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 1xmn_1_F DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF GE 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 0.000 176.135 176.117 0.029 0.000 1.063 16 I CA 0.000 61.316 61.300 0.027 0.000 1.566 16 I CB 0.000 37.995 38.000 -0.008 0.000 1.214 17 V N 5.907 125.846 119.914 0.043 0.000 2.427 17 V HA 0.474 4.594 4.120 0.000 0.000 0.286 17 V C 0.761 176.883 176.094 0.046 0.000 1.034 17 V CA -0.326 61.999 62.300 0.041 0.000 0.893 17 V CB 1.379 33.228 31.823 0.043 0.000 0.982 17 V HN 0.850 nan 8.190 nan 0.000 0.452 18 E N 1.510 121.731 120.200 0.036 0.000 2.637 18 E HA -0.177 4.173 4.350 0.000 0.000 0.265 18 E C 0.528 177.152 176.600 0.040 0.000 1.073 18 E CA 1.014 57.437 56.400 0.038 0.000 0.778 18 E CB -1.268 28.462 29.700 0.051 0.000 1.362 18 E HN 0.992 nan 8.360 nan 0.000 0.413 19 G N -0.106 108.709 108.800 0.026 0.000 2.702 19 G HA2 0.720 4.680 3.960 0.000 0.000 0.254 19 G HA3 0.720 4.680 3.960 0.000 0.000 0.254 19 G C -0.026 174.875 174.900 0.001 0.000 1.380 19 G CA 0.361 45.470 45.100 0.015 0.000 1.042 19 G HN 0.368 nan 8.290 nan 0.000 0.557 20 S N -1.437 114.255 115.700 -0.014 0.000 2.685 20 S HA 0.492 4.962 4.470 0.000 0.000 0.282 20 S C -1.638 172.940 174.600 -0.037 0.000 1.159 20 S CA -0.823 57.367 58.200 -0.016 0.000 0.833 20 S CB 1.806 65.004 63.200 -0.004 0.000 1.151 20 S HN 0.340 nan 8.310 nan 0.000 0.485 21 D N 1.648 122.033 120.400 -0.024 0.000 2.458 21 D HA 0.519 5.159 4.640 0.000 0.000 0.243 21 D C 0.470 176.762 176.300 -0.013 0.000 1.146 21 D CA 0.560 54.543 54.000 -0.028 0.000 0.877 21 D CB 0.821 41.631 40.800 0.016 0.000 1.176 21 D HN 0.860 nan 8.370 nan 0.000 0.461 22 A N 2.891 125.691 122.820 -0.034 0.000 2.351 22 A HA 0.251 4.571 4.320 0.000 0.000 0.257 22 A C 0.445 178.096 177.584 0.111 0.000 1.087 22 A CA -0.453 51.577 52.037 -0.013 0.000 0.798 22 A CB 0.361 19.306 19.000 -0.092 0.000 1.033 22 A HN 0.557 nan 8.150 nan 0.000 0.488 23 E N 0.672 120.884 120.200 0.020 0.000 2.349 23 E HA 0.258 4.608 4.350 0.000 0.000 0.262 23 E C -0.304 176.262 176.600 -0.056 0.000 1.088 23 E CA -0.715 55.678 56.400 -0.012 0.000 0.899 23 E CB 0.640 30.313 29.700 -0.044 0.000 1.044 23 E HN 0.461 nan 8.360 nan 0.000 0.420 24 I N 1.919 122.395 120.570 -0.157 0.000 2.752 24 I HA -0.054 4.116 4.170 0.000 0.000 0.289 24 I C 1.552 177.619 176.117 -0.082 0.000 1.197 24 I CA 1.047 62.242 61.300 -0.175 0.000 1.432 24 I CB -0.648 37.260 38.000 -0.152 0.000 1.359 24 I HN 0.933 nan 8.210 nan 0.000 0.571 25 G N 5.476 114.256 108.800 -0.032 0.000 2.166 25 G HA2 -0.367 3.593 3.960 0.000 0.000 0.260 25 G HA3 -0.367 3.593 3.960 0.000 0.000 0.260 25 G C 1.020 175.755 174.900 -0.274 0.000 0.986 25 G CA 0.702 45.718 45.100 -0.139 0.000 0.683 25 G HN 0.656 nan 8.290 nan 0.000 0.527 26 M N -0.018 119.433 119.600 -0.248 0.000 2.296 26 M HA 0.202 4.682 4.480 0.000 0.000 0.265 26 M C 1.408 177.361 176.300 -0.578 0.000 1.064 26 M CA 1.952 57.052 55.300 -0.333 0.000 1.109 26 M CB 0.242 32.711 32.600 -0.219 0.000 1.396 26 M HN 0.356 nan 8.290 nan 0.000 0.430 27 S N 0.499 115.833 115.700 -0.609 0.000 2.235 27 S HA 0.332 4.802 4.470 0.000 0.000 0.152 27 S C -1.939 172.090 174.600 -0.953 0.000 1.649 27 S CA -1.284 56.345 58.200 -0.952 0.000 1.277 27 S CB 0.540 63.428 63.200 -0.520 0.000 1.299 27 S HN 0.233 nan 8.310 nan 0.000 0.388 28 P HA -0.014 nan 4.420 nan 0.000 0.228 28 P C 0.608 177.734 177.300 -0.290 0.000 1.151 28 P CA 0.642 63.431 63.100 -0.518 0.000 0.770 28 P CB -0.302 31.157 31.700 -0.402 0.000 0.786 29 W N -1.141 120.162 121.300 0.005 0.000 3.278 29 W HA 0.467 5.127 4.660 0.000 0.000 0.308 29 W C 0.558 177.116 176.519 0.066 0.000 1.253 29 W CA -0.788 56.572 57.345 0.024 0.000 1.759 29 W CB -1.421 28.037 29.460 -0.003 0.000 1.093 29 W HN -0.171 nan 8.180 nan 0.000 0.648 30 Q N 2.013 121.856 119.800 0.072 0.000 2.311 30 Q HA 0.333 4.673 4.340 0.000 0.000 0.272 30 Q C -0.717 175.433 176.000 0.251 0.000 1.012 30 Q CA 0.324 56.231 55.803 0.173 0.000 0.891 30 Q CB 0.944 29.718 28.738 0.060 0.000 1.201 30 Q HN 0.115 nan 8.270 nan 0.000 0.391 31 V N 5.102 125.186 119.914 0.284 0.000 2.789 31 V HA 0.486 4.606 4.120 0.000 0.000 0.311 31 V C -0.490 175.768 176.094 0.274 0.000 1.073 31 V CA -0.810 61.646 62.300 0.260 0.000 0.921 31 V CB 2.135 34.086 31.823 0.213 0.000 1.009 31 V HN 0.846 nan 8.190 nan 0.000 0.426 32 M N 4.555 124.289 119.600 0.222 0.000 2.268 32 M HA 0.532 5.012 4.480 0.000 0.000 0.344 32 M C -0.944 175.433 176.300 0.128 0.000 1.106 32 M CA -0.397 54.985 55.300 0.136 0.000 1.010 32 M CB 1.908 34.548 32.600 0.068 0.000 1.649 32 M HN 0.392 nan 8.290 nan 0.000 0.443 33 L N 3.948 125.171 121.223 -0.000 0.000 2.276 33 L HA 0.548 4.888 4.340 0.000 0.000 0.286 33 L C -1.674 175.133 176.870 -0.105 0.000 1.024 33 L CA -0.293 54.560 54.840 0.021 0.000 0.826 33 L CB 0.532 42.595 42.059 0.006 0.000 1.211 33 L HN 0.625 nan 8.230 nan 0.000 0.422 34 F N 3.983 123.929 119.950 -0.008 0.000 2.458 34 F HA 0.533 5.060 4.527 0.000 0.000 0.330 34 F C 0.689 176.482 175.800 -0.013 0.000 1.082 34 F CA -0.412 57.577 58.000 -0.019 0.000 0.995 34 F CB 1.633 40.612 39.000 -0.034 0.000 1.170 34 F HN 0.474 nan 8.300 nan 0.000 0.478 35 R N 0.204 120.809 120.500 0.175 0.000 2.601 35 R HA 0.459 4.799 4.340 0.000 0.000 0.220 35 R C -0.213 176.156 176.300 0.116 0.000 1.329 35 R CA -0.602 55.558 56.100 0.100 0.000 1.043 35 R CB 1.014 31.346 30.300 0.053 0.000 1.807 35 R HN 0.604 nan 8.270 nan 0.000 0.537 36 S N 1.578 117.293 115.700 0.024 0.000 2.488 36 S HA 0.214 4.684 4.470 0.000 0.000 0.278 36 S C -1.920 172.689 174.600 0.015 0.000 1.259 36 S CA -1.378 56.832 58.200 0.016 0.000 1.061 36 S CB 0.406 63.610 63.200 0.006 0.000 0.910 36 S HN 0.392 nan 8.310 nan 0.000 0.491 37 P HA 0.102 nan 4.420 nan 0.000 0.275 37 P C -0.654 176.668 177.300 0.037 0.000 1.228 37 P CA -0.523 62.589 63.100 0.020 0.000 0.786 37 P CB 0.381 32.090 31.700 0.016 0.000 0.927 38 Q N 1.712 121.538 119.800 0.043 0.000 2.320 38 Q HA -0.056 4.284 4.340 0.000 0.000 0.311 38 Q C -0.350 175.713 176.000 0.104 0.000 1.083 38 Q CA 0.947 56.797 55.803 0.078 0.000 1.001 38 Q CB 0.123 28.894 28.738 0.055 0.000 1.074 38 Q HN 0.541 nan 8.270 nan 0.000 0.379 39 E N 4.250 124.544 120.200 0.156 0.000 2.381 39 E HA 0.186 4.536 4.350 0.000 0.000 0.286 39 E C -2.019 174.557 176.600 -0.040 0.000 0.960 39 E CA -0.820 55.627 56.400 0.079 0.000 0.793 39 E CB 0.885 30.600 29.700 0.025 0.000 1.225 39 E HN 0.559 nan 8.360 nan 0.000 0.420 40 L N 6.267 127.337 121.223 -0.255 0.000 2.342 40 L HA 0.271 4.611 4.340 0.000 0.000 0.285 40 L C -0.074 176.591 176.870 -0.341 0.000 1.095 40 L CA 0.333 54.739 54.840 -0.723 0.000 0.843 40 L CB 0.255 41.903 42.059 -0.685 0.000 1.201 40 L HN 0.842 nan 8.230 nan 0.000 0.445 41 L N 3.580 124.631 121.223 -0.286 0.000 2.084 41 L HA 0.097 4.437 4.340 0.000 0.000 0.202 41 L C 0.660 177.479 176.870 -0.084 0.000 1.074 41 L CA 0.580 55.344 54.840 -0.126 0.000 0.757 41 L CB -0.134 41.879 42.059 -0.077 0.000 0.918 41 L HN 0.606 nan 8.230 nan 0.000 0.444 42 c N -2.337 116.207 118.600 -0.093 0.000 3.292 42 c HA 0.665 5.235 4.570 0.000 0.000 0.369 42 c C 0.395 174.499 174.090 0.023 0.000 1.664 42 c CA -0.849 55.467 56.329 -0.023 0.000 1.204 42 c CB 0.998 43.487 42.510 -0.035 0.000 1.978 42 c HN 0.427 nan 8.230 nan 0.000 0.435 43 G N -0.278 108.569 108.800 0.079 0.000 2.552 43 G HA2 0.895 4.855 3.960 0.000 0.000 0.318 43 G HA3 0.895 4.855 3.960 0.000 0.000 0.318 43 G C -0.851 174.127 174.900 0.130 0.000 1.240 43 G CA 0.346 45.535 45.100 0.148 0.000 1.002 43 G HN 1.637 nan 8.290 nan 0.000 0.493 44 A N -1.010 121.913 122.820 0.172 0.000 2.483 44 A HA 0.828 5.148 4.320 0.000 0.000 0.294 44 A C -0.509 177.202 177.584 0.211 0.000 1.077 44 A CA 0.171 52.310 52.037 0.170 