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 1e94_1_C DATA FIRST_RESID 1 DATA SEQUENCE TTIVSVRRNG HVVIAGDGQA TLGNTVMKGN VKKVRRLYND KVIAGFAGGT DATA SEQUENCE ADAFTLFELF ERKLEMHQGH LVKAAVELAK DWRTDRMLRK LEALLAVADE DATA SEQUENCE TASLIITGNG DVVQPENDLI AIGSGGPYAQ AAARALLENT ELSAREIAEK DATA SEQUENCE ALDIAGDICI YTNHFHTIEE LSYK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.723 174.700 0.038 0.000 1.109 1 T CA 0.000 62.131 62.100 0.052 0.000 1.349 1 T CB 0.000 68.869 68.868 0.002 0.000 0.612 2 T N 3.039 117.606 114.554 0.022 0.000 2.900 2 T HA 0.748 5.098 4.350 0.000 0.000 0.295 2 T C -0.817 173.871 174.700 -0.019 0.000 1.044 2 T CA -0.705 61.399 62.100 0.007 0.000 0.995 2 T CB 1.127 70.009 68.868 0.023 0.000 1.072 2 T HN 0.726 nan 8.240 nan 0.000 0.473 3 I N 2.593 123.147 120.570 -0.028 0.000 2.534 3 I HA 0.393 4.563 4.170 0.000 0.000 0.286 3 I C -0.962 175.136 176.117 -0.031 0.000 1.094 3 I CA -1.012 60.266 61.300 -0.037 0.000 1.055 3 I CB 1.946 39.925 38.000 -0.035 0.000 1.225 3 I HN 0.329 nan 8.210 nan 0.000 0.435 4 V N 3.327 123.216 119.914 -0.043 0.000 2.459 4 V HA 0.510 4.630 4.120 0.000 0.000 0.295 4 V C 0.097 176.173 176.094 -0.029 0.000 1.029 4 V CA -0.645 61.634 62.300 -0.035 0.000 0.874 4 V CB 1.615 33.411 31.823 -0.045 0.000 0.985 4 V HN 0.754 nan 8.190 nan 0.000 0.438 5 S N 4.026 119.719 115.700 -0.012 0.000 2.653 5 S HA 0.604 5.074 4.470 0.000 0.000 0.272 5 S C -0.627 173.979 174.600 0.011 0.000 1.221 5 S CA -0.398 57.802 58.200 0.000 0.000 1.149 5 S CB 0.661 63.867 63.200 0.011 0.000 1.029 5 S HN 0.551 nan 8.310 nan 0.000 0.481 6 V N 4.833 124.753 119.914 0.010 0.000 2.743 6 V HA 0.633 4.753 4.120 0.000 0.000 0.301 6 V C 0.472 176.593 176.094 0.045 0.000 1.057 6 V CA -0.828 61.484 62.300 0.021 0.000 1.006 6 V CB 1.541 33.371 31.823 0.012 0.000 1.024 6 V HN 0.802 nan 8.190 nan 0.000 0.473 7 R N 2.850 123.385 120.500 0.058 0.000 2.628 7 R HA 0.760 5.100 4.340 0.000 0.000 0.288 7 R C -0.947 175.399 176.300 0.077 0.000 0.980 7 R CA -0.776 55.380 56.100 0.093 0.000 0.891 7 R CB 1.553 31.920 30.300 0.112 0.000 1.188 7 R HN 0.847 nan 8.270 nan 0.000 0.450 8 R N 3.705 124.250 120.500 0.076 0.000 2.868 8 R HA 0.096 4.436 4.340 0.000 0.000 0.262 8 R C -1.429 174.857 176.300 -0.024 0.000 1.163 8 R CA -0.467 55.654 56.100 0.035 0.000 1.105 8 R CB 0.701 31.023 30.300 0.036 0.000 1.270 8 R HN 0.963 nan 8.270 nan 0.000 0.437 9 N N 2.659 121.310 118.700 -0.083 0.000 2.610 9 N HA -0.168 4.572 4.740 0.000 0.000 0.271 9 N C 0.413 175.621 175.510 -0.504 0.000 1.146 9 N CA 1.545 54.473 53.050 -0.203 0.000 0.711 9 N CB -1.047 37.349 38.487 -0.152 0.000 0.883 9 N HN 1.119 nan 8.380 nan 0.000 0.548 10 G N 0.340 108.762 108.800 -0.630 0.000 2.296 10 G HA2 -0.322 3.638 3.960 0.000 0.000 0.282 10 G HA3 -0.322 3.638 3.960 0.000 0.000 0.282 10 G C -0.430 173.665 174.900 -1.342 0.000 1.014 10 G CA 0.883 45.071 45.100 -1.520 0.000 0.812 10 G HN 0.879 nan 8.290 nan 0.000 0.508 11 H N -1.601 117.176 119.070 -0.488 0.000 3.078 11 H HA 0.509 5.065 4.556 0.000 0.000 0.319 11 H C -0.754 174.581 175.328 0.012 0.000 0.995 11 H CA -0.584 55.356 56.048 -0.181 0.000 1.417 11 H CB 1.577 31.266 29.762 -0.122 0.000 1.598 11 H HN 0.252 nan 8.280 nan 0.000 0.515 12 V N 5.412 125.479 119.914 0.255 0.000 2.409 12 V HA 0.558 4.678 4.120 0.000 0.000 0.291 12 V C -0.249 175.913 176.094 0.112 0.000 1.020 12 V CA -0.575 61.840 62.300 0.193 0.000 0.848 12 V CB 1.153 33.110 31.823 0.224 0.000 0.990 12 V HN 0.527 nan 8.190 nan 0.000 0.430 13 V N 5.491 125.441 119.914 0.059 0.000 3.019 13 V HA 0.746 4.866 4.120 0.000 0.000 0.317 13 V C -0.572 175.526 176.094 0.006 0.000 1.094 13 V CA -0.805 61.506 62.300 0.018 0.000 1.000 13 V CB 2.181 33.993 31.823 -0.018 0.000 1.060 13 V HN 0.728 nan 8.190 nan 0.000 0.443 14 I N 1.790 122.353 120.570 -0.012 0.000 2.534 14 I HA 0.772 4.942 4.170 0.000 0.000 0.288 14 I C -0.231 175.858 176.117 -0.045 0.000 1.077 14 I CA -0.682 60.606 61.300 -0.020 0.000 1.051 14 I CB 1.906 39.902 38.000 -0.007 0.000 1.234 14 I HN 1.029 nan 8.210 nan 0.000 0.425 15 A N 4.398 127.177 122.820 -0.069 0.000 2.371 15 A HA 0.957 5.277 4.320 0.000 0.000 0.311 15 A C -0.427 177.096 177.584 -0.101 0.000 1.068 15 A CA -0.513 51.458 52.037 -0.111 0.000 0.744 15 A CB 1.755 20.644 19.000 -0.186 0.000 1.239 15 A HN 0.809 nan 8.150 nan 0.000 0.435 16 G N 0.912 109.665 108.800 -0.077 0.000 2.642 16 G HA2 0.599 4.559 3.960 0.000 0.000 0.293 16 G HA3 0.599 4.559 3.960 0.000 0.000 0.293 16 G C -0.802 174.129 174.900 0.052 0.000 1.341 16 G CA -0.305 44.770 45.100 -0.042 0.000 0.916 16 G HN 0.807 nan 8.290 nan 0.000 0.474 17 D N -1.017 119.439 120.400 0.093 0.000 2.376 17 D HA 0.468 5.108 4.640 0.000 0.000 0.281 17 D C 0.907 177.361 176.300 0.257 0.000 1.215 17 D CA 0.167 54.293 54.000 0.210 0.000 1.062 17 D CB 0.989 41.869 40.800 0.132 0.000 1.124 17 D HN 0.742 nan 8.370 nan 0.000 0.550 18 G N -1.441 107.529 108.800 0.284 0.000 4.165 18 G HA2 0.041 4.001 3.960 0.000 0.000 0.287 18 G HA3 0.041 4.001 3.960 0.000 0.000 0.287 18 G C 0.038 174.952 174.900 0.024 0.000 1.019 18 G CA -0.296 44.929 45.100 0.207 0.000 0.806 18 G HN 0.452 nan 8.290 nan 0.000 0.447 19 Q N 1.071 120.903 119.800 0.052 0.000 2.286 19 Q HA 0.654 4.994 4.340 0.000 0.000 0.257 19 Q C -0.443 175.580 176.000 0.038 0.000 0.941 19 Q CA -0.329 55.496 55.803 0.037 0.000 0.912 19 Q CB 1.254 30.030 28.738 0.064 0.000 1.192 19 Q HN 0.198 nan 8.270 nan 0.000 0.410 20 A N 3.410 126.247 122.820 0.029 0.000 2.331 20 A HA 0.689 5.009 4.320 0.000 0.000 0.320 20 A C -0.853 176.759 177.584 0.048 0.000 1.138 20 A CA -0.504 51.553 52.037 0.034 0.000 0.790 20 A CB 1.825 20.839 19.000 0.023 0.000 1.206 20 A HN 0.717 nan 8.150 nan 0.000 0.470 21 T N 1.683 116.268 114.554 0.052 0.000 2.908 21 T HA 0.654 5.004 4.350 0.000 0.000 0.290 21 T C -0.953 173.771 174.700 0.040 0.000 1.034 21 T CA -0.320 61.826 62.100 0.076 0.000 1.010 21 T CB 1.395 70.358 68.868 0.159 0.000 1.068 21 T HN 0.706 nan 8.240 nan 0.000 0.481 22 L N 2.036 123.289 121.223 0.051 0.000 2.504 22 L HA 0.583 4.923 4.340 