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 2fl5_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGESLKL ScTASGFSLS NYYMTWVRQA PGKGLEWVTN DATA SEQUENCE IPDETEKFYS DSVKGRFTVS RDNARNSLFN SQRVEDTATY YcARVSDFGP DATA SEQUENCE DFWGQGTLVS VTSASTKGPS VFPLAPCSRS XXTSESTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSSLGT DATA SEQUENCE XXKXTYTcNV NHKPSNTKVD KKXXVEP 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.558 176.600 -0.070 0.000 1.382 1 E CA 0.000 56.373 56.400 -0.045 0.000 0.976 1 E CB 0.000 29.669 29.700 -0.052 0.000 0.812 2 V N 1.044 120.842 119.914 -0.193 0.000 2.557 2 V HA 0.247 4.367 4.120 0.000 0.000 0.301 2 V C -0.103 175.893 176.094 -0.163 0.000 1.026 2 V CA 0.826 62.958 62.300 -0.281 0.000 1.137 2 V CB -0.151 31.041 31.823 -1.052 0.000 0.917 2 V HN 0.542 nan 8.190 nan 0.000 0.484 3 Q N 4.474 124.273 119.800 -0.001 0.000 2.327 3 Q HA 0.578 4.918 4.340 0.000 0.000 0.265 3 Q C -2.030 174.013 176.000 0.072 0.000 0.993 3 Q CA -0.661 55.159 55.803 0.028 0.000 0.885 3 Q CB 2.040 30.786 28.738 0.014 0.000 1.379 3 Q HN 0.713 nan 8.270 nan 0.000 0.408 4 L N 2.924 124.196 121.223 0.081 0.000 2.365 4 L HA 0.767 5.107 4.340 0.000 0.000 0.273 4 L C -0.951 175.955 176.870 0.061 0.000 1.000 4 L CA -1.097 53.781 54.840 0.063 0.000 0.819 4 L CB 2.265 44.364 42.059 0.066 0.000 1.284 4 L HN 0.362 nan 8.230 nan 0.000 0.418 5 V N 1.960 121.895 119.914 0.036 0.000 2.482 5 V HA 0.311 4.431 4.120 0.000 0.000 0.295 5 V C -0.282 175.854 176.094 0.070 0.000 1.026 5 V CA -0.712 61.623 62.300 0.059 0.000 0.856 5 V CB 1.783 33.634 31.823 0.046 0.000 1.001 5 V HN 0.703 nan 8.190 nan 0.000 0.424 6 E N 2.383 122.652 120.200 0.115 0.000 2.622 6 E HA 0.837 5.187 4.350 0.000 0.000 0.255 6 E C 0.083 176.774 176.600 0.152 0.000 1.313 6 E CA -0.062 56.447 56.400 0.181 0.000 1.011 6 E CB 1.155 31.013 29.700 0.264 0.000 1.173 6 E HN 0.964 nan 8.360 nan 0.000 0.601 7 S N -2.383 113.420 115.700 0.171 0.000 2.707 7 S HA 0.484 4.954 4.470 0.000 0.000 0.270 7 S C 0.483 175.133 174.600 0.084 0.000 1.031 7 S CA -0.509 57.757 58.200 0.110 0.000 0.866 7 S CB 0.569 63.826 63.200 0.095 0.000 1.114 7 S HN 1.138 nan 8.310 nan 0.000 0.465 8 G N -0.268 108.556 108.800 0.040 0.000 2.217 8 G HA2 0.074 4.034 3.960 0.000 0.000 0.246 8 G HA3 0.074 4.034 3.960 0.000 0.000 0.246 8 G C 0.851 175.721 174.900 -0.050 0.000 0.990 8 G CA 0.251 45.347 45.100 -0.007 0.000 0.627 8 G HN 1.929 nan 8.290 nan 0.000 0.522 9 G N 0.091 108.873 108.800 -0.029 0.000 2.483 9 G HA2 0.689 4.649 3.960 0.000 0.000 0.248 9 G HA3 0.689 4.649 3.960 0.000 0.000 0.248 9 G C 0.553 175.440 174.900 -0.022 0.000 1.248 9 G CA 0.944 46.016 45.100 -0.046 0.000 0.838 9 G HN 1.570 nan 8.290 nan 0.000 0.566 10 G N -0.332 108.451 108.800 -0.028 0.000 2.510 10 G HA2 0.488 4.448 3.960 0.000 0.000 0.277 10 G HA3 0.488 4.448 3.960 0.000 0.000 0.277 10 G C -1.898 173.004 174.900 0.002 0.000 1.223 10 G CA -0.644 44.453 45.100 -0.005 0.000 0.887 10 G HN 1.041 nan 8.290 nan 0.000 0.485 11 L N 1.201 122.430 121.223 0.010 0.000 2.305 11 L HA 0.828 5.168 4.340 0.000 0.000 0.284 11 L C 0.132 177.003 176.870 0.002 0.000 1.013 11 L CA -0.946 53.906 54.840 0.020 0.000 0.819 11 L CB 1.056 43.142 42.059 0.044 0.000 1.227 11 L HN 1.155 nan 8.230 nan 0.000 0.417 12 V N 1.945 121.856 119.914 -0.005 0.000 3.165 12 V HA 0.689 4.809 4.120 0.000 0.000 0.309 12 V C -0.907 175.178 176.094 -0.015 0.000 1.267 12 V CA -0.922 61.368 62.300 -0.017 0.000 1.067 12 V CB 1.868 33.670 31.823 -0.036 0.000 1.082 12 V HN 0.760 nan 8.190 nan 0.000 0.451 13 Q N 0.353 120.141 119.800 -0.021 0.000 2.301 13 Q HA 0.551 4.891 4.340 0.000 0.000 0.267 13 Q C -2.778 173.211 176.000 -0.019 0.000 1.035 13 Q CA -2.165 53.624 55.803 -0.023 0.000 0.856 13 Q CB 1.826 30.548 28.738 -0.027 0.000 1.337 13 Q HN 0.550 nan 8.270 nan 0.000 0.450 14 P HA -0.182 nan 4.420 nan 0.000 0.263 14 P C 0.647 177.940 177.300 -0.011 0.000 1.168 14 P CA 1.805 64.898 63.100 -0.010 0.000 0.759 14 P CB 0.234 31.925 31.700 -0.015 0.000 0.782 15 G N 1.520 110.318 108.800 -0.003 0.000 2.363 15 G HA2 -0.311 3.649 3.960 0.000 0.000 0.238 15 G HA3 -0.311 3.649 3.960 0.000 0.000 0.238 15 G C 0.534 175.426 174.900 -0.014 0.000 1.062 15 G CA 0.318 45.414 45.100 -0.007 0.000 0.629 15 G HN 0.594 nan 8.290 nan 0.000 0.514 16 E N 0.695 120.883 120.200 -0.020 0.000 2.470 16 E HA 0.506 4.856 4.350 0.000 0.000 0.258 16 E C 0.348 176.921 176.600 -0.045 0.000 1.295 16 E CA 0.626 57.006 56.400 -0.032 0.000 1.032 16 E CB 0.284 29.964 29.700 -0.034 0.000 0.980 16 E HN 0.354 nan 8.360 nan 0.000 0.500 17 S N -0.283 115.378 115.700 -0.065 0.000 2.671 17 S HA 0.713 5.183 4.470 0.000 0.000 0.299 17 S C -1.510 173.011 174.600 -0.131 0.000 1.116 17 S CA -0.736 57.405 58.200 -0.099 0.000 0.912 17 S CB 1.661 64.805 63.200 -0.094 0.000 1.130 17 S HN 0.367 nan 8.310 nan 0.000 0.501 18 L N 1.655 122.762 121.223 -0.194 0.000 2.643 18 L HA 0.529 4.869 4.340 0.000 0.000 0.256 18 L C -1.798 174.899 176.870 -0.289 0.000 0.931 18 L CA -0.265 54.445 54.840 -0.217 0.000 0.895 18 L CB 1.851 43.773 42.059 -0.227 0.000 1.430 18 L HN 0.606 nan 8.230 nan 0.000 0.419 19 K N 5.214 125.475 120.400 -0.232 0.000 2.483 19 K HA 0.548 4.868 4.320 0.000 0.000 0.256 19 K C -1.498 174.996 176.600 -0.176 0.000 0.961 19 K CA -0.492 55.658 56.287 -0.229 0.000 0.873 19 K CB 0.788 33.189 32.500 -0.164 0.000 1.107 19 K HN 0.736 nan 8.250 nan 0.000 0.432 20 L N 2.242 123.300 121.223 -0.275 0.000 2.421 20 L HA 0.407 4.747 4.340 0.000 0.000 0.263 20 L C 0.608 177.536 176.870 0.097 0.000 1.122 20 L CA -0.617 54.117 54.840 -0.177 0.000 0.804 20 L CB 1.364 43.144 42.059 -0.466 0.000 1.150 20 L HN 0.679 nan 8.230 nan 0.000 0.457 21 S N 0.167 116.030 115.700 0.271 0.000 2.599 21 S HA 0.636 5.106 4.470 0.000 0.000 0.287 21 S C -1.065 173.717 174.600 0.304 0.000 1.105 21 S CA -0.827 57.595 58.200 0.370 0.000 0.899 21 S CB 1.981 65.437 63.200 0.426 0.000 1.100 21 S HN 0.743 nan 8.310 nan 0.000 0.482 22 c N 3.150 121.789 118.600 0.066 0.000 2.432 22 c HA 0.829 5.399 4.570 0.000 0.000 0.334 22 c C -0.217 173.772 174.090 -0.169 0.000 1.155 22 c CA 0.206 56.507 56.329 -0.047 0.000 1.335 22 c CB 0.102 42.471 42.510 -0.235 0.000 1.964 22 c HN 1.152 nan 8.230 nan 0.000 0.444 23 T N 3.224 117.719 114.554 -0.098 0.000 2.823 23 T HA 0.823 5.173 4.350 0.000 0.000 0.279 23 T C -0.229 174.404 174.700 -0.112 0.000 0.998 23 T CA -0.271 61.758 62.100 -0.117 0.000 0.994 23 T CB 1.678 70.511 68.868 -0.060 0.000 0.960 23 T HN 1.384 nan 8.240 nan 0.000 0.448 24 A N 2.533 125.246 122.820 -0.178 0.000 2.356 24 A HA 0.928 5.248 4.320 0.000 0.000 0.323 24 A C 0.072 177.485 177.584 -0.285 0.000 1.119 24 A CA -0.817 51.081 52.037 -0.232 0.000 0.790 24 A CB 1.330 20.082 19.000 -0.412 0.000 1.273 24 A HN 1.653 nan 8.150 nan 0.000 0.452 25 