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 2ody_1_D DATA FIRST_RESID 16 DATA SEQUENCE IVEGQDAEVG LSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTVDDLL DATA SEQUENCE VRIGKHSRTR YRKVEKISML DKIYIHPRYN WENLDRDIAL LKLKRPIELS DATA SEQUENCE DYIHPVCLPD KQTLLHAGFK GRVTGWGNRR ETWEVQPSVL QVVNLPLVER DATA SEQUENCE PVcKASTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVID 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.161 176.117 0.074 0.000 1.063 16 I CA 0.000 61.344 61.300 0.073 0.000 1.566 16 I CB 0.000 38.023 38.000 0.038 0.000 1.214 17 V N 5.867 125.831 119.914 0.084 0.000 2.465 17 V HA 0.410 4.530 4.120 -0.000 0.000 0.279 17 V C 0.963 177.100 176.094 0.073 0.000 1.045 17 V CA -0.237 62.109 62.300 0.077 0.000 0.938 17 V CB 1.125 32.995 31.823 0.078 0.000 0.986 17 V HN 0.867 nan 8.190 nan 0.000 0.467 18 E N 1.563 121.798 120.200 0.059 0.000 2.791 18 E HA -0.182 4.168 4.350 -0.000 0.000 0.271 18 E C 0.630 177.261 176.600 0.053 0.000 1.044 18 E CA 0.994 57.425 56.400 0.051 0.000 0.814 18 E CB -1.198 28.533 29.700 0.051 0.000 1.400 18 E HN 1.005 nan 8.360 nan 0.000 0.423 19 G N 0.154 108.983 108.800 0.048 0.000 2.641 19 G HA2 0.561 4.521 3.960 -0.000 0.000 0.239 19 G HA3 0.561 4.521 3.960 -0.000 0.000 0.239 19 G C 0.111 175.026 174.900 0.024 0.000 1.402 19 G CA 0.189 45.312 45.100 0.039 0.000 1.046 19 G HN 0.141 nan 8.290 nan 0.000 0.565 20 Q N -0.962 118.845 119.800 0.012 0.000 2.501 20 Q HA 0.355 4.695 4.340 -0.000 0.000 0.288 20 Q C -1.809 174.187 176.000 -0.006 0.000 1.051 20 Q CA -0.917 54.891 55.803 0.008 0.000 0.788 20 Q CB 1.618 30.364 28.738 0.013 0.000 1.469 20 Q HN 0.290 nan 8.270 nan 0.000 0.416 21 D N 1.381 121.781 120.400 0.001 0.000 2.487 21 D HA 0.281 4.921 4.640 -0.000 0.000 0.243 21 D C -0.422 175.889 176.300 0.019 0.000 1.154 21 D CA 0.562 54.563 54.000 0.001 0.000 0.876 21 D CB 0.921 41.735 40.800 0.023 0.000 1.161 21 D HN 0.624 nan 8.370 nan 0.000 0.478 22 A N 3.272 126.101 122.820 0.015 0.000 2.340 22 A HA 0.211 4.531 4.320 -0.000 0.000 0.268 22 A C 0.511 178.180 177.584 0.142 0.000 1.100 22 A CA -0.503 51.553 52.037 0.031 0.000 0.803 22 A CB 0.351 19.327 19.000 -0.040 0.000 1.043 22 A HN 0.532 nan 8.150 nan 0.000 0.488 23 E N 0.524 120.744 120.200 0.033 0.000 2.404 23 E HA 0.243 4.593 4.350 -0.000 0.000 0.261 23 E C -0.357 176.178 176.600 -0.109 0.000 1.074 23 E CA -0.356 56.032 56.400 -0.019 0.000 0.917 23 E CB 0.636 30.305 29.700 -0.050 0.000 0.965 23 E HN 0.420 nan 8.360 nan 0.000 0.433 24 V N 2.726 122.472 119.914 -0.280 0.000 2.584 24 V HA 0.052 4.172 4.120 -0.000 0.000 0.303 24 V C 1.401 177.409 176.094 -0.143 0.000 1.035 24 V CA 1.698 63.791 62.300 -0.344 0.000 1.172 24 V CB 0.068 31.719 31.823 -0.286 0.000 0.896 24 V HN 1.057 nan 8.190 nan 0.000 0.486 25 G N 3.804 112.552 108.800 -0.087 0.000 2.162 25 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.260 25 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.260 25 G C 0.544 175.282 174.900 -0.269 0.000 0.976 25 G CA 0.420 45.435 45.100 -0.141 0.000 0.655 25 G HN 0.785 nan 8.290 nan 0.000 0.533 26 L N 0.851 121.924 121.223 -0.251 0.000 2.083 26 L HA 0.347 4.687 4.340 -0.000 0.000 0.209 26 L C 1.785 178.307 176.870 -0.580 0.000 1.083 26 L CA 2.763 57.406 54.840 -0.327 0.000 0.752 26 L CB 0.167 42.090 42.059 -0.226 0.000 0.899 26 L HN 0.601 nan 8.230 nan 0.000 0.433 27 S N -0.782 114.541 115.700 -0.628 0.000 2.204 27 S HA 0.383 4.853 4.470 -0.000 0.000 0.147 27 S C -1.983 172.008 174.600 -1.014 0.000 1.711 27 S CA -0.991 56.608 58.200 -1.002 0.000 1.274 27 S CB 0.358 63.227 63.200 -0.551 0.000 1.257 27 S HN 0.122 nan 8.310 nan 0.000 0.404 28 P HA 0.053 nan 4.420 nan 0.000 0.230 28 P C 0.732 177.893 177.300 -0.232 0.000 1.158 28 P CA 0.416 63.221 63.100 -0.491 0.000 0.769 28 P CB -0.356 31.128 31.700 -0.359 0.000 0.807 29 W N -0.674 120.654 121.300 0.046 0.000 3.139 29 W HA 0.353 5.013 4.660 -0.000 0.000 0.260 29 W C 0.649 177.219 176.519 0.085 0.000 1.312 29 W CA -0.578 56.811 57.345 0.073 0.000 1.606 29 W CB -1.509 27.989 29.460 0.064 0.000 1.118 29 W HN -0.134 nan 8.180 nan 0.000 0.675 30 Q N 2.228 122.084 119.800 0.093 0.000 2.289 30 Q HA 0.307 4.647 4.340 -0.000 0.000 0.273 30 Q C -0.793 175.366 176.000 0.265 0.000 1.029 30 Q CA 0.204 56.100 55.803 0.155 0.000 0.896 30 Q CB 0.911 29.622 28.738 -0.043 0.000 1.182 30 Q HN 0.110 nan 8.270 nan 0.000 0.385 31 V N 5.717 125.821 119.914 0.316 0.000 2.604 31 V HA 0.402 4.522 4.120 -0.000 0.000 0.305 31 V C -0.317 176.021 176.094 0.408 0.000 1.043 31 V CA -0.856 61.633 62.300 0.314 0.000 0.888 31 V CB 1.823 33.784 31.823 0.231 0.000 0.995 31 V HN 0.941 nan 8.190 nan 0.000 0.429 32 M N 4.821 124.601 119.600 0.301 0.000 2.113 32 M HA 0.511 4.991 4.480 -0.000 0.000 0.352 32 M C -1.190 175.207 176.300 0.162 0.000 1.170 32 M CA -0.775 54.642 55.300 0.195 0.000 1.053 32 M CB 1.031 33.499 32.600 -0.221 0.000 1.601 32 M HN 0.616 nan 8.290 nan 0.000 0.459 33 L N 6.629 127.962 121.223 0.184 0.000 2.281 33 L HA 0.435 4.775 4.340 -0.000 0.000 0.285 33 L C -1.737 175.236 176.870 0.171 0.000 1.074 33 L CA 0.411 55.343 54.840 0.153 0.000 0.817 33 L CB 0.472 42.600 42.059 0.114 0.000 1.168 33 L HN 0.657 nan 8.230 nan 0.000 0.434 34 F N 5.337 125.279 119.950 -0.013 0.000 2.507 34 F HA 0.567 5.094 4.527 -0.000 0.000 0.325 34 F C 0.312 176.094 175.800 -0.029 0.000 1.116 34 F CA -0.611 57.366 58.000 -0.037 0.000 0.930 34 F CB 1.104 40.066 39.000 -0.065 0.000 1.146 34 F HN 0.570 nan 8.300 nan 0.000 0.447 35 R N 1.769 121.937 120.500 -0.553 0.000 2.542 35 R HA 0.394 4.734 4.340 -0.000 0.000 0.227 35 R C -0.333 175.682 176.300 -0.474 0.000 1.257 35 R CA -0.605 55.264 56.100 -0.386 0.000 1.053 35 R CB 0.935 31.045 30.300 -0.317 0.000 1.463 35 R HN 0.634 nan 8.270 nan 0.000 0.550 36 S N 1.743 117.384 115.700 -0.100 0.000 2.481 36 S HA 0.143 4.613 4.470 -0.000 0.000 0.282 36 S C -1.949 172.598 174.600 -0.087 0.000 1.243 36 S CA -1.384 56.767 58.200 -0.081 0.000 1.078 36 S CB 0.256 63.428 63.200 -0.046 0.000 0.916 36 S HN 0.305 nan 8.310 nan 0.000 0.495 37 P HA 0.119 nan 4.420 nan 0.000 0.272 37 P C -0.845 176.344 177.300 -0.184 0.000 1.223 37 P CA -0.414 62.624 63.100 -0.105 0.000 0.784 37 P CB 0.392 32.040 31.700 -0.086 0.000 0.923 38 Q N 1.579 121.273 119.800 -0.176 0.000 2.262 38 Q HA 0.108 4.448 4.340 -0.000 0.000 0.272 38 Q C 0.214 175.984 176.000 -0.383 0.000 1.076 38 Q CA 0.636 56.247 55.803 -0.320 0.000 0.905 38 Q CB 0.109 28.835 28.738 -0.019 0.000 1.182 38 Q HN 0.493 nan 8.270 nan 0.000 0.390 39 E N 1.602 121.386 120.200 -0.693 0.000 2.375 39 E HA 0.304 4.653 4.350 -0.000 0.000 0.280 39 E C -1.424 174.916 176.600 -0.434 0.000 0.972 39 E CA -1.037 55.120 56.400 -0.405 0.000 0.782 39 E CB 0.842 30.409 29.700 -0.222 0.000 1.229 39 E HN 0.309 nan 8.360 nan 0.000 0.439 40 L N 3.270 124.411 121.223 -0.137 0.000 2.433 40 L HA 0.165 4.505 4.340 -0.000 0.000 0.275 40 L C -0.147 176.717 176.870 -0.010 0.000 1.128 40 L CA 0.191 55.028 54.840 -0.005 0.000 0.875 40 L CB 0.214 42.321 42.059 0.080 0.000 1.171 40 L HN 0.826 nan 8.230 nan 0.000 0.463 41 L N 3.947 125.169 121.223 -0.002 0.000 2.168 41 L HA 0.175 4.515 4.340 -0.000 0.000 0.203 41 L C 0.448 177.357 176.870 0.065 0.000 1.078 41 L CA 0.306 55.154 54.840 0.014 0.000 0.780 41 L CB 0.039 42.093 42.059 -0.008 0.000 0.939 41 L HN 0.649 nan 8.230 nan 0.000 0.451 42 c N -2.006 116.655 118.600 0.101 0.000 3.275 42 c HA 0.539 5.109 4.570 -0.000 0.000 0.340 42 c C 0.414 174.621 174.090 0.196 0.000 1.366 42 c CA -1.180 55.224 56.329 0.124 0.000 1.227 42 c CB 0.907 43.449 42.510 0.054 0.000 1.512 42 c HN 0.436 nan 8.230 nan 0.000 0.461 43 G N 0.237 109.164 108.800 0.212 0.000 2.557 43 G HA2 0.852 4.812 3.960 -0.000 0.000 0.292 43 G HA3 0.852 4.812 3.960 -0.000 0.000 0.292 43 G C -0.502 174.522 174.900 0.207 0.000 1.237 43 G CA 0.486 45.740 45.100 0.257 0.000 0.978 