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 2j86_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDVAGLTDCG LIRKSNQDAF YIDEKHQRFF IVADGMGGHA GGEEASRLAV DATA SEQUENCE DHIRQYLETH LEDLQHDPVT LLRQAFLAAN HAIVEQQRQN SARADMGTTA DATA SEQUENCE VVILLDEKGD RAWCAHVGDS RIYRWRKDQL QQITSDHTWI AQAVQXXXXX DATA SEQUENCE IEQARQHPWR HVLSQCLGRE DLSQIDIQPI DLEPGDRLLL CSDGLTEELT DATA SEQUENCE DDVISIYLSE PNVQKAAAAL VDAAKTHGGR DNVTVVVISV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.622 32.600 0.036 0.000 1.302 2 D N 1.550 121.946 120.400 -0.006 0.000 2.233 2 D HA 0.640 5.281 4.640 0.002 0.000 0.240 2 D C -1.049 175.221 176.300 -0.050 0.000 1.074 2 D CA -0.441 53.547 54.000 -0.020 0.000 0.838 2 D CB 2.632 43.416 40.800 -0.027 0.000 1.124 2 D HN 0.583 nan 8.370 nan 0.000 0.475 3 V N 0.820 120.709 119.914 -0.042 0.000 2.914 3 V HA 0.910 5.031 4.120 0.002 0.000 0.314 3 V C -1.495 174.565 176.094 -0.057 0.000 1.084 3 V CA -0.589 61.661 62.300 -0.082 0.000 0.963 3 V CB 1.645 33.429 31.823 -0.064 0.000 1.025 3 V HN 0.696 nan 8.190 nan 0.000 0.432 4 A N 3.518 126.286 122.820 -0.088 0.000 2.517 4 A HA 0.925 5.246 4.320 0.002 0.000 0.297 4 A C -0.331 177.178 177.584 -0.125 0.000 1.050 4 A CA -0.032 51.959 52.037 -0.075 0.000 0.694 4 A CB 1.666 20.615 19.000 -0.085 0.000 1.277 4 A HN 1.778 nan 8.150 nan 0.000 0.400 5 G N -0.322 108.408 108.800 -0.116 0.000 2.498 5 G HA2 0.788 4.750 3.960 0.002 0.000 0.312 5 G HA3 0.788 4.750 3.960 0.002 0.000 0.312 5 G C -1.576 173.071 174.900 -0.422 0.000 1.230 5 G CA -0.655 44.197 45.100 -0.413 0.000 0.968 5 G HN 1.649 nan 8.290 nan 0.000 0.481 6 L N 0.280 121.080 121.223 -0.705 0.000 2.705 6 L HA 0.667 5.008 4.340 0.002 0.000 0.260 6 L C -0.382 176.315 176.870 -0.288 0.000 0.921 6 L CA -0.267 54.386 54.840 -0.312 0.000 0.948 6 L CB 1.917 43.871 42.059 -0.176 0.000 1.427 6 L HN 0.820 nan 8.230 nan 0.000 0.432 7 T N 2.003 116.548 114.554 -0.013 0.000 2.910 7 T HA 0.847 5.198 4.350 0.002 0.000 0.287 7 T C -1.647 173.083 174.700 0.050 0.000 1.050 7 T CA -0.022 62.116 62.100 0.063 0.000 1.011 7 T CB 1.554 70.589 68.868 0.278 0.000 1.195 7 T HN 0.886 nan 8.240 nan 0.000 0.540 8 D N -0.720 119.705 120.400 0.042 0.000 2.751 8 D HA 0.252 4.893 4.640 0.002 0.000 0.236 8 D C 0.576 176.889 176.300 0.022 0.000 1.196 8 D CA -0.608 53.407 54.000 0.025 0.000 0.741 8 D CB 0.529 41.328 40.800 -0.001 0.000 1.474 8 D HN 0.573 nan 8.370 nan 0.000 0.452 9 C N 2.104 121.415 119.300 0.018 0.000 2.440 9 C HA 0.569 5.030 4.460 0.002 0.000 0.278 9 C C 1.607 176.601 174.990 0.006 0.000 1.295 9 C CA 0.799 59.825 59.018 0.014 0.000 1.738 9 C CB -1.704 26.043 27.740 0.011 0.000 1.987 9 C HN 0.852 nan 8.230 nan 0.000 0.492 10 G N -0.157 108.644 108.800 0.002 0.000 2.472 10 G HA2 -0.136 3.825 3.960 0.002 0.000 0.205 10 G HA3 -0.136 3.825 3.960 0.002 0.000 0.205 10 G C -0.042 174.858 174.900 -0.000 0.000 1.270 10 G CA -0.118 44.982 45.100 -0.001 0.000 0.974 10 G HN 0.286 nan 8.290 nan 0.000 0.542 11 L N 0.172 121.396 121.223 0.002 0.000 2.616 11 L HA 0.456 4.797 4.340 0.002 0.000 0.229 11 L C 2.202 179.072 176.870 0.001 0.000 1.110 11 L CA 0.140 54.981 54.840 0.002 0.000 0.884 11 L CB -0.011 42.051 42.059 0.005 0.000 1.115 11 L HN 0.489 nan 8.230 nan 0.000 0.481 12 I N -1.097 119.473 120.570 0.000 0.000 3.744 12 I HA 0.074 4.245 4.170 0.002 0.000 0.240 12 I C 0.815 176.929 176.117 -0.005 0.000 1.096 12 I CA -0.333 60.966 61.300 -0.002 0.000 1.558 12 I CB 0.355 38.353 38.000 -0.003 0.000 1.531 12 I HN 0.025 nan 8.210 nan 0.000 0.459 13 R N 2.281 122.777 120.500 -0.007 0.000 2.537 13 R HA 0.005 4.346 4.340 0.002 0.000 0.281 13 R C 1.022 177.320 176.300 -0.004 0.000 0.988 13 R CA 0.474 56.569 56.100 -0.008 0.000 1.077 13 R CB 0.080 30.374 30.300 -0.010 0.000 0.932 13 R HN 0.302 nan 8.270 nan 0.000 0.409 14 K N 2.185 122.582 120.400 -0.005 0.000 2.167 14 K HA -0.046 4.275 4.320 0.002 0.000 0.203 14 K C 1.400 178.001 176.600 0.002 0.000 1.052 14 K CA 1.297 57.583 56.287 -0.002 0.000 0.956 14 K CB 0.186 32.685 32.500 -0.003 0.000 0.735 14 K HN 0.567 nan 8.250 nan 0.000 0.451 15 S N 0.054 115.754 115.700 0.001 0.000 2.623 15 S HA 0.486 4.957 4.470 0.002 0.000 0.278 15 S C -0.804 173.803 174.600 0.011 0.000 1.148 15 S CA -0.227 57.977 58.200 0.006 0.000 1.028 15 S CB 0.594 63.796 63.200 0.003 0.000 1.145 15 S HN 0.576 nan 8.310 nan 0.000 0.523 16 N N 0.398 119.108 118.700 0.017 0.000 2.655 16 N HA 0.218 4.959 4.740 0.002 0.000 0.277 16 N C -1.249 174.280 175.510 0.032 0.000 1.177 16 N CA -0.184 52.881 53.050 0.026 0.000 0.882 16 N CB 1.097 39.605 38.487 0.035 0.000 1.481 16 N HN 0.584 nan 8.380 nan 0.000 0.547 17 Q N 0.571 120.389 119.800 0.030 0.000 2.204 17 Q HA 0.221 4.562 4.340 0.002 0.000 0.209 17 Q C -0.738 175.292 176.000 0.050 0.000 0.861 17 Q CA -0.215 55.608 55.803 0.035 0.000 0.971 17 Q CB 0.500 29.253 28.738 0.025 0.000 1.095 17 Q HN 0.496 nan 8.270 nan 0.000 0.486 18 D N 0.843 121.281 120.400 0.065 0.000 2.312 18 D HA 0.587 5.229 4.640 0.002 0.000 0.248 18 D C -0.715 175.658 176.300 0.122 0.000 1.086 18 D CA -0.018 54.039 54.000 0.095 0.000 0.948 18 D CB 1.248 42.109 40.800 0.101 0.000 1.162 18 D HN 0.218 nan 8.370 nan 0.000 0.446 19 A N 0.673 123.591 122.820 0.163 0.000 2.612 19 A HA 0.747 5.068 4.320 0.002 0.000 0.293 19 A C -1.623 176.136 177.584 0.292 0.000 1.075 19 A CA -0.793 51.342 52.037 0.163 0.000 0.680 19 A CB 0.958 20.005 19.000 0.079 0.000 1.279 19 A HN 0.545 nan 8.150 nan 0.000 0.411 20 F N -1.311 118.706 119.950 0.112 0.000 2.773 20 F HA 0.836 5.364 4.527 0.001 0.000 0.314 20 F C -1.639 174.295 175.800 0.224 0.000 1.160 20 F CA -1.119 56.971 58.000 0.150 0.000 0.920 20 F CB 1.056 40.122 39.000 0.111 0.000 1.323 20 F HN 1.064 nan 8.300 nan 0.000 0.457 21 Y N 2.035 122.436 120.300 0.168 0.000 2.474 21 Y HA 0.713 5.264 4.550 0.001 0.000 0.326 21 Y C -2.215 173.795 175.900 0.182 0.000 1.160 21 Y CA -1.280 56.832 58.100 0.020 0.000 1.056 21 Y CB 1.491 39.954 38.460 0.004 0.000 1.330 21 Y HN 0.779 nan 8.280 nan 0.000 0.447 22 I N 4.516 124.664 120.570 -0.704 0.000 2.509 22 I HA 0.262 4.433 4.170 0.002 0.000 0.293 22 I C -0.867 174.633 176.117 -1.028 0.000 1.020 22 I CA -0.938 60.069 61.300 -0.488 0.000 1.088 22 I CB 1.805 39.803 38.000 -0.004 0.000 1.267 22 I HN 0.617 nan 8.210 nan 0.000 0.430 23 D N 5.914 125.765 120.400 -0.915 0.000 2.551 23 D HA 0.021 4.662 4.640 0.002 0.000 0.223 23 D C 1.099 177.158 176.300 -0.402 0.000 1.144 23 D CA 0.089 53.639 54.000 -0.750 0.000 1.025 23 D CB 0.555 40.705 40.800 -1.084 0.000 1.085 23 D HN 0.365 nan 8.370 nan 0.000 0.506 24 E N 2.388 122.402 120.200 -0.310 0.000 2.085 24 E HA -0.255 4.096 4.350 0.002 0.000 0.194 24 E C 2.109 178.620 176.600 -0.149 0.000 0.994 24 E CA 1.622 57.923 56.400 -0.165 0.000 0.801 24 E CB -0.470 29.146 29.700 -0.141 0.000 0.743 24 E HN 0.617 nan 8.360 nan 0.000 0.453 25 K N 2.099 122.382 120.400 -0.195 0.000 1.977 25 K HA -0.188 4.134 4.320 0.002 0.000 0.218 25 K C 1.946 178.320 176.600 -0.376 0.000 1.051 25 K CA 1.952 58.054 56.287 -0.310 0.000 0.953 25 K CB -1.180 31.083 32.500 -0.395 0.000 0.727 25 K HN 0.282 nan 8.250 nan 0.000 0.445 26 H N -0.914 118.128 119.070 -0.048 0.000 2.654 26 H HA 0.184 4.741 4.556 0.002 0.000 0.264 26 H C 0.271 175.580 175.328 -0.031 0.000 0.954 26 H CA 0.554 56.589 56.048 -0.022 0.000 1.199 26 H CB 0.831 30.595 29.762 0.003 0.000 1.446 26 H HN 0.631 nan 8.280 nan 0.000 0.516 27 Q N 0.351 120.133 119.800 -0.030 0.000 2.487 27 Q HA -0.184 4.157 4.340 0.002 0.000 0.279 27 Q C 0.968 176.939 176.000 -0.049 0.000 1.228 27 Q CA 0.039 55.820 55.803 -0.036 0.000 0.873 27 Q CB -0.382 28.460 28.738 0.173 0.000 1.260 27 Q HN 0.268 nan 8.270 nan 0.000 0.471 28 R N -0.439 119.969 120.500 -0.153 0.000 2.189 28 R HA 0.140 4.481 4.340 0.002 0.000 0.203 28 R C 0.742 177.045 176.300 0.004 0.000 1.012 28 R CA 1.194 57.311 56.100 0.028 0.000 1.015 28 R CB 0.276 30.681 30.300 0.176 0.000 0.938 28 R HN 0.366 nan 8.270 nan 0.000 0.472 29 F N -2.131 117.528 119.950 -0.485 0.000 2.626 29 F HA 0.683 5.212 4.527 0.002 0.000 0.311 29 F C -1.227 174.001 175.800 -0.953 0.000 1.088 29 F CA -2.015 55.721 58.000 -0.439 0.000 