0.000 0.000 0.265 22 L C 0.629 177.527 176.870 0.046 0.000 0.975 22 L CA 0.356 55.216 54.840 0.032 0.000 0.864 22 L CB 0.206 42.279 42.059 0.025 0.000 1.212 22 L HN 0.936 nan 8.230 nan 0.000 0.416 23 G N 4.104 112.930 108.800 0.043 0.000 2.595 23 G HA2 -0.354 3.606 3.960 0.000 0.000 0.297 23 G HA3 -0.354 3.606 3.960 0.000 0.000 0.297 23 G C 0.356 175.318 174.900 0.103 0.000 1.181 23 G CA 0.499 45.633 45.100 0.057 0.000 0.963 23 G HN 0.664 nan 8.290 nan 0.000 0.541 24 N N 2.118 120.870 118.700 0.087 0.000 2.282 24 N HA 0.318 5.058 4.740 0.000 0.000 0.240 24 N C 0.236 175.789 175.510 0.073 0.000 1.182 24 N CA 1.034 54.142 53.050 0.096 0.000 0.874 24 N CB 0.974 39.498 38.487 0.063 0.000 1.126 24 N HN 1.046 nan 8.380 nan 0.000 0.516 25 T N -2.884 111.713 114.554 0.072 0.000 2.907 25 T HA 0.513 4.863 4.350 0.000 0.000 0.292 25 T C -0.142 174.593 174.700 0.059 0.000 1.043 25 T CA -0.698 61.434 62.100 0.052 0.000 1.003 25 T CB 2.095 70.984 68.868 0.035 0.000 1.084 25 T HN -0.225 nan 8.240 nan 0.000 0.483 26 V N 4.000 123.940 119.914 0.044 0.000 2.389 26 V HA 0.199 4.319 4.120 0.000 0.000 0.264 26 V C 1.606 177.715 176.094 0.024 0.000 1.049 26 V CA -0.478 61.846 62.300 0.041 0.000 0.932 26 V CB 0.427 32.269 31.823 0.031 0.000 1.011 26 V HN 1.031 nan 8.190 nan 0.000 0.475 27 M N 3.645 123.259 119.600 0.024 0.000 2.123 27 M HA 0.082 4.562 4.480 0.000 0.000 0.263 27 M C 0.935 177.234 176.300 -0.002 0.000 1.069 27 M CA 1.764 57.072 55.300 0.013 0.000 1.133 27 M CB 0.254 32.864 32.600 0.017 0.000 1.356 27 M HN 0.561 nan 8.290 nan 0.000 0.415 28 K N -1.567 118.827 120.400 -0.010 0.000 2.502 28 K HA 0.392 4.712 4.320 0.000 0.000 0.257 28 K C -0.068 176.495 176.600 -0.062 0.000 0.938 28 K CA -0.136 56.126 56.287 -0.042 0.000 0.819 28 K CB 1.880 34.353 32.500 -0.045 0.000 1.333 28 K HN 0.088 nan 8.250 nan 0.000 0.434 29 G N 1.367 110.100 108.800 -0.113 0.000 2.944 29 G HA2 -0.005 3.955 3.960 0.000 0.000 0.220 29 G HA3 -0.005 3.955 3.960 0.000 0.000 0.220 29 G C 0.036 174.731 174.900 -0.341 0.000 1.100 29 G CA -0.229 44.791 45.100 -0.134 0.000 0.780 29 G HN 0.770 nan 8.290 nan 0.000 0.539 30 N N 0.277 118.659 118.700 -0.530 0.000 2.598 30 N HA 0.319 5.059 4.740 0.000 0.000 0.309 30 N C -0.583 174.511 175.510 -0.694 0.000 1.645 30 N CA -0.479 51.839 53.050 -1.221 0.000 0.936 30 N CB 1.431 39.286 38.487 -1.053 0.000 1.323 30 N HN -0.123 nan 8.380 nan 0.000 0.497 31 V N 1.076 120.801 119.914 -0.316 0.000 2.637 31 V HA 0.004 4.124 4.120 0.000 0.000 0.296 31 V C 0.705 176.830 176.094 0.051 0.000 1.046 31 V CA -0.178 62.077 62.300 -0.075 0.000 1.066 31 V CB 0.997 32.818 31.823 -0.004 0.000 0.968 31 V HN 0.435 nan 8.190 nan 0.000 0.483 32 K N 4.366 124.836 120.400 0.117 0.000 2.250 32 K HA 0.270 4.590 4.320 0.000 0.000 0.280 32 K C 0.525 177.205 176.600 0.132 0.000 1.098 32 K CA -0.251 56.146 56.287 0.183 0.000 0.916 32 K CB 0.236 32.839 32.500 0.171 0.000 1.209 32 K HN 0.602 nan 8.250 nan 0.000 0.461 33 K N 1.903 122.288 120.400 -0.026 0.000 2.358 33 K HA 0.130 4.450 4.320 0.000 0.000 0.197 33 K C -0.544 175.911 176.600 -0.242 0.000 1.025 33 K CA -0.088 55.936 56.287 -0.438 0.000 1.104 33 K CB 0.931 33.156 32.500 -0.459 0.000 0.855 33 K HN 0.229 nan 8.250 nan 0.000 0.531 34 V N 2.070 121.986 119.914 0.003 0.000 2.709 34 V HA 0.443 4.563 4.120 0.000 0.000 0.308 34 V C -0.497 175.635 176.094 0.064 0.000 1.062 34 V CA -1.049 61.271 62.300 0.035 0.000 0.901 34 V CB 1.822 33.643 31.823 -0.004 0.000 1.003 34 V HN 0.286 nan 8.190 nan 0.000 0.425 35 R N 3.230 123.742 120.500 0.020 0.000 2.870 35 R HA 0.820 5.160 4.340 0.000 0.000 0.262 35 R C -1.288 174.966 176.300 -0.077 0.000 1.112 35 R CA -1.302 54.791 56.100 -0.013 0.000 0.976 35 R CB 2.014 32.322 30.300 0.015 0.000 1.261 35 R HN 0.533 nan 8.270 nan 0.000 0.453 36 R N 0.745 121.210 120.500 -0.059 0.000 2.670 36 R HA 0.631 4.971 4.340 0.000 0.000 0.289 36 R C -0.731 175.545 176.300 -0.040 0.000 0.965 36 R CA -0.957 55.115 56.100 -0.046 0.000 0.899 36 R CB 1.825 32.117 30.300 -0.014 0.000 1.173 36 R HN 0.579 nan 8.270 nan 0.000 0.456 37 L N -0.425 120.791 121.223 -0.011 0.000 2.415 37 L HA 0.571 4.911 4.340 0.000 0.000 0.256 37 L C -0.800 176.149 176.870 0.133 0.000 1.010 37 L CA -1.391 53.474 54.840 0.041 0.000 0.826 37 L CB 1.168 43.244 42.059 0.029 0.000 1.405 37 L HN 0.661 nan 8.230 nan 0.000 0.410 38 Y N 1.991 122.264 120.300 -0.045 0.000 2.984 38 Y HA -0.260 4.290 4.550 0.000 0.000 0.132 38 Y C 0.470 176.348 175.900 -0.037 0.000 1.924 38 Y CA 0.660 58.726 58.100 -0.058 0.000 0.976 38 Y CB -1.608 36.790 38.460 -0.103 0.000 1.560 38 Y HN 0.970 nan 8.280 nan 0.000 0.353 39 N N 2.047 120.669 118.700 -0.130 0.000 2.716 39 N HA -0.236 4.504 4.740 0.000 0.000 0.250 39 N C 0.113 175.574 175.510 -0.082 0.000 1.033 39 N CA 1.615 54.577 53.050 -0.145 0.000 0.727 39 N CB -0.532 37.801 38.487 -0.256 0.000 0.950 39 N HN 0.755 nan 8.380 nan 0.000 0.541 40 D N -3.026 117.360 120.400 -0.025 0.000 3.006 40 D HA -0.252 4.388 4.640 0.000 0.000 0.208 40 D C 0.989 177.301 176.300 0.019 0.000 1.116 40 D CA 1.727 55.726 54.000 -0.001 0.000 0.998 40 D CB -0.696 40.099 40.800 -0.009 0.000 1.124 40 D HN 0.630 nan 8.370 nan 0.000 0.413 41 K N 0.078 120.494 120.400 0.026 0.000 2.031 41 K HA 0.002 4.322 4.320 0.000 0.000 0.205 41 K C 1.043 177.699 176.600 0.094 0.000 1.049 41 K CA 0.916 57.240 56.287 0.062 0.000 0.939 41 K CB 0.309 32.857 32.500 0.081 0.000 0.717 41 K HN 0.008 nan 8.250 nan 0.000 0.438 42 V N 3.735 123.726 119.914 0.130 0.000 2.465 42 V HA 0.242 4.362 4.120 0.000 0.000 0.279 42 V C 0.071 176.201 176.094 0.060 0.000 1.045 42 V CA -0.817 61.548 62.300 0.109 0.000 0.938 42 V CB 0.856 32.762 31.823 0.139 0.000 0.986 42 V HN 0.178 nan 8.190 nan 0.000 0.467 43 I N 2.012 122.606 120.570 0.040 0.000 2.525 43 I HA 1.009 5.179 4.170 0.000 0.000 0.301 43 I C -0.067 176.024 176.117 -0.043 0.000 0.992 43 I CA -0.605 60.691 61.300 -0.007 0.000 1.162 43 I CB 1.902 39.907 38.000 0.009 0.000 1.332 43 I HN 0.641 nan 8.210 nan 0.000 0.458 44 A N 3.249 125.989 122.820 -0.133 0.000 2.572 44 A