43 G HN 1.732 nan 8.290 nan 0.000 0.498 44 A N -1.065 121.893 122.820 0.230 0.000 2.511 44 A HA 0.812 5.132 4.320 -0.000 0.000 0.293 44 A C -0.451 177.276 177.584 0.238 0.000 1.098 44 A CA 0.135 52.299 52.037 0.211 0.000 0.643 44 A CB 0.904 20.019 19.000 0.193 0.000 1.302 44 A HN 2.058 nan 8.150 nan 0.000 0.446 45 S N -0.259 115.582 115.700 0.236 0.000 2.549 45 S HA 0.719 5.189 4.470 -0.000 0.000 0.280 45 S C -0.935 173.815 174.600 0.251 0.000 1.109 45 S CA -0.670 57.690 58.200 0.267 0.000 0.905 45 S CB 1.437 64.789 63.200 0.253 0.000 1.081 45 S HN 1.033 nan 8.310 nan 0.000 0.477 46 L N 3.224 124.616 121.223 0.282 0.000 2.313 46 L HA 0.417 4.757 4.340 -0.000 0.000 0.282 46 L C 0.619 177.621 176.870 0.221 0.000 1.092 46 L CA -0.402 54.584 54.840 0.243 0.000 0.831 46 L CB 0.872 43.077 42.059 0.243 0.000 1.159 46 L HN 0.970 nan 8.230 nan 0.000 0.442 47 I N 0.419 121.106 120.570 0.196 0.000 4.181 47 I HA 0.226 4.396 4.170 -0.000 0.000 0.331 47 I C 0.529 176.727 176.117 0.136 0.000 1.312 47 I CA -0.099 61.289 61.300 0.146 0.000 1.146 47 I CB 0.679 38.761 38.000 0.137 0.000 1.074 47 I HN 0.546 nan 8.210 nan 0.000 0.402 48 S N 0.544 116.346 115.700 0.170 0.000 2.724 48 S HA 0.209 4.679 4.470 -0.000 0.000 0.278 48 S C -0.181 174.488 174.600 0.114 0.000 1.190 48 S CA 0.054 58.337 58.200 0.139 0.000 0.860 48 S CB 0.809 64.133 63.200 0.207 0.000 1.206 48 S HN 0.261 nan 8.310 nan 0.000 0.507 49 D N -0.371 120.077 120.400 0.080 0.000 2.363 49 D HA 0.116 4.756 4.640 -0.000 0.000 0.226 49 D C 1.037 177.350 176.300 0.021 0.000 1.020 49 D CA 0.325 54.352 54.000 0.044 0.000 0.892 49 D CB -0.191 40.622 40.800 0.022 0.000 0.900 49 D HN 0.538 nan 8.370 nan 0.000 0.531 50 R N -2.217 118.298 120.500 0.024 0.000 2.582 50 R HA 0.231 4.571 4.340 -0.000 0.000 0.285 50 R C -0.631 175.482 176.300 -0.311 0.000 0.940 50 R CA -0.339 55.665 56.100 -0.160 0.000 1.072 50 R CB 0.635 30.787 30.300 -0.248 0.000 1.527 50 R HN 0.014 nan 8.270 nan 0.000 0.538 51 W N 0.600 121.931 121.300 0.052 0.000 2.656 51 W HA 0.575 5.235 4.660 -0.000 0.000 0.327 51 W C -0.737 175.834 176.519 0.087 0.000 1.041 51 W CA -0.731 56.652 57.345 0.064 0.000 1.229 51 W CB 1.834 31.317 29.460 0.039 0.000 1.397 51 W HN -0.353 nan 8.180 nan 0.000 0.479 52 V N 4.700 124.825 119.914 0.350 0.000 2.588 52 V HA 0.437 4.557 4.120 -0.000 0.000 0.304 52 V C -0.965 175.304 176.094 0.292 0.000 1.042 52 V CA -1.049 61.412 62.300 0.268 0.000 0.877 52 V CB 1.679 33.618 31.823 0.193 0.000 0.996 52 V HN 0.337 nan 8.190 nan 0.000 0.425 53 L N 4.313 125.688 121.223 0.254 0.000 2.317 53 L HA 0.876 5.216 4.340 -0.000 0.000 0.281 53 L C -0.010 176.988 176.870 0.213 0.000 1.024 53 L CA 0.915 55.903 54.840 0.247 0.000 0.810 53 L CB 1.861 44.056 42.059 0.227 0.000 1.240 53 L HN 0.857 nan 8.230 nan 0.000 0.427 54 T N 2.732 117.403 114.554 0.194 0.000 2.681 54 T HA 0.815 5.165 4.350 -0.000 0.000 0.296 54 T C -1.271 173.482 174.700 0.090 0.000 1.157 54 T CA -0.037 62.146 62.100 0.138 0.000 1.025 54 T CB 1.179 70.114 68.868 0.111 0.000 1.441 54 T HN 0.832 nan 8.240 nan 0.000 0.504 55 A N 0.490 123.316 122.820 0.009 0.000 2.316 55 A HA 0.724 5.044 4.320 -0.000 0.000 0.284 55 A C 1.462 178.942 177.584 -0.172 0.000 1.115 55 A CA 0.277 52.273 52.037 -0.068 0.000 0.812 55 A CB 0.262 19.180 19.000 -0.136 0.000 1.064 55 A HN 1.159 nan 8.150 nan 0.000 0.489 56 A N 0.874 123.535 122.820 -0.265 0.000 1.930 56 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 56 A C 1.790 179.123 177.584 -0.418 0.000 1.175 56 A CA 1.730 53.475 52.037 -0.486 0.000 0.627 56 A CB -0.973 17.360 19.000 -1.111 0.000 0.815 56 A HN 1.091 nan 8.150 nan 0.000 0.443 57 H N -1.799 117.120 119.070 -0.252 0.000 2.546 57 H HA -0.046 4.510 4.556 -0.000 0.000 0.277 57 H C 1.666 177.018 175.328 0.040 0.000 1.004 57 H CA 1.272 57.340 56.048 0.034 0.000 1.231 57 H CB -0.616 29.261 29.762 0.191 0.000 1.382 57 H HN 0.415 nan 8.280 nan 0.000 0.580 58 c N 1.084 119.451 118.600 -0.388 0.000 2.448 58 c HA 0.189 4.759 4.570 -0.000 0.000 0.280 58 c C 1.435 175.483 174.090 -0.071 0.000 1.398 58 c CA -0.103 56.093 56.329 -0.221 0.000 1.774 58 c CB -0.733 41.651 42.510 -0.210 0.000 1.888 58 c HN 0.340 nan 8.230 nan 0.000 0.519 59 L N 0.203 121.389 121.223 -0.061 0.000 2.332 59 L HA 0.434 4.774 4.340 -0.000 0.000 0.269 59 L C 0.774 177.639 176.870 -0.007 0.000 1.016 59 L CA -0.143 54.682 54.840 -0.025 0.000 0.809 59 L CB 1.237 43.286 42.059 -0.016 0.000 1.280 59 L HN 0.120 nan 8.230 nan 0.000 0.447 60 T N -2.615 111.927 114.554 -0.020 0.000 2.884 60 T HA 0.263 4.613 4.350 -0.000 0.000 0.277 60 T C 1.128 175.816 174.700 -0.020 0.000 0.976 60 T CA -0.232 61.855 62.100 -0.022 0.000 0.956 60 T CB 1.290 70.145 68.868 -0.023 0.000 1.113 60 T HN 0.428 nan 8.240 nan 0.000 0.554 61 V N -1.289 118.610 119.914 -0.026 0.000 2.759 61 V HA -0.025 4.095 4.120 -0.000 0.000 0.256 61 V C 1.670 177.754 176.094 -0.016 0.000 1.080 61 V CA 1.483 63.770 62.300 -0.023 0.000 1.101 61 V CB -1.012 30.790 31.823 -0.035 0.000 0.698 61 V HN 0.778 nan 8.190 nan 0.000 0.477 62 D N 0.856 121.246 120.400 -0.017 0.000 2.224 62 D HA -0.109 4.531 4.640 -0.000 0.000 0.205 62 D C 1.606 177.899 176.300 -0.012 0.000 0.965 62 D CA 1.470 55.461 54.000 -0.014 0.000 0.852 62 D CB -0.120 40.670 40.800 -0.017 0.000 0.947 62 D HN 0.522 nan 8.370 nan 0.000 0.494 63 D N 0.126 120.517 120.400 -0.014 0.000 2.289 63 D HA 0.069 4.709 4.640 -0.000 0.000 0.207 63 D C 0.757 177.050 176.300 -0.012 0.000 0.966 63 D CA 0.389 54.378 54.000 -0.019 0.000 0.868 63 D CB 0.880 41.664 40.800 -0.027 0.000 0.943 63 D HN 0.235 nan 8.370 nan 0.000 0.514 64 L N 0.174 121.401 121.223 0.006 0.000 2.354 64 L HA 0.519 4.859 4.340 -0.000 0.000 0.264 64 L C -0.541 176.366 176.870 0.061 0.000 1.008 64 L CA -0.840 54.019 54.840 0.031 0.000 0.819 64 L CB 2.435 44.509 42.059 0.026 0.000 1.339 64 L HN -0.314 nan 8.230 nan 0.000 0.420 65 L N 1.520 122.814 121.223 0.117 0.000 2.333 65 L HA 0.758 5.098 4.340 -0.000 0.000 0.263 65 L C -0.606 176.330 176.870 0.110 0.000 1.014 65 L CA -1.208 53.694 54.840 0.104 0.000 0.820 65 L CB 2.434 44.562 42.059 0.115 0.000 1.352 65 L HN 0.379 nan 8.230 nan 0.000 0.421 66 V N -0.948 119.006 119.914 0.066 0.000 2.483 66 V HA 0.633 4.753 4.120 -0.000 0.000 0.295 66 V C -0.466 175.641 176.094 0.022 0.000 1.035 66 V CA -0.724 61.617 62.300 0.069 0.000 0.896 66 V CB 1.518 33.386 31.823 0.076 0.000 0.986 66 V HN 0.703 nan 8.190 nan 0.000 0.447 67 R N 4.831 125.333 120.500 0.004 0.000 2.360 67 R HA 0.702 5.042 4.340 -0.000 0.000 0.318 67 R C -1.148 175.161 176.300 0.016 0.000 0.950 67 R CA -0.477 55.589 56.100 -0.057 0.000 0.837 67 R CB 1.981 32.160 30.300 -0.201 0.000 1.165 67 R HN 0.779 nan 8.270 nan 0.000 0.458 68 I N 0.065 120.659 120.570 0.039 0.000 2.603 68 I HA 0.358 4.528 4.170 -0.000 0.000 0.300 68 I C 1.019 177.188 176.117 0.088 0.000 1.017 68 I CA -0.620 60.737 61.300 0.095 0.000 1.098 68 I CB 2.115 40.174 38.000 0.098 0.000 1.279 68 I HN 0.864 nan 8.210 nan 0.000 0.437 69 G N 3.347 112.224 108.800 0.128 0.000 2.136 69 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.242 69 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.242 69 G C 0.148 175.106 174.900 0.097 0.000 0.989 69 G CA -0.258 44.918 45.100 0.127 0.000 0.682 69 G HN 0.604 nan 8.290 nan 0.000 0.522 70 K N -0.641 119.856 120.400 0.162 0.000 2.237 70 K HA 0.440 4.760 4.320 -0.000 0.000 0.270 70 K C 0.944 177.785 176.600 0.400 0.000 1.015 70 K CA -0.363 56.029 56.287 0.175 0.000 0.949 70 K CB 0.946 33.441 32.500 -0.008 0.000 0.976 70 K HN 0.417 nan 8.250 nan 0.000 0.472 71 H N 0.053 119.236 119.070 0.188 0.000 2.143 71 H HA 0.055 4.611 4.556 -0.000 0.000 0.238 71 H C 0.227 175.752 175.328 0.329 0.000 0.914 71 H CA -0.011 56.174 56.048 0.228 0.000 1.154 71 H CB 0.758 30.557 29.762 0.062 0.000 1.359 71 H HN 0.549 nan 8.280 nan 0.000 0.493 72 S N 1.070 116.830 