0.000 0.633 44 A CB 0.916 20.008 19.000 0.153 0.000 1.318 44 A HN 2.142 nan 8.150 nan 0.000 0.455 45 S N -0.635 115.193 115.700 0.213 0.000 2.546 45 S HA 0.692 5.162 4.470 0.000 0.000 0.274 45 S C -1.264 173.476 174.600 0.233 0.000 1.121 45 S CA -0.583 57.765 58.200 0.247 0.000 0.887 45 S CB 1.455 64.790 63.200 0.224 0.000 1.094 45 S HN 1.797 nan 8.310 nan 0.000 0.474 46 L N 3.132 124.513 121.223 0.263 0.000 2.281 46 L HA 0.549 4.889 4.340 0.000 0.000 0.285 46 L C 0.522 177.503 176.870 0.186 0.000 1.074 46 L CA -0.354 54.627 54.840 0.235 0.000 0.817 46 L CB 0.503 42.707 42.059 0.242 0.000 1.168 46 L HN 0.858 nan 8.230 nan 0.000 0.434 47 I N 1.180 121.861 120.570 0.185 0.000 4.082 47 I HA 0.432 4.602 4.170 0.000 0.000 0.337 47 I C 0.199 176.403 176.117 0.146 0.000 1.352 47 I CA 0.198 61.572 61.300 0.123 0.000 1.097 47 I CB 0.012 38.080 38.000 0.113 0.000 1.048 47 I HN 0.598 nan 8.210 nan 0.000 0.393 48 S N 0.451 116.294 115.700 0.238 0.000 2.656 48 S HA 0.114 4.584 4.470 0.000 0.000 0.265 48 S C -0.103 174.739 174.600 0.404 0.000 1.132 48 S CA -0.040 58.351 58.200 0.319 0.000 0.819 48 S CB 0.749 64.141 63.200 0.321 0.000 1.119 48 S HN 0.285 nan 8.310 nan 0.000 0.476 49 D N 0.122 120.752 120.400 0.383 0.000 2.348 49 D HA -0.000 4.640 4.640 0.000 0.000 0.216 49 D C 1.143 177.497 176.300 0.089 0.000 0.970 49 D CA 0.570 54.671 54.000 0.169 0.000 0.889 49 D CB -0.211 40.481 40.800 -0.181 0.000 0.912 49 D HN 0.582 nan 8.370 nan 0.000 0.524 50 R N -2.021 118.547 120.500 0.112 0.000 2.517 50 R HA 0.218 4.558 4.340 0.000 0.000 0.265 50 R C -0.382 175.770 176.300 -0.247 0.000 0.921 50 R CA -0.309 55.735 56.100 -0.093 0.000 1.054 50 R CB 0.540 30.731 30.300 -0.181 0.000 1.340 50 R HN 0.025 nan 8.270 nan 0.000 0.551 51 W N 0.586 121.939 121.300 0.089 0.000 2.632 51 W HA 0.555 5.215 4.660 0.000 0.000 0.328 51 W C -0.653 175.927 176.519 0.102 0.000 1.044 51 W CA -0.702 56.692 57.345 0.082 0.000 1.225 51 W CB 1.592 31.079 29.460 0.046 0.000 1.396 51 W HN -0.363 nan 8.180 nan 0.000 0.499 52 V N 4.460 124.578 119.914 0.339 0.000 2.540 52 V HA 0.429 4.549 4.120 0.000 0.000 0.302 52 V C -0.859 175.396 176.094 0.269 0.000 1.035 52 V CA -1.072 61.383 62.300 0.259 0.000 0.873 52 V CB 1.571 33.508 31.823 0.190 0.000 0.992 52 V HN 0.365 nan 8.190 nan 0.000 0.428 53 L N 4.205 125.568 121.223 0.232 0.000 2.322 53 L HA 0.899 5.239 4.340 0.000 0.000 0.279 53 L C 0.023 177.005 176.870 0.187 0.000 1.036 53 L CA 0.974 55.947 54.840 0.221 0.000 0.807 53 L CB 1.886 44.066 42.059 0.203 0.000 1.226 53 L HN 0.880 nan 8.230 nan 0.000 0.433 54 T N 2.531 117.187 114.554 0.169 0.000 2.648 54 T HA 0.787 5.137 4.350 0.000 0.000 0.304 54 T C -1.511 173.228 174.700 0.065 0.000 1.312 54 T CA -0.033 62.133 62.100 0.109 0.000 1.023 54 T CB 0.982 69.897 68.868 0.078 0.000 1.612 54 T HN 0.872 nan 8.240 nan 0.000 0.487 55 A N 0.583 123.387 122.820 -0.026 0.000 2.310 55 A HA 0.744 5.064 4.320 0.000 0.000 0.299 55 A C 1.485 178.945 177.584 -0.207 0.000 1.147 55 A CA 0.266 52.240 52.037 -0.105 0.000 0.818 55 A CB 0.409 19.290 19.000 -0.198 0.000 1.096 55 A HN 1.231 nan 8.150 nan 0.000 0.495 56 A N 1.307 123.958 122.820 -0.281 0.000 1.940 56 A HA -0.186 4.134 4.320 0.000 0.000 0.219 56 A C 1.815 179.156 177.584 -0.406 0.000 1.176 56 A CA 1.932 53.678 52.037 -0.484 0.000 0.631 56 A CB -1.066 17.253 19.000 -1.135 0.000 0.814 56 A HN 1.082 nan 8.150 nan 0.000 0.446 57 H N -1.754 117.176 119.070 -0.234 0.000 2.495 57 H HA -0.084 4.472 4.556 0.000 0.000 0.287 57 H C 1.980 177.312 175.328 0.006 0.000 1.033 57 H CA 1.338 57.393 56.048 0.011 0.000 1.307 57 H CB -0.983 28.870 29.762 0.153 0.000 1.401 57 H HN 0.424 nan 8.280 nan 0.000 0.555 58 c N 1.406 119.802 118.600 -0.341 0.000 2.410 58 c HA 0.033 4.603 4.570 0.000 0.000 0.281 58 c C 1.598 175.645 174.090 -0.071 0.000 1.318 58 c CA 0.254 56.470 56.329 -0.187 0.000 1.776 58 c CB -0.991 41.390 42.510 -0.214 0.000 1.942 58 c HN 0.341 nan 8.230 nan 0.000 0.508 59 L N -0.004 121.175 121.223 -0.073 0.000 2.332 59 L HA 0.437 4.777 4.340 0.000 0.000 0.269 59 L C 0.664 177.516 176.870 -0.031 0.000 1.016 59 L CA -0.223 54.592 54.840 -0.042 0.000 0.809 59 L CB 1.071 43.106 42.059 -0.039 0.000 1.280 59 L HN 0.102 nan 8.230 nan 0.000 0.447 60 T N -3.425 111.114 114.554 -0.025 0.000 2.927 60 T HA 0.243 4.593 4.350 0.000 0.000 0.281 60 T C 0.774 175.457 174.700 -0.028 0.000 0.998 60 T CA -0.633 61.448 62.100 -0.032 0.000 1.019 60 T CB 1.548 70.398 68.868 -0.030 0.000 1.061 60 T HN 0.555 nan 8.240 nan 0.000 0.518 61 E N 0.924 121.101 120.200 -0.039 0.000 2.086 61 E HA -0.171 4.179 4.350 0.000 0.000 0.200 61 E C 1.873 178.460 176.600 -0.021 0.000 1.012 61 E CA 1.659 58.038 56.400 -0.035 0.000 0.812 61 E CB -0.296 29.374 29.700 -0.051 0.000 0.743 61 E HN 0.588 nan 8.360 nan 0.000 0.453 62 N N 0.853 119.540 118.700 -0.021 0.000 2.571 62 N HA -0.082 4.658 4.740 0.000 0.000 0.189 62 N C 0.253 175.759 175.510 -0.007 0.000 1.154 62 N CA 0.606 53.648 53.050 -0.014 0.000 0.907 62 N CB 0.111 38.588 38.487 -0.016 0.000 0.977 62 N HN 0.211 nan 8.380 nan 0.000 0.449 63 D N 0.245 120.642 120.400 -0.005 0.000 2.348 63 D HA 0.117 4.757 4.640 0.000 0.000 0.211 63 D C 0.711 177.021 176.300 0.017 0.000 0.998 63 D CA 0.393 54.395 54.000 0.003 0.000 0.873 63 D CB 0.822 41.621 40.800 -0.001 0.000 0.925 63 D HN 0.240 nan 8.370 nan 0.000 0.524 64 L N -0.332 120.903 121.223 0.019 0.000 2.283 64 L HA 0.605 4.945 4.340 0.000 0.000 0.259 64 L C -0.478 176.419 176.870 0.046 0.000 1.027 64 L CA -0.922 53.943 54.840 0.043 0.000 0.828 64 L CB 2.122 44.205 42.059 0.040 0.000 1.380 64 L HN -0.308 nan 8.230 nan 0.000 0.425 65 L N 0.689 121.960 121.223 0.081 0.000 2.540 65 L HA 0.713 5.054 4.340 0.000 0.000 0.256 65 L C -1.135 175.813 176.870 0.130 0.000 1.001 65 L CA -0.977 53.906 54.840 0.072 0.000 0.843 65 L CB 2.645 44.724 42.059 0.034 0.000 1.436 65 L HN 0.420 nan 8.230 nan 0.000 0.410 66 V N -0.791 119.187 119.914 0.107 0.000 2.769 66 V HA 0.703 4.824 4.120 0.000 0.000 0.312 66 V C -0.766 175.401 176.094 0.123 0.000 1.061 66 V CA -0.764 61.626 62.300 0.148 0.000 0.931 66 V CB 1.995 33.890 31.823 0.120 0.000 1.010 66 V HN 0.759 nan 8.190 nan 0.000 0.433 67 R N 3.529 124.128 120.500 0.164 0.000 2.480 67 R HA 0.800 5.140 4.340 0.000 0.000 0.306 67 R C -1.169 175.199 176.300 0.114 0.000 0.958 67 R CA -0.519 55.636 56.100 0.092 0.000 0.861 67 R CB 2.113 32.438 30.300 0.042 0.000 1.171 67 R HN 0.794 nan 8.270 nan 0.000 0.445 68 I N 0.317 120.945 120.570 0.095 0.000 2.646 68 I HA 0.437 4.607 4.170 0.000 0.000 0.299 68 I C 0.941 177.120 176.117 0.104 0.000 1.036 68 I CA -0.614 60.762 61.300 0.126 0.000 1.074 68 I CB 2.214 40.298 38.000 0.139 0.000 1.258 68 I HN 0.870 nan 8.210 nan 0.000 0.430 69 G N 2.908 111.789 108.800 0.134 0.000 2.143 69 G HA2 -0.216 3.744 3.960 0.000 0.000 0.249 69 G HA3 -0.216 3.744 3.960 0.000 0.000 0.249 69 G C 0.082 175.037 174.900 0.092 0.000 0.981 69 G CA -0.294 44.878 45.100 0.120 0.000 0.665 69 G HN 0.574 nan 8.290 nan 0.000 0.528 70 K N -1.057 119.433 120.400 0.149 0.000 2.118 70 K HA 0.564 4.884 4.320 0.000 0.000 0.264 70 K C 0.758 177.594 176.600 0.394 0.000 1.000 70 K CA -0.217 56.169 56.287 0.166 0.000 0.929 70 K CB 1.245 33.759 32.500 0.024 0.000 1.021 70 K HN 0.356 nan 8.250 nan 0.000 0.463 71 H N -0.272 118.935 119.070 0.228 0.000 2.179 71 H HA 0.123 4.679 4.556 0.000 0.000 0.246 71 H C -0.085 175.458 175.328 0.360 0.000 0.904 71 H CA 0.259 56.464 56.048 0.261 0.000 1.113 71 H CB 0.650 30.462 29.762 0.084 0.000 1.396 71 H HN 0.408 nan 8.280 nan 0.000 0.484 72 S N 2.104 117.910 115.700 0.176 0.000 2.399 72 S HA 0.199 4.669 4.470 0.000 0.000 0.301 72 S C 1.268 175.893 174.600 0.041 0.000 1.093 72 S CA -0.622 57.638 58.200 0.099 0.000 1.077 72 S CB 0.309 63.570 63.200 