HA 0.939 5.259 4.320 0.000 0.000 0.295 44 A C -0.569 176.986 177.584 -0.048 0.000 1.072 44 A CA -0.406 51.518 52.037 -0.188 0.000 0.691 44 A CB 1.649 20.239 19.000 -0.684 0.000 1.291 44 A HN 1.145 nan 8.150 nan 0.000 0.404 45 G N -0.289 108.605 108.800 0.157 0.000 2.620 45 G HA2 0.810 4.770 3.960 0.000 0.000 0.301 45 G HA3 0.810 4.770 3.960 0.000 0.000 0.301 45 G C -1.069 174.078 174.900 0.412 0.000 1.347 45 G CA -0.465 44.755 45.100 0.200 0.000 0.971 45 G HN 1.609 nan 8.290 nan 0.000 0.488 46 F N -0.341 119.763 119.950 0.258 0.000 2.599 46 F HA 0.875 5.402 4.527 -0.000 0.000 0.311 46 F C -0.312 175.541 175.800 0.088 0.000 1.076 46 F CA -1.873 56.223 58.000 0.160 0.000 0.937 46 F CB 2.070 41.113 39.000 0.071 0.000 1.282 46 F HN 0.726 nan 8.300 nan 0.000 0.460 47 A N 2.166 125.109 122.820 0.205 0.000 2.310 47 A HA 0.921 5.241 4.320 0.000 0.000 0.304 47 A C 0.106 177.822 177.584 0.220 0.000 1.231 47 A CA 0.035 52.137 52.037 0.109 0.000 0.799 47 A CB 0.195 19.227 19.000 0.053 0.000 1.162 47 A HN 2.260 nan 8.150 nan 0.000 0.486 48 G N 0.947 109.908 108.800 0.269 0.000 2.288 48 G HA2 0.479 4.439 3.960 0.000 0.000 0.227 48 G HA3 0.479 4.439 3.960 0.000 0.000 0.227 48 G C 0.230 175.269 174.900 0.230 0.000 1.339 48 G CA 0.033 45.257 45.100 0.207 0.000 1.057 48 G HN 1.609 nan 8.290 nan 0.000 0.470 49 G N -0.163 108.696 108.800 0.098 0.000 2.313 49 G HA2 0.467 4.427 3.960 0.000 0.000 0.250 49 G HA3 0.467 4.427 3.960 0.000 0.000 0.250 49 G C 1.115 175.976 174.900 -0.065 0.000 1.281 49 G CA 1.121 46.242 45.100 0.034 0.000 0.917 49 G HN 0.973 nan 8.290 nan 0.000 0.501 50 T N 2.719 117.279 114.554 0.011 0.000 2.788 50 T HA -0.129 4.221 4.350 0.000 0.000 0.268 50 T C 2.700 177.312 174.700 -0.146 0.000 1.044 50 T CA 1.782 63.831 62.100 -0.086 0.000 1.139 50 T CB -0.035 68.889 68.868 0.093 0.000 0.867 50 T HN 0.651 nan 8.240 nan 0.000 0.454 51 A N 1.166 123.970 122.820 -0.027 0.000 2.072 51 A HA -0.001 4.319 4.320 0.000 0.000 0.216 51 A C 1.996 179.541 177.584 -0.065 0.000 1.156 51 A CA 0.947 53.017 52.037 0.054 0.000 0.701 51 A CB -0.256 18.769 19.000 0.043 0.000 0.816 51 A HN 0.276 nan 8.150 nan 0.000 0.458 52 D N 0.594 120.906 120.400 -0.148 0.000 2.084 52 D HA -0.052 4.588 4.640 0.000 0.000 0.196 52 D C 2.301 178.389 176.300 -0.353 0.000 0.985 52 D CA 1.655 55.531 54.000 -0.207 0.000 0.826 52 D CB -0.492 40.216 40.800 -0.154 0.000 0.978 52 D HN 0.362 nan 8.370 nan 0.000 0.456 53 A N 0.703 123.203 122.820 -0.534 0.000 1.908 53 A HA -0.191 4.129 4.320 0.000 0.000 0.218 53 A C 2.208 179.456 177.584 -0.560 0.000 1.181 53 A CA 1.104 52.608 52.037 -0.888 0.000 0.627 53 A CB -1.210 16.886 19.000 -1.505 0.000 0.818 53 A HN 0.341 nan 8.150 nan 0.000 0.445 54 F N 1.130 120.812 119.950 -0.447 0.000 2.043 54 F HA -0.301 4.226 4.527 0.000 0.000 0.297 54 F C 2.570 178.274 175.800 -0.161 0.000 1.118 54 F CA 1.954 59.843 58.000 -0.185 0.000 1.202 54 F CB -0.306 38.609 39.000 -0.143 0.000 0.965 54 F HN 0.293 nan 8.300 nan 0.000 0.482 55 T N 1.945 116.421 114.554 -0.130 0.000 2.684 55 T HA -0.227 4.123 4.350 0.000 0.000 0.267 55 T C 1.892 176.467 174.700 -0.208 0.000 1.036 55 T CA 1.726 63.684 62.100 -0.237 0.000 1.148 55 T CB -0.649 68.062 68.868 -0.261 0.000 0.863 55 T HN 0.249 nan 8.240 nan 0.000 0.436 56 L N -0.275 120.742 121.223 -0.342 0.000 1.961 56 L HA -0.054 4.286 4.340 0.000 0.000 0.210 56 L C 2.450 179.235 176.870 -0.141 0.000 1.072 56 L CA 1.451 56.029 54.840 -0.438 0.000 0.749 56 L CB -0.708 40.874 42.059 -0.795 0.000 0.889 56 L HN 0.166 nan 8.230 nan 0.000 0.432 57 F N 0.408 120.332 119.950 -0.043 0.000 2.250 57 F HA -0.228 4.299 4.527 0.000 0.000 0.301 57 F C 2.539 178.422 175.800 0.137 0.000 1.077 57 F CA 1.352 59.417 58.000 0.108 0.000 1.348 57 F CB -0.784 38.278 39.000 0.104 0.000 1.040 57 F HN 0.183 nan 8.300 nan 0.000 0.509 58 E N 0.079 120.437 120.200 0.263 0.000 2.072 58 E HA -0.190 4.160 4.350 0.000 0.000 0.191 58 E C 2.129 178.790 176.600 0.101 0.000 0.985 58 E CA 0.833 57.339 56.400 0.176 0.000 0.801 58 E CB -0.250 29.502 29.700 0.086 0.000 0.750 58 E HN 0.247 nan 8.360 nan 0.000 0.452 59 L N -0.206 121.054 121.223 0.063 0.000 2.095 59 L HA 0.017 4.357 4.340 0.000 0.000 0.204 59 L C 1.938 178.862 176.870 0.090 0.000 1.080 59 L CA 1.432 56.295 54.840 0.038 0.000 0.759 59 L CB -0.805 41.244 42.059 -0.018 0.000 0.914 59 L HN 0.234 nan 8.230 nan 0.000 0.439 60 F N 0.816 120.759 119.950 -0.011 0.000 2.154 60 F HA -0.236 4.291 4.527 0.000 0.000 0.301 60 F C 2.313 178.097 175.800 -0.026 0.000 1.087 60 F CA 2.005 60.002 58.000 -0.005 0.000 1.274 60 F CB -0.331 38.712 39.000 0.072 0.000 1.009 60 F HN 0.287 nan 8.300 nan 0.000 0.485 61 E N -0.038 120.117 120.200 -0.075 0.000 2.017 61 E HA -0.275 4.075 4.350 0.000 0.000 0.193 61 E C 2.484 178.990 176.600 -0.157 0.000 0.997 61 E CA 1.234 57.538 56.400 -0.160 0.000 0.804 61 E CB -0.342 29.387 29.700 0.049 0.000 0.757 61 E HN 0.322 nan 8.360 nan 0.000 0.448 62 R N 0.704 121.178 120.500 -0.044 0.000 2.139 62 R HA -0.162 4.178 4.340 0.000 0.000 0.243 62 R C 1.989 178.259 176.300 -0.049 0.000 1.145 62 R CA 1.189 57.279 56.100 -0.017 0.000 0.976 62 R CB 0.116 30.423 30.300 0.013 0.000 0.866 62 R HN -0.057 nan 8.270 nan 0.000 0.449 63 K N 0.516 120.850 120.400 -0.109 0.000 2.148 63 K HA -0.105 4.215 4.320 0.000 0.000 0.204 63 K C 2.016 178.506 176.600 -0.183 0.000 1.050 63 K CA 0.958 57.172 56.287 -0.121 0.000 0.942 63 K CB -0.145 32.269 32.500 -0.143 0.000 0.724 63 K HN 0.300 nan 8.250 nan 0.000 0.446 64 L N 0.515 121.491 121.223 -0.411 0.000 2.179 64 L HA -0.103 4.237 4.340 0.000 0.000 0.208 64 L C 1.825 178.549 176.870 -0.244 0.000 1.096 64 L CA 1.009 55.521 54.840 -0.547 0.000 0.779 64 L CB -0.198 41.084 42.059 -1.296 0.000 0.922 64 L HN 0.138 nan 8.230 nan 0.000 0.443 65 E N -0.607 119.555 120.200 -0.064 0.000 2.358 65 E HA -0.141 4.209 4.350 0.000 0.000 0.195 65 E C 2.037 178.691 176.600 0.089 0.000 1.010 65 E CA 0.680 57.161 56.400 0.136 0.000 0.856 65 E CB 0.089 29.877 29.700 0.146 0.000 0.795 65 E HN 0.433 nan 8.360 nan 0.000 0.504 66 M N -0.502 119.157 