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 1nrq_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK EXXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWI 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 0.000 176.150 176.117 0.055 0.000 1.063 16 I CA 0.000 61.336 61.300 0.059 0.000 1.566 16 I CB 0.000 38.030 38.000 0.050 0.000 1.214 17 V N 4.095 124.046 119.914 0.063 0.000 2.673 17 V HA 0.083 4.203 4.120 -0.000 0.000 0.303 17 V C 0.766 176.893 176.094 0.054 0.000 1.046 17 V CA 0.212 62.545 62.300 0.054 0.000 1.126 17 V CB -0.067 31.790 31.823 0.056 0.000 0.934 17 V HN 0.852 nan 8.190 nan 0.000 0.487 18 E N 2.555 122.777 120.200 0.036 0.000 2.596 18 E HA -0.180 4.170 4.350 -0.000 0.000 0.154 18 E C 0.275 176.894 176.600 0.032 0.000 1.849 18 E CA 1.218 57.633 56.400 0.025 0.000 0.629 18 E CB -0.862 28.847 29.700 0.015 0.000 1.066 18 E HN 1.093 nan 8.360 nan 0.000 0.334 19 G N -0.323 108.491 108.800 0.024 0.000 2.975 19 G HA2 0.739 4.699 3.960 -0.000 0.000 0.291 19 G HA3 0.739 4.699 3.960 -0.000 0.000 0.291 19 G C -0.903 174.002 174.900 0.008 0.000 1.334 19 G CA 0.257 45.369 45.100 0.020 0.000 0.843 19 G HN 0.376 nan 8.290 nan 0.000 0.548 20 S N -1.065 114.634 115.700 -0.001 0.000 2.588 20 S HA 0.535 5.005 4.470 -0.000 0.000 0.275 20 S C -1.831 172.760 174.600 -0.015 0.000 1.130 20 S CA -0.669 57.528 58.200 -0.004 0.000 0.855 20 S CB 1.695 64.894 63.200 -0.003 0.000 1.116 20 S HN 0.416 nan 8.310 nan 0.000 0.472 21 D N 2.749 123.145 120.400 -0.006 0.000 2.348 21 D HA 0.526 5.166 4.640 -0.000 0.000 0.253 21 D C 0.652 176.961 176.300 0.014 0.000 1.161 21 D CA 0.087 54.087 54.000 0.001 0.000 0.876 21 D CB 1.124 41.933 40.800 0.015 0.000 1.160 21 D HN 0.718 nan 8.370 nan 0.000 0.459 22 A N 2.894 125.724 122.820 0.016 0.000 2.433 22 A HA 0.228 4.548 4.320 -0.000 0.000 0.250 22 A C 0.366 177.980 177.584 0.048 0.000 1.113 22 A CA -0.002 52.035 52.037 0.000 0.000 0.794 22 A CB 0.256 19.230 19.000 -0.043 0.000 1.067 22 A HN 0.612 nan 8.150 nan 0.000 0.510 23 E N -0.340 119.790 120.200 -0.117 0.000 2.312 23 E HA 0.374 4.724 4.350 -0.000 0.000 0.267 23 E C -0.669 175.714 176.600 -0.363 0.000 0.894 23 E CA -1.012 55.254 56.400 -0.223 0.000 0.773 23 E CB 1.496 31.108 29.700 -0.148 0.000 1.241 23 E HN 0.547 nan 8.360 nan 0.000 0.432 24 I N 1.470 121.799 120.570 -0.401 0.000 2.818 24 I HA 0.098 4.268 4.170 -0.000 0.000 0.285 24 I C 1.034 177.021 176.117 -0.218 0.000 1.160 24 I CA 0.864 62.004 61.300 -0.266 0.000 1.370 24 I CB -1.629 36.305 38.000 -0.109 0.000 1.440 24 I HN 0.917 nan 8.210 nan 0.000 0.555 25 G N 5.470 114.121 108.800 -0.248 0.000 2.259 25 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.217 25 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.217 25 G C 0.766 175.455 174.900 -0.352 0.000 1.001 25 G CA 0.250 45.148 45.100 -0.338 0.000 0.627 25 G HN 0.618 nan 8.290 nan 0.000 0.501 26 M N 1.113 120.497 119.600 -0.361 0.000 2.706 26 M HA 0.297 4.777 4.480 -0.000 0.000 0.253 26 M C 0.894 176.722 176.300 -0.787 0.000 1.063 26 M CA 2.037 57.074 55.300 -0.438 0.000 1.067 26 M CB -0.069 32.338 32.600 -0.322 0.000 1.423 26 M HN 0.685 nan 8.290 nan 0.000 0.530 27 S N -0.469 114.649 115.700 -0.970 0.000 2.949 27 S HA 0.226 4.696 4.470 -0.000 0.000 0.136 27 S C -2.482 171.470 174.600 -1.080 0.000 0.855 27 S CA -0.840 56.322 58.200 -1.729 0.000 0.869 27 S CB 0.141 62.542 63.200 -1.333 0.000 1.577 27 S HN 0.208 nan 8.310 nan 0.000 0.602 28 P HA 0.040 nan 4.420 nan 0.000 0.236 28 P C 0.715 178.095 177.300 0.132 0.000 1.172 28 P CA 0.504 63.547 63.100 -0.096 0.000 0.759 28 P CB -0.749 30.990 31.700 0.064 0.000 0.843 29 W N -1.602 119.683 121.300 -0.026 0.000 3.290 29 W HA 0.367 5.027 4.660 -0.000 0.000 0.287 29 W C 0.531 177.070 176.519 0.034 0.000 1.288 29 W CA -0.589 56.756 57.345 0.000 0.000 1.725 29 W CB -0.674 28.768 29.460 -0.031 0.000 1.103 29 W HN -0.115 nan 8.180 nan 0.000 0.670 30 Q N 1.754 121.581 119.800 0.044 0.000 2.271 30 Q HA 0.501 4.841 4.340 -0.000 0.000 0.258 30 Q C -1.089 175.018 176.000 0.178 0.000 0.936 30 Q CA -0.531 55.311 55.803 0.064 0.000 0.909 30 Q CB 2.419 31.075 28.738 -0.137 0.000 1.253 30 Q HN 0.037 nan 8.270 nan 0.000 0.440 31 V N 4.246 124.310 119.914 0.250 0.000 2.914 31 V HA 0.508 4.628 4.120 -0.000 0.000 0.314 31 V C -0.838 175.455 176.094 0.332 0.000 1.084 31 V CA -0.771 61.687 62.300 0.263 0.000 0.963 31 V CB 2.336 34.283 31.823 0.207 0.000 1.025 31 V HN 0.870 nan 8.190 nan 0.000 0.432 32 M N 4.532 124.271 119.600 0.230 0.000 2.300 32 M HA 0.501 4.981 4.480 -0.000 0.000 0.348 32 M C -0.915 175.469 176.300 0.139 0.000 1.151 32 M CA -0.633 54.745 55.300 0.131 0.000 1.046 32 M CB 1.479 33.949 32.600 -0.217 0.000 1.647 32 M HN 0.457 nan 8.290 nan 0.000 0.451 33 L N 5.014 126.334 121.223 0.162 0.000 2.449 33 L HA 0.271 4.611 4.340 -0.000 0.000 0.255 33 L C -1.223 175.748 176.870 0.169 0.000 1.167 33 L CA -0.156 54.779 54.840 0.157 0.000 1.090 33 L CB -0.136 42.012 42.059 0.149 0.000 1.385 33 L HN 0.576 nan 8.230 nan 0.000 0.411 34 F N 4.539 124.478 119.950 -0.019 0.000 2.303 34 F HA 0.305 4.832 4.527 -0.000 0.000 0.368 34 F C 1.241 177.027 175.800 -0.023 0.000 1.105 34 F CA -0.832 57.144 58.000 -0.040 0.000 1.153 34 F CB 0.232 39.192 39.000 -0.066 0.000 1.362 34 F HN 0.423 nan 8.300 nan 0.000 0.511 35 R N 2.117 122.476 120.500 -0.234 0.000 2.212 35 R HA 0.173 4.513 4.340 -0.000 0.000 0.095 35 R C 0.017 176.092 176.300 -0.375 0.000 0.528 35 R CA 0.144 56.113 56.100 -0.218 0.000 1.881 35 R CB -0.819 29.378 30.300 -0.172 0.000 0.492 35 R HN 0.515 nan 8.270 nan 0.000 0.693 36 S N 1.207 116.806 115.700 -0.168 0.000 2.510 36 S HA 0.193 4.663 4.470 -0.000 0.000 0.279 36 S C -2.007 172.524 174.600 -0.115 0.000 1.284 36 S CA -1.360 56.760 58.200 -0.135 0.000 1.059 36 S CB 0.399 63.547 63.200 -0.086 0.000 0.901 36 S HN 0.489 nan 8.310 nan 0.000 0.491 37 P HA -0.070 nan 4.420 nan 0.000 0.247 37 P C 0.004 177.186 177.300 -0.198 0.000 1.141 37 P CA 0.267 63.294 63.100 -0.123 0.000 0.858 37 P CB -0.080 31.558 31.700 -0.103 0.000 0.804 38 Q N 3.728 123.411 119.800 -0.195 0.000 2.858 38 Q HA -0.136 4.204 4.340 -0.000 0.000 0.326 38 Q C -0.083 175.606 176.000 -0.519 0.000 1.176 38 Q CA 0.983 56.596 55.803 -0.316 0.000 1.124 38 Q CB -0.120 28.530 28.738 -0.148 0.000 1.044 38 Q HN 0.671 nan 8.270 nan 0.000 0.423 39 E N 2.898 122.587 120.200 -0.852 0.000 2.454 39 E HA 0.467 4.817 4.350 -0.000 0.000 0.279 39 E C -1.512 174.582 176.600 -0.842 0.000 1.029 39 E CA -1.062 54.870 56.400 -0.781 0.000 0.831 39 E CB 0.743 30.260 29.700 -0.304 0.000 1.405 39 E HN 0.443 nan 8.360 nan 0.000 0.463 40 L N 2.625 123.769 121.223 -0.133 0.000 2.264 40 L HA 0.350 4.690 4.340 -0.000 0.000 0.289 40 L C 0.093 176.984 176.870 0.035 0.000 1.044 40 L CA -0.558 54.386 54.840 0.173 0.000 0.807 40 L CB 0.587 42.791 42.059 0.241 0.000 1.192 40 L HN 0.799 nan 8.230 nan 0.000 0.425 41 L N 3.567 124.816 121.223 0.043 0.000 2.362 41 L HA 0.408 4.748 4.340 -0.000 0.000 0.204 41 L C 0.421 177.338 176.870 0.078 0.000 1.060 41 L CA -0.147 54.713 54.840 0.034 0.000 0.827 41 L CB -0.084 41.980 42.059 0.007 0.000 1.027 41 L HN 0.614 nan 8.230 nan 0.000 0.474 42 c N -0.955 117.717 118.600 0.120 0.000 3.214 42 c HA 0.892 5.462 4.570 -0.000 0.000 0.378 42 c C 0.207 174.429 174.090 0.219 0.000 2.231 42 c CA -0.422 56.006 56.329 0.166 0.000 1.192 42 c CB 0.727 43.342 42.510 0.175 0.000 2.621 42 c HN 0.392 nan 8.230 nan 0.000 0.433 43 G N -0.633 108.317 108.800 0.251 0.000 2.612 