0.949 29 F CB 1.021 39.978 39.000 -0.072 0.000 1.322 29 F HN -0.295 nan 8.300 nan 0.000 0.461 30 F N 1.889 122.052 119.950 0.355 0.000 2.588 30 F HA 0.796 5.324 4.527 0.001 0.000 0.310 30 F C -0.699 175.314 175.800 0.355 0.000 1.082 30 F CA -1.051 57.099 58.000 0.250 0.000 0.929 30 F CB 2.255 41.343 39.000 0.147 0.000 1.254 30 F HN 0.428 nan 8.300 nan 0.000 0.455 31 I N 1.849 122.715 120.570 0.494 0.000 2.865 31 I HA 0.776 4.947 4.170 0.002 0.000 0.302 31 I C -1.391 174.945 176.117 0.365 0.000 1.140 31 I CA -1.213 60.324 61.300 0.395 0.000 1.021 31 I CB 2.616 40.829 38.000 0.355 0.000 1.233 31 I HN 0.268 nan 8.210 nan 0.000 0.427 32 V N 2.802 122.884 119.914 0.279 0.000 2.852 32 V HA 0.751 4.872 4.120 0.002 0.000 0.300 32 V C -0.927 175.278 176.094 0.185 0.000 1.205 32 V CA -0.508 61.944 62.300 0.253 0.000 0.940 32 V CB 1.878 33.819 31.823 0.198 0.000 1.047 32 V HN 0.864 nan 8.190 nan 0.000 0.429 33 A N 2.464 125.383 122.820 0.164 0.000 2.375 33 A HA 0.718 5.039 4.320 0.002 0.000 0.295 33 A C -1.155 176.491 177.584 0.104 0.000 1.066 33 A CA -0.461 51.647 52.037 0.118 0.000 0.722 33 A CB 1.394 20.445 19.000 0.086 0.000 1.206 33 A HN 0.751 nan 8.150 nan 0.000 0.435 34 D N 2.823 123.277 120.400 0.090 0.000 2.359 34 D HA 0.462 5.103 4.640 0.002 0.000 0.230 34 D C 0.504 176.839 176.300 0.059 0.000 1.118 34 D CA 0.382 54.425 54.000 0.071 0.000 0.844 34 D CB 1.353 42.190 40.800 0.062 0.000 1.059 34 D HN 0.650 nan 8.370 nan 0.000 0.493 35 G N 2.970 111.800 108.800 0.051 0.000 2.504 35 G HA2 0.608 4.569 3.960 0.002 0.000 0.288 35 G HA3 0.608 4.569 3.960 0.002 0.000 0.288 35 G C -0.041 174.877 174.900 0.030 0.000 1.182 35 G CA -0.567 44.557 45.100 0.041 0.000 0.894 35 G HN 0.609 nan 8.290 nan 0.000 0.521 36 M N -0.274 119.342 119.600 0.027 0.000 2.520 36 M HA 0.775 5.256 4.480 0.002 0.000 0.283 36 M C -0.497 175.815 176.300 0.020 0.000 1.237 36 M CA -0.680 54.631 55.300 0.019 0.000 0.885 36 M CB 2.410 35.023 32.600 0.022 0.000 1.727 36 M HN 1.726 nan 8.290 nan 0.000 0.468 37 G N 0.791 109.597 108.800 0.010 0.000 2.542 37 G HA2 0.403 4.364 3.960 0.002 0.000 0.391 37 G HA3 0.403 4.364 3.960 0.002 0.000 0.391 37 G C -0.541 174.358 174.900 -0.001 0.000 1.551 37 G CA -0.461 44.649 45.100 0.016 0.000 0.946 37 G HN 1.224 nan 8.290 nan 0.000 0.662 38 G N -0.279 108.507 108.800 -0.023 0.000 2.684 38 G HA2 0.547 4.508 3.960 0.002 0.000 0.255 38 G HA3 0.547 4.508 3.960 0.002 0.000 0.255 38 G C 0.530 175.399 174.900 -0.052 0.000 1.219 38 G CA 0.462 45.486 45.100 -0.128 0.000 0.901 38 G HN 1.891 nan 8.290 nan 0.000 0.548 39 H N -1.351 117.723 119.070 0.006 0.000 2.604 39 H HA -0.103 4.454 4.556 0.002 0.000 0.321 39 H C 1.480 176.812 175.328 0.006 0.000 1.132 39 H CA 1.173 57.225 56.048 0.006 0.000 1.129 39 H CB -1.623 28.142 29.762 0.005 0.000 1.526 39 H HN 1.814 nan 8.280 nan 0.000 0.415 40 A N -1.214 121.644 122.820 0.064 0.000 2.826 40 A HA -0.281 4.040 4.320 0.002 0.000 0.274 40 A C 2.192 179.806 177.584 0.050 0.000 1.443 40 A CA 1.790 53.856 52.037 0.047 0.000 0.833 40 A CB -1.840 17.190 19.000 0.050 0.000 1.023 40 A HN 1.187 nan 8.150 nan 0.000 0.600 41 G N -0.711 108.122 108.800 0.056 0.000 2.408 41 G HA2 0.145 4.106 3.960 0.002 0.000 0.217 41 G HA3 0.145 4.106 3.960 0.002 0.000 0.217 41 G C 1.619 176.540 174.900 0.035 0.000 1.150 41 G CA 1.354 46.484 45.100 0.051 0.000 0.776 41 G HN 1.516 nan 8.290 nan 0.000 0.542 42 G N 0.906 109.722 108.800 0.028 0.000 2.418 42 G HA2 -0.117 3.844 3.960 0.002 0.000 0.217 42 G HA3 -0.117 3.844 3.960 0.002 0.000 0.217 42 G C 1.622 176.539 174.900 0.029 0.000 1.158 42 G CA 1.279 46.394 45.100 0.026 0.000 0.771 42 G HN 0.458 nan 8.290 nan 0.000 0.545 43 E N 0.476 120.693 120.200 0.028 0.000 2.051 43 E HA -0.068 4.283 4.350 0.002 0.000 0.192 43 E C 2.450 179.067 176.600 0.028 0.000 0.991 43 E CA 0.985 57.401 56.400 0.028 0.000 0.799 43 E CB -0.131 29.584 29.700 0.024 0.000 0.748 43 E HN 0.301 nan 8.360 nan 0.000 0.449 44 E N 0.252 120.470 120.200 0.029 0.000 2.058 44 E HA -0.195 4.156 4.350 0.002 0.000 0.194 44 E C 2.043 178.662 176.600 0.031 0.000 0.997 44 E CA 1.191 57.609 56.400 0.029 0.000 0.801 44 E CB -0.246 29.472 29.700 0.030 0.000 0.746 44 E HN 0.254 nan 8.360 nan 0.000 0.450 45 A N 1.271 124.109 122.820 0.030 0.000 1.851 45 A HA -0.224 4.097 4.320 0.002 0.000 0.216 45 A C 2.453 180.056 177.584 0.032 0.000 1.195 45 A CA 2.884 54.938 52.037 0.028 0.000 0.622 45 A CB -0.940 18.076 19.000 0.027 0.000 0.831 45 A HN 0.401 nan 8.150 nan 0.000 0.444 46 S N -0.075 115.646 115.700 0.035 0.000 2.370 46 S HA -0.266 4.205 4.470 0.002 0.000 0.226 46 S C 2.107 176.727 174.600 0.034 0.000 1.033 46 S CA 1.513 59.738 58.200 0.041 0.000 1.011 46 S CB -0.579 62.652 63.200 0.052 0.000 0.852 46 S HN 0.628 nan 8.310 nan 0.000 0.457 47 R N 1.044 121.561 120.500 0.028 0.000 2.080 47 R HA -0.011 4.330 4.340 0.002 0.000 0.236 47 R C 2.473 178.786 176.300 0.021 0.000 1.137 47 R CA 1.646 57.755 56.100 0.014 0.000 0.943 47 R CB -0.608 29.697 30.300 0.008 0.000 0.846 47 R HN 0.496 nan 8.270 nan 0.000 0.431 48 L N 0.480 121.734 121.223 0.051 0.000 2.013 48 L HA -0.228 4.113 4.340 0.002 0.000 0.212 48 L C 2.782 179.731 176.870 0.131 0.000 1.073 48 L CA 1.583 56.498 54.840 0.125 0.000 0.753 48 L CB -0.609 41.519 42.059 0.114 0.000 0.890 48 L HN 0.397 nan 8.230 nan 0.000 0.432 49 A N -0.541 122.308 122.820 0.050 0.000 1.865 49 A HA -0.186 4.135 4.320 0.002 0.000 0.217 49 A C 2.306 179.876 177.584 -0.022 0.000 1.191 49 A CA 2.100 54.135 52.037 -0.004 0.000 0.623 49 A CB -0.950 18.035 19.000 -0.026 0.000 0.826 49 A HN 0.206 nan 8.150 nan 0.000 0.444 50 V N 0.524 120.433 119.914 -0.008 0.000 2.295 50 V HA -0.263 3.858 4.120 0.002 0.000 0.246 50 V C 2.229 178.276 176.094 -0.078 0.000 1.049 50 V CA 2.490 64.780 62.300 -0.016 0.000 1.024 50 V CB -0.989 30.844 31.823 0.017 0.000 0.648 50 V HN 0.540 nan 8.190 nan 0.000 0.447 51 D N -1.177 119.168 120.400 -0.091 0.000 2.097 51 D HA -0.160 4.481 4.640 0.002 0.000 0.195 51 D C 2.207 178.389 176.300 -0.198 0.000 0.989 51 D CA 1.347 55.241 54.000 -0.178 0.000 0.827 51 D CB -0.312 40.373 40.800 -0.192 0.000 0.966 51 D HN 0.478 nan 8.370 nan 0.000 0.456 52 H N -0.179 118.847 119.070 -0.074 0.000 2.357 52 H HA 0.036 4.593 4.556 0.002 0.000 0.301 52 H C 2.370 177.660 175.328 -0.064 0.000 1.082 52 H CA 0.701 56.718 56.048 -0.052 0.000 1.342 52 H CB -0.038 29.697 29.762 -0.045 0.000 1.389 52 H HN 0.195 nan 8.280 nan 0.000 0.511 53 I N 0.385 120.944 120.570 -0.018 0.000 2.202 53 I HA -0.241 3.930 4.170 0.002 0.000 0.242 53 I C 2.952 178.996 176.117 -0.121 0.000 1.091 53 I CA 0.781 62.016 61.300 -0.109 0.000 1.368 53 I CB -0.208 37.655 38.000 -0.229 0.000 1.058 53 I HN 0.106 nan 8.210 nan 0.000 0.410 54 R N 1.288 121.707 120.500 -0.135 0.000 2.097 54 R HA -0.272 4.069 4.340 0.002 0.000 0.236 54 R C 2.178 178.380 176.300 -0.164 0.000 1.135 54 R CA 2.222 58.219 56.100 -0.172 0.000 0.934 54 R CB -0.789 29.346 30.300 -0.275 0.000 0.846 54 R HN 0.461 nan 8.270 nan 0.000 0.431 55 Q N -0.944 118.785 119.800 -0.118 0.000 2.096 55 Q HA -0.228 4.113 4.340 0.002 0.000 0.204 55 Q C 2.041 178.026 176.000 -0.025 0.000 0.982 55 Q CA 1.910 57.667 55.803 -0.077 0.000 0.850 55 Q CB -0.325 28.356 28.738 -0.096 0.000 0.901 55 Q HN 0.480 nan 8.270 nan 0.000 0.422 56 Y N 0.610 120.870 120.300 -0.067 0.000 2.224 56 Y HA -0.202 4.350 4.550 0.002 0.000 0.289 56 Y C 1.786 177.693 175.900 0.010 0.000 1.146 56 Y CA 1.502 59.603 58.100 0.002 0.000 1.182 56 Y CB -0.004 38.416 38.460 -0.067 0.000 0.983 56 Y HN 0.114 nan 8.280 nan 0.000 0.524 57 L N -0.291 120.881 121.223 -0.085 0.000 2.072 57 L HA -0.168 4.173 4.340 0.002 0.000 0.205 57 L C 2.163 178.907 176.870 -0.210 0.000 1.079 57 L CA 1.397 56.085 54.840 -0.253 0.000 0.752 57 L CB -0.515 41.092 42.059 -0.753 0.000 0.906 57 L HN 0.232 nan 8.230 nan 0.000 0.436 58 E N -0.521 119.584 120.200 -0.160 0.000 2.409 58 E HA -0.129 4.222 4.350 0.002 0.000 0.198 58 E C 1.795 178.339 176.600 -0.093 0.000 1.024 58 E CA 1.289 57.673 56.400 -0.027 0.000 0.861 58 E CB 0.051 29.784 29.700 0.055 0.000 0.788 58 E HN 0.522 nan 8.360 nan 0.000 0.521 59 T N -0.560 