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 1fy8_1_E DATA FIRST_RESID 14 DATA SEQUENCE DKXXGGYTcQ ENSVPYQVSL NXXSGYHFcG GSLINDQWVV SAAHcYKSRI DATA SEQUENCE QXVRLGEHNI NVLEGNEQFV NAAKIIKHPN FDRKTLNNDI MLIKLSSPVK DATA SEQUENCE LNARVATVAL PSXScAPXAG TQcLISGWGN XXXXXXXXPD LLQcLDAPLL DATA SEQUENCE PQADcEASYP GKITDNMVcV FLEGKDScQG DSGGPVVcNG EXXXXLQGIV DATA SEQUENCE SWGYXGcLPD NPGVYTKVcN YVDWIQDTIA AN 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 14 D HA 0.000 nan 4.640 nan 0.000 0.175 14 D C 0.000 176.320 176.300 0.034 0.000 2.045 14 D CA 0.000 54.018 54.000 0.029 0.000 0.868 14 D CB 0.000 40.815 40.800 0.025 0.000 0.688 19 G N -0.129 108.688 108.800 0.028 0.000 2.535 19 G HA2 0.613 4.574 3.960 0.000 0.000 0.282 19 G HA3 0.613 4.574 3.960 0.000 0.000 0.282 19 G C -0.369 174.563 174.900 0.053 0.000 1.350 19 G CA -0.466 44.627 45.100 -0.011 0.000 1.039 19 G HN 0.784 nan 8.290 nan 0.000 0.509 20 Y N -3.334 116.958 120.300 -0.013 0.000 2.576 20 Y HA 0.659 5.209 4.550 0.000 0.000 0.346 20 Y C 0.026 175.911 175.900 -0.025 0.000 1.018 20 Y CA -1.443 56.648 58.100 -0.015 0.000 1.050 20 Y CB 0.575 39.028 38.460 -0.010 0.000 1.280 20 Y HN 0.415 nan 8.280 nan 0.000 0.474 21 T N 2.589 117.212 114.554 0.115 0.000 2.853 21 T HA 0.160 4.510 4.350 0.000 0.000 0.298 21 T C 0.015 174.782 174.700 0.111 0.000 0.978 21 T CA -0.265 61.859 62.100 0.039 0.000 1.152 21 T CB -0.468 68.447 68.868 0.078 0.000 0.914 21 T HN 0.778 nan 8.240 nan 0.000 0.539 22 c N 3.774 122.366 118.600 -0.013 0.000 2.689 22 c HA 0.163 4.733 4.570 0.000 0.000 0.409 22 c C 1.224 175.384 174.090 0.117 0.000 1.293 22 c CA -0.751 55.597 56.329 0.032 0.000 2.136 22 c CB -0.444 42.014 42.510 -0.086 0.000 2.719 22 c HN 0.829 nan 8.230 nan 0.000 0.644 23 Q N 1.580 121.418 119.800 0.063 0.000 2.337 23 Q HA 0.056 4.396 4.340 0.000 0.000 0.270 23 Q C 0.285 176.187 176.000 -0.164 0.000 1.002 23 Q CA 0.080 55.870 55.803 -0.021 0.000 0.888 23 Q CB 0.471 29.202 28.738 -0.012 0.000 1.222 23 Q HN 0.785 nan 8.270 nan 0.000 0.400 24 E N 3.391 123.347 120.200 -0.408 0.000 2.652 24 E HA -0.238 4.112 4.350 0.000 0.000 0.255 24 E C -0.550 175.867 176.600 -0.306 0.000 0.952 24 E CA 0.862 56.816 56.400 -0.743 0.000 0.947 24 E CB 0.016 29.318 29.700 -0.663 0.000 0.912 24 E HN 0.889 nan 8.360 nan 0.000 0.489 25 N N 1.923 120.501 118.700 -0.204 0.000 2.714 25 N HA -0.281 4.459 4.740 0.000 0.000 0.250 25 N C 0.362 175.812 175.510 -0.099 0.000 1.117 25 N CA 0.882 53.873 53.050 -0.099 0.000 0.719 25 N CB -1.159 37.285 38.487 -0.071 0.000 1.081 25 N HN 0.493 nan 8.380 nan 0.000 0.557 26 S N -2.010 113.625 115.700 -0.109 0.000 2.562 26 S HA 0.190 4.660 4.470 0.000 0.000 0.221 26 S C 0.547 175.068 174.600 -0.131 0.000 0.975 26 S CA 0.178 58.327 58.200 -0.084 0.000 0.918 26 S CB 0.604 63.774 63.200 -0.049 0.000 0.772 26 S HN 0.141 nan 8.310 nan 0.000 0.531 27 V N 3.315 123.087 119.914 -0.236 0.000 2.320 27 V HA 0.335 4.455 4.120 0.000 0.000 0.257 27 V C -1.793 173.974 176.094 -0.545 0.000 0.996 27 V CA -1.478 60.510 62.300 -0.522 0.000 0.928 27 V CB 0.926 32.432 31.823 -0.528 0.000 1.169 27 V HN 0.200 nan 8.190 nan 0.000 0.475 28 P HA -0.140 nan 4.420 nan 0.000 0.225 28 P C 1.017 178.259 177.300 -0.097 0.000 1.148 28 P CA 1.197 64.205 63.100 -0.152 0.000 0.779 28 P CB 0.049 31.733 31.700 -0.028 0.000 0.780 29 Y N -1.353 118.957 120.300 0.017 0.000 2.482 29 Y HA 0.368 4.918 4.550 0.000 0.000 0.270 29 Y C 1.199 177.118 175.900 0.033 0.000 1.152 29 Y CA -1.092 57.022 58.100 0.024 0.000 1.292 29 Y CB -1.332 37.139 38.460 0.018 0.000 1.070 29 Y HN -0.133 nan 8.280 nan 0.000 0.528 30 Q N 2.710 122.404 119.800 -0.175 0.000 2.313 30 Q HA 0.431 4.771 4.340 0.000 0.000 0.266 30 Q C -0.436 175.629 176.000 0.108 0.000 0.989 30 Q CA -0.391 55.394 55.803 -0.030 0.000 0.890 30 Q CB 1.255 29.870 28.738 -0.206 0.000 1.200 30 Q HN 0.343 nan 8.270 nan 0.000 0.396 31 V N 0.588 120.604 119.914 0.170 0.000 3.074 31 V HA 0.851 4.971 4.120 0.000 0.000 0.314 31 V C -0.771 175.454 176.094 0.218 0.000 1.117 31 V CA -0.711 61.680 62.300 0.152 0.000 1.014 31 V CB 2.019 33.876 31.823 0.056 0.000 1.057 31 V HN 0.738 nan 8.190 nan 0.000 0.438 32 S N 2.367 118.093 115.700 0.043 0.000 2.473 32 S HA 0.709 5.179 4.470 0.000 0.000 0.307 32 S C -0.744 173.747 174.600 -0.182 0.000 1.094 32 S CA -0.747 57.427 58.200 -0.044 0.000 1.070 32 S CB 0.704 63.686 63.200 -0.363 0.000 1.019 32 S HN 0.799 nan 8.310 nan 0.000 0.480 33 L N 5.202 126.207 121.223 -0.363 0.000 2.275 33 L HA 0.540 4.880 4.340 0.000 0.000 0.288 33 L C 0.531 177.046 176.870 -0.593 0.000 1.046 33 L CA -0.658 53.864 54.840 -0.530 0.000 0.805 33 L CB 0.969 42.522 42.059 -0.844 0.000 1.193 33 L HN 0.673 nan 8.230 nan 0.000 0.426 38 G N 0.780 109.502 108.800 -0.131 0.000 2.901 38 G HA2 0.034 3.995 3.960 0.000 0.000 0.194 38 G HA3 0.034 3.995 3.960 0.000 0.000 0.194 38 G C -0.457 174.510 174.900 0.112 0.000 1.020 38 G CA 0.360 45.449 45.100 -0.018 0.000 0.787 38 G HN 1.237 nan 8.290 nan 0.000 0.477 39 Y N -0.950 119.398 120.300 0.081 0.000 2.656 39 Y HA 0.773 5.323 4.550 0.000 0.000 0.334 39 Y C -0.474 175.510 175.900 0.140 0.000 1.179 39 Y CA -1.640 56.513 58.100 0.089 0.000 1.050 39 Y CB 0.239 38.745 38.460 0.078 0.000 1.308 39 Y HN 0.335 nan 8.280 nan 0.000 0.456 40 H N 2.117 121.311 119.070 0.206 0.000 2.848 40 H HA 0.290 4.847 4.556 0.000 0.000 0.317 40 H C -0.158 175.323 175.328 0.256 0.000 1.046 40 H CA 0.325 56.400 56.048 0.044 0.000 1.470 40 H CB 0.494 30.187 29.762 -0.115 0.000 1.483 40 H HN 0.674 nan 8.280 nan 0.000 0.548 41 F N 1.180 120.813 119.950 -0.527 0.000 2.831 41 F HA 0.441 4.968 4.527 0.000 0.000 0.334 41 F C -0.551 175.048 175.800 -0.335 0.000 1.071 41 F CA -0.708 57.137 58.000 -0.258 0.000 1.172 41 F CB 0.013 38.923 39.000 -0.149 0.000 1.054 41 F HN 0.466 nan 8.300 nan 0.000 0.572 42 c N 0.462 118.361 118.600 -1.169 0.000 3.312 42 c HA 0.779 5.349 4.570 0.000 0.000 0.332 42 c C 0.580 174.406 174.090 -0.439 0.000 1.340 42 c CA -0.491 55.453 56.329 -0.642 0.000 1.265 42 c CB 1.193 43.346 42.510 -0.595 0.000 1.563 42 c HN 0.700 nan 8.230 nan 0.000 0.471 43 G N -0.214 108.535 108.800 -0.084 0.000 2.705 43 G HA2 0.867 4.827 3.960 0.000 0.000 0.299 43 G HA3 0.867 4.827 3.960 0.000 0.000 0.299 43 G C -0.345 174.557 174.900 0.005 0.000 1.315 43 G CA 0.107 45.262 45.100 0.091 0.000 1.045 43 G HN 1.487 nan 8.290 nan 0.000 0.517 44 G N -1.924 106.918 108.800 0.070 0.000 2.495 44 G HA2 0.522 4.482 3.960 0.000 0.000 0.294 44 G HA3 0.522 4.482 3.960 0.000 0.000 0.294 44 G C -1.446 173.522 174.900 0.112 0.000 1.397 44 G CA -0.256 44.878 45.100 0.057 0.000 0.790 44 G HN 0.909 nan 8.290 nan 0.000 0.486 45 S N -0.771 114.999 115.700 0.116 0.000 2.538 45 S HA 0.548 5.018 4.470 0.000 0.000 0.288 45 S C -0.909 173.774 174.600 0.138 0.000 1.108 