119.600 0.100 0.000 2.486 66 M HA 0.012 4.492 4.480 0.000 0.000 0.264 66 M C 0.294 176.667 176.300 0.123 0.000 1.125 66 M CA 0.903 56.292 55.300 0.147 0.000 1.144 66 M CB 0.580 33.334 32.600 0.257 0.000 1.353 66 M HN 0.032 nan 8.290 nan 0.000 0.466 67 H N -0.249 118.804 119.070 -0.028 0.000 2.562 67 H HA 0.314 4.870 4.556 0.000 0.000 0.249 67 H C -0.639 174.699 175.328 0.018 0.000 1.195 67 H CA -0.385 55.658 56.048 -0.009 0.000 0.938 67 H CB 0.052 29.811 29.762 -0.005 0.000 1.891 67 H HN 0.173 nan 8.280 nan 0.000 0.595 68 Q N 0.484 120.351 119.800 0.113 0.000 2.443 68 Q HA -0.212 4.128 4.340 0.000 0.000 0.337 68 Q C 1.093 177.172 176.000 0.132 0.000 1.401 68 Q CA 0.697 56.572 55.803 0.122 0.000 0.943 68 Q CB -1.482 27.315 28.738 0.099 0.000 1.177 68 Q HN 0.984 nan 8.270 nan 0.000 0.394 69 G N 0.588 109.417 108.800 0.049 0.000 2.291 69 G HA2 -0.384 3.576 3.960 0.000 0.000 0.287 69 G HA3 -0.384 3.576 3.960 0.000 0.000 0.287 69 G C 0.067 174.928 174.900 -0.065 0.000 0.998 69 G CA 0.847 45.869 45.100 -0.130 0.000 0.728 69 G HN 0.773 nan 8.290 nan 0.000 0.519 70 H N 0.963 120.008 119.070 -0.041 0.000 3.253 70 H HA 0.127 4.683 4.556 0.000 0.000 0.250 70 H C 1.671 176.979 175.328 -0.033 0.000 1.051 70 H CA 0.000 56.043 56.048 -0.009 0.000 1.458 70 H CB 0.155 29.938 29.762 0.035 0.000 1.549 70 H HN 0.147 nan 8.280 nan 0.000 0.506 71 L N 5.721 126.822 121.223 -0.203 0.000 1.997 71 L HA -0.240 4.100 4.340 0.000 0.000 0.216 71 L C 2.088 178.991 176.870 0.055 0.000 1.074 71 L CA 1.704 56.512 54.840 -0.053 0.000 0.763 71 L CB -0.693 41.332 42.059 -0.056 0.000 0.890 71 L HN 0.478 nan 8.230 nan 0.000 0.434 72 V N -0.910 118.983 119.914 -0.036 0.000 2.515 72 V HA -0.189 3.931 4.120 0.000 0.000 0.250 72 V C 2.559 178.777 176.094 0.206 0.000 1.058 72 V CA 1.351 63.713 62.300 0.104 0.000 1.064 72 V CB -0.698 31.186 31.823 0.103 0.000 0.675 72 V HN 0.316 nan 8.190 nan 0.000 0.461 73 K N 0.482 121.097 120.400 0.359 0.000 2.211 73 K HA 0.238 4.558 4.320 0.000 0.000 0.201 73 K C 2.148 178.753 176.600 0.008 0.000 1.052 73 K CA 1.179 57.573 56.287 0.178 0.000 0.973 73 K CB -0.233 32.354 32.500 0.145 0.000 0.766 73 K HN 0.462 nan 8.250 nan 0.000 0.466 74 A N 0.495 123.318 122.820 0.005 0.000 2.167 74 A HA 0.093 4.413 4.320 0.000 0.000 0.214 74 A C 2.043 179.728 177.584 0.169 0.000 1.151 74 A CA 1.433 53.398 52.037 -0.120 0.000 0.735 74 A CB -0.142 18.734 19.000 -0.208 0.000 0.802 74 A HN 0.233 nan 8.150 nan 0.000 0.467 75 A N -1.068 121.901 122.820 0.248 0.000 1.924 75 A HA 0.191 4.511 4.320 0.000 0.000 0.211 75 A C 2.026 179.675 177.584 0.109 0.000 1.198 75 A CA 1.094 53.260 52.037 0.215 0.000 0.657 75 A CB -0.733 18.346 19.000 0.131 0.000 0.852 75 A HN 0.675 nan 8.150 nan 0.000 0.454 76 V N -0.028 119.937 119.914 0.084 0.000 3.141 76 V HA -0.090 4.030 4.120 0.000 0.000 0.265 76 V C 1.922 178.046 176.094 0.050 0.000 1.126 76 V CA 2.007 64.343 62.300 0.060 0.000 1.141 76 V CB -0.427 31.428 31.823 0.054 0.000 0.743 76 V HN 0.524 nan 8.190 nan 0.000 0.492 77 E N -0.417 119.800 120.200 0.029 0.000 2.190 77 E HA -0.028 4.322 4.350 0.000 0.000 0.191 77 E C 1.897 178.530 176.600 0.056 0.000 0.978 77 E CA 0.872 57.275 56.400 0.005 0.000 0.839 77 E CB 0.203 29.821 29.700 -0.137 0.000 0.787 77 E HN 0.584 nan 8.360 nan 0.000 0.473 78 L N 0.597 121.879 121.223 0.099 0.000 2.240 78 L HA 0.077 4.417 4.340 0.000 0.000 0.211 78 L C 2.053 179.055 176.870 0.220 0.000 1.106 78 L CA 1.531 56.455 54.840 0.141 0.000 0.793 78 L CB -0.277 41.885 42.059 0.171 0.000 0.927 78 L HN -0.033 nan 8.230 nan 0.000 0.446 79 A N -0.791 122.147 122.820 0.197 0.000 2.014 79 A HA -0.122 4.198 4.320 0.000 0.000 0.218 79 A C 2.364 180.031 177.584 0.139 0.000 1.163 79 A CA 1.323 53.483 52.037 0.204 0.000 0.652 79 A CB -0.464 18.593 19.000 0.096 0.000 0.808 79 A HN 0.375 nan 8.150 nan 0.000 0.449 80 K N 0.089 120.555 120.400 0.109 0.000 2.044 80 K HA -0.115 4.205 4.320 0.000 0.000 0.204 80 K C 1.029 177.689 176.600 0.100 0.000 1.049 80 K CA 1.634 57.967 56.287 0.077 0.000 0.945 80 K CB -0.341 32.194 32.500 0.057 0.000 0.724 80 K HN 0.293 nan 8.250 nan 0.000 0.440 81 D N -0.262 120.207 120.400 0.115 0.000 2.219 81 D HA -0.152 4.488 4.640 0.000 0.000 0.205 81 D C 1.409 177.814 176.300 0.175 0.000 0.970 81 D CA 0.521 54.587 54.000 0.109 0.000 0.851 81 D CB -0.108 40.739 40.800 0.078 0.000 0.943 81 D HN 0.307 nan 8.370 nan 0.000 0.488 82 W N 1.534 122.827 121.300 -0.013 0.000 2.407 82 W HA 0.051 4.711 4.660 0.000 0.000 0.305 82 W C 2.149 178.654 176.519 -0.023 0.000 1.196 82 W CA 0.778 58.108 57.345 -0.024 0.000 1.311 82 W CB -0.523 28.917 29.460 -0.033 0.000 1.135 82 W HN -0.126 nan 8.180 nan 0.000 0.514 83 R N -0.346 120.233 120.500 0.131 0.000 2.115 83 R HA -0.085 4.255 4.340 0.000 0.000 0.226 83 R C 1.969 178.284 176.300 0.026 0.000 1.100 83 R CA 1.923 58.014 56.100 -0.014 0.000 0.980 83 R CB -0.326 29.934 30.300 -0.067 0.000 0.875 83 R HN 0.043 nan 8.270 nan 0.000 0.445 84 T N 0.639 115.226 114.554 0.054 0.000 2.612 84 T HA -0.120 4.230 4.350 0.000 0.000 0.251 84 T C 0.441 175.170 174.700 0.049 0.000 1.090 84 T CA 0.518 62.643 62.100 0.042 0.000 1.198 84 T CB -0.528 68.365 68.868 0.042 0.000 0.878 84 T HN 0.274 nan 8.240 nan 0.000 0.401 85 D N 1.204 121.641 120.400 0.063 0.000 2.752 85 D HA -0.078 4.562 4.640 0.000 0.000 0.225 85 D C 0.988 177.321 176.300 0.055 0.000 1.104 85 D CA 0.282 54.315 54.000 0.054 0.000 0.832 85 D CB 0.556 41.390 40.800 0.055 0.000 1.161 85 D HN 0.216 nan 8.370 nan 0.000 0.505 86 R N 3.169 123.689 120.500 0.034 0.000 2.090 86 R HA -0.041 4.299 4.340 0.000 0.000 0.228 86 R C 2.160 178.475 176.300 0.026 0.000 1.110 86 R CA 1.008 57.125 56.100 0.028 0.000 0.973 86 R CB 0.015 30.324 30.300 0.015 0.000 0.869 86 R HN 0.531 nan 8.270 nan 0.000 0.440 87 M N 0.143 119.752 119.600 0.016 0.000 2.254 87 M HA -0.036 4.444 4.480 0.000 0.000 0.265 87 M C 1.993 178.294 176.300 0.002 0.000 1.066 87 M CA 1.516 56.816 55.300 0.001 0.000 1.123 87 M CB -0.514 32.078 32.600 -0.013 0.000 1.388 87 M HN 0.158 nan 8.290 nan 0.000 0.425 88 L N -0.748 