43 G HA2 0.927 4.887 3.960 -0.000 0.000 0.298 43 G HA3 0.927 4.887 3.960 -0.000 0.000 0.298 43 G C -1.168 173.880 174.900 0.246 0.000 1.336 43 G CA 0.194 45.474 45.100 0.301 0.000 0.953 43 G HN 1.605 nan 8.290 nan 0.000 0.482 44 A N 0.108 123.077 122.820 0.249 0.000 2.567 44 A HA 0.944 5.264 4.320 -0.000 0.000 0.289 44 A C -0.215 177.509 177.584 0.234 0.000 1.177 44 A CA -0.005 52.168 52.037 0.228 0.000 0.694 44 A CB 1.412 20.537 19.000 0.208 0.000 1.292 44 A HN 2.074 nan 8.150 nan 0.000 0.425 45 S N -0.650 115.193 115.700 0.238 0.000 2.536 45 S HA 0.637 5.107 4.470 -0.000 0.000 0.298 45 S C -1.010 173.732 174.600 0.237 0.000 1.083 45 S CA -0.487 57.867 58.200 0.256 0.000 0.995 45 S CB 1.427 64.779 63.200 0.254 0.000 1.058 45 S HN 1.459 nan 8.310 nan 0.000 0.488 46 L N 3.698 125.068 121.223 0.244 0.000 2.358 46 L HA 0.456 4.795 4.340 -0.000 0.000 0.274 46 L C 0.438 177.402 176.870 0.157 0.000 1.136 46 L CA -0.460 54.514 54.840 0.223 0.000 0.970 46 L CB -0.121 42.082 42.059 0.241 0.000 1.314 46 L HN 0.797 nan 8.230 nan 0.000 0.427 47 I N 0.268 120.940 120.570 0.168 0.000 3.838 47 I HA 0.400 4.570 4.170 -0.000 0.000 0.320 47 I C 0.220 176.415 176.117 0.129 0.000 1.429 47 I CA 0.151 61.513 61.300 0.103 0.000 1.223 47 I CB -0.304 37.756 38.000 0.100 0.000 1.147 47 I HN 0.567 nan 8.210 nan 0.000 0.410 48 S N 0.574 116.387 115.700 0.189 0.000 2.654 48 S HA 0.092 4.562 4.470 -0.000 0.000 0.267 48 S C -0.302 174.562 174.600 0.439 0.000 1.151 48 S CA 0.068 58.421 58.200 0.255 0.000 0.873 48 S CB 1.125 64.505 63.200 0.299 0.000 1.181 48 S HN 0.569 nan 8.310 nan 0.000 0.489 49 D N -0.461 120.192 120.400 0.422 0.000 2.367 49 D HA 0.310 4.950 4.640 -0.000 0.000 0.207 49 D C 0.794 177.172 176.300 0.129 0.000 1.034 49 D CA 0.969 55.111 54.000 0.237 0.000 0.861 49 D CB 0.277 41.056 40.800 -0.035 0.000 0.943 49 D HN 0.585 nan 8.370 nan 0.000 0.515 50 R N -0.366 120.287 120.500 0.256 0.000 2.490 50 R HA 0.360 4.700 4.340 -0.000 0.000 0.410 50 R C -1.379 175.142 176.300 0.369 0.000 0.876 50 R CA -0.526 55.720 56.100 0.244 0.000 1.061 50 R CB -1.280 29.143 30.300 0.205 0.000 1.553 50 R HN 0.176 nan 8.270 nan 0.000 0.593 51 W N -1.082 120.288 121.300 0.116 0.000 3.107 51 W HA 0.754 5.414 4.660 -0.000 0.000 0.331 51 W C -0.689 175.911 176.519 0.135 0.000 1.204 51 W CA -0.800 56.615 57.345 0.118 0.000 1.184 51 W CB 2.450 31.964 29.460 0.090 0.000 1.421 51 W HN 0.051 nan 8.180 nan 0.000 0.544 52 V N 3.370 123.464 119.914 0.299 0.000 2.932 52 V HA 0.593 4.713 4.120 -0.000 0.000 0.307 52 V C -0.958 175.301 176.094 0.275 0.000 1.147 52 V CA -1.018 61.430 62.300 0.247 0.000 0.951 52 V CB 1.601 33.524 31.823 0.167 0.000 1.031 52 V HN 0.474 nan 8.190 nan 0.000 0.426 53 L N 2.314 123.703 121.223 0.277 0.000 2.309 53 L HA 1.107 5.447 4.340 -0.000 0.000 0.261 53 L C -0.434 176.584 176.870 0.247 0.000 1.021 53 L CA 0.181 55.199 54.840 0.296 0.000 0.823 53 L CB 2.572 44.824 42.059 0.321 0.000 1.366 53 L HN 0.878 nan 8.230 nan 0.000 0.423 54 T N 0.656 115.352 114.554 0.238 0.000 2.652 54 T HA 0.615 4.965 4.350 -0.000 0.000 0.303 54 T C -0.829 173.966 174.700 0.158 0.000 1.738 54 T CA -0.103 62.116 62.100 0.199 0.000 0.969 54 T CB 0.279 69.264 68.868 0.196 0.000 1.778 54 T HN 1.481 nan 8.240 nan 0.000 0.494 55 A N 0.719 123.619 122.820 0.132 0.000 2.615 55 A HA 0.534 4.854 4.320 -0.000 0.000 0.230 55 A C 1.613 179.224 177.584 0.045 0.000 1.062 55 A CA 0.933 52.998 52.037 0.045 0.000 0.758 55 A CB -0.641 18.405 19.000 0.075 0.000 0.995 55 A HN 1.562 nan 8.150 nan 0.000 0.511 56 A N 0.587 123.327 122.820 -0.134 0.000 1.862 56 A HA 0.037 4.357 4.320 -0.000 0.000 0.211 56 A C 1.814 179.552 177.584 0.257 0.000 1.220 56 A CA 1.387 53.362 52.037 -0.103 0.000 0.616 56 A CB -1.333 17.220 19.000 -0.745 0.000 0.878 56 A HN 1.139 nan 8.150 nan 0.000 0.453 57 H N -1.872 117.315 119.070 0.195 0.000 2.319 57 H HA -0.224 4.332 4.556 -0.000 0.000 0.297 57 H C 2.010 177.457 175.328 0.198 0.000 1.097 57 H CA 1.278 57.529 56.048 0.339 0.000 1.285 57 H CB -0.954 28.971 29.762 0.272 0.000 1.368 57 H HN 0.348 nan 8.280 nan 0.000 0.495 58 c N 0.896 119.966 118.600 0.784 0.000 2.359 58 c HA -0.080 4.490 4.570 -0.000 0.000 0.314 58 c C 0.926 175.143 174.090 0.210 0.000 1.375 58 c CA 0.569 57.104 56.329 0.344 0.000 1.819 58 c CB -1.877 40.830 42.510 0.327 0.000 1.824 58 c HN 0.401 nan 8.230 nan 0.000 0.563 59 L N -1.898 119.468 121.223 0.238 0.000 2.341 59 L HA 0.710 5.050 4.340 -0.000 0.000 0.254 59 L C 0.255 177.216 176.870 0.152 0.000 1.040 59 L CA 0.272 55.213 54.840 0.168 0.000 0.837 59 L CB 1.313 43.475 42.059 0.171 0.000 1.425 59 L HN 0.053 nan 8.230 nan 0.000 0.414 60 T N -0.938 113.606 114.554 -0.016 0.000 2.918 60 T HA 0.451 4.801 4.350 -0.000 0.000 0.286 60 T C 0.796 175.478 174.700 -0.029 0.000 1.026 60 T CA -0.210 61.874 62.100 -0.026 0.000 1.031 60 T CB 0.719 69.571 68.868 -0.026 0.000 1.046 60 T HN 0.615 nan 8.240 nan 0.000 0.479 61 E N 2.304 122.478 120.200 -0.043 0.000 2.217 61 E HA -0.324 4.026 4.350 -0.000 0.000 0.219 61 E C 1.209 177.794 176.600 -0.026 0.000 1.070 61 E CA 1.869 58.243 56.400 -0.044 0.000 0.889 61 E CB -0.637 29.029 29.700 -0.058 0.000 0.768 61 E HN 0.722 nan 8.360 nan 0.000 0.465 62 N N 1.642 120.327 118.700 -0.026 0.000 2.007 62 N HA -0.177 4.563 4.740 -0.000 0.000 0.197 62 N C 1.506 177.005 175.510 -0.019 0.000 1.050 62 N CA 1.827 54.865 53.050 -0.020 0.000 0.856 62 N CB -0.622 37.852 38.487 -0.021 0.000 1.050 62 N HN 0.187 nan 8.380 nan 0.000 0.423 63 D N 0.702 121.088 120.400 -0.023 0.000 2.269 63 D HA -0.152 4.488 4.640 -0.000 0.000 0.191 63 D C 0.448 176.730 176.300 -0.029 0.000 1.007 63 D CA 1.359 55.342 54.000 -0.029 0.000 0.855 63 D CB -0.345 40.438 40.800 -0.028 0.000 0.979 63 D HN 0.212 nan 8.370 nan 0.000 0.452 64 L N -1.319 119.894 121.223 -0.017 0.000 2.358 64 L HA 0.668 5.008 4.340 -0.000 0.000 0.268 64 L C -0.531 176.354 176.870 0.024 0.000 1.032 64 L CA -1.003 53.837 54.840 -0.001 0.000 0.805 64 L CB 0.577 42.641 42.059 0.009 0.000 1.253 64 L HN -0.052 nan 8.230 nan 0.000 0.452 65 L N 0.154 121.413 121.223 0.060 0.000 2.388 65 L HA 0.823 5.163 4.340 -0.000 0.000 0.264 65 L C -1.072 175.871 176.870 0.121 0.000 0.998 65 L CA -0.439 54.453 54.840 0.087 0.000 0.817 65 L CB 2.344 44.468 42.059 0.108 0.000 1.338 65 L HN 0.432 nan 8.230 nan 0.000 0.414 66 V N 4.000 123.969 119.914 0.093 0.000 2.630 66 V HA 0.698 4.818 4.120 -0.000 0.000 0.305 66 V C -0.608 175.527 176.094 0.067 0.000 1.046 66 V CA -0.578 61.778 62.300 0.094 0.000 0.934 66 V CB 2.008 33.880 31.823 0.083 0.000 1.003 66 V HN 0.819 nan 8.190 nan 0.000 0.451 67 R N 4.535 125.067 120.500 0.053 0.000 2.621 67 R HA 0.752 5.092 4.340 -0.000 0.000 0.284 67 R C -1.585 174.744 176.300 0.048 0.000 0.998 67 R CA -0.652 55.447 56.100 -0.001 0.000 0.895 67 R CB 2.203 32.423 30.300 -0.133 0.000 1.195 67 R HN 0.515 nan 8.270 nan 0.000 0.450 68 I N 0.349 120.949 120.570 0.050 0.000 2.785 68 I HA 0.543 4.713 4.170 -0.000 0.000 0.302 68 I C 0.837 176.991 176.117 0.061 0.000 1.069 68 I CA -0.470 60.887 61.300 0.095 0.000 1.045 68 I CB 2.274 40.343 38.000 0.115 0.000 1.236 68 I HN 0.931 nan 8.210 nan 0.000 0.429 69 G N 2.137 111.004 108.800 0.111 0.000 2.176 69 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.232 69 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.232 69 G C 0.727 175.680 174.900 0.089 0.000 0.986 69 G CA 0.148 45.306 45.100 0.096 0.000 0.643 69 G HN 0.842 nan 8.290 nan 0.000 0.522 70 K N 0.373 120.863 