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 1hfz_1_D DATA FIRST_RESID 1 DATA SEQUENCE EQLTKcEVFR ELKDLKGYGG VSLPEWVcTT FHTSGYDTQA IVQNNDSTEY DATA SEQUENCE GLFQINNKIW cKDDQNPHSS NIcNIScDKF LDDDLTDDIV cVKKILDKVG DATA SEQUENCE INYWLAHKAL cSEKLDQWLc EKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.637 176.600 0.061 0.000 1.382 1 E CA 0.000 56.430 56.400 0.049 0.000 0.976 1 E CB 0.000 29.730 29.700 0.050 0.000 0.812 2 Q N 3.718 123.558 119.800 0.067 0.000 2.333 2 Q HA 0.511 4.851 4.340 0.000 0.000 0.267 2 Q C -0.986 175.066 176.000 0.087 0.000 1.012 2 Q CA -0.654 55.208 55.803 0.099 0.000 0.824 2 Q CB 1.158 29.962 28.738 0.110 0.000 1.290 2 Q HN 0.406 nan 8.270 nan 0.000 0.449 3 L N 1.132 122.408 121.223 0.089 0.000 2.985 3 L HA 0.614 4.954 4.340 0.000 0.000 0.201 3 L C 0.495 177.348 176.870 -0.028 0.000 1.291 3 L CA -0.340 54.498 54.840 -0.005 0.000 1.141 3 L CB 0.717 42.720 42.059 -0.093 0.000 2.131 3 L HN 0.819 nan 8.230 nan 0.000 0.538 4 T N -4.391 110.059 114.554 -0.173 0.000 2.896 4 T HA 0.342 4.692 4.350 0.000 0.000 0.297 4 T C 0.414 174.887 174.700 -0.378 0.000 1.108 4 T CA -0.767 61.236 62.100 -0.162 0.000 1.004 4 T CB 1.742 70.573 68.868 -0.062 0.000 1.159 4 T HN 0.500 nan 8.240 nan 0.000 0.499 5 K N 0.060 120.322 120.400 -0.229 0.000 2.015 5 K HA -0.174 4.146 4.320 0.000 0.000 0.220 5 K C 1.823 178.391 176.600 -0.054 0.000 1.055 5 K CA 2.414 58.635 56.287 -0.111 0.000 0.951 5 K CB -0.791 31.770 32.500 0.101 0.000 0.725 5 K HN 0.724 nan 8.250 nan 0.000 0.449 6 c N 1.214 119.785 118.600 -0.049 0.000 2.466 6 c HA 0.018 4.588 4.570 0.000 0.000 0.283 6 c C 1.960 176.064 174.090 0.023 0.000 1.472 6 c CA 0.335 56.647 56.329 -0.027 0.000 1.765 6 c CB -1.183 41.272 42.510 -0.092 0.000 1.724 6 c HN 0.536 nan 8.230 nan 0.000 0.560 7 E N 0.097 120.274 120.200 -0.038 0.000 2.075 7 E HA -0.072 4.278 4.350 0.000 0.000 0.190 7 E C 2.112 178.696 176.600 -0.028 0.000 0.969 7 E CA 0.720 57.100 56.400 -0.033 0.000 0.815 7 E CB -0.053 29.603 29.700 -0.074 0.000 0.776 7 E HN 0.417 nan 8.360 nan 0.000 0.457 8 V N 1.332 121.180 119.914 -0.110 0.000 2.594 8 V HA -0.224 3.896 4.120 0.000 0.000 0.253 8 V C 1.913 178.025 176.094 0.030 0.000 1.069 8 V CA 1.431 63.672 62.300 -0.098 0.000 1.082 8 V CB -0.471 31.199 31.823 -0.255 0.000 0.680 8 V HN 0.209 nan 8.190 nan 0.000 0.469 9 F N 1.332 121.256 119.950 -0.043 0.000 2.146 9 F HA -0.130 4.397 4.527 0.000 0.000 0.298 9 F C 2.585 178.383 175.800 -0.003 0.000 1.096 9 F CA 2.040 60.047 58.000 0.012 0.000 1.275 9 F CB -0.077 38.943 39.000 0.033 0.000 1.008 9 F HN 0.002 nan 8.300 nan 0.000 0.480 10 R N 0.125 120.749 120.500 0.206 0.000 2.153 10 R HA -0.069 4.271 4.340 0.000 0.000 0.218 10 R C 1.778 178.081 176.300 0.006 0.000 1.072 10 R CA 1.328 57.491 56.100 0.104 0.000 0.990 10 R CB -0.242 30.117 30.300 0.098 0.000 0.889 10 R HN 0.132 nan 8.270 nan 0.000 0.452 11 E N 0.465 120.658 120.200 -0.011 0.000 2.230 11 E HA -0.020 4.330 4.350 0.000 0.000 0.192 11 E C 1.341 177.896 176.600 -0.075 0.000 0.987 11 E CA 0.628 57.007 56.400 -0.036 0.000 0.841 11 E CB 0.230 29.914 29.700 -0.026 0.000 0.783 11 E HN 0.412 nan 8.360 nan 0.000 0.481 12 L N 0.872 122.027 121.223 -0.114 0.000 2.629 12 L HA 0.159 4.499 4.340 0.000 0.000 0.230 12 L C 2.087 178.813 176.870 -0.241 0.000 1.151 12 L CA -0.026 54.700 54.840 -0.191 0.000 0.924 12 L CB -0.125 41.806 42.059 -0.213 0.000 1.137 12 L HN 0.014 nan 8.230 nan 0.000 0.457 13 K N 0.842 121.129 120.400 -0.188 0.000 2.189 13 K HA -0.258 4.063 4.320 0.000 0.000 0.207 13 K C 1.195 177.702 176.600 -0.156 0.000 1.046 13 K CA 1.856 58.040 56.287 -0.172 0.000 0.928 13 K CB 0.173 32.609 32.500 -0.107 0.000 0.720 13 K HN 0.289 nan 8.250 nan 0.000 0.458 14 D N 0.372 120.664 120.400 -0.180 0.000 2.144 14 D HA -0.115 4.526 4.640 0.000 0.000 0.200 14 D C 1.515 177.688 176.300 -0.213 0.000 0.978 14 D CA 0.648 54.536 54.000 -0.187 0.000 0.833 14 D CB 0.015 40.680 40.800 -0.225 0.000 0.961 14 D HN 0.152 nan 8.370 nan 0.000 0.470 15 L N 0.734 121.765 121.223 -0.321 0.000 2.633 15 L HA -0.009 4.331 4.340 0.000 0.000 0.235 15 L C 1.013 177.890 176.870 0.011 0.000 1.163 15 L CA 0.527 55.166 54.840 -0.336 0.000 0.859 15 L CB -1.389 40.027 42.059 -1.071 0.000 0.973 15 L HN -0.010 nan 8.230 nan 0.000 0.451 16 K N 0.383 120.776 120.400 -0.012 0.000 2.419 16 K HA 0.191 4.512 4.320 0.000 0.000 0.282 16 K C 1.368 178.041 176.600 0.121 0.000 1.056 16 K CA 0.806 57.130 56.287 0.062 0.000 1.035 16 K CB 0.197 32.690 32.500 -0.012 0.000 0.921 16 K HN 0.311 nan 8.250 nan 0.000 0.472 17 G N 3.851 112.742 108.800 0.152 0.000 2.435 17 G HA2 -0.370 3.590 3.960 0.000 0.000 0.245 17 G HA3 -0.370 3.590 3.960 0.000 0.000 0.245 17 G C 0.003 174.991 174.900 0.147 0.000 1.073 17 G CA 0.493 45.667 45.100 0.123 0.000 0.638 17 G HN 0.758 nan 8.290 nan 0.000 0.521 18 Y N 2.266 122.608 120.300 0.069 0.000 2.804 18 Y HA 0.301 4.851 4.550 -0.000 0.000 0.338 18 Y C 1.595 177.551 175.900 0.093 0.000 1.252 18 Y CA 1.656 59.791 58.100 0.059 0.000 1.576 18 Y CB 0.070 38.547 38.460 0.028 0.000 1.223 18 Y HN 1.480 nan 8.280 nan 0.000 0.536 19 G N 3.280 111.981 108.800 -0.164 0.000 2.143 19 G HA2 -0.146 3.814 3.960 0.000 0.000 0.249 19 G HA3 -0.146 3.814 3.960 0.000 0.000 0.249 19 G C 1.005 175.886 174.900 -0.032 0.000 0.981 19 G CA 0.561 45.609 45.100 -0.086 0.000 0.665 19 G HN 2.007 nan 8.290 nan 0.000 0.528 20 G N -2.455 106.338 108.800 -0.011 0.000 2.205 20 G HA2 -0.062 3.898 3.960 0.000 0.000 0.261 20 G HA3 -0.062 3.898 3.960 0.000 0.000 0.261 20 G C 0.530 175.429 174.900 -0.002 0.000 0.980 20 G CA 0.674 45.771 45.100 -0.005 0.000 0.632 20 G HN 1.765 nan 8.290 nan 0.000 0.533 21 V N 2.519 122.426 119.914 -0.012 0.000 2.455 21 V HA 0.557 4.677 4.120 0.000 0.000 0.273 21 V C 1.128 177.241 176.094 0.031 0.000 1.045 21 V CA 0.021 62.246 62.300 -0.125 0.000 0.976 21 V CB 1.099 32.609 31.823 -0.522 0.000 0.993 21 V HN 0.893 nan 8.190 nan 0.000 0.475 22 S N 4.857 120.569 115.700 0.021 0.000 2.645 22 S HA 0.453 4.923 4.470 0.000 0.000 0.266 22 S C 1.021 175.711 174.600 0.149 0.000 1.258 22 S CA -0.688 57.567 58.200 0.093 0.000 0.990 22 S CB 1.026 64.272 63.200 0.076 0.000 0.967 22 S HN 0.518 nan 8.310 nan 0.000 0.556 