0.101 0.000 0.980 72 S HN 0.437 nan 8.310 nan 0.000 0.494 73 R N 3.328 123.848 120.500 0.033 0.000 2.227 73 R HA -0.184 4.157 4.340 0.000 0.000 0.259 73 R C 0.432 176.631 176.300 -0.168 0.000 1.139 73 R CA 2.479 58.387 56.100 -0.321 0.000 0.969 73 R CB -1.166 29.030 30.300 -0.173 0.000 0.903 73 R HN 0.780 nan 8.270 nan 0.000 0.452 74 T N -2.354 112.171 114.554 -0.049 0.000 3.298 74 T HA 0.567 4.917 4.350 0.000 0.000 0.318 74 T C -0.439 174.269 174.700 0.013 0.000 1.165 74 T CA -0.754 61.335 62.100 -0.017 0.000 1.557 74 T CB 0.632 69.500 68.868 -0.000 0.000 0.898 74 T HN 0.092 nan 8.240 nan 0.000 0.585 75 R N 0.732 121.247 120.500 0.024 0.000 2.499 75 R HA 0.349 4.689 4.340 0.000 0.000 0.252 75 R C -0.429 175.911 176.300 0.067 0.000 1.309 75 R CA -0.685 55.444 56.100 0.048 0.000 1.425 75 R CB -0.635 29.689 30.300 0.040 0.000 1.392 75 R HN 0.508 nan 8.270 nan 0.000 0.766 76 Y N 0.865 121.134 120.300 -0.051 0.000 2.710 76 Y HA -0.482 4.068 4.550 0.000 0.000 0.345 76 Y C 1.182 177.052 175.900 -0.050 0.000 1.217 76 Y CA 1.733 59.797 58.100 -0.060 0.000 1.313 76 Y CB 0.458 38.880 38.460 -0.062 0.000 1.158 76 Y HN 0.396 nan 8.280 nan 0.000 0.706 77 R N 0.037 120.309 120.500 -0.380 0.000 1.575 77 R HA 0.294 4.634 4.340 0.000 0.000 0.094 77 R C 0.274 176.469 176.300 -0.176 0.000 0.590 77 R CA 0.438 56.428 56.100 -0.183 0.000 1.957 77 R CB -0.411 29.813 30.300 -0.126 0.000 0.778 77 R HN 0.508 nan 8.270 nan 0.000 0.730 78 N N -0.532 118.109 118.700 -0.098 0.000 2.466 78 N HA 0.232 4.972 4.740 0.000 0.000 0.251 78 N C 0.140 175.600 175.510 -0.084 0.000 1.164 78 N CA 0.174 53.194 53.050 -0.049 0.000 0.888 78 N CB 0.065 38.551 38.487 -0.001 0.000 1.177 78 N HN 0.378 nan 8.380 nan 0.000 0.498 79 I N -0.306 120.145 120.570 -0.200 0.000 2.962 79 I HA 0.010 4.180 4.170 0.000 0.000 0.246 79 I C 0.943 176.969 176.117 -0.152 0.000 1.091 79 I CA 0.040 61.190 61.300 -0.251 0.000 1.469 79 I CB -0.016 37.655 38.000 -0.549 0.000 1.324 79 I HN 0.226 nan 8.210 nan 0.000 0.461 80 E N 3.093 123.160 120.200 -0.221 0.000 2.390 80 E HA 0.211 4.561 4.350 0.000 0.000 0.261 80 E C -0.794 175.777 176.600 -0.048 0.000 1.076 80 E CA -0.236 56.087 56.400 -0.129 0.000 0.905 80 E CB 0.806 30.391 29.700 -0.192 0.000 0.984 80 E HN 0.038 nan 8.360 nan 0.000 0.427 81 K N 2.014 122.419 120.400 0.009 0.000 2.444 81 K HA 0.550 4.870 4.320 0.000 0.000 0.252 81 K C -0.477 176.144 176.600 0.034 0.000 0.993 81 K CA -0.851 55.457 56.287 0.035 0.000 0.847 81 K CB 1.841 34.373 32.500 0.053 0.000 1.340 81 K HN 0.577 nan 8.250 nan 0.000 0.446 82 I N 0.095 120.682 120.570 0.029 0.000 2.689 82 I HA 0.428 4.598 4.170 0.000 0.000 0.299 82 I C -0.315 175.813 176.117 0.017 0.000 1.059 82 I CA -0.713 60.596 61.300 0.014 0.000 1.055 82 I CB 2.255 40.249 38.000 -0.010 0.000 1.243 82 I HN 0.295 nan 8.210 nan 0.000 0.425 83 S N 4.646 120.358 115.700 0.020 0.000 2.564 83 S HA 0.670 5.140 4.470 0.000 0.000 0.274 83 S C -0.631 173.973 174.600 0.007 0.000 1.124 83 S CA -0.830 57.377 58.200 0.013 0.000 0.869 83 S CB 2.124 65.337 63.200 0.022 0.000 1.105 83 S HN 0.457 nan 8.310 nan 0.000 0.472 84 M N 1.935 121.530 119.600 -0.008 0.000 2.444 84 M HA 0.503 4.983 4.480 0.000 0.000 0.319 84 M C -1.027 175.261 176.300 -0.021 0.000 1.183 84 M CA -0.493 54.800 55.300 -0.012 0.000 1.032 84 M CB 0.683 33.271 32.600 -0.019 0.000 1.569 84 M HN 0.386 nan 8.290 nan 0.000 0.468 85 L N 1.281 122.491 121.223 -0.021 0.000 2.264 85 L HA 0.259 4.599 4.340 0.000 0.000 0.289 85 L C 0.949 177.787 176.870 -0.052 0.000 1.044 85 L CA -0.176 54.643 54.840 -0.035 0.000 0.807 85 L CB 1.171 43.219 42.059 -0.018 0.000 1.192 85 L HN 0.813 nan 8.230 nan 0.000 0.425 86 E N 2.729 122.884 120.200 -0.076 0.000 2.086 86 E HA -0.040 4.310 4.350 0.000 0.000 0.190 86 E C 0.141 176.691 176.600 -0.084 0.000 0.975 86 E CA 0.833 57.189 56.400 -0.073 0.000 0.813 86 E CB 0.572 30.221 29.700 -0.085 0.000 0.768 86 E HN 0.440 nan 8.360 nan 0.000 0.457 87 K N -0.192 120.144 120.400 -0.106 0.000 2.557 87 K HA 0.394 4.714 4.320 0.000 0.000 0.261 87 K C -1.881 174.592 176.600 -0.211 0.000 0.932 87 K CA -0.370 55.795 56.287 -0.203 0.000 0.829 87 K CB 1.283 33.621 32.500 -0.269 0.000 1.358 87 K HN 0.033 nan 8.250 nan 0.000 0.430 88 I N 4.078 124.467 120.570 -0.301 0.000 2.412 88 I HA 0.388 4.558 4.170 0.000 0.000 0.296 88 I C -0.940 174.987 176.117 -0.317 0.000 0.987 88 I CA -0.901 60.309 61.300 -0.150 0.000 1.180 88 I CB 1.120 39.075 38.000 -0.074 0.000 1.340 88 I HN 0.547 nan 8.210 nan 0.000 0.455 89 Y N 6.346 126.721 120.300 0.126 0.000 2.363 89 Y HA 0.511 5.061 4.550 0.000 0.000 0.325 89 Y C -0.129 175.972 175.900 0.335 0.000 0.984 89 Y CA -0.522 57.685 58.100 0.178 0.000 1.248 89 Y CB 1.092 39.633 38.460 0.135 0.000 1.116 89 Y HN 0.313 nan 8.280 nan 0.000 0.470 90 I N 3.144 123.915 120.570 0.335 0.000 2.385 90 I HA 0.168 4.338 4.170 0.000 0.000 0.294 90 I C 0.421 176.637 176.117 0.164 0.000 0.988 90 I CA -0.960 60.469 61.300 0.216 0.000 1.265 90 I CB 0.870 38.933 38.000 0.105 0.000 1.388 90 I HN 0.580 nan 8.210 nan 0.000 0.480 91 H N 8.531 127.437 119.070 -0.273 0.000 3.125 91 H HA 0.015 4.571 4.556 0.000 0.000 0.310 91 H C -1.554 173.692 175.328 -0.137 0.000 0.980 91 H CA -1.014 54.665 56.048 -0.615 0.000 1.422 91 H CB 1.197 30.460 29.762 -0.833 0.000 1.432 91 H HN 0.377 nan 8.280 nan 0.000 0.577 92 P HA -0.136 nan 4.420 nan 0.000 0.221 92 P C 0.507 177.921 177.300 0.190 0.000 1.145 92 P CA 1.286 64.445 63.100 0.099 0.000 0.795 92 P CB 0.263 31.990 31.700 0.044 0.000 0.775 93 R N -1.691 119.024 120.500 0.358 0.000 2.507 93 R HA 0.123 4.463 4.340 0.000 0.000 0.298 93 R C 0.268 176.614 176.300 0.078 0.000 0.999 93 R CA -0.700 55.503 56.100 0.171 0.000 1.082 93 R CB -0.357 30.015 30.300 0.120 0.000 1.246 93 R HN 0.140 nan 8.270 nan 0.000 0.553 94 Y N 2.076 122.393 120.300 0.028 0.000 2.729 94 Y HA -0.033 4.517 4.550 0.000 0.000 0.331 94 Y C -0.049 175.858 175.900 0.013 0.000 1.208 94 Y CA -0.605 57.491 58.100 -0.006 0.000 1.521 94 Y CB 0.108 38.616 38.460 0.080 0.000 1.233 94 Y HN -0.093 nan 8.280 nan 0.000 0.539 95 N N 8.729 127.224 118.700 -0.340 0.000 2.767 95 N HA 0.025 4.765 4.740 0.000 0.000 0.238 95 N C -0.361 174.740 175.510 -0.681 0.000 1.083 95 N CA -0.533 52.203 53.050 -0.524 0.000 0.964 95 N CB -0.156 38.136 38.487 -0.325 0.000 1.252 95 N HN 0.842 nan 8.380 nan 0.000 0.512 96 W N 3.694 124.455 121.300 -0.898 0.000 2.564 96 W HA 0.209 4.869 4.660 0.000 0.000 0.447 96 W C 0.863 177.181 176.519 -0.334 0.000 0.701 96 W CA -0.635 56.322 57.345 -0.647 0.000 2.223 96 W CB -0.795 28.317 29.460 -0.579 0.000 0.990 96 W HN 0.509 nan 8.180 nan 0.000 0.698 97 E N 3.094 123.063 120.200 -0.384 0.000 2.239 97 E HA -0.368 3.982 4.350 0.000 0.000 0.240 97 E C 1.123 177.524 176.600 -0.331 0.000 1.079 97 E CA 3.188 59.404 56.400 -0.307 0.000 0.991 97 E CB -0.219 29.313 29.700 -0.280 0.000 0.863 97 E HN 0.455 nan 8.360 nan 0.000 0.491 98 N N -0.794 117.696 118.700 -0.350 0.000 2.194 98 N HA 0.048 4.788 4.740 0.000 0.000 0.231 98 N C 0.177 175.414 175.510 -0.454 0.000 1.247 98 N CA 0.056 52.828 53.050 -0.464 0.000 0.884 98 N CB 0.615 38.882 38.487 -0.366 0.000 1.146 98 N HN 0.248 nan 8.380 nan 0.000 0.516 99 L N 0.531 121.585 121.223 -0.280 0.000 4.040 99 L HA -0.216 4.124 4.340 0.000 0.000 0.410 99 L C -0.620 176.296 176.870 0.076 0.000 1.187 99 L CA 0.336 55.151 54.840 -0.043 0.000 0.956 99 L CB -2.044 39.976 42.059 -0.065 0.000 2.022 99 L HN 0.412 nan 8.230 nan 0.000 0.897 100 D N 1.288 121.671 120.400 -0.027 0.000 2.458 100 D HA 0.262 4.903 4.640 0.000 0.000 0.243 100 D C 0.826 177.148 176.300 0.037 0.000 1.146 100 D CA 0.526 54.529 54.000 0.006 0.000 0.877 100 D CB 0.342 41.101 40.800 -0.068 0.000 1.176 100 D HN 0.275 nan 8.370 nan 0.000 0.461 101 R N 1.960 122.464 120.500 