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 2qz3_1_B DATA FIRST_RESID 2 DATA SEQUENCE STDYWQNWTD GGGIVNAVNG SGGNYSVNWS NTGNFVVGKG WTTGSPFRTI DATA SEQUENCE NYNAGVWAPN GNGYLTLYGW TRSPLIEYYV VDSWGTYRPT GTYKGTVKSD DATA SEQUENCE GGTYDIYTTT RYNAPSIDGD RTTFTQYWSV RQSKRPTGSN ATITFSNHVN DATA SEQUENCE AWKSHGMNLG SNWAYQVMAT AGYQSSGSSN VTVW 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.814 174.600 0.356 0.000 1.055 2 S CA 0.000 58.421 58.200 0.369 0.000 1.107 2 S CB 0.000 63.377 63.200 0.295 0.000 0.593 3 T N 0.959 115.551 114.554 0.063 0.000 2.899 3 T HA 0.565 4.916 4.350 0.002 0.000 0.284 3 T C 0.488 175.103 174.700 -0.142 0.000 1.004 3 T CA 0.071 61.943 62.100 -0.381 0.000 1.043 3 T CB 1.223 69.821 68.868 -0.449 0.000 1.013 3 T HN 0.555 nan 8.240 nan 0.000 0.518 4 D N -1.396 118.904 120.400 -0.166 0.000 2.500 4 D HA 0.131 4.772 4.640 0.002 0.000 0.217 4 D C -0.434 175.946 176.300 0.134 0.000 1.159 4 D CA -0.302 53.730 54.000 0.054 0.000 0.828 4 D CB -0.106 40.788 40.800 0.158 0.000 1.039 4 D HN 0.537 nan 8.370 nan 0.000 0.512 5 Y N 0.553 120.800 120.300 -0.087 0.000 2.492 5 Y HA 0.465 5.016 4.550 0.001 0.000 0.346 5 Y C -2.006 173.913 175.900 0.031 0.000 0.997 5 Y CA -1.769 56.318 58.100 -0.021 0.000 1.025 5 Y CB 1.795 40.241 38.460 -0.023 0.000 1.263 5 Y HN 0.099 nan 8.280 nan 0.000 0.454 6 W N 8.581 129.312 121.300 -0.949 0.000 2.475 6 W HA 0.495 5.157 4.660 0.002 0.000 0.320 6 W C -1.802 174.053 176.519 -1.106 0.000 1.022 6 W CA -0.814 56.064 57.345 -0.779 0.000 1.240 6 W CB 1.900 31.104 29.460 -0.427 0.000 1.328 6 W HN 0.692 nan 8.180 nan 0.000 0.439 7 Q N 5.133 124.137 119.800 -1.327 0.000 2.325 7 Q HA 0.272 4.613 4.340 0.002 0.000 0.262 7 Q C -1.562 173.639 176.000 -1.332 0.000 0.968 7 Q CA -0.106 54.992 55.803 -1.175 0.000 0.877 7 Q CB 1.249 29.547 28.738 -0.733 0.000 1.253 7 Q HN 0.451 nan 8.270 nan 0.000 0.448 8 N N 4.563 122.674 118.700 -0.982 0.000 2.607 8 N HA 0.300 5.041 4.740 0.002 0.000 0.271 8 N C -2.471 172.912 175.510 -0.212 0.000 1.142 8 N CA -0.382 52.251 53.050 -0.696 0.000 0.810 8 N CB 0.477 38.510 38.487 -0.757 0.000 1.306 8 N HN 0.669 nan 8.380 nan 0.000 0.536 9 W N 3.164 124.308 121.300 -0.260 0.000 2.883 9 W HA 0.627 5.288 4.660 0.001 0.000 0.335 9 W C -1.052 175.460 176.519 -0.012 0.000 1.083 9 W CA -0.446 56.827 57.345 -0.120 0.000 1.233 9 W CB 1.836 31.239 29.460 -0.095 0.000 1.412 9 W HN 0.293 nan 8.180 nan 0.000 0.490 10 T N 3.268 117.308 114.554 -0.858 0.000 2.903 10 T HA 0.171 4.522 4.350 0.002 0.000 0.299 10 T C 0.326 174.187 174.700 -1.398 0.000 1.093 10 T CA -0.304 61.297 62.100 -0.832 0.000 1.002 10 T CB 1.218 69.872 68.868 -0.357 0.000 1.127 10 T HN 0.545 nan 8.240 nan 0.000 0.488 11 D N 1.369 121.172 120.400 -0.996 0.000 2.349 11 D HA 0.223 4.864 4.640 0.002 0.000 0.224 11 D C 1.502 177.645 176.300 -0.261 0.000 1.029 11 D CA 0.979 54.644 54.000 -0.560 0.000 0.879 11 D CB -0.356 40.389 40.800 -0.091 0.000 0.906 11 D HN 1.089 nan 8.370 nan 0.000 0.528 12 G N -0.927 107.715 108.800 -0.263 0.000 2.213 12 G HA2 -0.162 3.799 3.960 0.002 0.000 0.226 12 G HA3 -0.162 3.799 3.960 0.002 0.000 0.226 12 G C 0.679 175.529 174.900 -0.084 0.000 0.992 12 G CA -0.054 44.956 45.100 -0.150 0.000 0.632 12 G HN 0.781 nan 8.290 nan 0.000 0.511 13 G N 0.408 109.176 108.800 -0.053 0.000 2.398 13 G HA2 0.599 4.560 3.960 0.002 0.000 0.246 13 G HA3 0.599 4.560 3.960 0.002 0.000 0.246 13 G C 1.396 176.278 174.900 -0.030 0.000 1.289 13 G CA 1.542 46.633 45.100 -0.015 0.000 0.869 13 G HN 1.854 nan 8.290 nan 0.000 0.543 14 G N 1.245 110.029 108.800 -0.027 0.000 2.594 14 G HA2 -0.217 3.744 3.960 0.002 0.000 0.297 14 G HA3 -0.217 3.744 3.960 0.002 0.000 0.297 14 G C -0.038 174.831 174.900 -0.052 0.000 1.273 14 G CA 0.440 45.520 45.100 -0.033 0.000 0.974 14 G HN 0.981 nan 8.290 nan 0.000 0.552 15 I N 0.372 120.908 120.570 -0.056 0.000 2.498 15 I HA 0.537 4.708 4.170 0.002 0.000 0.290 15 I C -0.124 175.939 176.117 -0.089 0.000 1.032 15 I CA -0.575 60.687 61.300 -0.063 0.000 1.073 15 I CB 1.574 39.548 38.000 -0.044 0.000 1.251 15 I HN 0.383 nan 8.210 nan 0.000 0.426 16 V N 6.065 125.911 119.914 -0.113 0.000 2.398 16 V HA 0.351 4.472 4.120 0.002 0.000 0.282 16 V C -0.284 175.785 176.094 -0.041 0.000 1.014 16 V CA -0.716 61.492 62.300 -0.153 0.000 0.838 16 V CB 1.520 33.156 31.823 -0.312 0.000 1.018 16 V HN 0.590 nan 8.190 nan 0.000 0.432 17 N N 4.247 122.964 118.700 0.028 0.000 2.500 17 N HA 0.623 5.364 4.740 0.002 0.000 0.236 17 N C -0.078 175.517 175.510 0.142 0.000 1.022 17 N CA 0.034 53.125 53.050 0.067 0.000 0.935 17 N CB 1.951 40.470 38.487 0.052 0.000 1.147 17 N HN 0.791 nan 8.380 nan 0.000 0.512 18 A N 1.766 124.693 122.820 0.178 0.000 2.324 18 A HA 0.683 5.004 4.320 0.002 0.000 0.330 18 A C -0.346 177.429 177.584 0.317 0.000 1.165 18 A CA -0.579 51.650 52.037 0.321 0.000 0.813 18 A CB 1.024 20.249 19.000 0.375 0.000 1.197 18 A HN 0.306 nan 8.150 nan 0.000 0.484 19 V N 2.986 123.074 119.914 0.289 0.000 2.444 19 V HA 0.241 4.362 4.120 0.002 0.000 0.294 19 V C -0.144 175.822 176.094 -0.213 0.000 1.022 19 V CA -0.875 61.464 62.300 0.065 0.000 0.850 19 V CB 1.525 33.380 31.823 0.053 0.000 0.992 19 V HN 0.893 nan 8.190 nan 0.000 0.426 20 N N 4.243 122.572 118.700 -0.619 0.000 2.448 20 N HA 0.279 5.020 4.740 0.002 0.000 0.250 20 N C 0.358 175.562 175.510 -0.511 0.000 1.136 20 N CA 0.292 52.647 53.050 -1.160 0.000 0.953 20 N CB 1.146 38.743 38.487 -1.482 0.000 1.251 20 N HN 0.808 nan 8.380 nan 0.000 0.502 21 G N 1.407 110.020 108.800 -0.312 0.000 2.525 21 G HA2 0.225 4.186 3.960 0.002 0.000 0.287 21 G HA3 0.225 4.186 3.960 0.002 0.000 0.287 21 G C -0.440 174.381 174.900 -0.132 0.000 1.350 21 G CA -0.527 44.485 45.100 -0.148 0.000 1.039 21 G HN 0.512 nan 8.290 nan 0.000 0.513 22 S N -0.474 115.180 115.700 -0.076 0.000 2.562 22 S HA 0.434 4.905 4.470 0.002 0.000 0.281 22 S C 1.300 175.878 174.600 -0.036 0.000 1.333 22 S CA 0.512 58.676 58.200 -0.058 0.000 1.052 22 S CB 0.572 63.747 63.200 -0.041 0.000 0.884 22 S HN 1.704 nan 8.310 nan 0.000 0.506 23 G N 3.074 111.856 108.800 -0.030 0.000 2.660 23 G HA2 -0.301 3.660 3.960 0.002 0.000 0.321 23 G HA3 -0.301 3.660 3.960 0.002 0.000 0.321 23 G C 0.879 175.794 174.900 0.025 0.000 1.246 23 G CA 0.205 45.305 45.100 0.000 0.000 1.000 23 G HN 1.291 nan 8.290 nan 0.000 0.550 24 G N 0.837 109.686 108.800 0.081 0.000 3.141 24 G HA2 0.288 4.249 3.960 