 120.570 0.126 0.000 3.793 120 I HA -0.394 3.782 4.170 0.009 0.000 0.157 120 I C 0.496 176.692 176.117 0.132 0.000 0.438 120 I CA 1.672 63.052 61.300 0.135 0.000 1.221 120 I CB -0.911 37.158 38.000 0.115 0.000 1.062 120 I HN 0.484 nan 8.210 nan 0.000 0.236 121 I N -1.651 119.001 120.570 0.136 0.000 2.894 121 I HA 0.500 4.675 4.170 0.009 0.000 0.302 121 I C -0.506 175.704 176.117 0.156 0.000 1.188 121 I CA -0.817 60.552 61.300 0.115 0.000 1.014 121 I CB 1.962 40.017 38.000 0.091 0.000 1.242 121 I HN 0.129 nan 8.210 nan 0.000 0.430 122 H N 4.253 123.344 119.070 0.036 0.000 2.524 122 H HA 0.826 5.387 4.556 0.009 0.000 0.353 122 H C -0.879 174.431 175.328 -0.030 0.000 1.136 122 H CA -0.354 55.749 56.048 0.092 0.000 1.193 122 H CB 2.041 31.907 29.762 0.174 0.000 1.558 122 H HN 0.700 nan 8.280 nan 0.000 0.515 123 G N 2.243 110.598 108.800 -0.741 0.000 2.662 123 G HA2 0.402 4.367 3.960 0.009 0.000 0.302 123 G HA3 0.402 4.367 3.960 0.009 0.000 0.302 123 G C -1.110 173.436 174.900 -0.591 0.000 1.389 123 G CA -0.836 43.951 45.100 -0.523 0.000 0.998 123 G HN 0.725 nan 8.290 nan 0.000 0.502 124 S N 0.699 116.256 115.700 -0.238 0.000 2.568 124 S HA 0.161 4.636 4.470 0.009 0.000 0.282 124 S C 0.745 175.327 174.600 -0.029 0.000 1.338 124 S CA 0.130 58.334 58.200 0.007 0.000 1.045 124 S CB 1.348 64.634 63.200 0.143 0.000 0.873 124 S HN 0.814 nan 8.310 nan 0.000 0.516 125 D N -0.794 119.623 120.400 0.028 0.000 2.363 125 D HA 0.138 4.783 4.640 0.009 0.000 0.214 125 D C 0.311 176.632 176.300 0.034 0.000 1.093 125 D CA -0.136 53.882 54.000 0.031 0.000 0.837 125 D CB -0.106 40.732 40.800 0.063 0.000 0.948 125 D HN 0.460 nan 8.370 nan 0.000 0.507 126 S N -2.235 113.485 115.700 0.034 0.000 2.611 126 S HA 0.227 4.702 4.470 0.009 0.000 0.270 126 S C 0.463 175.080 174.600 0.029 0.000 1.131 126 S CA -0.400 57.818 58.200 0.029 0.000 0.826 126 S CB 1.028 64.247 63.200 0.031 0.000 1.095 126 S HN -0.211 nan 8.310 nan 0.000 0.461 127 V N 1.751 121.678 119.914 0.022 0.000 2.343 127 V HA -0.152 3.974 4.120 0.009 0.000 0.247 127 V C 2.480 178.589 176.094 0.025 0.000 1.051 127 V CA 2.740 65.052 62.300 0.019 0.000 1.036 127 V CB -1.339 30.492 31.823 0.013 0.000 0.654 127 V HN 0.924 nan 8.190 nan 0.000 0.451 128 E N 1.252 121.467 120.200 0.024 0.000 2.023 128 E HA -0.215 4.141 4.350 0.009 0.000 0.196 128 E C 2.380 178.999 176.600 0.030 0.000 1.003 128 E CA 1.925 58.338 56.400 0.023 0.000 0.809 128 E CB -0.896 28.816 29.700 0.019 0.000 0.755 128 E HN 0.728 nan 8.360 nan 0.000 0.449 129 S N 0.559 116.282 115.700 0.038 0.000 2.402 129 S HA 0.006 4.482 4.470 0.009 0.000 0.229 129 S C 2.177 176.829 174.600 0.087 0.000 1.021 129 S CA 0.829 59.060 58.200 0.052 0.000 0.974 129 S CB -0.397 62.837 63.200 0.056 0.000 0.800 129 S HN 0.323 nan 8.310 nan 0.000 0.484 130 A N 2.962 125.834 122.820 0.087 0.000 1.877 130 A HA -0.096 4.229 4.320 0.009 0.000 0.216 130 A C 2.191 179.836 177.584 0.102 0.000 1.186 130 A CA 1.650 53.758 52.037 0.118 0.000 0.620 130 A CB -0.992 18.052 19.000 0.073 0.000 0.822 130 A HN 0.526 nan 8.150 nan 0.000 0.443 131 N N -0.396 118.341 118.700 0.061 0.000 2.069 131 N HA -0.183 4.562 4.740 0.009 0.000 0.191 131 N C 1.877 177.413 175.510 0.044 0.000 1.031 131 N CA 1.645 54.722 53.050 0.044 0.000 0.852 