115.700 0.100 0.000 2.560 72 S HA -0.006 4.464 4.470 -0.000 0.000 0.284 72 S C 1.372 175.942 174.600 -0.049 0.000 1.327 72 S CA -0.174 58.032 58.200 0.010 0.000 1.055 72 S CB 0.967 64.162 63.200 -0.009 0.000 0.868 72 S HN 0.521 nan 8.310 nan 0.000 0.506 73 R N 1.897 122.366 120.500 -0.053 0.000 2.092 73 R HA -0.070 4.269 4.340 -0.000 0.000 0.231 73 R C 1.835 177.978 176.300 -0.261 0.000 1.119 73 R CA 2.081 58.000 56.100 -0.301 0.000 0.970 73 R CB -0.456 29.835 30.300 -0.016 0.000 0.864 73 R HN 0.868 nan 8.270 nan 0.000 0.440 74 T N -2.792 111.688 114.554 -0.123 0.000 2.999 74 T HA 0.252 4.602 4.350 -0.000 0.000 0.247 74 T C 0.860 175.522 174.700 -0.064 0.000 1.012 74 T CA -0.451 61.602 62.100 -0.079 0.000 1.048 74 T CB 0.110 68.958 68.868 -0.033 0.000 1.020 74 T HN 0.042 nan 8.240 nan 0.000 0.478 75 R N 1.016 121.483 120.500 -0.056 0.000 2.643 75 R HA 0.346 4.686 4.340 -0.000 0.000 0.270 75 R C -0.009 176.282 176.300 -0.016 0.000 1.061 75 R CA -0.448 55.634 56.100 -0.030 0.000 1.107 75 R CB 0.258 30.534 30.300 -0.040 0.000 0.999 75 R HN 0.386 nan 8.270 nan 0.000 0.460 76 Y N 1.806 122.038 120.300 -0.114 0.000 2.421 76 Y HA 0.386 4.936 4.550 -0.000 0.000 0.366 76 Y C -0.260 175.573 175.900 -0.111 0.000 1.360 76 Y CA -0.934 57.087 58.100 -0.131 0.000 1.663 76 Y CB 0.759 39.150 38.460 -0.116 0.000 1.677 76 Y HN 0.497 nan 8.280 nan 0.000 0.584 77 R N 1.401 121.341 120.500 -0.932 0.000 2.633 77 R HA 0.207 4.547 4.340 -0.000 0.000 0.256 77 R C -0.848 175.241 176.300 -0.351 0.000 1.131 77 R CA -0.285 55.339 56.100 -0.793 0.000 0.994 77 R CB 0.695 30.595 30.300 -0.668 0.000 1.261 77 R HN 0.813 nan 8.270 nan 0.000 0.446 78 K N 0.825 121.103 120.400 -0.204 0.000 3.472 78 K HA -0.215 4.105 4.320 -0.000 0.000 0.315 78 K C 0.238 176.768 176.600 -0.117 0.000 1.320 78 K CA 1.160 57.382 56.287 -0.109 0.000 0.962 78 K CB -1.094 31.355 32.500 -0.086 0.000 1.251 78 K HN 0.405 nan 8.250 nan 0.000 0.443 79 V N 0.027 119.824 119.914 -0.195 0.000 3.134 79 V HA -0.026 4.094 4.120 -0.000 0.000 0.222 79 V C 0.827 176.824 176.094 -0.161 0.000 1.247 79 V CA 0.906 63.038 62.300 -0.279 0.000 1.281 79 V CB 0.394 31.907 31.823 -0.517 0.000 1.169 79 V HN 0.425 nan 8.190 nan 0.000 0.512 80 E N 1.576 121.687 120.200 -0.149 0.000 2.374 80 E HA 0.364 4.714 4.350 -0.000 0.000 0.260 80 E C -0.828 175.765 176.600 -0.011 0.000 1.101 80 E CA -0.433 55.931 56.400 -0.060 0.000 0.907 80 E CB 0.843 30.502 29.700 -0.069 0.000 1.014 80 E HN 0.316 nan 8.360 nan 0.000 0.427 81 K N 2.022 122.429 120.400 0.012 0.000 2.397 81 K HA 0.403 4.723 4.320 -0.000 0.000 0.253 81 K C -1.113 175.490 176.600 0.004 0.000 0.932 81 K CA -0.739 55.560 56.287 0.020 0.000 0.795 81 K CB 1.554 34.072 32.500 0.031 0.000 1.159 81 K HN 0.419 nan 8.250 nan 0.000 0.424 82 I N 1.422 121.990 120.570 -0.004 0.000 2.354 82 I HA 0.244 4.414 4.170 -0.000 0.000 0.292 82 I C -0.084 176.023 176.117 -0.017 0.000 0.989 82 I CA -0.065 61.216 61.300 -0.031 0.000 1.188 82 I CB 1.863 39.822 38.000 -0.069 0.000 1.342 82 I HN 0.407 nan 8.210 nan 0.000 0.457 83 S N 6.661 122.354 115.700 -0.011 0.000 2.536 83 S HA 0.634 5.104 4.470 -0.000 0.000 0.287 83 S C -0.547 174.051 174.600 -0.003 0.000 1.101 83 S CA -0.750 57.445 58.200 -0.007 0.000 0.950 83 S CB 1.174 64.373 63.200 -0.003 0.000 1.056 83 S HN 0.556 nan 8.310 nan 0.000 0.481 84 M N 3.478 123.071 119.600 -0.011 0.000 2.227 84 M HA 0.476 4.956 4.480 -0.000 0.000 0.316 84 M C -1.099 175.189 176.300 -0.020 0.000 1.144 84 M CA -0.434 54.860 55.300 -0.010 0.000 1.121 84 M CB 0.598 33.188 32.600 -0.017 0.000 1.440 84 M HN 0.592 nan 8.290 nan 0.000 0.473 85 L N 0.991 122.202 121.223 -0.021 0.000 2.344 85 L HA 0.250 4.590 4.340 -0.000 0.000 0.272 85 L C 0.235 177.072 176.870 -0.055 0.000 1.035 85 L CA -0.474 54.343 54.840 -0.037 0.000 0.807 85 L CB 1.325 43.372 42.059 -0.021 0.000 1.237 85 L HN 0.712 nan 8.230 nan 0.000 0.442 86 D N 0.478 120.828 120.400 -0.082 0.000 2.269 86 D HA 0.089 4.729 4.640 -0.000 0.000 0.220 86 D C -0.083 176.162 176.300 -0.091 0.000 0.962 86 D CA 1.201 55.150 54.000 -0.084 0.000 0.884 86 D CB 0.604 41.340 40.800 -0.108 0.000 1.023 86 D HN 0.367 nan 8.370 nan 0.000 0.484 87 K N -0.549 119.781 120.400 -0.116 0.000 2.551 87 K HA 0.475 4.795 4.320 -0.000 0.000 0.269 87 K C -1.364 175.110 176.600 -0.209 0.000 0.949 87 K CA -0.589 55.574 56.287 -0.207 0.000 0.849 87 K CB 2.635 34.948 32.500 -0.311 0.000 1.411 87 K HN -0.121 nan 8.250 nan 0.000 0.432 88 I N 2.844 123.253 120.570 -0.268 0.000 2.362 88 I HA 0.319 4.488 4.170 -0.000 0.000 0.289 88 I C -1.189 174.787 176.117 -0.235 0.000 0.994 88 I CA -0.708 60.517 61.300 -0.126 0.000 1.158 88 I CB 0.863 38.841 38.000 -0.037 0.000 1.315 88 I HN 0.463 nan 8.210 nan 0.000 0.451 89 Y N 6.710 127.142 120.300 0.219 0.000 2.356 89 Y HA 0.549 5.099 4.550 -0.000 0.000 0.334 89 Y C -0.005 176.136 175.900 0.401 0.000 0.958 89 Y CA -0.599 57.670 58.100 0.283 0.000 1.196 89 Y CB 1.107 39.713 38.460 0.243 0.000 1.137 89 Y HN 0.343 nan 8.280 nan 0.000 0.485 90 I N 3.052 123.887 120.570 0.443 0.000 2.437 90 I HA 0.179 4.349 4.170 -0.000 0.000 0.298 90 I C 0.247 176.562 176.117 0.329 0.000 0.984 90 I CA -1.021 60.465 61.300 0.311 0.000 1.214 90 I CB 0.921 39.022 38.000 0.168 0.000 1.365 90 I HN 0.573 nan 8.210 nan 0.000 0.469 91 H N 8.086 127.068 119.070 -0.147 0.000 3.107 91 H HA 0.026 4.582 4.556 -0.000 0.000 0.301 91 H C -1.598 173.728 175.328 -0.004 0.000 0.981 91 H CA -1.043 54.745 56.048 -0.433 0.000 1.443 91 H CB 1.169 30.451 29.762 -0.799 0.000 1.479 91 H HN 0.361 nan 8.280 nan 0.000 0.564 92 P HA -0.092 nan 4.420 nan 0.000 0.222 92 P C 0.508 177.959 177.300 0.252 0.000 1.147 92 P CA 1.096 64.325 63.100 0.215 0.000 0.790 92 P CB 0.308 32.103 31.700 0.159 0.000 0.780 93 R N -1.128 119.617 120.500 0.408 0.000 2.609 93 R HA 0.140 4.480 4.340 -0.000 0.000 0.326 93 R C 0.081 176.419 176.300 0.063 0.000 1.090 93 R CA -0.671 55.547 56.100 0.197 0.000 1.072 93 R CB -0.385 30.012 30.300 0.162 0.000 1.330 93 R HN 0.176 nan 8.270 nan 0.000 0.572 94 Y N 1.566 121.875 120.300 0.016 0.000 2.465 94 Y HA 0.099 4.649 4.550 -0.000 0.000 0.331 94 Y C -0.143 175.755 175.900 -0.002 0.000 1.102 94 Y CA -0.939 57.145 58.100 -0.026 0.000 1.358 94 Y CB 0.389 38.882 38.460 0.054 0.000 1.213 94 Y HN -0.105 nan 8.280 nan 0.000 0.525 95 N N 8.289 126.738 118.700 -0.419 0.000 2.801 95 N HA 0.044 4.784 4.740 -0.000 0.000 0.235 95 N C -0.046 175.029 175.510 -0.725 0.000 1.069 95 N CA -0.668 52.052 53.050 -0.550 0.000 0.946 95 N CB -0.091 38.190 38.487 -0.344 0.000 1.212 95 N HN 0.879 nan 8.380 nan 0.000 0.509 96 W N 3.505 124.272 121.300 -0.888 0.000 3.468 96 W HA 0.131 4.791 4.660 -0.000 0.000 0.327 96 W C 0.855 177.179 176.519 -0.326 0.000 1.259 96 W CA -0.478 56.483 57.345 -0.640 0.000 1.706 96 W CB -0.779 28.390 29.460 -0.484 0.000 1.007 96 W HN 0.582 nan 8.180 nan 0.000 0.764 97 E N 3.134 123.079 120.200 -0.425 0.000 2.755 97 E HA -0.410 3.940 4.350 -0.000 0.000 0.241 97 E C 1.136 177.512 176.600 -0.374 0.000 0.977 97 E CA 3.417 59.612 56.400 -0.342 0.000 1.398 97 E CB -0.644 28.871 29.700 -0.308 0.000 1.343 97 E HN 0.457 nan 8.360 nan 0.000 0.482 98 N N -0.937 117.524 118.700 -0.399 0.000 2.167 98 N HA 0.086 4.826 4.740 -0.000 0.000 0.234 98 N C 0.115 175.303 175.510 -0.537 0.000 1.312 98 N CA 0.533 53.255 53.050 -0.547 0.000 0.861 98 N CB -0.022 38.205 38.487 -0.434 0.000 1.217 98 N HN 0.414 nan 8.380 nan 0.000 0.504 99 L N 0.004 121.038 121.223 -0.314 0.000 3.717 99 L HA -0.229 4.111 4.340 -0.000 0.000 0.414 99 L C -0.623 176.300 176.870 0.088 0.000 1.228 99 L CA 0.620 55.444 54.840 -0.027 0.000 0.918 99 L CB -1.910 40.171 42.059 0.037 0.000 1.865 99 L HN 0.217 nan 8.230 nan 0.000 0.922 100 D N 1.378 121.761 120.400 -0.029 0.000 2.455 100 D HA 0.221 4.861 4.640 -0.000 0.000 0.241 100 D C 0.982 177.297 176.300 0.026 0.000 1.138 100 D CA 0.351 