0.002 0.000 0.218 24 G HA3 0.288 4.249 3.960 0.002 0.000 0.218 24 G C 0.560 175.586 174.900 0.210 0.000 1.170 24 G CA 0.853 46.044 45.100 0.153 0.000 0.769 24 G HN 0.781 nan 8.290 nan 0.000 0.546 25 N N 0.193 118.971 118.700 0.130 0.000 2.479 25 N HA 0.403 5.144 4.740 0.002 0.000 0.285 25 N C -1.072 174.533 175.510 0.159 0.000 1.075 25 N CA -0.369 52.750 53.050 0.114 0.000 0.967 25 N CB 1.118 39.630 38.487 0.042 0.000 1.137 25 N HN 0.246 nan 8.380 nan 0.000 0.472 26 Y N -0.493 119.852 120.300 0.075 0.000 2.625 26 Y HA 0.582 5.132 4.550 0.001 0.000 0.338 26 Y C -1.186 174.807 175.900 0.156 0.000 1.123 26 Y CA -1.101 57.041 58.100 0.069 0.000 1.046 26 Y CB 0.783 39.369 38.460 0.210 0.000 1.299 26 Y HN 0.425 nan 8.280 nan 0.000 0.464 27 S N 0.558 116.435 115.700 0.296 0.000 2.595 27 S HA 0.910 5.381 4.470 0.002 0.000 0.281 27 S C -1.772 173.081 174.600 0.421 0.000 1.117 27 S CA -0.754 57.595 58.200 0.249 0.000 0.873 27 S CB 1.793 65.081 63.200 0.146 0.000 1.108 27 S HN 0.978 nan 8.310 nan 0.000 0.477 28 V N 1.680 121.854 119.914 0.433 0.000 2.760 28 V HA 0.589 4.710 4.120 0.002 0.000 0.309 28 V C -1.168 175.220 176.094 0.491 0.000 1.077 28 V CA -0.798 61.792 62.300 0.484 0.000 0.910 28 V CB 1.956 34.112 31.823 0.555 0.000 1.008 28 V HN 0.970 nan 8.190 nan 0.000 0.424 29 N N 3.388 122.292 118.700 0.341 0.000 2.399 29 N HA 0.582 5.323 4.740 0.002 0.000 0.284 29 N C -1.405 174.214 175.510 0.181 0.000 1.025 29 N CA -0.335 52.812 53.050 0.161 0.000 0.885 29 N CB 2.772 41.276 38.487 0.028 0.000 1.339 29 N HN 0.876 nan 8.380 nan 0.000 0.487 30 W N 1.074 122.297 121.300 -0.128 0.000 3.031 30 W HA 0.712 5.373 4.660 0.001 0.000 0.337 30 W C -0.985 175.435 176.519 -0.165 0.000 1.187 30 W CA -1.056 56.147 57.345 -0.236 0.000 1.166 30 W CB 0.766 29.919 29.460 -0.511 0.000 1.437 30 W HN 0.390 nan 8.180 nan 0.000 0.551 31 S N 1.786 117.470 115.700 -0.025 0.000 2.572 31 S HA 0.323 4.793 4.470 0.002 0.000 0.274 31 S C -0.637 173.960 174.600 -0.005 0.000 1.150 31 S CA -1.014 57.142 58.200 -0.074 0.000 0.944 31 S CB 1.194 64.336 63.200 -0.097 0.000 1.071 31 S HN 0.793 nan 8.310 nan 0.000 0.479 32 N N 1.053 119.757 118.700 0.006 0.000 2.714 32 N HA -0.155 4.586 4.740 0.002 0.000 0.252 32 N C 0.296 175.814 175.510 0.013 0.000 1.014 32 N CA 1.613 54.666 53.050 0.005 0.000 0.735 32 N CB -1.844 36.631 38.487 -0.019 0.000 0.924 32 N HN 1.114 nan 8.380 nan 0.000 0.540 33 T N -3.879 110.718 114.554 0.072 0.000 2.828 33 T HA 0.600 4.951 4.350 0.002 0.000 0.290 33 T C 1.332 176.054 174.700 0.036 0.000 1.019 33 T CA -0.145 61.998 62.100 0.071 0.000 1.031 33 T CB 1.909 70.875 68.868 0.163 0.000 1.001 33 T HN 0.237 nan 8.240 nan 0.000 0.531 34 G N 0.919 109.771 108.800 0.087 0.000 2.735 34 G HA2 0.270 4.231 3.960 0.002 0.000 0.192 34 G HA3 0.270 4.231 3.960 0.002 0.000 0.192 34 G C 0.022 175.161 174.900 0.399 0.000 1.547 34 G CA -0.898 44.310 45.100 0.181 0.000 1.080 34 G HN 0.826 nan 8.290 nan 0.000 0.569 35 N N 0.379 119.382 118.700 0.505 0.000 2.520 35 N HA 0.403 5.144 4.740 0.002 0.000 0.273 35 N C -0.965 174.814 175.510 0.448 0.000 1.155 35 N CA 0.460 53.809 53.050 0.500 0.000 0.967 35 N CB 1.107 39.911 38.487 0.529 0.000 1.092 35 N HN 0.414 nan 8.380 nan 0.000 0.457 36 F N -1.247 118.833 119.950 0.217 0.000 2.668 36 F HA 0.636 5.164 4.527 0.001 0.000 0.309 36 F C -1.204 174.653 175.800 0.094 0.000 1.117 36 F CA -1.266 56.816 58.000 0.137 0.000 0.951 36 F CB 0.819 39.773 39.000 -0.077 0.000 1.323 36 F HN 0.129 nan 8.300 nan 0.000 0.451 37 V N 0.452 120.447 119.914 0.134 0.000 2.612 37 V HA 0.868 4.989 4.120 0.002 0.000 0.301 37 V C -1.743 174.271 176.094 -0.134 0.000 1.059 37 V CA -0.837 61.327 62.300 -0.227 0.000 0.886 37 V CB 0.803 32.321 31.823 -0.508 0.000 1.007 37 V HN 0.947 nan 8.190 nan 0.000 0.426 38 V N 3.686 123.489 119.914 -0.186 0.000 2.638 38 V HA 1.052 5.173 4.120 0.002 0.000 0.306 38 V C 0.592 176.389 176.094 -0.496 0.000 1.052 38 V CA 0.519 62.610 62.300 -0.348 0.000 0.885 38 V CB 1.492 33.246 31.823 -0.116 0.000 0.999 38 V HN 1.549 nan 8.190 nan 0.000 0.424 39 G N 3.635 111.959 108.800 -0.793 0.000 2.451 39 G HA2 0.538 4.499 3.960 0.002 0.000 0.292 39 G HA3 0.538 4.499 3.960 0.002 0.000 0.292 39 G C -1.962 172.614 174.900 -0.541 0.000 1.427 39 G CA -0.800 43.806 45.100 -0.822 0.000 0.792 39 G HN 0.506 nan 8.290 nan 0.000 0.498 40 K N -0.573 119.662 120.400 -0.276 0.000 2.259 40 K HA 0.800 5.121 4.320 0.002 0.000 0.249 40 K C 0.217 176.727 176.600 -0.150 0.000 0.942 40 K CA -0.125 56.119 56.287 -0.071 0.000 0.816 40 K CB 2.327 34.890 32.500 0.106 0.000 1.155 40 K HN 1.079 nan 8.250 nan 0.000 0.428 41 G N 1.152 109.769 108.800 -0.304 0.000 2.623 41 G HA2 0.201 4.162 3.960 0.002 0.000 0.085 41 G HA3 0.201 4.162 3.960 0.002 0.000 0.085 41 G C -1.795 172.640 174.900 -0.774 0.000 1.116 41 G CA -0.642 44.019 45.100 -0.732 0.000 1.200 41 G HN 0.470 nan 8.290 nan 0.000 0.556 42 W N 1.387 122.845 121.300 0.263 0.000 2.883 42 W HA 0.422 5.082 4.660 0.001 0.000 0.335 42 W C 1.223 177.796 176.519 0.091 0.000 1.083 42 W CA 0.139 57.599 57.345 0.191 0.000 1.233 42 W CB 1.712 31.246 29.460 0.124 0.000 1.412 42 W HN 0.791 nan 8.180 nan 0.000 0.490 43 T N -1.773 112.872 114.554 0.151 0.000 2.867 43 T HA -0.067 4.284 4.350 0.002 0.000 0.268 43 T C 0.677 175.383 174.700 0.009 0.000 1.057 43 T CA 1.229 63.221 62.100 -0.179 0.000 1.136 43 T CB -0.146 68.659 68.868 -0.104 0.000 0.874 43 T HN 0.203 nan 8.240 nan 0.000 0.466 44 T N 2.187 116.828 114.554 0.146 0.000 2.893 44 T HA 0.620 4.971 4.350 0.002 0.000 0.324 44 T C 0.528 175.337 174.700 0.181 0.000 1.082 44 T CA -0.652 61.540 62.100 0.154 0.000 0.983 44 T CB 1.054 69.987 68.868 0.110 0.000 1.005 44 T HN 0.501 nan 8.240 nan 0.000 0.475 45 G N 1.769 110.726 108.800 0.261 0.000 2.614 45 G HA2 0.426 4.387 3.960 0.002 0.000 0.239 45 G HA3 0.426 4.387 3.960 0.002 0.000 0.239 45 G C -0.273 174.518 174.900 -0.182 0.000 1.240 45 G CA -0.311 44.940 45.100 0.251 0.000 0.842 45 G HN 0.665 nan 8.290 nan 0.000 0.584 46 S N 0.844 116.274 115.700 -0.449 0.000 2.541 46 S HA 0.630 5.101 4.470 0.002 0.000 0.280 46 S C -1.783 172.346 174.600 -0.785 0.000 1.112 46 S CA -1.330 56.378 58.200 -0.821 0.000 0.925 46 S CB 2.498 65.479 63.200 -0.365 0.000 1.067 46 S HN 0.336 nan 8.310 nan 0.000 0.479 47 P HA 0.102 nan 4.420 nan 0.000 0.237 47 P C 0.462 177.336 177.300 -0.710 0.000 1.178 47 P CA 0.626 63.263 