131 N CB -0.474 38.029 38.487 0.027 0.000 1.018 131 N HN 0.640 nan 8.380 nan 0.000 0.423 132 R N 1.240 121.763 120.500 0.039 0.000 2.062 132 R HA -0.055 4.291 4.340 0.009 0.000 0.231 132 R C 1.737 178.060 176.300 0.039 0.000 1.136 132 R CA 1.441 57.558 56.100 0.027 0.000 0.948 132 R CB -0.061 30.247 30.300 0.013 0.000 0.845 132 R HN 0.298 nan 8.270 nan 0.000 0.430 133 E N 0.326 120.563 120.200 0.061 0.000 2.110 133 E HA -0.185 4.170 4.350 0.009 0.000 0.193 133 E C 2.078 178.646 176.600 -0.053 0.000 0.988 133 E CA 1.430 57.863 56.400 0.055 0.000 0.804 133 E CB -0.118 29.661 29.700 0.132 0.000 0.745 133 E HN 0.434 nan 8.360 nan 0.000 0.458 134 I N 1.273 121.865 120.570 0.037 0.000 2.127 134 I HA -0.304 3.872 4.170 0.009 0.000 0.241 134 I C 2.603 178.810 176.117 0.150 0.000 1.075 134 I CA 1.157 62.529 61.300 0.119 0.000 1.334 134 I CB -0.407 37.664 38.000 0.119 0.000 1.040 134 I HN 0.095 nan 8.210 nan 0.000 0.405 135 A N 0.467 123.337 122.820 0.084 0.000 1.933 135 A HA -0.209 4.116 4.320 0.009 0.000 0.218 135 A C 2.236 179.833 177.584 0.023 0.000 1.175 135 A CA 1.509 53.580 52.037 0.057 0.000 0.628 135 A CB -0.710 18.306 19.000 0.027 0.000 0.814 135 A HN 0.387 nan 8.150 nan 0.000 0.444 136 L N -1.964 119.262 121.223 0.004 0.000 2.027 136 L HA -0.036 4.309 4.340 0.009 0.000 0.206 136 L C 1.977 178.731 176.870 -0.193 0.000 1.074 136 L CA 1.796 56.576 54.840 -0.099 0.000 0.745 136 L CB -0.627 41.387 42.059 -0.076 0.000 0.898 136 L HN 0.579 nan 8.230 nan 0.000 0.433 137 W N -1.980 119.128 121.300 -0.320 0.000 2.812 137 W HA 0.204 4.871 4.660 0.012 0.000 0.263 137 W C 0.267 176.465 176.519 -0.535 0.000 1.284 137 W CA -0.282 56.783 57.345 -0.467 0.000 1.430 137 W CB -0.072 28.949 29.460 -0.733 0.000 1.088 137 W HN -0.144 nan 8.180 nan 0.000 0.623 138 F N 0.459 120.451 119.950 0.071 0.000 2.563 138 F HA 0.401 4.932 4.527 0.008 0.000 0.316 138 F C 0.307 176.114 175.800 0.012 0.000 1.076 138 F CA -1.584 56.446 58.000 0.050 0.000 0.921 138 F CB 1.380 40.413 39.000 0.055 0.000 1.209 138 F HN -0.542 nan 8.300 nan 0.000 0.462 139 K N 3.569 124.090 120.400 0.201 0.000 2.144 139 K HA 0.273 4.598 4.320 0.009 0.000 0.270 139 K C -1.817 174.858 176.600 0.126 0.000 1.005 139 K CA -1.552 54.799 56.287 0.106 0.000 0.932 139 K CB 0.825 33.361 32.500 0.059 0.000 1.021 139 K HN 0.239 nan 8.250 nan 0.000 0.462 140 P HA -0.205 nan 4.420 nan 0.000 0.228 140 P C 0.257 177.579 177.300 0.037 0.000 1.151 140 P CA 1.240 64.369 63.100 0.047 0.000 0.770 140 P CB 0.244 31.961 31.700 0.027 0.000 0.786 141 E N 0.254 120.483 120.200 0.048 0.000 2.478 141 E HA -0.056 4.299 4.350 0.009 0.000 0.194 141 E C 1.250 177.879 176.600 0.049 0.000 1.045 141 E CA 0.464 56.886 56.400 0.037 0.000 0.868 141 E CB -0.340 29.379 29.700 0.031 0.000 0.885 141 E HN 0.352 nan 8.360 nan 0.000 0.505 142 E N 0.651 120.904 120.200 0.089 0.000 2.340 142 E HA 0.177 4.532 4.350 0.009 0.000 0.194 142 E C 0.346 176.954 176.600 0.012 0.000 0.996 142 E CA 0.000 56.481 56.400 0.135 0.000 0.869 142 E CB 0.397 30.315 29.700 0.364 0.000 0.835 142 E HN 0.192 nan 8.360 nan 0.000 0.493 143 L N 2.049 123.247 121.223 -0.040 0.000 2.307 143 L HA 0.320 4.666 4.340 0.009 0.000 0.282 143 L C 0.058 176.880 176.870 -0.080 0.000 1.051 143 L CA -0.629 54.134 