113.889 114.554 -0.175 0.000 3.010 59 T HA -0.007 4.344 4.350 0.002 0.000 0.252 59 T C 0.819 175.184 174.700 -0.558 0.000 1.047 59 T CA 0.690 62.572 62.100 -0.364 0.000 1.140 59 T CB 0.012 68.594 68.868 -0.476 0.000 0.885 59 T HN 0.229 nan 8.240 nan 0.000 0.464 60 H N 0.149 119.025 119.070 -0.325 0.000 2.528 60 H HA 0.599 5.157 4.556 0.003 0.000 0.282 60 H C 1.837 177.073 175.328 -0.154 0.000 1.097 60 H CA -0.063 55.835 56.048 -0.249 0.000 1.121 60 H CB -0.830 28.728 29.762 -0.340 0.000 1.590 60 H HN 0.192 nan 8.280 nan 0.000 0.553 61 L N 0.553 121.750 121.223 -0.043 0.000 1.976 61 L HA -0.070 4.271 4.340 0.002 0.000 0.209 61 L C 2.426 179.288 176.870 -0.013 0.000 1.071 61 L CA 2.819 57.645 54.840 -0.023 0.000 0.746 61 L CB -1.706 40.351 42.059 -0.003 0.000 0.890 61 L HN 0.577 nan 8.230 nan 0.000 0.432 62 E N -0.231 119.953 120.200 -0.025 0.000 2.077 62 E HA -0.319 4.033 4.350 0.002 0.000 0.193 62 E C 1.933 178.542 176.600 0.016 0.000 0.989 62 E CA 1.469 57.862 56.400 -0.012 0.000 0.800 62 E CB -1.200 28.481 29.700 -0.032 0.000 0.746 62 E HN 0.819 nan 8.360 nan 0.000 0.452 63 D N -0.769 119.632 120.400 0.003 0.000 2.144 63 D HA -0.015 4.626 4.640 0.002 0.000 0.199 63 D C 1.211 177.582 176.300 0.117 0.000 0.984 63 D CA 0.928 54.954 54.000 0.043 0.000 0.834 63 D CB 0.157 40.958 40.800 0.002 0.000 0.955 63 D HN 0.381 nan 8.370 nan 0.000 0.465 64 L N 0.066 121.319 121.223 0.050 0.000 3.122 64 L HA 0.163 4.504 4.340 0.002 0.000 0.274 64 L C 1.596 178.341 176.870 -0.209 0.000 1.222 64 L CA -0.123 54.667 54.840 -0.083 0.000 1.028 64 L CB 0.339 42.339 42.059 -0.099 0.000 1.386 64 L HN -0.073 nan 8.230 nan 0.000 0.578 65 Q N -0.295 119.465 119.800 -0.066 0.000 2.364 65 Q HA -0.240 4.101 4.340 0.002 0.000 0.209 65 Q C 1.617 177.559 176.000 -0.096 0.000 0.977 65 Q CA 2.102 57.856 55.803 -0.082 0.000 0.885 65 Q CB -0.559 28.180 28.738 0.002 0.000 0.941 65 Q HN 0.747 nan 8.270 nan 0.000 0.464 66 H N -1.179 117.864 119.070 -0.046 0.000 2.529 66 H HA 0.133 4.690 4.556 0.002 0.000 0.277 66 H C -0.100 175.188 175.328 -0.067 0.000 0.999 66 H CA 0.935 56.964 56.048 -0.032 0.000 1.256 66 H CB 0.265 30.018 29.762 -0.014 0.000 1.402 66 H HN 0.238 nan 8.280 nan 0.000 0.566 67 D N 0.780 120.744 120.400 -0.727 0.000 2.552 67 D HA 0.117 4.758 4.640 0.002 0.000 0.285 67 D C -1.750 174.257 176.300 -0.488 0.000 1.206 67 D CA -2.564 51.098 54.000 -0.563 0.000 0.826 67 D CB 0.914 41.325 40.800 -0.648 0.000 1.179 67 D HN 0.105 nan 8.370 nan 0.000 0.508 68 P HA -0.177 nan 4.420 nan 0.000 0.215 68 P C 1.595 178.563 177.300 -0.553 0.000 1.153 68 P CA 0.615 63.281 63.100 -0.724 0.000 0.853 68 P CB 0.530 31.331 31.700 -1.497 0.000 0.788 69 V N 0.628 120.211 119.914 -0.552 0.000 2.252 69 V HA -0.260 3.861 4.120 0.002 0.000 0.249 69 V C 2.737 178.722 176.094 -0.182 0.000 1.056 69 V CA 2.898 65.034 62.300 -0.273 0.000 1.022 69 V CB -2.114 29.614 31.823 -0.158 0.000 0.641 69 V HN 0.187 nan 8.190 nan 0.000 0.445 70 T N 0.368 114.814 114.554 -0.180 0.000 2.684 70 T HA -0.207 4.144 4.350 0.002 0.000 0.267 70 T C 1.870 176.506 174.700 -0.106 0.000 1.036 70 T CA 1.953 63.977 62.100 -0.127 0.000 1.148 70 T CB -0.425 68.373 68.868 -0.116 0.000 0.863 70 T HN 0.291 nan 8.240 nan 0.000 0.436 71 L N 1.132 122.283 121.223 -0.119 0.000 1.963 71 L HA -0.111 4.230 4.340 0.002 0.000 0.220 71 L C 2.264 179.132 176.870 -0.002 0.000 1.076 71 L CA 1.795 56.617 54.840 -0.029 0.000 0.772 71 L CB -1.007 41.002 42.059 -0.082 0.000 0.892 71 L HN 0.267 nan 8.230 nan 0.000 0.435 72 L N -0.858 120.349 121.223 -0.027 0.000 1.989 72 L HA -0.254 4.087 4.340 0.002 0.000 0.211 72 L C 2.834 179.758 176.870 0.091 0.000 1.071 72 L CA 1.830 56.720 54.840 0.084 0.000 0.749 72 L CB -0.646 41.459 42.059 0.077 0.000 0.890 72 L HN 0.361 nan 8.230 nan 0.000 0.431 73 R N -0.213 120.256 120.500 -0.051 0.000 2.096 73 R HA -0.260 4.081 4.340 0.002 0.000 0.240 73 R C 2.381 178.629 176.300 -0.087 0.000 1.139 73 R CA 1.950 57.999 56.100 -0.085 0.000 0.952 73 R CB -0.127 30.109 30.300 -0.106 0.000 0.854 73 R HN 0.260 nan 8.270 nan 0.000 0.436 74 Q N -0.066 119.628 119.800 -0.177 0.000 2.084 74 Q HA -0.053 4.288 4.340 0.002 0.000 0.202 74 Q C 1.909 177.493 176.000 -0.694 0.000 0.978 74 Q CA 2.078 57.652 55.803 -0.382 0.000 0.844 74 Q CB -0.340 28.176 28.738 -0.370 0.000 0.898 74 Q HN 0.463 nan 8.270 nan 0.000 0.426 75 A N -0.476 121.948 122.820 -0.660 0.000 1.865 75 A HA -0.202 4.119 4.320 0.002 0.000 0.217 75 A C 1.909 179.325 177.584 -0.280 0.000 1.191 75 A CA 1.636 53.319 52.037 -0.591 0.000 0.623 75 A CB -1.082 17.840 19.000 -0.131 0.000 0.826 75 A HN 0.417 nan 8.150 nan 0.000 0.444 76 F N 0.037 119.854 119.950 -0.221 0.000 2.120 76 F HA -0.196 4.334 4.527 0.006 0.000 0.300 76 F C 2.165 177.880 175.800 -0.142 0.000 1.095 76 F CA 1.664 59.586 58.000 -0.130 0.000 1.249 76 F CB -0.596 38.352 39.000 -0.087 0.000 0.995 76 F HN 0.106 nan 8.300 nan 0.000 0.480 77 L N -0.842 120.375 121.223 -0.010 0.000 2.046 77 L HA -0.200 4.141 4.340 0.002 0.000 0.208 77 L C 2.705 179.514 176.870 -0.102 0.000 1.077 77 L CA 1.071 55.877 54.840 -0.056 0.000 0.747 77 L CB -1.118 40.887 42.059 -0.090 0.000 0.896 77 L HN 0.126 nan 8.230 nan 0.000 0.432 78 A N 0.167 122.860 122.820 -0.212 0.000 1.948 78 A HA -0.234 4.087 4.320 0.002 0.000 0.220 78 A C 2.511 179.985 177.584 -0.183 0.000 1.177 78 A CA 2.055 53.978 52.037 -0.189 0.000 0.636 78 A CB -0.677 18.197 19.000 -0.209 0.000 0.815 78 A HN 0.429 nan 8.150 nan 0.000 0.449 79 A N -0.205 122.523 122.820 -0.154 0.000 1.872 79 A HA -0.156 4.165 4.320 0.002 0.000 0.214 79 A C 2.056 179.568 177.584 -0.119 0.000 1.187 79 A CA 1.466 53.415 52.037 -0.147 0.000 0.614 79 A CB -0.749 18.173 19.000 -0.131 0.000 0.826 79 A HN 0.673 nan 8.150 nan 0.000 0.442 80 N N -1.060 117.603 118.700 -0.062 0.000 2.137 80 N HA -0.289 4.452 4.740 0.002 0.000 0.190 80 N C 1.741 177.220 175.510 -0.052 0.000 1.017 80 N CA 1.903 54.933 53.050 -0.033 0.000 0.859 80 N CB -0.261 38.229 38.487 0.004 0.000 1.002 80 N HN 0.752 nan 8.380 nan 0.000 0.428 81 H N 0.267 119.258 119.070 -0.131 0.000 2.299 81 H HA 0.038 4.595 4.556 0.001 0.000 0.302 81 H C 2.098 177.330 175.328 -0.160 0.000 1.078 81 H CA 2.123 58.094 56.048 -0.128 0.000 1.323 81 H CB -0.347 29.336 29.762 -0.132 0.000 1.381 81 H HN 0.323 nan 8.280 nan 0.000 0.498 82 A N 1.077 123.818 122.820 -0.132 0.000 1.884 82 A HA -0.224 4.097 4.320 0.002 0.000 0.219 82 A C 2.555 180.051 177.584 -0.147 0.000 1.197 82 A CA 2.123 54.014 52.037 -0.244 0.000 0.637 82 A CB -1.072 17.521 19.000 -0.677 0.000 0.827 82 A HN 0.556 nan 8.150 nan 0.000 0.450 83 I N -0.750 119.746 120.570 -0.122 0.000 2.142 83 I HA -0.222 3.949 4.170 0.002 0.000 0.240 83 I C 2.380 178.441 176.117 -0.092 0.000 1.078 83 I CA 1.370 62.627 61.300 -0.072 0.000 1.343 83 I CB -0.517 37.455 38.000 -0.046 0.000 1.046 83 I HN 0.166 nan 8.210 nan 0.000 0.405 84 V N 0.642 120.476 119.914 -0.133 0.000 2.453 84 V HA -0.279 3.842 4.120 0.002 0.000 0.252 84 V C 2.574 178.566 176.094 -0.170 0.000 1.068 84 V CA 1.751 63.964 62.300 -0.145 0.000 1.070 84 V CB -0.639 31.075 31.823 -0.181 0.000 0.664 84 V HN 0.415 nan 8.190 nan 0.000 0.461 85 E N -0.359 119.699 120.200 -0.237 0.000 2.077 85 E HA -0.192 4.159 4.350 0.002 0.000 0.193 85 E C 2.360 178.909 176.600 -0.084 0.000 0.989 85 E CA 1.073 57.365 56.400 -0.180 0.000 0.800 85 E CB -0.175 29.431 29.700 -0.157 0.000 0.746 85 E HN 0.536 nan 8.360 nan 0.000 0.452 86 Q N 0.326 120.089 119.800 -0.062 0.000 2.119 86 Q HA -0.110 4.231 4.340 0.002 0.000 0.201 86 Q C 2.143 178.128 176.000 -0.026 0.000 0.972 86 Q CA 1.009 56.795 55.803 -0.028 0.000 0.847 86 Q CB -0.213 28.519 28.738 -0.011 0.000 0.903 86 Q HN 0.482 nan 8.270 nan 0.000 0.433 87 Q N -0.236 119.543 119.800 -0.034 0.000 2.050 87 Q HA -0.134 4.207 4.340 0.002 0.000 0.202 87 Q C 2.210 178.196 176.000 -0.024 0.000 0.980 87 Q CA 1.417 57.207 55.803 -0.023 0.000 0.840 87 Q CB -0.212 28.511 28.738 -0.025 0.000 0.898 87 Q HN 0.120 nan 8.270 nan 0.000 0.424 88 R N 0.539 121.017 120.500 -0.037 0.000 2.200 88 R HA -0.098 4.243 4.340 0.002 0.000 0.234 88 R C 1.867 178.153 176.300 -0.023 0.000 1.127 88 R CA 