63.100 -0.771 0.000 0.766 47 P CB -0.151 31.049 31.700 -0.833 0.000 0.876 48 F N -0.532 119.258 119.950 -0.266 0.000 2.727 48 F HA 0.283 4.811 4.527 0.001 0.000 0.302 48 F C 1.397 177.103 175.800 -0.158 0.000 1.097 48 F CA -0.743 57.138 58.000 -0.198 0.000 1.330 48 F CB -0.520 38.360 39.000 -0.201 0.000 1.084 48 F HN -0.238 nan 8.300 nan 0.000 0.578 49 R N 1.045 121.539 120.500 -0.010 0.000 2.570 49 R HA 0.175 4.516 4.340 0.002 0.000 0.277 49 R C -0.558 175.713 176.300 -0.047 0.000 1.039 49 R CA 0.558 56.584 56.100 -0.124 0.000 1.065 49 R CB 0.062 30.225 30.300 -0.228 0.000 0.964 49 R HN -0.043 nan 8.270 nan 0.000 0.428 50 T N 6.169 120.657 114.554 -0.111 0.000 2.770 50 T HA 0.471 4.822 4.350 0.002 0.000 0.283 50 T C -0.439 174.220 174.700 -0.069 0.000 0.988 50 T CA -0.448 61.624 62.100 -0.046 0.000 0.957 50 T CB 0.592 69.442 68.868 -0.029 0.000 0.930 50 T HN 0.377 nan 8.240 nan 0.000 0.443 51 I N 4.197 124.772 120.570 0.010 0.000 2.339 51 I HA 0.343 4.514 4.170 0.002 0.000 0.290 51 I C 0.071 176.181 176.117 -0.011 0.000 0.994 51 I CA -0.610 60.747 61.300 0.095 0.000 1.191 51 I CB 1.064 39.183 38.000 0.198 0.000 1.343 51 I HN 0.406 nan 8.210 nan 0.000 0.458 52 N N 6.109 124.655 118.700 -0.256 0.000 2.430 52 N HA 0.558 5.299 4.740 0.002 0.000 0.292 52 N C -1.070 173.992 175.510 -0.746 0.000 1.051 52 N CA -0.425 52.184 53.050 -0.734 0.000 0.917 52 N CB 1.642 39.193 38.487 -1.560 0.000 1.164 52 N HN 0.570 nan 8.380 nan 0.000 0.484 53 Y N -1.179 118.733 120.300 -0.647 0.000 2.638 53 Y HA 0.533 5.083 4.550 0.001 0.000 0.335 53 Y C -1.469 174.414 175.900 -0.029 0.000 1.155 53 Y CA -1.289 56.637 58.100 -0.289 0.000 1.046 53 Y CB 1.347 39.778 38.460 -0.049 0.000 1.303 53 Y HN 0.472 nan 8.280 nan 0.000 0.460 54 N N 1.273 120.137 118.700 0.273 0.000 2.519 54 N HA 0.657 5.398 4.740 0.002 0.000 0.286 54 N C -1.670 174.009 175.510 0.283 0.000 1.079 54 N CA -0.536 52.638 53.050 0.205 0.000 0.878 54 N CB 1.562 40.225 38.487 0.293 0.000 1.375 54 N HN 1.037 nan 8.380 nan 0.000 0.514 55 A N 2.622 125.615 122.820 0.289 0.000 2.527 55 A HA 0.391 4.712 4.320 0.002 0.000 0.313 55 A C 1.309 179.013 177.584 0.201 0.000 1.410 55 A CA -0.278 51.910 52.037 0.252 0.000 1.060 55 A CB -0.144 19.011 19.000 0.260 0.000 1.137 55 A HN 0.871 nan 8.150 nan 0.000 0.542 56 G N 1.313 110.209 108.800 0.159 0.000 2.448 56 G HA2 0.213 4.173 3.960 0.002 0.000 0.218 56 G HA3 0.213 4.173 3.960 0.002 0.000 0.218 56 G C 0.407 175.392 174.900 0.142 0.000 1.135 56 G CA 0.952 46.129 45.100 0.128 0.000 0.784 56 G HN 0.623 nan 8.290 nan 0.000 0.543 57 V N -0.074 119.950 119.914 0.183 0.000 2.577 57 V HA 0.512 4.633 4.120 0.002 0.000 0.303 57 V C -1.382 174.934 176.094 0.372 0.000 1.042 57 V CA -0.990 61.431 62.300 0.202 0.000 0.872 57 V CB 2.174 34.080 31.823 0.138 0.000 0.998 57 V HN 0.345 nan 8.190 nan 0.000 0.423 58 W N 5.969 127.331 121.300 0.104 0.000 2.604 58 W HA 0.685 5.346 4.660 0.001 0.000 0.302 58 W C -0.813 175.771 176.519 0.109 0.000 1.013 58 W CA -0.660 56.772 57.345 0.145 0.000 1.338 58 W CB 1.768 31.316 29.460 0.147 0.000 1.233 58 W HN 0.631 nan 8.180 nan 0.000 0.390 59 A N 7.881 130.449 122.820 -0.421 0.000 3.297 59 A HA 0.403 4.724 4.320 0.002 0.000 0.304 59 A C -2.736 174.514 177.584 -0.557 0.000 0.963 59 A CA -1.021 50.761 52.037 -0.424 0.000 0.935 59 A CB 0.422 19.277 19.000 -0.243 0.000 1.093 59 A HN 0.271 nan 8.150 nan 0.000 0.480 60 P HA 0.415 nan 4.420 nan 0.000 0.280 60 P C -0.886 176.296 177.300 -0.196 0.000 1.272 60 P CA -0.264 62.624 63.100 -0.354 0.000 0.819 60 P CB 1.596 33.117 31.700 -0.298 0.000 1.122 61 N N -1.488 117.176 118.700 -0.061 0.000 2.697 61 N HA 0.530 5.271 4.740 0.002 0.000 0.272 61 N C 0.386 175.965 175.510 0.116 0.000 1.381 61 N CA 0.099 53.139 53.050 -0.017 0.000 0.797 61 N CB 0.696 39.137 38.487 -0.076 0.000 1.523 61 N HN 0.691 nan 8.380 nan 0.000 0.518 62 G N 0.425 109.290 108.800 0.108 0.000 2.547 62 G HA2 -0.268 3.693 3.960 0.002 0.000 0.271 62 G HA3 -0.268 3.693 3.960 0.002 0.000 0.271 62 G C -1.002 174.133 174.900 0.393 0.000 1.209 62 G CA 0.009 45.288 45.100 0.299 0.000 0.959 62 G HN 0.905 nan 8.290 nan 0.000 0.563 63 N N 2.368 121.276 118.700 0.347 0.000 2.558 63 N HA 0.500 5.241 4.740 0.002 0.000 0.233 63 N C 0.079 175.540 175.510 -0.081 0.000 1.038 63 N CA 0.675 53.849 53.050 0.206 0.000 0.934 63 N CB 1.052 39.646 38.487 0.178 0.000 1.175 63 N HN 1.080 nan 8.380 nan 0.000 0.512 64 G N 1.920 110.725 108.800 0.008 0.000 2.739 64 G HA2 0.502 4.463 3.960 0.002 0.000 0.291 64 G HA3 0.502 4.463 3.960 0.002 0.000 0.291 64 G C -1.588 173.592 174.900 0.466 0.000 1.478 64 G CA -0.308 44.852 45.100 0.100 0.000 1.062 64 G HN 0.222 nan 8.290 nan 0.000 0.532 65 Y N 1.158 121.787 120.300 0.549 0.000 2.446 65 Y HA 0.604 5.155 4.550 0.001 0.000 0.345 65 Y C -0.315 175.780 175.900 0.325 0.000 0.984 65 Y CA -1.978 56.447 58.100 0.543 0.000 1.058 65 Y CB 2.377 41.073 38.460 0.394 0.000 1.220 65 Y HN 0.453 nan 8.280 nan 0.000 0.455 66 L N 2.970 124.249 121.223 0.093 0.000 2.264 66 L HA 0.728 5.069 4.340 0.002 0.000 0.287 66 L C -0.367 176.445 176.870 -0.097 0.000 1.039 66 L CA 0.201 54.772 54.840 -0.449 0.000 0.829 66 L CB 0.652 41.926 42.059 -1.309 0.000 1.211 66 L HN 0.732 nan 8.230 nan 0.000 0.427 67 T N 4.703 119.248 114.554 -0.016 0.000 3.041 67 T HA 0.362 4.712 4.350 0.002 0.000 0.321 67 T C -1.185 173.548 174.700 0.054 0.000 1.184 67 T CA -0.590 61.583 62.100 0.122 0.000 1.050 67 T CB 0.803 69.894 68.868 0.371 0.000 1.159 67 T HN 0.558 nan 8.240 nan 0.000 0.469 68 L N 5.201 126.445 121.223 0.034 0.000 2.490 68 L HA 0.531 4.872 4.340 0.002 0.000 0.274 68 L C -1.149 175.720 176.870 -0.002 0.000 1.201 68 L CA 0.453 55.296 54.840 0.006 0.000 0.869 68 L CB 0.017 42.048 42.059 -0.047 0.000 1.123 68 L HN 0.740 nan 8.230 nan 0.000 0.484 69 Y N 4.265 124.401 120.300 -0.273 0.000 2.441 69 Y HA 0.700 5.251 4.550 0.001 0.000 0.334 69 Y C -0.276 175.192 175.900 -0.719 0.000 1.061 69 Y CA -0.007 57.739 58.100 -0.590 0.000 1.032 69 Y CB 1.659 39.867 38.460 -0.421 0.000 1.266 69 Y HN 0.796 nan 8.280 nan 0.000 0.441 70 G N 2.674 110.250 108.800 -2.040 0.000 2.550 70 G HA2 0.456 4.417 3.960 0.002 0.000 0.293 70 G HA3 0.456 4.417 3.960 0.002 0.000 0.293 70 G C -2.562 171.120 174.900 -2.030 0.000 1.402 70 G CA -0.894 43.173 45.100 -1.722 0.000 0.784 70 G HN 0.559 nan 8.290 nan 0.000 0.482 71 W N -0.092 120.531 121.300 -1.129 0.000 2.936 71 W HA 0.661 5.322 4.660 0.001 0.000 0.338 71 W C 0.264 176.498 176.519 -0.475 0.000 1.121 71 W CA -0.396 56.456 57.345 -0.821 0.000 1.209 71 W CB 2.594 31.517 29.460 -0.895 0.000 1.420 71 W HN 0.749 nan 8.180 nan 0.000 0.516 72 T N -0.847 113.580 114.554 -0.211 0.000 2.930 72 T HA 0.801 5.152 4.350 0.002 0.000 0.290 72 T C -0.497 174.067 174.700 -0.228 0.000 1.052 72 T CA -1.153 60.738 62.100 -0.349 0.000 1.017 72 T CB 2.058 70.546 68.868 -0.634 0.000 1.137 72 T HN 0.440 nan 8.240 nan 0.000 0.511 73 R N 0.031 120.394 120.500 -0.229 0.000 2.873 73 R HA 0.668 5.009 4.340 0.002 0.000 0.264 73 R C -0.262 175.941 176.300 -0.161 0.000 1.026 73 R CA -0.716 55.281 56.100 -0.171 0.000 1.002 73 R CB 1.532 31.744 30.300 -0.147 0.000 1.174 73 R HN 0.952 nan 8.270 nan 0.000 0.488 74 S N 0.934 116.564 115.700 -0.118 0.000 3.667 74 S HA -0.069 4.402 4.470 0.002 0.000 0.405 74 S C -2.340 172.199 174.600 -0.100 0.000 0.913 74 S CA -0.409 57.737 58.200 -0.090 0.000 1.288 74 S CB -0.756 62.403 63.200 -0.068 0.000 0.905 74 S HN 0.444 nan 8.310 nan 0.000 0.550 75 P HA 0.446 nan 4.420 nan 0.000 0.281 75 P C -0.135 177.082 177.300 -0.139 0.000 1.264 75 P CA -0.969 62.071 63.100 -0.101 0.000 0.824 75 P CB 0.574 32.227 31.700 -0.079 0.000 1.092 76 L N 2.095 123.259 121.223 -0.099 0.000 2.530 76 L HA 0.209 4.550 4.340 0.002 0.000 0.273 76 L C -0.683 176.132 176.870 -0.093 0.000 1.141 76 L CA 0.742 55.535 54.840 -0.079 0.000 0.905 76 L CB -1.172 40.865 42.059 -0.037 0.000 1.202 76 L HN 0.129 nan 8.230 nan 0.000 0.473 77 I N 4.924 125.381 120.570 -0.189 0.000 2.569 77 I HA 0.335 4.506 4.170 0.002 0.000 0.290 77 I C -0.284 175.442 176.117 -0.652 0.000 1.088 77 I CA -0.485 60.562 61.300 -0.420 0.000 1.047 77 I CB 1.848 39.466 38.000 -0.637 0.000 1.237 77 I HN 0.585 nan 8.210 nan 0.000 0.421 78 E N 6.372 125.985 120.200 -0.978 0.000 2.175 78 E HA 0.496 4.847 4.350 0.002 0.000 0.278 78 E C -1.728 174.192 176.600 -1.133 0.000 0.969 78 E CA -0.427 54.947 56.400 -1.709 0.000 0.796 78 E CB 1.481 30.084 29.700 -1.828 0.000 1.104 78 E HN 0.472 nan 8.360 nan 0.000 0.395 79 Y N 1.979 121.546 120.300 -1.221 0.000 2.576 79 Y HA 0.637 5.188 4.550 0.001 0.000 0.346 79 Y C -1.812 173.593 175.900 -0.825 0.000 1.018 79 Y CA -1.204 56.441 58.100 -0.759 0.000 1.050 79 Y CB 0.971 39.279 38.460 -0.253 0.000 1.280 79 Y HN 0.320 nan 8.280 nan 0.000 0.474 80 Y N 0.578 120.796 120.300 -0.136 0.000 2.492 80 Y HA 0.634 5.185 4.550 0.002 0.000 0.346 80 Y C -1.189 174.878 175.900 0.278 0.000 0.997 80 Y CA -1.452 56.619 58.100 -0.049 0.000 1.025 80 Y CB 2.592 40.867 38.460 -0.308 0.000 1.263 80 Y HN 0.577 nan 8.280 nan 0.000 0.454 81 V N 4.106 124.220 119.914 0.333 0.000 2.325 81 V HA 0.343 4.463 4.120 0.002 0.000 0.280 81 V C -0.713 175.547 176.094 0.276 0.000 1.016 81 V CA -0.843 61.571 62.300 0.190 0.000 0.818 81 V CB 1.198 32.875 31.823 -0.243 0.000 1.019 81 V HN 0.557 nan 8.190 nan 0.000 0.434 82 V N 4.208 124.373 119.914 0.419 0.000 2.368 82 V HA 0.286 4.407 4.120 0.002 0.000 0.266 82 V C 0.688 177.079 176.094 0.495 0.000 1.045 82 V CA -0.046 62.504 62.300 0.417 0.000 0.899 82 V CB 1.314 33.352 31.823 0.359 0.000 1.006 82 V HN 0.794 nan 8.190 nan 0.000 0.470 83 D N 1.875 122.496 120.400 0.368 0.000 2.277 83 D HA 0.125 4.766 4.640 0.002 0.000 0.209 83 D C 0.904 177.347 176.300 0.237 0.000 0.970 83 D CA 0.891 55.090 54.000 0.331 0.000 0.874 83 D CB 0.819 41.782 40.800 0.271 0.000 0.982 83 D HN 0.554 nan 8.370 nan 0.000 0.504 84 S N -1.679 114.145 115.700 0.208 0.000 2.625 84 S HA 0.626 5.097 4.470 0.002 0.000 0.271 84 S C -1.930 173.009 174.600 0.565 0.000 1.161 84 S CA -0.906 57.350 58.200 0.093 0.000 0.820 84 S CB 0.702 63.803 63.200 -0.165 0.000 1.137 84 S HN 0.191 nan 8.310 nan 0.000 0.470 85 W N 0.174 121.828 121.300 0.591 0.000 2.962 85 W HA 0.837 5.498 4.660 0.001 0.000 0.405 85 W C 0.147 177.011 176.519 0.575 0.000 1.121 85 W CA -0.344 57.431 57.345 0.716 0.000 1.164 85 W CB -0.083 29.704 29.460 0.545 0.000 1.489 85 W HN 0.822 nan 8.180 nan 0.000 0.599 86 G N 0.034 109.221 108.800 0.644 0.000 3.374 86 G HA2 0.311 4.272 3.960 0.002 0.000 0.200 86 G HA3 0.311 4.272 3.960 0.002 0.000 0.200 86 G C 0.506 175.553 174.900 0.246 0.000 1.801 86 G CA 0.494 45.752 45.100 0.264 0.000 0.842 86 G HN 0.533 nan 8.290 nan 0.000 0.688 87 T N 0.016 114.595 114.554 0.042 0.000 2.857 87 T HA 0.082 4.433 4.350 0.002 0.000 0.266 87 T C -0.082 174.445 174.700 -0.289 0.000 1.048 87 T CA 1.130 63.048 62.100 -0.305 0.000 1.139 87 T CB -0.235 68.138 68.868 -0.826 0.000 0.874 87 T HN 0.223 nan 8.240 nan 0.000 0.455 88 Y N 0.919 121.425 120.300 0.343 0.000 2.341 88 Y HA 0.536 5.087 4.550 0.001 0.000 0.338 88 Y C 0.247 176.195 175.900 0.079 0.000 0.965 88 Y CA -1.809 56.413 58.100 0.203 0.000 1.108 88 Y CB 0.891 39.433 38.460 0.137 0.000 1.180 88 Y HN -0.124 nan 8.280 nan 0.000 0.458 89 R N 5.277 125.686 120.500 -0.152 0.000 2.340 89 R HA 0.364 4.705 4.340 0.002 0.000 0.300 89 R C -2.612 173.332 176.300 -0.593 0.000 1.069 89 R CA -1.609 53.935 56.100 -0.927 0.000 0.984 89 R CB 0.519 30.204 30.300 -1.025 0.000 1.003 89 R HN 0.387 nan 8.270 nan 0.000 0.459 90 P HA 0.104 nan 4.420 nan 0.000 0.276 90 P C -1.024 175.710 177.300 -0.942 0.000 1.230 90 P CA -0.125 62.475 63.100 -0.834 0.000 0.776 90 P CB 1.497 32.430 31.700 -1.279 0.000 0.888 91 T N -0.501 113.441 114.554 -1.020 0.000 2.812 91 T HA 0.847 5.198 4.350 0.002 0.000 0.294 91 T C -0.104 173.830 174.700 -1.276 0.000 1.159 91 T CA -0.467 60.763 62.100 -1.451 0.000 1.008 91 T CB 1.940 70.229 68.868 -0.966 0.000 1.289 91 T HN 0.545 nan 8.240 nan 0.000 0.514 92 G N -0.145 107.873 108.800 -1.303 0.000 2.726 92 G HA2 0.520 4.481 3.960 0.002 0.000 0.198 92 G HA3 0.520 4.481 3.960 0.002 0.000 0.198 92 G C -1.007 173.806 174.900 -0.145 0.000 1.195 92 G CA -0.557 44.222 45.100 -0.536 0.000 0.951 92 G HN 0.869 nan 8.290 nan 0.000 0.532 93 T N 1.324 115.900 114.554 0.036 0.000 2.752 93 T HA 0.286 4.637 4.350 0.002 0.000 0.295 93 T C -0.518 174.344 174.700 0.270 0.000 0.923 93 T CA 0.232 62.408 62.100 0.127 0.000 1.112 93 T CB 0.259 69.168 68.868 0.068 0.000 0.884 93 T HN 0.371 nan 8.240 nan 0.000 0.525 94 Y N 3.762 124.176 120.300 0.189 0.000 2.544 94 Y HA 0.186 4.737 4.550 0.002 0.000 0.330 94 Y C 1.006 176.881 175.900 -0.042 0.000 1.136 94 Y CA -0.004 58.156 58.100 0.100 0.000 1.417 94 Y CB 0.631 39.141 38.460 