S N -0.446 115.113 115.700 -0.235 0.000 2.536 25 S HA 0.726 5.196 4.470 0.000 0.000 0.271 25 S C 0.267 174.801 174.600 -0.111 0.000 1.134 25 S CA 0.175 58.264 58.200 -0.185 0.000 0.897 25 S CB 1.271 64.416 63.200 -0.092 0.000 1.094 25 S HN 2.658 nan 8.310 nan 0.000 0.473 26 G N 0.638 109.386 108.800 -0.086 0.000 2.201 26 G HA2 0.020 3.980 3.960 0.000 0.000 0.212 26 G HA3 0.020 3.980 3.960 0.000 0.000 0.212 26 G C -0.244 174.742 174.900 0.144 0.000 0.994 26 G CA 0.286 45.401 45.100 0.026 0.000 0.644 26 G HN 2.050 nan 8.290 nan 0.000 0.508 27 F N -0.974 118.929 119.950 -0.078 0.000 2.741 27 F HA 0.789 5.316 4.527 0.000 0.000 0.311 27 F C -0.383 175.431 175.800 0.023 0.000 1.149 27 F CA -0.990 56.996 58.000 -0.024 0.000 0.930 27 F CB 1.062 40.023 39.000 -0.065 0.000 1.312 27 F HN 0.342 nan 8.300 nan 0.000 0.450 28 S N 2.191 117.984 115.700 0.155 0.000 2.405 28 S HA 0.243 4.713 4.470 0.000 0.000 0.291 28 S C 0.884 175.572 174.600 0.147 0.000 1.137 28 S CA -0.545 57.681 58.200 0.043 0.000 1.061 28 S CB 0.216 63.468 63.200 0.087 0.000 1.001 28 S HN 0.816 nan 8.310 nan 0.000 0.507 29 L N 6.065 127.206 121.223 -0.137 0.000 2.129 29 L HA -0.108 4.232 4.340 0.000 0.000 0.212 29 L C 2.540 179.499 176.870 0.148 0.000 1.087 29 L CA 2.525 57.378 54.840 0.022 0.000 0.757 29 L CB -0.742 41.237 42.059 -0.134 0.000 0.896 29 L HN 0.870 nan 8.230 nan 0.000 0.434 30 S N -1.673 114.061 115.700 0.057 0.000 2.442 30 S HA -0.185 4.285 4.470 0.000 0.000 0.236 30 S C 1.636 176.242 174.600 0.011 0.000 1.007 30 S CA 1.469 59.685 58.200 0.026 0.000 0.965 30 S CB -1.066 62.131 63.200 -0.004 0.000 0.773 30 S HN 0.685 nan 8.310 nan 0.000 0.504 31 N N -0.358 118.347 118.700 0.009 0.000 2.467 31 N HA 0.154 4.894 4.740 0.000 0.000 0.184 31 N C -0.683 174.573 175.510 -0.424 0.000 1.106 31 N CA 0.302 53.214 53.050 -0.230 0.000 0.892 31 N CB 0.128 38.394 38.487 -0.368 0.000 0.969 31 N HN 0.439 nan 8.380 nan 0.000 0.454 32 Y N -1.176 119.194 120.300 0.118 0.000 2.598 32 Y HA 0.350 4.900 4.550 0.000 0.000 0.340 32 Y C -0.677 175.305 175.900 0.137 0.000 1.038 32 Y CA -1.016 57.164 58.100 0.133 0.000 1.100 32 Y CB 0.749 39.292 38.460 0.138 0.000 1.281 32 Y HN -0.150 nan 8.280 nan 0.000 0.488 33 Y N 1.877 122.306 120.300 0.216 0.000 2.334 33 Y HA 0.479 5.029 4.550 0.000 0.000 0.328 33 Y C -0.378 175.583 175.900 0.101 0.000 1.130 33 Y CA -0.534 57.644 58.100 0.130 0.000 1.163 33 Y CB 0.936 39.459 38.460 0.105 0.000 1.207 33 Y HN 0.334 nan 8.280 nan 0.000 0.471 34 M N 2.562 122.293 119.600 0.218 0.000 2.662 34 M HA 0.440 4.920 4.480 0.000 0.000 0.310 34 M C -0.338 176.008 176.300 0.078 0.000 1.204 34 M CA -0.644 54.702 55.300 0.076 0.000 0.891 34 M CB 1.667 34.257 32.600 -0.017 0.000 1.732 34 M HN 0.623 nan 8.290 nan 0.000 0.467 35 T N -0.083 114.428 114.554 -0.071 0.000 2.841 35 T HA 0.751 5.102 4.350 0.000 0.000 0.296 35 T C -2.334 172.235 174.700 -0.217 0.000 1.166 35 T CA -0.325 61.771 62.100 -0.006 0.000 1.007 35 T CB 1.245 70.179 68.868 0.111 0.000 1.253 35 T HN 0.601 nan 8.240 nan 0.000 0.511 36 W N 1.874 123.171 121.300 -0.005 0.000 2.715 36 W HA 0.667 5.327 4.660 0.000 0.000 0.331 36 W C -1.229 175.286 176.519 -0.006 0.000 1.031 36 W CA -0.633 56.732 57.345 0.034 0.000 1.237 36 W CB 2.032 31.553 29.460 0.100 0.000 1.378 36 W HN 0.467 nan 8.180 nan 0.000 0.454 37 V N 4.651 124.738 119.914 0.289 0.000 2.540 37 V HA 0.591 4.711 4.120 0.000 0.000 0.302 37 V C -0.012 176.279 176.094 0.327 0.000 1.035 37 V CA -1.214 61.246 62.300 0.266 0.000 0.873 37 V CB 1.481 33.456 31.823 0.253 0.000 0.992 37 V HN 0.577 nan 8.190 nan 0.000 0.428 38 R N 3.394 123.962 120.500 0.114 0.000 2.828 38 R HA 0.826 5.167 4.340 0.000 0.000 0.264 38 R C -0.838 175.492 176.300 0.049 0.000 1.022 38 R CA -0.891 55.131 56.100 -0.130 0.000 1.021 38 R CB 2.070 31.947 30.300 -0.705 0.000 1.163 38 R HN 0.681 nan 8.270 nan 0.000 0.494 39 Q N 1.830 121.642 119.800 0.021 0.000 2.374 39 Q HA 0.394 4.734 4.340 0.000 0.000 0.250 39 Q C -1.515 174.515 176.000 0.049 0.000 0.918 39 Q CA -0.536 55.328 55.803 0.102 0.000 0.778 39 Q CB 2.023 30.914 28.738 0.255 0.000 1.328 39 Q HN 0.871 nan 8.270 nan 0.000 0.445 40 A N 4.818 127.660 122.820 0.036 0.000 2.483 40 A HA 0.429 4.749 4.320 0.000 0.000 0.238 40 A C -2.252 175.363 177.584 0.052 0.000 1.070 40 A CA -0.880 51.181 52.037 0.039 0.000 0.770 40 A CB -0.249 18.771 19.000 0.034 0.000 1.008 40 A HN 0.614 nan 8.150 nan 0.000 0.497 41 P HA 0.119 nan 4.420 nan 0.000 0.260 41 P C 1.016 178.348 177.300 0.052 0.000 1.172 41 P CA 2.126 65.260 63.100 0.057 0.000 0.760 41 P CB 0.305 32.038 31.700 0.055 0.000 0.773 42 G N 1.529 110.362 108.800 0.056 0.000 2.212 42 G HA2 -0.256 3.704 3.960 0.000 0.000 0.267 42 G HA3 -0.256 3.704 3.960 0.000 0.000 0.267 42 G C 0.197 175.122 174.900 0.043 0.000 1.002 42 G CA 0.259 45.388 45.100 0.049 0.000 0.729 42 G HN 0.496 nan 8.290 nan 0.000 0.517 43 K N -0.405 120.024 120.400 0.047 0.000 2.331 43 K HA 0.710 5.030 4.320 0.000 0.000 0.238 43 K C 0.963 177.594 176.600 0.051 0.000 1.058 43 K CA -0.212 56.101 56.287 0.044 0.000 0.871 43 K CB 0.726 33.252 32.500 0.042 0.000 1.292 43 K HN 0.293 nan 8.250 nan 0.000 0.470 44 G N 0.185 109.015 108.800 0.049 0.000 2.621 44 G HA2 0.375 4.335 3.960 0.000 0.000 0.271 44 G HA3 0.375 4.335 3.960 0.000 0.000 0.271 44 G C -0.318 174.633 174.900 0.085 0.000 1.236 44 G CA -0.697 44.436 45.100 0.055 0.000 0.958 44 G HN 0.303 nan 8.290 nan 0.000 0.512 45 L N 0.219 121.503 121.223 0.102 0.000 2.290 45 L HA 0.350 4.690 4.340 0.000 0.000 0.284 45 L C 0.427 177.407 176.870 0.183 0.000 1.078 45 L CA -0.187 54.755 54.840 0.170 0.000 0.815 45 L CB 1.106 43.288 42.059 0.205 0.000 1.162 45 L HN 0.580 nan 8.230 nan 0.000 0.435 46 E N 3.321 123.633 120.200 0.185 0.000 2.158 46 E HA 0.134 4.484 4.350 0.000 0.000 0.271 46 E C -1.318 175.424 176.600 0.236 0.000 0.911 46 E CA -0.867 55.642 56.400 0.182 0.000 0.767 46 E CB 1.262 31.024 29.700 0.104 0.000 1.120 46 E HN 0.493 nan 8.360 nan 0.000 0.405 47 W N 5.536 126.894 121.300 0.098 0.000 2.216 47 W HA 0.212 4.872 4.660 0.000 0.000 0.326 47 W C -0.444 176.151 176.519 0.126 0.000 1.319 47 W CA -0.120 57.288 57.345 0.105 0.000 1.213 47 W CB 0.986 30.490 29.460 0.074 0.000 1.171 47 W HN 0.395 nan 8.180 nan 0.000 0.557 48 V N 3.209 122.691 119.914 -0.720 0.000 2.870 48 V HA 0.255 4.375 4.120 0.000 0.000 0.232 48 V C 0.626 176.044 176.094 -1.127 0.000 1.161 48 V CA 1.368 63.293 62.300 -0.625 0.000 1.204 48 V CB 0.078 31.876 31.823 -0.041 0.000 1.003 48 V HN 0.671 nan 8.190 nan 0.000 0.499 49 T N -1.248 112.782 114.554 -0.874 0.000 2.816 49 T HA 0.627 4.977 4.350 0.000 0.000 0.299 49 T C -1.352 173.418 174.700 0.117 0.000 1.230 49 T CA -0.705 61.110 62.100 -0.475 0.000 1.007 49 T CB 2.510 71.254 68.868 -0.207 0.000 1.289 49 T HN 0.108 nan 8.240 nan 