1.364 57.445 56.100 -0.032 0.000 0.989 88 R CB -0.552 29.722 30.300 -0.044 0.000 0.869 88 R HN 0.521 nan 8.270 nan 0.000 0.459 89 Q N -0.360 119.427 119.800 -0.021 0.000 1.957 89 Q HA 0.189 4.530 4.340 0.002 0.000 0.251 89 Q C 1.379 177.370 176.000 -0.015 0.000 0.973 89 Q CA 0.601 56.395 55.803 -0.015 0.000 0.862 89 Q CB -0.484 28.248 28.738 -0.011 0.000 0.962 89 Q HN 0.616 nan 8.270 nan 0.000 0.473 90 N N 1.037 119.729 118.700 -0.014 0.000 2.418 90 N HA 0.173 4.914 4.740 0.002 0.000 0.277 90 N C 0.728 176.226 175.510 -0.019 0.000 1.317 90 N CA 0.626 53.665 53.050 -0.018 0.000 0.922 90 N CB -0.407 nan 38.487 nan 0.000 1.194 90 N HN 0.498 nan 8.380 nan 0.000 0.485 91 S N 0.146 115.829 115.700 -0.028 0.000 2.515 91 S HA 0.328 4.799 4.470 0.002 0.000 0.231 91 S C 2.230 176.813 174.600 -0.028 0.000 0.987 91 S CA 1.314 59.500 58.200 -0.023 0.000 0.936 91 S CB 0.014 63.199 63.200 -0.024 0.000 0.766 91 S HN 1.249 nan 8.310 nan 0.000 0.528 92 A N 0.860 123.641 122.820 -0.065 0.000 2.067 92 A HA 0.131 4.452 4.320 0.002 0.000 0.217 92 A C 1.913 179.528 177.584 0.051 0.000 1.156 92 A CA 0.591 52.559 52.037 -0.114 0.000 0.683 92 A CB -0.002 18.800 19.000 -0.331 0.000 0.808 92 A HN 0.480 nan 8.150 nan 0.000 0.455 93 R N -0.889 119.633 120.500 0.038 0.000 2.633 93 R HA 0.375 4.716 4.340 0.002 0.000 0.348 93 R C 1.526 177.849 176.300 0.039 0.000 1.100 93 R CA 0.423 56.560 56.100 0.062 0.000 1.068 93 R CB 0.197 30.525 30.300 0.047 0.000 1.351 93 R HN 0.368 nan 8.270 nan 0.000 0.575 94 A N 1.969 124.808 122.820 0.032 0.000 1.978 94 A HA -0.202 4.119 4.320 0.002 0.000 0.220 94 A C 1.456 179.056 177.584 0.026 0.000 1.170 94 A CA 1.866 53.916 52.037 0.021 0.000 0.636 94 A CB -0.183 18.829 19.000 0.019 0.000 0.810 94 A HN 0.410 nan 8.150 nan 0.000 0.448 95 D N -0.131 120.293 120.400 0.041 0.000 2.370 95 D HA 0.106 4.747 4.640 0.002 0.000 0.230 95 D C 0.718 177.041 176.300 0.038 0.000 1.143 95 D CA -0.269 53.756 54.000 0.041 0.000 0.834 95 D CB -0.950 39.878 40.800 0.047 0.000 0.944 95 D HN 0.661 nan 8.370 nan 0.000 0.504 96 M N -0.945 118.675 119.600 0.034 0.000 2.240 96 M HA 0.591 5.072 4.480 0.002 0.000 0.333 96 M C 0.170 176.485 176.300 0.026 0.000 1.110 96 M CA -0.036 55.282 55.300 0.031 0.000 1.173 96 M CB 1.367 33.984 32.600 0.029 0.000 1.458 96 M HN -0.052 nan 8.290 nan 0.000 0.458 97 G N 0.146 108.963 108.800 0.029 0.000 2.559 97 G HA2 0.610 4.571 3.960 0.002 0.000 0.291 97 G HA3 0.610 4.571 3.960 0.002 0.000 0.291 97 G C -1.808 173.113 174.900 0.035 0.000 1.424 97 G CA -0.339 44.779 45.100 0.030 0.000 0.786 97 G HN 0.951 nan 8.290 nan 0.000 0.485 98 T N -1.369 113.210 114.554 0.041 0.000 2.786 98 T HA 0.727 5.078 4.350 0.002 0.000 0.316 98 T C -0.153 174.589 174.700 0.068 0.000 1.503 98 T CA 0.464 62.594 62.100 0.050 0.000 1.019 98 T CB 1.439 70.332 68.868 0.042 0.000 1.415 98 T HN 1.472 nan 8.240 nan 0.000 0.496 99 T N 0.206 114.810 114.554 0.083 0.000 2.938 99 T HA 0.938 5.289 4.350 0.002 0.000 0.285 99 T C -0.338 174.439 174.700 0.129 0.000 1.028 99 T CA -0.416 61.753 62.100 0.116 0.000 1.005 99 T CB 1.522 70.458 68.868 0.113 0.000 1.157 99 T HN 1.353 nan 8.240 nan 0.000 0.550 100 A N 0.361 123.298 122.820 0.194 0.000 2.577 100 A HA 0.665 4.986 4.320 0.002 0.000 0.297 100 A C -0.959 176.825 177.584 0.334 0.000 1.060 100 A CA -0.697 51.461 52.037 0.201 0.000 0.697 100 A CB 1.258 20.291 19.000 0.055 0.000 1.281 100 A HN 1.820 nan 8.150 nan 0.000 0.402 101 V N -0.542 119.547 119.914 0.292 0.000 2.709 101 V HA 0.935 5.056 4.120 0.002 0.000 0.308 101 V C -0.595 175.700 176.094 0.336 0.000 1.062 101 V CA -0.830 61.662 62.300 0.320 0.000 0.901 101 V CB 1.196 33.137 31.823 0.196 0.000 1.003 101 V HN 1.022 nan 8.190 nan 0.000 0.425 102 V N 4.681 124.832 119.914 0.395 0.000 2.971 102 V HA 0.598 4.719 4.120 0.002 0.000 0.309 102 V C -0.642 175.681 176.094 0.382 0.000 1.130 102 V CA -0.444 62.094 62.300 0.397 0.000 0.964 102 V CB 2.312 34.392 31.823 0.428 0.000 1.029 102 V HN 0.873 nan 8.190 nan 0.000 0.427 103 I N 4.178 125.007 120.570 0.432 0.000 2.465 103 I HA 0.483 4.654 4.170 0.002 0.000 0.291 103 I C -1.381 175.023 176.117 0.478 0.000 1.014 103 I CA -0.742 60.819 61.300 0.435 0.000 1.093 103 I CB 2.003 40.267 38.000 0.440 0.000 1.267 103 I HN 0.375 nan 8.210 nan 0.000 0.431 104 L N 8.006 129.492 121.223 0.438 0.000 2.342 104 L HA 0.520 4.862 4.340 0.002 0.000 0.276 104 L C -0.960 176.171 176.870 0.434 0.000 0.997 104 L CA -0.201 54.881 54.840 0.404 0.000 0.838 104 L CB 1.170 43.413 42.059 0.307 0.000 1.224 104 L HN 0.415 nan 8.230 nan 0.000 0.416 105 L N 3.649 125.096 121.223 0.373 0.000 2.371 105 L HA 0.338 4.679 4.340 0.002 0.000 0.272 105 L C 0.090 177.132 176.870 0.288 0.000 1.124 105 L CA -0.619 54.418 54.840 0.328 0.000 0.816 105 L CB 0.771 43.014 42.059 0.306 0.000 1.129 105 L HN 0.557 nan 8.230 nan 0.000 0.448 106 D N 1.333 121.902 120.400 0.282 0.000 2.368 106 D HA 0.164 4.805 4.640 0.002 0.000 0.240 106 D C 1.227 177.626 176.300 0.165 0.000 1.169 106 D CA 0.654 54.797 54.000 0.238 0.000 0.906 106 D CB 0.961 41.903 40.800 0.236 0.000 1.187 106 D HN 0.666 nan 8.370 nan 0.000 0.435 107 E N 1.295 121.572 120.200 0.129 0.000 2.086 107 E HA -0.213 4.138 4.350 0.002 0.000 0.200 107 E C 1.626 178.282 176.600 0.094 0.000 1.012 107 E CA 2.337 58.794 56.400 0.095 0.000 0.812 107 E CB -1.105 nan 29.700 nan 0.000 0.743 107 E HN 0.486 nan 8.360 nan 0.000 0.453 108 K N 0.572 121.030 120.400 0.096 0.000 2.911 108 K HA 0.503 4.824 4.320 0.002 0.000 0.239 108 K C 1.664 178.319 176.600 0.091 0.000 1.090 108 K CA 0.643 56.980 56.287 0.084 0.000 1.225 108 K CB -1.442 31.102 32.500 0.073 0.000 1.087 108 K HN 1.267 nan 8.250 nan 0.000 0.464 109 G N 1.901 110.767 108.800 0.109 0.000 2.465 109 G HA2 -0.345 3.616 3.960 0.002 0.000 0.324 109 G HA3 -0.345 3.616 3.960 0.002 0.000 0.324 109 G C 0.672 175.627 174.900 0.091 0.000 0.847 109 G CA 1.169 46.337 45.100 0.114 0.000 0.858 109 G HN 0.827 nan 8.290 nan 0.000 0.505 110 D N -1.832 118.617 120.400 0.082 0.000 2.380 110 D HA 0.134 4.775 4.640 0.002 0.000 0.212 110 D C 1.306 177.627 176.300 0.036 0.000 1.021 110 D CA 0.063 54.095 54.000 0.054 0.000 0.884 110 D CB 0.305 41.133 40.800 0.046 0.000 1.001 110 D HN 0.419 nan 8.370 nan 0.000 0.506 111 R N 0.178 120.709 120.500 0.052 0.000 2.604 111 R HA 0.741 5.082 4.340 0.002 0.000 0.287 111 R C -1.411 174.897 176.300 0.012 0.000 0.970 111 R CA -0.764 55.326 56.100 -0.016 0.000 0.946 111 R CB 1.657 31.950 30.300 -0.012 0.000 1.127 111 R HN 0.110 nan 8.270 nan 0.000 0.473 112 A N 3.626 126.384 122.820 -0.104 0.000 2.332 112 A HA 0.386 4.707 4.320 0.002 0.000 0.300 112 A C -1.798 175.716 177.584 -0.117 0.000 1.153 112 A CA -0.602 51.437 52.037 0.002 0.000 0.764 112 A CB 0.434 19.458 19.000 0.040 0.000 1.174 112 A HN 0.705 nan 8.150 nan 0.000 0.467 113 W N 1.509 122.877 121.300 0.113 0.000 2.351 113 W HA 0.520 5.179 4.660 -0.002 0.000 0.311 113 W C -0.335 176.255 176.519 0.120 0.000 1.168 113 W CA -0.297 57.108 57.345 0.099 0.000 1.200 113 W CB 1.486 31.001 29.460 0.093 0.000 1.221 113 W HN 0.629 nan 8.180 nan 0.000 0.519 114 C N 3.906 123.370 119.300 0.274 0.000 2.293 114 C HA 0.853 5.314 4.460 0.002 0.000 0.323 114 C C 0.400 175.517 174.990 0.211 0.000 1.240 114 C CA -0.787 58.359 59.018 0.213 0.000 1.497 114 C CB -0.764 27.038 27.740 0.103 0.000 2.171 114 C HN 0.703 nan 8.230 nan 0.000 0.465 115 A N 3.854 126.810 122.820 0.227 0.000 2.355 115 A HA 0.987 5.308 4.320 0.002 0.000 0.324 115 A C -0.576 177.115 177.584 0.179 0.000 1.117 115 A CA -0.198 51.884 52.037 0.075 0.000 0.785 115 A CB 1.015 20.013 19.000 -0.003 0.000 1.254 115 A HN 1.111 nan 8.150 nan 0.000 0.453 116 H N -1.066 117.901 119.070 -0.172 0.000 3.043 116 H HA 0.551 5.108 4.556 0.001 0.000 0.317 116 H C -2.662 172.657 175.328 -0.014 0.000 1.321 116 H CA -0.695 55.360 56.048 0.011 0.000 1.243 116 H CB 0.775 30.524 29.762 -0.021 0.000 1.924 116 H HN 0.667 nan 8.280 nan 0.000 0.527 117 V N 2.347 122.268 119.914 0.012 0.000 2.532 117 V HA 0.643 4.764 4.120 0.002 0.000 0.294 117 V C 0.572 176.783 176.094 0.194 0.000 1.036 117 V CA 0.363 62.724 62.300 0.101 0.000 0.876 