0.083 0.000 1.229 94 Y HN 0.379 nan 8.280 nan 0.000 0.532 95 K N 3.669 123.559 120.400 -0.851 0.000 2.367 95 K HA 0.469 4.790 4.320 0.002 0.000 0.198 95 K C 0.465 176.447 176.600 -1.030 0.000 1.132 95 K CA 0.721 56.571 56.287 -0.728 0.000 0.941 95 K CB 0.568 32.710 32.500 -0.598 0.000 1.052 95 K HN 0.920 nan 8.250 nan 0.000 0.507 96 G N -0.396 107.501 108.800 -1.504 0.000 2.344 96 G HA2 0.230 4.191 3.960 0.002 0.000 0.282 96 G HA3 0.230 4.191 3.960 0.002 0.000 0.282 96 G C -1.404 173.191 174.900 -0.509 0.000 1.281 96 G CA -0.180 44.410 45.100 -0.851 0.000 0.877 96 G HN 0.101 nan 8.290 nan 0.000 0.494 97 T N -2.976 111.491 114.554 -0.146 0.000 2.896 97 T HA 0.811 5.162 4.350 0.002 0.000 0.297 97 T C -1.293 173.439 174.700 0.054 0.000 1.108 97 T CA -0.386 61.718 62.100 0.008 0.000 1.004 97 T CB 1.878 70.804 68.868 0.097 0.000 1.159 97 T HN 1.997 nan 8.240 nan 0.000 0.499 98 V N 1.035 121.007 119.914 0.098 0.000 2.808 98 V HA 0.639 4.760 4.120 0.002 0.000 0.308 98 V C -1.435 174.733 176.094 0.123 0.000 1.099 98 V CA -0.869 61.458 62.300 0.045 0.000 0.920 98 V CB 2.031 33.794 31.823 -0.099 0.000 1.014 98 V HN 1.008 nan 8.190 nan 0.000 0.425 99 K N 3.583 124.017 120.400 0.057 0.000 2.183 99 K HA 0.753 5.074 4.320 0.002 0.000 0.274 99 K C -0.805 175.814 176.600 0.033 0.000 1.009 99 K CA -0.221 56.125 56.287 0.099 0.000 0.888 99 K CB 1.719 34.254 32.500 0.058 0.000 1.078 99 K HN 0.664 nan 8.250 nan 0.000 0.459 100 S N 2.253 118.040 115.700 0.144 0.000 2.548 100 S HA 0.117 4.588 4.470 0.002 0.000 0.278 100 S C -1.424 173.313 174.600 0.227 0.000 1.150 100 S CA -0.688 57.556 58.200 0.073 0.000 0.907 100 S CB 0.720 63.814 63.200 -0.177 0.000 1.108 100 S HN 0.811 nan 8.310 nan 0.000 0.459 101 D N 2.793 123.275 120.400 0.137 0.000 2.708 101 D HA -0.178 4.463 4.640 0.002 0.000 0.236 101 D C 0.908 177.296 176.300 0.147 0.000 1.146 101 D CA 1.658 55.744 54.000 0.144 0.000 0.662 101 D CB -1.544 39.368 40.800 0.186 0.000 1.059 101 D HN 1.589 nan 8.370 nan 0.000 0.428 102 G N -1.244 107.623 108.800 0.112 0.000 2.148 102 G HA2 -0.141 3.820 3.960 0.002 0.000 0.254 102 G HA3 -0.141 3.820 3.960 0.002 0.000 0.254 102 G C 0.520 175.467 174.900 0.077 0.000 0.981 102 G CA 0.611 45.759 45.100 0.081 0.000 0.670 102 G HN 0.982 nan 8.290 nan 0.000 0.528 103 G N -1.630 107.240 108.800 0.118 0.000 2.569 103 G HA2 0.718 4.679 3.960 0.002 0.000 0.300 103 G HA3 0.718 4.679 3.960 0.002 0.000 0.300 103 G C -0.713 174.208 174.900 0.034 0.000 1.269 103 G CA 0.231 45.334 45.100 0.006 0.000 0.959 103 G HN 0.590 nan 8.290 nan 0.000 0.478 104 T N 0.808 115.318 114.554 -0.073 0.000 2.779 104 T HA 0.526 4.877 4.350 0.002 0.000 0.280 104 T C -1.344 173.324 174.700 -0.054 0.000 0.987 104 T CA 0.002 62.125 62.100 0.039 0.000 0.966 104 T CB 0.775 69.672 68.868 0.048 0.000 0.933 104 T HN 0.317 nan 8.240 nan 0.000 0.442 105 Y N 1.084 121.465 120.300 0.134 0.000 2.429 105 Y HA 0.390 4.941 4.550 0.002 0.000 0.342 105 Y C 0.471 176.425 175.900 0.089 0.000 1.004 105 Y CA -1.303 56.899 58.100 0.169 0.000 1.075 105 Y CB 1.089 39.714 38.460 0.274 0.000 1.214 105 Y HN 0.511 nan 8.280 nan 0.000 0.455 106 D N 2.932 123.436 120.400 0.174 0.000 2.302 106 D HA 0.311 4.952 4.640 0.002 0.000 0.248 106 D C -0.335 175.820 176.300 -0.240 0.000 1.094 106 D CA 0.126 54.081 54.000 -0.074 0.000 0.897 106 D CB 1.444 42.122 40.800 -0.203 0.000 1.200 106 D HN 0.397 nan 8.370 nan 0.000 0.429 107 I N 2.476 122.786 120.570 -0.433 0.000 2.336 107 I HA 0.226 4.397 4.170 0.002 0.000 0.292 107 I C -0.648 175.111 176.117 -0.597 0.000 0.991 107 I CA -0.589 60.506 61.300 -0.342 0.000 1.227 107 I CB 0.546 38.361 38.000 -0.309 0.000 1.366 107 I HN 0.181 nan 8.210 nan 0.000 0.466 108 Y N 2.768 123.049 120.300 -0.032 0.000 2.576 108 Y HA 0.599 5.149 4.550 0.001 0.000 0.346 108 Y C 0.358 176.274 175.900 0.027 0.000 1.018 108 Y CA -1.046 57.020 58.100 -0.056 0.000 1.050 108 Y CB 2.167 40.551 38.460 -0.127 0.000 1.280 108 Y HN 0.500 nan 8.280 nan 0.000 0.474 109 T N -1.562 113.108 114.554 0.192 0.000 2.887 109 T HA 0.840 5.191 4.350 0.002 0.000 0.288 109 T C -0.445 174.367 174.700 0.186 0.000 1.021 109 T CA -0.663 61.561 62.100 0.207 0.000 1.000 109 T CB 1.761 70.681 68.868 0.088 0.000 1.034 109 T HN 0.785 nan 8.240 nan 0.000 0.467 110 T N -1.094 113.595 114.554 0.225 0.000 2.841 110 T HA 0.746 5.097 4.350 0.002 0.000 0.296 110 T C -0.779 173.915 174.700 -0.010 0.000 1.166 110 T CA -0.838 61.324 62.100 0.104 0.000 1.007 110 T CB 1.704 70.655 68.868 0.138 0.000 1.253 110 T HN 0.692 nan 8.240 nan 0.000 0.511 111 T N 1.086 115.551 114.554 -0.149 0.000 2.861 111 T HA 0.685 5.036 4.350 0.002 0.000 0.287 111 T C -0.688 173.608 174.700 -0.673 0.000 1.003 111 T CA -0.732 61.108 62.100 -0.435 0.000 0.977 111 T CB 1.699 70.262 68.868 -0.508 0.000 0.996 111 T HN 0.771 nan 8.240 nan 0.000 0.448 112 R N 1.905 121.863 120.500 -0.902 0.000 2.387 112 R HA 0.540 4.881 4.340 0.002 0.000 0.314 112 R C -1.685 174.054 176.300 -0.935 0.000 0.958 112 R CA -0.520 55.049 56.100 -0.885 0.000 0.846 112 R CB 0.542 30.163 30.300 -1.132 0.000 1.147 112 R HN 0.627 nan 8.270 nan 0.000 0.447 113 Y N 3.115 123.257 120.300 -0.264 0.000 2.377 113 Y HA 0.290 4.841 4.550 0.002 0.000 0.339 113 Y C 0.203 176.057 175.900 -0.077 0.000 1.011 113 Y CA -0.979 57.031 58.100 -0.149 0.000 1.093 113 Y CB 1.733 40.137 38.460 -0.094 0.000 1.201 113 Y HN 0.719 nan 8.280 nan 0.000 0.455 114 N N 0.576 119.350 118.700 0.124 0.000 2.705 114 N HA -0.193 4.548 4.740 0.002 0.000 0.255 114 N C -0.978 174.601 175.510 0.114 0.000 1.008 114 N CA 0.924 54.040 53.050 0.110 0.000 0.742 114 N CB -0.870 37.675 38.487 0.097 0.000 0.906 114 N HN 0.731 nan 8.380 nan 0.000 0.541 115 A N -0.587 122.320 122.820 0.145 0.000 2.469 115 A HA 0.834 5.155 4.320 0.002 0.000 0.299 115 A C -2.650 175.108 177.584 0.289 0.000 1.098 115 A CA -1.544 50.617 52.037 0.206 0.000 0.737 115 A CB 1.751 20.851 19.000 0.168 0.000 1.312 115 A HN -0.073 nan 8.150 nan 0.000 0.414 116 P HA 0.294 nan 4.420 nan 0.000 0.271 116 P C -0.162 177.162 177.300 0.040 0.000 1.216 116 P CA 0.257 63.455 63.100 0.163 0.000 0.776 116 P CB 1.072 32.928 31.700 0.260 0.000 0.881 117 S N 1.524 117.089 115.700 -0.225 0.000 2.794 117 S HA 0.407 4.878 4.470 0.002 0.000 0.299 117 S C 1.125 175.209 174.600 -0.859 0.000 1.179 117 S CA -0.804 56.956 58.200 -0.734 0.000 0.838 117 S CB 0.272 62.967 63.200 -0.841 0.000 