45 S CA -0.500 57.799 58.200 0.164 0.000 0.971 45 S CB 1.751 65.035 63.200 0.140 0.000 1.041 45 S HN 0.803 nan 8.310 nan 0.000 0.483 46 L N 4.876 126.197 121.223 0.162 0.000 2.315 46 L HA 0.464 4.804 4.340 0.000 0.000 0.283 46 L C 0.562 177.501 176.870 0.114 0.000 1.089 46 L CA 0.160 55.080 54.840 0.134 0.000 0.833 46 L CB 0.060 42.196 42.059 0.128 0.000 1.170 46 L HN 0.816 nan 8.230 nan 0.000 0.442 47 I N 1.205 121.840 120.570 0.107 0.000 3.941 47 I HA 0.412 4.583 4.170 0.000 0.000 0.321 47 I C -0.063 176.094 176.117 0.066 0.000 1.284 47 I CA -0.180 61.159 61.300 0.065 0.000 1.226 47 I CB -0.133 37.892 38.000 0.040 0.000 1.045 47 I HN 0.690 nan 8.210 nan 0.000 0.420 48 N N -0.119 118.648 118.700 0.112 0.000 3.116 48 N HA 0.045 4.785 4.740 0.000 0.000 0.244 48 N C -0.068 175.519 175.510 0.129 0.000 1.485 48 N CA -0.125 52.990 53.050 0.108 0.000 0.884 48 N CB 0.307 38.857 38.487 0.105 0.000 1.415 48 N HN -0.007 nan 8.380 nan 0.000 0.524 49 D N -1.307 119.156 120.400 0.106 0.000 2.384 49 D HA -0.164 4.476 4.640 0.000 0.000 0.222 49 D C 0.549 176.894 176.300 0.074 0.000 0.976 49 D CA 1.279 55.328 54.000 0.083 0.000 0.915 49 D CB 0.149 40.986 40.800 0.060 0.000 0.896 49 D HN 0.720 nan 8.370 nan 0.000 0.523 50 Q N -1.783 118.091 119.800 0.123 0.000 2.103 50 Q HA 0.216 4.556 4.340 0.000 0.000 0.219 50 Q C -1.215 174.697 176.000 -0.147 0.000 0.784 50 Q CA -0.507 55.291 55.803 -0.009 0.000 1.014 50 Q CB 0.583 29.301 28.738 -0.033 0.000 1.183 50 Q HN 0.134 nan 8.270 nan 0.000 0.469 51 W N -0.228 121.070 121.300 -0.005 0.000 2.915 51 W HA 0.641 5.301 4.660 0.000 0.000 0.337 51 W C -1.026 175.494 176.519 0.002 0.000 1.102 51 W CA -0.682 56.658 57.345 -0.009 0.000 1.224 51 W CB 1.693 31.138 29.460 -0.025 0.000 1.416 51 W HN -0.302 nan 8.180 nan 0.000 0.503 52 V N 3.144 123.207 119.914 0.247 0.000 2.735 52 V HA 0.610 4.730 4.120 0.000 0.000 0.310 52 V C -0.957 175.239 176.094 0.170 0.000 1.061 52 V CA -1.186 61.208 62.300 0.158 0.000 0.913 52 V CB 1.975 33.845 31.823 0.079 0.000 1.005 52 V HN 0.327 nan 8.190 nan 0.000 0.428 53 V N 3.531 123.522 119.914 0.128 0.000 2.581 53 V HA 0.902 5.022 4.120 0.000 0.000 0.303 53 V C -0.119 176.018 176.094 0.071 0.000 1.041 53 V CA 0.448 62.816 62.300 0.114 0.000 0.907 53 V CB 2.008 33.892 31.823 0.100 0.000 0.994 53 V HN 1.054 nan 8.190 nan 0.000 0.442 54 S N 4.075 119.803 115.700 0.047 0.000 2.843 54 S HA 0.876 5.347 4.470 0.000 0.000 0.301 54 S C -0.600 173.966 174.600 -0.056 0.000 1.206 54 S CA 0.008 58.203 58.200 -0.009 0.000 0.875 54 S CB 1.531 64.710 63.200 -0.035 0.000 1.248 54 S HN 1.547 nan 8.310 nan 0.000 0.555 55 A N 0.535 123.274 122.820 -0.135 0.000 2.304 55 A HA 0.765 5.085 4.320 0.000 0.000 0.301 55 A C 1.121 178.529 177.584 -0.295 0.000 1.132 55 A CA 0.155 52.061 52.037 -0.219 0.000 0.819 55 A CB 0.500 19.312 19.000 -0.313 0.000 1.094 55 A HN 1.358 nan 8.150 nan 0.000 0.492 56 A N 0.877 123.443 122.820 -0.424 0.000 2.015 56 A HA -0.126 4.194 4.320 0.000 0.000 0.219 56 A C 1.678 178.968 177.584 -0.491 0.000 1.163 56 A CA 1.653 53.315 52.037 -0.626 0.000 0.646 56 A CB -0.935 17.241 19.000 -1.373 0.000 0.806 56 A HN 1.060 nan 8.150 nan 0.000 0.448 57 H N -2.371 116.505 119.070 -0.324 0.000 2.563 57 H HA 0.026 4.582 4.556 0.000 0.000 0.272 57 H C 1.046 176.442 175.328 0.113 0.000 1.005 57 H CA 1.073 57.142 56.048 0.034 0.000 1.171 57 H CB -0.572 29.300 29.762 0.183 0.000 1.351 57 H HN 0.386 nan 8.280 nan 0.000 0.602 58 c N 1.179 119.688 118.600 -0.152 0.000 2.673 58 c HA 0.090 4.660 4.570 0.000 0.000 0.274 58 c C 0.750 174.952 174.090 0.187 0.000 1.276 58 c CA -0.720 55.640 56.329 0.052 0.000 1.701 58 c CB -2.268 40.197 42.510 -0.075 0.000 1.836 58 c HN 0.568 nan 8.230 nan 0.000 0.596 59 Y N 2.983 123.299 120.300 0.028 0.000 2.712 59 Y HA 0.265 4.816 4.550 0.000 0.000 0.333 59 Y C 0.345 176.249 175.900 0.006 0.000 1.225 59 Y CA 0.937 59.055 58.100 0.030 0.000 1.499 59 Y CB 0.131 38.600 38.460 0.016 0.000 1.288 59 Y HN 0.222 nan 8.280 nan 0.000 0.575 60 K N 2.898 122.666 120.400 -1.054 0.000 2.546 60 K HA 0.163 4.483 4.320 0.000 0.000 0.264 60 K C 0.456 176.454 176.600 -1.003 0.000 0.937 60 K CA -0.054 55.705 56.287 -0.880 0.000 0.833 60 K CB 2.078 34.238 32.500 -0.566 0.000 1.378 60 K HN 0.670 nan 8.250 nan 0.000 0.432 61 S N 1.274 116.609 115.700 -0.609 0.000 2.402 61 S HA -0.058 4.412 4.470 0.000 0.000 0.229 61 S C 0.663 175.146 174.600 -0.195 0.000 1.021 61 S CA 0.674 58.699 58.200 -0.292 0.000 0.974 61 S CB 0.048 63.197 63.200 -0.086 0.000 0.800 61 S HN 0.488 nan 8.310 nan 0.000 0.484 62 R N 0.279 120.659 120.500 -0.200 0.000 2.476 62 R HA 0.695 5.035 4.340 0.000 0.000 0.305 62 R C -1.480 174.750 176.300 -0.116 0.000 0.965 62 R CA -0.342 55.682 56.100 -0.127 0.000 0.867 62 R CB 1.515 31.756 30.300 -0.098 0.000 1.176 62 R HN 0.313 nan 8.270 nan 0.000 0.447 63 I N 2.183 122.713 120.570 -0.066 0.000 2.569 63 I HA 0.268 4.438 4.170 0.000 0.000 0.290 63 I C -0.293 175.817 176.117 -0.012 0.000 1.088 63 I CA -0.698 60.599 61.300 -0.006 0.000 1.047 63 I CB 2.397 40.408 38.000 0.019 0.000 1.237 63 I HN 0.502 nan 8.210 nan 0.000 0.421 67 R N 3.770 124.144 120.500 -0.210 0.000 2.360 67 R HA 0.803 5.143 4.340 0.000 0.000 0.318 67 R C -1.317 174.841 176.300 -0.236 0.000 0.950 67 R CA -0.584 55.294 56.100 -0.370 0.000 0.837 67 R CB 1.674 31.653 30.300 -0.536 0.000 1.165 67 R HN 0.526 nan 8.270 nan 0.000 0.458 68 L N 0.559 121.666 121.223 -0.195 0.000 2.334 68 L HA 0.582 4.922 4.340 0.000 0.000 0.270 68 L C 1.287 178.118 176.870 -0.065 0.000 1.018 68 L CA -0.178 54.616 54.840 -0.076 0.000 0.811 68 L CB 1.635 43.676 42.059 -0.030 0.000 1.271 68 L HN 0.822 nan 8.230 nan 0.000 0.443 69 G N -0.387 108.413 108.800 0.000 0.000 2.160 69 G HA2 -0.197 3.763 3.960 0.000 0.000 0.251 69 G HA3 -0.197 3.763 3.960 0.000 0.000 0.251 69 G C 0.145 175.074 174.900 0.048 0.000 1.008 69 G CA -0.229 44.883 45.100 0.020 0.000 0.724 69 G HN 0.496 nan 8.290 nan 0.000 0.514 70 E N -1.227 119.027 120.200 0.089 0.000 2.319 70 E HA 0.543 4.893 4.350 0.000 0.000 0.268 70 E C 0.758 177.582 176.600 0.373 0.000 1.050 70 E CA -0.367 56.127 56.400 0.156 0.000 0.878 70 E CB 1.607 31.324 29.700 0.029 0.000 1.066 70 E HN 0.462 nan 8.360 nan 0.000 0.406 71 H N 0.994 120.203 119.070 0.233 0.000 1.920 71 H HA 0.120 4.676 4.556 0.000 0.000 0.186 71 H C -0.194 175.339 175.328 0.342 0.000 0.924 71 H CA 0.103 56.295 56.048 0.240 0.000 1.039 71 H CB 0.465 30.287 29.762 0.099 0.000 1.126 71 H HN 0.301 nan 8.280 nan 0.000 0.379 72 N N 1.803 120.575 118.700 0.121 0.000 2.485 72 N HA 0.086 4.826 4.740 0.000 0.000 0.243 72 N C 0.964 176.456 175.510 -0.030 0.000 0.987 72 N CA -0.129 52.938 53.050 0.029 0.000 0.940 72 N CB 0.414 38.926 38.487 0.041 0.000 1.122 72 N HN 0.614 nan 8.380 nan 0.000 0.509 73 I N -0.006 