117 V CB 0.703 32.652 31.823 0.209 0.000 1.012 117 V HN 1.433 nan 8.190 nan 0.000 0.432 118 G N 4.399 113.314 108.800 0.190 0.000 2.280 118 G HA2 0.064 4.025 3.960 0.002 0.000 0.277 118 G HA3 0.064 4.025 3.960 0.002 0.000 0.277 118 G C -0.558 174.396 174.900 0.090 0.000 1.288 118 G CA 0.085 45.272 45.100 0.145 0.000 1.075 118 G HN 0.817 nan 8.290 nan 0.000 0.480 119 D N -0.396 120.048 120.400 0.074 0.000 2.501 119 D HA 0.345 4.986 4.640 0.002 0.000 0.226 119 D C 0.440 176.757 176.300 0.027 0.000 1.198 119 D CA 0.280 54.302 54.000 0.037 0.000 0.830 119 D CB 0.322 41.153 40.800 0.051 0.000 1.014 119 D HN 0.370 nan 8.370 nan 0.000 0.496 120 S N 0.309 116.036 115.700 0.045 0.000 2.525 120 S HA 0.482 4.953 4.470 0.002 0.000 0.278 120 S C 0.271 174.855 174.600 -0.027 0.000 1.234 120 S CA -0.692 57.534 58.200 0.043 0.000 1.058 120 S CB 1.753 65.005 63.200 0.086 0.000 0.983 120 S HN 0.161 nan 8.310 nan 0.000 0.495 121 R N 1.486 121.964 120.500 -0.037 0.000 2.782 121 R HA 0.665 5.006 4.340 0.002 0.000 0.258 121 R C -0.702 175.540 176.300 -0.096 0.000 1.055 121 R CA -0.743 55.258 56.100 -0.164 0.000 1.065 121 R CB 1.018 31.169 30.300 -0.247 0.000 1.172 121 R HN 0.500 nan 8.270 nan 0.000 0.510 122 I N 1.475 121.910 120.570 -0.225 0.000 2.466 122 I HA 0.329 4.500 4.170 0.002 0.000 0.289 122 I C -1.283 174.727 176.117 -0.180 0.000 1.026 122 I CA -0.612 60.635 61.300 -0.089 0.000 1.078 122 I CB 1.457 39.422 38.000 -0.059 0.000 1.249 122 I HN 0.444 nan 8.210 nan 0.000 0.429 123 Y N 4.841 125.135 120.300 -0.010 0.000 2.562 123 Y HA 0.596 5.148 4.550 0.004 0.000 0.343 123 Y C -0.064 175.855 175.900 0.031 0.000 1.025 123 Y CA -0.792 57.312 58.100 0.008 0.000 1.082 123 Y CB 1.911 40.384 38.460 0.021 0.000 1.264 123 Y HN 0.349 nan 8.280 nan 0.000 0.478 124 R N 2.170 122.810 120.500 0.233 0.000 2.476 124 R HA 0.204 4.545 4.340 0.002 0.000 0.305 124 R C -2.124 174.302 176.300 0.210 0.000 0.965 124 R CA -0.586 55.614 56.100 0.167 0.000 0.867 124 R CB 0.995 31.339 30.300 0.075 0.000 1.176 124 R HN 0.895 nan 8.270 nan 0.000 0.447 125 W N 5.478 126.791 121.300 0.022 0.000 2.478 125 W HA 0.481 5.142 4.660 0.002 0.000 0.318 125 W C -0.777 175.738 176.519 -0.007 0.000 1.062 125 W CA -0.750 56.596 57.345 0.002 0.000 1.210 125 W CB 0.927 30.377 29.460 -0.017 0.000 1.325 125 W HN 0.494 nan 8.180 nan 0.000 0.496 126 R N 5.129 125.242 120.500 -0.646 0.000 2.508 126 R HA 0.191 4.532 4.340 0.002 0.000 0.283 126 R C -0.733 175.037 176.300 -0.885 0.000 1.120 126 R CA -0.673 55.075 56.100 -0.588 0.000 0.958 126 R CB 0.829 30.977 30.300 -0.254 0.000 1.215 126 R HN 0.632 nan 8.270 nan 0.000 0.427 127 K N 2.527 122.400 120.400 -0.880 0.000 4.007 127 K HA -0.246 4.075 4.320 0.002 0.000 0.279 127 K C -0.507 175.680 176.600 -0.689 0.000 0.919 127 K CA 1.391 57.316 56.287 -0.604 0.000 0.800 127 K CB -1.689 30.630 32.500 -0.302 0.000 1.572 127 K HN 1.112 nan 8.250 nan 0.000 0.443 128 D N 0.884 120.700 120.400 -0.974 0.000 2.735 128 D HA -0.219 4.422 4.640 0.002 0.000 0.235 128 D C -0.056 176.011 176.300 -0.387 0.000 1.175 128 D CA 1.759 55.568 54.000 -0.319 0.000 0.683 128 D CB -0.759 40.043 40.800 0.004 0.000 1.008 128 D HN 0.558 nan 8.370 nan 0.000 0.416 129 Q N -1.006 118.328 119.800 -0.776 0.000 2.418 129 Q HA 0.524 4.865 4.340 0.002 0.000 0.240 129 Q C -1.611 174.208 176.000 -0.301 0.000 0.859 129 Q CA -0.810 54.767 55.803 -0.377 0.000 0.916 129 Q CB 1.495 30.048 28.738 -0.308 0.000 1.448 129 Q HN 0.686 nan 8.270 nan 0.000 0.439 130 L N 3.199 124.424 121.223 0.004 0.000 2.292 130 L HA 0.497 4.838 4.340 0.002 0.000 0.284 130 L C -1.009 175.941 176.870 0.133 0.000 1.065 130 L CA 0.384 55.315 54.840 0.152 0.000 0.806 130 L CB 1.540 43.710 42.059 0.185 0.000 1.175 130 L HN 0.683 nan 8.230 nan 0.000 0.431 131 Q N 3.902 123.814 119.800 0.185 0.000 2.323 131 Q HA 0.311 4.652 4.340 0.002 0.000 0.271 131 Q C -1.357 174.765 176.000 0.203 0.000 1.048 131 Q CA -0.685 55.209 55.803 0.151 0.000 0.792 131 Q CB 1.713 30.479 28.738 0.046 0.000 1.280 131 Q HN 0.715 nan 8.270 nan 0.000 0.441 132 Q N 4.555 124.399 119.800 0.074 0.000 2.294 132 Q HA 0.143 4.484 4.340 0.002 0.000 0.257 132 Q C 0.405 176.248 176.000 -0.262 0.000 0.955 132 Q CA -0.284 55.311 55.803 -0.346 0.000 0.936 132 Q CB 0.762 29.247 28.738 -0.423 0.000 1.188 132 Q HN 0.741 nan 8.270 nan 0.000 0.420 133 I N 2.021 122.415 120.570 -0.294 0.000 2.400 133 I HA -0.057 4.114 4.170 0.002 0.000 0.248 133 I C 1.446 177.428 176.117 -0.225 0.000 1.109 133 I CA 0.866 62.051 61.300 -0.191 0.000 1.425 133 I CB -1.241 36.682 38.000 -0.129 0.000 1.094 133 I HN 0.601 nan 8.210 nan 0.000 0.425 134 T N -0.713 113.626 114.554 -0.358 0.000 2.899 134 T HA 0.429 4.780 4.350 0.002 0.000 0.284 134 T C 0.184 174.638 174.700 -0.410 0.000 1.004 134 T CA -0.457 61.343 62.100 -0.500 0.000 1.043 134 T CB 1.780 70.061 68.868 -0.977 0.000 1.013 134 T HN 0.019 nan 8.240 nan 0.000 0.518 135 S N 1.892 117.414 115.700 -0.296 0.000 2.520 135 S HA 0.302 4.773 4.470 0.002 0.000 0.324 135 S C -0.733 173.822 174.600 -0.075 0.000 1.069 135 S CA -0.736 57.392 58.200 -0.120 0.000 1.121 135 S CB 0.332 63.538 63.200 0.009 0.000 0.971 135 S HN 0.755 nan 8.310 nan 0.000 0.463 136 D N 2.974 123.315 120.400 -0.099 0.000 2.752 136 D HA -0.100 4.541 4.640 0.002 0.000 0.225 136 D C 0.142 176.476 176.300 0.056 0.000 1.104 136 D CA 0.925 54.900 54.000 -0.042 0.000 0.832 136 D CB 0.149 40.941 40.800 -0.013 0.000 1.161 136 D HN 0.417 nan 8.370 nan 0.000 0.505 137 H N 1.740 120.833 119.070 0.038 0.000 2.923 137 H HA 0.262 4.820 4.556 0.002 0.000 0.251 137 H C 0.378 175.586 175.328 -0.200 0.000 1.741 137 H CA -0.212 55.785 56.048 -0.085 0.000 1.387 137 H CB -0.786 28.912 29.762 -0.106 0.000 1.740 137 H HN 0.251 nan 8.280 nan 0.000 0.544 138 T N -3.322 111.174 114.554 -0.097 0.000 2.883 138 T HA 0.172 4.523 4.350 0.002 0.000 0.296 138 T C 0.961 175.532 174.700 -0.216 0.000 1.117 138 T CA -1.001 60.966 62.100 -0.222 0.000 1.006 138 T CB 1.010 69.860 68.868 -0.029 0.000 1.191 138 T HN 0.408 nan 8.240 nan 0.000 0.508 139 W N 0.499 121.850 121.300 0.085 0.000 2.380 139 W HA 0.011 4.670 4.660 -0.003 0.000 0.317 139 W C 2.416 178.960 176.519 0.043 0.000 1.196 139 W CA 0.737 58.110 57.345 0.047 0.000 1.307 139 W CB -0.464 29.010 29.460 0.023 0.000 1.157 139 W HN 0.778 nan 8.180 nan 0.000 0.483 140 I N -0.244 120.496 120.570 0.283 0.000 2.264 140 I HA -0.153 4.018 4.170 0.002 0.000 0.248 140 I C 2.257 178.448 176.117 0.122 0.000 1.111 140 I CA 2.089 63.494 61.300 0.176 0.000 1.382 140 I CB -1.344 36.743 38.000 0.146 0.000 1.060 140 I HN -0.058 nan 8.210 nan 0.000 0.418 141 A N 0.396 123.277 122.820 0.101 0.000 1.898 141 A HA -0.097 4.225 4.320 0.002 0.000 0.216 141 A C 2.368 179.997 177.584 0.075 0.000 1.181 141 A CA 2.199 54.278 52.037 0.070 0.000 0.620 141 A CB -1.321 17.708 19.000 0.049 0.000 0.819 141 A HN 0.644 nan 8.150 nan 0.000 0.442 142 Q N -0.881 118.976 119.800 0.095 0.000 2.373 142 Q HA 0.583 4.924 4.340 0.002 0.000 0.206 142 Q C 1.733 177.810 176.000 0.129 0.000 0.942 142 Q CA 1.275 57.142 55.803 0.107 0.000 0.953 142 Q CB -1.013 27.793 28.738 0.113 0.000 1.022 142 Q HN 0.939 nan 8.270 nan 0.000 0.502 143 A N -0.427 122.464 122.820 0.118 0.000 1.887 143 A HA 0.372 4.693 4.320 0.002 0.000 0.210 143 A C 1.312 178.935 177.584 0.065 0.000 1.221 143 A CA 0.768 52.861 52.037 0.094 0.000 0.635 143 A CB -0.103 18.952 19.000 0.091 0.000 0.881 143 A HN 0.484 nan 8.150 nan 0.000 0.456 144 V N 0.747 120.697 119.914 0.060 0.000 2.999 144 V HA 0.426 4.547 4.120 0.002 0.000 0.307 144 V C 0.893 177.012 176.094 0.041 0.000 1.084 144 V CA 0.639 62.966 62.300 0.044 0.000 1.155 144 V CB -0.623 31.224 31.823 0.041 0.000 0.975 144 V HN 1.409 nan 8.190 nan 0.000 0.490 152 E N -0.673 119.542 120.200 0.025 0.000 2.584 152 E HA 0.887 5.238 4.350 0.002 0.000 0.295 152 E C -0.671 175.946 176.600 0.029 0.000 1.109 152 E CA 0.798 57.215 56.400 0.029 0.000 0.900 152 E CB -0.090 29.633 29.700 0.038 0.000 1.195 152 E HN 2.340 nan 8.360 nan 0.000 0.433 153 Q N -0.322 119.494 119.800 0.027 0.000 2.194 153 Q HA 0.878 5.220 4.340 0.002 0.000 0.245 153 Q C 1.347 177.364 176.000 