0.000 0.508 50 N N -0.327 118.577 118.700 0.340 0.000 2.260 50 N HA 0.783 5.523 4.740 0.000 0.000 0.293 50 N C -1.160 174.560 175.510 0.351 0.000 1.058 50 N CA -0.696 52.644 53.050 0.482 0.000 0.824 50 N CB 2.334 41.221 38.487 0.667 0.000 1.551 50 N HN 0.910 nan 8.380 nan 0.000 0.475 51 I N 1.572 122.300 120.570 0.263 0.000 3.767 51 I HA 0.645 4.815 4.170 0.000 0.000 0.276 51 I C -1.758 174.182 176.117 -0.296 0.000 1.128 51 I CA -2.148 59.179 61.300 0.045 0.000 1.212 51 I CB 2.644 40.659 38.000 0.025 0.000 1.369 51 I HN 0.348 nan 8.210 nan 0.000 0.459 52 P HA 0.103 nan 4.420 nan 0.000 0.223 52 P C 0.027 177.257 177.300 -0.116 0.000 1.148 52 P CA 0.828 63.811 63.100 -0.195 0.000 0.870 52 P CB 0.069 31.701 31.700 -0.113 0.000 0.859 53 D N -0.493 119.840 120.400 -0.111 0.000 2.340 53 D HA -0.040 4.600 4.640 0.000 0.000 0.220 53 D C 0.722 176.990 176.300 -0.052 0.000 1.039 53 D CA -0.108 53.857 54.000 -0.059 0.000 0.866 53 D CB -0.656 40.122 40.800 -0.038 0.000 0.913 53 D HN 0.120 nan 8.370 nan 0.000 0.523 54 E N -1.348 118.803 120.200 -0.082 0.000 3.286 54 E HA -0.271 4.079 4.350 0.000 0.000 0.292 54 E C 0.540 177.114 176.600 -0.043 0.000 0.928 54 E CA 1.072 57.438 56.400 -0.056 0.000 0.982 54 E CB -1.498 28.194 29.700 -0.013 0.000 1.500 54 E HN 0.578 nan 8.360 nan 0.000 0.441 55 T N -2.386 112.140 114.554 -0.047 0.000 3.148 55 T HA 0.068 4.418 4.350 0.000 0.000 0.253 55 T C 0.443 175.117 174.700 -0.043 0.000 1.134 55 T CA 0.594 62.677 62.100 -0.028 0.000 1.051 55 T CB 0.126 68.988 68.868 -0.009 0.000 0.959 55 T HN 0.203 nan 8.240 nan 0.000 0.525 56 E N 0.339 120.495 120.200 -0.075 0.000 2.304 56 E HA 0.494 4.844 4.350 0.000 0.000 0.277 56 E C -1.422 175.051 176.600 -0.213 0.000 0.898 56 E CA -0.818 55.487 56.400 -0.158 0.000 0.764 56 E CB 2.198 31.868 29.700 -0.050 0.000 1.216 56 E HN 0.261 nan 8.360 nan 0.000 0.419 57 K N 2.437 122.618 120.400 -0.366 0.000 2.507 57 K HA 0.488 4.808 4.320 0.000 0.000 0.251 57 K C -1.357 174.933 176.600 -0.518 0.000 0.943 57 K CA -0.592 55.505 56.287 -0.316 0.000 0.794 57 K CB 1.550 33.976 32.500 -0.123 0.000 1.188 57 K HN 0.238 nan 8.250 nan 0.000 0.428 58 F N 2.041 121.928 119.950 -0.105 0.000 2.495 58 F HA 0.482 5.009 4.527 0.000 0.000 0.327 58 F C -0.517 175.186 175.800 -0.162 0.000 1.103 58 F CA -0.611 57.446 58.000 0.095 0.000 0.949 58 F CB 1.140 40.352 39.000 0.354 0.000 1.142 58 F HN 0.358 nan 8.300 nan 0.000 0.457 59 Y N -0.361 120.143 120.300 0.339 0.000 2.545 59 Y HA 0.501 5.052 4.550 0.000 0.000 0.348 59 Y C 0.064 176.014 175.900 0.084 0.000 1.002 59 Y CA -1.562 56.558 58.100 0.033 0.000 1.039 59 Y CB 1.767 40.242 38.460 0.025 0.000 1.271 59 Y HN 0.550 nan 8.280 nan 0.000 0.467 60 S N 0.011 115.710 115.700 -0.001 0.000 2.592 60 S HA 0.110 4.581 4.470 0.000 0.000 0.271 60 S C 0.455 175.132 174.600 0.128 0.000 1.326 60 S CA -0.555 57.754 58.200 0.181 0.000 1.024 60 S CB 0.926 64.170 63.200 0.072 0.000 0.921 60 S HN 0.705 nan 8.310 nan 0.000 0.527 61 D N 1.593 122.076 120.400 0.139 0.000 2.116 61 D HA -0.137 4.503 4.640 0.000 0.000 0.193 61 D C 2.024 178.323 176.300 -0.002 0.000 0.998 61 D CA 1.725 55.768 54.000 0.072 0.000 0.836 61 D CB -0.584 40.259 40.800 0.071 0.000 0.951 61 D HN 0.631 nan 8.370 nan 0.000 0.449 62 S N 0.061 115.751 115.700 -0.016 0.000 2.392 62 S HA -0.178 4.292 4.470 0.000 0.000 0.232 62 S C 1.923 176.410 174.600 -0.188 0.000 1.041 62 S CA 1.891 60.043 58.200 -0.079 0.000 1.026 62 S CB -0.010 63.149 63.200 -0.068 0.000 0.845 62 S HN 0.247 nan 8.310 nan 0.000 0.465 63 V N -1.883 117.883 119.914 -0.248 0.000 3.556 63 V HA 0.472 4.593 4.120 0.000 0.000 0.287 63 V C 0.547 176.486 176.094 -0.259 0.000 1.422 63 V CA -0.303 61.717 62.300 -0.467 0.000 1.038 63 V CB -0.564 30.698 31.823 -0.936 0.000 0.850 63 V HN 0.231 nan 8.190 nan 0.000 0.437 64 K N 1.454 121.780 120.400 -0.125 0.000 2.491 64 K HA 0.389 4.709 4.320 0.000 0.000 0.279 64 K C 1.338 177.818 176.600 -0.200 0.000 1.026 64 K CA 1.492 57.681 56.287 -0.163 0.000 1.070 64 K CB 0.066 32.553 32.500 -0.021 0.000 0.887 64 K HN 0.718 nan 8.250 nan 0.000 0.481 65 G N 4.002 112.617 108.800 -0.308 0.000 2.399 65 G HA2 -0.301 3.659 3.960 0.000 0.000 0.216 65 G HA3 -0.301 3.659 3.960 0.000 0.000 0.216 65 G C 1.038 175.867 174.900 -0.118 0.000 1.096 65 G CA 0.278 45.265 45.100 -0.189 0.000 0.650 65 G HN 0.647 nan 8.290 nan 0.000 0.512 66 R N -0.594 119.873 120.500 -0.056 0.000 2.075 66 R HA 0.347 4.687 4.340 0.000 0.000 0.220 66 R C 0.710 177.163 176.300 0.254 0.000 1.118 66 R CA 0.642 56.797 56.100 0.091 0.000 0.986 66 R CB -0.072 30.305 30.300 0.128 0.000 0.884 66 R HN 0.279 nan 8.270 nan 0.000 0.439 67 F N 1.533 121.412 119.950 -0.119 0.000 2.371 67 F HA 0.239 4.766 4.527 0.000 0.000 0.329 67 F C 0.587 176.365 175.800 -0.037 0.000 1.107 67 F CA -0.906 57.061 58.000 -0.054 0.000 1.137 67 F CB 1.264 40.285 39.000 0.034 0.000 1.214 67 F HN -0.064 nan 8.300 nan 0.000 0.536 68 T N -0.139 114.554 114.554 0.232 0.000 3.143 68 T HA 0.626 4.976 4.350 0.000 0.000 0.312 68 T C -0.850 174.014 174.700 0.273 0.000 0.986 68 T CA -0.855 61.425 62.100 0.301 0.000 1.024 68 T CB 0.507 69.433 68.868 0.097 0.000 1.030 68 T HN 0.295 nan 8.240 nan 0.000 0.448 69 V N 2.159 122.285 119.914 0.353 0.000 2.904 69 V HA 0.923 5.043 4.120 0.000 0.000 0.305 69 V C 0.512 176.725 176.094 0.198 0.000 1.067 69 V CA -0.659 61.769 62.300 0.214 0.000 1.044 69 V CB 1.117 33.020 31.823 0.134 0.000 1.050 69 V HN 1.318 nan 8.190 nan 0.000 0.475 70 S N 1.804 117.644 115.700 0.234 0.000 2.587 70 S HA 0.817 5.287 4.470 0.000 0.000 0.269 70 S C -1.048 173.716 174.600 0.273 0.000 1.154 70 S CA -1.251 57.083 58.200 0.224 0.000 0.824 70 S CB 2.367 65.697 63.200 0.217 0.000 1.118 70 S HN 1.093 nan 8.310 nan 0.000 0.462 71 R N -0.129 120.502 120.500 0.219 0.000 2.781 71 R HA 0.762 5.102 4.340 0.000 0.000 0.269 71 R C -2.030 174.379 176.300 0.181 0.000 1.025 71 R CA -0.828 55.365 56.100 0.155 0.000 0.914 71 R CB 1.207 31.534 30.300 0.046 0.000 1.236 71 R HN 0.579 nan 8.270 nan 0.000 0.465 72 D N 0.212 120.683 120.400 0.118 0.000 2.621 72 D HA 0.166 4.806 4.640 0.000 0.000 0.274 72 D C -0.231 176.087 176.300 0.031 0.000 1.215 72 D CA -0.350 53.724 54.000 0.122 0.000 0.810 72 D CB 0.531 41.480 40.800 0.248 0.000 1.248 72 D HN 0.520 nan 8.370 nan 0.000 0.517 73 N N 0.879 119.585 118.700 0.009 0.000 2.184 73 N HA -0.230 4.510 4.740 0.000 0.000 0.190 73 N C 1.674 177.169 175.510 -0.025 0.000 1.011 73 N CA 1.353 54.392 53.050 -0.018 0.000 0.867 73 N CB 0.080 38.560 38.487 -0.011 0.000 0.993 73 N HN 0.466 nan 8.380 nan 0.000 0.433 74 A N 1.867 124.684 122.820 -0.004 0.000 1.841 74 A HA -0.098 4.222 4.320 0.000 0.000 0.216 74 A C 1.996 179.572 177.584 -0.014 0.000 1.199 74 A CA 1.239 53.272 52.037 -0.006 0.000 0.621 74 A CB -0.480 18.526 19.000 0.009 