0.006 0.000 3.332 101 R HA -0.196 4.144 4.340 0.000 0.000 0.263 101 R C -0.820 175.496 176.300 0.027 0.000 1.053 101 R CA 0.441 56.471 56.100 -0.116 0.000 0.705 101 R CB -1.802 28.225 30.300 -0.455 0.000 1.166 101 R HN 0.481 nan 8.270 nan 0.000 0.427 102 D N 1.482 121.959 120.400 0.127 0.000 2.545 102 D HA 0.319 4.959 4.640 0.000 0.000 0.227 102 D C -0.152 176.145 176.300 -0.005 0.000 1.150 102 D CA 0.195 54.252 54.000 0.096 0.000 1.046 102 D CB 0.082 41.036 40.800 0.256 0.000 1.098 102 D HN 0.402 nan 8.370 nan 0.000 0.502 103 I N 0.911 121.424 120.570 -0.095 0.000 2.827 103 I HA 0.687 4.857 4.170 0.000 0.000 0.298 103 I C -1.775 174.348 176.117 0.010 0.000 1.235 103 I CA -0.632 60.669 61.300 0.002 0.000 1.021 103 I CB 1.787 39.835 38.000 0.080 0.000 1.259 103 I HN 0.255 nan 8.210 nan 0.000 0.427 104 A N 6.881 129.812 122.820 0.185 0.000 2.604 104 A HA 0.786 5.106 4.320 0.000 0.000 0.295 104 A C -2.149 175.675 177.584 0.401 0.000 1.067 104 A CA -0.500 51.727 52.037 0.316 0.000 0.683 104 A CB 1.631 20.709 19.000 0.129 0.000 1.281 104 A HN 0.619 nan 8.150 nan 0.000 0.407 105 L N 1.249 122.769 121.223 0.495 0.000 2.342 105 L HA 0.734 5.074 4.340 0.000 0.000 0.271 105 L C -0.459 176.693 176.870 0.471 0.000 1.008 105 L CA -0.399 54.705 54.840 0.440 0.000 0.818 105 L CB 2.050 44.306 42.059 0.328 0.000 1.296 105 L HN 0.765 nan 8.230 nan 0.000 0.427 106 M N 3.171 123.013 119.600 0.403 0.000 2.204 106 M HA 0.383 4.863 4.480 0.000 0.000 0.293 106 M C -0.846 175.492 176.300 0.064 0.000 0.994 106 M CA -0.502 54.939 55.300 0.234 0.000 0.925 106 M CB 2.305 34.988 32.600 0.138 0.000 1.577 106 M HN 0.358 nan 8.290 nan 0.000 0.439 107 K N 4.107 124.399 120.400 -0.179 0.000 2.227 107 K HA 0.569 4.889 4.320 0.000 0.000 0.280 107 K C -1.108 175.289 176.600 -0.338 0.000 1.041 107 K CA -0.443 55.436 56.287 -0.681 0.000 0.905 107 K CB 0.907 32.858 32.500 -0.915 0.000 1.068 107 K HN 0.728 nan 8.250 nan 0.000 0.470 108 L N 4.538 125.573 121.223 -0.313 0.000 2.397 108 L HA 0.139 4.479 4.340 0.000 0.000 0.271 108 L C 1.440 178.221 176.870 -0.149 0.000 1.148 108 L CA -0.392 54.354 54.840 -0.158 0.000 0.825 108 L CB 0.827 42.828 42.059 -0.096 0.000 1.117 108 L HN 0.741 nan 8.230 nan 0.000 0.456 109 K N 1.144 121.490 120.400 -0.091 0.000 2.063 109 K HA -0.098 4.222 4.320 0.000 0.000 0.208 109 K C 0.142 176.703 176.600 -0.065 0.000 1.048 109 K CA 1.320 57.565 56.287 -0.071 0.000 0.928 109 K CB 0.234 32.707 32.500 -0.046 0.000 0.713 109 K HN 0.341 nan 8.250 nan 0.000 0.442 110 K N 0.464 120.829 120.400 -0.057 0.000 2.375 110 K HA 0.380 4.700 4.320 0.000 0.000 0.249 110 K C -2.751 173.816 176.600 -0.054 0.000 0.942 110 K CA -1.882 54.376 56.287 -0.049 0.000 0.806 110 K CB 1.634 34.114 32.500 -0.034 0.000 1.227 110 K HN 0.089 nan 8.250 nan 0.000 0.430 111 P HA 0.163 nan 4.420 nan 0.000 0.271 111 P C -0.410 176.852 177.300 -0.063 0.000 1.216 111 P CA -0.311 62.749 63.100 -0.068 0.000 0.776 111 P CB 0.950 32.599 31.700 -0.085 0.000 0.881 112 V N 2.463 122.348 119.914 -0.048 0.000 2.567 112 V HA 0.545 4.665 4.120 0.000 0.000 0.289 112 V C -0.003 176.027 176.094 -0.107 0.000 1.049 112 V CA -0.662 61.630 62.300 -0.014 0.000 0.969 112 V CB 1.024 32.898 31.823 0.086 0.000 0.995 112 V HN 0.783 nan 8.190 nan 0.000 0.471 113 A N 6.320 129.107 122.820 -0.054 0.000 2.328 113 A HA 0.674 4.994 4.320 0.000 0.000 0.284 113 A C -0.465 177.173 177.584 0.089 0.000 1.160 113 A CA -0.370 51.611 52.037 -0.094 0.000 0.818 113 A CB 0.016 19.002 19.000 -0.024 0.000 1.087 113 A HN 0.680 nan 8.150 nan 0.000 0.504 114 F N 1.565 121.557 119.950 0.070 0.000 2.406 114 F HA 0.529 5.056 4.527 0.000 0.000 0.327 114 F C 1.314 177.174 175.800 0.100 0.000 1.153 114 F CA 0.012 58.070 58.000 0.098 0.000 1.218 114 F CB 0.941 40.010 39.000 0.114 0.000 1.215 114 F HN 0.782 nan 8.300 nan 0.000 0.570 115 S N -0.649 115.242 115.700 0.318 0.000 2.800 115 S HA 0.322 4.792 4.470 0.000 0.000 0.293 115 S C -0.106 174.515 174.600 0.035 0.000 1.209 115 S CA -0.750 57.553 58.200 0.171 0.000 0.884 115 S CB 1.099 64.418 63.200 0.197 0.000 1.244 115 S HN 0.315 nan 8.310 nan 0.000 0.540 116 D N -0.060 120.247 120.400 -0.154 0.000 2.310 116 D HA 0.119 4.759 4.640 0.000 0.000 0.212 116 D C 0.601 176.531 176.300 -0.617 0.000 0.965 116 D CA 1.313 55.037 54.000 -0.461 0.000 0.879 116 D CB -0.269 40.098 40.800 -0.720 0.000 0.921 116 D HN 0.577 nan 8.370 nan 0.000 0.510 117 Y N -0.748 119.539 120.300 -0.022 0.000 2.430 117 Y HA 0.366 4.916 4.550 0.000 0.000 0.248 117 Y C 0.654 176.542 175.900 -0.020 0.000 1.108 117 Y CA -0.237 57.836 58.100 -0.045 0.000 1.264 117 Y CB 0.949 39.391 38.460 -0.030 0.000 1.172 117 Y HN -0.198 nan 8.280 nan 0.000 0.520 118 I N 0.566 121.230 120.570 0.158 0.000 2.439 118 I HA 0.343 4.513 4.170 0.000 0.000 0.283 118 I C -1.281 174.929 176.117 0.154 0.000 1.023 118 I CA -0.516 60.886 61.300 0.171 0.000 1.100 118 I CB 1.420 39.567 38.000 0.245 0.000 1.238 118 I HN 0.037 nan 8.210 nan 0.000 0.445 119 H N 7.228 126.248 119.070 -0.084 0.000 3.029 119 H HA 0.421 4.977 4.556 0.000 0.000 0.358 119 H C -2.883 172.403 175.328 -0.068 0.000 1.129 119 H CA -1.153 54.737 56.048 -0.264 0.000 1.230 119 H CB 3.106 32.777 29.762 -0.153 0.000 1.827 119 H HN 0.224 nan 8.280 nan 0.000 0.530 120 P HA 0.076 nan 4.420 nan 0.000 0.275 120 P C -0.515 176.783 177.300 -0.002 0.000 1.228 120 P CA -0.216 62.778 63.100 -0.176 0.000 0.786 120 P CB 1.771 33.285 31.700 -0.311 0.000 0.927 121 V N 3.107 122.966 119.914 -0.091 0.000 2.863 121 V HA 0.255 4.376 4.120 0.000 0.000 0.307 121 V C -0.055 175.834 176.094 -0.342 0.000 1.061 121 V CA -0.424 61.541 62.300 -0.558 0.000 1.024 121 V CB 1.282 32.477 31.823 -1.047 0.000 1.049 121 V HN 0.703 nan 8.190 nan 0.000 0.471 122 C N 5.129 124.174 119.300 -0.426 0.000 2.459 122 C HA 0.515 4.975 4.460 0.000 0.000 0.374 122 C C 0.145 175.075 174.990 -0.100 0.000 1.241 122 C CA -0.857 57.972 59.018 -0.316 0.000 2.352 122 C CB 0.207 27.528 27.740 -0.699 0.000 2.490 122 C HN 0.726 nan 8.230 nan 0.000 0.583 123 L N 4.458 125.719 121.223 0.064 0.000 2.309 123 L HA 0.406 4.746 4.340 0.000 0.000 0.282 123 L C -1.822 175.251 176.870 0.338 0.000 1.036 123 L CA -1.407 53.542 54.840 0.182 0.000 0.806 123 L CB 1.382 43.523 42.059 0.137 0.000 1.220 123 L HN 0.464 nan 8.230 nan 0.000 0.429 124 P HA 0.046 nan 4.420 nan 0.000 0.269 124 P C -1.466 175.886 177.300 0.086 0.000 1.209 124 P CA -0.263 62.908 63.100 0.118 0.000 0.776 124 P CB 0.756 32.451 31.700 -0.007 0.000 0.876 125 D N -0.014 120.314 120.400 -0.119 0.000 2.440 125 D HA 0.459 5.099 4.640 0.000 0.000 0.258 125 D C 1.693 177.772 176.300 -0.370 0.000 1.092 125 D CA -0.823 53.140 54.000 -0.062 0.000 1.016 125 D CB 0.241 41.021 40.800 -0.034 0.000 1.141 125 D HN 0.212 nan 8.370 nan 0.000 0.552 126 R N 0.549 120.933 120.500 -0.193 0.000 2.115 126 R HA -0.198 4.142 4.340 0.000 0.000 0.239 126 R C 1.803 177.869 176.300 -0.389 0.000 1.133 126 R CA 2.207 58.121 56.100 -0.310 0.000 0.935 126 R CB -1.871 28.439 30.300 0.016 0.000 0.853 126 R HN 0.725 nan 8.270 nan 0.000 0.433 127 E N 0.742 120.795 120.200 -0.245 0.000 2.106 127 E HA -0.044 4.306 4.350 0.000 0.000 0.192 127 E C 0.686 177.109 176.600 -0.295 0.000 0.984 127 E CA 1.085 57.352 56.400 -0.220 0.000 0.806 127 E CB -0.938 28.675 29.700 -0.145 0.000 0.750 127 E HN 0.577 nan 8.360 nan 0.000 0.458 128 T N 2.291 116.613 114.554 -0.386 0.000 2.792 128 T HA 0.125 4.475 4.350 0.000 0.000 0.286 128 T C 1.295 175.728 174.700 -0.444 0.000 0.970 128 T CA 0.483 62.288 62.100 -0.491 0.000 1.187 128 T CB 0.165 68.539 68.868 -0.823 0.000 0.915 128 T HN 0.222 nan 8.240 nan 0.000 0.529 129 L N 1.345 122.494 121.223 -0.123 0.000 2.143 129 L HA -0.154 4.186 4.340 0.000 0.000 0.481 129 L C 0.647 177.405 176.870 -0.186 0.000 0.721 129 L CA 