54.840 -0.129 0.000 0.804 143 L CB 1.097 43.082 42.059 -0.123 0.000 1.197 143 L HN -0.035 nan 8.230 nan 0.000 0.431 144 L N 1.775 122.937 121.223 -0.100 0.000 2.464 144 L HA 0.180 4.526 4.340 0.009 0.000 0.264 144 L C 1.318 178.157 176.870 -0.052 0.000 1.199 144 L CA 0.040 54.841 54.840 -0.065 0.000 0.818 144 L CB 1.007 43.027 42.059 -0.065 0.000 1.102 144 L HN 0.817 nan 8.230 nan 0.000 0.473 145 T N -3.686 110.848 114.554 -0.034 0.000 2.999 145 T HA 0.104 4.460 4.350 0.009 0.000 0.247 145 T C 0.644 175.331 174.700 -0.022 0.000 1.012 145 T CA -0.291 61.793 62.100 -0.026 0.000 1.048 145 T CB 0.221 69.079 68.868 -0.018 0.000 1.020 145 T HN 0.309 nan 8.240 nan 0.000 0.478 146 E N 2.690 122.879 120.200 -0.018 0.000 1.802 146 E HA 0.386 4.742 4.350 0.009 0.000 0.265 146 E C -0.870 175.725 176.600 -0.008 0.000 1.168 146 E CA -0.117 56.276 56.400 -0.011 0.000 1.033 146 E CB 0.533 30.228 29.700 -0.007 0.000 1.095 146 E HN 0.323 nan 8.360 nan 0.000 0.436 147 V N 3.233 123.143 119.914 -0.007 0.000 2.427 147 V HA 0.300 4.425 4.120 0.009 0.000 0.286 147 V C 0.506 176.611 176.094 0.018 0.000 1.034 147 V CA -0.541 61.762 62.300 0.005 0.000 0.893 147 V CB 1.640 33.464 31.823 0.001 0.000 0.982 147 V HN 0.318 nan 8.190 nan 0.000 0.452 148 K N 6.498 126.921 120.400 0.039 0.000 2.756 148 K HA 0.419 4.744 4.320 0.009 0.000 0.218 148 K C -2.742 173.912 176.600 0.090 0.000 1.057 148 K CA -1.044 55.277 56.287 0.057 0.000 1.056 148 K CB 2.011 34.535 32.500 0.040 0.000 1.235 148 K HN 0.545 nan 8.250 nan 0.000 0.547 149 P HA 0.211 nan 4.420 nan 0.000 0.312 149 P C -0.644 176.737 177.300 0.135 0.000 1.308 149 P CA -0.682 62.523 63.100 0.176 0.000 0.743 149 P CB 0.494 32.381 31.700 0.313 0.000 1.364 150 N N 0.224 118.984 118.700 0.100 0.000 2.530 150 N HA 0.099 4.844 4.740 0.009 0.000 0.273 150 N C -1.760 173.798 175.510 0.080 0.000 1.173 150 N CA -1.530 51.557 53.050 0.060 0.000 0.967 150 N CB 0.508 39.005 38.487 0.016 0.000 1.109 150 N HN 0.108 nan 8.380 nan 0.000 0.453 151 P HA 0.041 nan 4.420 nan 0.000 0.234 151 P C 0.327 177.655 177.300 0.046 0.000 1.167 151 P CA 0.736 63.882 63.100 0.078 0.000 0.763 151 P CB 0.318 32.051 31.700 0.055 0.000 0.835 152 N N -0.837 117.869 118.700 0.010 0.000 2.461 152 N HA 0.075 4.820 4.740 0.009 0.000 0.188 152 N C 1.320 176.780 175.510 -0.082 0.000 1.134 152 N CA 0.555 53.589 53.050 -0.026 0.000 0.878 152 N CB -0.008 38.462 38.487 -0.029 0.000 0.972 152 N HN 0.276 nan 8.380 nan 0.000 0.456 153 L N -1.090 120.063 121.223 -0.117 0.000 2.388 153 L HA 0.157 4.503 4.340 0.009 0.000 0.209 153 L C -0.273 176.298 176.870 -0.498 0.000 1.061 153 L CA 0.413 55.047 54.840 -0.344 0.000 0.834 153 L CB 0.166 41.937 42.059 -0.480 0.000 1.029 153 L HN -0.040 nan 8.230 nan 0.000 0.473 154 Y N 0.179 120.480 120.300 0.002 0.000 2.377 154 Y HA 0.330 4.886 4.550 0.011 0.000 0.339 154 Y C 0.416 176.321 175.900 0.008 0.000 1.011 154 Y CA -1.226 56.880 58.100 0.010 0.000 1.093 154 Y CB 1.148 39.622 38.460 0.023 0.000 1.201 154 Y HN -0.071 nan 8.280 nan 0.000 0.455 155 E N 0.000 120.297 120.200 0.162 0.000 2.725 155 E HA 0.000 4.355 4.350 0.009 0.000 0.291 155 E CA 0.000 56.456 56.400 0.094 0.000 0.976 155 E CB 0.000 29.739 29.700 0.065 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440