0.000 0.835 74 A HN 0.266 nan 8.150 nan 0.000 0.445 75 R N -0.533 119.971 120.500 0.006 0.000 2.346 75 R HA 0.062 4.402 4.340 0.000 0.000 0.225 75 R C -0.331 175.942 176.300 -0.044 0.000 0.987 75 R CA 0.242 56.344 56.100 0.004 0.000 1.106 75 R CB -0.475 29.864 30.300 0.064 0.000 1.090 75 R HN 0.558 nan 8.270 nan 0.000 0.502 76 N N 1.110 119.761 118.700 -0.083 0.000 2.686 76 N HA -0.171 4.569 4.740 0.000 0.000 0.261 76 N C -1.523 173.878 175.510 -0.182 0.000 1.001 76 N CA 0.959 53.915 53.050 -0.157 0.000 0.764 76 N CB -0.513 37.848 38.487 -0.210 0.000 0.898 76 N HN 0.138 nan 8.380 nan 0.000 0.544 77 S N -0.075 115.503 115.700 -0.202 0.000 2.541 77 S HA 0.692 5.162 4.470 0.000 0.000 0.280 77 S C -0.849 173.396 174.600 -0.591 0.000 1.112 77 S CA -0.787 57.158 58.200 -0.425 0.000 0.925 77 S CB 2.435 65.342 63.200 -0.488 0.000 1.067 77 S HN 0.309 nan 8.310 nan 0.000 0.479 78 L N 2.379 123.213 121.223 -0.649 0.000 2.330 78 L HA 0.851 5.191 4.340 0.000 0.000 0.271 78 L C -1.926 174.663 176.870 -0.468 0.000 1.013 78 L CA -0.312 54.309 54.840 -0.365 0.000 0.816 78 L CB 0.968 42.917 42.059 -0.183 0.000 1.287 78 L HN 0.625 nan 8.230 nan 0.000 0.435 79 F N 1.970 122.125 119.950 0.343 0.000 2.591 79 F HA 0.443 4.970 4.527 0.000 0.000 0.309 79 F C -0.441 175.438 175.800 0.131 0.000 1.098 79 F CA -0.786 57.360 58.000 0.243 0.000 0.937 79 F CB 1.833 40.886 39.000 0.089 0.000 1.250 79 F HN 0.424 nan 8.300 nan 0.000 0.447 80 N N 1.047 119.727 118.700 -0.034 0.000 2.573 80 N HA 0.341 5.081 4.740 0.000 0.000 0.262 80 N C -1.409 173.842 175.510 -0.431 0.000 1.029 80 N CA -0.071 52.701 53.050 -0.464 0.000 0.882 80 N CB 1.412 39.056 38.487 -1.405 0.000 1.204 80 N HN 0.516 nan 8.380 nan 0.000 0.519 81 S N 2.437 117.969 115.700 -0.280 0.000 2.541 81 S HA 0.590 5.060 4.470 0.000 0.000 0.283 81 S C -0.852 173.485 174.600 -0.439 0.000 1.196 81 S CA -0.235 57.787 58.200 -0.296 0.000 1.062 81 S CB 0.762 63.869 63.200 -0.155 0.000 1.009 81 S HN 0.597 nan 8.310 nan 0.000 0.502 82 Q N 1.728 121.560 119.800 0.053 0.000 2.353 82 Q HA 0.512 4.853 4.340 0.000 0.000 0.275 82 Q C -1.404 174.628 176.000 0.053 0.000 1.029 82 Q CA -0.451 55.396 55.803 0.074 0.000 0.848 82 Q CB 1.735 30.490 28.738 0.027 0.000 1.390 82 Q HN 0.774 nan 8.270 nan 0.000 0.401 83 R N 0.587 121.127 120.500 0.067 0.000 2.919 83 R HA 0.525 4.865 4.340 0.000 0.000 0.260 83 R C 0.820 177.143 176.300 0.039 0.000 1.067 83 R CA -0.534 55.588 56.100 0.036 0.000 1.003 83 R CB 1.146 31.459 30.300 0.022 0.000 1.192 83 R HN 0.474 nan 8.270 nan 0.000 0.488 84 V N -0.083 119.842 119.914 0.018 0.000 2.295 84 V HA -0.230 3.890 4.120 0.000 0.000 0.246 84 V C 1.887 178.000 176.094 0.033 0.000 1.049 84 V CA 1.681 63.989 62.300 0.015 0.000 1.024 84 V CB -0.740 31.079 31.823 -0.007 0.000 0.648 84 V HN 0.831 nan 8.190 nan 0.000 0.447 85 E N 0.888 121.104 120.200 0.026 0.000 2.396 85 E HA -0.257 4.093 4.350 0.000 0.000 0.200 85 E C 1.296 177.933 176.600 0.062 0.000 1.023 85 E CA 1.478 57.896 56.400 0.030 0.000 0.857 85 E CB -0.736 28.971 29.700 0.012 0.000 0.775 85 E HN 0.648 nan 8.360 nan 0.000 0.525 86 D N 1.209 121.671 120.400 0.104 0.000 2.347 86 D HA -0.008 4.632 4.640 0.000 0.000 0.213 86 D C 0.032 176.500 176.300 0.281 0.000 0.985 86 D CA 0.416 54.545 54.000 0.214 0.000 0.879 86 D CB -0.070 40.910 40.800 0.300 0.000 0.919 86 D HN 0.050 nan 8.370 nan 0.000 0.526 87 T N 1.468 116.125 114.554 0.172 0.000 2.853 87 T HA 0.449 4.799 4.350 0.000 0.000 0.298 87 T C 0.324 175.113 174.700 0.148 0.000 0.978 87 T CA 0.101 62.300 62.100 0.165 0.000 1.152 87 T CB 0.914 69.837 68.868 0.091 0.000 0.914 87 T HN 0.202 nan 8.240 nan 0.000 0.539 88 A N 3.257 126.190 122.820 0.190 0.000 2.351 88 A HA 0.593 4.913 4.320 0.000 0.000 0.296 88 A C -0.550 177.096 177.584 0.104 0.000 1.028 88 A CA -0.987 51.096 52.037 0.077 0.000 0.575 88 A CB 0.481 19.450 19.000 -0.051 0.000 1.461 88 A HN 0.544 nan 8.150 nan 0.000 0.589 89 T N 1.140 115.682 114.554 -0.020 0.000 2.795 89 T HA 0.595 4.945 4.350 0.000 0.000 0.282 89 T C -1.384 173.202 174.700 -0.189 0.000 0.980 89 T CA 0.412 62.475 62.100 -0.063 0.000 1.012 89 T CB 0.070 68.816 68.868 -0.204 0.000 0.936 89 T HN 0.335 nan 8.240 nan 0.000 0.457 90 Y N 2.670 122.933 120.300 -0.062 0.000 2.341 90 Y HA 0.434 4.984 4.550 0.000 0.000 0.340 90 Y C -0.311 175.710 175.900 0.202 0.000 0.997 90 Y CA -0.942 57.245 58.100 0.144 0.000 1.149 90 Y CB 0.536 39.090 38.460 0.158 0.000 1.171 90 Y HN 0.563 nan 8.280 nan 0.000 0.494 91 Y N 1.998 122.584 120.300 0.477 0.000 2.377 91 Y HA 0.522 5.072 4.550 0.000 0.000 0.339 91 Y C 0.085 176.050 175.900 0.107 0.000 1.011 91 Y CA -1.363 56.948 58.100 0.353 0.000 1.093 91 Y CB 1.258 39.995 38.460 0.462 0.000 1.201 91 Y HN 0.664 nan 8.280 nan 0.000 0.455 92 c N 1.027 119.555 118.600 -0.120 0.000 2.382 92 c HA 1.018 5.588 4.570 0.000 0.000 0.327 92 c C -0.086 173.778 174.090 -0.378 0.000 1.250 92 c CA -0.836 55.053 56.329 -0.734 0.000 1.707 92 c CB 0.039 41.728 42.510 -1.368 0.000 2.272 92 c HN 1.006 nan 8.230 nan 0.000 0.506 93 A N 3.071 125.618 122.820 -0.456 0.000 2.539 93 A HA 0.812 5.132 4.320 0.000 0.000 0.296 93 A C -0.578 176.818 177.584 -0.312 0.000 1.073 93 A CA -0.713 51.067 52.037 -0.428 0.000 0.700 93 A CB 1.070 19.479 19.000 -0.986 0.000 1.296 93 A HN 0.996 nan 8.150 nan 0.000 0.405 94 R N 1.394 121.758 120.500 -0.226 0.000 2.347 94 R HA 0.411 4.751 4.340 0.000 0.000 0.304 94 R C -0.861 175.329 176.300 -0.185 0.000 1.072 94 R CA -0.162 55.806 56.100 -0.219 0.000 0.980 94 R CB 0.315 30.332 30.300 -0.471 0.000 0.986 94 R HN 0.504 nan 8.270 nan 0.000 0.448 95 V N 5.149 125.024 119.914 -0.065 0.000 2.470 95 V HA -0.003 4.117 4.120 0.000 0.000 0.276 95 V C 0.839 176.932 176.094 -0.000 0.000 1.040 95 V CA -0.097 62.191 62.300 -0.020 0.000 1.008 95 V CB 0.951 32.821 31.823 0.078 0.000 0.990 95 V HN 0.982 nan 8.190 nan 0.000 0.477 96 S N 3.297 118.974 115.700 -0.038 0.000 2.587 96 S HA 0.074 4.544 4.470 0.000 0.000 0.260 96 S C 0.627 175.175 174.600 -0.086 0.000 1.353 96 S CA 0.193 58.332 58.200 -0.101 0.000 0.995 96 S CB 0.740 63.934 63.200 -0.011 0.000 0.912 96 S HN 0.884 nan 8.310 nan 0.000 0.568 97 D N -0.650 119.587 120.400 -0.270 0.000 2.431 97 D HA 0.177 4.817 4.640 0.000 0.000 0.213 97 D C 0.041 176.303 176.300 -0.064 0.000 1.130 97 D CA -0.345 53.568 54.000 -0.145 0.000 0.834 97 D CB -0.430 40.300 40.800 -0.117 0.000 0.985 97 D HN 0.409 nan 8.370 nan 0.000 0.504 98 F N -1.321 118.620 119.950 -0.015 0.000 2.594 98 F HA 0.750 5.277 4.527 0.000 0.000 0.335 98 F C 1.577 177.347 175.800 -0.051 0.000 1.058 98 F CA -1.433 56.550 58.000 -0.029 0.000 0.981 98 F CB 0.662 39.650 39.000 -0.019 0.000 1.289 98 F HN -0.003 nan 8.300 nan 0.000 0.490 99 G N 0.402 109.297 108.800 0.159 0.000 4.982 99 G HA2 -0.281 3.680 3.960 0.000 0.000 