54.349 54.000 -0.002 0.000 0.877 100 D CB 0.439 41.190 40.800 -0.080 0.000 1.187 100 D HN 0.223 nan 8.370 nan 0.000 0.451 101 R N 1.700 122.182 120.500 -0.029 0.000 3.423 101 R HA -0.204 4.136 4.340 -0.000 0.000 0.271 101 R C -0.700 175.578 176.300 -0.038 0.000 1.093 101 R CA 0.458 56.452 56.100 -0.177 0.000 0.730 101 R CB -1.663 28.288 30.300 -0.582 0.000 1.190 101 R HN 0.429 nan 8.270 nan 0.000 0.437 102 D N 1.350 121.806 120.400 0.093 0.000 2.600 102 D HA 0.262 4.901 4.640 -0.000 0.000 0.226 102 D C -0.205 176.084 176.300 -0.018 0.000 1.119 102 D CA 0.296 54.341 54.000 0.076 0.000 1.051 102 D CB 0.048 41.002 40.800 0.257 0.000 1.106 102 D HN 0.382 nan 8.370 nan 0.000 0.491 103 I N 0.843 121.337 120.570 -0.127 0.000 2.722 103 I HA 0.668 4.838 4.170 -0.000 0.000 0.295 103 I C -1.629 174.445 176.117 -0.072 0.000 1.161 103 I CA -0.647 60.617 61.300 -0.060 0.000 1.032 103 I CB 1.763 39.738 38.000 -0.042 0.000 1.244 103 I HN 0.223 nan 8.210 nan 0.000 0.421 104 A N 7.084 129.986 122.820 0.136 0.000 2.574 104 A HA 0.786 5.106 4.320 -0.000 0.000 0.297 104 A C -2.092 175.755 177.584 0.438 0.000 1.062 104 A CA -0.501 51.715 52.037 0.299 0.000 0.686 104 A CB 1.673 20.758 19.000 0.143 0.000 1.285 104 A HN 0.628 nan 8.150 nan 0.000 0.403 105 L N 1.407 122.970 121.223 0.568 0.000 2.346 105 L HA 0.583 4.923 4.340 -0.000 0.000 0.276 105 L C -1.350 175.835 176.870 0.524 0.000 1.006 105 L CA -0.898 54.248 54.840 0.509 0.000 0.817 105 L CB 1.814 44.114 42.059 0.401 0.000 1.272 105 L HN 0.561 nan 8.230 nan 0.000 0.421 106 L N 3.654 125.138 121.223 0.435 0.000 2.325 106 L HA 0.413 4.753 4.340 -0.000 0.000 0.281 106 L C -0.239 176.713 176.870 0.137 0.000 1.004 106 L CA -0.552 54.444 54.840 0.261 0.000 0.823 106 L CB 1.346 43.507 42.059 0.170 0.000 1.236 106 L HN 0.322 nan 8.230 nan 0.000 0.415 107 K N 3.949 124.313 120.400 -0.061 0.000 2.248 107 K HA 0.527 4.847 4.320 -0.000 0.000 0.281 107 K C -0.769 175.658 176.600 -0.288 0.000 1.054 107 K CA -0.162 55.823 56.287 -0.503 0.000 0.903 107 K CB 0.419 32.566 32.500 -0.588 0.000 1.077 107 K HN 0.506 nan 8.250 nan 0.000 0.474 108 L N 4.892 125.939 121.223 -0.294 0.000 2.456 108 L HA 0.101 4.441 4.340 -0.000 0.000 0.272 108 L C 1.574 178.350 176.870 -0.157 0.000 1.189 108 L CA -0.456 54.287 54.840 -0.162 0.000 0.846 108 L CB 0.502 42.491 42.059 -0.117 0.000 1.111 108 L HN 0.685 nan 8.230 nan 0.000 0.475 109 K N 2.237 122.579 120.400 -0.096 0.000 2.113 109 K HA -0.117 4.203 4.320 -0.000 0.000 0.208 109 K C 0.542 177.097 176.600 -0.074 0.000 1.047 109 K CA 1.452 57.693 56.287 -0.077 0.000 0.928 109 K CB 0.036 32.506 32.500 -0.049 0.000 0.716 109 K HN 0.678 nan 8.250 nan 0.000 0.446 110 R N -0.584 119.875 120.500 -0.069 0.000 2.739 110 R HA 0.406 4.746 4.340 -0.000 0.000 0.271 110 R C -3.041 173.226 176.300 -0.055 0.000 1.010 110 R CA -1.955 54.111 56.100 -0.057 0.000 0.897 110 R CB 0.474 30.753 30.300 -0.034 0.000 1.236 110 R HN -0.284 nan 8.270 nan 0.000 0.466 111 P HA 0.086 nan 4.420 nan 0.000 0.267 111 P C -0.201 177.092 177.300 -0.011 0.000 1.205 111 P CA -0.099 62.984 63.100 -0.027 0.000 0.765 111 P CB 0.338 32.030 31.700 -0.014 0.000 0.828 112 I N -0.970 119.599 120.570 -0.002 0.000 2.612 112 I HA 0.391 4.561 4.170 -0.000 0.000 0.295 112 I C 0.185 176.313 176.117 0.017 0.000 1.011 112 I CA -0.799 60.508 61.300 0.012 0.000 1.326 112 I CB 0.837 38.851 38.000 0.024 0.000 1.427 112 I HN 0.212 nan 8.210 nan 0.000 0.537 113 E N 4.671 124.884 120.200 0.022 0.000 2.331 113 E HA 0.396 4.746 4.350 -0.000 0.000 0.272 113 E C -0.811 175.810 176.600 0.035 0.000 1.036 113 E CA -0.574 55.841 56.400 0.025 0.000 0.864 113 E CB 1.440 31.155 29.700 0.026 0.000 1.035 113 E HN 0.458 nan 8.360 nan 0.000 0.408 114 L N 1.866 123.107 121.223 0.031 0.000 2.421 114 L HA 0.360 4.700 4.340 -0.000 0.000 0.263 114 L C 0.566 177.471 176.870 0.057 0.000 1.122 114 L CA -0.148 54.719 54.840 0.044 0.000 0.804 114 L CB 0.929 43.000 42.059 0.020 0.000 1.150 114 L HN 0.690 nan 8.230 nan 0.000 0.457 115 S N -1.489 114.251 115.700 0.067 0.000 2.790 115 S HA 0.263 4.733 4.470 -0.000 0.000 0.292 115 S C 0.036 174.595 174.600 -0.068 0.000 1.197 115 S CA -0.775 57.441 58.200 0.027 0.000 0.851 115 S CB 1.153 64.406 63.200 0.089 0.000 1.217 115 S HN 0.539 nan 8.310 nan 0.000 0.526 116 D N 0.056 120.288 120.400 -0.279 0.000 2.265 116 D HA -0.013 4.627 4.640 -0.000 0.000 0.208 116 D C 0.766 176.688 176.300 -0.629 0.000 0.977 116 D CA 1.638 55.298 54.000 -0.568 0.000 0.871 116 D CB -0.291 39.950 40.800 -0.932 0.000 0.925 116 D HN 0.605 nan 8.370 nan 0.000 0.485 117 Y N -0.782 119.496 120.300 -0.036 0.000 2.442 117 Y HA 0.371 4.921 4.550 -0.000 0.000 0.250 117 Y C 0.691 176.571 175.900 -0.032 0.000 1.113 117 Y CA -0.220 57.846 58.100 -0.056 0.000 1.273 117 Y CB 0.879 39.316 38.460 -0.040 0.000 1.138 117 Y HN -0.200 nan 8.280 nan 0.000 0.522 118 I N 0.353 120.991 120.570 0.112 0.000 2.468 118 I HA 0.338 4.508 4.170 -0.000 0.000 0.284 118 I C -1.348 174.866 176.117 0.162 0.000 1.038 118 I CA -0.493 60.881 61.300 0.123 0.000 1.083 118 I CB 1.614 39.686 38.000 0.120 0.000 1.223 118 I HN 0.041 nan 8.210 nan 0.000 0.443 119 H N 6.992 126.110 119.070 0.079 0.000 3.137 119 H HA 0.346 4.902 4.556 -0.000 0.000 0.336 119 H C -2.885 172.625 175.328 0.303 0.000 1.055 119 H CA -1.014 55.119 56.048 0.141 0.000 1.349 119 H CB 2.885 32.707 29.762 0.100 0.000 1.939 119 H HN 0.211 nan 8.280 nan 0.000 0.487 120 P HA 0.016 nan 4.420 nan 0.000 0.271 120 P C -0.319 177.183 177.300 0.337 0.000 1.218 120 P CA -0.145 63.110 63.100 0.258 0.000 0.780 120 P CB 1.442 33.186 31.700 0.072 0.000 0.901 121 V N 3.306 123.264 119.914 0.072 0.000 2.904 121 V HA 0.167 4.287 4.120 -0.000 0.000 0.305 121 V C 0.055 175.992 176.094 -0.262 0.000 1.067 121 V CA -0.362 61.644 62.300 -0.491 0.000 1.044 121 V CB 1.004 32.181 31.823 -1.077 0.000 1.050 121 V HN 0.690 nan 8.190 nan 0.000 0.475 122 C N 5.558 124.636 119.300 -0.369 0.000 2.534 122 C HA 0.492 4.952 4.460 -0.000 0.000 0.385 122 C C -0.068 174.859 174.990 -0.105 0.000 1.264 122 C CA -0.792 58.050 59.018 -0.293 0.000 2.342 122 C CB 0.279 27.602 27.740 -0.694 0.000 2.564 122 C HN 0.630 nan 8.230 nan 0.000 0.603 123 L N 4.678 125.933 121.223 0.053 0.000 2.309 123 L HA 0.529 4.869 4.340 -0.000 0.000 0.282 123 L C -1.833 175.230 176.870 0.323 0.000 1.036 123 L CA -1.987 52.958 54.840 0.176 0.000 0.806 123 L CB 0.817 42.958 42.059 0.136 0.000 1.220 123 L HN 0.488 nan 8.230 nan 0.000 0.429 124 P HA 0.179 nan 4.420 nan 0.000 0.275 124 P C -1.146 176.279 177.300 0.210 0.000 1.227 124 P CA -0.427 62.803 63.100 0.218 0.000 0.781 124 P CB 0.850 32.598 31.700 0.080 0.000 0.906 125 D N 1.326 121.767 120.400 0.069 0.000 2.506 125 D HA 0.145 4.785 4.640 -0.000 0.000 0.272 125 D C 1.188 177.334 176.300 -0.257 0.000 1.214 125 D CA -0.713 53.337 54.000 0.082 0.000 1.067 125 D CB 0.696 41.535 40.800 0.065 0.000 1.117 125 D HN 0.216 nan 8.370 nan 0.000 0.578 126 K N -1.071 119.227 120.400 -0.172 0.000 2.044 126 K HA -0.276 4.044 4.320 -0.000 0.000 0.210 126 K C 1.966 178.323 176.600 -0.406 0.000 1.049 126 K CA 1.622 57.644 56.287 -0.441 0.000 0.927 126 K CB -0.046 32.450 32.500 -0.007 0.000 0.713 126 K HN 0.286 nan 8.250 nan 0.000 0.443 127 Q N 0.520 120.185 119.800 -0.226 0.000 2.084 127 Q HA -0.047 4.293 4.340 -0.000 0.000 0.202 127 Q C -0.130 175.724 176.000 -0.243 0.000 0.978 127 Q CA 1.357 57.050 55.803 -0.184 0.000 0.844 127 Q CB -0.257 28.412 28.738 -0.114 0.000 0.898 127 Q HN 0.176 nan 8.270 nan 0.000 0.426 128 T N 1.415 115.779 114.554 -0.318 0.000 2.793 128 T HA 0.190 4.540 4.350 -0.000 0.000 0.289 128 T C 0.328 174.804 174.700 -0.374 0.000 0.956 128 T CA 0.388 62.240 62.100 -0.412 0.000 1.177 128 T CB 0.451 68.921 68.868 -0.664 0.000 0.897 128 T HN 0.321 nan 8.240 nan 0.000 0.533 129 L N 2.359 123.595 121.223 0.023 0.000 2.013 129 L HA -0.125 4.215 