0.029 0.000 0.993 153 Q CA 0.167 55.985 55.803 0.026 0.000 0.930 153 Q CB 1.148 29.899 28.738 0.022 0.000 1.238 153 Q HN 2.248 nan 8.270 nan 0.000 0.486 154 A N 0.363 123.200 122.820 0.027 0.000 2.142 154 A HA 0.068 4.389 4.320 0.002 0.000 0.208 154 A C 1.246 178.847 177.584 0.028 0.000 1.344 154 A CA 0.745 52.800 52.037 0.029 0.000 1.045 154 A CB -0.851 18.166 19.000 0.027 0.000 0.784 154 A HN 0.622 nan 8.150 nan 0.000 0.509 155 R N -1.353 119.164 120.500 0.029 0.000 2.547 155 R HA 0.285 4.626 4.340 0.002 0.000 0.258 155 R C 0.414 176.733 176.300 0.031 0.000 1.115 155 R CA 0.490 56.607 56.100 0.028 0.000 1.152 155 R CB -0.989 29.327 30.300 0.027 0.000 1.221 155 R HN 0.418 nan 8.270 nan 0.000 0.539 156 Q N 0.370 120.189 119.800 0.032 0.000 2.274 156 Q HA 0.249 4.590 4.340 0.002 0.000 0.280 156 Q C 0.655 176.664 176.000 0.015 0.000 1.047 156 Q CA 1.119 56.941 55.803 0.032 0.000 0.907 156 Q CB -0.406 28.352 28.738 0.034 0.000 1.171 156 Q HN 0.863 nan 8.270 nan 0.000 0.381 157 H N 0.443 119.520 119.070 0.012 0.000 2.691 157 H HA 0.154 4.711 4.556 0.002 0.000 0.182 157 H C -0.206 175.113 175.328 -0.015 0.000 1.040 157 H CA 1.183 57.221 56.048 -0.017 0.000 0.836 157 H CB -1.043 28.721 29.762 0.003 0.000 0.842 157 H HN 0.694 nan 8.280 nan 0.000 0.574 158 P HA -0.050 nan 4.420 nan 0.000 0.203 158 P C 0.373 177.736 177.300 0.106 0.000 1.202 158 P CA 1.294 64.468 63.100 0.124 0.000 0.917 158 P CB 0.002 31.843 31.700 0.235 0.000 0.750 159 W N -1.038 120.256 121.300 -0.010 0.000 3.239 159 W HA 0.354 5.016 4.660 0.003 0.000 0.348 159 W C 2.465 178.989 176.519 0.009 0.000 1.183 159 W CA 0.383 57.743 57.345 0.026 0.000 1.819 159 W CB -0.870 28.636 29.460 0.078 0.000 1.091 159 W HN -0.033 nan 8.180 nan 0.000 0.629 160 R N -0.071 120.488 120.500 0.097 0.000 2.480 160 R HA -0.224 4.117 4.340 0.002 0.000 0.243 160 R C 1.134 177.431 176.300 -0.005 0.000 1.201 160 R CA 2.203 58.307 56.100 0.007 0.000 1.088 160 R CB -1.782 28.456 30.300 -0.103 0.000 0.829 160 R HN 0.407 nan 8.270 nan 0.000 0.498 161 H N -1.543 117.614 119.070 0.146 0.000 2.604 161 H HA 0.246 4.803 4.556 0.002 0.000 0.273 161 H C 0.326 175.733 175.328 0.131 0.000 0.971 161 H CA 0.104 56.212 56.048 0.101 0.000 1.249 161 H CB -0.005 29.783 29.762 0.044 0.000 1.449 161 H HN 0.225 nan 8.280 nan 0.000 0.512 162 V N 3.590 123.713 119.914 0.348 0.000 2.540 162 V HA -0.061 4.060 4.120 0.002 0.000 0.297 162 V C 0.767 176.954 176.094 0.155 0.000 1.024 162 V CA 0.162 62.663 62.300 0.335 0.000 1.105 162 V CB 0.204 32.389 31.823 0.603 0.000 0.938 162 V HN 0.133 nan 8.190 nan 0.000 0.482 163 L N 4.740 126.010 121.223 0.078 0.000 2.418 163 L HA 0.276 4.617 4.340 0.002 0.000 0.265 163 L C 1.270 177.995 176.870 -0.241 0.000 1.143 163 L CA 0.125 54.933 54.840 -0.055 0.000 0.809 163 L CB 1.463 43.530 42.059 0.013 0.000 1.124 163 L HN 0.842 nan 8.230 nan 0.000 0.456 164 S N -0.462 114.956 115.700 -0.470 0.000 2.540 164 S HA 0.239 4.710 4.470 0.002 0.000 0.222 164 S C 0.368 174.756 174.600 -0.353 0.000 1.008 164 S CA -0.457 57.276 58.200 -0.777 0.000 0.939 164 S CB 0.555 62.831 63.200 -1.539 0.000 0.865 164 S HN 0.623 nan 8.310 nan 0.000 0.499 165 Q N 0.579 120.265 119.800 -0.191 0.000 2.435 165 Q HA 0.588 4.929 4.340 0.002 0.000 0.282 165 Q C -1.212 174.793 176.000 0.007 0.000 1.020 165 Q CA -0.412 55.325 55.803 -0.110 0.000 0.820 165 Q CB 2.013 30.613 28.738 -0.230 0.000 1.436 165 Q HN 0.665 nan 8.270 nan 0.000 0.395 166 C N -0.567 118.749 119.300 0.027 0.000 3.136 166 C HA 0.427 4.888 4.460 0.002 0.000 0.376 166 C C -1.158 173.866 174.990 0.056 0.000 1.114 166 C CA -1.023 58.032 59.018 0.063 0.000 1.110 166 C CB -0.035 27.738 27.740 0.054 0.000 1.452 166 C HN 0.882 nan 8.230 nan 0.000 0.542 167 L N 3.537 124.805 121.223 0.074 0.000 2.499 167 L HA 0.511 4.852 4.340 0.002 0.000 0.273 167 L C 1.435 178.320 176.870 0.024 0.000 1.195 167 L CA 1.785 56.656 54.840 0.052 0.000 0.882 167 L CB 0.531 42.617 42.059 0.044 0.000 1.133 167 L HN 1.578 nan 8.230 nan 0.000 0.483 168 G N 2.653 111.456 108.800 0.005 0.000 2.155 168 G HA2 -0.146 3.815 3.960 0.002 0.000 0.135 168 G HA3 -0.146 3.815 3.960 0.002 0.000 0.135 168 G C -0.089 174.808 174.900 -0.005 0.000 1.023 168 G CA -0.764 44.331 45.100 -0.008 0.000 0.688 168 G HN 0.556 nan 8.290 nan 0.000 0.499 169 R N -0.094 120.404 120.500 -0.004 0.000 2.532 169 R HA 0.428 4.769 4.340 0.002 0.000 0.297 169 R C 1.180 177.474 176.300 -0.010 0.000 0.984 169 R CA -0.102 55.998 56.100 -0.000 0.000 0.884 169 R CB 1.302 31.609 30.300 0.012 0.000 1.182 169 R HN 0.250 nan 8.270 nan 0.000 0.442 170 E N -0.584 119.608 120.200 -0.014 0.000 2.409 170 E HA -0.124 4.227 4.350 0.002 0.000 0.198 170 E C 1.112 177.707 176.600 -0.008 0.000 1.024 170 E CA 1.474 57.863 56.400 -0.017 0.000 0.861 170 E CB -0.634 29.055 29.700 -0.020 0.000 0.788 170 E HN 0.860 nan 8.360 nan 0.000 0.521 171 D N 0.387 120.785 120.400 -0.003 0.000 2.369 171 D HA 0.312 4.953 4.640 0.002 0.000 0.211 171 D C 0.892 177.185 176.300 -0.011 0.000 1.077 171 D CA 0.001 54.000 54.000 -0.002 0.000 0.842 171 D CB -0.450 40.355 40.800 0.009 0.000 0.947 171 D HN 0.293 nan 8.370 nan 0.000 0.509 172 L N 0.892 122.107 121.223 -0.014 0.000 2.848 172 L HA 0.262 4.603 4.340 0.002 0.000 0.286 172 L C 1.075 177.920 176.870 -0.043 0.000 1.150 172 L CA 0.926 55.750 54.840 -0.026 0.000 0.958 172 L CB -0.480 41.572 42.059 -0.012 0.000 1.322 172 L HN 0.162 nan 8.230 nan 0.000 0.469 173 S N 5.326 120.985 115.700 -0.068 0.000 2.751 173 S HA 0.434 4.905 4.470 0.002 0.000 0.247 173 S C 0.302 174.829 174.600 -0.122 0.000 1.103 173 S CA -0.375 57.778 58.200 -0.077 0.000 1.090 173 S CB 0.045 63.212 63.200 -0.055 0.000 0.928 173 S HN 0.736 nan 8.310 nan 0.000 0.502 174 Q N 0.827 120.533 119.800 -0.156 0.000 2.743 174 Q HA 0.292 4.633 4.340 0.002 0.000 0.219 174 Q C -1.996 173.873 176.000 -0.217 0.000 0.779 174 Q CA -0.120 55.555 55.803 -0.213 0.000 1.089 174 Q CB 0.782 29.308 28.738 -0.354 0.000 1.603 174 Q HN 0.509 nan 8.270 nan 0.000 0.511 175 I N 2.875 123.326 120.570 -0.198 0.000 2.428 175 I HA 0.241 4.412 4.170 0.002 0.000 0.279 175 I C -0.730 175.231 176.117 -0.261 0.000 1.040 175 I CA -0.708 60.414 61.300 -0.297 0.000 1.171 175 I CB 1.230 39.017 38.000 -0.354 0.000 1.312 175 I HN 0.428 nan 8.210 nan 0.000 0.470 176 D N 7.422 127.684 120.400 -0.229 0.000 2.349 176 D HA 0.294 4.935 4.640 0.002 0.000 0.266 176 D C -0.215 176.051 176.300 -0.057 0.000 1.293 176 D CA 0.639 54.580 54.000 -0.098 0.000 0.926 176 D CB 0.520 41.310 40.800 -0.017 0.000 1.090 176 D HN 0.306 nan 8.370 nan 0.000 0.502 177 I N 2.847 123.411 120.570 -0.011 0.000 2.433 177 I HA 0.351 4.522 4.170 0.002 0.000 0.292 177 I C -0.314 175.899 176.117 0.161 0.000 1.001 177 I CA -0.796 60.551 61.300 0.078 0.000 1.119 177 I CB 1.420 39.457 38.000 0.063 0.000 1.289 177 I HN 0.260 nan 8.210 nan 0.000 0.438 178 Q N 6.979 126.895 119.800 0.192 0.000 2.403 178 Q HA 0.546 4.887 4.340 0.002 0.000 0.267 178 Q C -3.108 172.838 176.000 -0.089 0.000 0.991 178 Q CA -1.645 54.210 55.803 0.086 0.000 0.906 178 Q CB 2.807 31.562 28.738 0.028 0.000 1.422 178 Q HN 0.223 nan 8.270 nan 0.000 0.400 179 P HA 0.499 nan 4.420 nan 0.000 0.284 179 P C -0.755 176.305 177.300 -0.401 0.000 1.258 179 P CA -0.524 62.111 63.100 -0.776 0.000 0.824 179 P CB 1.323 32.126 31.700 -1.496 0.000 1.038 180 I N -2.125 118.242 120.570 -0.338 0.000 2.802 180 I HA 0.536 4.707 4.170 0.002 0.000 0.298 180 I C -0.962 175.057 176.117 -0.164 0.000 1.176 180 I CA -1.065 60.121 61.300 -0.189 0.000 1.025 180 I CB 2.597 40.531 38.000 -0.110 0.000 1.243 180 I HN -0.003 nan 8.210 nan 0.000 0.424 181 D N 5.220 125.553 120.400 -0.110 0.000 2.255 181 D HA 0.492 5.134 4.640 0.002 0.000 0.249 181 D C -0.635 175.641 176.300 -0.041 0.000 1.078 181 D CA -0.008 53.947 54.000 -0.075 0.000 0.896 181 D CB 2.455 43.220 40.800 -0.059 0.000 1.194 181 D HN 0.424 nan 8.370 nan 0.000 0.429 182 L N 1.950 123.162 121.223 -0.018 0.000 2.280 182 L HA 0.330 4.671 4.340 0.002 0.000 0.287 182 L C 0.312 177.187 176.870 0.008 0.000 1.023 182 L CA -0.505 54.338 54.840 0.004 0.000 0.819 182 L CB 1.223 43.297 42.059 0.026 0.000 1.212 