0.351 99 G HA3 -0.281 3.680 3.960 0.000 0.000 0.351 99 G C -1.671 173.230 174.900 0.001 0.000 1.462 99 G CA 0.319 45.426 45.100 0.011 0.000 1.248 99 G HN 0.854 nan 8.290 nan 0.000 0.842 100 P HA 0.444 nan 4.420 nan 0.000 0.276 100 P C -0.233 177.066 177.300 -0.003 0.000 1.261 100 P CA 0.815 63.838 63.100 -0.128 0.000 0.800 100 P CB 1.039 32.447 31.700 -0.487 0.000 1.066 101 D N -1.485 118.874 120.400 -0.068 0.000 2.504 101 D HA 0.120 4.760 4.640 0.000 0.000 0.276 101 D C -0.242 175.867 176.300 -0.319 0.000 1.073 101 D CA 0.403 54.304 54.000 -0.165 0.000 0.905 101 D CB -0.311 40.341 40.800 -0.247 0.000 1.350 101 D HN 0.230 nan 8.370 nan 0.000 0.496 102 F N -0.072 119.878 119.950 -0.000 0.000 2.529 102 F HA 0.548 5.075 4.527 0.000 0.000 0.320 102 F C -0.937 174.940 175.800 0.129 0.000 1.118 102 F CA -1.083 56.958 58.000 0.068 0.000 0.915 102 F CB 1.647 40.582 39.000 -0.109 0.000 1.161 102 F HN -0.228 nan 8.300 nan 0.000 0.445 103 W N 1.149 122.495 121.300 0.077 0.000 2.719 103 W HA 0.733 5.393 4.660 0.000 0.000 0.352 103 W C 0.302 176.872 176.519 0.085 0.000 1.085 103 W CA -1.429 55.934 57.345 0.030 0.000 1.187 103 W CB 1.120 30.531 29.460 -0.080 0.000 1.417 103 W HN 0.644 nan 8.180 nan 0.000 0.557 104 G N -0.081 108.929 108.800 0.349 0.000 2.522 104 G HA2 0.263 4.223 3.960 0.000 0.000 0.304 104 G HA3 0.263 4.223 3.960 0.000 0.000 0.304 104 G C 0.052 175.191 174.900 0.398 0.000 1.210 104 G CA -0.534 44.732 45.100 0.276 0.000 0.960 104 G HN 0.562 nan 8.290 nan 0.000 0.497 105 Q N -0.432 119.551 119.800 0.305 0.000 2.472 105 Q HA 0.221 4.561 4.340 0.000 0.000 0.208 105 Q C 1.299 177.507 176.000 0.345 0.000 0.958 105 Q CA 0.522 56.530 55.803 0.342 0.000 0.932 105 Q CB 0.041 28.899 28.738 0.201 0.000 1.007 105 Q HN 1.004 nan 8.270 nan 0.000 0.508 106 G N 0.721 109.686 108.800 0.276 0.000 2.787 106 G HA2 -0.224 3.736 3.960 0.000 0.000 0.685 106 G HA3 -0.224 3.736 3.960 0.000 0.000 0.685 106 G C -0.655 174.255 174.900 0.016 0.000 1.437 106 G CA -0.193 44.893 45.100 -0.023 0.000 0.872 106 G HN 0.121 nan 8.290 nan 0.000 0.566 107 T N -0.162 114.425 114.554 0.054 0.000 2.861 107 T HA 0.561 4.912 4.350 0.000 0.000 0.287 107 T C -0.227 174.522 174.700 0.081 0.000 1.003 107 T CA -0.379 61.770 62.100 0.082 0.000 0.977 107 T CB 1.201 70.142 68.868 0.122 0.000 0.996 107 T HN 1.548 nan 8.240 nan 0.000 0.448 108 L N 6.005 127.265 121.223 0.061 0.000 2.331 108 L HA 0.674 5.014 4.340 0.000 0.000 0.278 108 L C -0.970 175.949 176.870 0.083 0.000 1.106 108 L CA 0.075 54.961 54.840 0.078 0.000 0.824 108 L CB 0.903 42.998 42.059 0.060 0.000 1.142 108 L HN 0.454 nan 8.230 nan 0.000 0.443 109 V N 5.256 125.248 119.914 0.130 0.000 2.380 109 V HA 0.472 4.592 4.120 0.000 0.000 0.286 109 V C -0.053 176.103 176.094 0.104 0.000 1.015 109 V CA -0.359 61.992 62.300 0.085 0.000 0.834 109 V CB 1.284 33.133 31.823 0.043 0.000 1.009 109 V HN 0.948 nan 8.190 nan 0.000 0.428 110 S N 3.390 119.130 115.700 0.067 0.000 2.690 110 S HA 0.829 5.299 4.470 0.000 0.000 0.291 110 S C -0.454 174.174 174.600 0.046 0.000 1.138 110 S CA -0.678 57.564 58.200 0.069 0.000 1.013 110 S CB 2.168 65.414 63.200 0.077 0.000 1.053 110 S HN 0.455 nan 8.310 nan 0.000 0.539 111 V N 2.207 122.144 119.914 0.039 0.000 2.735 111 V HA 0.435 4.555 4.120 0.000 0.000 0.276 111 V C -0.609 175.480 176.094 -0.007 0.000 1.083 111 V CA -0.546 61.764 62.300 0.016 0.000 0.923 111 V CB 1.210 33.048 31.823 0.025 0.000 1.053 111 V HN 1.134 nan 8.190 nan 0.000 0.471 112 T N 0.214 114.750 114.554 -0.030 0.000 2.762 112 T HA 0.511 4.862 4.350 0.000 0.000 0.301 112 T C 0.247 174.885 174.700 -0.103 0.000 1.299 112 T CA -0.274 61.778 62.100 -0.080 0.000 1.005 112 T CB 2.112 70.901 68.868 -0.133 0.000 1.377 112 T HN 0.151 nan 8.240 nan 0.000 0.504 113 S N -0.186 115.431 115.700 -0.138 0.000 2.559 113 S HA 0.509 4.979 4.470 0.000 0.000 0.226 113 S C 1.062 175.535 174.600 -0.211 0.000 1.000 113 S CA -0.080 58.042 58.200 -0.130 0.000 0.948 113 S CB 0.014 63.160 63.200 -0.091 0.000 0.870 113 S HN 1.117 nan 8.310 nan 0.000 0.497 114 A N 1.828 124.428 122.820 -0.367 0.000 2.563 114 A HA 0.292 4.612 4.320 0.000 0.000 0.256 114 A C 1.052 178.264 177.584 -0.620 0.000 1.056 114 A CA 0.270 51.896 52.037 -0.685 0.000 0.775 114 A CB 0.013 18.173 19.000 -1.400 0.000 0.973 114 A HN 0.318 nan 8.150 nan 0.000 0.516 115 S N 1.173 116.686 115.700 -0.312 0.000 2.566 115 S HA 0.326 4.796 4.470 0.000 0.000 0.166 115 S C 0.520 175.213 174.600 0.155 0.000 0.811 115 S CA 0.907 59.069 58.200 -0.063 0.000 0.940 115 S CB 0.312 63.510 63.200 -0.004 0.000 0.768 115 S HN 0.807 nan 8.310 nan 0.000 0.534 116 T N 1.740 116.419 114.554 0.209 0.000 3.824 116 T HA 0.230 4.580 4.350 0.000 0.000 0.232 116 T C -0.688 174.189 174.700 0.294 0.000 0.927 116 T CA -0.436 61.879 62.100 0.358 0.000 1.620 116 T CB 0.602 69.618 68.868 0.247 0.000 0.762 116 T HN 0.147 nan 8.240 nan 0.000 0.619 117 K N 0.953 121.529 120.400 0.292 0.000 2.149 117 K HA 0.602 4.922 4.320 0.000 0.000 0.245 117 K C 0.603 177.375 176.600 0.285 0.000 1.024 117 K CA -0.188 56.234 56.287 0.224 0.000 0.899 117 K CB 0.551 33.152 32.500 0.168 0.000 1.038 117 K HN 0.474 nan 8.250 nan 0.000 0.496 118 G N 1.807 110.726 108.800 0.199 0.000 2.417 118 G HA2 0.399 4.359 3.960 0.000 0.000 0.334 118 G HA3 0.399 4.359 3.960 0.000 0.000 0.334 118 G C -2.631 172.318 174.900 0.082 0.000 1.150 118 G CA -1.399 43.812 45.100 0.184 0.000 0.923 118 G HN 0.466 nan 8.290 nan 0.000 0.485 119 P HA 0.190 nan 4.420 nan 0.000 0.276 119 P C -0.130 177.109 177.300 -0.101 0.000 1.243 119 P CA -0.103 62.960 63.100 -0.061 0.000 0.768 119 P CB 1.331 32.871 31.700 -0.268 0.000 0.856 120 S N 1.913 117.547 115.700 -0.108 0.000 2.584 120 S HA 0.335 4.805 4.470 0.000 0.000 0.273 120 S C 0.219 174.538 174.600 -0.470 0.000 1.311 120 S CA -0.507 57.503 58.200 -0.315 0.000 1.034 120 S CB 0.713 63.731 63.200 -0.304 0.000 0.939 120 S HN 0.285 nan 8.310 nan 0.000 0.513 121 V N 4.000 123.537 119.914 -0.629 0.000 2.409 121 V HA 0.462 4.582 4.120 0.000 0.000 0.290 121 V C -1.165 174.603 176.094 -0.543 0.000 1.017 121 V CA -0.530 61.496 62.300 -0.457 0.000 0.841 121 V CB 0.480 32.147 31.823 -0.260 0.000 1.003 121 V HN 0.721 nan 8.190 nan 0.000 0.426 122 F N 6.189 126.143 119.950 0.006 0.000 2.470 122 F HA 0.673 5.200 4.527 0.000 0.000 0.329 122 F C -2.020 173.794 175.800 0.024 0.000 1.072 122 F CA -2.809 55.200 58.000 0.014 0.000 0.989 122 F CB 1.687 40.698 39.000 0.017 0.000 1.193 122 F HN 0.262 nan 8.300 nan 0.000 0.481 123 P HA 0.280 nan 4.420 nan 0.000 0.279 123 P C -1.139 176.248 177.300 0.145 0.000 1.239 123 P CA -0.140 63.056 63.100 0.160 0.000 0.789 123 P CB 1.413 33.194 31.700 0.135 0.000 0.933 124 L N 2.773 124.076 121.223 0.134 0.000 2.318 124 L HA 0.697 5.037 4.340 0.000 0.000 0.277 124 L C 0.134 177.046 