4.340 -0.000 0.000 0.488 129 L C 0.478 177.358 176.870 0.017 0.000 0.731 129 L CA 0.909 55.818 54.840 0.114 0.000 2.934 129 L CB -1.062 40.965 42.059 -0.052 0.000 0.872 129 L HN 0.643 nan 8.230 nan 0.000 0.691 130 L N 2.263 123.270 121.223 -0.360 0.000 2.387 130 L HA 0.294 4.634 4.340 -0.000 0.000 0.267 130 L C -0.119 176.232 176.870 -0.864 0.000 1.197 130 L CA 0.025 54.544 54.840 -0.536 0.000 1.070 130 L CB -0.241 41.518 42.059 -0.499 0.000 1.349 130 L HN 0.170 nan 8.230 nan 0.000 0.422 131 H N 1.213 120.037 119.070 -0.410 0.000 2.851 131 H HA 0.405 4.961 4.556 -0.000 0.000 0.372 131 H C -0.311 174.737 175.328 -0.467 0.000 1.158 131 H CA -0.927 54.785 56.048 -0.559 0.000 1.159 131 H CB 2.033 31.204 29.762 -0.985 0.000 1.757 131 H HN 0.442 nan 8.280 nan 0.000 0.546 132 A N 0.826 123.521 122.820 -0.208 0.000 2.546 132 A HA 0.401 4.721 4.320 -0.000 0.000 0.243 132 A C 1.411 178.938 177.584 -0.096 0.000 1.063 132 A CA 1.150 53.102 52.037 -0.142 0.000 0.757 132 A CB -0.586 18.346 19.000 -0.114 0.000 0.991 132 A HN 1.118 nan 8.150 nan 0.000 0.503 133 G N 1.409 110.205 108.800 -0.006 0.000 2.284 133 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.230 133 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.230 133 G C 0.067 175.120 174.900 0.256 0.000 1.021 133 G CA 0.077 45.235 45.100 0.096 0.000 0.619 133 G HN 0.674 nan 8.290 nan 0.000 0.510 134 F N 2.614 122.557 119.950 -0.012 0.000 2.495 134 F HA 0.508 5.035 4.527 -0.000 0.000 0.365 134 F C 1.135 176.931 175.800 -0.006 0.000 1.090 134 F CA -0.530 57.465 58.000 -0.009 0.000 1.235 134 F CB 0.817 39.816 39.000 -0.002 0.000 1.119 134 F HN 0.001 nan 8.300 nan 0.000 0.562 135 K N 1.796 122.274 120.400 0.130 0.000 2.130 135 K HA 0.652 4.972 4.320 -0.000 0.000 0.268 135 K C 0.388 177.010 176.600 0.037 0.000 0.983 135 K CA -0.581 55.748 56.287 0.070 0.000 0.893 135 K CB 1.724 34.241 32.500 0.029 0.000 1.066 135 K HN 0.807 nan 8.250 nan 0.000 0.450 136 G N 1.153 109.939 108.800 -0.024 0.000 2.932 136 G HA2 0.531 4.491 3.960 -0.000 0.000 0.283 136 G HA3 0.531 4.491 3.960 -0.000 0.000 0.283 136 G C -1.336 173.233 174.900 -0.552 0.000 1.336 136 G CA -0.617 44.240 45.100 -0.404 0.000 1.056 136 G HN 0.521 nan 8.290 nan 0.000 0.522 137 R N -0.757 119.357 120.500 -0.644 0.000 2.621 137 R HA 0.627 4.967 4.340 -0.000 0.000 0.292 137 R C -1.669 174.403 176.300 -0.381 0.000 0.969 137 R CA -0.437 55.468 56.100 -0.326 0.000 0.887 137 R CB 2.143 32.423 30.300 -0.034 0.000 1.180 137 R HN 0.331 nan 8.270 nan 0.000 0.450 138 V N 3.092 122.893 119.914 -0.189 0.000 2.604 138 V HA 0.516 4.636 4.120 -0.000 0.000 0.305 138 V C -0.300 175.783 176.094 -0.019 0.000 1.043 138 V CA -0.675 61.603 62.300 -0.037 0.000 0.888 138 V CB 1.969 33.862 31.823 0.118 0.000 0.995 138 V HN 0.997 nan 8.190 nan 0.000 0.429 139 T N 0.589 115.133 114.554 -0.017 0.000 2.907 139 T HA 0.966 5.315 4.350 -0.000 0.000 0.292 139 T C -0.124 174.493 174.700 -0.138 0.000 1.043 139 T CA -0.425 61.607 62.100 -0.114 0.000 1.003 139 T CB 2.164 70.925 68.868 -0.178 0.000 1.084 139 T HN 1.368 nan 8.240 nan 0.000 0.483 140 G N -0.292 108.341 108.800 -0.278 0.000 2.368 140 G HA2 0.428 4.388 3.960 -0.000 0.000 0.293 140 G HA3 0.428 4.388 3.960 -0.000 0.000 0.293 140 G C -1.240 173.463 174.900 -0.327 0.000 1.467 140 G CA -0.856 44.089 45.100 -0.259 0.000 0.804 140 G HN 0.670 nan 8.290 nan 0.000 0.535 141 W N 1.010 122.342 121.300 0.054 0.000 2.966 141 W HA 0.372 5.032 4.660 -0.000 0.000 0.406 141 W C 1.036 177.584 176.519 0.047 0.000 1.027 141 W CA -0.132 57.235 57.345 0.036 0.000 1.930 141 W CB 0.923 30.404 29.460 0.034 0.000 1.144 141 W HN 0.798 nan 8.180 nan 0.000 0.626 142 G N 1.075 110.007 108.800 0.220 0.000 2.588 142 G HA2 0.060 4.020 3.960 -0.000 0.000 0.278 142 G HA3 0.060 4.020 3.960 -0.000 0.000 0.278 142 G C 0.065 175.051 174.900 0.143 0.000 1.307 142 G CA -0.669 44.537 45.100 0.177 0.000 1.016 142 G HN 0.064 nan 8.290 nan 0.000 0.503 143 N N -0.708 118.077 118.700 0.143 0.000 2.412 143 N HA 0.042 4.782 4.740 -0.000 0.000 0.254 143 N C 1.146 176.731 175.510 0.126 0.000 1.232 143 N CA -0.065 53.071 53.050 0.142 0.000 0.880 143 N CB 1.128 39.733 38.487 0.197 0.000 1.076 143 N HN 0.398 nan 8.380 nan 0.000 0.458 144 R N 1.492 122.060 120.500 0.113 0.000 2.276 144 R HA 0.123 4.463 4.340 -0.000 0.000 0.196 144 R C 0.127 176.487 176.300 0.100 0.000 0.961 144 R CA 0.699 56.855 56.100 0.094 0.000 1.024 144 R CB 0.298 30.643 30.300 0.075 0.000 0.940 144 R HN 0.482 nan 8.270 nan 0.000 0.480 145 R N -0.925 119.653 120.500 0.130 0.000 2.707 145 R HA 0.090 4.430 4.340 -0.000 0.000 0.272 145 R C 0.094 176.486 176.300 0.152 0.000 1.011 145 R CA -0.523 55.652 56.100 0.125 0.000 0.893 145 R CB 1.592 31.965 30.300 0.122 0.000 1.233 145 R HN -0.070 nan 8.270 nan 0.000 0.464 146 E N 0.411 120.670 120.200 0.098 0.000 2.077 146 E HA -0.098 4.252 4.350 -0.000 0.000 0.193 146 E C -0.005 176.600 176.600 0.009 0.000 0.989 146 E CA 1.508 57.949 56.400 0.068 0.000 0.800 146 E CB 0.369 30.083 29.700 0.024 0.000 0.746 146 E HN 0.623 nan 8.360 nan 0.000 0.452 147 T N -2.608 111.930 114.554 -0.025 0.000 2.916 147 T HA 0.510 4.860 4.350 -0.000 0.000 0.292 147 T C -0.572 174.137 174.700 0.016 0.000 1.064 147 T CA -0.871 61.093 62.100 -0.227 0.000 1.011 147 T CB 1.205 69.918 68.868 -0.258 0.000 1.152 147 T HN 0.350 nan 8.240 nan 0.000 0.510 148 W N 0.100 121.413 121.300 0.023 0.000 4.003 148 W HA 0.673 5.333 4.660 -0.000 0.000 0.413 148 W C 0.656 177.185 176.519 0.017 0.000 1.209 148 W CA -0.214 57.143 57.345 0.020 0.000 0.900 148 W CB -0.002 29.471 29.460 0.021 0.000 2.040 148 W HN 0.982 nan 8.180 nan 0.000 0.640 149 E N -1.579 118.551 120.200 -0.116 0.000 4.223 149 E HA -0.302 4.047 4.350 -0.000 0.000 0.379 149 E C 0.379 176.995 176.600 0.026 0.000 0.610 149 E CA 1.274 57.663 56.400 -0.017 0.000 1.397 149 E CB -2.295 27.422 29.700 0.028 0.000 1.803 149 E HN 1.035 nan 8.360 nan 0.000 0.385 150 V N -1.502 118.421 119.914 0.014 0.000 3.176 150 V HA 0.369 4.489 4.120 -0.000 0.000 0.332 150 V C 0.306 176.428 176.094 0.047 0.000 1.414 150 V CA -0.383 61.960 62.300 0.072 0.000 1.133 150 V CB 0.763 32.693 31.823 0.177 0.000 1.088 150 V HN 0.151 nan 8.190 nan 0.000 0.473 151 Q N 3.234 123.040 119.800 0.010 0.000 2.267 151 Q HA 0.511 4.851 4.340 -0.000 0.000 0.255 151 Q C -2.520 173.506 176.000 0.043 0.000 0.923 151 Q CA -1.730 54.087 55.803 0.023 0.000 0.925 151 Q CB 1.730 30.464 28.738 -0.007 0.000 1.195 151 Q HN 0.394 nan 8.270 nan 0.000 0.417 152 P HA 0.151 nan 4.420 nan 0.000 0.279 152 P C 0.116 177.460 177.300 0.072 0.000 1.252 152 P CA -0.278 62.862 63.100 0.068 0.000 0.811 152 P CB 1.094 32.842 31.700 0.081 0.000 1.035 153 S N 0.524 116.250 115.700 0.044 0.000 2.456 153 S HA 0.129 4.599 4.470 -0.000 0.000 0.224 153 S C 1.030 175.648 174.600 0.031 0.000 1.035 153 S CA 0.467 58.686 58.200 0.032 0.000 0.940 153 S CB -0.745 62.462 63.200 0.011 0.000 0.799 153 S HN 0.490 nan 8.310 nan 0.000 0.508 154 V N -1.394 118.517 119.914 -0.004 0.000 3.126 154 V HA 0.721 4.840 4.120 -0.000 0.000 0.314 154 V C -0.210 175.840 176.094 -0.073 0.000 1.138 154 V CA -1.629 60.602 62.300 -0.115 0.000 1.034 154 V CB 1.048 32.593 31.823 -0.463 0.000 1.075 154 V HN 0.269 nan 8.190 nan 0.000 0.442 155 L N 2.478 123.574 121.223 -0.212 0.000 2.578 155 L HA 0.234 4.574 4.340 -0.000 0.000 0.279 155 L C 0.233 176.919 176.870 -0.307 0.000 1.227 155 L CA 1.137 55.662 54.840 -0.526 0.000 0.900 155 L CB -0.120 41.603 42.059 -0.559 0.000 1.144 155 L HN 0.824 nan 8.230 nan 0.000 0.496 156 Q N 3.927 123.550 119.800 -0.294 0.000 2.235 156 Q HA 0.522 4.862 4.340 -0.000 0.000 0.256 156 Q C -0.987 174.928 176.000 -0.142 0.000 0.951 156 Q CA -0.467 55.247 55.803 -0.147 0.000 0.890 156 Q CB 2.237 30.930 28.738 -0.076 0.000 1.279 156 Q HN 0.572 nan 8.270 nan 0.000 0.444 157 V N 2.049 121.915 119.914 -0.080 0.000 2.656 157 