120.453 120.570 -0.186 0.000 3.334 73 I HA 0.061 4.231 4.170 0.000 0.000 0.282 73 I C 0.230 176.245 176.117 -0.170 0.000 1.313 73 I CA 0.540 61.632 61.300 -0.346 0.000 1.396 73 I CB -0.073 37.463 38.000 -0.773 0.000 1.054 73 I HN 0.156 nan 8.210 nan 0.000 0.495 74 N N 0.869 119.517 118.700 -0.087 0.000 2.236 74 N HA 0.237 4.977 4.740 0.000 0.000 0.196 74 N C -0.178 175.334 175.510 0.003 0.000 1.114 74 N CA 0.301 53.332 53.050 -0.032 0.000 0.859 74 N CB 1.553 40.027 38.487 -0.022 0.000 0.982 74 N HN 0.206 nan 8.380 nan 0.000 0.493 75 V N 1.498 121.420 119.914 0.013 0.000 2.709 75 V HA 0.290 4.410 4.120 0.000 0.000 0.308 75 V C -0.501 175.628 176.094 0.059 0.000 1.062 75 V CA -1.039 61.283 62.300 0.037 0.000 0.901 75 V CB 2.811 34.658 31.823 0.040 0.000 1.003 75 V HN -0.076 nan 8.190 nan 0.000 0.425 76 L N 3.818 125.084 121.223 0.071 0.000 2.407 76 L HA 0.335 4.675 4.340 0.000 0.000 0.282 76 L C 1.082 177.999 176.870 0.080 0.000 1.110 76 L CA 0.869 55.769 54.840 0.099 0.000 0.863 76 L CB 0.379 42.487 42.059 0.082 0.000 1.207 76 L HN 0.748 nan 8.230 nan 0.000 0.454 77 E N 3.007 123.260 120.200 0.088 0.000 2.318 77 E HA 0.216 4.566 4.350 0.000 0.000 0.193 77 E C 1.386 178.027 176.600 0.068 0.000 0.998 77 E CA 0.662 57.108 56.400 0.076 0.000 0.859 77 E CB 0.227 29.978 29.700 0.086 0.000 0.812 77 E HN 1.011 nan 8.360 nan 0.000 0.492 78 G N 1.083 109.930 108.800 0.080 0.000 2.307 78 G HA2 -0.252 3.708 3.960 0.000 0.000 0.210 78 G HA3 -0.252 3.708 3.960 0.000 0.000 0.210 78 G C 0.694 175.636 174.900 0.069 0.000 1.005 78 G CA 0.130 45.270 45.100 0.067 0.000 0.634 78 G HN 0.268 nan 8.290 nan 0.000 0.496 79 N N 1.050 119.791 118.700 0.067 0.000 2.230 79 N HA 0.373 5.113 4.740 0.000 0.000 0.202 79 N C 0.048 175.594 175.510 0.060 0.000 1.119 79 N CA 0.013 53.096 53.050 0.056 0.000 0.851 79 N CB 0.551 39.062 38.487 0.040 0.000 0.990 79 N HN 0.495 nan 8.380 nan 0.000 0.497 80 E N 1.008 121.260 120.200 0.086 0.000 2.373 80 E HA 0.206 4.557 4.350 0.000 0.000 0.263 80 E C -0.316 176.352 176.600 0.113 0.000 1.073 80 E CA 0.148 56.572 56.400 0.039 0.000 0.894 80 E CB 0.769 30.469 29.700 -0.000 0.000 1.008 80 E HN 0.120 nan 8.360 nan 0.000 0.420 81 Q N 1.492 121.289 119.800 -0.004 0.000 2.321 81 Q HA 0.402 4.742 4.340 0.000 0.000 0.270 81 Q C -1.340 174.666 176.000 0.010 0.000 1.032 81 Q CA -0.636 55.232 55.803 0.108 0.000 0.784 81 Q CB 1.314 30.083 28.738 0.051 0.000 1.264 81 Q HN 0.389 nan 8.270 nan 0.000 0.448 82 F N 1.707 121.647 119.950 -0.016 0.000 2.411 82 F HA 0.547 5.074 4.527 0.000 0.000 0.352 82 F C -0.219 175.565 175.800 -0.027 0.000 1.123 82 F CA -0.885 57.100 58.000 -0.025 0.000 1.044 82 F CB 1.364 40.348 39.000 -0.027 0.000 1.135 82 F HN 0.122 nan 8.300 nan 0.000 0.461 83 V N 3.174 123.147 119.914 0.099 0.000 2.686 83 V HA 0.376 4.496 4.120 0.000 0.000 0.306 83 V C -0.465 175.635 176.094 0.010 0.000 1.065 83 V CA -1.179 61.147 62.300 0.043 0.000 0.894 83 V CB 1.957 33.784 31.823 0.007 0.000 1.004 83 V HN 0.573 nan 8.190 nan 0.000 0.424 84 N N 2.228 120.928 118.700 -0.001 0.000 2.525 84 N HA 0.536 5.276 4.740 0.000 0.000 0.271 84 N C 0.160 175.639 175.510 -0.051 0.000 1.194 84 N CA -0.106 52.932 53.050 -0.020 0.000 0.964 84 N CB 1.752 40.227 38.487 -0.019 0.000 1.126 84 N HN 0.950 nan 8.380 nan 0.000 0.452 85 A N 0.662 123.448 122.820 -0.057 0.000 2.409 85 A HA 0.492 4.812 4.320 0.000 0.000 0.262 85 A C 0.911 178.443 177.584 -0.087 0.000 1.113 85 A CA -0.028 51.960 52.037 -0.082 0.000 0.790 85 A CB 0.189 19.151 19.000 -0.063 0.000 1.046 85 A HN 0.759 nan 8.150 nan 0.000 0.496 86 A N 2.719 125.463 122.820 -0.128 0.000 1.973 86 A HA 0.302 4.622 4.320 0.000 0.000 0.210 86 A C 0.921 178.445 177.584 -0.100 0.000 1.200 86 A CA 0.837 52.805 52.037 -0.114 0.000 0.707 86 A CB 0.197 19.109 19.000 -0.146 0.000 0.862 86 A HN 0.684 nan 8.150 nan 0.000 0.461 87 K N -0.156 120.161 120.400 -0.138 0.000 2.482 87 K HA 0.644 4.964 4.320 0.000 0.000 0.251 87 K C -1.856 174.725 176.600 -0.031 0.000 0.936 87 K CA -0.255 55.987 56.287 -0.076 0.000 0.791 87 K CB 2.202 34.641 32.500 -0.101 0.000 1.213 87 K HN 0.204 nan 8.250 nan 0.000 0.428 88 I N 4.726 125.337 120.570 0.069 0.000 2.410 88 I HA 0.398 4.568 4.170 0.000 0.000 0.286 88 I C -0.677 175.557 176.117 0.194 0.000 1.009 88 I CA -0.684 60.701 61.300 0.143 0.000 1.111 88 I CB 1.297 39.412 38.000 0.192 0.000 1.262 88 I HN 0.402 nan 8.210 nan 0.000 0.443 89 I N 6.889 127.591 120.570 0.221 0.000 2.420 89 I HA 0.318 4.488 4.170 0.000 0.000 0.282 89 I C -0.161 176.133 176.117 0.295 0.000 1.019 89 I CA -0.647 60.798 61.300 0.243 0.000 1.130 89 I CB 1.079 39.234 38.000 0.258 0.000 1.262 89 I HN 0.441 nan 8.210 nan 0.000 0.454 90 K N 3.836 124.359 120.400 0.205 0.000 2.154 90 K HA 0.279 4.599 4.320 0.000 0.000 0.264 90 K C 0.170 176.877 176.600 0.178 0.000 1.008 90 K CA -0.806 55.568 56.287 0.144 0.000 0.937 90 K CB 0.806 33.313 32.500 0.012 0.000 1.002 90 K HN 0.480 nan 8.250 nan 0.000 0.469 91 H N 3.979 122.985 119.070 -0.107 0.000 3.034 91 H HA -0.017 4.539 4.556 0.000 0.000 0.324 91 H C -1.604 173.663 175.328 -0.102 0.000 1.015 91 H CA -1.011 54.785 56.048 -0.419 0.000 1.429 91 H CB 1.018 30.390 29.762 -0.650 0.000 1.429 91 H HN 0.387 nan 8.280 nan 0.000 0.585 92 P HA -0.105 nan 4.420 nan 0.000 0.223 92 P C 0.022 177.372 177.300 0.083 0.000 1.144 92 P CA 1.303 64.370 63.100 -0.056 0.000 0.783 92 P CB 0.245 31.891 31.700 -0.090 0.000 0.771 93 N N -1.489 117.388 118.700 0.295 0.000 2.238 93 N HA 0.090 4.830 4.740 0.000 0.000 0.222 93 N C -0.190 175.435 175.510 0.191 0.000 1.133 93 N CA -0.614 52.576 53.050 0.234 0.000 0.854 93 N CB -0.132 38.490 38.487 0.225 0.000 1.041 93 N HN 0.007 nan 8.380 nan 0.000 0.510 94 F N 2.439 122.426 119.950 0.062 0.000 2.578 94 F HA 0.053 4.581 4.527 0.000 0.000 0.376 94 F C 0.281 176.071 175.800 -0.017 0.000 1.085 94 F CA -0.450 57.546 58.000 -0.007 0.000 1.260 94 F CB 0.437 39.437 39.000 -0.001 0.000 1.095 94 F HN -0.006 nan 8.300 nan 0.000 0.573 95 D N 6.498 126.475 120.400 -0.706 0.000 2.425 95 D HA 0.217 4.857 4.640 0.000 0.000 0.240 95 D C 0.701 176.352 176.300 -1.083 0.000 1.080 95 D CA -0.420 53.166 54.000 -0.690 0.000 0.836 95 D CB 1.085 41.687 40.800 -0.329 0.000 1.125 95 D HN 0.731 nan 8.370 nan 0.000 0.525 96 R N 2.853 122.766 120.500 -0.978 0.000 2.189 96 R HA -0.105 4.235 4.340 0.000 0.000 0.223 96 R C 1.763 177.858 176.300 -0.342 0.000 1.092 96 R CA 0.845 56.558 56.100 -0.645 0.000 0.989 96 R CB 0.394 30.512 30.300 -0.303 0.000 0.876 96 R HN 0.308 nan 8.270 nan 0.000 0.457 97 K N 0.771 120.981 120.400 -0.317 0.000 2.141 97 K HA -0.044 4.276 4.320 0.000 0.000 0.202 97 K C 2.070 178.504 176.600 -0.276 0.000 1.045 97 K CA 1.479 57.624 56.287 -0.237 0.000 0.971 97 K CB 0.188 32.579 32.500 -0.181 0.000 0.795 97 K HN 0.140 nan 8.250 nan 0.000 