0.485 55.306 54.840 -0.031 0.000 3.051 129 L CB -1.027 40.993 42.059 -0.064 0.000 0.790 129 L HN 0.520 nan 8.230 nan 0.000 0.723 130 L N 2.880 123.931 121.223 -0.286 0.000 2.382 130 L HA 0.146 4.486 4.340 0.000 0.000 0.259 130 L C 0.234 176.852 176.870 -0.420 0.000 1.291 130 L CA 0.767 55.388 54.840 -0.365 0.000 1.176 130 L CB -0.169 41.702 42.059 -0.313 0.000 1.373 130 L HN 0.233 nan 8.230 nan 0.000 0.426 131 Q N 1.416 120.868 119.800 -0.580 0.000 2.359 131 Q HA 0.564 4.904 4.340 0.000 0.000 0.274 131 Q C -0.443 175.279 176.000 -0.463 0.000 1.074 131 Q CA -0.870 54.542 55.803 -0.652 0.000 0.810 131 Q CB 2.733 30.784 28.738 -1.144 0.000 1.342 131 Q HN 0.530 nan 8.270 nan 0.000 0.427 132 A N 0.750 123.402 122.820 -0.279 0.000 2.540 132 A HA 0.417 4.737 4.320 0.000 0.000 0.239 132 A C 1.232 178.794 177.584 -0.037 0.000 1.061 132 A CA 1.343 53.293 52.037 -0.146 0.000 0.758 132 A CB -0.616 18.315 19.000 -0.114 0.000 0.991 132 A HN 1.102 nan 8.150 nan 0.000 0.502 133 G N 0.759 109.578 108.800 0.031 0.000 2.284 133 G HA2 -0.229 3.731 3.960 0.000 0.000 0.230 133 G HA3 -0.229 3.731 3.960 0.000 0.000 0.230 133 G C 0.116 175.145 174.900 0.215 0.000 1.021 133 G CA 0.291 45.464 45.100 0.122 0.000 0.619 133 G HN 0.803 nan 8.290 nan 0.000 0.510 134 Y N 2.489 122.754 120.300 -0.057 0.000 2.526 134 Y HA 0.498 5.048 4.550 0.000 0.000 0.330 134 Y C 1.235 177.116 175.900 -0.032 0.000 1.156 134 Y CA -0.337 57.731 58.100 -0.054 0.000 1.419 134 Y CB 0.567 38.979 38.460 -0.080 0.000 1.250 134 Y HN 0.158 nan 8.280 nan 0.000 0.540 135 K N 2.010 122.455 120.400 0.074 0.000 2.143 135 K HA 0.648 4.969 4.320 0.000 0.000 0.272 135 K C 0.351 176.933 176.600 -0.029 0.000 1.001 135 K CA -0.554 55.749 56.287 0.026 0.000 0.915 135 K CB 1.356 33.849 32.500 -0.012 0.000 1.047 135 K HN 0.849 nan 8.250 nan 0.000 0.458 136 G N 1.015 109.707 108.800 -0.180 0.000 2.685 136 G HA2 0.513 4.473 3.960 0.000 0.000 0.298 136 G HA3 0.513 4.473 3.960 0.000 0.000 0.298 136 G C -1.383 173.112 174.900 -0.677 0.000 1.277 136 G CA -0.675 44.006 45.100 -0.699 0.000 0.986 136 G HN 0.523 nan 8.290 nan 0.000 0.487 137 R N -0.339 119.794 120.500 -0.611 0.000 2.534 137 R HA 0.632 4.972 4.340 0.000 0.000 0.301 137 R C -1.461 174.664 176.300 -0.291 0.000 0.961 137 R CA -0.428 55.498 56.100 -0.289 0.000 0.871 137 R CB 1.976 32.253 30.300 -0.039 0.000 1.170 137 R HN 0.317 nan 8.270 nan 0.000 0.446 138 V N 3.035 122.870 119.914 -0.131 0.000 2.628 138 V HA 0.557 4.677 4.120 0.000 0.000 0.306 138 V C -0.256 175.839 176.094 0.003 0.000 1.045 138 V CA -0.653 61.658 62.300 0.018 0.000 0.905 138 V CB 1.942 33.869 31.823 0.174 0.000 0.997 138 V HN 1.013 nan 8.190 nan 0.000 0.436 139 T N 0.173 114.734 114.554 0.011 0.000 2.903 139 T HA 0.952 5.302 4.350 0.000 0.000 0.299 139 T C -0.239 174.400 174.700 -0.102 0.000 1.093 139 T CA -0.349 61.697 62.100 -0.090 0.000 1.002 139 T CB 2.103 70.888 68.868 -0.139 0.000 1.127 139 T HN 1.508 nan 8.240 nan 0.000 0.488 140 G N -0.200 108.451 108.800 -0.247 0.000 2.325 140 G HA2 0.386 4.346 3.960 0.000 0.000 0.297 140 G HA3 0.386 4.346 3.960 0.000 0.000 0.297 140 G C -1.273 173.464 174.900 -0.271 0.000 1.448 140 G CA -0.870 44.112 45.100 -0.197 0.000 0.838 140 G HN 0.676 nan 8.290 nan 0.000 0.579 141 W N 1.320 122.617 121.300 -0.006 0.000 3.194 141 W HA 0.387 5.047 4.660 0.000 0.000 0.408 141 W C 1.039 177.549 176.519 -0.016 0.000 1.072 141 W CA -0.048 57.286 57.345 -0.019 0.000 1.953 141 W CB 0.899 30.340 29.460 -0.031 0.000 1.091 141 W HN 0.804 nan 8.180 nan 0.000 0.699 142 G N 0.867 109.756 108.800 0.147 0.000 2.588 142 G HA2 0.054 4.014 3.960 0.000 0.000 0.278 142 G HA3 0.054 4.014 3.960 0.000 0.000 0.278 142 G C 0.148 175.094 174.900 0.078 0.000 1.307 142 G CA -0.717 44.445 45.100 0.103 0.000 1.016 142 G HN 0.091 nan 8.290 nan 0.000 0.503 143 N N -0.640 118.098 118.700 0.063 0.000 2.225 143 N HA -0.067 4.673 4.740 0.000 0.000 0.257 143 N C 1.150 176.686 175.510 0.044 0.000 1.252 143 N CA -0.182 52.899 53.050 0.051 0.000 0.833 143 N CB 0.882 39.396 38.487 0.045 0.000 1.068 143 N HN 0.286 nan 8.380 nan 0.000 0.468 144 L N 1.596 122.843 121.223 0.039 0.000 2.554 144 L HA 0.016 4.356 4.340 0.000 0.000 0.226 144 L C 0.506 177.394 176.870 0.030 0.000 1.137 144 L CA 0.629 55.488 54.840 0.032 0.000 0.863 144 L CB -0.522 41.554 42.059 0.029 0.000 0.985 144 L HN 0.669 nan 8.230 nan 0.000 0.451 145 K N -1.492 118.927 120.400 0.032 0.000 2.660 145 K HA 0.223 4.543 4.320 0.000 0.000 0.285 145 K C -0.974 175.644 176.600 0.029 0.000 0.997 145 K CA -0.848 55.456 56.287 0.029 0.000 0.861 145 K CB 1.229 33.743 32.500 0.025 0.000 1.469 145 K HN -0.205 nan 8.250 nan 0.000 0.395 146 E N 1.413 121.630 120.200 0.028 0.000 2.458 146 E HA 0.061 4.411 4.350 0.000 0.000 0.264 146 E C -0.635 175.980 176.600 0.025 0.000 1.097 146 E CA 2.124 58.541 56.400 0.028 0.000 0.973 146 E CB 0.337 30.052 29.700 0.025 0.000 0.963 146 E HN 0.872 nan 8.360 nan 0.000 0.451 151 Q N -0.036 119.794 119.800 0.050 0.000 2.306 151 Q HA 0.485 4.825 4.340 0.000 0.000 0.265 151 Q C -2.261 173.790 176.000 0.083 0.000 1.022 151 Q CA -1.489 54.356 55.803 0.070 0.000 0.853 151 Q CB 2.195 30.977 28.738 0.074 0.000 1.327 151 Q HN 0.305 nan 8.270 nan 0.000 0.449 152 P HA -0.015 nan 4.420 nan 0.000 0.270 152 P C 0.047 177.447 177.300 0.168 0.000 1.223 152 P CA 0.109 63.281 63.100 0.120 0.000 0.785 152 P CB 0.804 32.568 31.700 0.106 0.000 0.923 153 S N 0.498 116.272 115.700 0.124 0.000 2.460 153 S HA 0.100 4.570 4.470 0.000 0.000 0.226 153 S C 0.561 175.257 174.600 0.160 0.000 1.057 153 S CA 0.344 58.613 58.200 0.114 0.000 0.948 153 S CB -0.203 63.036 63.200 0.065 0.000 0.822 153 S HN 0.353 nan 8.310 nan 0.000 0.512 154 V N 0.692 120.660 119.914 0.090 0.000 2.815 154 V HA 0.691 4.811 4.120 0.000 0.000 0.314 154 V C -0.167 175.834 176.094 -0.155 0.000 1.064 154 V CA -1.414 60.858 62.300 -0.047 0.000 0.952 154 V CB 1.179 32.813 31.823 -0.316 0.000 1.020 154 V HN 0.313 nan 8.190 nan 0.000 0.439 155 L N 3.393 124.374 121.223 -0.403 0.000 2.593 155 L HA 0.184 4.524 4.340 0.000 0.000 0.287 155 L C 0.275 176.825 176.870 -0.533 0.000 1.243 155 L CA 1.291 55.527 54.840 -1.007 0.000 0.890 155 L CB -0.150 41.330 42.059 -0.965 0.000 1.134 155 L HN 0.868 nan 8.230 nan 0.000 0.502 156 Q N 3.761 123.274 119.800 -0.479 0.000 2.226 156 Q HA 0.609 4.949 4.340 0.000 0.000 0.256 156 Q C -1.068 174.807 176.000 -0.208 0.000 0.962 156 Q CA -0.517 55.141 55.803 -0.243 0.000 0.887 156 Q CB 2.270 30.919 28.738 -0.149 0.000 1.282 156 Q HN 0.593 nan 8.270 nan 0.000 0.449 157 V N 1.411 121.250 119.914 -0.124 0.000 2.841 157 V HA 0.752 4.872 4.120 0.000 0.000 0.310 157 V C -1.561 174.511 176.094 -0.037 0.000 1.090 157 V CA -0.644 61.601 62.300 -0.092 0.000 0.930 157 V CB 2.305 34.067 31.823 -0.102 0.000 1.014 157 V HN 0.529 nan 8.190 nan 0.000 0.425 158 V N 6.173 126.077 119.914 -0.017 0.000 2.932 158 V HA 0.662 4.782 4.120 0.000 0.000 0.307 158 V C -1.316 174.784 176.094 0.010 0.000 1.147 158 V CA -0.678 61.635 62.300 0.021 0.000 0.951 158 V CB 2.699 34.554 31.823 0.053 0.000 1.031 158 V HN 0.980 nan 8.190 nan 0.000 0.426 159 N N 5.981 124.703 118.700 0.037 0.000 2.421 159 N HA 0.715 5.455 4.740 0.000 0.000 0.285 159 N C -1.174 174.339 175.510 0.006 0.000 1.027 159 N CA -0.180 52.873 53.050 0.004 0.000 0.918 159 N CB 1.865 40.377 38.487 0.041 0.000 1.152 159 N HN 0.594 nan 8.380 nan 0.000 0.485 160 L N 2.339 123.516 121.223 -0.077 0.000 2.409 160 L HA 0.599 4.939 4.340 0.000 0.000 0.262 160 L C -2.460 174.339 176.870 -0.118 0.000 0.992 160 L CA -1.916 52.816 54.840 -0.179 0.000 0.817 160 L CB 3.155 45.199 42.059 -0.025 0.000 1.350 160 L HN 0.256 nan 8.230 nan 0.000 0.411 161 P HA 0.322 nan 4.420 nan 0.000 0.286 161 P C -0.619 176.673 177.300 -0.013 0.000 1.261 161 