182 L HN 0.142 nan 8.230 nan 0.000 0.420 183 E N 4.940 125.142 120.200 0.004 0.000 2.073 183 E HA 0.290 4.641 4.350 0.002 0.000 0.269 183 E C -2.342 174.268 176.600 0.017 0.000 0.917 183 E CA -1.920 54.483 56.400 0.004 0.000 0.757 183 E CB 1.258 30.951 29.700 -0.012 0.000 1.111 183 E HN 0.302 nan 8.360 nan 0.000 0.410 184 P HA -0.244 nan 4.420 nan 0.000 0.264 184 P C 0.694 178.018 177.300 0.039 0.000 1.139 184 P CA 1.544 64.664 63.100 0.033 0.000 0.754 184 P CB 0.382 32.099 31.700 0.028 0.000 0.737 185 G N 2.276 111.111 108.800 0.059 0.000 2.493 185 G HA2 -0.181 3.780 3.960 0.002 0.000 0.206 185 G HA3 -0.181 3.780 3.960 0.002 0.000 0.206 185 G C -0.193 174.800 174.900 0.155 0.000 1.109 185 G CA 0.087 45.240 45.100 0.088 0.000 0.689 185 G HN 0.717 nan 8.290 nan 0.000 0.516 186 D N 1.520 121.997 120.400 0.129 0.000 2.361 186 D HA 0.561 5.202 4.640 0.002 0.000 0.239 186 D C 0.543 176.979 176.300 0.227 0.000 1.200 186 D CA -0.028 54.098 54.000 0.210 0.000 0.915 186 D CB 0.526 41.378 40.800 0.086 0.000 1.170 186 D HN 0.432 nan 8.370 nan 0.000 0.444 187 R N 0.291 120.991 120.500 0.333 0.000 2.732 187 R HA 0.607 4.948 4.340 0.002 0.000 0.278 187 R C -0.519 175.857 176.300 0.127 0.000 0.976 187 R CA -0.947 55.250 56.100 0.162 0.000 0.963 187 R CB 1.190 31.526 30.300 0.060 0.000 1.150 187 R HN 0.510 nan 8.270 nan 0.000 0.478 188 L N 2.145 123.385 121.223 0.027 0.000 2.365 188 L HA 0.530 4.871 4.340 0.002 0.000 0.273 188 L C -0.876 175.984 176.870 -0.017 0.000 1.000 188 L CA -1.159 53.692 54.840 0.018 0.000 0.819 188 L CB 1.935 43.977 42.059 -0.027 0.000 1.284 188 L HN 0.251 nan 8.230 nan 0.000 0.418 189 L N 3.749 125.000 121.223 0.047 0.000 2.381 189 L HA 0.672 5.014 4.340 0.002 0.000 0.268 189 L C -1.545 175.374 176.870 0.082 0.000 0.997 189 L CA -0.306 54.558 54.840 0.040 0.000 0.818 189 L CB 1.905 44.002 42.059 0.064 0.000 1.310 189 L HN 0.354 nan 8.230 nan 0.000 0.416 190 L N 5.461 126.710 121.223 0.043 0.000 2.372 190 L HA 0.679 5.020 4.340 0.002 0.000 0.274 190 L C -0.529 176.374 176.870 0.054 0.000 0.988 190 L CA -0.121 54.763 54.840 0.073 0.000 0.833 190 L CB 1.482 43.598 42.059 0.096 0.000 1.236 190 L HN 0.873 nan 8.230 nan 0.000 0.410 191 C N 0.023 119.373 119.300 0.084 0.000 3.213 191 C HA 1.011 5.472 4.460 0.002 0.000 0.319 191 C C 0.229 175.261 174.990 0.069 0.000 1.386 191 C CA -0.797 58.257 59.018 0.060 0.000 1.494 191 C CB 1.606 29.383 27.740 0.063 0.000 1.905 191 C HN 0.816 nan 8.230 nan 0.000 0.456 192 S N -0.253 115.479 115.700 0.053 0.000 2.621 192 S HA 0.469 4.940 4.470 0.002 0.000 0.302 192 S C 0.670 175.298 174.600 0.047 0.000 1.093 192 S CA 0.317 58.550 58.200 0.055 0.000 1.017 192 S CB 1.416 64.649 63.200 0.055 0.000 1.077 192 S HN 0.959 nan 8.310 nan 0.000 0.517 193 D N 1.579 122.007 120.400 0.047 0.000 2.276 193 D HA -0.171 4.470 4.640 0.002 0.000 0.200 193 D C 1.786 178.102 176.300 0.027 0.000 1.004 193 D CA 1.858 55.885 54.000 0.044 0.000 0.898 193 D CB -1.369 39.457 40.800 0.045 0.000 0.906 193 D HN 0.742 nan 8.370 nan 0.000 0.457 194 G N 0.662 109.472 108.800 0.017 0.000 2.469 194 G HA2 -0.265 3.696 3.960 0.002 0.000 0.219 194 G HA3 -0.265 3.696 3.960 0.002 0.000 0.219 194 G C 1.534 176.428 174.900 -0.010 0.000 1.150 194 G CA 1.254 46.355 45.100 0.002 0.000 0.763 194 G HN 0.392 nan 8.290 nan 0.000 0.561 195 L N 1.023 122.241 121.223 -0.007 0.000 1.961 195 L HA -0.001 4.340 4.340 0.002 0.000 0.209 195 L C 3.281 180.133 176.870 -0.030 0.000 1.075 195 L CA 2.949 57.773 54.840 -0.026 0.000 0.749 195 L CB -1.097 40.949 42.059 -0.022 0.000 0.890 195 L HN 0.333 nan 8.230 nan 0.000 0.433 196 T N -3.404 111.154 114.554 0.006 0.000 2.897 196 T HA -0.161 4.190 4.350 0.002 0.000 0.271 196 T C 1.617 176.311 174.700 -0.009 0.000 1.084 196 T CA 1.332 63.441 62.100 0.015 0.000 1.123 196 T CB -0.560 68.364 68.868 0.094 0.000 0.865 196 T HN 0.410 nan 8.240 nan 0.000 0.496 197 E N 0.731 120.925 120.200 -0.010 0.000 2.358 197 E HA -0.001 4.350 4.350 0.002 0.000 0.195 197 E C 2.047 178.588 176.600 -0.098 0.000 1.010 197 E CA 0.632 57.025 56.400 -0.011 0.000 0.856 197 E CB 0.074 29.791 29.700 0.028 0.000 0.795 197 E HN 0.701 nan 8.360 nan 0.000 0.504 198 E N -0.310 119.790 120.200 -0.167 0.000 2.290 198 E HA 0.169 4.520 4.350 0.002 0.000 0.199 198 E C 0.759 177.037 176.600 -0.536 0.000 0.912 198 E CA 0.153 56.313 56.400 -0.401 0.000 0.924 198 E CB 0.761 30.350 29.700 -0.185 0.000 0.901 198 E HN 0.142 nan 8.360 nan 0.000 0.487 199 L N 2.130 123.217 121.223 -0.228 0.000 2.329 199 L HA 0.330 4.671 4.340 0.002 0.000 0.279 199 L C 0.451 177.269 176.870 -0.087 0.000 1.014 199 L CA -0.755 54.006 54.840 -0.131 0.000 0.814 199 L CB 1.634 43.666 42.059 -0.043 0.000 1.257 199 L HN -0.051 nan 8.230 nan 0.000 0.424 200 T N -3.183 111.339 114.554 -0.052 0.000 2.882 200 T HA 0.111 4.462 4.350 0.002 0.000 0.287 200 T C 0.669 175.342 174.700 -0.045 0.000 1.014 200 T CA -0.756 61.327 62.100 -0.029 0.000 1.049 200 T CB 1.370 70.236 68.868 -0.004 0.000 1.001 200 T HN 0.462 nan 8.240 nan 0.000 0.525 201 D N 0.690 121.069 120.400 -0.036 0.000 2.190 201 D HA -0.116 4.525 4.640 0.002 0.000 0.200 201 D C 1.569 177.836 176.300 -0.056 0.000 0.992 201 D CA 1.106 55.062 54.000 -0.074 0.000 0.854 201 D CB -0.126 40.680 40.800 0.011 0.000 0.936 201 D HN 0.589 nan 8.370 nan 0.000 0.462 202 D N 0.077 120.460 120.400 -0.027 0.000 2.081 202 D HA -0.113 4.528 4.640 0.002 0.000 0.194 202 D C 2.406 178.671 176.300 -0.058 0.000 0.986 202 D CA 0.700 54.685 54.000 -0.026 0.000 0.837 202 D CB -0.594 40.195 40.800 -0.018 0.000 0.985 202 D HN 0.065 nan 8.370 nan 0.000 0.448 203 V N 1.817 121.697 119.914 -0.056 0.000 2.278 203 V HA -0.267 3.854 4.120 0.002 0.000 0.251 203 V C 2.651 178.701 176.094 -0.074 0.000 1.062 203 V CA 1.376 63.628 62.300 -0.081 0.000 1.038 203 V CB -0.522 31.313 31.823 0.021 0.000 0.646 203 V HN 0.204 nan 8.190 nan 0.000 0.447 204 I N -0.135 120.408 120.570 -0.045 0.000 2.163 204 I HA -0.295 3.876 4.170 0.002 0.000 0.243 204 I C 2.749 178.806 176.117 -0.100 0.000 1.085 204 I CA 2.008 63.266 61.300 -0.069 0.000 1.347 204 I CB -0.494 37.379 38.000 -0.212 0.000 1.044 204 I HN 0.364 nan 8.210 nan 0.000 0.408 205 S N 0.885 116.538 115.700 -0.079 0.000 2.370 205 S HA -0.183 4.288 4.470 0.002 0.000 0.226 205 S C 2.030 176.587 174.600 -0.071 0.000 1.033 205 S CA 1.352 59.561 58.200 0.015 0.000 1.011 205 S CB -0.305 62.978 63.200 0.139 0.000 0.852 205 S HN 0.293 nan 8.310 nan 0.000 0.457 206 I N 0.010 120.497 120.570 -0.140 0.000 2.099 206 I HA -0.215 3.956 4.170 0.002 0.000 0.239 206 I C 2.084 178.020 176.117 -0.300 0.000 1.066 206 I CA 1.722 62.875 61.300 -0.245 0.000 1.324 206 I CB -0.550 37.206 38.000 -0.407 0.000 1.037 206 I HN 0.349 nan 8.210 nan 0.000 0.401 207 Y N 0.442 120.656 120.300 -0.143 0.000 2.256 207 Y HA -0.206 4.345 4.550 0.001 0.000 0.288 207 Y C 2.377 178.121 175.900 -0.260 0.000 1.155 207 Y CA 1.064 59.062 58.100 -0.169 0.000 1.203 207 Y CB -0.659 37.717 38.460 -0.140 0.000 0.980 207 Y HN 0.149 nan 8.280 nan 0.000 0.530 208 L N -1.223 119.869 121.223 -0.219 0.000 2.201 208 L HA -0.215 4.126 4.340 0.002 0.000 0.212 208 L C 2.245 178.661 176.870 -0.756 0.000 1.105 208 L CA 1.064 55.632 54.840 -0.453 0.000 0.775 208 L CB -0.427 41.301 42.059 -0.552 0.000 0.913 208 L HN 0.133 nan 8.230 nan 0.000 0.440 209 S N -0.677 114.573 115.700 -0.749 0.000 2.419 209 S HA -0.150 4.321 4.470 0.002 0.000 0.233 209 S C 0.736 175.093 174.600 -0.405 0.000 1.016 209 S CA 0.375 58.132 58.200 -0.738 0.000 0.974 209 S CB -0.353 62.696 63.200 -0.252 0.000 0.786 209 S HN 0.352 nan 8.310 nan 0.000 0.492 210 E N 2.327 122.366 120.200 -0.267 0.000 2.694 210 E HA -0.039 4.312 4.350 0.002 0.000 0.250 210 E C -1.853 174.648 176.600 -0.166 0.000 0.963 210 E CA -1.255 55.054 56.400 -0.152 0.000 0.949 210 E CB 0.416 30.062 29.700 -0.091 0.000 0.911 210 E HN 0.036 nan 8.360 nan 0.000 0.500 211 P HA -0.166 nan 4.420 nan 0.000 0.216 211 P C -0.240 177.013 177.300 -0.078 0.000 1.153 211 P CA 1.282 64.333 63.100 -0.082 0.000 0.858 211 P CB 0.104 31.778 31.700 -0.044 0.000 0.789 212 N N -0.430 118.228 118.700 -0.071 0.000 2.422 212 N HA 