1.206 117 S HN 0.399 nan 8.310 nan 0.000 0.523 118 I N -2.025 117.702 120.570 -1.404 0.000 2.916 118 I HA 0.093 4.264 4.170 0.002 0.000 0.267 118 I C 0.531 176.313 176.117 -0.559 0.000 1.263 118 I CA 1.323 62.054 61.300 -0.949 0.000 1.471 118 I CB -0.506 36.813 38.000 -1.136 0.000 1.089 118 I HN 0.365 nan 8.210 nan 0.000 0.468 119 D N 1.250 121.349 120.400 -0.502 0.000 2.360 119 D HA 0.368 5.009 4.640 0.002 0.000 0.210 119 D C 0.868 177.063 176.300 -0.175 0.000 1.047 119 D CA 0.914 54.744 54.000 -0.283 0.000 0.854 119 D CB 1.079 41.739 40.800 -0.234 0.000 0.936 119 D HN 0.601 nan 8.370 nan 0.000 0.514 120 G N -0.021 108.677 108.800 -0.170 0.000 2.337 120 G HA2 -0.067 3.894 3.960 0.002 0.000 0.298 120 G HA3 -0.067 3.894 3.960 0.002 0.000 0.298 120 G C -0.401 174.483 174.900 -0.026 0.000 1.335 120 G CA -0.419 44.637 45.100 -0.073 0.000 0.875 120 G HN -0.084 nan 8.290 nan 0.000 0.579 121 D N -0.944 119.474 120.400 0.028 0.000 2.234 121 D HA 0.045 4.686 4.640 0.002 0.000 0.205 121 D C 1.192 177.553 176.300 0.102 0.000 0.962 121 D CA 0.692 54.742 54.000 0.082 0.000 0.855 121 D CB 0.196 41.052 40.800 0.094 0.000 0.951 121 D HN 0.362 nan 8.370 nan 0.000 0.500 122 R N 0.439 120.988 120.500 0.081 0.000 2.443 122 R HA 0.288 4.629 4.340 0.002 0.000 0.287 122 R C -1.292 175.065 176.300 0.095 0.000 1.425 122 R CA -0.314 55.842 56.100 0.093 0.000 1.300 122 R CB 0.623 30.967 30.300 0.073 0.000 1.129 122 R HN 0.090 nan 8.270 nan 0.000 0.577 123 T N -1.495 113.144 114.554 0.142 0.000 2.901 123 T HA 0.528 4.879 4.350 0.002 0.000 0.293 123 T C -0.380 174.442 174.700 0.203 0.000 1.084 123 T CA -0.680 61.518 62.100 0.165 0.000 1.008 123 T CB 2.184 71.150 68.868 0.163 0.000 1.170 123 T HN 0.086 nan 8.240 nan 0.000 0.509 124 T N 2.320 116.971 114.554 0.163 0.000 2.824 124 T HA 0.755 5.106 4.350 0.002 0.000 0.282 124 T C -1.214 173.534 174.700 0.080 0.000 0.993 124 T CA -0.574 61.525 62.100 -0.000 0.000 0.967 124 T CB 0.381 69.263 68.868 0.023 0.000 0.960 124 T HN 0.706 nan 8.240 nan 0.000 0.441 125 F N -1.090 118.780 119.950 -0.135 0.000 2.654 125 F HA 0.683 5.211 4.527 0.002 0.000 0.308 125 F C -0.358 175.318 175.800 -0.206 0.000 1.108 125 F CA -1.210 56.713 58.000 -0.129 0.000 0.957 125 F CB 0.507 39.488 39.000 -0.030 0.000 1.309 125 F HN 0.293 nan 8.300 nan 0.000 0.446 126 T N 1.736 116.265 114.554 -0.041 0.000 2.910 126 T HA 0.396 4.747 4.350 0.002 0.000 0.293 126 T C -0.649 173.955 174.700 -0.160 0.000 1.015 126 T CA -0.427 61.593 62.100 -0.134 0.000 1.094 126 T CB 0.950 69.745 68.868 -0.122 0.000 0.968 126 T HN 0.610 nan 8.240 nan 0.000 0.521 127 Q N 1.344 121.069 119.800 -0.125 0.000 2.333 127 Q HA 0.426 4.767 4.340 0.002 0.000 0.267 127 Q C -1.379 174.570 176.000 -0.086 0.000 1.012 127 Q CA -0.879 54.806 55.803 -0.196 0.000 0.824 127 Q CB 1.644 30.343 28.738 -0.066 0.000 1.290 127 Q HN 0.534 nan 8.270 nan 0.000 0.449 128 Y N 0.879 120.904 120.300 -0.459 0.000 2.360 128 Y HA 0.437 4.988 4.550 0.002 0.000 0.337 128 Y C -0.838 174.700 175.900 -0.604 0.000 1.039 128 Y CA -1.643 56.078 58.100 -0.631 0.000 1.109 128 Y CB 0.872 38.666 38.460 -1.110 0.000 1.201 128 Y HN 0.558 nan 8.280 nan 0.000 0.458 129 W N 0.454 121.638 121.300 -0.193 0.000 2.883 129 W HA 0.650 5.311 4.660 0.002 0.000 0.335 129 W C -0.630 176.037 176.519 0.247 0.000 1.083 129 W CA -0.675 56.730 57.345 0.099 0.000 1.233 129 W CB 1.851 31.387 29.460 0.126 0.000 1.412 129 W HN 0.201 nan 8.180 nan 0.000 0.490 130 S N 1.729 117.876 115.700 0.746 0.000 2.456 130 S HA 0.684 5.155 4.470 0.002 0.000 0.316 130 S C -0.938 174.030 174.600 0.614 0.000 1.089 130 S CA -0.672 57.912 58.200 0.641 0.000 1.101 130 S CB 1.060 64.580 63.200 0.534 0.000 0.995 130 S HN 0.220 nan 8.310 nan 0.000 0.468 131 V N 4.291 124.538 119.914 0.556 0.000 2.444 131 V HA 0.429 4.550 4.120 0.002 0.000 0.294 131 V C 0.393 176.725 176.094 0.397 0.000 1.022 131 V CA -0.932 61.638 62.300 0.450 0.000 0.850 131 V CB 1.466 33.427 31.823 0.230 0.000 0.992 131 V HN 0.773 nan 8.190 nan 0.000 0.426 132 R N 2.465 123.180 120.500 0.358 0.000 2.640 132 R HA 0.059 4.400 4.340 0.002 0.000 0.270 132 R C 1.219 177.622 176.300 0.171 0.000 1.024 132 R CA 0.317 56.372 56.100 -0.076 0.000 1.085 132 R CB 0.511 30.753 30.300 -0.098 0.000 0.963 132 R HN 0.748 nan 8.270 nan 0.000 0.426 133 Q N 0.572 120.411 119.800 0.065 0.000 2.172 133 Q HA -0.055 4.286 4.340 0.002 0.000 0.200 133 Q C 0.165 176.323 176.000 0.264 0.000 0.964 133 Q CA 1.231 57.121 55.803 0.145 0.000 0.855 133 Q CB 0.299 29.084 28.738 0.079 0.000 0.918 133 Q HN 0.663 nan 8.270 nan 0.000 0.444 134 S N -0.574 115.266 115.700 0.233 0.000 2.599 134 S HA 0.442 4.913 4.470 0.002 0.000 0.294 134 S C -0.898 173.759 174.600 0.096 0.000 1.094 134 S CA -1.154 57.182 58.200 0.226 0.000 0.931 134 S CB 2.015 65.272 63.200 0.095 0.000 1.093 134 S HN -0.040 nan 8.310 nan 0.000 0.488 135 K N 1.053 121.325 120.400 -0.213 0.000 2.484 135 K HA 0.086 4.407 4.320 0.002 0.000 0.280 135 K C 0.284 176.805 176.600 -0.132 0.000 1.013 135 K CA 0.020 56.055 56.287 -0.420 0.000 1.029 135 K CB 0.367 32.518 32.500 -0.582 0.000 0.902 135 K HN 0.487 nan 8.250 nan 0.000 0.481 136 R N 3.800 124.263 120.500 -0.062 0.000 2.442 136 R HA 0.088 4.429 4.340 0.002 0.000 0.291 136 R C -2.200 174.105 176.300 0.009 0.000 1.069 136 R CA -1.484 54.621 56.100 0.008 0.000 1.022 136 R CB 0.333 30.683 30.300 0.083 0.000 0.976 136 R HN 0.321 nan 8.270 nan 0.000 0.443 137 P HA -0.052 nan 4.420 nan 0.000 0.265 137 P C -0.804 176.525 177.300 0.049 0.000 1.187 137 P CA 0.317 63.436 63.100 0.031 0.000 0.766 137 P CB 0.754 32.469 31.700 0.025 0.000 0.820 138 T N -1.540 113.061 114.554 0.078 0.000 2.940 138 T HA 0.620 4.971 4.350 0.002 0.000 0.288 138 T C 0.862 175.618 174.700 0.094 0.000 1.045 138 T CA -0.110 62.052 62.100 0.104 0.000 1.018 138 T CB 1.670 70.644 68.868 0.176 0.000 1.151 138 T HN 0.674 nan 8.240 nan 0.000 0.529 139 G N 0.308 109.168 108.800 0.100 0.000 2.176 139 G HA2 -0.123 3.838 3.960 0.002 0.000 0.232 139 G HA3 -0.123 3.838 3.960 0.002 0.000 0.232 139 G C 0.171 175.108 174.900 0.062 0.000 0.986 139 G CA 0.439 45.592 45.100 0.087 0.000 0.643 139 G HN 1.735 nan 8.290 nan 0.000 0.522 140 S N -0.410 115.311 115.700 0.034 0.000 2.638 140 S HA 0.703 5.174 4.470 0.002 0.000 0.302 140 S C -0.303 174.288 174.600 -0.015 0.000 1.096 140 S CA -0.683 57.529 58.200 0.020 0.000 0.953 140 S CB 1.680 