P CA -0.394 62.654 63.100 -0.086 0.000 0.821 161 P CB 1.448 33.069 31.700 -0.132 0.000 1.013 162 I N 1.805 122.385 120.570 0.017 0.000 2.634 162 I HA 0.108 4.279 4.170 0.000 0.000 0.284 162 I C 0.572 176.625 176.117 -0.106 0.000 1.124 162 I CA -0.243 61.011 61.300 -0.078 0.000 1.417 162 I CB 0.655 38.534 38.000 -0.201 0.000 1.396 162 I HN 0.047 nan 8.210 nan 0.000 0.571 163 V N 4.994 124.816 119.914 -0.154 0.000 2.581 163 V HA 0.192 4.313 4.120 0.000 0.000 0.303 163 V C -0.247 175.725 176.094 -0.203 0.000 1.041 163 V CA -0.917 61.252 62.300 -0.218 0.000 0.907 163 V CB 1.793 33.357 31.823 -0.431 0.000 0.994 163 V HN 0.647 nan 8.190 nan 0.000 0.442 164 E N 2.259 122.356 120.200 -0.172 0.000 2.452 164 E HA 0.037 4.387 4.350 0.000 0.000 0.261 164 E C 1.063 177.592 176.600 -0.118 0.000 0.987 164 E CA 0.194 56.519 56.400 -0.126 0.000 0.926 164 E CB 0.227 29.870 29.700 -0.094 0.000 0.934 164 E HN 0.512 nan 8.360 nan 0.000 0.452 165 R N 4.160 124.619 120.500 -0.067 0.000 2.103 165 R HA -0.164 4.177 4.340 0.000 0.000 0.242 165 R C -0.837 175.458 176.300 -0.009 0.000 1.142 165 R CA 1.673 57.761 56.100 -0.019 0.000 0.960 165 R CB -0.909 29.401 30.300 0.016 0.000 0.858 165 R HN 0.462 nan 8.270 nan 0.000 0.439 166 P HA -0.151 nan 4.420 nan 0.000 0.216 166 P C 1.222 178.516 177.300 -0.010 0.000 1.153 166 P CA 1.184 64.281 63.100 -0.004 0.000 0.858 166 P CB 0.063 31.757 31.700 -0.010 0.000 0.789 167 V N -0.989 118.889 119.914 -0.061 0.000 2.427 167 V HA -0.241 3.879 4.120 0.000 0.000 0.248 167 V C 2.486 178.514 176.094 -0.110 0.000 1.051 167 V CA 1.773 64.015 62.300 -0.097 0.000 1.048 167 V CB -1.365 30.338 31.823 -0.200 0.000 0.666 167 V HN 0.211 nan 8.190 nan 0.000 0.456 168 c N -0.203 118.317 118.600 -0.133 0.000 2.432 168 c HA -0.167 4.403 4.570 0.000 0.000 0.277 168 c C 2.779 177.005 174.090 0.227 0.000 1.249 168 c CA 1.429 57.739 56.329 -0.033 0.000 1.725 168 c CB -0.872 41.592 42.510 -0.077 0.000 2.028 168 c HN 0.602 nan 8.230 nan 0.000 0.477 169 K N 0.882 121.380 120.400 0.164 0.000 2.026 169 K HA -0.184 4.136 4.320 0.000 0.000 0.208 169 K C 1.264 177.949 176.600 0.142 0.000 1.048 169 K CA 2.023 58.410 56.287 0.167 0.000 0.929 169 K CB -0.252 32.312 32.500 0.106 0.000 0.713 169 K HN 0.376 nan 8.250 nan 0.000 0.439 170 D N 0.029 120.494 120.400 0.108 0.000 2.348 170 D HA -0.085 4.555 4.640 0.000 0.000 0.216 170 D C 1.716 178.098 176.300 0.136 0.000 0.970 170 D CA 1.041 55.101 54.000 0.100 0.000 0.889 170 D CB 0.120 40.964 40.800 0.072 0.000 0.912 170 D HN 0.332 nan 8.370 nan 0.000 0.524 171 S N -1.461 114.355 115.700 0.193 0.000 2.527 171 S HA 0.023 4.493 4.470 0.000 0.000 0.222 171 S C 0.969 175.713 174.600 0.239 0.000 0.985 171 S CA 0.102 58.456 58.200 0.256 0.000 0.921 171 S CB 0.289 63.738 63.200 0.416 0.000 0.772 171 S HN 0.102 nan 8.310 nan 0.000 0.529 172 T N -0.122 114.563 114.554 0.219 0.000 2.894 172 T HA 0.473 4.823 4.350 0.000 0.000 0.309 172 T C 0.114 174.880 174.700 0.110 0.000 1.208 172 T CA -0.848 61.360 62.100 0.181 0.000 1.016 172 T CB 1.614 70.631 68.868 0.248 0.000 1.192 172 T HN 0.126 nan 8.240 nan 0.000 0.491 173 R N 1.658 122.197 120.500 0.064 0.000 2.240 173 R HA 0.298 4.638 4.340 0.000 0.000 0.203 173 R C 0.591 176.880 176.300 -0.019 0.000 1.011 173 R CA 0.276 56.388 56.100 0.021 0.000 1.007 173 R CB -0.051 30.252 30.300 0.005 0.000 0.911 173 R HN 0.557 nan 8.270 nan 0.000 0.468 174 I N 2.188 122.733 120.570 -0.042 0.000 2.618 174 I HA -0.026 4.144 4.170 0.000 0.000 0.284 174 I C 0.833 176.890 176.117 -0.100 0.000 1.146 174 I CA -0.055 61.156 61.300 -0.148 0.000 1.425 174 I CB 0.427 38.219 38.000 -0.345 0.000 1.383 174 I HN 0.008 nan 8.210 nan 0.000 0.562 175 R N 7.602 128.030 120.500 -0.119 0.000 2.421 175 R HA 0.258 4.598 4.340 0.000 0.000 0.305 175 R C -0.336 175.934 176.300 -0.050 0.000 1.039 175 R CA -0.198 55.862 56.100 -0.067 0.000 1.003 175 R CB 0.283 30.534 30.300 -0.081 0.000 0.959 175 R HN 0.646 nan 8.270 nan 0.000 0.427 176 I N 0.962 121.554 120.570 0.037 0.000 2.793 176 I HA 0.599 4.769 4.170 0.000 0.000 0.313 176 I C -0.174 176.003 176.117 0.100 0.000 0.998 176 I CA -0.730 60.640 61.300 0.116 0.000 1.140 176 I CB 2.152 40.300 38.000 0.247 0.000 1.327 176 I HN 0.663 nan 8.210 nan 0.000 0.491 177 T N -1.070 113.561 114.554 0.129 0.000 2.864 177 T HA 0.353 4.703 4.350 0.000 0.000 0.289 177 T C 0.236 175.006 174.700 0.115 0.000 1.082 177 T CA -0.617 61.534 62.100 0.085 0.000 1.009 177 T CB 1.632 70.524 68.868 0.040 0.000 1.234 177 T HN 0.614 nan 8.240 nan 0.000 0.526 178 D N 0.507 120.945 120.400 0.063 0.000 2.371 178 D HA -0.000 4.640 4.640 0.000 0.000 0.221 178 D C 0.929 177.256 176.300 0.045 0.000 0.986 178 D CA 0.425 54.455 54.000 0.050 0.000 0.899 178 D CB -0.104 40.685 40.800 -0.018 0.000 0.902 178 D HN 0.438 nan 8.370 nan 0.000 0.530 179 N N 0.506 119.249 118.700 0.071 0.000 2.370 179 N HA 0.047 4.787 4.740 0.000 0.000 0.198 179 N C 0.473 176.127 175.510 0.239 0.000 1.156 179 N CA 0.235 53.345 53.050 0.100 0.000 0.839 179 N CB 0.306 38.809 38.487 0.026 0.000 0.989 179 N HN 0.418 nan 8.380 nan 0.000 0.468 180 M N -1.138 118.641 119.600 0.297 0.000 2.569 180 M HA 0.598 5.078 4.480 0.000 0.000 0.279 180 M C -1.445 175.073 176.300 0.364 0.000 1.253 180 M CA -1.168 54.316 55.300 0.306 0.000 0.867 180 M CB 2.433 35.242 32.600 0.350 0.000 1.727 180 M HN -0.142 nan 8.290 nan 0.000 0.467 181 F N 0.066 120.087 119.950 0.119 0.000 2.662 181 F HA 0.916 5.443 4.527 0.000 0.000 0.312 181 F C -1.220 174.402 175.800 -0.297 0.000 1.113 181 F CA -1.290 56.665 58.000 -0.075 0.000 0.951 181 F CB 0.982 39.883 39.000 -0.165 0.000 1.344 181 F HN 1.090 nan 8.300 nan 0.000 0.462 182 c N 1.750 120.216 118.600 -0.223 0.000 2.614 182 c HA 1.027 5.597 4.570 0.000 0.000 0.320 182 c C -0.552 173.449 174.090 -0.147 0.000 1.200 182 c CA -0.043 55.951 56.329 -0.558 0.000 1.700 182 c CB 0.699 42.454 42.510 -1.260 0.000 2.275 182 c HN 1.567 nan 8.230 nan 0.000 0.492 183 A N 1.682 124.484 122.820 -0.031 0.000 2.486 183 A HA 0.745 5.065 4.320 0.000 0.000 0.300 183 A C -1.515 176.172 177.584 0.172 0.000 1.048 183 A CA -0.442 51.632 52.037 0.061 0.000 0.696 183 A CB 0.684 19.717 19.000 0.056 0.000 1.278 183 A HN 0.891 nan 8.150 nan 0.000 0.405 184 Y N 1.135 121.535 120.300 0.166 0.000 2.336 184 Y HA 0.256 4.806 4.550 0.000 0.000 0.331 184 Y C 1.513 177.516 175.900 0.172 0.000 1.211 184 Y CA 0.208 58.396 58.100 0.147 0.000 1.346 184 Y CB 1.113 39.620 38.460 0.078 0.000 1.271 184 Y HN 0.752 nan 8.280 nan 0.000 0.538 185 K N 1.355 121.979 120.400 0.374 0.000 2.418 185 K HA -0.000 4.320 4.320 0.000 0.000 0.195 185 K C 0.085 176.785 176.600 0.166 0.000 1.035 185 K CA 0.184 56.651 56.287 0.300 0.000 1.003 185 K CB -0.006 32.649 32.500 0.258 0.000 0.793 185 K HN 0.612 nan 8.250 nan 0.000 0.494 186 K N 0.875 121.041 120.400 -0.390 0.000 2.355 186 K HA -0.269 4.051 4.320 0.000 0.000 0.431 186 K C -0.091 176.298 176.600 -0.352 0.000 1.858 186 K CA 1.160 57.117 56.287 -0.550 0.000 1.425 186 K CB -0.081 31.719 32.500 -1.166 0.000 1.203 186 K HN 0.206 nan 8.250 nan 0.000 0.676 187 R N -0.636 119.802 120.500 -0.102 0.000 3.045 187 R HA 0.773 5.113 4.340 0.000 0.000 0.245 187 R C -0.305 176.143 176.300 0.247 0.000 1.333 187 R CA -0.719 55.453 56.100 0.121 0.000 1.036 187 R CB 2.008 32.335 30.300 0.046 0.000 1.340 187 R HN 0.867 nan 8.270 nan 0.000 0.488 188 G N 0.593 109.500 108.800 0.179 0.000 2.402 188 G HA2 0.274 4.234 3.960 0.000 0.000 0.666 188 G HA3 0.274 4.234 3.960 0.000 0.000 0.666 188 G C -1.975 173.003 174.900 0.130 0.000 1.402 188 G CA -0.413 44.781 45.100 0.156 0.000 0.920 188 G HN 0.659 nan 8.290 nan 0.000 0.651 189 D N -1.001 119.464 120.400 0.108 0.000 2.926 189 D HA 0.711 5.351 4.640 0.000 0.000 0.282 189 D C 0.245 176.608 176.300 0.105 0.000 1.201 