V HA 0.729 4.849 4.120 -0.000 0.000 0.307 157 V C -1.349 174.737 176.094 -0.014 0.000 1.051 157 V CA -0.662 61.600 62.300 -0.063 0.000 0.893 157 V CB 2.175 33.954 31.823 -0.072 0.000 0.999 157 V HN 0.537 nan 8.190 nan 0.000 0.426 158 V N 6.422 126.337 119.914 0.001 0.000 2.888 158 V HA 0.664 4.784 4.120 -0.000 0.000 0.309 158 V C -1.097 175.014 176.094 0.029 0.000 1.114 158 V CA -0.720 61.605 62.300 0.043 0.000 0.940 158 V CB 2.688 34.558 31.823 0.080 0.000 1.021 158 V HN 0.985 nan 8.190 nan 0.000 0.426 159 N N 6.057 124.797 118.700 0.067 0.000 2.400 159 N HA 0.704 5.444 4.740 -0.000 0.000 0.288 159 N C -1.289 174.271 175.510 0.083 0.000 1.024 159 N CA -0.232 52.844 53.050 0.044 0.000 0.894 159 N CB 2.099 40.628 38.487 0.070 0.000 1.173 159 N HN 0.533 nan 8.380 nan 0.000 0.487 160 L N 2.247 123.465 121.223 -0.008 0.000 2.422 160 L HA 0.535 4.874 4.340 -0.000 0.000 0.264 160 L C -2.488 174.331 176.870 -0.084 0.000 0.984 160 L CA -1.943 52.840 54.840 -0.095 0.000 0.819 160 L CB 3.072 45.159 42.059 0.046 0.000 1.330 160 L HN 0.249 nan 8.230 nan 0.000 0.410 161 P HA 0.233 nan 4.420 nan 0.000 0.279 161 P C -0.659 176.622 177.300 -0.032 0.000 1.239 161 P CA -0.385 62.653 63.100 -0.104 0.000 0.789 161 P CB 0.890 32.484 31.700 -0.176 0.000 0.933 162 L N 2.250 123.485 121.223 0.019 0.000 2.485 162 L HA 0.141 4.481 4.340 -0.000 0.000 0.275 162 L C 0.571 177.372 176.870 -0.114 0.000 1.207 162 L CA -0.005 54.794 54.840 -0.069 0.000 0.855 162 L CB 0.037 42.012 42.059 -0.141 0.000 1.114 162 L HN 0.139 nan 8.230 nan 0.000 0.485 163 V N 2.310 122.123 119.914 -0.168 0.000 2.555 163 V HA 0.197 4.317 4.120 -0.000 0.000 0.302 163 V C 0.078 176.050 176.094 -0.203 0.000 1.038 163 V CA -0.940 61.217 62.300 -0.240 0.000 0.887 163 V CB 1.802 33.340 31.823 -0.474 0.000 0.991 163 V HN 0.794 nan 8.190 nan 0.000 0.434 164 E N 5.587 125.687 120.200 -0.168 0.000 2.413 164 E HA 0.054 4.404 4.350 -0.000 0.000 0.263 164 E C 0.575 177.109 176.600 -0.110 0.000 1.015 164 E CA -0.247 56.082 56.400 -0.119 0.000 0.916 164 E CB 0.796 30.444 29.700 -0.087 0.000 0.947 164 E HN 0.539 nan 8.360 nan 0.000 0.440 165 R N 1.951 122.416 120.500 -0.058 0.000 2.105 165 R HA -0.090 4.250 4.340 -0.000 0.000 0.239 165 R C -0.703 175.596 176.300 -0.002 0.000 1.135 165 R CA 1.405 57.496 56.100 -0.015 0.000 0.967 165 R CB -1.298 29.015 30.300 0.021 0.000 0.861 165 R HN 0.471 nan 8.270 nan 0.000 0.442 166 P HA -0.079 nan 4.420 nan 0.000 0.217 166 P C 1.560 178.861 177.300 0.001 0.000 1.150 166 P CA 0.875 63.978 63.100 0.004 0.000 0.832 166 P CB 0.008 31.708 31.700 -0.001 0.000 0.787 167 V N -0.536 119.350 119.914 -0.046 0.000 2.358 167 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 167 V C 2.533 178.581 176.094 -0.078 0.000 1.047 167 V CA 1.916 64.174 62.300 -0.071 0.000 1.035 167 V CB -1.430 30.299 31.823 -0.155 0.000 0.658 167 V HN 0.200 nan 8.190 nan 0.000 0.452 168 c N -0.259 118.258 118.600 -0.139 0.000 2.413 168 c HA -0.204 4.365 4.570 -0.000 0.000 0.276 168 c C 2.761 176.977 174.090 0.210 0.000 1.236 168 c CA 1.433 57.753 56.329 -0.015 0.000 1.735 168 c CB -0.991 41.512 42.510 -0.012 0.000 2.031 168 c HN 0.577 nan 8.230 nan 0.000 0.474 169 K N 1.194 121.684 120.400 0.150 0.000 2.044 169 K HA -0.185 4.135 4.320 -0.000 0.000 0.210 169 K C 2.033 178.717 176.600 0.140 0.000 1.049 169 K CA 1.857 58.233 56.287 0.148 0.000 0.927 169 K CB -0.337 32.219 32.500 0.093 0.000 0.713 169 K HN 0.448 nan 8.250 nan 0.000 0.443 170 A N 0.556 123.447 122.820 0.119 0.000 2.168 170 A HA -0.077 4.243 4.320 -0.000 0.000 0.215 170 A C 1.876 179.549 177.584 0.149 0.000 1.152 170 A CA 1.622 53.726 52.037 0.112 0.000 0.716 170 A CB -0.356 18.698 19.000 0.090 0.000 0.794 170 A HN 0.524 nan 8.150 nan 0.000 0.465 171 S N -2.304 113.526 115.700 0.216 0.000 2.524 171 S HA 0.189 4.659 4.470 -0.000 0.000 0.216 171 S C 0.618 175.361 174.600 0.238 0.000 0.987 171 S CA 0.706 59.061 58.200 0.259 0.000 0.909 171 S CB -0.162 63.295 63.200 0.429 0.000 0.781 171 S HN 0.406 nan 8.310 nan 0.000 0.521 172 T N 0.112 114.801 114.554 0.225 0.000 2.894 172 T HA 0.471 4.821 4.350 -0.000 0.000 0.309 172 T C -0.017 174.750 174.700 0.112 0.000 1.208 172 T CA -0.803 61.411 62.100 0.191 0.000 1.016 172 T CB 1.622 70.653 68.868 0.272 0.000 1.192 172 T HN 0.133 nan 8.240 nan 0.000 0.491 173 R N 1.568 122.104 120.500 0.060 0.000 2.276 173 R HA 0.236 4.576 4.340 -0.000 0.000 0.196 173 R C 0.287 176.571 176.300 -0.027 0.000 0.961 173 R CA 0.082 56.191 56.100 0.015 0.000 1.024 173 R CB -0.051 30.247 30.300 -0.003 0.000 0.940 173 R HN 0.463 nan 8.270 nan 0.000 0.480 174 I N 1.482 122.020 120.570 -0.053 0.000 2.696 174 I HA -0.016 4.154 4.170 -0.000 0.000 0.284 174 I C 0.916 176.977 176.117 -0.094 0.000 1.129 174 I CA 0.014 61.218 61.300 -0.161 0.000 1.410 174 I CB 0.428 38.189 38.000 -0.399 0.000 1.399 174 I HN -0.111 nan 8.210 nan 0.000 0.579 175 R N 6.170 126.596 120.500 -0.124 0.000 2.370 175 R HA 0.340 4.680 4.340 -0.000 0.000 0.309 175 R C -0.964 175.325 176.300 -0.018 0.000 1.059 175 R CA -0.205 55.858 56.100 -0.061 0.000 0.981 175 R CB 0.115 30.367 30.300 -0.080 0.000 0.972 175 R HN 0.533 nan 8.270 nan 0.000 0.437 176 I N 4.478 125.083 120.570 0.060 0.000 2.331 176 I HA 0.196 4.366 4.170 -0.000 0.000 0.292 176 I C 0.763 176.946 176.117 0.109 0.000 0.998 176 I CA -0.435 60.948 61.300 0.138 0.000 1.267 176 I CB 1.784 39.922 38.000 0.229 0.000 1.386 176 I HN 0.695 nan 8.210 nan 0.000 0.476 177 T N -0.220 114.404 114.554 0.117 0.000 2.938 177 T HA 0.209 4.559 4.350 -0.000 0.000 0.285 177 T C 0.936 175.696 174.700 0.100 0.000 1.028 177 T CA -0.711 61.434 62.100 0.076 0.000 1.005 177 T CB 1.383 70.272 68.868 0.035 0.000 1.157 177 T HN 0.673 nan 8.240 nan 0.000 0.550 178 D N 0.569 121.001 120.400 0.054 0.000 2.271 178 D HA -0.168 4.472 4.640 -0.000 0.000 0.207 178 D C 0.915 177.238 176.300 0.039 0.000 0.983 178 D CA 0.846 54.866 54.000 0.032 0.000 0.878 178 D CB -0.436 40.351 40.800 -0.021 0.000 0.920 178 D HN 0.518 nan 8.370 nan 0.000 0.479 179 N N 0.137 118.880 118.700 0.071 0.000 2.314 179 N HA 0.112 4.852 4.740 -0.000 0.000 0.200 179 N C 0.335 175.980 175.510 0.225 0.000 1.135 179 N CA 0.206 53.319 53.050 0.104 0.000 0.835 179 N CB 0.402 38.903 38.487 0.023 0.000 0.989 179 N HN 0.528 nan 8.380 nan 0.000 0.478 180 M N -0.865 118.900 119.600 0.274 0.000 2.520 180 M HA 0.580 5.060 4.480 -0.000 0.000 0.283 180 M C -1.381 175.109 176.300 0.318 0.000 1.237 180 M CA -1.141 54.303 55.300 0.239 0.000 0.885 180 M CB 2.308 35.052 32.600 0.241 0.000 1.727 180 M HN -0.143 nan 8.290 nan 0.000 0.468 181 F N -0.006 120.016 119.950 0.120 0.000 2.650 181 F HA 0.946 5.473 4.527 -0.000 0.000 0.320 181 F C -0.944 174.774 175.800 -0.138 0.000 1.091 181 F CA -1.230 56.760 58.000 -0.017 0.000 0.962 181 F CB 1.025 39.925 39.000 -0.166 0.000 1.363 181 F HN 1.041 nan 8.300 nan 0.000 0.482 182 c N 1.576 120.122 118.600 -0.089 0.000 2.614 182 c HA 1.017 5.587 4.570 -0.000 0.000 0.320 182 c C -0.612 173.388 174.090 -0.150 0.000 1.200 182 c CA -0.060 56.000 56.329 -0.449 0.000 1.700 182 c CB 0.694 42.539 42.510 -1.109 0.000 2.275 182 c HN 1.526 nan 8.230 nan 0.000 0.492 183 A N 1.892 124.681 122.820 -0.052 0.000 2.520 183 A HA 0.717 5.037 4.320 -0.000 0.000 0.298 183 A C -1.531 176.153 177.584 0.167 0.000 1.051 183 A CA -0.463 51.609 52.037 0.059 0.000 0.690 183 A CB 0.622 19.691 19.000 0.116 0.000 1.281 183 A HN 0.915 nan 8.150 nan 0.000 0.402 184 Y N 1.379 121.797 120.300 0.196 0.000 2.411 184 Y HA 0.202 4.751 4.550 -0.000 0.000 0.333 184 Y C 1.511 177.527 175.900 0.194 0.000 1.186 184 Y CA 0.408 58.609 58.100 0.168 0.000 1.381 184 Y CB 1.008 39.525 38.460 0.096 0.000 1.273 184 Y HN 0.751 nan 8.280 nan 0.000 0.546 185 K N 1.760 122.385 120.400 0.376 0.000 2.486 185 K HA -0.023 4.297 4.320 -0.000 0.000 0.194 185 K C 0.001 176.702 176.600 0.169 0.000 1.033 185 