120.489 121.223 0.023 0.000 2.168 88 L HA 0.026 4.366 4.340 0.000 0.000 0.203 88 L C 2.664 179.628 176.870 0.157 0.000 1.078 88 L CA 0.383 55.241 54.840 0.029 0.000 0.780 88 L CB -0.532 41.537 42.059 0.018 0.000 0.939 88 L HN 0.230 nan 8.230 nan 0.000 0.451 89 R N 0.641 121.250 120.500 0.182 0.000 2.261 89 R HA -0.158 4.182 4.340 0.000 0.000 0.236 89 R C 2.054 178.439 176.300 0.143 0.000 1.141 89 R CA 0.965 57.182 56.100 0.196 0.000 1.001 89 R CB 0.118 30.472 30.300 0.090 0.000 0.866 89 R HN 0.194 nan 8.270 nan 0.000 0.468 90 K N 0.652 121.111 120.400 0.098 0.000 2.097 90 K HA -0.102 4.218 4.320 0.000 0.000 0.205 90 K C 0.782 177.429 176.600 0.079 0.000 1.050 90 K CA 0.693 57.017 56.287 0.062 0.000 0.938 90 K CB -0.414 32.103 32.500 0.029 0.000 0.718 90 K HN 0.201 nan 8.250 nan 0.000 0.442 91 L N 1.441 122.727 121.223 0.105 0.000 2.319 91 L HA 0.261 4.601 4.340 0.000 0.000 0.280 91 L C -0.241 176.772 176.870 0.239 0.000 1.099 91 L CA -0.484 54.416 54.840 0.099 0.000 0.828 91 L CB 0.404 42.459 42.059 -0.007 0.000 1.150 91 L HN 0.045 nan 8.230 nan 0.000 0.442 92 E N 2.530 122.831 120.200 0.168 0.000 2.166 92 E HA 0.892 5.242 4.350 0.000 0.000 0.275 92 E C -0.746 175.977 176.600 0.205 0.000 0.941 92 E CA -1.007 55.519 56.400 0.209 0.000 0.784 92 E CB 1.866 31.619 29.700 0.088 0.000 1.115 92 E HN 0.934 nan 8.360 nan 0.000 0.399 93 A N 3.155 126.179 122.820 0.340 0.000 2.608 93 A HA 0.507 4.827 4.320 0.000 0.000 0.292 93 A C -1.674 176.113 177.584 0.339 0.000 1.066 93 A CA -0.885 51.307 52.037 0.258 0.000 0.676 93 A CB 1.295 20.353 19.000 0.097 0.000 1.277 93 A HN 0.582 nan 8.150 nan 0.000 0.413 94 L N 1.694 123.051 121.223 0.224 0.000 2.318 94 L HA 0.432 4.772 4.340 0.000 0.000 0.277 94 L C -1.307 175.679 176.870 0.194 0.000 1.008 94 L CA -0.723 54.228 54.840 0.185 0.000 0.846 94 L CB 1.226 43.345 42.059 0.100 0.000 1.220 94 L HN 0.581 nan 8.230 nan 0.000 0.423 95 L N 3.444 124.789 121.223 0.203 0.000 2.312 95 L HA 0.594 4.934 4.340 0.000 0.000 0.281 95 L C 0.349 177.305 176.870 0.144 0.000 1.070 95 L CA -0.056 54.898 54.840 0.190 0.000 0.805 95 L CB 1.554 43.684 42.059 0.118 0.000 1.174 95 L HN 0.580 nan 8.230 nan 0.000 0.434 96 A N 3.911 126.832 122.820 0.168 0.000 2.360 96 A HA 0.712 5.032 4.320 0.000 0.000 0.309 96 A C -0.764 176.863 177.584 0.072 0.000 1.311 96 A CA -0.459 51.631 52.037 0.088 0.000 0.805 96 A CB 0.760 19.802 19.000 0.071 0.000 1.144 96 A HN 0.416 nan 8.150 nan 0.000 0.486 97 V N 1.345 121.268 119.914 0.015 0.000 2.732 97 V HA 0.920 5.040 4.120 0.000 0.000 0.310 97 V C 0.377 176.488 176.094 0.029 0.000 1.053 97 V CA 0.404 62.702 62.300 -0.003 0.000 0.957 97 V CB 1.785 33.522 31.823 -0.142 0.000 1.018 97 V HN 1.416 nan 8.190 nan 0.000 0.452 98 A N 3.041 125.894 122.820 0.055 0.000 2.608 98 A HA 0.844 5.164 4.320 0.000 0.000 0.292 98 A C -1.455 176.160 177.584 0.053 0.000 1.066 98 A CA -0.315 51.749 52.037 0.046 0.000 0.676 98 A CB 2.040 21.063 19.000 0.039 0.000 1.277 98 A HN 0.896 nan 8.150 nan 0.000 0.413 99 D N -0.801 119.610 120.400 0.018 0.000 3.309 99 D HA 0.198 4.838 4.640 0.000 0.000 0.335 99 D C 0.596 176.839 176.300 -0.094 0.000 1.393 99 D CA 0.177 54.177 54.000 -0.000 0.000 0.963 99 D CB -0.105 40.698 40.800 0.005 0.000 1.431 99 D HN 0.440 nan 8.370 nan 0.000 0.583 100 E N -0.876 119.226 120.200 -0.163 0.000 2.153 100 E HA -0.138 4.212 4.350 0.000 0.000 0.194 100 E C 1.507 177.728 176.600 -0.631 0.000 0.988 100 E CA 2.165 58.289 56.400 -0.460 0.000 0.811 100 E CB 0.009 29.547 29.700 -0.270 0.000 0.746 100 E HN 0.538 nan 8.360 nan 0.000 0.466 101 T N -2.001 112.360 114.554 -0.320 0.000 2.898 101 T HA 0.366 4.716 4.350 0.000 0.000 0.241 101 T C 0.604 175.203 174.700 -0.168 0.000 1.024 101 T CA 0.246 62.200 62.100 -0.245 0.000 1.174 101 T CB 0.274 69.036 68.868 -0.177 0.000 0.873 101 T HN 0.141 nan 8.240 nan 0.000 0.422 102 A N 0.955 123.706 122.820 -0.115 0.000 2.556 102 A HA 0.707 5.027 4.320 0.000 0.000 0.294 102 A C -0.666 176.902 177.584 -0.026 0.000 1.091 102 A CA -0.628 51.373 52.037 -0.059 0.000 0.704 102 A CB 1.608 20.580 19.000 -0.046 0.000 1.300 102 A HN 0.808 nan 8.150 nan 0.000 0.406 103 S N 0.547 116.245 115.700 -0.004 0.000 2.498 103 S HA 0.727 5.197 4.470 0.000 0.000 0.317 103 S C -0.564 174.042 174.600 0.010 0.000 1.090 103 S CA -0.573 57.633 58.200 0.011 0.000 1.089 103 S CB 0.408 63.621 63.200 0.022 0.000 0.997 103 S HN 1.571 nan 8.310 nan 0.000 0.470 104 L N 0.463 121.691 121.223 0.009 0.000 2.283 104 L HA 0.800 5.140 4.340 0.000 0.000 0.259 104 L C -0.753 176.119 176.870 0.003 0.000 1.027 104 L CA -1.276 53.568 54.840 0.005 0.000 0.828 104 L CB 0.605 42.668 42.059 0.007 0.000 1.380 104 L HN 0.616 nan 8.230 nan 0.000 0.425 105 I N 1.203 121.776 120.570 0.005 0.000 2.525 105 I HA 0.512 4.682 4.170 0.000 0.000 0.301 105 I C -0.724 175.402 176.117 0.015 0.000 0.992 105 I CA -0.493 60.815 61.300 0.013 0.000 1.162 105 I CB 1.891 39.896 38.000 0.008 0.000 1.332 105 I HN 0.465 nan 8.210 nan 0.000 0.458 106 I N 4.161 124.759 120.570 0.046 0.000 2.468 106 I HA 0.276 4.446 4.170 0.000 0.000 0.285 106 I C -0.017 176.181 176.117 0.135 0.000 1.039 106 I CA -0.330 61.025 61.300 0.092 0.000 1.074 106 I CB 2.070 40.139 38.000 0.115 0.000 1.228 106 I HN 0.606 nan 8.210 nan 0.000 0.436 107 T N 0.971 115.489 114.554 -0.060 0.000 2.949 107 T HA 0.442 4.792 4.350 0.000 0.000 0.287 107 T C 1.062 175.187 174.700 -0.958 0.000 1.034 107 T CA -0.415 61.493 62.100 -0.320 0.000 1.018 107 T CB 1.839 70.571 68.868 -0.226 0.000 1.135 107 T HN 0.626 nan 8.240 nan 0.000 0.532 108 G N 0.055 108.100 108.800 -1.259 0.000 2.882 108 G HA2 0.026 3.986 3.960 0.000 0.000 0.206 108 G HA3 0.026 3.986 3.960 0.000 0.000 0.206 108 G C 0.548 174.942 174.900 -0.844 0.000 1.155 108 G CA -0.211 43.883 45.100 -1.677 0.000 0.800 108 G HN 0.786 nan 8.290 nan 0.000 0.524 109 N N -0.006 118.379 118.700 -0.526 0.000 2.238 109 N HA 0.336 5.076 4.740 0.000 0.000 0.222 109 N C 1.138 176.515 175.510 -0.221 0.000 1.133 109 N CA 0.407 53.278 53.050 -0.299 0.000 0.854 109 N CB 0.757 39.120 38.487 -0.207 0.000 