189 D CA 0.755 54.820 54.000 0.110 0.000 0.735 189 D CB 1.009 41.849 40.800 0.067 0.000 1.257 189 D HN 1.416 nan 8.370 nan 0.000 0.428 190 A N 0.028 122.917 122.820 0.116 0.000 2.240 190 A HA 0.815 5.135 4.320 0.000 0.000 0.292 190 A C -0.036 177.580 177.584 0.053 0.000 1.121 190 A CA -0.041 52.052 52.037 0.093 0.000 0.851 190 A CB 0.800 19.858 19.000 0.097 0.000 1.167 190 A HN 0.789 nan 8.150 nan 0.000 0.503 191 c N -1.842 116.789 118.600 0.052 0.000 3.314 191 c HA 0.575 5.145 4.570 0.000 0.000 0.344 191 c C -0.894 173.232 174.090 0.061 0.000 1.461 191 c CA -0.565 55.794 56.329 0.050 0.000 1.249 191 c CB 0.685 43.223 42.510 0.048 0.000 1.632 191 c HN 0.989 nan 8.230 nan 0.000 0.452 192 E N 0.494 120.731 120.200 0.062 0.000 2.502 192 E HA 0.401 4.751 4.350 0.000 0.000 0.261 192 E C 0.988 177.632 176.600 0.074 0.000 0.974 192 E CA 2.113 58.557 56.400 0.074 0.000 0.936 192 E CB 0.123 29.860 29.700 0.061 0.000 0.926 192 E HN 1.348 nan 8.360 nan 0.000 0.459 193 G N 3.221 112.074 108.800 0.087 0.000 2.254 193 G HA2 -0.268 3.692 3.960 0.000 0.000 0.225 193 G HA3 -0.268 3.692 3.960 0.000 0.000 0.225 193 G C 0.760 175.712 174.900 0.087 0.000 1.003 193 G CA 0.189 45.333 45.100 0.074 0.000 0.622 193 G HN 0.567 nan 8.290 nan 0.000 0.507 194 D N 1.140 121.596 120.400 0.092 0.000 2.348 194 D HA 0.200 4.840 4.640 0.000 0.000 0.211 194 D C 1.335 177.696 176.300 0.102 0.000 0.998 194 D CA 0.690 54.748 54.000 0.096 0.000 0.873 194 D CB 0.151 41.003 40.800 0.086 0.000 0.925 194 D HN 0.371 nan 8.370 nan 0.000 0.524 195 S N -0.610 115.154 115.700 0.107 0.000 2.558 195 S HA 0.304 4.774 4.470 0.000 0.000 0.288 195 S C 1.571 176.194 174.600 0.039 0.000 1.318 195 S CA 0.755 59.012 58.200 0.095 0.000 1.056 195 S CB 1.102 64.376 63.200 0.123 0.000 0.853 195 S HN 0.463 nan 8.310 nan 0.000 0.505 196 G N 1.992 110.821 108.800 0.048 0.000 2.268 196 G HA2 -0.194 3.766 3.960 0.000 0.000 0.240 196 G HA3 -0.194 3.766 3.960 0.000 0.000 0.240 196 G C 0.444 175.421 174.900 0.129 0.000 1.010 196 G CA -0.073 45.064 45.100 0.061 0.000 0.618 196 G HN 1.146 nan 8.290 nan 0.000 0.516 197 G N 1.405 110.293 108.800 0.146 0.000 2.594 197 G HA2 0.541 4.501 3.960 0.000 0.000 0.243 197 G HA3 0.541 4.501 3.960 0.000 0.000 0.243 197 G C -1.766 173.267 174.900 0.221 0.000 1.229 197 G CA 0.021 45.227 45.100 0.175 0.000 0.843 197 G HN 0.420 nan 8.290 nan 0.000 0.578 198 P HA 0.319 nan 4.420 nan 0.000 0.284 198 P C -1.404 176.063 177.300 0.277 0.000 1.258 198 P CA -0.596 62.654 63.100 0.249 0.000 0.824 198 P CB 1.566 33.390 31.700 0.208 0.000 1.038 199 F N 3.917 123.952 119.950 0.141 0.000 2.382 199 F HA 0.390 4.918 4.527 0.000 0.000 0.361 199 F C -0.607 175.254 175.800 0.102 0.000 1.109 199 F CA -0.676 57.363 58.000 0.065 0.000 1.031 199 F CB 0.737 39.684 39.000 -0.089 0.000 1.234 199 F HN 0.158 nan 8.300 nan 0.000 0.445 200 V N 4.152 124.019 119.914 -0.078 0.000 2.881 200 V HA 0.727 4.847 4.120 0.000 0.000 0.316 200 V C -0.655 175.491 176.094 0.087 0.000 1.070 200 V CA -0.929 61.431 62.300 0.100 0.000 0.976 200 V CB 2.068 34.013 31.823 0.202 0.000 1.038 200 V HN 0.809 nan 8.190 nan 0.000 0.446 201 M N 2.465 122.183 119.600 0.197 0.000 2.446 201 M HA 0.513 4.993 4.480 0.000 0.000 0.294 201 M C -0.907 175.335 176.300 -0.096 0.000 1.158 201 M CA -0.517 54.815 55.300 0.054 0.000 0.899 201 M CB 2.725 35.348 32.600 0.038 0.000 1.687 201 M HN 0.789 nan 8.290 nan 0.000 0.455 202 K N 1.431 121.516 120.400 -0.525 0.000 2.253 202 K HA 0.369 4.689 4.320 0.000 0.000 0.277 202 K C 0.267 176.631 176.600 -0.393 0.000 1.053 202 K CA -0.124 55.640 56.287 -0.871 0.000 0.892 202 K CB 1.463 33.024 32.500 -1.565 0.000 1.102 202 K HN 0.761 nan 8.250 nan 0.000 0.469 203 S N 3.786 119.376 115.700 -0.184 0.000 2.154 203 S HA -0.170 4.300 4.470 0.000 0.000 0.154 203 S C 0.823 175.341 174.600 -0.137 0.000 1.392 203 S CA 1.263 59.403 58.200 -0.100 0.000 2.418 203 S CB -0.398 62.827 63.200 0.042 0.000 0.325 203 S HN 1.039 nan 8.310 nan 0.000 0.348 204 N N 0.736 119.430 118.700 -0.010 0.000 2.231 204 N HA -0.401 4.339 4.740 0.000 0.000 0.232 204 N C 0.261 175.769 175.510 -0.004 0.000 1.357 204 N CA 1.279 54.336 53.050 0.012 0.000 0.795 204 N CB -1.505 37.016 38.487 0.055 0.000 1.266 204 N HN 0.689 nan 8.380 nan 0.000 0.616 205 N N -1.023 117.649 118.700 -0.046 0.000 2.828 205 N HA -0.186 4.554 4.740 0.000 0.000 0.248 205 N C -0.859 174.585 175.510 -0.111 0.000 1.044 205 N CA 1.511 54.507 53.050 -0.090 0.000 0.851 205 N CB -0.614 37.846 38.487 -0.046 0.000 1.136 205 N HN 0.596 nan 8.380 nan 0.000 0.572 206 R N -0.881 119.571 120.500 -0.080 0.000 2.486 206 R HA 0.392 4.732 4.340 0.000 0.000 0.286 206 R C -0.511 175.644 176.300 -0.242 0.000 0.999 206 R CA -0.523 55.501 56.100 -0.127 0.000 0.993 206 R CB 0.596 30.773 30.300 -0.206 0.000 1.084 206 R HN 0.112 nan 8.270 nan 0.000 0.487 207 W N 1.735 122.889 121.300 -0.244 0.000 2.316 207 W HA 0.267 4.927 4.660 0.000 0.000 0.311 207 W C -0.488 175.705 176.519 -0.543 0.000 1.217 207 W CA 0.086 57.270 57.345 -0.269 0.000 1.199 207 W CB 0.543 29.846 29.460 -0.262 0.000 1.202 207 W HN 0.402 nan 8.180 nan 0.000 0.528 208 Y N 1.335 121.628 120.300 -0.011 0.000 2.409 208 Y HA 0.214 4.764 4.550 0.000 0.000 0.343 208 Y C 0.154 176.036 175.900 -0.030 0.000 0.973 208 Y CA -1.304 56.759 58.100 -0.061 0.000 1.064 208 Y CB 1.839 40.269 38.460 -0.049 0.000 1.207 208 Y HN 0.303 nan 8.280 nan 0.000 0.452 209 Q N 3.563 123.414 119.800 0.085 0.000 2.377 209 Q HA 0.204 4.544 4.340 0.000 0.000 0.249 209 Q C -0.021 176.110 176.000 0.218 0.000 1.005 209 Q CA -0.393 55.479 55.803 0.116 0.000 0.912 209 Q CB 0.597 29.362 28.738 0.046 0.000 1.223 209 Q HN 0.761 nan 8.270 nan 0.000 0.459 210 M N 1.891 121.661 119.600 0.284 0.000 2.501 210 M HA 0.277 4.757 4.480 0.000 0.000 0.261 210 M C 0.720 177.227 176.300 0.345 0.000 1.129 210 M CA 0.520 55.968 55.300 0.248 0.000 1.126 210 M CB 0.151 32.843 32.600 0.153 0.000 1.359 210 M HN 0.570 nan 8.290 nan 0.000 0.471 211 G N 0.145 109.203 108.800 0.431 0.000 2.708 211 G HA2 0.737 4.697 3.960 0.000 0.000 0.289 211 G HA3 0.737 4.697 3.960 0.000 0.000 0.289 211 G C -1.516 173.576 174.900 0.319 0.000 1.416 211 G CA -0.612 44.695 45.100 0.345 0.000 0.829 211 G HN 0.128 nan 8.290 nan 0.000 0.480 212 I N 0.617 121.345 120.570 0.264 0.000 2.499 212 I HA 0.250 4.420 4.170 0.000 0.000 0.288 212 I C -0.015 176.240 176.117 0.230 0.000 1.048 212 I CA -1.026 60.426 61.300 0.253 0.000 1.062 212 I CB 2.327 40.436 38.000 0.182 0.000 1.238 212 I HN 0.150 nan 8.210 nan 0.000 0.426 213 V N 5.083 125.145 119.914 0.247 0.000 2.506 213 V HA -0.080 4.040 4.120 0.000 0.000 0.296 213 V C 0.965 177.060 176.094 0.002 0.000 1.004 213 V CA 0.928 63.231 62.300 0.004 0.000 1.150 213 V CB 0.736 32.608 31.823 0.082 0.000 0.911 213 V HN 0.986 nan 8.190 nan 0.000 0.476 214 S N 5.351 120.986 115.700 -0.108 0.000 3.066 214 S HA 0.317 4.787 4.470 0.000 0.000 0.235 214 S C 0.060 174.839 174.600 0.298 0.000 0.995 214 S CA 0.071 58.380 58.200 0.182 0.000 0.835 214 S CB 0.481 63.820 63.200 0.232 0.000 0.814 214 S HN 0.879 nan 8.310 nan 0.000 0.594 215 W N -0.274 120.987 121.300 -0.065 0.000 2.923 215 W HA 0.647 5.307 4.660 0.000 0.000 0.373 215 W C -0.436 176.075 176.519 -0.014 0.000 1.205 215 W CA -0.502 56.804 57.345 -0.065 0.000 1.180 215 W CB 0.306 29.702 29.460 -0.106 0.000 1.477 215 W HN 0.486 nan 8.180 nan 0.000 0.581 216 G N 0.099 109.094 108.800 0.326 0.000 2.495 216 G HA2 0.493 4.454 3.960 0.000 0.000 0.294 216 G HA3 0.493 4.454 3.960 0.000 0.000 0.294 216 G C -2.083 172.992 174.900 0.292 0.000 1.397 216 G CA -0.814 44.400 45.100 0.190 0.000 0.790 216 G HN 0.518 nan 8.290 nan 0.000 0.486 220 c N 0.611 119.228 118.600 0.030 0.000 3.246 220 c HA 0.786 5.356 4.570 0.000 0.000 0.204 220 c C 0.137 174.237 