K CA 0.225 56.688 56.287 0.294 0.000 1.004 185 K CB -0.070 32.585 32.500 0.258 0.000 0.798 185 K HN 0.603 nan 8.250 nan 0.000 0.495 186 K N 1.062 121.264 120.400 -0.330 0.000 4.127 186 K HA -0.260 4.060 4.320 -0.000 0.000 0.554 186 K C -0.254 176.101 176.600 -0.410 0.000 2.533 186 K CA 1.046 57.004 56.287 -0.548 0.000 1.971 186 K CB -0.094 31.717 32.500 -1.148 0.000 1.601 186 K HN 0.218 nan 8.250 nan 0.000 0.443 187 R N -0.242 120.141 120.500 -0.194 0.000 2.960 187 R HA 0.784 5.124 4.340 -0.000 0.000 0.249 187 R C -0.236 176.164 176.300 0.168 0.000 1.192 187 R CA -0.650 55.470 56.100 0.034 0.000 1.035 187 R CB 2.171 32.480 30.300 0.016 0.000 1.234 187 R HN 0.845 nan 8.270 nan 0.000 0.493 188 G N 0.877 109.783 108.800 0.177 0.000 2.351 188 G HA2 0.238 4.198 3.960 -0.000 0.000 0.472 188 G HA3 0.238 4.198 3.960 -0.000 0.000 0.472 188 G C -2.061 172.941 174.900 0.171 0.000 1.570 188 G CA -0.703 44.506 45.100 0.181 0.000 0.921 188 G HN 0.530 nan 8.290 nan 0.000 0.674 189 D N -0.478 120.008 120.400 0.143 0.000 2.694 189 D HA 0.730 5.370 4.640 -0.000 0.000 0.260 189 D C 0.312 176.698 176.300 0.143 0.000 1.250 189 D CA 0.607 54.693 54.000 0.144 0.000 0.763 189 D CB 1.805 42.663 40.800 0.098 0.000 1.311 189 D HN 1.139 nan 8.370 nan 0.000 0.420 190 A N 0.324 123.242 122.820 0.163 0.000 2.313 190 A HA 0.640 4.959 4.320 -0.000 0.000 0.261 190 A C 0.129 177.780 177.584 0.110 0.000 1.090 190 A CA -0.168 51.956 52.037 0.144 0.000 0.807 190 A CB 0.566 19.666 19.000 0.166 0.000 1.055 190 A HN 0.633 nan 8.150 nan 0.000 0.492 191 c N -0.655 118.016 118.600 0.119 0.000 3.321 191 c HA 0.637 5.207 4.570 -0.000 0.000 0.363 191 c C -0.198 173.977 174.090 0.142 0.000 1.705 191 c CA -0.369 56.033 56.329 0.122 0.000 1.298 191 c CB 1.239 43.823 42.510 0.123 0.000 2.086 191 c HN 1.049 nan 8.230 nan 0.000 0.438 192 E N 0.190 120.481 120.200 0.152 0.000 2.480 192 E HA 0.401 4.751 4.350 -0.000 0.000 0.258 192 E C 0.896 177.595 176.600 0.165 0.000 0.984 192 E CA 1.875 58.375 56.400 0.167 0.000 0.930 192 E CB -0.088 29.721 29.700 0.182 0.000 0.936 192 E HN 1.388 nan 8.360 nan 0.000 0.466 193 G N 4.657 113.558 108.800 0.168 0.000 2.232 193 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.226 193 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.226 193 G C 0.745 175.759 174.900 0.189 0.000 0.996 193 G CA 0.263 45.466 45.100 0.170 0.000 0.626 193 G HN 0.598 nan 8.290 nan 0.000 0.509 194 D N 1.121 121.627 120.400 0.177 0.000 2.333 194 D HA 0.182 4.822 4.640 -0.000 0.000 0.208 194 D C 1.342 177.748 176.300 0.177 0.000 0.984 194 D CA 0.742 54.843 54.000 0.170 0.000 0.873 194 D CB 0.103 40.993 40.800 0.149 0.000 0.935 194 D HN 0.387 nan 8.370 nan 0.000 0.521 195 S N -0.290 115.521 115.700 0.185 0.000 2.561 195 S HA 0.274 4.744 4.470 -0.000 0.000 0.294 195 S C 1.612 176.282 174.600 0.116 0.000 1.294 195 S CA 0.757 59.069 58.200 0.187 0.000 1.055 195 S CB 0.914 64.273 63.200 0.265 0.000 0.819 195 S HN 0.473 nan 8.310 nan 0.000 0.503 196 G N 1.990 110.857 108.800 0.113 0.000 2.253 196 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.251 196 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.251 196 G C 0.441 175.442 174.900 0.168 0.000 0.998 196 G CA -0.024 45.138 45.100 0.103 0.000 0.621 196 G HN 1.163 nan 8.290 nan 0.000 0.524 197 G N 0.868 109.782 108.800 0.190 0.000 2.606 197 G HA2 0.560 4.520 3.960 -0.000 0.000 0.252 197 G HA3 0.560 4.520 3.960 -0.000 0.000 0.252 197 G C -1.998 173.046 174.900 0.240 0.000 1.206 197 G CA -0.186 45.036 45.100 0.203 0.000 0.861 197 G HN 0.344 nan 8.290 nan 0.000 0.561 198 P HA 0.270 nan 4.420 nan 0.000 0.284 198 P C -1.192 176.264 177.300 0.259 0.000 1.253 198 P CA -0.588 62.661 63.100 0.249 0.000 0.800 198 P CB 1.195 33.028 31.700 0.222 0.000 0.961 199 F N 4.535 124.561 119.950 0.127 0.000 2.361 199 F HA 0.386 4.913 4.527 -0.000 0.000 0.364 199 F C -0.342 175.514 175.800 0.095 0.000 1.120 199 F CA -0.544 57.478 58.000 0.037 0.000 1.102 199 F CB 0.592 39.509 39.000 -0.137 0.000 1.183 199 F HN 0.144 nan 8.300 nan 0.000 0.476 200 V N 4.564 124.428 119.914 -0.082 0.000 2.815 200 V HA 0.702 4.822 4.120 -0.000 0.000 0.314 200 V C -0.639 175.530 176.094 0.126 0.000 1.064 200 V CA -0.947 61.428 62.300 0.125 0.000 0.952 200 V CB 2.026 33.980 31.823 0.220 0.000 1.020 200 V HN 0.795 nan 8.190 nan 0.000 0.439 201 M N 2.920 122.657 119.600 0.227 0.000 2.457 201 M HA 0.540 5.020 4.480 -0.000 0.000 0.300 201 M C -0.810 175.451 176.300 -0.065 0.000 1.141 201 M CA -0.534 54.819 55.300 0.089 0.000 0.901 201 M CB 2.691 35.331 32.600 0.066 0.000 1.687 201 M HN 0.809 nan 8.290 nan 0.000 0.449 202 K N 1.182 121.287 120.400 -0.492 0.000 2.183 202 K HA 0.426 4.746 4.320 -0.000 0.000 0.274 202 K C 0.139 176.490 176.600 -0.414 0.000 1.009 202 K CA -0.173 55.601 56.287 -0.856 0.000 0.888 202 K CB 1.798 33.283 32.500 -1.692 0.000 1.078 202 K HN 0.760 nan 8.250 nan 0.000 0.459 203 S N 3.101 118.656 115.700 -0.242 0.000 2.074 203 S HA -0.124 4.346 4.470 -0.000 0.000 0.169 203 S C 0.821 175.314 174.600 -0.179 0.000 1.394 203 S CA 1.271 59.385 58.200 -0.143 0.000 1.971 203 S CB -0.225 62.978 63.200 0.005 0.000 0.449 203 S HN 1.030 nan 8.310 nan 0.000 0.364 204 N N 1.380 120.072 118.700 -0.014 0.000 2.339 204 N HA -0.341 4.398 4.740 -0.000 0.000 0.233 204 N C 0.189 175.699 175.510 0.000 0.000 1.347 204 N CA 2.179 55.236 53.050 0.011 0.000 0.817 204 N CB -2.114 36.405 38.487 0.054 0.000 1.269 204 N HN 0.767 nan 8.380 nan 0.000 0.608 205 N N -2.272 116.404 118.700 -0.041 0.000 2.948 205 N HA -0.203 4.536 4.740 -0.000 0.000 0.239 205 N C -1.038 174.417 175.510 -0.092 0.000 0.954 205 N CA 1.349 54.355 53.050 -0.073 0.000 0.941 205 N CB -0.893 37.578 38.487 -0.026 0.000 1.101 205 N HN 0.759 nan 8.380 nan 0.000 0.579 206 R N -0.824 119.633 120.500 -0.073 0.000 2.540 206 R HA 0.406 4.746 4.340 -0.000 0.000 0.287 206 R C -0.537 175.634 176.300 -0.216 0.000 0.980 206 R CA -0.509 55.529 56.100 -0.103 0.000 0.966 206 R CB 0.592 30.788 30.300 -0.173 0.000 1.106 206 R HN 0.093 nan 8.270 nan 0.000 0.480 207 W N 2.028 123.216 121.300 -0.186 0.000 2.338 207 W HA 0.275 4.935 4.660 -0.000 0.000 0.307 207 W C -0.578 175.649 176.519 -0.486 0.000 1.167 207 W CA -0.056 57.158 57.345 -0.218 0.000 1.208 207 W CB 0.547 29.868 29.460 -0.231 0.000 1.228 207 W HN 0.399 nan 8.180 nan 0.000 0.499 208 Y N 1.492 121.792 120.300 0.000 0.000 2.364 208 Y HA 0.218 4.768 4.550 -0.000 0.000 0.340 208 Y C 0.284 176.178 175.900 -0.009 0.000 0.975 208 Y CA -1.380 56.697 58.100 -0.039 0.000 1.089 208 Y CB 1.611 40.056 38.460 -0.026 0.000 1.192 208 Y HN 0.319 nan 8.280 nan 0.000 0.454 209 Q N 3.531 123.383 119.800 0.087 0.000 2.323 209 Q HA 0.169 4.509 4.340 -0.000 0.000 0.257 209 Q C 0.082 176.219 176.000 0.228 0.000 1.022 209 Q CA -0.263 55.616 55.803 0.127 0.000 0.919 209 Q CB 0.599 29.374 28.738 0.062 0.000 1.220 209 Q HN 0.763 nan 8.270 nan 0.000 0.427 210 M N 2.073 121.849 119.600 0.294 0.000 2.486 210 M HA 0.284 4.764 4.480 -0.000 0.000 0.264 210 M C 0.714 177.238 176.300 0.374 0.000 1.125 210 M CA 0.559 56.005 55.300 0.243 0.000 1.144 210 M CB 0.182 32.843 32.600 0.102 0.000 1.353 210 M HN 0.578 nan 8.290 nan 0.000 0.466 211 G N 0.212 109.303 108.800 0.484 0.000 2.695 211 G HA2 0.732 4.692 3.960 -0.000 0.000 0.290 211 G HA3 0.732 4.692 3.960 -0.000 0.000 0.290 211 G C -1.490 173.614 174.900 0.341 0.000 1.410 211 G CA -0.603 44.737 45.100 0.400 0.000 0.844 211 G HN 0.120 nan 8.290 nan 0.000 0.478 212 I N 0.728 121.462 120.570 0.274 0.000 2.466 212 I HA 0.256 4.426 4.170 -0.000 0.000 0.289 212 I C 0.036 176.334 176.117 0.301 0.000 1.026 212 I CA -1.072 60.396 61.300 0.280 0.000 1.078 212 I CB 2.269 40.391 38.000 0.204 0.000 1.249 212 I HN 0.136 nan 8.210 nan 0.000 0.429 213 V N 5.059 125.183 119.914 0.350 0.000 2.539 213 V HA -0.067 4.053 4.120 -0.000 0.000 0.300 213 V C 0.905 177.063 176.094 