1.041 109 N HN 0.178 nan 8.380 nan 0.000 0.510 110 G N 0.802 109.451 108.800 -0.252 0.000 2.289 110 G HA2 -0.249 3.711 3.960 0.000 0.000 0.280 110 G HA3 -0.249 3.711 3.960 0.000 0.000 0.280 110 G C -0.995 173.856 174.900 -0.082 0.000 1.089 110 G CA -0.226 44.806 45.100 -0.113 0.000 0.939 110 G HN 0.353 nan 8.290 nan 0.000 0.499 111 D N -0.969 119.369 120.400 -0.104 0.000 2.502 111 D HA 0.556 5.196 4.640 0.000 0.000 0.249 111 D C -0.064 176.217 176.300 -0.031 0.000 1.092 111 D CA -0.251 53.710 54.000 -0.065 0.000 0.839 111 D CB 1.989 42.740 40.800 -0.082 0.000 1.264 111 D HN 0.128 nan 8.370 nan 0.000 0.511 112 V N 3.687 123.596 119.914 -0.009 0.000 2.266 112 V HA 0.289 4.409 4.120 0.000 0.000 0.271 112 V C -0.269 175.826 176.094 0.002 0.000 1.032 112 V CA -0.750 61.554 62.300 0.006 0.000 0.806 112 V CB 1.173 33.010 31.823 0.023 0.000 1.052 112 V HN 0.320 nan 8.190 nan 0.000 0.449 113 V N 4.365 124.276 119.914 -0.004 0.000 2.407 113 V HA 0.372 4.492 4.120 0.000 0.000 0.278 113 V C 0.198 176.292 176.094 0.001 0.000 1.037 113 V CA -0.360 61.938 62.300 -0.004 0.000 0.900 113 V CB 1.560 33.376 31.823 -0.012 0.000 0.983 113 V HN 0.923 nan 8.190 nan 0.000 0.459 114 Q N 6.806 126.608 119.800 0.003 0.000 2.626 114 Q HA 0.337 4.677 4.340 0.000 0.000 0.239 114 Q C -2.095 173.907 176.000 0.004 0.000 1.101 114 Q CA -1.666 54.141 55.803 0.005 0.000 0.918 114 Q CB 0.989 29.732 28.738 0.009 0.000 1.151 114 Q HN 0.656 nan 8.270 nan 0.000 0.531 115 P HA -0.145 nan 4.420 nan 0.000 0.272 115 P C 0.346 177.648 177.300 0.005 0.000 1.225 115 P CA 0.126 63.227 63.100 0.001 0.000 0.800 115 P CB 0.982 32.682 31.700 -0.001 0.000 0.894 116 E N 0.794 120.996 120.200 0.004 0.000 2.020 116 E HA -0.223 4.127 4.350 0.000 0.000 0.229 116 E C 1.182 177.788 176.600 0.010 0.000 1.022 116 E CA 1.898 58.302 56.400 0.007 0.000 0.903 116 E CB -0.525 29.178 29.700 0.006 0.000 0.812 116 E HN 0.510 nan 8.360 nan 0.000 0.529 117 N N 1.222 119.929 118.700 0.012 0.000 2.389 117 N HA 0.007 4.747 4.740 0.000 0.000 0.237 117 N C -0.811 174.712 175.510 0.022 0.000 1.148 117 N CA 0.418 53.478 53.050 0.018 0.000 0.854 117 N CB 0.636 39.134 38.487 0.018 0.000 1.115 117 N HN 0.171 nan 8.380 nan 0.000 0.492 118 D N 0.282 120.693 120.400 0.018 0.000 3.076 118 D HA -0.161 4.479 4.640 0.000 0.000 0.218 118 D C -0.476 175.836 176.300 0.020 0.000 1.156 118 D CA 0.472 54.484 54.000 0.020 0.000 0.921 118 D CB -1.156 39.662 40.800 0.030 0.000 1.113 118 D HN 0.274 nan 8.370 nan 0.000 0.418 119 L N 1.164 122.395 121.223 0.014 0.000 2.312 119 L HA 0.404 4.744 4.340 0.000 0.000 0.287 119 L C -0.146 176.726 176.870 0.004 0.000 1.091 119 L CA -0.067 54.779 54.840 0.010 0.000 0.846 119 L CB 0.132 42.196 42.059 0.008 0.000 1.219 119 L HN 0.056 nan 8.230 nan 0.000 0.439 120 I N 4.809 125.381 120.570 0.003 0.000 2.428 120 I HA 0.585 4.755 4.170 0.000 0.000 0.296 120 I C 0.346 176.458 176.117 -0.008 0.000 0.985 120 I CA -0.393 60.907 61.300 -0.000 0.000 1.260 120 I CB 1.592 39.596 38.000 0.006 0.000 1.389 120 I HN 0.751 nan 8.210 nan 0.000 0.484 121 A N 7.719 130.529 122.820 -0.016 0.000 3.399 121 A HA 0.402 4.722 4.320 0.000 0.000 0.262 121 A C -0.310 177.252 177.584 -0.037 0.000 1.145 121 A CA -0.496 51.525 52.037 -0.027 0.000 0.916 121 A CB -0.095 18.885 19.000 -0.033 0.000 1.360 121 A HN 0.680 nan 8.150 nan 0.000 0.628 122 I N -0.972 119.584 120.570 -0.024 0.000 3.156 122 I HA 0.864 5.034 4.170 0.000 0.000 0.306 122 I C 0.631 176.732 176.117 -0.027 0.000 1.048 122 I CA 0.255 61.542 61.300 -0.022 0.000 1.207 122 I CB 1.215 39.217 38.000 0.003 0.000 1.456 122 I HN 1.305 nan 8.210 nan 0.000 0.616 123 G N 2.033 110.819 108.800 -0.023 0.000 2.699 123 G HA2 -0.197 3.763 3.960 0.000 0.000 0.686 123 G HA3 -0.197 3.763 3.960 0.000 0.000 0.686 123 G C 0.335 175.219 174.900 -0.027 0.000 1.301 123 G CA 0.042 45.133 45.100 -0.017 0.000 0.816 123 G HN 1.476 nan 8.290 nan 0.000 0.595 124 S N -0.692 115.015 115.700 0.012 0.000 2.402 124 S HA 0.044 4.514 4.470 0.000 0.000 0.233 124 S C 2.276 176.891 174.600 0.024 0.000 1.030 124 S CA 2.152 60.383 58.200 0.052 0.000 1.003 124 S CB -0.239 63.064 63.200 0.173 0.000 0.813 124 S HN 2.255 nan 8.310 nan 0.000 0.477 125 G N -0.161 108.662 108.800 0.038 0.000 3.088 125 G HA2 0.432 4.392 3.960 0.000 0.000 0.217 125 G HA3 0.432 4.392 3.960 0.000 0.000 0.217 125 G C 1.186 175.995 174.900 -0.152 0.000 1.159 125 G CA 0.231 45.359 45.100 0.047 0.000 0.760 125 G HN 0.611 nan 8.290 nan 0.000 0.550 126 G N 2.121 110.831 108.800 -0.151 0.000 2.574 126 G HA2 -0.237 3.723 3.960 0.000 0.000 0.220 126 G HA3 -0.237 3.723 3.960 0.000 0.000 0.220 126 G C 0.023 174.805 174.900 -0.196 0.000 1.173 126 G CA 1.337 46.355 45.100 -0.136 0.000 0.772 126 G HN 0.392 nan 8.290 nan 0.000 0.585 127 P HA -0.093 nan 4.420 nan 0.000 0.216 127 P C 1.248 178.429 177.300 -0.198 0.000 1.153 127 P CA 1.121 64.034 63.100 -0.313 0.000 0.848 127 P CB -0.129 31.319 31.700 -0.420 0.000 0.787 128 Y N -0.047 120.261 120.300 0.014 0.000 2.181 128 Y HA -0.069 4.481 4.550 -0.000 0.000 0.288 128 Y C 2.583 178.489 175.900 0.010 0.000 1.146 128 Y CA 0.527 58.635 58.100 0.013 0.000 1.164 128 Y CB -2.032 36.438 38.460 0.015 0.000 0.982 128 Y HN -0.106 nan 8.280 nan 0.000 0.515 129 A N 0.152 123.037 122.820 0.107 0.000 1.883 129 A HA -0.300 4.020 4.320 0.000 0.000 0.217 129 A C 2.300 179.902 177.584 0.031 0.000 1.186 129 A CA 1.994 54.065 52.037 0.057 0.000 0.624 129 A CB -0.944 18.067 19.000 0.019 0.000 0.822 129 A HN 0.558 nan 8.150 nan 0.000 0.444 130 Q N -0.682 119.121 119.800 0.005 0.000 2.170 130 Q HA -0.107 4.233 4.340 0.000 0.000 0.203 130 Q C 2.118 178.130 176.000 0.019 0.000 0.976 130 Q CA 1.386 57.189 55.803 0.001 0.000 0.858 130 Q CB -0.309 28.416 28.738 -0.021 0.000 0.907 130 Q HN 0.621 nan 8.270 nan 0.000 0.433 131 A N 0.422 123.267 122.820 0.041 0.000 1.930 131 A HA -0.043 4.277 4.320 0.000 0.000 0.217 131 A C 2.164 179.777 177.584 0.047 0.000 1.175 131 A CA 1.479 53.547 52.037 0.052 0.000 0.627 131 A CB -0.635 18.418 19.000 0.087 0.000 0.815 131 A HN 0.530 nan 8.150 