64.885 63.200 0.009 0.000 1.107 140 S HN 0.187 nan 8.310 nan 0.000 0.503 141 N N 1.542 120.260 118.700 0.031 0.000 2.431 141 N HA 0.513 5.254 4.740 0.002 0.000 0.265 141 N C -0.333 175.096 175.510 -0.135 0.000 1.184 141 N CA 0.164 53.235 53.050 0.036 0.000 0.943 141 N CB 0.937 39.553 38.487 0.214 0.000 1.080 141 N HN 0.855 nan 8.380 nan 0.000 0.477 142 A N 1.869 124.447 122.820 -0.402 0.000 2.354 142 A HA 0.804 5.125 4.320 0.002 0.000 0.321 142 A C -0.164 177.186 177.584 -0.390 0.000 1.125 142 A CA -0.531 51.232 52.037 -0.458 0.000 0.799 142 A CB 1.154 19.662 19.000 -0.822 0.000 1.293 142 A HN 0.453 nan 8.150 nan 0.000 0.452 143 T N 1.270 115.738 114.554 -0.144 0.000 2.876 143 T HA 0.578 4.929 4.350 0.002 0.000 0.289 143 T C -0.721 174.041 174.700 0.103 0.000 1.014 143 T CA -0.033 62.043 62.100 -0.040 0.000 0.986 143 T CB 0.908 69.759 68.868 -0.028 0.000 1.021 143 T HN 0.438 nan 8.240 nan 0.000 0.458 144 I N 2.430 123.087 120.570 0.145 0.000 2.382 144 I HA 0.261 4.432 4.170 0.002 0.000 0.286 144 I C 0.160 176.358 176.117 0.136 0.000 1.002 144 I CA -0.597 60.808 61.300 0.175 0.000 1.135 144 I CB 1.695 39.799 38.000 0.173 0.000 1.288 144 I HN 0.537 nan 8.210 nan 0.000 0.448 145 T N 6.780 121.414 114.554 0.134 0.000 3.162 145 T HA 0.084 4.435 4.350 0.002 0.000 0.316 145 T C 0.855 175.632 174.700 0.129 0.000 1.182 145 T CA -0.204 61.947 62.100 0.085 0.000 1.015 145 T CB -0.129 68.754 68.868 0.024 0.000 1.089 145 T HN 0.412 nan 8.240 nan 0.000 0.646 146 F N 3.387 123.308 119.950 -0.049 0.000 2.216 146 F HA -0.146 4.382 4.527 0.002 0.000 0.300 146 F C 2.472 178.151 175.800 -0.200 0.000 1.085 146 F CA 1.512 59.449 58.000 -0.104 0.000 1.326 146 F CB -0.507 38.408 39.000 -0.141 0.000 1.027 146 F HN 0.552 nan 8.300 nan 0.000 0.497 147 S N -0.184 115.340 115.700 -0.293 0.000 2.400 147 S HA -0.290 4.181 4.470 0.002 0.000 0.232 147 S C 1.799 176.142 174.600 -0.428 0.000 1.025 147 S CA 1.645 59.589 58.200 -0.426 0.000 0.993 147 S CB -1.366 61.705 63.200 -0.214 0.000 0.808 147 S HN 0.650 nan 8.310 nan 0.000 0.478 148 N N 1.074 119.567 118.700 -0.345 0.000 2.104 148 N HA -0.147 4.594 4.740 0.002 0.000 0.190 148 N C 1.884 177.016 175.510 -0.629 0.000 1.024 148 N CA 1.592 54.392 53.050 -0.416 0.000 0.853 148 N CB -0.316 37.936 38.487 -0.391 0.000 1.008 148 N HN 0.540 nan 8.380 nan 0.000 0.424 149 H N 0.238 118.911 119.070 -0.661 0.000 2.326 149 H HA -0.027 4.530 4.556 0.002 0.000 0.301 149 H C 2.369 176.833 175.328 -1.440 0.000 1.081 149 H CA 1.041 56.433 56.048 -1.094 0.000 1.334 149 H CB -0.401 28.680 29.762 -1.135 0.000 1.385 149 H HN 0.058 nan 8.280 nan 0.000 0.504 150 V N 2.154 121.345 119.914 -1.205 0.000 2.282 150 V HA -0.285 3.836 4.120 0.002 0.000 0.249 150 V C 2.191 178.013 176.094 -0.453 0.000 1.057 150 V CA 1.918 63.706 62.300 -0.854 0.000 1.032 150 V CB -0.422 30.893 31.823 -0.847 0.000 0.645 150 V HN 0.446 nan 8.190 nan 0.000 0.447 151 N N 0.348 118.793 118.700 -0.425 0.000 2.106 151 N HA -0.097 4.644 4.740 0.002 0.000 0.188 151 N C 1.916 177.315 175.510 -0.186 0.000 1.029 151 N CA 1.714 54.610 53.050 -0.257 0.000 0.848 151 N CB -0.611 37.737 38.487 -0.233 0.000 1.007 151 N HN 0.489 nan 8.380 nan 0.000 0.423 152 A N 0.917 123.599 122.820 -0.230 0.000 1.908 152 A HA -0.143 4.178 4.320 0.002 0.000 0.218 152 A C 1.919 179.602 177.584 0.165 0.000 1.181 152 A CA 1.177 53.177 52.037 -0.063 0.000 0.627 152 A CB -0.931 18.006 19.000 -0.105 0.000 0.818 152 A HN 0.328 nan 8.150 nan 0.000 0.445 153 W N 0.305 121.552 121.300 -0.088 0.000 2.335 153 W HA -0.102 4.559 4.660 0.001 0.000 0.311 153 W C 2.200 178.628 176.519 -0.151 0.000 1.213 153 W CA 1.152 58.408 57.345 -0.148 0.000 1.274 153 W CB -1.044 28.268 29.460 -0.246 0.000 1.148 153 W HN 0.356 nan 8.180 nan 0.000 0.498 154 K N 0.487 120.932 120.400 0.075 0.000 2.074 154 K HA -0.194 4.127 4.320 0.002 0.000 0.209 154 K C 2.188 178.761 176.600 -0.045 0.000 1.048 154 K CA 2.291 58.574 56.287 -0.007 0.000 0.926 154 K CB -0.640 31.833 32.500 -0.045 0.000 0.713 154 K HN 0.126 nan 8.250 nan 0.000 0.444 155 S N 0.441 116.094 115.700 -0.078 0.000 2.423 155 S HA -0.143 4.328 4.470 0.002 0.000 0.231 155 S C 1.384 175.796 174.600 -0.315 0.000 1.014 155 S CA 0.831 58.912 58.200 -0.199 0.000 0.965 155 S CB -0.333 62.712 63.200 -0.258 0.000 0.785 155 S HN 0.331 nan 8.310 nan 0.000 0.495 156 H N 0.837 119.866 119.070 -0.068 0.000 2.517 156 H HA 0.328 4.885 4.556 0.001 0.000 0.282 156 H C 1.640 176.902 175.328 -0.110 0.000 1.023 156 H CA 0.286 56.277 56.048 -0.095 0.000 1.169 156 H CB -0.045 29.644 29.762 -0.121 0.000 1.454 156 H HN 0.629 nan 8.280 nan 0.000 0.556 157 G N 1.548 110.329 108.800 -0.030 0.000 2.143 157 G HA2 -0.298 3.663 3.960 0.002 0.000 0.248 157 G HA3 -0.298 3.663 3.960 0.002 0.000 0.248 157 G C 0.295 175.150 174.900 -0.076 0.000 0.991 157 G CA 0.086 45.161 45.100 -0.042 0.000 0.689 157 G HN 0.306 nan 8.290 nan 0.000 0.522 158 M N 1.330 120.835 119.600 -0.158 0.000 2.495 158 M HA 0.312 4.793 4.480 0.002 0.000 0.346 158 M C -0.068 176.132 176.300 -0.167 0.000 1.251 158 M CA -0.257 54.778 55.300 -0.441 0.000 1.249 158 M CB 0.347 32.325 32.600 -1.037 0.000 1.229 158 M HN 0.235 nan 8.290 nan 0.000 0.450 159 N N 2.278 121.022 118.700 0.074 0.000 2.479 159 N HA 0.543 5.284 4.740 0.002 0.000 0.285 159 N C -0.873 174.787 175.510 0.249 0.000 1.075 159 N CA -0.522 52.609 53.050 0.136 0.000 0.967 159 N CB 1.472 39.998 38.487 0.065 0.000 1.137 159 N HN 0.477 nan 8.380 nan 0.000 0.472 160 L N 0.731 122.053 121.223 0.166 0.000 2.456 160 L HA 0.431 4.772 4.340 0.002 0.000 0.257 160 L C 1.458 178.233 176.870 -0.159 0.000 1.162 160 L CA -0.644 54.184 54.840 -0.020 0.000 0.808 160 L CB 0.494 42.471 42.059 -0.136 0.000 1.136 160 L HN 0.578 nan 8.230 nan 0.000 0.466 161 G N -0.555 108.050 108.800 -0.326 0.000 2.636 161 G HA2 0.201 4.162 3.960 0.002 0.000 0.246 161 G HA3 0.201 4.162 3.960 0.002 0.000 0.246 161 G C 0.754 175.455 174.900 -0.332 0.000 1.216 161 G CA 0.122 45.043 45.100 -0.297 0.000 0.854 161 G HN 0.752 nan 8.290 nan 0.000 0.572 162 S N -0.726 114.876 115.700 -0.163 0.000 2.524 162 S HA 0.046 4.517 4.470 0.002 0.000 0.216 162 S C 0.825 175.436 174.600 0.018 0.000 0.987 162 S CA -0.090 58.097 58.200 -0.023 0.000 0.909 162 S CB 0.082 63.293 63.200 0.018 0.000 0.781 162 S HN 0.476 nan 8.310 nan 0.000 0.521 163 N N 0.866 119.501 118.700 -0.108 0.000 2.511 163 N HA 0.281 