120.400 0.149 0.000 2.188 70 K HA 0.150 4.470 4.320 -0.000 0.000 0.203 70 K C 1.176 178.018 176.600 0.403 0.000 1.033 70 K CA 1.766 58.224 56.287 0.285 0.000 1.296 70 K CB -1.213 31.643 32.500 0.594 0.000 1.009 70 K HN 0.838 nan 8.250 nan 0.000 0.243 71 H N 0.247 119.403 119.070 0.143 0.000 2.306 71 H HA 0.139 4.694 4.556 -0.000 0.000 0.307 71 H C 1.109 176.586 175.328 0.248 0.000 1.061 71 H CA 1.596 57.725 56.048 0.135 0.000 1.359 71 H CB 0.275 30.067 29.762 0.050 0.000 1.407 71 H HN 0.547 nan 8.280 nan 0.000 0.517 72 S N 0.288 116.032 115.700 0.074 0.000 2.499 72 S HA 0.106 4.576 4.470 -0.000 0.000 0.275 72 S C 1.313 175.894 174.600 -0.032 0.000 1.257 72 S CA -0.553 57.642 58.200 -0.007 0.000 1.050 72 S CB 0.604 63.778 63.200 -0.042 0.000 0.937 72 S HN 0.568 nan 8.310 nan 0.000 0.490 73 R N 3.224 123.685 120.500 -0.065 0.000 2.280 73 R HA -0.016 4.324 4.340 -0.000 0.000 0.207 73 R C 1.007 177.124 176.300 -0.304 0.000 1.043 73 R CA 1.484 57.347 56.100 -0.395 0.000 1.006 73 R CB -0.117 30.103 30.300 -0.132 0.000 0.885 73 R HN 0.683 nan 8.270 nan 0.000 0.467 74 T N -0.588 113.867 114.554 -0.166 0.000 3.311 74 T HA 0.171 4.521 4.350 -0.000 0.000 0.239 74 T C 0.240 174.885 174.700 -0.093 0.000 0.976 74 T CA -0.381 61.655 62.100 -0.107 0.000 1.283 74 T CB 0.091 68.931 68.868 -0.047 0.000 1.113 74 T HN 0.051 nan 8.240 nan 0.000 0.392 75 R N 0.389 120.853 120.500 -0.059 0.000 3.316 75 R HA 0.035 4.375 4.340 -0.000 0.000 0.269 75 R C -0.115 176.182 176.300 -0.005 0.000 0.895 75 R CA 0.761 56.850 56.100 -0.019 0.000 1.167 75 R CB -0.345 29.942 30.300 -0.021 0.000 1.084 75 R HN 0.438 nan 8.270 nan 0.000 0.471 76 Y N -2.186 118.065 120.300 -0.081 0.000 3.013 76 Y HA 0.472 5.022 4.550 -0.000 0.000 0.310 76 Y C 1.001 176.858 175.900 -0.072 0.000 1.450 76 Y CA -0.587 57.462 58.100 -0.086 0.000 1.091 76 Y CB 1.133 39.555 38.460 -0.063 0.000 1.373 76 Y HN 0.436 nan 8.280 nan 0.000 0.590 77 R N -0.531 119.804 120.500 -0.275 0.000 5.328 77 R HA 0.250 4.590 4.340 -0.000 0.000 0.106 77 R C -0.101 176.155 176.300 -0.073 0.000 1.206 77 R CA 0.086 56.161 56.100 -0.042 0.000 0.839 77 R CB -0.101 30.317 30.300 0.197 0.000 1.258 77 R HN 0.689 nan 8.270 nan 0.000 0.391 78 N N 0.910 119.582 118.700 -0.047 0.000 2.378 78 N HA 0.119 4.859 4.740 -0.000 0.000 0.243 78 N C 0.257 175.697 175.510 -0.115 0.000 1.137 78 N CA 0.296 53.317 53.050 -0.049 0.000 0.862 78 N CB 0.571 39.057 38.487 -0.002 0.000 1.116 78 N HN 0.310 nan 8.380 nan 0.000 0.499 79 I N -3.427 117.022 120.570 -0.201 0.000 4.779 79 I HA 0.309 4.479 4.170 -0.000 0.000 0.339 79 I C -0.136 175.829 176.117 -0.254 0.000 1.293 79 I CA -0.043 61.051 61.300 -0.344 0.000 1.324 79 I CB 0.490 38.117 38.000 -0.622 0.000 1.424 79 I HN -0.145 nan 8.210 nan 0.000 0.489 80 E N 2.490 122.559 120.200 -0.219 0.000 2.191 80 E HA 0.428 4.778 4.350 -0.000 0.000 0.278 80 E C -1.069 175.452 176.600 -0.132 0.000 0.972 80 E CA -0.655 55.631 56.400 -0.191 0.000 0.804 80 E CB 1.457 30.958 29.700 -0.330 0.000 1.110 80 E HN 0.116 nan 8.360 nan 0.000 0.394 81 K N 3.716 124.082 120.400 -0.058 0.000 2.221 81 K HA 0.648 4.968 4.320 -0.000 0.000 0.243 81 K C -1.078 175.515 176.600 -0.011 0.000 0.968 81 K CA -0.798 55.484 56.287 -0.009 0.000 0.846 81 K CB 1.208 33.739 32.500 0.051 0.000 1.141 81 K HN 0.611 nan 8.250 nan 0.000 0.434 82 I N 0.307 120.883 120.570 0.010 0.000 2.746 82 I HA 0.383 4.553 4.170 -0.000 0.000 0.290 82 I C -1.803 174.335 176.117 0.034 0.000 1.600 82 I CA 0.078 61.389 61.300 0.019 0.000 1.019 82 I CB 1.604 39.602 38.000 -0.004 0.000 1.426 82 I HN 0.634 nan 8.210 nan 0.000 0.460 83 S N 6.314 122.038 115.700 0.040 0.000 2.615 83 S HA 0.696 5.165 4.470 -0.000 0.000 0.269 83 S C -1.451 173.171 174.600 0.037 0.000 1.161 83 S CA -0.731 57.490 58.200 0.035 0.000 0.817 83 S CB 1.928 65.144 63.200 0.027 0.000 1.131 83 S HN 0.780 nan 8.310 nan 0.000 0.467 84 M N 3.250 122.864 119.600 0.024 0.000 2.508 84 M HA 0.587 5.067 4.480 -0.000 0.000 0.327 84 M C -0.939 175.355 176.300 -0.010 0.000 1.160 84 M CA -0.733 54.577 55.300 0.016 0.000 0.980 84 M CB 0.987 33.597 32.600 0.018 0.000 1.693 84 M HN 0.680 nan 8.290 nan 0.000 0.452 85 L N 1.982 123.191 121.223 -0.023 0.000 2.473 85 L HA 0.012 4.351 4.340 -0.000 0.000 0.280 85 L C 0.714 177.537 176.870 -0.079 0.000 1.266 85 L CA 0.427 55.227 54.840 -0.067 0.000 0.824 85 L CB -0.075 41.938 42.059 -0.076 0.000 1.091 85 L HN 0.888 nan 8.230 nan 0.000 0.534 86 E N -0.319 119.808 120.200 -0.121 0.000 2.514 86 E HA 0.120 4.470 4.350 -0.000 0.000 0.215 86 E C -0.472 176.044 176.600 -0.140 0.000 0.946 86 E CA 0.053 56.393 56.400 -0.100 0.000 1.038 86 E CB 0.839 30.494 29.700 -0.074 0.000 1.069 86 E HN 0.346 nan 8.360 nan 0.000 0.503 87 K N 0.538 120.801 120.400 -0.228 0.000 2.806 87 K HA 0.200 4.520 4.320 -0.000 0.000 0.293 87 K C -1.795 174.487 176.600 -0.529 0.000 1.135 87 K CA -0.299 55.777 56.287 -0.352 0.000 0.960 87 K CB 0.648 32.918 32.500 -0.384 0.000 1.374 87 K HN 0.049 nan 8.250 nan 0.000 0.400 88 I N 3.165 123.480 120.570 -0.425 0.000 2.488 88 I HA 0.372 4.542 4.170 -0.000 0.000 0.299 88 I C -0.769 175.104 176.117 -0.407 0.000 0.984 88 I CA -0.731 60.393 61.300 -0.293 0.000 1.250 88 I CB 0.777 38.727 38.000 -0.084 0.000 1.389 88 I HN 0.426 nan 8.210 nan 0.000 0.488 89 Y N 5.997 126.402 120.300 0.175 0.000 2.349 89 Y HA 0.446 4.996 4.550 -0.000 0.000 0.324 89 Y C -0.318 175.814 175.900 0.388 0.000 1.005 89 Y CA -0.720 57.565 58.100 0.309 0.000 1.240 89 Y CB 0.869 39.582 38.460 0.421 0.000 1.117 89 Y HN 0.258 nan 8.280 nan 0.000 0.463 90 I N 2.549 123.364 120.570 0.408 0.000 2.970 90 I HA 0.218 4.388 4.170 -0.000 0.000 0.310 90 I C 0.179 176.410 176.117 0.190 0.000 1.010 90 I CA -0.648 60.823 61.300 0.285 0.000 1.228 90 I CB 0.525 38.683 38.000 0.263 0.000 1.433 90 I HN 0.564 nan 8.210 nan 0.000 0.573 91 H N 4.779 123.746 119.070 -0.171 0.000 2.638 91 H HA 0.319 4.875 4.556 -0.000 0.000 0.317 91 H C -2.199 172.988 175.328 -0.235 0.000 1.006 91 H CA -2.243 53.458 56.048 -0.578 0.000 1.222 91 H CB 1.806 30.661 29.762 -1.512 0.000 1.419 91 H HN 0.286 nan 8.280 nan 0.000 0.489 92 P HA -0.137 nan 4.420 nan 0.000 0.228 92 P C 0.516 177.635 177.300 -0.303 0.000 1.143 92 P CA 0.908 63.780 63.100 -0.381 0.000 0.771 92 P CB 0.058 31.606 31.700 -0.253 0.000 0.764 93 R N -2.273 118.068 120.500 -0.266 0.000 2.642 93 R HA 0.144 4.484 4.340 -0.000 0.000 0.435 93 R C -0.005 176.314 176.300 0.032 0.000 1.046 93 R CA -0.745 55.313 56.100 -0.070 0.000 1.103 93 R CB -0.132 30.163 30.300 -0.008 0.000 1.425 93 R HN 0.141 nan 8.270 nan 0.000 0.586 94 Y N 1.687 121.908 120.300 -0.132 0.000 2.712 94 Y HA -0.030 4.520 4.550 -0.000 0.000 0.333 94 Y C -0.024 175.692 175.900 -0.306 0.000 1.225 94 Y CA -0.038 57.976 58.100 -0.143 0.000 1.499 94 Y CB 0.385 38.785 38.460 -0.098 0.000 1.288 94 Y HN -0.052 nan 8.280 nan 0.000 0.575 95 N N 6.928 125.876 118.700 0.413 0.000 2.806 95 N HA 0.085 4.824 4.740 -0.000 0.000 0.315 95 N C -0.130 175.397 175.510 0.029 0.000 1.738 95 N CA -0.270 52.758 53.050 -0.037 0.000 0.993 95 N CB -0.259 38.201 38.487 -0.044 0.000 1.324 95 N HN 0.713 nan 8.380 nan 0.000 0.493 96 W N 0.510 121.843 121.300 0.054 0.000 3.204 96 W HA -0.037 4.623 4.660 -0.000 0.000 0.290 96 W C 0.112 176.614 176.519 -0.027 0.000 1.331 96 W CA -0.446 56.919 57.345 0.034 0.000 1.421 96 W CB -0.550 28.756 29.460 -0.257 0.000 1.031 96 W HN 0.124 nan 8.180 nan 0.000 0.703 97 E N 2.682 122.855 120.200 -0.045 0.000 2.816 97 E HA -0.357 3.993 4.350 -0.000 0.000 0.235 97 E C 1.174 177.733 176.600 -0.068 0.000 0.972 97 E CA 2.951 59.321 56.400 -0.050 0.000 1.534 97 E CB -1.198 28.466 29.700 -0.060 0.000 1.465 97 E HN 0.689 nan 8.360 nan 0.000 0.464 98 N N -1.585 117.074 118.700 -0.069 0.000 1.997 98 N HA 0.150 4.890 4.740 -0.000 0.000 0.225 98 N C 0.234 175.633 175.510 -0.184 0.000 1.383 98 N CA 0.456 53.393 53.050 -0.188 0.000 0.770 98 N CB 0.043 38.452 38.487 -0.130 0.000 1.178 98 N HN 0.224 nan 8.380 nan 0.000 0.515 99 L N 0.500 121.726 121.223 0.005 0.000 3.471 99 L HA -0.173 4.167 4.340 -0.000 0.000 0.454 99 L C -0.903 175.985 176.870 0.030 0.000 1.286 99 L CA 0.327 55.223 54.840 0.093 0.000 0.872 99 L CB -0.891 41.205 42.059 0.062 0.000 1.842 99 L HN 0.405 nan 8.230 nan 0.000 0.801 100 D N 0.933 121.358 120.400 0.042 0.000 2.304 100 D HA 0.271 4.911 4.640 -0.000 0.000 0.247 100 D C 0.878 177.126 176.300 -0.086 0.000 1.089 100 D CA -0.063 53.948 54.000 0.018 0.000 0.910 100 D CB 0.735 41.557 40.800 0.037 0.000 1.199 100 D HN 0.257 nan 8.370 nan 0.000 0.426 101 R N 1.199 121.642 120.500 -0.096 0.000 3.502 101 R HA -0.199 4.141 4.340 -0.000 0.000 0.266 101 R C -0.300 175.793 176.300 -0.344 0.000 1.077 101 R CA 0.556 56.539 56.100 -0.195 0.000 0.718 101 R CB -1.377 28.826 30.300 -0.161 0.000 1.120 101 R HN 0.379 nan 8.270 nan 0.000 0.457 102 D N 1.062 121.262 120.400 -0.332 0.000 2.426 102 D HA 0.112 4.752 4.640 -0.000 0.000 0.271 102 D C 0.060 176.182 176.300 -0.296 0.000 1.376 102 D CA 0.885 54.612 54.000 -0.455 0.000 1.149 102 D CB 0.045 40.654 40.800 -0.318 0.000 1.118 102 D HN 0.378 nan 8.370 nan 0.000 0.529 103 I N 0.813 121.195 120.570 -0.314 0.000 2.984 103 I HA 0.629 4.799 4.170 -0.000 0.000 0.303 103 I C -1.893 174.196 176.117 -0.047 0.000 1.381 103 I CA -0.563 60.664 61.300 -0.121 0.000 0.988 103 I CB 1.931 39.869 38.000 -0.104 0.000 1.307 103 I HN 0.321 nan 8.210 nan 0.000 0.460 104 A N 4.851 127.779 122.820 0.180 0.000 2.583 104 A HA 0.682 5.002 4.320 -0.000 0.000 0.292 104 A C -2.329 175.529 177.584 0.456 0.000 1.045 104 A CA -0.474 51.771 52.037 0.348 0.000 0.672 104 A CB 1.521 20.666 19.000 0.243 0.000 1.283 104 A HN 0.973 nan 8.150 nan 0.000 0.419 105 L N -0.328 121.230 121.223 0.558 0.000 2.393 105 L HA 0.985 5.325 4.340 -0.000 0.000 0.260 105 L C -1.124 175.923 176.870 0.295 0.000 1.002 105 L CA -0.633 54.495 54.840 0.479 0.000 0.818 105 L CB 1.946 44.389 42.059 0.640 0.000 1.369 105 L HN 0.699 nan 8.230 nan 0.000 0.412 106 M N 3.501 123.144 119.600 0.071 0.000 2.035 106 M HA 0.363 4.843 4.480 -0.000 0.000 0.286 106 M C -0.905 175.124 176.300 -0.452 0.000 0.907 106 M CA -0.715 54.489 55.300 -0.159 0.000 0.935 106 M CB 1.553 34.127 32.600 -0.043 0.000 1.557 106 M HN 0.517 nan 8.290 nan 0.000 0.426 107 K N 4.667 124.604 120.400 -0.771 0.000 2.245 107 K HA 0.232 4.552 4.320 -0.000 0.000 0.281 107 K C -0.740 175.587 176.600 -0.455 0.000 1.079 107 K CA 0.180 55.834 56.287 -1.055 0.000 1.000 107 K CB -0.389 31.631 32.500 -0.799 0.000 1.038 107 K HN 0.734 nan 8.250 nan 0.000 0.430 108 L N 5.036 126.069 121.223 -0.317 0.000 2.667 108 L HA -0.084 4.256 4.340 -0.000 0.000 0.278 108 L C 1.748 178.566 176.870 -0.086 0.000 1.217 108 L CA 0.295 55.059 54.840 -0.126 0.000 0.935 108 L CB 0.137 42.172 42.059 -0.039 0.000 1.193 108 L HN 0.785 nan 8.230 nan 0.000 0.493 109 K N 3.709 124.071 120.400 -0.064 0.000 2.286 109 K HA -0.109 4.211 4.320 -0.000 0.000 0.203 109 K C 0.050 176.644 176.600 -0.010 0.000 1.045 109 K CA 1.375 57.642 56.287 -0.034 0.000 0.935 109 K CB 0.289 32.774 32.500 -0.025 0.000 0.737 109 K HN 0.565 nan 8.250 nan 0.000 0.460 110 K N 0.656 121.052 120.400 -0.008 0.000 2.502 110 K HA 0.343 4.663 4.320 -0.000 0.000 0.257 110 K C -2.838 173.767 176.600 0.008 0.000 0.938 110 K CA -2.147 54.143 56.287 0.004 0.000 0.819 110 K CB 2.171 34.673 32.500 0.004 0.000 1.333 110 K HN -0.129 nan 8.250 nan 0.000 0.434 111 P HA 0.130 nan 4.420 nan 0.000 0.286 111 P C -0.502 176.776 177.300 -0.037 0.000 1.269 111 P CA -0.597 62.500 63.100 -0.006 0.000 0.787 111 P CB 0.741 32.428 31.700 -0.021 0.000 0.920 112 V N 1.606 121.492 119.914 -0.046 0.000 2.368 112 V HA 0.547 4.667 4.120 -0.000 0.000 0.266 112 V C 0.724 176.682 176.094 -0.227 0.000 1.045 112 V CA -1.110 61.157 62.300 -0.055 0.000 0.899 112 V CB 0.070 31.923 31.823 0.051 0.000 1.006 112 V HN 0.639 nan 8.190 nan 0.000 0.470 113 A N 5.350 128.047 122.820 -0.205 0.000 2.366 113 A HA 0.772 5.092 4.320 -0.000 0.000 0.272 113 A C -0.131 177.339 177.584 -0.190 0.000 1.135 113 A CA -0.352 51.480 52.037 -0.342 0.000 0.804 113 A CB 0.015 18.908 19.000 -0.178 0.000 1.064 113 A HN 0.611 nan 8.150 nan 0.000 0.499 114 F N 1.362 121.334 119.950 0.036 0.000 2.426 114 F HA 0.616 5.143 4.527 -0.000 0.000 0.309 114 F C 1.250 177.107 175.800 0.094 0.000 1.246 114 F CA 0.124 58.157 58.000 0.054 0.000 1.229 114 F CB 0.270 39.259 39.000 -0.019 0.000 1.255 114 F HN 0.567 nan 8.300 nan 0.000 0.558 115 S N -1.374 114.547 115.700 0.370 0.000 2.688 115 S HA 0.151 4.621 4.470 -0.000 0.000 0.266 115 S C -0.216 174.501 174.600 0.196 0.000 1.061 115 S CA -0.784 57.574 58.200 0.263 0.000 0.844 115 S CB 0.485 63.824 63.200 0.232 0.000 1.103 115 S HN 0.559 nan 8.310 nan 0.000 0.471 116 D N 0.275 120.698 120.400 0.039 0.000 2.432 116 D HA -0.176 4.463 4.640 -0.000 0.000 0.200 116 D C 0.846 176.772 176.300 -0.623 0.000 1.021 116 D CA 2.244 56.047 54.000 -0.328 0.000 0.936 116 D CB -0.193 40.281 40.800 -0.543 0.000 0.881 116 D HN 0.552 nan 8.370 nan 0.000 0.459 117 Y N -1.038 119.297 120.300 0.058 0.000 2.535 117 Y HA 0.341 4.891 4.550 -0.000 0.000 0.264 117 Y C 0.978 176.920 175.900 0.070 0.000 1.087 117 Y CA -0.439 57.678 58.100 0.028 0.000 1.285 117 Y CB 0.841 39.312 38.460 0.018 0.000 1.200 117 Y HN -0.086 nan 8.280 nan 0.000 0.514 118 I N 0.661 121.392 120.570 0.268 0.000 2.390 118 I HA 0.473 4.643 4.170 -0.000 0.000 0.283 118 I C -1.517 174.774 176.117 0.290 0.000 1.016 118 I CA -0.404 61.065 61.300 0.281 0.000 1.151 118 I CB 0.721 38.900 38.000 0.299 0.000 1.293 118 I HN 0.119 nan 8.210 nan 0.000 0.458 119 H N 7.447 126.559 119.070 0.070 0.000 3.026 119 H HA 0.526 5.082 4.556 -0.000 0.000 0.352 119 H C -2.793 172.458 175.328 -0.129 0.000 1.090 119 H CA -1.091 54.851 56.048 -0.177 0.000 1.268 119 H CB 2.437 32.170 29.762 -0.048 0.000 1.816 119 H HN 0.357 nan 8.280 nan 0.000 0.518 120 P HA 0.052 nan 4.420 nan 0.000 0.274 120 P C -0.780 176.419 177.300 -0.168 0.000 1.264 120 P CA -0.298 62.651 63.100 -0.252 0.000 0.795 120 P CB 0.896 32.353 31.700 -0.404 0.000 1.064 121 V N -0.792 118.976 119.914 -0.243 0.000 3.040 121 V HA 0.410 4.530 4.120 -0.000 0.000 0.312 121 V C -0.093 175.822 176.094 -0.299 0.000 1.115 121 V CA -0.368 61.669 62.300 -0.438 0.000 0.998 121 V CB 2.262 33.713 31.823 -0.620 0.000 1.042 121 V HN 0.756 nan 8.190 nan 0.000 0.433 122 C N 3.029 122.097 119.300 -0.386 0.000 2.595 122 C HA 0.896 5.356 4.460 -0.000 0.000 0.338 122 C C -0.638 174.187 174.990 -0.275 0.000 1.219 122 C CA -1.095 57.721 59.018 -0.337 0.000 1.811 122 C CB 0.707 28.169 27.740 -0.464 0.000 2.313 122 C HN 0.596 nan 8.230 nan 0.000 0.499 123 L N 1.280 122.451 121.223 -0.086 0.000 2.334 123 L HA 0.662 5.002 4.340 -0.000 0.000 0.273 123 L C -2.212 174.833 176.870 0.291 0.000 1.013 123 L CA -1.739 53.168 54.840 0.113 0.000 0.816 123 L CB -0.333 41.803 42.059 0.128 0.000 1.278 123 L HN 0.406 nan 8.230 nan 0.000 0.431 124 P HA 0.106 nan 4.420 nan 0.000 0.271 124 P C -1.397 176.063 177.300 0.266 0.000 