nan 0.000 0.443 132 A N -0.285 122.567 122.820 0.053 0.000 1.898 132 A HA 0.350 4.670 4.320 0.000 0.000 0.214 132 A C 2.382 179.982 177.584 0.028 0.000 1.183 132 A CA 1.438 53.500 52.037 0.042 0.000 0.622 132 A CB -0.914 18.116 19.000 0.051 0.000 0.824 132 A HN 1.032 nan 8.150 nan 0.000 0.444 133 A N -0.798 122.036 122.820 0.022 0.000 2.178 133 A HA -0.051 4.269 4.320 0.000 0.000 0.218 133 A C 2.065 179.657 177.584 0.013 0.000 1.157 133 A CA 1.824 53.868 52.037 0.013 0.000 0.689 133 A CB -0.382 18.622 19.000 0.007 0.000 0.787 133 A HN 0.457 nan 8.150 nan 0.000 0.465 134 R N -0.691 119.819 120.500 0.016 0.000 2.103 134 R HA 0.283 4.623 4.340 0.000 0.000 0.212 134 R C 2.170 178.479 176.300 0.015 0.000 1.107 134 R CA 1.294 57.403 56.100 0.015 0.000 1.025 134 R CB -0.637 29.673 30.300 0.016 0.000 0.929 134 R HN 0.276 nan 8.270 nan 0.000 0.456 135 A N 0.456 123.287 122.820 0.018 0.000 2.024 135 A HA -0.102 4.218 4.320 0.000 0.000 0.220 135 A C 1.638 179.231 177.584 0.014 0.000 1.164 135 A CA 1.242 53.289 52.037 0.017 0.000 0.643 135 A CB -0.369 18.643 19.000 0.019 0.000 0.806 135 A HN 0.259 nan 8.150 nan 0.000 0.451 136 L N -1.812 119.419 121.223 0.014 0.000 2.130 136 L HA 0.145 4.485 4.340 0.000 0.000 0.200 136 L C 2.031 178.907 176.870 0.011 0.000 1.075 136 L CA 0.956 55.803 54.840 0.011 0.000 0.768 136 L CB -1.045 41.020 42.059 0.011 0.000 0.933 136 L HN 0.320 nan 8.230 nan 0.000 0.451 137 L N -0.307 120.923 121.223 0.011 0.000 2.549 137 L HA -0.137 4.203 4.340 0.000 0.000 0.230 137 L C 1.583 178.459 176.870 0.011 0.000 1.162 137 L CA 1.540 56.388 54.840 0.012 0.000 0.834 137 L CB -0.543 41.524 42.059 0.013 0.000 0.947 137 L HN 0.379 nan 8.230 nan 0.000 0.452 138 E N -1.942 118.264 120.200 0.011 0.000 2.641 138 E HA 0.201 4.551 4.350 0.000 0.000 0.224 138 E C 0.114 176.719 176.600 0.009 0.000 0.951 138 E CA -0.020 56.386 56.400 0.010 0.000 1.102 138 E CB 0.451 30.157 29.700 0.010 0.000 1.091 138 E HN 0.366 nan 8.360 nan 0.000 0.507 139 N N 0.763 119.468 118.700 0.009 0.000 2.286 139 N HA 0.037 4.777 4.740 0.000 0.000 0.245 139 N C -0.675 174.839 175.510 0.007 0.000 1.363 139 N CA 0.315 53.369 53.050 0.007 0.000 0.822 139 N CB 1.661 40.153 38.487 0.008 0.000 1.345 139 N HN 0.100 nan 8.380 nan 0.000 0.494 140 T N -2.847 111.711 114.554 0.007 0.000 2.786 140 T HA 0.323 4.673 4.350 0.000 0.000 0.316 140 T C -0.515 174.188 174.700 0.006 0.000 1.503 140 T CA -0.515 61.589 62.100 0.006 0.000 1.019 140 T CB 2.234 71.106 68.868 0.006 0.000 1.415 140 T HN -0.246 nan 8.240 nan 0.000 0.496 141 E N 0.979 121.183 120.200 0.005 0.000 2.451 141 E HA 0.276 4.626 4.350 0.000 0.000 0.194 141 E C 0.369 176.973 176.600 0.007 0.000 1.027 141 E CA -0.232 56.171 56.400 0.006 0.000 0.914 141 E CB 0.094 29.797 29.700 0.004 0.000 1.054 141 E HN 0.573 nan 8.360 nan 0.000 0.461 142 L N 2.088 123.315 121.223 0.006 0.000 2.514 142 L HA -0.033 4.307 4.340 0.000 0.000 0.280 142 L C 1.244 178.120 176.870 0.010 0.000 1.223 142 L CA 0.088 54.931 54.840 0.005 0.000 0.864 142 L CB 0.064 42.125 42.059 0.003 0.000 1.118 142 L HN 0.048 nan 8.230 nan 0.000 0.494 143 S N 1.910 117.615 115.700 0.009 0.000 2.617 143 S HA 0.297 4.767 4.470 0.000 0.000 0.259 143 S C 1.177 175.785 174.600 0.014 0.000 1.301 143 S CA -0.249 57.965 58.200 0.023 0.000 0.984 143 S CB 1.305 64.516 63.200 0.019 0.000 0.954 143 S HN 0.694 nan 8.310 nan 0.000 0.572 144 A N 1.115 123.954 122.820 0.031 0.000 1.892 144 A HA -0.183 4.137 4.320 0.000 0.000 0.218 144 A C 2.295 179.872 177.584 -0.012 0.000 1.188 144 A CA 1.959 54.009 52.037 0.022 0.000 0.631 144 A CB -1.045 17.989 19.000 0.055 0.000 0.822 144 A HN 0.948 nan 8.150 nan 0.000 0.447 145 R N -0.011 120.465 120.500 -0.040 0.000 2.096 145 R HA -0.173 4.167 4.340 0.000 0.000 0.235 145 R C 1.911 178.180 176.300 -0.051 0.000 1.127 145 R CA 1.848 57.911 56.100 -0.062 0.000 0.968 145 R CB -0.309 29.933 30.300 -0.097 0.000 0.861 145 R HN 0.705 nan 8.270 nan 0.000 0.440 146 E N 0.232 120.410 120.200 -0.037 0.000 2.107 146 E HA -0.144 4.206 4.350 0.000 0.000 0.191 146 E C 2.074 178.662 176.600 -0.021 0.000 0.982 146 E CA 1.220 57.605 56.400 -0.026 0.000 0.809 146 E CB -0.054 29.636 29.700 -0.016 0.000 0.756 146 E HN 0.423 nan 8.360 nan 0.000 0.459 147 I N 1.380 121.940 120.570 -0.017 0.000 2.163 147 I HA -0.255 3.915 4.170 0.000 0.000 0.240 147 I C 2.628 178.729 176.117 -0.026 0.000 1.081 147 I CA 0.918 62.211 61.300 -0.012 0.000 1.353 147 I CB -0.367 37.631 38.000 -0.003 0.000 1.054 147 I HN 0.081 nan 8.210 nan 0.000 0.407 148 A N 0.453 123.248 122.820 -0.041 0.000 1.892 148 A HA -0.249 4.071 4.320 0.000 0.000 0.218 148 A C 2.252 179.766 177.584 -0.115 0.000 1.188 148 A CA 1.808 53.804 52.037 -0.069 0.000 0.631 148 A CB -0.587 18.369 19.000 -0.074 0.000 0.822 148 A HN 0.419 nan 8.150 nan 0.000 0.447 149 E N -0.162 119.970 120.200 -0.112 0.000 2.017 149 E HA -0.187 4.163 4.350 0.000 0.000 0.193 149 E C 2.099 178.672 176.600 -0.046 0.000 0.997 149 E CA 1.490 57.809 56.400 -0.134 0.000 0.804 149 E CB -0.309 29.357 29.700 -0.057 0.000 0.757 149 E HN 0.643 nan 8.360 nan 0.000 0.448 150 K N 0.582 120.979 120.400 -0.006 0.000 2.147 150 K HA -0.105 4.215 4.320 0.000 0.000 0.205 150 K C 2.114 178.734 176.600 0.033 0.000 1.049 150 K CA 1.079 57.383 56.287 0.028 0.000 0.936 150 K CB -0.104 32.408 32.500 0.019 0.000 0.722 150 K HN 0.049 nan 8.250 nan 0.000 0.446 151 A N 1.464 124.290 122.820 0.009 0.000 1.855 151 A HA -0.113 4.207 4.320 0.000 0.000 0.215 151 A C 2.079 179.679 177.584 0.026 0.000 1.191 151 A CA 0.961 53.009 52.037 0.018 0.000 0.613 151 A CB -0.644 18.357 19.000 0.002 0.000 0.829 151 A HN 0.258 nan 8.150 nan 0.000 0.442 152 L N -0.597 120.610 121.223 -0.026 0.000 2.187 152 L HA -0.205 4.135 4.340 0.000 0.000 0.213 152 L C 1.621 178.544 176.870 0.088 0.000 1.100 152 L CA 1.770 56.587 54.840 -0.038 0.000 0.765 152 L CB -0.362 41.547 42.059 -0.251 0.000 0.904 152 L HN 0.341 nan 8.230 nan 0.000 0.437 153 D N -0.171 120.323 120.400 0.156 0.000 2.149 153 D HA -0.115 4.525 4.640 0.000 0.000 0.201 153 D C 2.213 178.648 