174.090 0.017 0.000 1.879 220 c CA -0.564 55.780 56.329 0.026 0.000 1.318 220 c CB -1.393 41.136 42.510 0.033 0.000 2.288 220 c HN 0.626 nan 8.230 nan 0.000 0.530 221 R N 0.504 120.983 120.500 -0.035 0.000 3.964 221 R HA 0.121 4.461 4.340 0.000 0.000 0.244 221 R C -2.000 174.251 176.300 -0.081 0.000 1.004 221 R CA -0.635 55.443 56.100 -0.037 0.000 1.148 221 R CB 0.612 30.901 30.300 -0.019 0.000 1.234 221 R HN 0.267 nan 8.270 nan 0.000 0.567 222 D N 1.007 121.372 120.400 -0.057 0.000 2.488 222 D HA 0.165 4.805 4.640 0.000 0.000 0.238 222 D C 1.424 177.670 176.300 -0.090 0.000 1.138 222 D CA 2.260 56.217 54.000 -0.071 0.000 0.873 222 D CB 1.059 41.845 40.800 -0.023 0.000 1.183 222 D HN 0.801 nan 8.370 nan 0.000 0.458 223 G N 1.657 110.366 108.800 -0.153 0.000 2.241 223 G HA2 -0.238 3.722 3.960 0.000 0.000 0.244 223 G HA3 -0.238 3.722 3.960 0.000 0.000 0.244 223 G C 0.427 175.229 174.900 -0.164 0.000 0.998 223 G CA 0.055 45.108 45.100 -0.079 0.000 0.621 223 G HN 0.433 nan 8.290 nan 0.000 0.519 224 K N -0.108 120.099 120.400 -0.321 0.000 2.166 224 K HA 0.764 5.085 4.320 0.000 0.000 0.245 224 K C -0.951 175.297 176.600 -0.587 0.000 0.967 224 K CA -0.555 55.603 56.287 -0.216 0.000 0.863 224 K CB 1.414 33.885 32.500 -0.048 0.000 1.107 224 K HN 0.265 nan 8.250 nan 0.000 0.436 225 Y N -1.509 118.805 120.300 0.023 0.000 2.524 225 Y HA 0.367 4.917 4.550 0.000 0.000 0.347 225 Y C 0.763 176.557 175.900 -0.176 0.000 1.005 225 Y CA -1.159 56.888 58.100 -0.089 0.000 1.025 225 Y CB 1.834 40.178 38.460 -0.194 0.000 1.275 225 Y HN 0.692 nan 8.280 nan 0.000 0.460 226 G N 1.549 110.332 108.800 -0.028 0.000 2.442 226 G HA2 0.376 4.336 3.960 0.000 0.000 0.249 226 G HA3 0.376 4.336 3.960 0.000 0.000 0.249 226 G C -1.281 173.310 174.900 -0.516 0.000 1.263 226 G CA -0.042 44.938 45.100 -0.200 0.000 0.846 226 G HN 0.345 nan 8.290 nan 0.000 0.555 227 F N 0.487 119.897 119.950 -0.900 0.000 2.450 227 F HA 0.570 5.097 4.527 0.000 0.000 0.332 227 F C -0.349 174.793 175.800 -1.096 0.000 1.093 227 F CA -0.318 57.084 58.000 -0.998 0.000 1.003 227 F CB 1.988 39.974 39.000 -1.690 0.000 1.151 227 F HN 0.339 nan 8.300 nan 0.000 0.474 228 Y N -0.123 119.787 120.300 -0.650 0.000 2.512 228 Y HA 0.399 4.949 4.550 0.000 0.000 0.348 228 Y C 0.146 175.768 175.900 -0.462 0.000 0.990 228 Y CA -1.443 56.267 58.100 -0.650 0.000 1.033 228 Y CB 1.550 39.295 38.460 -1.192 0.000 1.259 228 Y HN 0.381 nan 8.280 nan 0.000 0.461 229 T N 2.522 117.064 114.554 -0.020 0.000 2.888 229 T HA -0.034 4.316 4.350 0.000 0.000 0.301 229 T C -0.198 174.604 174.700 0.170 0.000 1.001 229 T CA -0.052 62.114 62.100 0.109 0.000 1.147 229 T CB -0.177 68.777 68.868 0.145 0.000 0.931 229 T HN 0.458 nan 8.240 nan 0.000 0.541 230 H N 4.623 123.801 119.070 0.181 0.000 3.157 230 H HA 0.153 4.709 4.556 0.000 0.000 0.260 230 H C 1.057 176.533 175.328 0.247 0.000 1.232 230 H CA -0.470 55.762 56.048 0.307 0.000 1.488 230 H CB -0.079 29.845 29.762 0.270 0.000 1.548 230 H HN 0.388 nan 8.280 nan 0.000 0.487 231 V N 5.935 126.082 119.914 0.388 0.000 2.255 231 V HA -0.302 3.819 4.120 0.000 0.000 0.247 231 V C 2.242 178.568 176.094 0.387 0.000 1.051 231 V CA 1.907 64.414 62.300 0.345 0.000 1.018 231 V CB -0.899 31.099 31.823 0.292 0.000 0.641 231 V HN 0.580 nan 8.190 nan 0.000 0.445 232 F N 1.399 121.542 119.950 0.321 0.000 2.126 232 F HA -0.165 4.362 4.527 0.000 0.000 0.299 232 F C 2.576 178.503 175.800 0.212 0.000 1.096 232 F CA 1.654 59.803 58.000 0.248 0.000 1.255 232 F CB -0.416 38.717 39.000 0.223 0.000 0.997 232 F HN -0.019 nan 8.300 nan 0.000 0.479 233 R N 0.049 120.594 120.500 0.075 0.000 2.193 233 R HA -0.066 4.274 4.340 0.000 0.000 0.229 233 R C 1.635 177.867 176.300 -0.112 0.000 1.110 233 R CA 1.227 57.188 56.100 -0.231 0.000 0.988 233 R CB -0.434 29.665 30.300 -0.335 0.000 0.871 233 R HN 0.372 nan 8.270 nan 0.000 0.458 234 L N 0.006 121.258 121.223 0.049 0.000 2.769 234 L HA 0.148 4.488 4.340 0.000 0.000 0.240 234 L C 1.980 178.972 176.870 0.203 0.000 1.163 234 L CA -0.067 54.864 54.840 0.152 0.000 0.962 234 L CB 0.104 42.288 42.059 0.209 0.000 1.258 234 L HN -0.004 nan 8.230 nan 0.000 0.513 235 K N 1.435 121.875 120.400 0.067 0.000 2.209 235 K HA -0.209 4.111 4.320 0.000 0.000 0.204 235 K C 2.097 178.720 176.600 0.039 0.000 1.048 235 K CA 1.241 57.570 56.287 0.069 0.000 0.940 235 K CB 0.186 32.716 32.500 0.050 0.000 0.729 235 K HN 0.173 nan 8.250 nan 0.000 0.451 236 K N -0.263 120.147 120.400 0.016 0.000 2.063 236 K HA -0.214 4.106 4.320 0.000 0.000 0.208 236 K C 1.910 178.553 176.600 0.070 0.000 1.048 236 K CA 1.705 58.006 56.287 0.023 0.000 0.928 236 K CB -0.318 32.193 32.500 0.018 0.000 0.713 236 K HN 0.332 nan 8.250 nan 0.000 0.442 237 W N 1.509 122.800 121.300 -0.015 0.000 2.381 237 W HA -0.084 4.576 4.660 0.000 0.000 0.301 237 W C 1.510 177.994 176.519 -0.059 0.000 1.205 237 W CA 1.299 58.630 57.345 -0.024 0.000 1.285 237 W CB -0.193 29.287 29.460 0.033 0.000 1.133 237 W HN -0.004 nan 8.180 nan 0.000 0.521 238 I N 0.726 121.248 120.570 -0.081 0.000 2.163 238 I HA -0.402 3.768 4.170 0.000 0.000 0.243 238 I C 2.512 178.349 176.117 -0.467 0.000 1.085 238 I CA 1.889 62.970 61.300 -0.364 0.000 1.347 238 I CB -0.799 37.172 38.000 -0.048 0.000 1.044 238 I HN 0.116 nan 8.210 nan 0.000 0.408 239 Q N 0.432 120.070 119.800 -0.270 0.000 2.124 239 Q HA -0.254 4.086 4.340 0.000 0.000 0.202 239 Q C 2.234 178.056 176.000 -0.298 0.000 0.977 239 Q CA 1.432 57.083 55.803 -0.253 0.000 0.850 239 Q CB -0.178 28.483 28.738 -0.128 0.000 0.901 239 Q HN 0.423 nan 8.270 nan 0.000 0.429 240 K N 0.611 120.836 120.400 -0.291 0.000 2.026 240 K HA -0.150 4.170 4.320 0.000 0.000 0.208 240 K C 1.991 178.394 176.600 -0.328 0.000 1.048 240 K CA 1.262 57.398 56.287 -0.253 0.000 0.929 240 K CB 0.021 32.413 32.500 -0.179 0.000 0.713 240 K HN 0.011 nan 8.250 nan 0.000 0.439 241 V N 1.815 121.382 119.914 -0.578 0.000 2.295 241 V HA -0.277 3.844 4.120 0.000 0.000 0.246 241 V C 2.337 178.079 176.094 -0.585 0.000 1.049 241 V CA 1.918 63.852 62.300 -0.610 0.000 1.024 241 V CB -0.371 30.773 31.823 -1.131 0.000 0.648 241 V HN 0.344 nan 8.190 nan 0.000 0.447 242 I N 0.073 120.126 120.570 -0.861 0.000 2.226 242 I HA -0.230 3.940 4.170 0.000 0.000 0.245 242 I C 2.278 178.180 176.117 -0.358 0.000 1.100 242 I CA 1.600 62.338 61.300 -0.937 0.000 1.374 242 I CB -0.527 36.894 38.000 -0.964 0.000 1.057 242 I HN 0.353 nan 8.210 nan 0.000 0.413 243 D N 0.497 120.729 120.400 -0.280 0.000 2.103 243 D HA -0.157 4.483 4.640 0.000 0.000 0.199 243 D C 2.259 178.462 176.300 -0.162 0.000 0.978 243 D CA 1.157 55.057 54.000 -0.166 0.000 0.829 243 D CB -0.268 40.442 40.800 -0.151 0.000 0.981 243 D HN 0.426 nan 8.370 nan 0.000 0.464 244 Q N -0.838 118.826 119.800 -0.226 0.000 2.167 244 Q HA -0.066 4.274 4.340 0.000 0.000 0.202 244 Q C 0.885 176.498 176.000 -0.644 0.000 0.970 244 Q CA 0.899 56.431 55.803 -0.452 0.000 0.855 244 Q CB 0.077 28.459 28.738 -0.593 0.000 0.911 244 Q HN 0.326 nan 8.270 nan 0.000 0.438 245 F N -1.759 118.172 119.950 -0.031 0.000 2.724 245 F HA 0.320 4.847 4.527 0.000 0.000 0.310 245 F C 1.510 177.481 175.800 0.284 0.000 1.107 245 F CA -0.256 57.818 58.000 0.124 0.000 1.218 245 F CB 0.175 39.269 39.000 0.156 0.000 1.042 245 F HN -0.034 nan 8.300 nan 0.000 0.540 246 G N 0.083 109.099 108.800 0.359 0.000 2.616 246 G HA2 0.147 4.108 3.960 0.000 0.000 0.215 246 G HA3 0.147 4.108 3.960 0.000 0.000 0.215 246 G C 0.201 175.253 174.900 0.252 0.000 1.284 246 G CA 0.835 46.200 45.100 0.441 0.000 0.823 246 G HN 0.334 nan 8.290 nan 0.000 0.569 247 E N 0.000 120.284 120.200 0.140 0.000 2.725 247 E HA 0.000 4.350 4.350 0.000 0.000 0.291 247 E CA 0.000 56.450 56.400 0.084 0.000 0.976 247 E CB 0.000 29.748 29.700 0.080 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440