1.228 124 P CA -0.090 63.156 63.100 0.243 0.000 0.797 124 P CB 0.209 31.849 31.700 -0.100 0.000 0.914 125 D N -2.409 117.933 120.400 -0.097 0.000 2.964 125 D HA 0.248 4.888 4.640 -0.000 0.000 0.234 125 D C 0.778 176.845 176.300 -0.388 0.000 1.223 125 D CA -0.953 53.024 54.000 -0.038 0.000 0.889 125 D CB 0.958 41.776 40.800 0.032 0.000 1.609 125 D HN 0.214 nan 8.370 nan 0.000 0.523 126 R N 0.968 121.292 120.500 -0.294 0.000 2.228 126 R HA -0.357 3.983 4.340 -0.000 0.000 0.264 126 R C 1.138 177.275 176.300 -0.271 0.000 1.179 126 R CA 2.054 57.970 56.100 -0.306 0.000 0.998 126 R CB 0.080 30.366 30.300 -0.024 0.000 0.885 126 R HN 0.635 nan 8.270 nan 0.000 0.466 127 E N 0.033 120.111 120.200 -0.205 0.000 1.998 127 E HA -0.071 4.279 4.350 -0.000 0.000 0.196 127 E C -0.030 176.412 176.600 -0.263 0.000 1.003 127 E CA 1.621 57.908 56.400 -0.188 0.000 0.829 127 E CB -0.171 29.441 29.700 -0.147 0.000 0.777 127 E HN 0.147 nan 8.360 nan 0.000 0.460 128 T N 2.011 116.371 114.554 -0.322 0.000 2.778 128 T HA 0.077 4.427 4.350 -0.000 0.000 0.282 128 T C 0.701 175.158 174.700 -0.405 0.000 0.983 128 T CA 0.904 62.739 62.100 -0.443 0.000 1.193 128 T CB -0.176 68.246 68.868 -0.743 0.000 0.938 128 T HN 0.328 nan 8.240 nan 0.000 0.523 129 L N 1.624 122.698 121.223 -0.249 0.000 3.810 129 L HA -0.185 4.155 4.340 -0.000 0.000 0.076 129 L C 0.605 177.249 176.870 -0.377 0.000 4.283 129 L CA 0.263 54.958 54.840 -0.242 0.000 0.695 129 L CB -1.409 40.545 42.059 -0.175 0.000 3.487 129 L HN 0.402 nan 8.230 nan 0.000 0.985 130 L N 3.007 124.014 121.223 -0.360 0.000 4.348 130 L HA -0.028 4.312 4.340 -0.000 0.000 0.323 130 L C 0.390 176.992 176.870 -0.446 0.000 1.380 130 L CA 1.686 56.263 54.840 -0.438 0.000 1.142 130 L CB -1.380 40.407 42.059 -0.453 0.000 1.551 130 L HN 0.250 nan 8.230 nan 0.000 0.380 131 Q N 0.786 120.275 119.800 -0.519 0.000 2.309 131 Q HA 0.668 5.008 4.340 -0.000 0.000 0.273 131 Q C -0.359 175.400 176.000 -0.402 0.000 1.040 131 Q CA -0.702 54.742 55.803 -0.600 0.000 0.834 131 Q CB 1.990 29.983 28.738 -1.242 0.000 1.345 131 Q HN 0.519 nan 8.270 nan 0.000 0.414 132 A N 1.215 123.899 122.820 -0.227 0.000 2.603 132 A HA 0.317 4.637 4.320 -0.000 0.000 0.235 132 A C 1.263 178.929 177.584 0.136 0.000 1.035 132 A CA 1.546 53.541 52.037 -0.070 0.000 0.755 132 A CB -0.687 18.280 19.000 -0.056 0.000 0.954 132 A HN 1.303 nan 8.150 nan 0.000 0.511 133 G N 0.823 109.688 108.800 0.108 0.000 2.347 133 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.247 133 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.247 133 G C 0.102 175.082 174.900 0.133 0.000 1.037 133 G CA 0.654 45.823 45.100 0.115 0.000 0.622 133 G HN 0.996 nan 8.290 nan 0.000 0.521 134 Y N 2.381 122.624 120.300 -0.094 0.000 2.436 134 Y HA 0.562 5.112 4.550 -0.000 0.000 0.336 134 Y C 1.197 177.054 175.900 -0.072 0.000 1.049 134 Y CA -0.431 57.619 58.100 -0.084 0.000 1.294 134 Y CB 0.511 38.913 38.460 -0.098 0.000 1.179 134 Y HN 0.200 nan 8.280 nan 0.000 0.520 135 K N 1.467 121.896 120.400 0.047 0.000 2.117 135 K HA 0.717 5.037 4.320 -0.000 0.000 0.240 135 K C 0.274 176.891 176.600 0.028 0.000 1.031 135 K CA -0.443 55.847 56.287 0.006 0.000 0.909 135 K CB 0.732 33.196 32.500 -0.059 0.000 1.097 135 K HN 0.871 nan 8.250 nan 0.000 0.492 136 G N -1.157 107.597 108.800 -0.078 0.000 2.706 136 G HA2 0.558 4.518 3.960 -0.000 0.000 0.297 136 G HA3 0.558 4.518 3.960 -0.000 0.000 0.297 136 G C -1.554 173.056 174.900 -0.483 0.000 1.403 136 G CA -0.773 44.125 45.100 -0.337 0.000 0.954 136 G HN 0.587 nan 8.290 nan 0.000 0.500 137 R N -0.608 119.684 120.500 -0.345 0.000 2.368 137 R HA 0.873 5.213 4.340 -0.000 0.000 0.302 137 R C -0.497 175.593 176.300 -0.350 0.000 1.002 137 R CA -0.357 55.596 56.100 -0.245 0.000 0.929 137 R CB 1.683 31.914 30.300 -0.115 0.000 1.073 137 R HN 1.857 nan 8.270 nan 0.000 0.464 138 V N 2.598 122.380 119.914 -0.220 0.000 2.483 138 V HA 0.761 4.881 4.120 -0.000 0.000 0.297 138 V C -0.035 176.039 176.094 -0.033 0.000 1.027 138 V CA 0.360 62.619 62.300 -0.068 0.000 0.855 138 V CB 1.827 33.713 31.823 0.106 0.000 0.995 138 V HN 1.237 nan 8.190 nan 0.000 0.424 139 T N 3.116 117.637 114.554 -0.055 0.000 2.919 139 T HA 1.025 5.375 4.350 -0.000 0.000 0.282 139 T C 0.294 174.917 174.700 -0.128 0.000 1.020 139 T CA -0.483 61.531 62.100 -0.143 0.000 0.994 139 T CB 1.629 70.329 68.868 -0.281 0.000 1.180 139 T HN 2.069 nan 8.240 nan 0.000 0.566 140 G N -1.101 107.534 108.800 -0.276 0.000 2.347 140 G HA2 0.210 4.170 3.960 -0.000 0.000 0.321 140 G HA3 0.210 4.170 3.960 -0.000 0.000 0.321 140 G C -1.132 173.682 174.900 -0.144 0.000 1.412 140 G CA -0.879 44.089 45.100 -0.220 0.000 0.990 140 G HN 0.783 nan 8.290 nan 0.000 0.637 141 W N 1.242 122.553 121.300 0.018 0.000 2.937 141 W HA 0.463 5.123 4.660 -0.000 0.000 0.435 141 W C 1.031 177.562 176.519 0.020 0.000 0.912 141 W CA -0.468 56.881 57.345 0.006 0.000 2.209 141 W CB 0.691 30.146 29.460 -0.009 0.000 1.144 141 W HN 0.859 nan 8.180 nan 0.000 0.762 142 G N 1.379 110.328 108.800 0.248 0.000 2.611 142 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.273 142 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.273 142 G C 0.152 175.124 174.900 0.121 0.000 1.305 142 G CA -0.489 44.710 45.100 0.165 0.000 1.010 142 G HN -0.035 nan 8.290 nan 0.000 0.509 143 N N -0.028 118.726 118.700 0.091 0.000 2.360 143 N HA -0.018 4.722 4.740 -0.000 0.000 0.292 143 N C 1.640 177.185 175.510 0.058 0.000 1.330 143 N CA -0.173 52.917 53.050 0.067 0.000 1.009 143 N CB 0.285 38.807 38.487 0.057 0.000 1.419 143 N HN 0.302 nan 8.380 nan 0.000 0.487 144 L N 1.781 123.036 121.223 0.053 0.000 2.357 144 L HA -0.176 4.164 4.340 -0.000 0.000 0.220 144 L C 0.740 177.632 176.870 0.037 0.000 1.123 144 L CA 1.711 56.577 54.840 0.044 0.000 0.782 144 L CB -0.495 41.586 42.059 0.037 0.000 0.910 144 L HN 0.506 nan 8.230 nan 0.000 0.442 145 K N -2.236 118.186 120.400 0.037 0.000 2.617 145 K HA 0.234 4.554 4.320 -0.000 0.000 0.293 145 K C -0.495 176.124 176.600 0.032 0.000 1.034 145 K CA -0.928 55.378 56.287 0.032 0.000 0.884 145 K CB 1.597 34.112 32.500 0.025 0.000 1.541 145 K HN -0.180 nan 8.250 nan 0.000 0.409 151 Q N 0.796 120.621 119.800 0.041 0.000 2.320 151 Q HA 0.369 4.709 4.340 -0.000 0.000 0.272 151 Q C -3.004 173.033 176.000 0.061 0.000 1.023 151 Q CA -1.560 54.279 55.803 0.060 0.000 0.855 151 Q CB 3.107 31.878 28.738 0.054 0.000 1.367 151 Q HN 0.145 nan 8.270 nan 0.000 0.406 152 P HA 0.143 nan 4.420 nan 0.000 0.271 152 P C 0.134 177.480 177.300 0.075 0.000 1.244 152 P CA -0.083 63.064 63.100 0.079 0.000 0.793 152 P CB 0.695 32.456 31.700 0.102 0.000 0.984 153 S N -1.493 114.234 115.700 0.045 0.000 2.497 153 S HA 0.190 4.660 4.470 -0.000 0.000 0.218 153 S C 0.773 175.379 174.600 0.011 0.000 1.023 153 S CA -0.003 58.207 58.200 0.017 0.000 0.913 153 S CB 0.216 63.414 63.200 -0.002 0.000 0.800 153 S HN 0.281 nan 8.310 nan 0.000 0.505 154 V N 1.165 121.086 119.914 0.011 0.000 3.181 154 V HA 0.456 4.576 4.120 -0.000 0.000 0.308 154 V C -1.146 174.929 176.094 -0.032 0.000 1.214 154 V CA -1.206 61.034 62.300 -0.100 0.000 1.053 154 V CB 2.066 33.645 31.823 -0.406 0.000 1.069 154 V HN 0.210 nan 8.190 nan 0.000 0.441 155 L N 2.819 123.895 121.223 -0.246 0.000 2.529 155 L HA 0.212 4.552 4.340 -0.000 0.000 0.287 155 L C -0.162 176.556 176.870 -0.252 0.000 1.241 155 L CA 0.870 55.419 54.840 -0.484 0.000 0.857 155 L CB 0.155 41.882 42.059 -0.554 0.000 1.113 155 L HN 0.637 nan 8.230 nan 0.000 0.504 156 Q N 3.660 