0.459 98 T N -1.324 113.064 114.554 -0.277 0.000 3.054 98 T HA 0.103 4.453 4.350 0.000 0.000 0.259 98 T C 1.045 175.551 174.700 -0.324 0.000 1.092 98 T CA 0.645 62.578 62.100 -0.277 0.000 1.121 98 T CB -0.200 68.562 68.868 -0.176 0.000 0.912 98 T HN 0.342 nan 8.240 nan 0.000 0.489 99 L N -0.223 120.836 121.223 -0.274 0.000 4.560 99 L HA -0.156 4.184 4.340 0.000 0.000 0.415 99 L C 0.150 177.069 176.870 0.082 0.000 1.123 99 L CA 0.145 54.938 54.840 -0.079 0.000 0.991 99 L CB -2.525 39.387 42.059 -0.244 0.000 2.127 99 L HN 0.365 nan 8.230 nan 0.000 0.765 100 N N 1.665 120.363 118.700 -0.002 0.000 2.492 100 N HA 0.180 4.920 4.740 0.000 0.000 0.262 100 N C 0.637 176.211 175.510 0.107 0.000 1.202 100 N CA 1.055 54.136 53.050 0.052 0.000 0.926 100 N CB 0.219 38.703 38.487 -0.005 0.000 1.078 100 N HN 0.291 nan 8.380 nan 0.000 0.454 101 N N 0.158 118.905 118.700 0.078 0.000 2.758 101 N HA -0.219 4.521 4.740 0.000 0.000 0.248 101 N C -1.511 173.979 175.510 -0.033 0.000 1.076 101 N CA 0.466 53.462 53.050 -0.090 0.000 0.696 101 N CB -0.994 37.332 38.487 -0.267 0.000 0.979 101 N HN 0.581 nan 8.380 nan 0.000 0.550 102 D N 1.234 121.670 120.400 0.061 0.000 2.545 102 D HA 0.368 5.008 4.640 0.000 0.000 0.227 102 D C -0.376 175.795 176.300 -0.214 0.000 1.150 102 D CA 0.264 54.261 54.000 -0.005 0.000 1.046 102 D CB -0.009 40.922 40.800 0.218 0.000 1.098 102 D HN 0.473 nan 8.370 nan 0.000 0.502 103 I N 2.166 122.538 120.570 -0.331 0.000 2.827 103 I HA 0.443 4.613 4.170 0.000 0.000 0.298 103 I C -1.778 174.262 176.117 -0.128 0.000 1.235 103 I CA -0.892 60.248 61.300 -0.266 0.000 1.021 103 I CB 1.783 39.505 38.000 -0.464 0.000 1.259 103 I HN 0.201 nan 8.210 nan 0.000 0.427 104 M N 7.443 127.059 119.600 0.027 0.000 2.465 104 M HA 0.543 5.023 4.480 0.000 0.000 0.284 104 M C -2.363 174.075 176.300 0.230 0.000 1.212 104 M CA -0.603 54.793 55.300 0.159 0.000 0.910 104 M CB 2.283 34.910 32.600 0.046 0.000 1.725 104 M HN 0.523 nan 8.290 nan 0.000 0.477 105 L N 4.480 125.886 121.223 0.305 0.000 2.334 105 L HA 0.668 5.008 4.340 0.000 0.000 0.276 105 L C -1.121 175.928 176.870 0.298 0.000 1.014 105 L CA -0.768 54.258 54.840 0.310 0.000 0.815 105 L CB 2.147 44.379 42.059 0.288 0.000 1.268 105 L HN 0.685 nan 8.230 nan 0.000 0.428 106 I N 2.982 123.701 120.570 0.249 0.000 2.447 106 I HA 0.325 4.495 4.170 0.000 0.000 0.287 106 I C -0.382 175.629 176.117 -0.176 0.000 1.023 106 I CA -0.570 60.759 61.300 0.048 0.000 1.083 106 I CB 2.023 40.033 38.000 0.017 0.000 1.245 106 I HN 0.495 nan 8.210 nan 0.000 0.434 107 K N 7.188 127.246 120.400 -0.571 0.000 2.183 107 K HA 0.581 4.901 4.320 0.000 0.000 0.274 107 K C -0.841 175.437 176.600 -0.538 0.000 1.009 107 K CA -0.558 55.059 56.287 -1.116 0.000 0.888 107 K CB 1.066 32.621 32.500 -1.575 0.000 1.078 107 K HN 0.554 nan 8.250 nan 0.000 0.459 108 L N 2.552 123.517 121.223 -0.430 0.000 2.453 108 L HA 0.104 4.444 4.340 0.000 0.000 0.261 108 L C 1.604 178.354 176.870 -0.199 0.000 1.179 108 L CA -0.351 54.351 54.840 -0.229 0.000 0.813 108 L CB 1.269 43.240 42.059 -0.146 0.000 1.110 108 L HN 0.787 nan 8.230 nan 0.000 0.466 109 S N -0.147 115.479 115.700 -0.124 0.000 2.382 109 S HA -0.087 4.383 4.470 0.000 0.000 0.228 109 S C 0.566 175.119 174.600 -0.079 0.000 1.027 109 S CA 1.269 59.413 58.200 -0.093 0.000 0.991 109 S CB -0.065 63.100 63.200 -0.058 0.000 0.823 109 S HN 0.839 nan 8.310 nan 0.000 0.469 110 S N -0.343 115.317 115.700 -0.068 0.000 2.579 110 S HA 0.618 5.088 4.470 0.000 0.000 0.272 110 S C -3.482 171.094 174.600 -0.040 0.000 1.141 110 S CA -1.745 56.427 58.200 -0.046 0.000 0.843 110 S CB 1.499 64.684 63.200 -0.024 0.000 1.122 110 S HN -0.148 nan 8.310 nan 0.000 0.468 111 P HA 0.303 nan 4.420 nan 0.000 0.269 111 P C 0.039 177.342 177.300 0.004 0.000 1.209 111 P CA -0.512 62.585 63.100 -0.006 0.000 0.776 111 P CB 0.360 32.066 31.700 0.010 0.000 0.876 112 V N -0.307 119.615 119.914 0.013 0.000 2.997 112 V HA 0.442 4.562 4.120 0.000 0.000 0.311 112 V C 0.051 176.160 176.094 0.026 0.000 1.066 112 V CA -0.826 61.486 62.300 0.020 0.000 1.039 112 V CB 0.672 32.509 31.823 0.023 0.000 1.081 112 V HN 0.276 nan 8.190 nan 0.000 0.467 113 K N 2.647 123.063 120.400 0.028 0.000 2.262 113 K HA 0.531 4.851 4.320 0.000 0.000 0.282 113 K C -0.868 175.750 176.600 0.030 0.000 1.066 113 K CA -0.201 56.102 56.287 0.027 0.000 0.901 113 K CB 0.967 33.483 32.500 0.027 0.000 1.089 113 K HN 0.560 nan 8.250 nan 0.000 0.476 114 L N 4.106 125.347 121.223 0.031 0.000 2.349 114 L HA 0.223 4.563 4.340 0.000 0.000 0.275 114 L C 0.256 177.143 176.870 0.029 0.000 1.115 114 L CA -0.192 54.669 54.840 0.034 0.000 0.820 114 L CB 0.336 42.417 42.059 0.037 0.000 1.135 114 L HN 0.837 nan 8.230 nan 0.000 0.445 115 N N 1.532 120.249 118.700 0.029 0.000 3.522 115 N HA 0.421 5.161 4.740 0.000 0.000 0.328 115 N C 0.165 175.689 175.510 0.023 0.000 1.623 115 N CA -0.244 52.820 53.050 0.024 0.000 0.812 115 N CB 0.623 39.123 38.487 0.022 0.000 2.008 115 N HN 0.285 nan 8.380 nan 0.000 0.601 116 A N -0.677 122.153 122.820 0.017 0.000 2.015 116 A HA -0.010 4.310 4.320 0.000 0.000 0.219 116 A C 1.578 179.167 177.584 0.008 0.000 1.163 116 A CA 0.903 52.948 52.037 0.013 0.000 0.646 116 A CB -0.569 18.435 19.000 0.007 0.000 0.806 116 A HN 0.527 nan 8.150 nan 0.000 0.448 117 R N -1.116 119.389 120.500 0.008 0.000 2.290 117 R HA 0.204 4.544 4.340 0.000 0.000 0.197 117 R C -0.677 175.628 176.300 0.008 0.000 0.913 117 R CA 0.317 56.418 56.100 0.002 0.000 1.040 117 R CB 0.370 30.674 30.300 0.006 0.000 0.992 117 R HN 0.272 nan 8.270 nan 0.000 0.500 118 V N 1.390 121.316 119.914 0.021 0.000 2.419 118 V HA 0.594 4.714 4.120 0.000 0.000 0.287 118 V C -0.477 175.646 176.094 0.048 0.000 1.017 118 V CA -0.732 61.587 62.300 0.032 0.000 0.844 118 V CB 1.313 33.154 31.823 0.030 0.000 1.011 118 V HN 0.237 nan 8.190 nan 0.000 0.429 119 A N 3.284 126.147 122.820 0.071 0.000 2.532 119 A HA 0.990 5.310 4.320 0.000 0.000 0.290 119 A C -0.042 177.627 177.584 0.141 0.000 1.143 119 A CA -0.307 51.787 52.037 0.095 0.000 0.728 119 A CB 2.045 21.104 19.000 0.098 0.000 1.317 119 A HN 0.792 nan 8.150 nan 0.000 0.414 120 T N -1.852 112.772 114.554 0.116 0.000 2.927 120 T HA 0.635 4.985 4.350 0.000 0.000 0.281 120 T C -0.310 174.432 174.700 0.070 0.000 0.998 120 T CA -0.497 61.666 62.100 0.104 0.000 1.019 120 T CB 1.322 70.228 68.868 0.063 0.000 1.061 120 T HN 1.681 nan 8.240 nan 0.000 0.518 121 V N 0.850 120.750 119.914 -0.024 0.000 2.628 121 V HA 0.770 4.890 4.120 0.000 0.000 0.306 121 V C 0.192 176.207 176.094 -0.131 0.000 1.045 121 V CA -0.844 61.333 62.300 -0.207 0.000 0.905 121 V CB 1.171 32.609 31.823 -0.641 0.000 0.997 121 V HN 1.418 nan 8.190 nan 0.000 0.436 122 A N 6.289 129.035 122.820 -0.123 0.000 2.425 122 A HA 0.596 4.916 4.320 0.000 0.000 0.249 122 A C -0.146 177.391 177.584 -0.078 0.000 1.084 122 A CA -0.322 51.669 52.037 -0.078 0.000 0.781 122 A CB 0.101 19.065 19.000 -0.060 0.000 1.019 122 A HN 0.922 nan 8.150 nan 0.000 0.490 123 L N 2.895 124.090 121.223 -0.047 0.000 2.453 123 L HA 0.302 4.642 4.340 0.000 0.000 0.261 123 L C -1.712 175.143 176.870 -0.025 0.000 1.179 123 L CA -1.788 53.035 54.840 -0.028 0.000 0.813 123 L CB 0.758 42.809 42.059 -0.013 0.000 1.110 123 L HN 0.512 nan 8.230 nan 0.000 0.466 124 P HA 0.059 nan 4.420 nan 0.000 0.268 124 P C -0.601 176.694 177.300 -0.009 0.000 1.205 124 P CA -0.089 63.004 63.100 -0.012 0.000 0.771 124 P CB 0.885 32.584 31.700 -0.001 0.000 0.858 128 c N 2.551 121.144 118.600 -0.012 0.000 2.576 128 c HA 0.772 5.342 4.570 0.000 0.000 0.401 128 c C 1.396 175.475 174.090 -0.019 0.000 1.314 128 c CA 0.196 56.517 56.329 -0.013 0.000 1.855 128 c CB -0.776 41.725 42.510 -0.014 0.000 2.537 128 c HN 1.029 nan 8.230 nan 0.000 0.578 129 A N 6.928 129.734 122.820 -0.024 0.000 2.440 129 A HA 0.576 4.896 4.320 0.000 0.000 0.251 129 A C -1.372 176.193 177.584 -0.031 0.000 1.089 129 A CA -0.639 51.380 52.037 -0.030 0.000 0.779 129 A CB -0.157 18.820 19.000 -0.039 0.000 1.022 129 A HN 0.784 nan 8.150 nan 0.000 0.492 133 G N 0.310 109.079 108.800 -0.052 0.000 2.213 133 G HA2 -0.081 3.879 3.960 0.000 0.000 0.236 133 G HA3 -0.081 3.879 3.960 0.000 0.000 0.236 133 G C 0.482 175.355 174.900 -0.045 0.000 0.991 133 G CA 0.553 45.627 45.100 -0.044 0.000 0.629 133 G HN 1.726 nan 8.290 nan 0.000 0.517 134 T N 1.663 116.186 114.554 -0.051 0.000 2.853 134 T HA 0.429 4.779 4.350 0.000 0.000 0.298 134 T C 0.365 175.029 174.700 -0.060 0.000 0.978 134 T CA 0.527 62.598 62.100 -0.048 0.000 1.152 134 T CB 1.504 70.342 68.868 -0.050 0.000 0.914 134 T HN 0.503 nan 8.240 nan 0.000 0.539 135 Q N 2.073 121.848 119.800 -0.042 0.000 2.304 135 Q HA 0.376 4.716 4.340 0.000 0.000 0.260 135 Q C -0.945 175.030 176.000 -0.043 0.000 0.965 135 Q CA -0.098 55.683 55.803 -0.038 0.000 0.898 135 Q CB 0.260 28.994 28.738 -0.006 0.000 1.196 135 Q HN 0.812 nan 8.270 nan 0.000 0.402 136 c N 2.735 121.300 118.600 -0.060 0.000 3.044 136 c HA 0.712 5.282 4.570 0.000 0.000 0.315 136 c C -1.196 172.874 174.090 -0.034 0.000 1.320 136 c CA -1.038 55.254 56.329 -0.063 0.000 1.582 136 c CB 1.227 43.664 42.510 -0.122 0.000 2.039 136 c HN 0.860 nan 8.230 nan 0.000 0.466 137 L N 1.892 123.102 121.223 -0.021 0.000 2.325 137 L HA 0.734 5.074 4.340 0.000 0.000 0.281 137 L C -0.979 175.880 176.870 -0.018 0.000 1.004 137 L CA -0.054 54.789 54.840 0.005 0.000 0.823 137 L CB 0.502 42.591 42.059 0.050 0.000 1.236 137 L HN 0.589 nan 8.230 nan 0.000 0.415 138 I N 4.284 124.829 120.570 -0.043 0.000 2.377 138 I HA 0.623 4.793 4.170 0.000 0.000 0.293 138 I C -0.125 175.951 176.117 -0.068 0.000 0.987 138 I CA -0.196 61.081 61.300 -0.038 0.000 1.185 138 I CB 1.847 39.831 38.000 -0.027 0.000 1.341 138 I HN 0.734 nan 8.210 nan 0.000 0.455 139 S N 3.442 119.106 115.700 -0.061 0.000 2.570 139 S HA 1.014 5.484 4.470 0.000 0.000 0.286 139 S C -0.466 174.037 174.600 -0.161 0.000 1.099 139 S CA -0.785 57.314 58.200 -0.169 0.000 0.913 139 S CB 2.356 65.419 63.200 -0.229 0.000 1.085 139 S HN 1.101 nan 8.310 nan 0.000 0.480 140 G N -0.231 108.394 108.800 -0.292 0.000 2.338 140 G HA2 0.379 4.339 3.960 0.000 0.000 0.295 140 G HA3 0.379 4.339 3.960 0.000 0.000 0.295 140 G C -0.980 173.730 174.900 -0.316 0.000 1.461 140 G CA -0.821 44.151 45.100 -0.213 0.000 0.817 140 G HN 0.639 nan 8.290 nan 0.000 0.556 141 W N 0.931 122.160 121.300 -0.117 0.000 3.290 141 W HA 0.287 4.947 4.660 -0.000 0.000 0.287 141 W C 1.375 177.834 176.519 -0.100 0.000 1.288 141 W CA 0.202 57.422 57.345 -0.209 0.000 1.725 141 W CB 0.640 29.794 29.460 -0.509 0.000 1.103 141 W HN 0.822 nan 8.180 nan 0.000 0.670 142 G N 1.562 110.460 108.800 0.163 0.000 2.690 142 G HA2 0.149 4.109 3.960 0.000 0.000 0.239 142 G HA3 0.149 4.109 3.960 0.000 0.000 0.239 142 G C -0.005 174.948 174.900 0.088 0.000 1.233 142 G CA 0.502 45.695 45.100 0.155 0.000 0.847 142 G HN 0.167 nan 8.290 nan 0.000 0.588 153 D N 1.046 121.494 120.400 0.081 0.000 2.971 153 D HA 0.082 4.722 4.640 0.000 0.000 0.221 153 D C 0.042 176.429 176.300 0.144 0.000 1.406 153 D CA 0.418 54.446 54.000 0.046 0.000 1.328 153 D CB 0.208 41.017 40.800 0.015 0.000 1.369 153 D HN 0.296 nan 8.370 nan 0.000 0.364 154 L N 1.337 122.604 121.223 0.074 0.000 2.325 154 L HA 0.391 4.731 4.340 0.000 0.000 0.279 154 L C -0.241 176.479 176.870 -0.250 0.000 1.054 154 L CA -1.308 53.459 54.840 -0.123 0.000 0.804 154 L CB 1.952 43.882 42.059 -0.215 0.000 1.200 154 L HN 0.049 nan 8.230 nan 0.000 0.436 155 L N 3.311 124.179 121.223 -0.591 0.000 2.513 155 L HA 0.057 4.397 4.340 0.000 0.000 0.272 155 L C -0.057 176.491 176.870 -0.537 0.000 1.187 155 L CA 0.625 54.861 54.840 -1.006 0.000 0.895 155 L CB 0.154 41.650 42.059 -0.938 0.000 1.147 155 L HN 0.492 nan 8.230 nan 0.000 0.483 156 Q N 4.152 123.646 119.800 -0.510 0.000 2.235 156 Q HA 0.430 4.770 4.340 0.000 0.000 0.256 156 Q C -0.904 174.851 176.000 -0.408 0.000 0.951 156 Q CA -0.348 55.242 55.803 -0.355 0.000 0.890 156 Q CB 1.914 30.510 28.738 -0.236 0.000 1.279 156 Q HN 0.715 nan 8.270 nan 0.000 0.444 157 c N 1.716 119.977 118.600 -0.565 0.000 2.614 157 c HA 0.800 5.370 4.570 0.000 0.000 0.320 157 c C -0.798 172.861 174.090 -0.719 0.000 1.200 157 c CA -0.598 55.325 56.329 -0.677 0.000 1.700 157 c CB 1.596 43.574 42.510 -0.886 0.000 2.275 157 c HN 0.771 nan 8.230 nan 0.000 0.492 158 L N 2.692 123.714 121.223 -0.335 0.000 2.543 158 L HA 0.500 4.840 4.340 0.000 0.000 0.265 158 L C -1.516 175.397 176.870 0.073 0.000 0.945 158 L CA 0.167 54.970 54.840 -0.062 0.000 0.869 158 L CB 1.688 43.755 42.059 0.014 0.000 1.294 158 L HN 0.616 nan 8.230 nan 0.000 0.405 159 D N 4.951 125.483 120.400 0.219 0.000 2.274 159 D HA 0.716 5.356 4.640 0.000 0.000 0.239 159 D C -0.624 175.801 176.300 0.209 0.000 1.104 159 D CA 0.126 54.236 54.000 0.183 0.000 0.840 159 D CB 1.999 42.925 40.800 0.209 0.000 1.100 159 D HN 0.732 nan 8.370 nan 0.000 0.477 160 A N 3.680 126.531 122.820 0.052 0.000 2.594 160 A HA 0.679 4.999 4.320 0.000 0.000 0.295 160 A C -2.915 174.540 177.584 -0.215 0.000 1.071 160 A CA -1.264 50.696 52.037 -0.129 0.000 0.685 160 A CB 2.474 21.304 19.000 -0.283 0.000 1.285 160 A HN 0.246 nan 8.150 nan 0.000 0.405 161 P HA 0.501 nan 4.420 nan 0.000 0.287 161 P C -0.711 176.447 177.300 -0.236 0.000 1.270 161 P CA -0.441 62.531 63.100 -0.213 0.000 0.844 161 P CB 0.889 32.492 31.700 -0.162 0.000 1.068 162 L N 2.122 123.243 121.223 -0.170 0.000 2.410 162 L HA 0.228 4.568 4.340 0.000 0.000 0.273 162 L C 0.765 177.562 176.870 -0.123 0.000 1.152 162 L CA -0.282 54.467 54.840 -0.153 0.000 0.855 162 L CB -0.232 41.760 42.059 -0.113 0.000 1.129 162 L HN 0.242 nan 8.230 nan 