176.300 0.226 0.000 0.972 153 D CA 1.061 55.241 54.000 0.299 0.000 0.835 153 D CB 0.056 41.027 40.800 0.285 0.000 0.966 153 D HN 0.358 nan 8.370 nan 0.000 0.476 154 I N 0.885 121.537 120.570 0.137 0.000 2.252 154 I HA -0.232 3.938 4.170 0.000 0.000 0.245 154 I C 2.409 178.589 176.117 0.105 0.000 1.102 154 I CA 0.820 62.184 61.300 0.108 0.000 1.385 154 I CB -0.187 37.860 38.000 0.079 0.000 1.064 154 I HN -0.076 nan 8.210 nan 0.000 0.414 155 A N 1.116 124.005 122.820 0.116 0.000 1.851 155 A HA -0.199 4.121 4.320 0.000 0.000 0.216 155 A C 2.430 180.066 177.584 0.086 0.000 1.195 155 A CA 2.120 54.247 52.037 0.150 0.000 0.622 155 A CB -1.608 17.465 19.000 0.122 0.000 0.831 155 A HN 0.456 nan 8.150 nan 0.000 0.444 156 G N -0.964 107.833 108.800 -0.005 0.000 2.501 156 G HA2 -0.169 3.791 3.960 0.000 0.000 0.220 156 G HA3 -0.169 3.791 3.960 0.000 0.000 0.220 156 G C 0.937 175.810 174.900 -0.045 0.000 1.114 156 G CA 1.197 46.180 45.100 -0.195 0.000 0.757 156 G HN 0.515 nan 8.290 nan 0.000 0.559 157 D N -0.264 120.204 120.400 0.112 0.000 2.346 157 D HA 0.125 4.765 4.640 0.000 0.000 0.206 157 D C 2.295 178.597 176.300 0.003 0.000 1.001 157 D CA 0.099 54.176 54.000 0.128 0.000 0.871 157 D CB 0.472 41.355 40.800 0.138 0.000 0.943 157 D HN 0.399 nan 8.370 nan 0.000 0.518 158 I N -0.071 120.464 120.570 -0.058 0.000 2.899 158 I HA 0.002 4.172 4.170 0.000 0.000 0.257 158 I C 1.128 177.127 176.117 -0.197 0.000 1.115 158 I CA 0.047 61.223 61.300 -0.205 0.000 1.451 158 I CB 0.452 38.194 38.000 -0.429 0.000 1.251 158 I HN -0.073 nan 8.210 nan 0.000 0.456 159 C N 2.265 121.522 119.300 -0.071 0.000 2.627 159 C HA 0.138 4.598 4.460 0.000 0.000 0.404 159 C C 1.830 176.790 174.990 -0.049 0.000 1.340 159 C CA -0.518 58.527 59.018 0.045 0.000 1.758 159 C CB -0.482 27.405 27.740 0.244 0.000 2.501 159 C HN 0.349 nan 8.230 nan 0.000 0.588 160 I N 4.960 125.423 120.570 -0.178 0.000 2.916 160 I HA -0.028 4.142 4.170 0.000 0.000 0.267 160 I C 0.835 176.702 176.117 -0.416 0.000 1.263 160 I CA 1.432 62.525 61.300 -0.345 0.000 1.471 160 I CB -0.313 37.382 38.000 -0.509 0.000 1.089 160 I HN 0.794 nan 8.210 nan 0.000 0.468 161 Y N -1.256 119.068 120.300 0.040 0.000 2.531 161 Y HA 0.343 4.893 4.550 -0.000 0.000 0.249 161 Y C 0.657 176.569 175.900 0.021 0.000 1.168 161 Y CA -0.528 57.591 58.100 0.031 0.000 1.226 161 Y CB -0.028 38.454 38.460 0.036 0.000 1.177 161 Y HN -0.159 nan 8.280 nan 0.000 0.527 162 T N 1.620 116.237 114.554 0.104 0.000 2.861 162 T HA 0.393 4.743 4.350 0.000 0.000 0.287 162 T C -0.373 174.294 174.700 -0.056 0.000 1.003 162 T CA -0.849 61.278 62.100 0.045 0.000 0.977 162 T CB 1.532 70.428 68.868 0.047 0.000 0.996 162 T HN 0.260 nan 8.240 nan 0.000 0.448 163 N N 0.347 119.003 118.700 -0.074 0.000 2.906 163 N HA 0.348 5.088 4.740 0.000 0.000 0.327 163 N C -0.260 175.048 175.510 -0.337 0.000 1.344 163 N CA -0.800 52.154 53.050 -0.160 0.000 0.823 163 N CB 0.230 38.727 38.487 0.016 0.000 1.351 163 N HN 0.535 nan 8.380 nan 0.000 0.604 164 H N -2.074 116.997 119.070 0.003 0.000 2.520 164 H HA 0.303 4.859 4.556 0.000 0.000 0.284 164 H C -0.933 174.168 175.328 -0.380 0.000 1.037 164 H CA -0.591 55.343 56.048 -0.191 0.000 1.168 164 H CB -0.396 29.274 29.762 -0.153 0.000 1.497 164 H HN 0.399 nan 8.280 nan 0.000 0.547 165 F N 2.631 122.476 119.950 -0.175 0.000 2.427 165 F HA 0.263 4.790 4.527 0.000 0.000 0.352 165 F C -0.229 175.522 175.800 -0.082 0.000 1.100 165 F CA -0.496 57.427 58.000 -0.129 0.000 1.191 165 F CB 0.358 39.337 39.000 -0.034 0.000 1.128 165 F HN 0.145 nan 8.300 nan 0.000 0.533 166 H N 2.798 121.471 119.070 -0.663 0.000 2.771 166 H HA 0.561 5.117 4.556 0.000 0.000 0.367 166 H C -0.779 174.219 175.328 -0.550 0.000 1.172 166 H CA -1.256 54.550 56.048 -0.404 0.000 1.186 166 H CB 1.979 31.608 29.762 -0.221 0.000 1.790 166 H HN 0.518 nan 8.280 nan 0.000 0.556 167 T N 2.100 116.597 114.554 -0.095 0.000 3.032 167 T HA 0.540 4.890 4.350 0.000 0.000 0.312 167 T C -0.172 174.496 174.700 -0.052 0.000 1.078 167 T CA -0.506 61.550 62.100 -0.072 0.000 1.028 167 T CB 1.055 69.944 68.868 0.034 0.000 1.091 167 T HN 0.328 nan 8.240 nan 0.000 0.457 168 I N 1.953 122.490 120.570 -0.054 0.000 2.892 168 I HA 0.635 4.805 4.170 0.000 0.000 0.306 168 I C -0.734 175.361 176.117 -0.037 0.000 1.078 168 I CA -1.068 60.199 61.300 -0.057 0.000 1.032 168 I CB 2.370 40.327 38.000 -0.072 0.000 1.229 168 I HN 0.364 nan 8.210 nan 0.000 0.435 169 E N 3.153 123.334 120.200 -0.032 0.000 2.317 169 E HA 0.289 4.639 4.350 0.000 0.000 0.270 169 E C -1.354 175.239 176.600 -0.011 0.000 0.899 169 E CA -0.421 55.968 56.400 -0.018 0.000 0.814 169 E CB 2.582 32.275 29.700 -0.012 0.000 1.296 169 E HN 0.576 nan 8.360 nan 0.000 0.404 170 E N 2.261 122.452 120.200 -0.015 0.000 2.250 170 E HA 0.622 4.972 4.350 0.000 0.000 0.265 170 E C -1.172 175.449 176.600 0.035 0.000 1.033 170 E CA -0.814 55.582 56.400 -0.008 0.000 0.888 170 E CB 1.103 30.764 29.700 -0.065 0.000 1.151 170 E HN 0.207 nan 8.360 nan 0.000 0.412 171 L N 1.920 123.197 121.223 0.089 0.000 2.541 171 L HA 0.355 4.695 4.340 0.000 0.000 0.266 171 L C -1.593 175.418 176.870 0.234 0.000 0.966 171 L CA -0.016 54.913 54.840 0.149 0.000 0.871 171 L CB 1.931 44.092 42.059 0.170 0.000 1.232 171 L HN 0.399 nan 8.230 nan 0.000 0.408 172 S N 3.675 119.496 115.700 0.202 0.000 2.442 172 S HA 0.456 4.926 4.470 0.000 0.000 0.297 172 S C -0.153 174.526 174.600 0.131 0.000 1.131 172 S CA -0.303 58.020 58.200 0.205 0.000 1.092 172 S CB 0.744 64.089 63.200 0.242 0.000 0.998 172 S HN 0.678 nan 8.310 nan 0.000 0.478 173 Y N 1.249 121.559 120.300 0.017 0.000 2.731 173 Y HA 0.589 5.139 4.550 0.000 0.000 0.269 173 Y C 0.100 175.972 175.900 -0.047 0.000 1.156 173 Y CA -0.798 57.295 58.100 -0.011 0.000 1.191 173 Y CB -0.426 38.032 38.460 -0.002 0.000 1.382 173 Y HN 0.406 nan 8.280 nan 0.000 0.477 174 K N 0.000 120.116 120.400 -0.473 0.000 2.780 174 K HA 0.000 4.320 4.320 0.000 0.000 0.191 174 K CA 0.000 56.135 56.287 -0.253 0.000 0.838 174 K CB 0.000 32.394 32.500 -0.177 0.000 1.064 174 K HN 0.000 nan 8.250 nan 0.000 0.543