123.298 119.800 -0.271 0.000 2.325 156 Q HA 0.488 4.827 4.340 -0.000 0.000 0.270 156 Q C -1.126 174.796 176.000 -0.131 0.000 1.020 156 Q CA -0.519 55.206 55.803 -0.130 0.000 0.785 156 Q CB 1.982 30.691 28.738 -0.049 0.000 1.259 156 Q HN 0.526 nan 8.270 nan 0.000 0.452 157 V N 0.738 120.593 119.914 -0.098 0.000 2.448 157 V HA 0.845 4.965 4.120 -0.000 0.000 0.295 157 V C -0.556 175.518 176.094 -0.034 0.000 1.025 157 V CA -0.554 61.693 62.300 -0.088 0.000 0.859 157 V CB 1.672 33.429 31.823 -0.110 0.000 0.988 157 V HN 0.468 nan 8.190 nan 0.000 0.431 158 V N 4.645 124.550 119.914 -0.016 0.000 3.113 158 V HA 0.677 4.797 4.120 -0.000 0.000 0.316 158 V C -0.479 175.619 176.094 0.007 0.000 1.125 158 V CA -0.833 61.487 62.300 0.034 0.000 1.026 158 V CB 2.697 34.569 31.823 0.080 0.000 1.080 158 V HN 1.120 nan 8.190 nan 0.000 0.444 159 N N 2.234 120.968 118.700 0.057 0.000 2.371 159 N HA 0.726 5.466 4.740 -0.000 0.000 0.291 159 N C -1.829 173.696 175.510 0.025 0.000 1.053 159 N CA -0.549 52.511 53.050 0.017 0.000 0.870 159 N CB 1.940 40.465 38.487 0.063 0.000 1.503 159 N HN 0.399 nan 8.380 nan 0.000 0.485 160 L N 2.185 123.351 121.223 -0.094 0.000 2.445 160 L HA 0.632 4.972 4.340 -0.000 0.000 0.262 160 L C -2.591 174.199 176.870 -0.134 0.000 0.974 160 L CA -2.006 52.725 54.840 -0.181 0.000 0.822 160 L CB 2.674 44.747 42.059 0.023 0.000 1.339 160 L HN 0.283 nan 8.230 nan 0.000 0.409 161 P HA 0.232 nan 4.420 nan 0.000 0.279 161 P C -0.347 176.922 177.300 -0.052 0.000 1.239 161 P CA -0.408 62.605 63.100 -0.145 0.000 0.789 161 P CB 0.689 32.255 31.700 -0.224 0.000 0.933 162 I N 1.786 122.340 120.570 -0.028 0.000 3.494 162 I HA 0.103 4.272 4.170 -0.000 0.000 0.266 162 I C 0.727 176.773 176.117 -0.119 0.000 1.264 162 I CA -0.083 61.163 61.300 -0.090 0.000 1.230 162 I CB -0.252 37.643 38.000 -0.175 0.000 1.420 162 I HN 0.090 nan 8.210 nan 0.000 0.675 163 V N 0.960 120.770 119.914 -0.174 0.000 2.841 163 V HA 0.187 4.307 4.120 -0.000 0.000 0.310 163 V C -0.580 175.391 176.094 -0.205 0.000 1.090 163 V CA -0.958 61.203 62.300 -0.233 0.000 0.930 163 V CB 2.027 33.601 31.823 -0.415 0.000 1.014 163 V HN 0.649 nan 8.190 nan 0.000 0.425 164 E N 3.188 123.286 120.200 -0.171 0.000 2.729 164 E HA -0.015 4.335 4.350 -0.000 0.000 0.246 164 E C 1.140 177.662 176.600 -0.130 0.000 0.984 164 E CA 0.079 56.405 56.400 -0.124 0.000 0.951 164 E CB 0.091 29.737 29.700 -0.091 0.000 0.914 164 E HN 0.440 nan 8.360 nan 0.000 0.509 165 R N 5.800 126.238 120.500 -0.103 0.000 2.178 165 R HA -0.176 4.164 4.340 -0.000 0.000 0.257 165 R C -1.046 175.229 176.300 -0.042 0.000 1.163 165 R CA 1.745 57.803 56.100 -0.071 0.000 0.981 165 R CB -1.472 28.803 30.300 -0.042 0.000 0.878 165 R HN 0.509 nan 8.270 nan 0.000 0.454 166 P HA -0.070 nan 4.420 nan 0.000 0.212 166 P C 1.509 178.806 177.300 -0.006 0.000 1.180 166 P CA 1.282 64.378 63.100 -0.007 0.000 0.906 166 P CB -0.340 31.355 31.700 -0.008 0.000 0.782 167 V N 0.023 119.912 119.914 -0.042 0.000 2.370 167 V HA -0.307 3.813 4.120 -0.000 0.000 0.252 167 V C 2.670 178.717 176.094 -0.079 0.000 1.068 167 V CA 2.096 64.363 62.300 -0.056 0.000 1.061 167 V CB -2.131 29.628 31.823 -0.107 0.000 0.656 167 V HN 0.163 nan 8.190 nan 0.000 0.455 168 c N -0.608 117.907 118.600 -0.143 0.000 2.432 168 c HA -0.075 4.495 4.570 -0.000 0.000 0.282 168 c C 2.751 176.925 174.090 0.139 0.000 1.388 168 c CA 0.575 56.823 56.329 -0.135 0.000 1.777 168 c CB -1.053 41.302 42.510 -0.258 0.000 1.882 168 c HN 0.525 nan 8.230 nan 0.000 0.520 169 K N 0.425 120.897 120.400 0.119 0.000 2.076 169 K HA -0.053 4.267 4.320 -0.000 0.000 0.204 169 K C 0.677 177.392 176.600 0.191 0.000 1.051 169 K CA 0.925 57.317 56.287 0.176 0.000 0.949 169 K CB -0.203 32.367 32.500 0.117 0.000 0.726 169 K HN 0.542 nan 8.250 nan 0.000 0.443 170 D N 0.583 121.079 120.400 0.160 0.000 2.587 170 D HA 0.024 4.664 4.640 -0.000 0.000 0.233 170 D C 1.153 177.577 176.300 0.207 0.000 1.213 170 D CA 0.130 54.224 54.000 0.157 0.000 0.827 170 D CB 0.730 41.596 40.800 0.110 0.000 1.006 170 D HN 0.156 nan 8.370 nan 0.000 0.490 171 S N -0.990 114.887 115.700 0.296 0.000 2.398 171 S HA -0.007 4.463 4.470 -0.000 0.000 0.220 171 S C 1.385 176.171 174.600 0.310 0.000 1.046 171 S CA 0.380 58.822 58.200 0.403 0.000 0.953 171 S CB 0.157 63.762 63.200 0.675 0.000 0.856 171 S HN 0.011 nan 8.310 nan 0.000 0.506 172 T N 1.028 115.778 114.554 0.328 0.000 2.973 172 T HA 0.718 5.068 4.350 -0.000 0.000 0.308 172 T C 1.213 176.014 174.700 0.168 0.000 1.177 172 T CA 0.097 62.338 62.100 0.236 0.000 0.938 172 T CB 0.650 69.664 68.868 0.244 0.000 1.791 172 T HN 0.521 nan 8.240 nan 0.000 0.581 173 R N -0.993 119.584 120.500 0.128 0.000 2.471 173 R HA 0.452 4.792 4.340 -0.000 0.000 0.326 173 R C 0.212 176.542 176.300 0.050 0.000 0.875 173 R CA -0.288 55.861 56.100 0.082 0.000 1.102 173 R CB -0.722 29.613 30.300 0.057 0.000 1.749 173 R HN 0.649 nan 8.270 nan 0.000 0.487 174 I N 1.766 122.368 120.570 0.053 0.000 2.532 174 I HA 0.343 4.513 4.170 -0.000 0.000 0.292 174 I C 0.538 176.702 176.117 0.079 0.000 1.014 174 I CA -1.001 60.288 61.300 -0.019 0.000 1.340 174 I CB 1.746 39.601 38.000 -0.242 0.000 1.422 174 I HN 0.320 nan 8.210 nan 0.000 0.528 175 R N 7.309 127.841 120.500 0.053 0.000 2.248 175 R HA 0.373 4.713 4.340 -0.000 0.000 0.328 175 R C -0.827 175.557 176.300 0.140 0.000 1.067 175 R CA -0.374 55.780 56.100 0.090 0.000 0.924 175 R CB 0.220 30.551 30.300 0.053 0.000 1.013 175 R HN 0.548 nan 8.270 nan 0.000 0.454 176 I N 2.013 122.702 120.570 0.198 0.000 2.499 176 I HA 0.368 4.538 4.170 -0.000 0.000 0.296 176 I C 0.140 176.365 176.117 0.181 0.000 0.992 176 I CA -0.981 60.473 61.300 0.256 0.000 1.297 176 I CB 1.771 39.981 38.000 0.350 0.000 1.410 176 I HN 0.550 nan 8.210 nan 0.000 0.507 177 T N -0.906 113.758 114.554 0.183 0.000 2.895 177 T HA 0.230 4.580 4.350 -0.000 0.000 0.283 177 T C 0.634 175.421 174.700 0.144 0.000 1.014 177 T CA -0.784 61.397 62.100 0.134 0.000 1.037 177 T CB 1.596 70.528 68.868 0.108 0.000 1.006 177 T HN 0.701 nan 8.240 nan 0.000 0.468 178 D N 0.910 121.378 120.400 0.113 0.000 2.417 178 D HA -0.173 4.467 4.640 -0.000 0.000 0.225 178 D C 0.917 177.324 176.300 0.178 0.000 0.983 178 D CA 0.323 54.395 54.000 0.120 0.000 0.949 178 D CB -0.055 40.789 40.800 0.074 0.000 0.879 178 D HN 0.531 nan 8.370 nan 0.000 0.520 179 N N -0.278 118.527 118.700 0.176 0.000 2.368 179 N HA 0.055 4.795 4.740 -0.000 0.000 0.178 179 N C 0.190 175.857 175.510 0.261 0.000 1.076 179 N CA 0.031 53.207 53.050 0.210 0.000 0.889 179 N CB 0.553 39.104 38.487 0.105 0.000 1.040 179 N HN 0.176 nan 8.380 nan 0.000 0.463 180 M N 1.091 120.821 119.600 0.218 0.000 2.300 180 M HA 0.272 4.752 4.480 -0.000 0.000 0.348 180 M C -0.966 175.429 176.300 0.159 0.000 1.151 180 M CA -0.899 54.503 55.300 0.170 0.000 1.046 180 M CB 1.560 34.304 32.600 0.240 0.000 1.647 180 M HN -0.067 nan 8.290 nan 0.000 0.451 181 F N 2.059 121.965 119.950 -0.074 0.000 2.520 181 F HA 0.739 5.266 4.527 -0.000 0.000 0.322 181 F C -0.863 174.750 175.800 -0.312 0.000 1.103 181 F CA -1.810 56.054 58.000 -0.226 0.000 0.926 181 F CB 0.705 39.493 39.000 -0.353 0.000 1.154 181 F HN 0.694 nan 8.300 nan 0.000 0.453 182 c N 4.261 122.735 118.600 -0.210 0.000 2.322 182 c HA 0.967 5.537 4.570 -0.000 0.000 0.324 182 c C 0.082 174.054 174.090 -0.197 0.000 1.284 182 c CA 0.134 56.151 56.329 -0.520 0.000 1.606 182 c CB -0.292 41.461 42.510 -1.263 0.000 2.251 182 c HN 1.310 nan 8.230 nan 0.000 0.502 183 A N 3.951 126.769 122.820 -0.004 0.000 2.269 183 A HA 0.772 5.092 4.320 -0.000 0.000 0.327 183 A C -0.657 177.050 177.584 0.204 0.000 1.112 183 A CA -0.619 51.488 52.037 0.116 0.000 0.865 183 A CB 0.325 19.460 19.000 0.226 0.000 1.227 183 A HN 0.924 nan 8.150 nan 0.000 0.498 184 Y N 0.070 120.490 120.300 0.201 0.000 2.245 184 Y HA 0.086 4.636 4.550 -0.000 0.000 0.355 184 Y C 1.723 177.767 175.900 0.240 0.000 1.278 184 Y CA 0.501 58.703 58.100 0.170 0.000 1.593 184 Y CB 0.536 39.058 38.460 0.104 0.000 1.393 184 Y HN 0.620 nan 8.280 nan 0.000 0.662 185 K N 0.010 120.641 120.400 0.386 0.000 2.367 185 K HA 0.028 4.348 4.320 -0.000 0.000 0.195 185 K C -0.026 176.679 176.600 0.174 0.000 1.060 185 K CA -0.174 56.296 56.287 0.304 0.000 1.022 185 K CB 0.289 32.933 32.500 0.240 0.000 0.894 185 K HN 0.474 nan 8.250 nan 0.000 0.540 186 K N 2.425 122.734 120.400 -0.152 0.000 5.934 186 K HA -0.235 4.085 4.320 -0.000 0.000 0.600 186 K C -0.562 175.827 176.600 -0.351 0.000 2.478 186 K CA 0.975 57.070 56.287 -0.321 0.000 1.875 186 K CB 0.187 32.380 32.500 -0.511 0.000 1.808 186 K HN 0.251 nan 8.250 nan 0.000 0.288 187 R N 2.063 122.412 120.500 -0.253 0.000 2.919 187 R HA 0.884 5.224 4.340 -0.000 0.000 0.260 187 R C 0.075 176.369 176.300 -0.010 0.000 1.067 187 R CA -0.804 55.243 56.100 -0.087 0.000 1.003 187 R CB 1.881 32.164 30.300 -0.028 0.000 1.192 187 R HN 0.801 nan 8.270 nan 0.000 0.488 188 G N -0.090 108.779 108.800 0.116 0.000 2.361 188 G HA2 0.366 4.326 3.960 -0.000 0.000 0.299 188 G HA3 0.366 4.326 3.960 -0.000 0.000 0.299 188 G C -2.116 172.888 174.900 0.173 0.000 1.544 188 G CA -0.469 44.728 45.100 0.163 0.000 0.860 188 G HN 0.609 nan 8.290 nan 0.000 0.610 189 D N -0.895 119.596 120.400 0.152 0.000 2.712 189 D HA 0.479 5.119 4.640 -0.000 0.000 0.231 189 D C -0.518 175.858 176.300 0.127 0.000 1.105 189 D CA 0.218 54.309 54.000 0.150 0.000 0.762 189 D CB 1.492 42.361 40.800 0.115 0.000 2.410 189 D HN 1.110 nan 8.370 nan 0.000 0.467 190 A N 2.206 125.108 122.820 0.137 0.000 2.276 190 A HA 0.591 4.911 4.320 -0.000 0.000 0.300 190 A C 0.313 177.943 177.584 0.077 0.000 1.235 190 A CA -0.443 51.659 52.037 0.109 0.000 0.867 190 A CB 0.665 19.747 19.000 0.135 0.000 1.137 190 A HN 0.600 nan 8.150 nan 0.000 0.527 191 c N 1.331 119.979 118.600 0.079 0.000 2.589 191 c HA 0.471 5.041 4.570 -0.000 0.000 0.409 191 c C 0.945 175.081 174.090 0.078 0.000 1.851 191 c CA -0.534 55.839 56.329 0.072 0.000 1.823 191 c CB 0.691 43.241 42.510 0.067 0.000 1.985 191 c HN 0.937 nan 8.230 nan 0.000 0.472 192 E N -0.165 120.075 120.200 0.067 0.000 2.900 192 E HA 0.125 4.475 4.350 -0.000 0.000 0.259 192 E C 1.080 177.730 176.600 0.083 0.000 0.918 192 E CA 1.336 57.773 56.400 0.062 0.000 0.960 192 E CB -0.126 29.602 29.700 0.046 0.000 0.908 192 E HN 1.139 nan 8.360 nan 0.000 0.511 193 G N 4.496 113.350 108.800 0.089 0.000 2.184 193 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.264 193 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.264 193 G C 0.664 175.665 174.900 0.168 0.000 0.975 193 G CA 0.425 45.599 45.100 0.123 0.000 0.642 193 G HN 0.680 nan 8.290 nan 0.000 0.536 194 D N 0.490 120.974 120.400 0.141 0.000 2.183 194 D HA 0.063 4.703 4.640 -0.000 0.000 0.203 194 D C 1.774 178.169 176.300 0.158 0.000 0.969 194 D CA 1.111 55.199 54.000 0.146 0.000 0.842 194 D CB -0.188 40.679 40.800 0.113 0.000 0.957 194 D HN 0.508 nan 8.370 nan 0.000 0.484 195 S N -0.709 115.080 115.700 0.150 0.000 2.593 195 S HA 0.100 4.570 4.470 -0.000 0.000 0.303 195 S C 1.427 176.150 174.600 0.204 0.000 1.267 195 S CA 1.220 59.528 58.200 0.181 0.000 1.047 195 S CB 0.223 63.541 63.200 0.197 0.000 0.777 195 S HN 0.526 nan 8.310 nan 0.000 0.498 196 G N 2.849 111.773 108.800 0.207 0.000 2.162 196 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.260 196 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.260 196 G C 0.544 175.568 174.900 0.206 0.000 0.976 196 G CA 0.340 45.561 45.100 0.201 0.000 0.655 196 G HN 1.362 nan 8.290 nan 0.000 0.533 197 G N 0.142 109.066 108.800 0.206 0.000 2.539 197 G HA2 0.630 4.590 3.960 -0.000 0.000 0.258 197 G HA3 0.630 4.590 3.960 -0.000 0.000 0.258 197 G C -1.930 173.123 174.900 0.255 0.000 1.202 197 G CA -0.586 44.641 45.100 0.210 0.000 0.851 197 G HN 0.256 nan 8.290 nan 0.000 0.556 198 P HA 0.285 nan 4.420 nan 0.000 0.279 198 P C -1.043 176.464 177.300 0.345 0.000 1.252 198 P CA -0.527 62.754 63.100 0.302 0.000 0.811 198 P CB 1.068 32.964 31.700 0.326 0.000 1.035 199 F N 2.000 122.071 119.950 0.202 0.000 2.584 199 F HA 0.226 4.753 4.527 -0.000 0.000 0.328 199 F C -0.433 175.478 175.800 0.186 0.000 1.407 199 F CA -0.916 57.174 58.000 0.150 0.000 1.145 199 F CB 0.128 39.154 39.000 0.042 0.000 1.440 199 F HN -0.007 nan 8.300 nan 0.000 0.580 200 V N 1.759 121.815 119.914 0.236 0.000 2.555 200 V HA 0.424 4.544 4.120 -0.000 0.000 0.286 200 V C -0.011 176.274 176.094 0.320 0.000 1.044 200 V CA -0.353 62.128 62.300 0.303 0.000 1.026 200 V CB 1.250 33.293 31.823 0.366 0.000 0.981 200 V HN 0.684 nan 8.190 nan 0.000 0.480 201 M N 4.212 124.070 119.600 0.430 0.000 2.465 201 M HA 0.513 4.993 4.480 -0.000 0.000 0.316 201 M C -0.550 175.912 176.300 0.269 0.000 1.121 201 M CA -0.747 54.758 55.300 0.341 0.000 0.934 201 M CB 2.088 34.831 32.600 0.238 0.000 1.692 201 M HN 0.874 nan 8.290 nan 0.000 0.444 202 K N 2.152 122.519 120.400 -0.055 0.000 2.213 202 K HA 0.354 4.674 4.320 -0.000 0.000 0.270 202 K C -0.359 176.060 176.600 -0.303 0.000 1.002 202 K CA -0.260 55.692 56.287 -0.558 0.000 0.868 202 K CB 1.618 33.399 32.500 -1.198 0.000 1.093 202 K HN 0.785 nan 8.250 nan 0.000 0.454 203 S N 3.128 118.674 115.700 -0.257 0.000 2.118 203 S HA -0.083 4.387 4.470 -0.000 0.000 0.175 203 S C 0.628 175.103 174.600 -0.209 0.000 1.365 203 S CA 0.830 58.898 58.200 -0.220 0.000 1.837 203 S CB -0.249 62.810 63.200 -0.235 0.000 0.537 203 S HN 0.986 nan 8.310 nan 0.000 0.374 204 N N 1.418 120.069 118.700 -0.082 0.000 2.139 204 N HA -0.387 4.353 4.740 -0.000 0.000 0.233 204 N C 0.123 175.598 175.510 -0.058 0.000 1.321 204 N CA 1.339 54.362 53.050 -0.045 0.000 0.801 204 N CB -2.036 36.451 38.487 -0.000 0.000 1.254 204 N HN 0.852 nan 8.380 nan 0.000 0.625 205 N N -3.115 115.520 118.700 -0.108 0.000 2.716 205 N HA -0.328 4.412 4.740 -0.000 0.000 0.250 205 N C -0.521 174.861 175.510 -0.215 0.000 1.033 205 N CA 0.701 53.643 53.050 -0.179 0.000 0.727 205 N CB -0.663 37.738 38.487 -0.142 0.000 0.950 205 N HN 0.409 nan 8.380 nan 0.000 0.541 206 R N -0.476 119.945 120.500 -0.131 0.000 2.596 206 R HA 0.559 4.899 4.340 -0.000 0.000 0.267 206 R C -0.874 175.314 176.300 -0.187 0.000 1.026 206 R CA -0.318 55.737 56.100 -0.075 0.000 1.087 206 R CB 0.506 30.883 30.300 0.128 0.000 1.132 206 R HN 0.372 nan 8.270 nan 0.000 0.531 207 W N 1.927 123.157 121.300 -0.115 0.000 2.314 207 W HA 0.309 4.969 4.660 -0.000 0.000 0.310 207 W C -0.720 175.593 176.519 -0.345 0.000 1.075 207 W CA -0.228 57.004 57.345 -0.188 0.000 1.253 207 W CB 0.812 30.015 29.460 -0.428 0.000 1.238 207 W HN 0.379 nan 8.180 nan 0.000 0.440 208 Y N 2.472 122.835 120.300 0.105 0.000 2.356 208 Y HA 0.146 4.696 4.550 -0.000 0.000 0.334 208 Y C 0.558 176.516 175.900 0.096 0.000 0.958 208 Y CA -1.030 57.092 58.100 0.036 0.000 1.196 208 Y CB 1.243 39.695 38.460 -0.012 0.000 1.137 208 Y HN 0.291 nan 8.280 nan 0.000 0.485 209 Q N 4.431 124.289 119.800 0.097 0.000 2.371 209 Q HA 0.008 4.348 4.340 -0.000 0.000 0.254 209 Q C 0.598 176.758 176.000 0.268 0.000 1.264 209 Q CA 0.047 55.955 55.803 0.175 