0.072 4.813 4.740 0.002 0.000 0.264 212 N C 1.201 176.660 175.510 -0.084 0.000 1.063 212 N CA -0.360 52.651 53.050 -0.065 0.000 0.959 212 N CB 1.112 39.569 38.487 -0.051 0.000 1.087 212 N HN -0.236 nan 8.380 nan 0.000 0.483 213 V N 1.496 121.358 119.914 -0.086 0.000 2.490 213 V HA -0.189 3.932 4.120 0.002 0.000 0.250 213 V C 2.593 178.629 176.094 -0.097 0.000 1.061 213 V CA 2.080 64.319 62.300 -0.103 0.000 1.064 213 V CB -1.572 30.191 31.823 -0.100 0.000 0.670 213 V HN 0.756 nan 8.190 nan 0.000 0.461 214 Q N 0.661 120.415 119.800 -0.077 0.000 2.167 214 Q HA -0.142 4.199 4.340 0.002 0.000 0.202 214 Q C 2.347 178.301 176.000 -0.077 0.000 0.970 214 Q CA 2.048 57.808 55.803 -0.071 0.000 0.855 214 Q CB -0.801 27.906 28.738 -0.051 0.000 0.911 214 Q HN 0.699 nan 8.270 nan 0.000 0.438 215 K N -0.237 120.119 120.400 -0.073 0.000 2.062 215 K HA 0.256 4.577 4.320 0.002 0.000 0.205 215 K C 2.642 179.188 176.600 -0.090 0.000 1.051 215 K CA 0.956 57.200 56.287 -0.072 0.000 0.941 215 K CB -0.750 31.716 32.500 -0.056 0.000 0.719 215 K HN 0.781 nan 8.250 nan 0.000 0.440 216 A N 1.162 123.923 122.820 -0.099 0.000 1.858 216 A HA -0.006 4.315 4.320 0.002 0.000 0.216 216 A C 2.489 179.991 177.584 -0.138 0.000 1.190 216 A CA 2.026 53.997 52.037 -0.110 0.000 0.617 216 A CB -1.225 17.692 19.000 -0.138 0.000 0.827 216 A HN 0.470 nan 8.150 nan 0.000 0.443 217 A N -0.127 122.610 122.820 -0.138 0.000 1.903 217 A HA -0.009 4.312 4.320 0.002 0.000 0.219 217 A C 2.531 180.022 177.584 -0.156 0.000 1.191 217 A CA 2.807 54.754 52.037 -0.151 0.000 0.638 217 A CB -1.169 17.741 19.000 -0.149 0.000 0.823 217 A HN 1.201 nan 8.150 nan 0.000 0.451 218 A N -0.535 122.202 122.820 -0.139 0.000 1.898 218 A HA 0.207 4.528 4.320 0.002 0.000 0.216 218 A C 2.529 179.997 177.584 -0.193 0.000 1.181 218 A CA 2.072 54.026 52.037 -0.138 0.000 0.620 218 A CB -1.053 17.885 19.000 -0.105 0.000 0.819 218 A HN 1.163 nan 8.150 nan 0.000 0.442 219 A N -0.220 122.459 122.820 -0.235 0.000 1.908 219 A HA -0.072 4.249 4.320 0.002 0.000 0.218 219 A C 2.183 179.404 177.584 -0.606 0.000 1.181 219 A CA 1.533 53.316 52.037 -0.424 0.000 0.627 219 A CB -0.616 18.153 19.000 -0.385 0.000 0.818 219 A HN 0.475 nan 8.150 nan 0.000 0.445 220 L N -0.762 120.224 121.223 -0.394 0.000 2.017 220 L HA -0.179 4.162 4.340 0.002 0.000 0.208 220 L C 2.566 179.296 176.870 -0.234 0.000 1.073 220 L CA 1.337 56.000 54.840 -0.296 0.000 0.745 220 L CB -0.518 41.437 42.059 -0.174 0.000 0.894 220 L HN 0.261 nan 8.230 nan 0.000 0.432 221 V N -0.214 119.586 119.914 -0.191 0.000 2.358 221 V HA -0.297 3.825 4.120 0.002 0.000 0.246 221 V C 2.135 178.148 176.094 -0.134 0.000 1.047 221 V CA 2.046 64.264 62.300 -0.137 0.000 1.035 221 V CB -0.430 31.326 31.823 -0.113 0.000 0.658 221 V HN 0.507 nan 8.190 nan 0.000 0.452 222 D N 0.336 120.634 120.400 -0.171 0.000 2.084 222 D HA -0.159 4.482 4.640 0.002 0.000 0.194 222 D C 2.149 178.361 176.300 -0.146 0.000 0.990 222 D CA 1.659 55.572 54.000 -0.146 0.000 0.826 222 D CB -0.200 40.503 40.800 -0.163 0.000 0.971 222 D HN 0.336 nan 8.370 nan 0.000 0.453 223 A N 0.829 123.499 122.820 -0.250 0.000 1.859 223 A HA -0.103 4.218 4.320 0.002 0.000 0.217 223 A C 2.475 180.031 177.584 -0.046 0.000 1.198 223 A CA 2.981 54.913 52.037 -0.174 0.000 0.629 223 A CB -1.503 17.297 19.000 -0.334 0.000 0.830 223 A HN 0.376 nan 8.150 nan 0.000 0.446 224 A N -0.310 122.467 122.820 -0.071 0.000 1.884 224 A HA -0.284 4.037 4.320 0.002 0.000 0.219 224 A C 2.121 179.710 177.584 0.007 0.000 1.197 224 A CA 2.292 54.311 52.037 -0.031 0.000 0.637 224 A CB -0.619 18.346 19.000 -0.057 0.000 0.827 224 A HN 0.590 nan 8.150 nan 0.000 0.450 225 K N -1.121 119.271 120.400 -0.014 0.000 2.147 225 K HA -0.077 4.244 4.320 0.002 0.000 0.205 225 K C 1.977 178.590 176.600 0.022 0.000 1.049 225 K CA 1.601 57.890 56.287 0.002 0.000 0.936 225 K CB -0.305 32.184 32.500 -0.017 0.000 0.722 225 K HN 0.564 nan 8.250 nan 0.000 0.446 226 T N -0.453 114.114 114.554 0.022 0.000 2.867 226 T HA -0.146 4.205 4.350 0.002 0.000 0.268 226 T C 1.559 176.295 174.700 0.059 0.000 1.057 226 T CA 1.190 63.307 62.100 0.027 0.000 1.136 226 T CB -0.254 68.624 68.868 0.016 0.000 0.874 226 T HN 0.401 nan 8.240 nan 0.000 0.466 227 H N 0.884 119.953 119.070 -0.002 0.000 2.547 227 H HA 0.345 4.902 4.556 0.002 0.000 0.272 227 H C 0.889 176.220 175.328 0.005 0.000 0.989 227 H CA 0.636 56.689 56.048 0.008 0.000 1.214 227 H CB -0.063 29.707 29.762 0.014 0.000 1.389 227 H HN 0.478 nan 8.280 nan 0.000 0.577 228 G N -2.190 106.695 108.800 0.142 0.000 2.326 228 G HA2 0.207 4.168 3.960 0.002 0.000 0.413 228 G HA3 0.207 4.168 3.960 0.002 0.000 0.413 228 G C 0.014 174.954 174.900 0.066 0.000 1.444 228 G CA -0.397 44.758 45.100 0.090 0.000 1.002 228 G HN 0.304 nan 8.290 nan 0.000 0.649 229 G N -0.734 108.089 108.800 0.038 0.000 4.432 229 G HA2 0.602 4.563 3.960 0.002 0.000 0.294 229 G HA3 0.602 4.563 3.960 0.002 0.000 0.294 229 G C 1.237 176.145 174.900 0.013 0.000 1.141 229 G CA 1.446 46.558 45.100 0.020 0.000 0.895 229 G HN 1.619 nan 8.290 nan 0.000 0.548 230 R N 0.111 120.623 120.500 0.021 0.000 2.165 230 R HA -0.145 4.196 4.340 0.002 0.000 0.254 230 R C 0.953 177.246 176.300 -0.011 0.000 1.153 230 R CA 2.150 58.254 56.100 0.008 0.000 0.971 230 R CB -0.831 29.480 30.300 0.019 0.000 0.878 230 R HN 0.534 nan 8.270 nan 0.000 0.449 231 D N -2.150 118.244 120.400 -0.011 0.000 2.493 231 D HA 0.266 4.907 4.640 0.002 0.000 0.239 231 D C -1.151 175.146 176.300 -0.006 0.000 1.049 231 D CA -0.748 53.242 54.000 -0.017 0.000 1.008 231 D CB 0.929 41.713 40.800 -0.026 0.000 1.398 231 D HN 0.307 nan 8.370 nan 0.000 0.513 232 N N 0.411 119.110 118.700 -0.001 0.000 2.513 232 N HA 0.222 4.963 4.740 0.002 0.000 0.268 232 N C -0.852 174.665 175.510 0.011 0.000 1.180 232 N CA -0.156 52.900 53.050 0.010 0.000 0.948 232 N CB 1.532 40.032 38.487 0.022 0.000 1.083 232 N HN 0.197 nan 8.380 nan 0.000 0.455 233 V N 2.075 121.993 119.914 0.006 0.000 2.495 233 V HA 0.552 4.673 4.120 0.002 0.000 0.298 233 V C -0.649 175.438 176.094 -0.012 0.000 1.031 233 V CA -0.128 62.169 62.300 -0.006 0.000 0.871 233 V CB 1.652 33.460 31.823 -0.024 0.000 0.988 233 V HN 0.712 nan 8.190 nan 0.000 0.432 234 T N 6.067 120.611 114.554 -0.017 0.000 2.916 234 T HA 0.700 5.051 4.350 0.002 0.000 0.298 234 T C -0.800 173.833 174.700 -0.111 0.000 1.031 234 T CA -0.392 61.672 62.100 -0.059 0.000 0.993 234 T CB 1.581 70.466 68.868 0.029 0.000 1.045 234 T HN 1.287 nan 8.240 nan 0.000 0.454 235 V N -0.185 119.593 119.914 -0.228 0.000 2.888 235 V HA 0.946 5.067 4.120 0.002 0.000 0.309 235 V C -1.315 174.592 176.094 -0.310 0.000 1.114 235 V CA -0.862 61.317 62.300 -0.203 0.000 0.940 235 V CB 1.995 33.721 31.823 -0.161 0.000 1.021 235 V HN 0.656 nan 8.190 nan 0.000 0.426 236 V N 4.343 124.133 119.914 -0.206 0.000 2.482 236 V HA 0.513 4.634 4.120 0.002 0.000 0.295 236 V C -0.376 175.619 176.094 -0.166 0.000 1.026 236 V CA -0.410 61.769 62.300 -0.203 0.000 0.856 236 V CB 1.847 33.612 31.823 -0.096 0.000 1.001 236 V HN 0.843 nan 8.190 nan 0.000 0.424 237 V N 7.017 126.822 119.914 -0.182 0.000 2.370 237 V HA 0.534 4.655 4.120 0.002 0.000 0.283 237 V C -0.200 175.771 176.094 -0.206 0.000 1.023 237 V CA -0.310 61.887 62.300 -0.171 0.000 0.857 237 V CB 1.604 33.333 31.823 -0.157 0.000 0.985 237 V HN 0.684 nan 8.190 nan 0.000 0.443 238 I N 4.541 124.974 120.570 -0.229 0.000 2.389 238 I HA 0.423 4.594 4.170 0.002 0.000 0.288 238 I C 0.209 176.241 176.117 -0.141 0.000 0.999 238 I CA -0.329 60.811 61.300 -0.266 0.000 1.129 238 I CB 2.128 39.844 38.000 -0.473 0.000 1.288 238 I HN 0.634 nan 8.210 nan 0.000 0.444 239 S N 5.980 121.622 115.700 -0.098 0.000 2.438 239 S HA 0.618 5.089 4.470 0.002 0.000 0.293 239 S C -0.142 174.451 174.600 -0.012 0.000 1.141 239 S CA -0.691 57.484 58.200 -0.041 0.000 1.080 239 S CB 1.223 64.400 63.200 -0.039 0.000 0.978 239 S HN 0.309 nan 8.310 nan 0.000 0.479 240 V N 0.000 119.925 119.914 0.018 0.000 2.409 240 V HA 0.000 4.121 4.120 0.002 0.000 0.244 240 V CA 0.000 62.320 62.300 0.033 0.000 1.235 240 V CB 0.000 31.850 31.823 0.044 0.000 1.184 240 V HN 0.000 nan 8.190 nan 0.000 0.556