176.870 0.070 0.000 1.008 124 L CA -0.493 54.403 54.840 0.092 0.000 0.846 124 L CB 1.371 43.482 42.059 0.087 0.000 1.220 124 L HN 0.449 nan 8.230 nan 0.000 0.423 125 A N 4.901 127.749 122.820 0.046 0.000 2.486 125 A HA 0.905 5.225 4.320 0.000 0.000 0.300 125 A C -2.556 175.036 177.584 0.013 0.000 1.048 125 A CA -0.971 51.083 52.037 0.029 0.000 0.696 125 A CB 1.446 20.471 19.000 0.042 0.000 1.278 125 A HN 0.482 nan 8.150 nan 0.000 0.405 126 P HA 0.381 nan 4.420 nan 0.000 0.274 126 P C 0.622 177.922 177.300 0.001 0.000 1.256 126 P CA -0.456 62.642 63.100 -0.004 0.000 0.795 126 P CB 0.553 32.247 31.700 -0.010 0.000 1.038 127 C N -0.028 119.271 119.300 -0.002 0.000 5.963 127 C HA -0.006 4.454 4.460 0.000 0.000 0.291 127 C C 2.544 177.536 174.990 0.002 0.000 1.257 127 C CA 1.164 60.182 59.018 -0.000 0.000 1.890 127 C CB -1.425 26.313 27.740 -0.003 0.000 2.034 127 C HN 0.691 nan 8.230 nan 0.000 0.415 128 S N -1.758 113.942 115.700 0.000 0.000 2.653 128 S HA 0.096 4.566 4.470 0.000 0.000 0.259 128 S C 1.702 176.302 174.600 -0.000 0.000 1.076 128 S CA -0.348 57.853 58.200 0.002 0.000 1.051 128 S CB -0.154 63.047 63.200 0.002 0.000 0.994 128 S HN 0.505 nan 8.310 nan 0.000 0.552 129 R N 2.060 122.558 120.500 -0.002 0.000 2.064 129 R HA 0.105 4.445 4.340 0.000 0.000 0.228 129 R C 0.748 177.045 176.300 -0.005 0.000 1.144 129 R CA 1.266 57.364 56.100 -0.004 0.000 0.932 129 R CB -0.382 29.915 30.300 -0.005 0.000 0.833 129 R HN 0.255 nan 8.270 nan 0.000 0.429 134 S N 1.376 117.075 115.700 -0.002 0.000 2.667 134 S HA 0.432 4.902 4.470 0.000 0.000 0.251 134 S C 0.072 174.671 174.600 -0.003 0.000 1.075 134 S CA -0.470 57.730 58.200 -0.000 0.000 1.130 134 S CB 0.105 63.305 63.200 0.001 0.000 0.795 134 S HN 0.420 nan 8.310 nan 0.000 0.462 135 E N 0.873 121.069 120.200 -0.006 0.000 2.285 135 E HA 0.366 4.716 4.350 0.000 0.000 0.254 135 E C 0.612 177.207 176.600 -0.007 0.000 1.011 135 E CA -0.248 56.147 56.400 -0.008 0.000 0.873 135 E CB 1.274 30.966 29.700 -0.013 0.000 1.229 135 E HN 0.413 nan 8.360 nan 0.000 0.422 136 S N -1.144 114.551 115.700 -0.008 0.000 2.501 136 S HA 0.037 4.507 4.470 0.000 0.000 0.220 136 S C 0.569 175.162 174.600 -0.012 0.000 0.997 136 S CA 0.109 58.305 58.200 -0.006 0.000 0.919 136 S CB 0.307 63.505 63.200 -0.004 0.000 0.778 136 S HN 0.355 nan 8.310 nan 0.000 0.523 137 T N 1.608 116.150 114.554 -0.021 0.000 3.505 137 T HA 0.626 4.976 4.350 0.000 0.000 0.308 137 T C -0.232 174.439 174.700 -0.047 0.000 0.767 137 T CA -0.303 61.775 62.100 -0.036 0.000 1.194 137 T CB 0.832 69.680 68.868 -0.033 0.000 0.997 137 T HN 0.505 nan 8.240 nan 0.000 0.504 138 A N 2.084 124.870 122.820 -0.057 0.000 2.250 138 A HA 0.970 5.290 4.320 0.000 0.000 0.283 138 A C 0.427 177.954 177.584 -0.095 0.000 1.206 138 A CA -0.500 51.501 52.037 -0.060 0.000 0.840 138 A CB 0.290 19.261 19.000 -0.049 0.000 1.220 138 A HN 0.964 nan 8.150 nan 0.000 0.505 139 A N -0.708 122.060 122.820 -0.088 0.000 2.350 139 A HA 0.706 5.026 4.320 0.000 0.000 0.324 139 A C -0.700 176.812 177.584 -0.119 0.000 1.118 139 A CA -0.453 51.515 52.037 -0.115 0.000 0.783 139 A CB 0.690 19.650 19.000 -0.067 0.000 1.236 139 A HN 0.719 nan 8.150 nan 0.000 0.457 140 L N 1.180 122.293 121.223 -0.184 0.000 2.341 140 L HA 0.903 5.244 4.340 0.000 0.000 0.267 140 L C 0.482 177.331 176.870 -0.034 0.000 1.009 140 L CA -0.628 54.144 54.840 -0.114 0.000 0.819 140 L CB 2.501 44.438 42.059 -0.203 0.000 1.323 140 L HN 0.981 nan 8.230 nan 0.000 0.425 141 G N -0.009 108.902 108.800 0.185 0.000 2.495 141 G HA2 0.481 4.441 3.960 0.000 0.000 0.294 141 G HA3 0.481 4.441 3.960 0.000 0.000 0.294 141 G C -2.211 172.919 174.900 0.383 0.000 1.397 141 G CA -0.376 44.968 45.100 0.406 0.000 0.790 141 G HN 0.567 nan 8.290 nan 0.000 0.486 142 c N -0.130 118.674 118.600 0.339 0.000 2.408 142 c HA 0.668 5.238 4.570 0.000 0.000 0.321 142 c C -0.265 173.897 174.090 0.119 0.000 1.245 142 c CA -0.556 55.858 56.329 0.142 0.000 1.523 142 c CB 0.686 43.170 42.510 -0.043 0.000 2.178 142 c HN 0.725 nan 8.230 nan 0.000 0.488 143 L N 5.103 126.398 121.223 0.120 0.000 2.272 143 L HA 0.486 4.826 4.340 0.000 0.000 0.284 143 L C -0.270 176.665 176.870 0.109 0.000 1.045 143 L CA 0.229 55.154 54.840 0.142 0.000 0.842 143 L CB 0.647 42.834 42.059 0.213 0.000 1.224 143 L HN 0.526 nan 8.230 nan 0.000 0.430 144 V N 5.946 125.906 119.914 0.076 0.000 2.223 144 V HA 0.185 4.305 4.120 0.000 0.000 0.249 144 V C 0.780 176.971 176.094 0.163 0.000 1.233 144 V CA -0.336 61.979 62.300 0.026 0.000 1.131 144 V CB -0.414 31.370 31.823 -0.064 0.000 1.298 144 V HN 0.707 nan 8.190 nan 0.000 0.498 145 K N 2.716 123.215 120.400 0.165 0.000 2.126 145 K HA 0.156 4.476 4.320 0.000 0.000 0.257 145 K C 0.066 176.807 176.600 0.235 0.000 1.007 145 K CA -0.577 55.851 56.287 0.235 0.000 0.928 145 K CB 0.480 33.178 32.500 0.331 0.000 1.013 145 K HN 0.635 nan 8.250 nan 0.000 0.473 146 D N 2.327 122.849 120.400 0.203 0.000 2.971 146 D HA -0.251 4.389 4.640 0.000 0.000 0.212 146 D C -0.828 175.592 176.300 0.200 0.000 1.243 146 D CA 1.251 55.343 54.000 0.152 0.000 0.781 146 D CB -1.252 39.621 40.800 0.122 0.000 0.894 146 D HN 0.454 nan 8.370 nan 0.000 0.392 147 Y N -0.975 119.376 120.300 0.085 0.000 2.633 147 Y HA 0.812 5.362 4.550 0.000 0.000 0.339 147 Y C -1.030 175.020 175.900 0.250 0.000 1.045 147 Y CA -1.914 56.205 58.100 0.032 0.000 1.098 147 Y CB 1.641 39.941 38.460 -0.267 0.000 1.296 147 Y HN 0.002 nan 8.280 nan 0.000 0.494 148 F N 2.336 122.384 119.950 0.163 0.000 2.680 148 F HA 0.578 5.105 4.527 0.000 0.000 0.315 148 F C -3.241 172.771 175.800 0.353 0.000 1.099 148 F CA -1.702 56.426 58.000 0.214 0.000 1.033 148 F CB 1.979 41.078 39.000 0.166 0.000 1.285 148 F HN 0.495 nan 8.300 nan 0.000 0.457 149 P HA 0.294 nan 4.420 nan 0.000 0.304 149 P C -0.948 176.193 177.300 -0.266 0.000 1.310 149 P CA -0.286 62.259 63.100 -0.925 0.000 0.796 149 P CB 1.437 32.464 31.700 -1.120 0.000 1.297 150 E N 0.185 120.056 120.200 -0.549 0.000 2.409 150 E HA 0.170 4.520 4.350 0.000 0.000 0.257 150 E C -1.751 174.799 176.600 -0.084 0.000 1.150 150 E CA -0.758 55.469 56.400 -0.288 0.000 0.942 150 E CB -0.324 29.079 29.700 -0.495 0.000 0.979 150 E HN 0.456 nan 8.360 nan 0.000 0.447 151 P HA 0.367 nan 4.420 nan 0.000 0.290 151 P C -1.028 176.328 177.300 0.093 0.000 1.307 151 P CA -0.622 62.502 63.100 0.039 0.000 0.948 151 P CB 1.584 33.277 31.700 -0.010 0.000 1.312 152 V N -0.036 119.875 119.914 -0.006 0.000 2.769 152 V HA 0.459 4.579 4.120 0.000 0.000 0.312 152 V C -0.102 175.947 176.094 -0.074 0.000 1.061 152 V CA -0.240 61.976 62.300 -0.141 0.000 0.931 152 V CB 2.175 33.692 31.823 -0.510 0.000 1.010 152 V HN 0.603 nan 8.190 nan 0.000 0.433 153 T N 3.835 118.344 114.554 -0.074 0.000 2.779 153 T HA 0.698 5.048 4.350 0.000 0.000 0.280 153 T C -0.429 