0.000 0.904 209 Q CB 0.432 29.238 28.738 0.114 0.000 1.507 209 Q HN 0.781 nan 8.270 nan 0.000 0.495 210 M N 1.421 121.230 119.600 0.348 0.000 2.419 210 M HA 0.138 4.618 4.480 -0.000 0.000 0.264 210 M C 0.854 177.385 176.300 0.384 0.000 1.082 210 M CA 0.692 56.173 55.300 0.301 0.000 1.119 210 M CB -0.075 32.641 32.600 0.194 0.000 1.398 210 M HN 0.555 nan 8.290 nan 0.000 0.453 211 G N -0.150 108.894 108.800 0.406 0.000 2.749 211 G HA2 0.722 4.682 3.960 -0.000 0.000 0.300 211 G HA3 0.722 4.682 3.960 -0.000 0.000 0.300 211 G C -1.582 173.471 174.900 0.255 0.000 1.352 211 G CA -0.687 44.549 45.100 0.227 0.000 0.789 211 G HN 0.166 nan 8.290 nan 0.000 0.509 212 I N 0.159 120.833 120.570 0.173 0.000 2.607 212 I HA 0.296 4.466 4.170 -0.000 0.000 0.290 212 I C -0.289 175.924 176.117 0.161 0.000 1.129 212 I CA -1.158 60.264 61.300 0.204 0.000 1.042 212 I CB 2.392 40.474 38.000 0.137 0.000 1.242 212 I HN 0.246 nan 8.210 nan 0.000 0.421 213 V N 3.603 123.614 119.914 0.160 0.000 2.434 213 V HA 0.004 4.124 4.120 -0.000 0.000 0.281 213 V C 1.019 177.078 176.094 -0.059 0.000 1.005 213 V CA 0.558 62.806 62.300 -0.086 0.000 1.089 213 V CB 0.454 32.273 31.823 -0.005 0.000 0.978 213 V HN 1.019 nan 8.190 nan 0.000 0.474 214 S N 5.496 121.111 115.700 -0.142 0.000 2.694 214 S HA 0.259 4.729 4.470 -0.000 0.000 0.225 214 S C 0.451 175.217 174.600 0.276 0.000 1.012 214 S CA 0.225 58.426 58.200 0.003 0.000 0.896 214 S CB 0.442 63.684 63.200 0.070 0.000 0.838 214 S HN 0.914 nan 8.310 nan 0.000 0.604 215 W N -0.202 121.070 121.300 -0.046 0.000 3.121 215 W HA 0.600 5.260 4.660 -0.000 0.000 0.415 215 W C -0.538 175.984 176.519 0.004 0.000 1.059 215 W CA -0.525 56.824 57.345 0.006 0.000 1.185 215 W CB 0.381 29.837 29.460 -0.007 0.000 1.478 215 W HN 0.811 nan 8.180 nan 0.000 0.615 216 G N 1.186 110.328 108.800 0.569 0.000 2.306 216 G HA2 0.296 4.256 3.960 -0.000 0.000 0.340 216 G HA3 0.296 4.256 3.960 -0.000 0.000 0.340 216 G C -1.599 173.499 174.900 0.331 0.000 1.630 216 G CA -0.785 44.542 45.100 0.379 0.000 0.937 216 G HN 0.618 nan 8.290 nan 0.000 0.693 220 c N -0.007 118.624 118.600 0.052 0.000 4.005 220 c HA 0.613 5.183 4.570 -0.000 0.000 0.365 220 c C -0.114 174.000 174.090 0.041 0.000 2.952 220 c CA -0.304 56.056 56.329 0.051 0.000 1.581 220 c CB -0.797 41.742 42.510 0.049 0.000 2.863 220 c HN 0.835 nan 8.230 nan 0.000 0.340 221 R N 0.694 121.187 120.500 -0.013 0.000 2.633 221 R HA 0.236 4.576 4.340 -0.000 0.000 0.255 221 R C -2.044 174.226 176.300 -0.050 0.000 1.106 221 R CA -0.332 55.756 56.100 -0.019 0.000 0.959 221 R CB 0.714 31.008 30.300 -0.010 0.000 1.259 221 R HN 0.061 nan 8.270 nan 0.000 0.453 222 D N 2.882 123.265 120.400 -0.028 0.000 2.482 222 D HA 0.249 4.889 4.640 -0.000 0.000 0.244 222 D C 0.897 177.176 176.300 -0.034 0.000 1.242 222 D CA 1.527 55.512 54.000 -0.025 0.000 1.097 222 D CB 0.799 41.600 40.800 0.001 0.000 1.109 222 D HN 0.785 nan 8.370 nan 0.000 0.510 223 G N 1.027 109.763 108.800 -0.107 0.000 3.987 223 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.220 223 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.220 223 G C 0.316 175.096 174.900 -0.200 0.000 0.871 223 G CA -0.479 44.569 45.100 -0.085 0.000 0.881 223 G HN 0.328 nan 8.290 nan 0.000 0.674 224 K N -0.205 119.913 120.400 -0.470 0.000 2.556 224 K HA 0.654 4.974 4.320 -0.000 0.000 0.274 224 K C -1.581 174.491 176.600 -0.880 0.000 0.966 224 K CA -0.730 55.230 56.287 -0.545 0.000 0.865 224 K CB 1.920 34.412 32.500 -0.012 0.000 1.444 224 K HN 0.032 nan 8.250 nan 0.000 0.433 225 Y N -1.048 119.355 120.300 0.172 0.000 2.598 225 Y HA 0.523 5.073 4.550 -0.000 0.000 0.340 225 Y C 0.820 176.814 175.900 0.157 0.000 1.038 225 Y CA -0.930 57.224 58.100 0.089 0.000 1.100 225 Y CB 1.250 39.663 38.460 -0.078 0.000 1.281 225 Y HN 0.680 nan 8.280 nan 0.000 0.488 226 G N 0.255 109.187 108.800 0.220 0.000 2.616 226 G HA2 0.484 4.444 3.960 -0.000 0.000 0.268 226 G HA3 0.484 4.444 3.960 -0.000 0.000 0.268 226 G C -1.660 173.262 174.900 0.036 0.000 1.213 226 G CA -0.286 44.899 45.100 0.142 0.000 0.926 226 G HN 0.304 nan 8.290 nan 0.000 0.523 227 F N -0.964 118.623 119.950 -0.604 0.000 2.556 227 F HA 0.597 5.124 4.527 -0.000 0.000 0.314 227 F C -0.678 174.748 175.800 -0.623 0.000 1.106 227 F CA -0.923 56.677 58.000 -0.667 0.000 0.911 227 F CB 2.097 40.312 39.000 -1.308 0.000 1.190 227 F HN 0.307 nan 8.300 nan 0.000 0.448 228 Y N -1.113 118.828 120.300 -0.597 0.000 2.693 228 Y HA 0.648 5.198 4.550 -0.000 0.000 0.331 228 Y C 0.125 175.667 175.900 -0.596 0.000 1.092 228 Y CA -1.915 55.789 58.100 -0.659 0.000 1.131 228 Y CB 0.924 38.799 38.460 -0.976 0.000 1.318 228 Y HN 0.494 nan 8.280 nan 0.000 0.510 229 T N -1.747 112.679 114.554 -0.213 0.000 2.799 229 T HA 0.141 4.491 4.350 -0.000 0.000 0.286 229 T C -0.233 174.492 174.700 0.042 0.000 0.973 229 T CA -0.655 61.408 62.100 -0.063 0.000 1.035 229 T CB 0.531 69.397 68.868 -0.003 0.000 0.932 229 T HN 0.613 nan 8.240 nan 0.000 0.469 230 H N 3.537 122.689 119.070 0.138 0.000 4.181 230 H HA 0.035 4.590 4.556 -0.000 0.000 0.216 230 H C 1.246 176.709 175.328 0.225 0.000 1.325 230 H CA -0.389 55.814 56.048 0.257 0.000 1.529 230 H CB -0.650 29.225 29.762 0.187 0.000 1.761 230 H HN 0.581 nan 8.280 nan 0.000 0.727 231 V N 3.990 124.114 119.914 0.350 0.000 2.708 231 V HA -0.321 3.799 4.120 -0.000 0.000 0.264 231 V C 1.958 178.276 176.094 0.374 0.000 1.124 231 V CA 1.777 64.271 62.300 0.325 0.000 1.138 231 V CB -0.898 31.107 31.823 0.303 0.000 0.706 231 V HN 0.443 nan 8.190 nan 0.000 0.493 232 F N 0.422 120.588 119.950 0.360 0.000 2.202 232 F HA 0.115 4.642 4.527 -0.000 0.000 0.279 232 F C 2.518 178.339 175.800 0.034 0.000 1.077 232 F CA 1.057 59.202 58.000 0.242 0.000 1.193 232 F CB -0.441 38.746 39.000 0.313 0.000 1.090 232 F HN -0.144 nan 8.300 nan 0.000 0.516 233 R N 0.453 120.824 120.500 -0.215 0.000 2.191 233 R HA -0.263 4.077 4.340 -0.000 0.000 0.248 233 R C 1.932 178.086 176.300 -0.243 0.000 1.127 233 R CA 2.328 58.231 56.100 -0.328 0.000 0.943 233 R CB -1.394 28.700 30.300 -0.344 0.000 0.891 233 R HN 0.325 nan 8.270 nan 0.000 0.439 234 L N 1.361 122.514 121.223 -0.117 0.000 2.700 234 L HA -0.074 4.266 4.340 -0.000 0.000 0.240 234 L C 2.089 178.939 176.870 -0.034 0.000 1.162 234 L CA 0.479 55.286 54.840 -0.054 0.000 0.874 234 L CB -0.220 41.819 42.059 -0.032 0.000 1.001 234 L HN 0.087 nan 8.230 nan 0.000 0.447 235 K N 0.746 120.993 120.400 -0.256 0.000 2.283 235 K HA -0.159 4.161 4.320 -0.000 0.000 0.202 235 K C 1.724 178.179 176.600 -0.241 0.000 1.048 235 K CA 1.234 57.319 56.287 -0.336 0.000 0.948 235 K CB 0.124 32.077 32.500 -0.912 0.000 0.742 235 K HN 0.279 nan 8.250 nan 0.000 0.458 236 K N -0.857 119.424 120.400 -0.198 0.000 1.973 236 K HA -0.134 4.186 4.320 -0.000 0.000 0.210 236 K C 1.993 178.572 176.600 -0.035 0.000 1.045 236 K CA 1.626 57.850 56.287 -0.106 0.000 0.937 236 K CB -0.728 31.741 32.500 -0.051 0.000 0.721 236 K HN 0.234 nan 8.250 nan 0.000 0.438 237 W N 3.029 124.285 121.300 -0.074 0.000 2.332 237 W HA -0.096 4.564 4.660 -0.000 0.000 0.321 237 W C 0.525 177.038 176.519 -0.010 0.000 1.219 237 W CA 1.067 58.418 57.345 0.009 0.000 1.277 237 W CB -0.392 29.130 29.460 0.103 0.000 1.161 237 W HN -0.085 nan 8.180 nan 0.000 0.476 238 I N 0.000 120.493 120.570 -0.129 0.000 2.984 238 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 238 I CA 0.000 61.036 61.300 -0.440 0.000 1.566 238 I CB 0.000 37.951 38.000 -0.081 0.000 1.214 238 I HN 0.000 nan 8.210 nan 0.000 0.494