0.000 0.463 163 L N 4.363 125.520 121.223 -0.110 0.000 2.375 163 L HA 0.461 4.801 4.340 0.000 0.000 0.268 163 L C -2.058 174.783 176.870 -0.047 0.000 1.058 163 L CA -2.050 52.743 54.840 -0.078 0.000 0.803 163 L CB 1.060 43.075 42.059 -0.072 0.000 1.212 163 L HN 0.367 nan 8.230 nan 0.000 0.451 164 P HA 0.039 nan 4.420 nan 0.000 0.268 164 P C -0.054 177.241 177.300 -0.009 0.000 1.205 164 P CA -0.359 62.730 63.100 -0.018 0.000 0.771 164 P CB 0.577 32.270 31.700 -0.012 0.000 0.858 165 Q N 2.175 121.973 119.800 -0.004 0.000 2.112 165 Q HA -0.203 4.137 4.340 0.000 0.000 0.206 165 Q C 2.077 178.086 176.000 0.016 0.000 0.987 165 Q CA 2.345 58.151 55.803 0.006 0.000 0.858 165 Q CB -1.154 27.588 28.738 0.007 0.000 0.905 165 Q HN 0.605 nan 8.270 nan 0.000 0.420 166 A N 1.247 124.075 122.820 0.012 0.000 1.908 166 A HA -0.216 4.104 4.320 0.000 0.000 0.218 166 A C 1.780 179.377 177.584 0.021 0.000 1.181 166 A CA 1.934 53.982 52.037 0.017 0.000 0.627 166 A CB -0.442 18.565 19.000 0.011 0.000 0.818 166 A HN 0.280 nan 8.150 nan 0.000 0.445 167 D N -0.981 119.428 120.400 0.015 0.000 2.123 167 D HA -0.108 4.532 4.640 0.000 0.000 0.200 167 D C 1.984 178.302 176.300 0.030 0.000 0.976 167 D CA 1.221 55.229 54.000 0.014 0.000 0.831 167 D CB -0.738 40.064 40.800 0.004 0.000 0.974 167 D HN 0.443 nan 8.370 nan 0.000 0.469 168 c N 1.106 119.730 118.600 0.039 0.000 2.429 168 c HA -0.115 4.456 4.570 0.000 0.000 0.277 168 c C 2.540 176.707 174.090 0.128 0.000 1.262 168 c CA 0.887 57.264 56.329 0.079 0.000 1.733 168 c CB -0.833 41.698 42.510 0.035 0.000 2.010 168 c HN 0.311 nan 8.230 nan 0.000 0.483 169 E N 0.226 120.477 120.200 0.086 0.000 2.077 169 E HA -0.134 4.216 4.350 0.000 0.000 0.193 169 E C 2.322 178.976 176.600 0.090 0.000 0.989 169 E CA 1.357 57.815 56.400 0.096 0.000 0.800 169 E CB -0.227 29.511 29.700 0.063 0.000 0.746 169 E HN 0.733 nan 8.360 nan 0.000 0.452 170 A N 0.448 123.301 122.820 0.055 0.000 1.969 170 A HA -0.123 4.197 4.320 0.000 0.000 0.218 170 A C 2.243 179.829 177.584 0.003 0.000 1.169 170 A CA 1.342 53.398 52.037 0.031 0.000 0.635 170 A CB -0.182 18.828 19.000 0.016 0.000 0.810 170 A HN 0.095 nan 8.150 nan 0.000 0.445 171 S N -1.914 113.772 115.700 -0.023 0.000 2.414 171 S HA 0.032 4.502 4.470 0.000 0.000 0.227 171 S C -0.129 174.246 174.600 -0.375 0.000 1.022 171 S CA 0.631 58.709 58.200 -0.204 0.000 0.958 171 S CB -0.230 62.816 63.200 -0.258 0.000 0.797 171 S HN 0.616 nan 8.310 nan 0.000 0.493 172 Y N 1.023 121.341 120.300 0.029 0.000 2.658 172 Y HA 0.371 4.921 4.550 0.000 0.000 0.362 172 Y C -2.878 173.092 175.900 0.118 0.000 1.017 172 Y CA -2.932 55.220 58.100 0.087 0.000 1.134 172 Y CB 0.231 38.708 38.460 0.028 0.000 1.144 172 Y HN 0.011 nan 8.280 nan 0.000 0.655 173 P HA 0.017 nan 4.420 nan 0.000 0.258 173 P C 1.063 178.459 177.300 0.159 0.000 1.172 173 P CA 1.603 64.791 63.100 0.147 0.000 0.762 173 P CB 0.556 32.318 31.700 0.104 0.000 0.764 174 G N 3.113 111.989 108.800 0.127 0.000 2.168 174 G HA2 -0.288 3.672 3.960 0.000 0.000 0.263 174 G HA3 -0.288 3.672 3.960 0.000 0.000 0.263 174 G C 0.915 175.886 174.900 0.118 0.000 0.977 174 G CA 0.200 45.363 45.100 0.104 0.000 0.659 174 G HN 0.499 nan 8.290 nan 0.000 0.533 175 K N -0.476 120.033 120.400 0.182 0.000 2.360 175 K HA 0.357 4.677 4.320 0.000 0.000 0.196 175 K C 0.870 177.594 176.600 0.206 0.000 1.049 175 K CA 0.018 56.418 56.287 0.189 0.000 1.049 175 K CB 0.866 33.550 32.500 0.307 0.000 0.881 175 K HN 0.410 nan 8.250 nan 0.000 0.542 176 I N 3.106 123.783 120.570 0.178 0.000 2.331 176 I HA 0.113 4.283 4.170 0.000 0.000 0.292 176 I C 0.899 177.071 176.117 0.092 0.000 0.998 176 I CA -0.294 61.089 61.300 0.139 0.000 1.267 176 I CB 0.799 38.857 38.000 0.097 0.000 1.386 176 I HN 0.006 nan 8.210 nan 0.000 0.476 177 T N 0.899 115.505 114.554 0.087 0.000 2.937 177 T HA 0.291 4.641 4.350 0.000 0.000 0.283 177 T C 0.798 175.524 174.700 0.043 0.000 1.012 177 T CA -0.610 61.523 62.100 0.054 0.000 0.997 177 T CB 1.454 70.350 68.868 0.047 0.000 1.136 177 T HN 0.569 nan 8.240 nan 0.000 0.551 178 D N -0.128 120.285 120.400 0.021 0.000 2.378 178 D HA -0.066 4.574 4.640 0.000 0.000 0.222 178 D C 0.929 177.234 176.300 0.009 0.000 0.980 178 D CA 0.429 54.433 54.000 0.007 0.000 0.907 178 D CB -0.426 40.366 40.800 -0.014 0.000 0.899 178 D HN 0.462 nan 8.370 nan 0.000 0.527 179 N N -0.457 118.265 118.700 0.037 0.000 2.268 179 N HA 0.168 4.908 4.740 0.000 0.000 0.204 179 N C -0.153 175.436 175.510 0.131 0.000 1.124 179 N CA 0.147 53.249 53.050 0.086 0.000 0.838 179 N CB 0.389 38.957 38.487 0.134 0.000 0.994 179 N HN 0.340 nan 8.380 nan 0.000 0.489 180 M N -0.032 119.622 119.600 0.089 0.000 2.591 180 M HA 0.456 4.936 4.480 0.000 0.000 0.306 180 M C -0.928 175.394 176.300 0.035 0.000 1.190 180 M CA -0.871 54.475 55.300 0.076 0.000 0.889 180 M CB 3.468 36.116 32.600 0.079 0.000 1.728 180 M HN -0.317 nan 8.290 nan 0.000 0.458 181 V N 0.940 120.869 119.914 0.025 0.000 2.888 181 V HA 0.518 4.638 4.120 0.000 0.000 0.309 181 V C -1.507 174.595 176.094 0.014 0.000 1.114 181 V CA -0.520 61.785 62.300 0.009 0.000 0.940 181 V CB 2.074 33.902 31.823 0.007 0.000 1.021 181 V HN 1.046 nan 8.190 nan 0.000 0.426 182 c N 5.097 123.685 118.600 -0.019 0.000 2.401 182 c HA 0.749 5.319 4.570 0.000 0.000 0.365 182 c C 0.069 174.137 174.090 -0.037 0.000 1.250 182 c CA -0.409 55.917 56.329 -0.004 0.000 2.131 182 c CB 0.908 43.408 42.510 -0.016 0.000 2.445 182 c HN 0.690 nan 8.230 nan 0.000 0.550 183 V N 4.451 124.350 119.914 -0.025 0.000 2.443 183 V HA 0.301 4.421 4.120 0.000 0.000 0.272 183 V C -0.743 175.240 176.094 -0.184 0.000 1.002 183 V CA -0.243 61.918 62.300 -0.232 0.000 0.840 183 V CB 0.035 31.494 31.823 -0.607 0.000 1.042 183 V HN 0.700 nan 8.190 nan 0.000 0.446 184 F N 3.507 123.472 119.950 0.024 0.000 2.410 184 F HA 0.429 4.956 4.527 0.000 0.000 0.348 184 F C 1.319 177.128 175.800 0.015 0.000 1.106 184 F CA -0.646 57.364 58.000 0.017 0.000 1.163 184 F CB 1.016 40.027 39.000 0.017 0.000 1.129 184 F HN 0.269 nan 8.300 nan 0.000 0.516 185 L N 2.194 123.502 121.223 0.141 0.000 2.376 185 L HA -0.107 4.234 4.340 0.000 0.000 0.219 185 L C 2.236 179.157 176.870 0.086 0.000 1.133 185 L CA 0.748 55.637 54.840 0.081 0.000 0.816 185 L CB -0.418 41.668 42.059 0.045 0.000 0.933 185 L HN 0.693 nan 8.230 nan 0.000 0.449 186 E N 0.861 121.135 120.200 0.124 0.000 2.478 186 E HA 0.092 4.442 4.350 0.000 0.000 0.194 186 E C 0.786 177.433 176.600 0.078 0.000 1.045 186 E CA 0.611 57.060 56.400 0.080 0.000 0.868 186 E CB 0.141 29.878 29.700 0.063 0.000 0.885 186 E HN 0.229 nan 8.360 nan 0.000 0.505 187 G N 2.253 111.132 108.800 0.131 0.000 2.977 187 G HA2 -0.274 3.686 3.960 0.000 0.000 0.686 187 G HA3 -0.274 3.686 3.960 0.000 0.000 0.686 187 G C -0.663 174.284 174.900 0.078 0.000 1.088 187 G CA -0.017 