174.232 174.700 -0.065 0.000 0.987 153 T CA -0.253 61.820 62.100 -0.045 0.000 0.966 153 T CB 1.521 70.368 68.868 -0.036 0.000 0.933 153 T HN 0.371 nan 8.240 nan 0.000 0.442 163 S N 0.072 115.793 115.700 0.035 0.000 3.477 163 S HA -0.200 4.270 4.470 0.000 0.000 0.357 163 S C 1.511 176.131 174.600 0.033 0.000 1.083 163 S CA 1.546 59.756 58.200 0.016 0.000 1.042 163 S CB -1.318 61.885 63.200 0.006 0.000 0.911 163 S HN 1.106 nan 8.310 nan 0.000 0.490 164 G N -0.874 107.964 108.800 0.064 0.000 2.213 164 G HA2 -0.100 3.860 3.960 0.000 0.000 0.226 164 G HA3 -0.100 3.860 3.960 0.000 0.000 0.226 164 G C 0.910 175.857 174.900 0.078 0.000 0.992 164 G CA 0.919 46.060 45.100 0.070 0.000 0.632 164 G HN 1.505 nan 8.290 nan 0.000 0.511 165 A N 0.465 123.333 122.820 0.080 0.000 1.829 165 A HA 0.360 4.680 4.320 0.000 0.000 0.216 165 A C 1.516 179.152 177.584 0.086 0.000 1.207 165 A CA 1.426 53.505 52.037 0.069 0.000 0.622 165 A CB -0.521 18.516 19.000 0.061 0.000 0.846 165 A HN 1.231 nan 8.150 nan 0.000 0.447 166 L N 0.477 121.775 121.223 0.125 0.000 2.559 166 L HA 0.060 4.400 4.340 0.000 0.000 0.274 166 L C 0.668 177.607 176.870 0.115 0.000 1.205 166 L CA 0.712 55.627 54.840 0.126 0.000 0.907 166 L CB 0.842 43.014 42.059 0.189 0.000 1.153 166 L HN 0.542 nan 8.230 nan 0.000 0.490 167 T N 0.537 115.127 114.554 0.059 0.000 3.105 167 T HA 0.056 4.406 4.350 0.000 0.000 0.257 167 T C 0.566 175.267 174.700 0.001 0.000 0.949 167 T CA -0.173 61.953 62.100 0.043 0.000 0.959 167 T CB 0.445 69.335 68.868 0.036 0.000 1.205 167 T HN 0.494 nan 8.240 nan 0.000 0.496 168 S N 1.384 117.079 115.700 -0.009 0.000 2.548 168 S HA 0.559 5.029 4.470 0.000 0.000 0.277 168 S C 0.728 175.294 174.600 -0.058 0.000 1.315 168 S CA 0.482 58.665 58.200 -0.028 0.000 1.050 168 S CB 0.442 63.631 63.200 -0.017 0.000 0.918 168 S HN 0.887 nan 8.310 nan 0.000 0.497 172 H N 2.098 121.173 119.070 0.007 0.000 3.162 172 H HA 0.478 5.034 4.556 0.000 0.000 0.309 172 H C -0.861 174.531 175.328 0.107 0.000 1.156 172 H CA -0.276 55.760 56.048 -0.021 0.000 1.586 172 H CB 1.661 31.369 29.762 -0.090 0.000 1.740 172 H HN 0.620 nan 8.280 nan 0.000 0.525 173 T N 6.574 121.348 114.554 0.367 0.000 2.747 173 T HA 0.214 4.564 4.350 0.000 0.000 0.301 173 T C 0.431 175.317 174.700 0.309 0.000 0.952 173 T CA -0.256 62.056 62.100 0.354 0.000 0.983 173 T CB -0.435 68.584 68.868 0.253 0.000 0.930 173 T HN 0.189 nan 8.240 nan 0.000 0.494 174 F N 3.831 123.860 119.950 0.131 0.000 2.485 174 F HA 0.320 4.847 4.527 0.000 0.000 0.327 174 F C -1.603 174.263 175.800 0.111 0.000 1.203 174 F CA -2.062 55.988 58.000 0.084 0.000 1.295 174 F CB -0.341 38.652 39.000 -0.011 0.000 1.191 174 F HN 0.327 nan 8.300 nan 0.000 0.588 175 P HA 0.258 nan 4.420 nan 0.000 0.276 175 P C -1.115 176.319 177.300 0.224 0.000 1.230 175 P CA -0.355 62.868 63.100 0.205 0.000 0.776 175 P CB 0.702 32.498 31.700 0.160 0.000 0.888 176 A N 3.179 126.129 122.820 0.217 0.000 2.498 176 A HA 0.217 4.537 4.320 0.000 0.000 0.239 176 A C 0.114 177.843 177.584 0.241 0.000 1.068 176 A CA -0.070 52.119 52.037 0.254 0.000 0.766 176 A CB -0.066 19.103 19.000 0.282 0.000 1.003 176 A HN 0.460 nan 8.150 nan 0.000 0.497 177 V N 4.614 124.645 119.914 0.194 0.000 2.439 177 V HA 0.449 4.569 4.120 0.000 0.000 0.282 177 V C -0.388 175.724 176.094 0.030 0.000 1.039 177 V CA -0.765 61.601 62.300 0.111 0.000 0.913 177 V CB 1.204 33.068 31.823 0.068 0.000 0.983 177 V HN 0.850 nan 8.190 nan 0.000 0.460 178 L N 7.245 128.427 121.223 -0.068 0.000 2.328 178 L HA 0.436 4.776 4.340 0.000 0.000 0.280 178 L C 0.438 177.182 176.870 -0.210 0.000 1.111 178 L CA 0.499 55.131 54.840 -0.347 0.000 0.909 178 L CB 0.273 42.102 42.059 -0.383 0.000 1.277 178 L HN 0.816 nan 8.230 nan 0.000 0.433 179 Q N 1.481 121.173 119.800 -0.181 0.000 2.540 179 Q HA 0.171 4.511 4.340 0.000 0.000 0.256 179 Q C 0.864 176.800 176.000 -0.107 0.000 1.084 179 Q CA 0.545 56.286 55.803 -0.104 0.000 0.956 179 Q CB 0.609 29.305 28.738 -0.070 0.000 1.303 179 Q HN 0.858 nan 8.270 nan 0.000 0.509 183 G N 1.388 110.113 108.800 -0.125 0.000 2.271 183 G HA2 -0.304 3.656 3.960 0.000 0.000 0.277 183 G HA3 -0.304 3.656 3.960 0.000 0.000 0.277 183 G C 0.098 174.907 174.900 -0.152 0.000 1.004 183 G CA 1.300 46.306 45.100 -0.158 0.000 0.679 183 G HN 0.809 nan 8.290 nan 0.000 0.540 184 L N -0.400 120.740 121.223 -0.139 0.000 2.307 184 L HA 0.561 4.901 4.340 0.000 0.000 0.284 184 L C 0.394 177.151 176.870 -0.188 0.000 1.023 184 L CA -1.415 53.387 54.840 -0.064 0.000 0.810 184 L CB 0.992 43.046 42.059 -0.008 0.000 1.231 184 L HN 0.054 nan 8.230 nan 0.000 0.423 185 Y N 1.030 121.169 120.300 -0.268 0.000 2.299 185 Y HA 0.388 4.938 4.550 0.000 0.000 0.335 185 Y C 0.664 176.324 175.900 -0.400 0.000 1.287 185 Y CA 0.029 57.853 58.100 -0.461 0.000 1.424 185 Y CB 1.295 39.231 38.460 -0.873 0.000 1.326 185 Y HN 0.492 nan 8.280 nan 0.000 0.567 186 S N 1.220 116.961 115.700 0.069 0.000 2.550 186 S HA 0.756 5.226 4.470 0.000 0.000 0.270 186 S C -1.776 172.997 174.600 0.288 0.000 1.145 186 S CA -0.828 57.521 58.200 0.249 0.000 0.852 186 S CB 1.818 65.109 63.200 0.152 0.000 1.119 186 S HN 0.545 nan 8.310 nan 0.000 0.465 187 L N -0.985 120.415 121.223 0.296 0.000 2.568 187 L HA 0.968 5.309 4.340 0.000 0.000 0.257 187 L C -0.725 176.241 176.870 0.160 0.000 1.024 187 L CA -0.470 54.506 54.840 0.226 0.000 0.854 187 L CB 1.365 43.586 42.059 0.270 0.000 1.460 187 L HN 0.495 nan 8.230 nan 0.000 0.409 188 S N -0.212 115.570 115.700 0.137 0.000 2.677 188 S HA 0.882 5.352 4.470 0.000 0.000 0.304 188 S C -0.874 173.868 174.600 0.238 0.000 1.108 188 S CA -0.598 57.668 58.200 0.109 0.000 0.944 188 S CB 1.652 64.817 63.200 -0.058 0.000 1.127 188 S HN 0.862 nan 8.310 nan 0.000 0.511 189 S N 1.257 117.124 115.700 0.280 0.000 2.653 189 S HA 0.530 5.000 4.470 0.000 0.000 0.268 189 S C -1.048 173.836 174.600 0.474 0.000 1.153 189 S CA -0.637 57.820 58.200 0.429 0.000 1.036 189 S CB 0.149 63.609 63.200 0.434 0.000 1.103 189 S HN 0.742 nan 8.310 nan 0.000 0.466 190 V N 2.331 122.448 119.914 0.339 0.000 2.881 190 V HA 0.972 5.092 4.120 0.000 0.000 0.316 190 V C -0.282 175.749 176.094 -0.104 0.000 1.070 190 V CA -0.797 61.579 62.300 0.128 0.000 0.976 190 V CB 1.666 33.541 31.823 0.086 0.000 1.038 190 V HN 0.770 nan 8.190 nan 0.000 0.446 191 V N 2.351 122.013 119.914 -0.421 0.000 2.447 191 V HA 0.537 4.657 4.120 0.000 0.000 0.292 191 V C 0.058 175.912 176.094 -0.400 0.000 1.021 191 V CA 0.340 62.306 62.300 -0.556 0.000 0.850 191 V CB 1.504 32.638 31.823 -1.148 0.000 1.005 191 V HN 1.335 nan 8.190 nan 0.000 0.426 192 T N 6.579 120.996 114.554 -0.228 0.000 2.834 192 T HA 0.577 4.927 4.350 0.000 0.000 0.298 192 T C -0.384 174.197 174.700 -0.198 0.000 0.966 192 T CA 0.560 62.554 62.100 -0.176 0.000 1.141 192 T CB 0.339 69.157 68.868 -0.083 