5.022 4.740 0.002 0.000 0.249 163 N C -2.033 173.417 175.510 -0.101 0.000 0.971 163 N CA -0.607 52.427 53.050 -0.028 0.000 0.938 163 N CB 0.457 38.913 38.487 -0.052 0.000 1.131 163 N HN 0.301 nan 8.380 nan 0.000 0.505 164 W N 3.180 124.477 121.300 -0.005 0.000 2.322 164 W HA 0.582 5.243 4.660 0.002 0.000 0.307 164 W C 0.701 177.207 176.519 -0.022 0.000 1.220 164 W CA -0.325 57.024 57.345 0.006 0.000 1.210 164 W CB 0.777 30.254 29.460 0.029 0.000 1.223 164 W HN 0.500 nan 8.180 nan 0.000 0.511 165 A N 3.759 126.634 122.820 0.091 0.000 3.068 165 A HA 0.677 4.998 4.320 0.002 0.000 0.229 165 A C -0.806 176.795 177.584 0.030 0.000 1.561 165 A CA -0.555 51.473 52.037 -0.014 0.000 0.876 165 A CB -0.305 18.578 19.000 -0.194 0.000 1.700 165 A HN 0.615 nan 8.150 nan 0.000 0.535 166 Y N -1.236 119.039 120.300 -0.043 0.000 2.296 166 Y HA 0.541 5.092 4.550 0.002 0.000 0.343 166 Y C 0.088 176.029 175.900 0.069 0.000 1.292 166 Y CA -0.286 57.773 58.100 -0.068 0.000 1.490 166 Y CB 0.395 38.660 38.460 -0.325 0.000 1.359 166 Y HN 0.672 nan 8.280 nan 0.000 0.599 167 Q N 2.111 122.165 119.800 0.423 0.000 2.334 167 Q HA 0.587 4.928 4.340 0.002 0.000 0.249 167 Q C -2.163 174.090 176.000 0.422 0.000 0.909 167 Q CA -0.747 55.245 55.803 0.314 0.000 0.823 167 Q CB 1.876 30.813 28.738 0.333 0.000 1.353 167 Q HN 0.936 nan 8.270 nan 0.000 0.433 168 V N 0.751 120.850 119.914 0.309 0.000 3.040 168 V HA 0.733 4.854 4.120 0.002 0.000 0.312 168 V C -0.872 175.310 176.094 0.147 0.000 1.115 168 V CA -1.205 61.230 62.300 0.225 0.000 0.998 168 V CB 2.045 33.967 31.823 0.164 0.000 1.042 168 V HN 0.878 nan 8.190 nan 0.000 0.433 169 M N 3.477 123.141 119.600 0.107 0.000 2.063 169 M HA 0.822 5.303 4.480 0.002 0.000 0.348 169 M C -0.180 176.173 176.300 0.090 0.000 1.180 169 M CA -0.089 55.247 55.300 0.060 0.000 1.059 169 M CB -0.024 32.602 32.600 0.043 0.000 1.544 169 M HN 1.280 nan 8.290 nan 0.000 0.447 170 A N 3.205 126.052 122.820 0.045 0.000 2.354 170 A HA 0.858 5.179 4.320 0.002 0.000 0.321 170 A C -0.571 177.072 177.584 0.099 0.000 1.125 170 A CA -0.707 51.348 52.037 0.030 0.000 0.799 170 A CB 1.070 20.005 19.000 -0.109 0.000 1.293 170 A HN 0.663 nan 8.150 nan 0.000 0.452 171 T N 1.527 116.174 114.554 0.155 0.000 2.743 171 T HA 0.612 4.963 4.350 0.002 0.000 0.292 171 T C -0.114 174.473 174.700 -0.188 0.000 0.972 171 T CA 0.253 62.442 62.100 0.149 0.000 0.967 171 T CB 0.893 69.946 68.868 0.308 0.000 0.926 171 T HN 1.137 nan 8.240 nan 0.000 0.459 172 A N 2.729 125.387 122.820 -0.271 0.000 2.371 172 A HA 0.972 5.293 4.320 0.002 0.000 0.311 172 A C 0.050 177.151 177.584 -0.805 0.000 1.068 172 A CA -0.704 50.971 52.037 -0.604 0.000 0.744 172 A CB 1.766 20.642 19.000 -0.207 0.000 1.239 172 A HN 1.013 nan 8.150 nan 0.000 0.435 173 G N -0.661 107.380 108.800 -1.264 0.000 2.684 173 G HA2 0.600 4.561 3.960 0.002 0.000 0.290 173 G HA3 0.600 4.561 3.960 0.002 0.000 0.290 173 G C -2.147 172.645 174.900 -0.181 0.000 1.425 173 G CA -0.455 44.194 45.100 -0.752 0.000 0.822 173 G HN 1.411 nan 8.290 nan 0.000 0.482 174 Y N 0.106 120.371 120.300 -0.059 0.000 2.399 174 Y HA 0.411 4.962 4.550 0.001 0.000 0.327 174 Y C 0.104 176.093 175.900 0.149 0.000 1.111 174 Y CA -0.565 57.592 58.100 0.095 0.000 1.047 174 Y CB 1.485 39.990 38.460 0.076 0.000 1.259 174 Y HN 0.821 nan 8.280 nan 0.000 0.434 175 Q N 2.715 122.234 119.800 -0.468 0.000 2.453 175 Q HA -0.195 4.146 4.340 0.002 0.000 0.330 175 Q C -0.835 175.183 176.000 0.029 0.000 1.417 175 Q CA 1.482 57.098 55.803 -0.310 0.000 0.902 175 Q CB -1.134 27.301 28.738 -0.506 0.000 1.154 175 Q HN 0.536 nan 8.270 nan 0.000 0.395 176 S N -0.711 115.112 115.700 0.206 0.000 2.595 176 S HA 0.789 5.260 4.470 0.002 0.000 0.281 176 S C -0.925 173.924 174.600 0.416 0.000 1.117 176 S CA -0.356 58.082 58.200 0.397 0.000 0.873 176 S CB 2.355 65.932 63.200 0.627 0.000 1.108 176 S HN 0.231 nan 8.310 nan 0.000 0.477 177 S N 0.568 116.356 115.700 0.147 0.000 2.569 177 S HA 0.986 5.457 4.470 0.002 0.000 0.280 177 S C -0.021 173.991 174.600 -0.980 0.000 1.111 177 S CA -0.115 57.837 58.200 -0.413 0.000 0.887 177 S CB 1.559 64.603 63.200 -0.259 0.000 1.095 177 S HN 1.371 nan 8.310 nan 0.000 0.476 178 G N 1.009 108.711 108.800 -1.830 0.000 2.367 178 G HA2 0.490 4.451 3.960 0.002 0.000 0.272 178 G HA3 0.490 4.451 3.960 0.002 0.000 0.272 178 G C -1.558 172.361 174.900 -1.635 0.000 1.271 178 G CA -0.060 44.079 45.100 -1.601 0.000 0.893 178 G HN 1.358 nan 8.290 nan 0.000 0.485 179 S N -1.257 113.829 115.700 -1.023 0.000 2.541 179 S HA 0.903 5.373 4.470 0.002 0.000 0.271 179 S C -0.524 174.150 174.600 0.124 0.000 1.133 179 S CA 0.337 58.353 58.200 -0.307 0.000 0.876 179 S CB 1.690 64.790 63.200 -0.168 0.000 1.105 179 S HN 2.328 nan 8.310 nan 0.000 0.470 180 S N 0.680 116.641 115.700 0.435 0.000 2.579 180 S HA 0.756 5.227 4.470 0.002 0.000 0.272 180 S C -1.308 173.466 174.600 0.290 0.000 1.141 180 S CA -0.842 57.653 58.200 0.492 0.000 0.843 180 S CB 1.469 65.151 63.200 0.804 0.000 1.122 180 S HN 0.984 nan 8.310 nan 0.000 0.468 181 N N 0.387 119.202 118.700 0.191 0.000 2.478 181 N HA 0.609 5.350 4.740 0.002 0.000 0.291 181 N C -2.014 173.476 175.510 -0.033 0.000 1.090 181 N CA -0.478 52.592 53.050 0.033 0.000 0.911 181 N CB 1.791 40.317 38.487 0.065 0.000 1.546 181 N HN 0.619 nan 8.380 nan 0.000 0.500 182 V N 1.577 121.313 119.914 -0.297 0.000 2.841 182 V HA 0.575 4.696 4.120 0.002 0.000 0.310 182 V C -0.445 175.569 176.094 -0.134 0.000 1.090 182 V CA -0.631 61.539 62.300 -0.217 0.000 0.930 182 V CB 2.046 33.648 31.823 -0.369 0.000 1.014 182 V HN 0.629 nan 8.190 nan 0.000 0.425 183 T N 3.193 117.840 114.554 0.155 0.000 2.807 183 T HA 0.710 5.061 4.350 0.002 0.000 0.279 183 T C -0.564 174.441 174.700 0.509 0.000 0.993 183 T CA -0.473 61.807 62.100 0.299 0.000 0.970 183 T CB 1.733 70.772 68.868 0.285 0.000 0.950 183 T HN 0.425 nan 8.240 nan 0.000 0.441 184 V N 3.844 124.052 119.914 0.490 0.000 2.604 184 V HA 0.835 4.956 4.120 0.002 0.000 0.305 184 V C -0.779 175.653 176.094 0.563 0.000 1.043 184 V CA -0.963 61.594 62.300 0.430 0.000 0.888 184 V CB 1.357 33.333 31.823 0.255 0.000 0.995 184 V HN 1.063 nan 8.190 nan 0.000 0.429 185 W N 0.000 121.451 121.300 0.252 0.000 2.388 185 W HA 0.000 4.661 4.660 0.002 0.000 0.303 185 W CA 0.000 57.517 57.345 0.286 0.000 1.226 185 W CB 0.000 29.573 29.460 0.189 0.000 1.126 185 W HN 0.000 nan 8.180 nan 0.000 0.535