45.155 45.100 0.120 0.000 0.845 187 G HN 0.250 nan 8.290 nan 0.000 0.565 188 K N 0.558 120.994 120.400 0.060 0.000 7.249 188 K HA -0.066 4.254 4.320 0.000 0.000 0.614 188 K C -0.191 176.564 176.600 0.257 0.000 2.577 188 K CA 1.725 58.091 56.287 0.132 0.000 1.968 188 K CB -0.006 32.542 32.500 0.079 0.000 1.936 188 K HN 1.057 nan 8.250 nan 0.000 0.285 189 D N -0.633 119.878 120.400 0.185 0.000 2.755 189 D HA 0.195 4.835 4.640 0.000 0.000 0.277 189 D C -1.223 175.158 176.300 0.135 0.000 1.261 189 D CA 0.005 54.110 54.000 0.175 0.000 0.759 189 D CB 1.271 42.159 40.800 0.147 0.000 1.279 189 D HN 0.380 nan 8.370 nan 0.000 0.420 190 S N -0.410 115.378 115.700 0.146 0.000 2.632 190 S HA 0.774 5.244 4.470 0.000 0.000 0.271 190 S C 0.071 174.723 174.600 0.087 0.000 1.260 190 S CA -0.501 57.770 58.200 0.119 0.000 1.010 190 S CB 1.626 64.920 63.200 0.157 0.000 0.965 190 S HN 0.648 nan 8.310 nan 0.000 0.534 191 c N 0.223 118.876 118.600 0.088 0.000 3.335 191 c HA 0.546 5.116 4.570 0.000 0.000 0.356 191 c C -1.114 173.045 174.090 0.116 0.000 1.570 191 c CA -0.530 55.856 56.329 0.094 0.000 1.271 191 c CB 1.162 43.725 42.510 0.089 0.000 1.873 191 c HN 1.012 nan 8.230 nan 0.000 0.439 192 Q N 0.630 120.505 119.800 0.124 0.000 2.269 192 Q HA 0.407 4.747 4.340 0.000 0.000 0.300 192 Q C 0.906 177.012 176.000 0.178 0.000 1.070 192 Q CA 2.096 57.989 55.803 0.150 0.000 0.957 192 Q CB 0.164 28.984 28.738 0.137 0.000 1.131 192 Q HN 1.387 nan 8.270 nan 0.000 0.377 193 G N 2.538 111.467 108.800 0.214 0.000 2.231 193 G HA2 -0.196 3.764 3.960 0.000 0.000 0.206 193 G HA3 -0.196 3.764 3.960 0.000 0.000 0.206 193 G C 0.450 175.549 174.900 0.331 0.000 0.996 193 G CA 0.094 45.374 45.100 0.300 0.000 0.645 193 G HN 0.605 nan 8.290 nan 0.000 0.498 194 D N 0.823 121.353 120.400 0.216 0.000 2.355 194 D HA 0.231 4.871 4.640 0.000 0.000 0.206 194 D C 1.407 177.790 176.300 0.138 0.000 1.010 194 D CA 0.625 54.731 54.000 0.177 0.000 0.875 194 D CB 0.169 41.047 40.800 0.129 0.000 0.966 194 D HN 0.299 nan 8.370 nan 0.000 0.512 195 S N -0.504 115.276 115.700 0.134 0.000 2.599 195 S HA 0.243 4.713 4.470 0.000 0.000 0.303 195 S C 1.542 176.139 174.600 -0.006 0.000 1.267 195 S CA 1.069 59.328 58.200 0.098 0.000 1.055 195 S CB 0.642 63.955 63.200 0.188 0.000 0.790 195 S HN 0.500 nan 8.310 nan 0.000 0.500 196 G N 2.364 111.150 108.800 -0.024 0.000 2.253 196 G HA2 -0.209 3.751 3.960 0.000 0.000 0.251 196 G HA3 -0.209 3.751 3.960 0.000 0.000 0.251 196 G C 0.478 175.398 174.900 0.033 0.000 0.998 196 G CA 0.110 45.185 45.100 -0.042 0.000 0.621 196 G HN 1.154 nan 8.290 nan 0.000 0.524 197 G N 0.992 109.837 108.800 0.076 0.000 2.667 197 G HA2 0.549 4.509 3.960 0.000 0.000 0.250 197 G HA3 0.549 4.509 3.960 0.000 0.000 0.250 197 G C -1.805 173.170 174.900 0.125 0.000 1.212 197 G CA -0.037 45.127 45.100 0.107 0.000 0.874 197 G HN 0.408 nan 8.290 nan 0.000 0.561 198 P HA 0.363 nan 4.420 nan 0.000 0.284 198 P C -0.870 176.481 177.300 0.084 0.000 1.258 198 P CA -0.498 62.678 63.100 0.127 0.000 0.824 198 P CB 1.968 33.797 31.700 0.215 0.000 1.038 199 V N 3.231 123.154 119.914 0.016 0.000 2.380 199 V HA 0.207 4.327 4.120 0.000 0.000 0.286 199 V C 0.073 176.124 176.094 -0.072 0.000 1.015 199 V CA -0.620 61.631 62.300 -0.081 0.000 0.834 199 V CB 1.751 33.438 31.823 -0.227 0.000 1.009 199 V HN 0.265 nan 8.190 nan 0.000 0.428 200 V N 4.095 123.981 119.914 -0.047 0.000 2.417 200 V HA 0.493 4.613 4.120 0.000 0.000 0.291 200 V C -0.205 175.856 176.094 -0.055 0.000 1.024 200 V CA -0.371 61.885 62.300 -0.073 0.000 0.861 200 V CB 1.701 33.471 31.823 -0.088 0.000 0.985 200 V HN 0.957 nan 8.190 nan 0.000 0.436 201 c N 4.476 123.037 118.600 -0.065 0.000 2.364 201 c HA 0.505 5.075 4.570 0.000 0.000 0.324 201 c C 0.481 174.545 174.090 -0.043 0.000 1.234 201 c CA -1.186 55.112 56.329 -0.051 0.000 1.417 201 c CB 0.458 42.931 42.510 -0.061 0.000 2.101 201 c HN 0.957 nan 8.230 nan 0.000 0.466 202 N N 1.772 120.456 118.700 -0.027 0.000 2.725 202 N HA -0.187 4.553 4.740 0.000 0.000 0.251 202 N C 1.071 176.563 175.510 -0.030 0.000 1.031 202 N CA 1.819 54.856 53.050 -0.022 0.000 0.720 202 N CB -1.194 37.279 38.487 -0.023 0.000 0.930 202 N HN 1.711 nan 8.380 nan 0.000 0.543 203 G N -1.365 107.414 108.800 -0.035 0.000 2.162 203 G HA2 -0.333 3.628 3.960 0.000 0.000 0.260 203 G HA3 -0.333 3.628 3.960 0.000 0.000 0.260 203 G C 0.024 174.868 174.900 -0.094 0.000 0.976 203 G CA 1.076 46.144 45.100 -0.054 0.000 0.655 203 G HN 0.616 nan 8.290 nan 0.000 0.533 210 Q N 2.464 122.235 119.800 -0.048 0.000 2.378 210 Q HA 0.512 4.852 4.340 0.000 0.000 0.216 210 Q C 0.566 176.563 176.000 -0.005 0.000 0.892 210 Q CA 0.778 56.565 55.803 -0.026 0.000 0.931 210 Q CB 1.914 30.621 28.738 -0.051 0.000 1.086 210 Q HN 0.762 nan 8.270 nan 0.000 0.528 211 G N 0.237 109.031 108.800 -0.011 0.000 2.690 211 G HA2 0.667 4.628 3.960 0.000 0.000 0.291 211 G HA3 0.667 4.628 3.960 0.000 0.000 0.291 211 G C -1.411 173.553 174.900 0.106 0.000 1.403 211 G CA -0.555 44.572 45.100 0.045 0.000 0.864 211 G HN 0.015 nan 8.290 nan 0.000 0.480 212 I N 0.875 121.557 120.570 0.185 0.000 2.466 212 I HA 0.250 4.420 4.170 0.000 0.000 0.289 212 I C 0.044 176.309 176.117 0.247 0.000 1.026 212 I CA -1.057 60.346 61.300 0.171 0.000 1.078 212 I CB 2.337 40.382 38.000 0.074 0.000 1.249 212 I HN 0.161 nan 8.210 nan 0.000 0.429 213 V N 5.257 125.317 119.914 0.244 0.000 2.509 213 V HA -0.028 4.092 4.120 0.000 0.000 0.297 213 V C 0.777 176.864 176.094 -0.012 0.000 1.014 213 V CA 0.798 63.119 62.300 0.035 0.000 1.127 213 V CB 0.767 32.650 31.823 0.100 0.000 0.925 213 V HN 0.975 nan 8.190 nan 0.000 0.480 214 S N 4.736 120.344 115.700 -0.152 0.000 3.393 214 S HA 0.378 4.848 4.470 0.000 0.000 0.209 214 S C -0.098 174.618 174.600 0.194 0.000 0.897 214 S CA 0.004 58.297 58.200 0.155 0.000 0.825 214 S CB 0.565 63.882 63.200 0.195 0.000 0.898 214 S HN 0.879 nan 8.310 nan 0.000 0.615 215 W N 0.270 121.435 121.300 -0.224 0.000 2.961 215 W HA 0.679 5.339 4.660 0.000 0.000 0.368 215 W C -0.505 175.863 176.519 -0.250 0.000 1.213 215 W CA -0.501 56.721 57.345 -0.205 0.000 1.173 215 W CB 0.382 29.729 29.460 -0.188 0.000 1.487 215 W HN 0.666 nan 8.180 nan 0.000 0.585 216 G N -0.137 108.724 108.800 0.100 0.000 2.387 216 G HA2 0.459 4.419 3.960 0.000 0.000 0.294 216 G HA3 0.459 4.419 3.960 0.000 0.000 0.294 216 G C -2.472 172.651 174.900 0.373 0.000 1.509 216 G CA -0.875 44.186 45.100 -0.064 0.000 0.806 216 G HN 0.417 nan 8.290 nan 0.000 0.546 220 c N 0.784 119.454 118.600 0.118 0.000 3.370 220 c HA 0.776 5.346 4.570 0.000 0.000 0.190 220 c C -0.440 173.707 174.090 0.095 0.000 1.647 220 c CA -0.399 55.992 56.329 0.103 0.000 1.277 220 c CB -2.031 40.534 42.510 0.092 0.000 2.037 220 c HN 0.623 nan 8.230 nan 0.000 0.537 221 L N 0.645 121.919 121.223 0.085 0.000 