0.000 0.905 192 T HN 1.691 nan 8.240 nan 0.000 0.535 193 V N 3.152 122.934 119.914 -0.220 0.000 3.147 193 V HA 0.809 4.929 4.120 0.000 0.000 0.306 193 V C -2.957 173.073 176.094 -0.106 0.000 1.209 193 V CA -2.719 59.476 62.300 -0.175 0.000 1.023 193 V CB 2.061 33.692 31.823 -0.320 0.000 1.059 193 V HN 0.682 nan 8.190 nan 0.000 0.435 194 P HA 0.109 nan 4.420 nan 0.000 0.271 194 P C 0.873 178.177 177.300 0.008 0.000 1.233 194 P CA 0.622 63.719 63.100 -0.006 0.000 0.764 194 P CB 1.485 33.196 31.700 0.018 0.000 0.825 195 S N 2.082 117.780 115.700 -0.004 0.000 2.547 195 S HA -0.117 4.353 4.470 0.000 0.000 0.235 195 S C 1.693 176.309 174.600 0.028 0.000 0.980 195 S CA 1.150 59.355 58.200 0.008 0.000 0.941 195 S CB -0.865 62.333 63.200 -0.002 0.000 0.763 195 S HN 0.536 nan 8.310 nan 0.000 0.532 196 S N 1.388 117.104 115.700 0.027 0.000 2.335 196 S HA 0.011 4.481 4.470 0.000 0.000 0.216 196 S C 1.751 176.376 174.600 0.042 0.000 1.032 196 S CA 1.143 59.360 58.200 0.029 0.000 1.000 196 S CB -1.203 62.010 63.200 0.022 0.000 0.928 196 S HN 0.462 nan 8.310 nan 0.000 0.434 197 S N 0.487 116.219 115.700 0.055 0.000 2.685 197 S HA 0.351 4.821 4.470 0.000 0.000 0.240 197 S C 0.996 175.662 174.600 0.110 0.000 0.967 197 S CA -0.427 57.811 58.200 0.063 0.000 1.009 197 S CB -0.664 62.569 63.200 0.054 0.000 0.776 197 S HN 0.419 nan 8.310 nan 0.000 0.467 198 L N 1.395 122.696 121.223 0.129 0.000 2.072 198 L HA 0.303 4.643 4.340 0.000 0.000 0.205 198 L C 1.980 178.957 176.870 0.179 0.000 1.079 198 L CA 1.735 56.708 54.840 0.221 0.000 0.752 198 L CB -0.723 41.418 42.059 0.136 0.000 0.906 198 L HN 0.414 nan 8.230 nan 0.000 0.436 199 G N -0.989 107.870 108.800 0.099 0.000 3.379 199 G HA2 0.224 4.184 3.960 0.000 0.000 0.253 199 G HA3 0.224 4.184 3.960 0.000 0.000 0.253 199 G C 0.156 175.080 174.900 0.040 0.000 1.262 199 G CA 0.564 45.705 45.100 0.068 0.000 0.959 199 G HN 0.440 nan 8.290 nan 0.000 0.524 206 Y N 1.487 121.876 120.300 0.149 0.000 2.332 206 Y HA 0.600 5.150 4.550 0.000 0.000 0.326 206 Y C 0.375 176.476 175.900 0.335 0.000 0.978 206 Y CA -0.722 57.542 58.100 0.274 0.000 1.205 206 Y CB 1.937 40.536 38.460 0.231 0.000 1.131 206 Y HN 0.528 nan 8.280 nan 0.000 0.462 207 T N 2.845 117.668 114.554 0.447 0.000 2.881 207 T HA 0.419 4.769 4.350 0.000 0.000 0.291 207 T C -0.448 174.144 174.700 -0.180 0.000 0.990 207 T CA -0.734 61.442 62.100 0.128 0.000 0.976 207 T CB 0.343 69.237 68.868 0.044 0.000 0.970 207 T HN 0.746 nan 8.240 nan 0.000 0.438 208 c N 2.745 120.921 118.600 -0.706 0.000 2.364 208 c HA 0.792 5.363 4.570 0.000 0.000 0.356 208 c C -0.126 173.640 174.090 -0.540 0.000 1.201 208 c CA -1.024 54.591 56.329 -1.190 0.000 2.227 208 c CB -0.519 41.029 42.510 -1.603 0.000 2.387 208 c HN 0.877 nan 8.230 nan 0.000 0.546 209 N N 1.402 119.843 118.700 -0.431 0.000 2.626 209 N HA 0.470 5.210 4.740 0.000 0.000 0.249 209 N C -1.022 174.359 175.510 -0.216 0.000 1.021 209 N CA -0.444 52.461 53.050 -0.242 0.000 0.886 209 N CB 1.566 39.962 38.487 -0.152 0.000 1.149 209 N HN 0.629 nan 8.380 nan 0.000 0.517 210 V N 1.917 121.707 119.914 -0.207 0.000 2.432 210 V HA 0.273 4.393 4.120 0.000 0.000 0.271 210 V C 0.083 176.099 176.094 -0.130 0.000 1.046 210 V CA -0.472 61.720 62.300 -0.180 0.000 0.945 210 V CB 0.572 32.275 31.823 -0.201 0.000 0.992 210 V HN 0.650 nan 8.190 nan 0.000 0.471 211 N N 3.415 122.051 118.700 -0.107 0.000 2.372 211 N HA 0.293 5.033 4.740 0.000 0.000 0.285 211 N C -0.892 174.605 175.510 -0.022 0.000 1.008 211 N CA -0.440 52.572 53.050 -0.063 0.000 0.880 211 N CB 1.251 39.704 38.487 -0.056 0.000 1.239 211 N HN 0.868 nan 8.380 nan 0.000 0.484 212 H N 3.760 122.752 119.070 -0.129 0.000 2.488 212 H HA 0.202 4.758 4.556 0.000 0.000 0.237 212 H C 0.281 175.570 175.328 -0.065 0.000 1.395 212 H CA -0.258 55.715 56.048 -0.125 0.000 1.491 212 H CB 0.680 30.350 29.762 -0.154 0.000 1.567 212 H HN 0.566 nan 8.280 nan 0.000 0.508 213 K N 1.701 121.978 120.400 -0.204 0.000 2.059 213 K HA -0.153 4.167 4.320 0.000 0.000 0.212 213 K C -1.023 175.382 176.600 -0.325 0.000 1.050 213 K CA 1.832 57.993 56.287 -0.210 0.000 0.927 213 K CB -0.735 31.688 32.500 -0.128 0.000 0.714 213 K HN 0.431 nan 8.250 nan 0.000 0.447 214 P HA -0.197 nan 4.420 nan 0.000 0.217 214 P C 1.248 178.349 177.300 -0.331 0.000 1.148 214 P CA 1.495 64.355 63.100 -0.399 0.000 0.834 214 P CB 0.104 31.567 31.700 -0.396 0.000 0.783 215 S N -2.655 112.740 115.700 -0.508 0.000 2.523 215 S HA 0.114 4.584 4.470 0.000 0.000 0.217 215 S C 0.582 175.142 174.600 -0.068 0.000 0.996 215 S CA -0.149 57.984 58.200 -0.113 0.000 0.921 215 S CB -1.136 62.181 63.200 0.197 0.000 0.829 215 S HN 0.051 nan 8.310 nan 0.000 0.495 216 N N 0.819 119.440 118.700 -0.131 0.000 2.740 216 N HA -0.118 4.622 4.740 0.000 0.000 0.248 216 N C -1.154 174.337 175.510 -0.032 0.000 1.062 216 N CA 0.871 53.879 53.050 -0.071 0.000 0.704 216 N CB -1.066 37.394 38.487 -0.045 0.000 0.968 216 N HN 0.304 nan 8.380 nan 0.000 0.547 217 T N 0.594 115.138 114.554 -0.017 0.000 2.885 217 T HA 0.566 4.916 4.350 0.000 0.000 0.285 217 T C -0.300 174.394 174.700 -0.010 0.000 1.019 217 T CA -0.461 61.644 62.100 0.009 0.000 1.010 217 T CB 2.219 71.124 68.868 0.062 0.000 1.022 217 T HN 0.044 nan 8.240 nan 0.000 0.466 218 K N 1.649 122.032 120.400 -0.029 0.000 2.513 218 K HA 0.684 5.004 4.320 0.000 0.000 0.251 218 K C -1.622 174.940 176.600 -0.062 0.000 0.939 218 K CA -0.716 55.542 56.287 -0.049 0.000 0.793 218 K CB 2.452 34.924 32.500 -0.046 0.000 1.241 218 K HN 0.300 nan 8.250 nan 0.000 0.431 219 V N 1.963 121.824 119.914 -0.088 0.000 2.789 219 V HA 0.393 4.514 4.120 0.000 0.000 0.311 219 V C -1.204 174.817 176.094 -0.122 0.000 1.073 219 V CA -0.923 61.316 62.300 -0.102 0.000 0.921 219 V CB 2.232 33.981 31.823 -0.123 0.000 1.009 219 V HN 0.725 nan 8.190 nan 0.000 0.426 220 D N 3.191 123.527 120.400 -0.108 0.000 2.469 220 D HA 0.385 5.025 4.640 0.000 0.000 0.251 220 D C -0.665 175.575 176.300 -0.101 0.000 1.173 220 D CA -0.539 53.392 54.000 -0.116 0.000 0.882 220 D CB 2.426 43.177 40.800 -0.083 0.000 1.129 220 D HN 0.359 nan 8.370 nan 0.000 0.549 221 K N 2.088 122.410 120.400 -0.129 0.000 2.307 221 K HA 0.319 4.639 4.320 0.000 0.000 0.263 221 K C -0.163 176.406 176.600 -0.052 0.000 0.973 221 K CA -0.495 55.742 56.287 -0.084 0.000 0.846 221 K CB 1.303 33.746 32.500 -0.095 0.000 1.100 221 K HN 0.064 nan 8.250 nan 0.000 0.438 226 E N 4.125 124.419 120.200 0.156 0.000 2.222 226 E HA 0.638 4.988 4.350 0.000 0.000 0.272 226 E C -2.283 174.387 176.600 0.117 0.000 0.982 226 E CA -1.647 54.838 56.400 0.142 0.000 0.842 226 E CB 1.674 31.433 29.700 0.098 0.000 1.144 226 E HN 0.490 nan 8.360 nan 0.000 0.397 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.144 63.100 0.074 0.000 0.800 227 P CB 0.000 31.746 31.700 0.076 0.000 0.726