0.106 0.000 1.019 213 V CA 0.809 63.210 62.300 0.168 0.000 1.160 213 V CB 0.660 32.614 31.823 0.217 0.000 0.901 213 V HN 0.987 nan 8.190 nan 0.000 0.481 214 S N 4.988 120.664 115.700 -0.040 0.000 3.066 214 S HA 0.349 4.819 4.470 -0.000 0.000 0.235 214 S C -0.067 174.692 174.600 0.265 0.000 0.995 214 S CA 0.043 58.363 58.200 0.201 0.000 0.835 214 S CB 0.550 63.868 63.200 0.197 0.000 0.814 214 S HN 0.891 nan 8.310 nan 0.000 0.594 215 W N -0.206 121.055 121.300 -0.065 0.000 3.005 215 W HA 0.642 5.302 4.660 -0.000 0.000 0.343 215 W C -0.495 176.043 176.519 0.033 0.000 1.243 215 W CA -0.576 56.733 57.345 -0.061 0.000 1.186 215 W CB 0.296 29.683 29.460 -0.122 0.000 1.453 215 W HN 0.458 nan 8.180 nan 0.000 0.575 216 G N 0.033 109.019 108.800 0.311 0.000 2.619 216 G HA2 0.532 4.492 3.960 -0.000 0.000 0.305 216 G HA3 0.532 4.492 3.960 -0.000 0.000 0.305 216 G C -1.480 173.608 174.900 0.314 0.000 1.330 216 G CA -0.785 44.450 45.100 0.225 0.000 0.789 216 G HN 0.449 nan 8.290 nan 0.000 0.487 220 c N 0.811 119.438 118.600 0.045 0.000 2.975 220 c HA 0.835 5.405 4.570 -0.000 0.000 0.234 220 c C 0.224 174.336 174.090 0.038 0.000 1.666 220 c CA -0.597 55.763 56.329 0.052 0.000 1.534 220 c CB -1.677 40.875 42.510 0.071 0.000 2.642 220 c HN 0.596 nan 8.230 nan 0.000 0.516 221 R N 0.123 120.612 120.500 -0.020 0.000 3.681 221 R HA 0.128 4.468 4.340 -0.000 0.000 0.252 221 R C -2.169 174.088 176.300 -0.072 0.000 1.000 221 R CA -0.695 55.386 56.100 -0.032 0.000 1.056 221 R CB 0.584 30.871 30.300 -0.021 0.000 1.243 221 R HN 0.179 nan 8.270 nan 0.000 0.549 222 D N 0.591 120.958 120.400 -0.055 0.000 2.455 222 D HA 0.246 4.886 4.640 -0.000 0.000 0.241 222 D C 1.404 177.646 176.300 -0.097 0.000 1.138 222 D CA 2.119 56.078 54.000 -0.069 0.000 0.877 222 D CB 0.964 41.747 40.800 -0.029 0.000 1.187 222 D HN 0.754 nan 8.370 nan 0.000 0.451 223 G N 1.169 109.876 108.800 -0.155 0.000 2.184 223 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.264 223 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.264 223 G C 0.504 175.245 174.900 -0.266 0.000 0.975 223 G CA 0.553 45.569 45.100 -0.141 0.000 0.642 223 G HN 0.453 nan 8.290 nan 0.000 0.536 224 K N -0.770 119.376 120.400 -0.422 0.000 2.238 224 K HA 0.845 5.165 4.320 -0.000 0.000 0.239 224 K C -0.592 175.550 176.600 -0.763 0.000 0.987 224 K CA -0.655 55.415 56.287 -0.361 0.000 0.857 224 K CB 1.085 33.520 32.500 -0.108 0.000 1.154 224 K HN 0.227 nan 8.250 nan 0.000 0.439 225 Y N -1.392 118.896 120.300 -0.019 0.000 2.581 225 Y HA 0.539 5.089 4.550 -0.000 0.000 0.345 225 Y C 0.555 176.284 175.900 -0.285 0.000 1.036 225 Y CA -1.364 56.633 58.100 -0.172 0.000 1.042 225 Y CB 2.166 40.438 38.460 -0.313 0.000 1.289 225 Y HN 0.632 nan 8.280 nan 0.000 0.471 226 G N 0.896 109.604 108.800 -0.153 0.000 2.420 226 G HA2 0.540 4.500 3.960 -0.000 0.000 0.284 226 G HA3 0.540 4.500 3.960 -0.000 0.000 0.284 226 G C -1.587 172.832 174.900 -0.801 0.000 1.177 226 G CA -0.249 44.649 45.100 -0.335 0.000 0.841 226 G HN 0.331 nan 8.290 nan 0.000 0.527 227 F N 0.037 119.402 119.950 -0.976 0.000 2.480 227 F HA 0.568 5.095 4.527 -0.000 0.000 0.329 227 F C -0.497 174.567 175.800 -1.226 0.000 1.091 227 F CA -0.468 56.861 58.000 -1.119 0.000 0.972 227 F CB 2.187 40.112 39.000 -1.791 0.000 1.150 227 F HN 0.326 nan 8.300 nan 0.000 0.467 228 Y N -0.135 119.807 120.300 -0.596 0.000 2.462 228 Y HA 0.415 4.965 4.550 -0.000 0.000 0.346 228 Y C 0.099 175.665 175.900 -0.557 0.000 0.976 228 Y CA -1.311 56.390 58.100 -0.664 0.000 1.044 228 Y CB 1.881 39.617 38.460 -1.206 0.000 1.230 228 Y HN 0.408 nan 8.280 nan 0.000 0.455 229 T N 2.635 117.139 114.554 -0.084 0.000 2.834 229 T HA -0.026 4.324 4.350 -0.000 0.000 0.298 229 T C -0.222 174.555 174.700 0.129 0.000 0.966 229 T CA -0.133 62.001 62.100 0.056 0.000 1.141 229 T CB -0.192 68.750 68.868 0.123 0.000 0.905 229 T HN 0.445 nan 8.240 nan 0.000 0.535 230 H N 4.329 123.499 119.070 0.166 0.000 3.160 230 H HA 0.129 4.685 4.556 -0.000 0.000 0.257 230 H C 1.021 176.510 175.328 0.268 0.000 1.140 230 H CA -0.436 55.828 56.048 0.359 0.000 1.492 230 H CB 0.060 30.014 29.762 0.320 0.000 1.529 230 H HN 0.388 nan 8.280 nan 0.000 0.490 231 V N 6.118 126.303 119.914 0.451 0.000 2.343 231 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 231 V C 2.208 178.523 176.094 0.368 0.000 1.051 231 V CA 1.759 64.272 62.300 0.355 0.000 1.036 231 V CB -0.839 31.167 31.823 0.305 0.000 0.654 231 V HN 0.610 nan 8.190 nan 0.000 0.451 232 F N 1.404 121.557 119.950 0.337 0.000 2.134 232 F HA -0.146 4.381 4.527 -0.000 0.000 0.299 232 F C 2.473 178.369 175.800 0.159 0.000 1.097 232 F CA 1.524 59.665 58.000 0.235 0.000 1.264 232 F CB -0.242 38.885 39.000 0.212 0.000 1.001 232 F HN -0.026 nan 8.300 nan 0.000 0.479 233 R N 0.469 120.973 120.500 0.007 0.000 2.293 233 R HA 0.004 4.344 4.340 -0.000 0.000 0.219 233 R C 1.281 177.499 176.300 -0.137 0.000 1.091 233 R CA 0.807 56.761 56.100 -0.242 0.000 1.004 233 R CB -0.758 29.363 30.300 -0.298 0.000 0.865 233 R HN 0.398 nan 8.270 nan 0.000 0.469 234 L N -0.409 120.807 121.223 -0.011 0.000 3.122 234 L HA 0.213 4.553 4.340 -0.000 0.000 0.274 234 L C 1.641 178.597 176.870 0.144 0.000 1.222 234 L CA -0.197 54.703 54.840 0.101 0.000 1.028 234 L CB 0.401 42.552 42.059 0.154 0.000 1.386 234 L HN -0.161 nan 8.230 nan 0.000 0.578 235 K N 1.446 121.839 120.400 -0.012 0.000 2.152 235 K HA -0.204 4.116 4.320 -0.000 0.000 0.206 235 K C 2.048 178.642 176.600 -0.010 0.000 1.048 235 K CA 1.517 57.801 56.287 -0.006 0.000 0.933 235 K CB 0.091 32.533 32.500 -0.097 0.000 0.721 235 K HN 0.150 nan 8.250 nan 0.000 0.447 236 K N -0.839 119.543 120.400 -0.031 0.000 2.032 236 K HA -0.213 4.107 4.320 -0.000 0.000 0.209 236 K C 2.024 178.648 176.600 0.039 0.000 1.048 236 K CA 1.775 58.057 56.287 -0.009 0.000 0.927 236 K CB -0.415 32.079 32.500 -0.009 0.000 0.712 236 K HN 0.380 nan 8.250 nan 0.000 0.441 237 W N 1.551 122.818 121.300 -0.054 0.000 2.381 237 W HA -0.115 4.545 4.660 -0.000 0.000 0.301 237 W C 1.539 177.988 176.519 -0.117 0.000 1.205 237 W CA 1.418 58.718 57.345 -0.075 0.000 1.285 237 W CB -0.148 29.303 29.460 -0.015 0.000 1.133 237 W HN 0.013 nan 8.180 nan 0.000 0.521 238 I N 0.554 121.119 120.570 -0.007 0.000 2.163 238 I HA -0.399 3.771 4.170 -0.000 0.000 0.243 238 I C 2.691 178.546 176.117 -0.437 0.000 1.085 238 I CA 2.057 63.191 61.300 -0.276 0.000 1.347 238 I CB -0.921 37.065 38.000 -0.024 0.000 1.044 238 I HN 0.149 nan 8.210 nan 0.000 0.408 239 Q N 1.369 121.006 119.800 -0.272 0.000 2.084 239 Q HA -0.289 4.050 4.340 -0.000 0.000 0.202 239 Q C 2.245 178.047 176.000 -0.330 0.000 0.978 239 Q CA 1.914 57.558 55.803 -0.265 0.000 0.844 239 Q CB -0.010 28.639 28.738 -0.148 0.000 0.898 239 Q HN 0.375 nan 8.270 nan 0.000 0.426 240 K N -0.143 120.049 120.400 -0.347 0.000 2.026 240 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 240 K C 1.985 178.301 176.600 -0.473 0.000 1.048 240 K CA 1.612 57.693 56.287 -0.343 0.000 0.929 240 K CB -0.084 32.247 32.500 -0.281 0.000 0.713 240 K HN 0.283 nan 8.250 nan 0.000 0.439 241 V N -1.165 118.297 119.914 -0.753 0.000 2.548 241 V HA -0.093 4.027 4.120 -0.000 0.000 0.249 241 V C 1.985 177.595 176.094 -0.807 0.000 1.055 241 V CA 1.347 63.121 62.300 -0.877 0.000 1.065 241 V CB -0.533 30.531 31.823 -1.266 0.000 0.681 241 V HN 0.237 nan 8.190 nan 0.000 0.462 242 I N 0.561 120.641 120.570 -0.818 0.000 2.928 242 I HA 0.027 4.197 4.170 -0.000 0.000 0.266 242 I C 0.732 176.635 176.117 -0.357 0.000 1.234 242 I CA 0.506 61.327 61.300 -0.799 0.000 1.483 242 I CB -0.222 37.193 38.000 -0.976 0.000 1.097 242 I HN 0.409 nan 8.210 nan 0.000 0.455 243 D N 0.000 120.224 120.400 -0.293 0.000 6.856 243 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 243 D CA 0.000 53.904 54.000 -0.160 0.000 0.868 243 D CB 0.000 40.716 40.800 -0.140 0.000 0.688 243 D HN 0.000 nan 8.370 nan 0.000 0.683