4.168 221 L HA 0.191 4.531 4.340 0.000 0.000 0.240 221 L C -2.880 174.024 176.870 0.057 0.000 1.025 221 L CA -0.808 54.073 54.840 0.069 0.000 1.024 221 L CB 1.759 43.865 42.059 0.079 0.000 1.660 221 L HN -0.012 nan 8.230 nan 0.000 0.427 222 P HA 0.162 nan 4.420 nan 0.000 0.268 222 P C 0.010 177.315 177.300 0.009 0.000 1.205 222 P CA 0.479 63.600 63.100 0.034 0.000 0.771 222 P CB 0.561 32.277 31.700 0.027 0.000 0.858 223 D N 0.971 121.369 120.400 -0.004 0.000 3.079 223 D HA -0.157 4.483 4.640 0.000 0.000 0.214 223 D C -0.570 175.642 176.300 -0.147 0.000 1.145 223 D CA 0.999 54.968 54.000 -0.053 0.000 0.958 223 D CB -1.760 39.011 40.800 -0.047 0.000 1.117 223 D HN 0.363 nan 8.370 nan 0.000 0.416 224 N N 0.304 118.942 118.700 -0.104 0.000 2.697 224 N HA 0.196 4.936 4.740 0.000 0.000 0.253 224 N C -2.777 172.756 175.510 0.038 0.000 1.604 224 N CA -0.704 52.233 53.050 -0.188 0.000 0.772 224 N CB 1.750 40.181 38.487 -0.092 0.000 1.267 224 N HN 0.189 nan 8.380 nan 0.000 0.510 225 P HA 0.146 nan 4.420 nan 0.000 0.274 225 P C 0.630 177.979 177.300 0.082 0.000 1.246 225 P CA 0.009 63.168 63.100 0.099 0.000 0.795 225 P CB 0.975 32.712 31.700 0.061 0.000 1.006 226 G N 0.213 109.042 108.800 0.049 0.000 2.491 226 G HA2 0.356 4.316 3.960 0.000 0.000 0.238 226 G HA3 0.356 4.316 3.960 0.000 0.000 0.238 226 G C -0.455 174.269 174.900 -0.294 0.000 1.277 226 G CA -0.306 44.707 45.100 -0.145 0.000 0.851 226 G HN 0.346 nan 8.290 nan 0.000 0.573 227 V N 1.869 121.284 119.914 -0.831 0.000 2.483 227 V HA 0.508 4.628 4.120 0.000 0.000 0.295 227 V C -0.801 174.811 176.094 -0.802 0.000 1.035 227 V CA -0.560 61.224 62.300 -0.861 0.000 0.896 227 V CB 1.020 31.804 31.823 -1.732 0.000 0.986 227 V HN 0.663 nan 8.190 nan 0.000 0.447 228 Y N 0.466 120.607 120.300 -0.265 0.000 2.545 228 Y HA 0.462 5.012 4.550 0.000 0.000 0.348 228 Y C 0.708 176.587 175.900 -0.034 0.000 1.002 228 Y CA -0.963 57.072 58.100 -0.109 0.000 1.039 228 Y CB 1.992 40.403 38.460 -0.082 0.000 1.271 228 Y HN 0.508 nan 8.280 nan 0.000 0.467 229 T N 2.650 117.295 114.554 0.151 0.000 2.870 229 T HA 0.045 4.395 4.350 0.000 0.000 0.300 229 T C -0.025 174.766 174.700 0.152 0.000 0.989 229 T CA -0.449 61.727 62.100 0.127 0.000 1.139 229 T CB 0.163 69.055 68.868 0.039 0.000 0.920 229 T HN 0.355 nan 8.240 nan 0.000 0.537 230 K N 4.150 124.660 120.400 0.184 0.000 2.220 230 K HA 0.173 4.493 4.320 0.000 0.000 0.283 230 K C 1.027 177.775 176.600 0.246 0.000 1.098 230 K CA -0.323 56.060 56.287 0.160 0.000 0.928 230 K CB 0.027 32.592 32.500 0.108 0.000 1.214 230 K HN 0.387 nan 8.250 nan 0.000 0.442 231 V N 3.549 123.578 119.914 0.193 0.000 2.469 231 V HA -0.348 3.772 4.120 0.000 0.000 0.251 231 V C 2.333 178.560 176.094 0.222 0.000 1.064 231 V CA 1.921 64.363 62.300 0.235 0.000 1.066 231 V CB -1.070 30.825 31.823 0.121 0.000 0.667 231 V HN 0.995 nan 8.190 nan 0.000 0.461 232 c N 0.175 118.843 118.600 0.114 0.000 2.419 232 c HA -0.065 4.505 4.570 0.000 0.000 0.283 232 c C 2.195 176.295 174.090 0.017 0.000 1.373 232 c CA 0.585 56.948 56.329 0.057 0.000 1.781 232 c CB -1.663 40.858 42.510 0.018 0.000 1.886 232 c HN 0.563 nan 8.230 nan 0.000 0.520 233 N N -0.037 118.639 118.700 -0.040 0.000 2.467 233 N HA 0.073 4.813 4.740 0.000 0.000 0.184 233 N C 0.527 175.769 175.510 -0.447 0.000 1.106 233 N CA 0.845 53.720 53.050 -0.293 0.000 0.892 233 N CB -0.315 37.867 38.487 -0.508 0.000 0.969 233 N HN 0.792 nan 8.380 nan 0.000 0.454 234 Y N -1.480 118.875 120.300 0.091 0.000 2.588 234 Y HA 0.272 4.822 4.550 0.000 0.000 0.247 234 Y C 1.698 177.728 175.900 0.216 0.000 1.157 234 Y CA -0.288 57.929 58.100 0.196 0.000 1.215 234 Y CB 0.248 38.849 38.460 0.234 0.000 1.245 234 Y HN -0.214 nan 8.280 nan 0.000 0.534 235 V N 0.295 120.338 119.914 0.214 0.000 2.332 235 V HA -0.307 3.813 4.120 0.000 0.000 0.248 235 V C 1.739 177.894 176.094 0.103 0.000 1.055 235 V CA 2.334 64.714 62.300 0.132 0.000 1.038 235 V CB -0.203 31.659 31.823 0.064 0.000 0.651 235 V HN 0.420 nan 8.190 nan 0.000 0.450 236 D N -1.523 118.943 120.400 0.109 0.000 2.144 236 D HA -0.197 4.443 4.640 0.000 0.000 0.200 236 D C 1.758 178.120 176.300 0.104 0.000 0.978 236 D CA 1.342 55.387 54.000 0.076 0.000 0.833 236 D CB -0.235 40.606 40.800 0.069 0.000 0.961 236 D HN 0.670 nan 8.370 nan 0.000 0.470 237 W N 1.911 123.243 121.300 0.053 0.000 2.358 237 W HA -0.120 4.540 4.660 0.000 0.000 0.303 237 W C 2.062 178.586 176.519 0.009 0.000 1.208 237 W CA 1.076 58.458 57.345 0.063 0.000 1.274 237 W CB -0.476 29.102 29.460 0.197 0.000 1.138 237 W HN -0.145 nan 8.180 nan 0.000 0.515 238 I N 0.502 121.045 120.570 -0.045 0.000 2.142 238 I HA -0.386 3.784 4.170 0.000 0.000 0.240 238 I C 2.616 178.476 176.117 -0.428 0.000 1.078 238 I CA 1.915 63.014 61.300 -0.336 0.000 1.343 238 I CB -0.802 37.163 38.000 -0.058 0.000 1.046 238 I HN 0.078 nan 8.210 nan 0.000 0.405 239 Q N 0.316 119.968 119.800 -0.247 0.000 2.084 239 Q HA -0.233 4.107 4.340 0.000 0.000 0.202 239 Q C 1.826 177.658 176.000 -0.279 0.000 0.978 239 Q CA 1.627 57.283 55.803 -0.245 0.000 0.844 239 Q CB -0.156 28.502 28.738 -0.134 0.000 0.898 239 Q HN 0.479 nan 8.270 nan 0.000 0.426 240 D N -0.219 120.029 120.400 -0.252 0.000 2.117 240 D HA -0.105 4.535 4.640 0.000 0.000 0.197 240 D C 1.850 177.955 176.300 -0.325 0.000 0.987 240 D CA 1.410 55.274 54.000 -0.226 0.000 0.829 240 D CB -0.285 40.425 40.800 -0.150 0.000 0.961 240 D HN 0.169 nan 8.370 nan 0.000 0.460 241 T N 0.767 114.998 114.554 -0.538 0.000 2.821 241 T HA -0.032 4.318 4.350 0.000 0.000 0.267 241 T C 2.208 176.559 174.700 -0.582 0.000 1.046 241 T CA 0.479 62.222 62.100 -0.596 0.000 1.139 241 T CB -0.102 68.179 68.868 -0.979 0.000 0.871 241 T HN 0.145 nan 8.240 nan 0.000 0.454 242 I N 1.286 121.384 120.570 -0.787 0.000 2.252 242 I HA -0.137 4.033 4.170 0.000 0.000 0.245 242 I C 2.892 178.772 176.117 -0.395 0.000 1.102 242 I CA 1.017 61.723 61.300 -0.991 0.000 1.385 242 I CB -0.414 36.939 38.000 -1.078 0.000 1.064 242 I HN 0.181 nan 8.210 nan 0.000 0.414 243 A N 0.544 123.193 122.820 -0.286 0.000 1.972 243 A HA -0.091 4.229 4.320 0.000 0.000 0.219 243 A C 2.362 179.901 177.584 -0.076 0.000 1.169 243 A CA 1.771 53.725 52.037 -0.139 0.000 0.635 243 A CB -0.597 18.329 19.000 -0.124 0.000 0.810 243 A HN 0.442 nan 8.150 nan 0.000 0.446 244 A N -1.167 121.596 122.820 -0.095 0.000 2.218 244 A HA 0.194 4.514 4.320 0.000 0.000 0.209 244 A C 0.888 178.487 177.584 0.025 0.000 1.168 244 A CA 0.076 52.091 52.037 -0.038 0.000 0.804 244 A CB -0.073 18.893 19.000 -0.057 0.000 0.834 244 A HN 0.529 nan 8.150 nan 0.000 0.482 245 N N 0.000 118.751 118.700 0.084 0.000 1.763 245 N HA 0.000 4.740 4.740 0.000 0.000 0.220 245 N CA 0.000 53.183 53.050 0.221 0.000 0.885 245 N CB 0.000 38.707 38.487 0.367 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667