23 L N 0.799 122.087 121.223 0.108 0.000 2.046 23 L HA -0.003 4.337 4.340 0.000 0.000 0.208 23 L C -0.728 176.223 176.870 0.135 0.000 1.077 23 L CA 1.351 56.200 54.840 0.014 0.000 0.747 23 L CB -1.414 40.424 42.059 -0.369 0.000 0.896 23 L HN 0.548 nan 8.230 nan 0.000 0.432 24 P HA -0.160 nan 4.420 nan 0.000 0.218 24 P C 1.105 178.454 177.300 0.083 0.000 1.149 24 P CA 1.221 64.497 63.100 0.294 0.000 0.817 24 P CB 0.062 31.938 31.700 0.294 0.000 0.785 25 E N -2.288 117.925 120.200 0.022 0.000 2.274 25 E HA -0.137 4.213 4.350 0.000 0.000 0.194 25 E C 1.704 178.222 176.600 -0.135 0.000 0.996 25 E CA 0.717 57.062 56.400 -0.090 0.000 0.840 25 E CB -0.360 29.339 29.700 -0.001 0.000 0.772 25 E HN 0.398 nan 8.360 nan 0.000 0.491 26 W N 0.127 121.397 121.300 -0.049 0.000 2.453 26 W HA -0.098 4.562 4.660 0.000 0.000 0.289 26 W C 2.112 178.573 176.519 -0.097 0.000 1.215 26 W CA 0.278 57.563 57.345 -0.101 0.000 1.297 26 W CB 0.154 29.552 29.460 -0.103 0.000 1.113 26 W HN -0.124 nan 8.180 nan 0.000 0.551 27 V N -0.787 119.254 119.914 0.211 0.000 2.548 27 V HA -0.304 3.816 4.120 0.000 0.000 0.249 27 V C 1.964 178.032 176.094 -0.044 0.000 1.055 27 V CA 1.577 64.019 62.300 0.235 0.000 1.065 27 V CB -0.836 31.239 31.823 0.421 0.000 0.681 27 V HN 0.417 nan 8.190 nan 0.000 0.462 28 c N -0.238 118.051 118.600 -0.519 0.000 2.500 28 c HA -0.109 4.461 4.570 0.000 0.000 0.279 28 c C 3.013 176.864 174.090 -0.398 0.000 1.288 28 c CA 1.621 57.240 56.329 -1.183 0.000 1.710 28 c CB -0.868 40.784 42.510 -1.429 0.000 2.052 28 c HN 0.584 nan 8.230 nan 0.000 0.488 29 T N 1.165 115.600 114.554 -0.199 0.000 2.607 29 T HA -0.205 4.145 4.350 0.000 0.000 0.267 29 T C 1.843 176.520 174.700 -0.039 0.000 1.049 29 T CA 2.909 64.974 62.100 -0.058 0.000 1.162 29 T CB -0.867 67.922 68.868 -0.130 0.000 0.863 29 T HN 0.861 nan 8.240 nan 0.000 0.424 30 T N 0.519 115.046 114.554 -0.044 0.000 2.881 30 T HA -0.113 4.237 4.350 0.000 0.000 0.270 30 T C 1.713 176.266 174.700 -0.245 0.000 1.068 30 T CA 1.004 63.045 62.100 -0.099 0.000 1.131 30 T CB -0.775 68.035 68.868 -0.096 0.000 0.871 30 T HN 0.328 nan 8.240 nan 0.000 0.479 31 F N 2.540 122.208 119.950 -0.470 0.000 2.134 31 F HA -0.096 4.431 4.527 -0.000 0.000 0.299 31 F C 2.340 177.806 175.800 -0.557 0.000 1.097 31 F CA 1.272 58.792 58.000 -0.799 0.000 1.264 31 F CB -0.441 38.137 39.000 -0.704 0.000 1.001 31 F HN 0.249 nan 8.300 nan 0.000 0.479 32 H N -0.976 117.894 119.070 -0.334 0.000 2.547 32 H HA 0.101 4.657 4.556 0.000 0.000 0.266 32 H C 1.701 176.900 175.328 -0.216 0.000 0.988 32 H CA 1.202 57.074 56.048 -0.293 0.000 1.147 32 H CB -0.220 29.491 29.762 -0.084 0.000 1.365 32 H HN 0.313 nan 8.280 nan 0.000 0.589 33 T N -0.456 114.029 114.554 -0.115 0.000 2.980 33 T HA -0.049 4.301 4.350 0.000 0.000 0.239 33 T C 2.063 176.705 174.700 -0.096 0.000 1.011 33 T CA 1.210 63.297 62.100 -0.023 0.000 1.171 33 T CB 0.116 69.050 68.868 0.111 0.000 0.873 33 T HN 0.396 nan 8.240 nan 0.000 0.431 34 S N -0.291 115.306 115.700 -0.171 0.000 2.559 34 S HA 0.464 4.934 4.470 0.000 0.000 0.226 34 S C 1.715 176.169 174.600 -0.242 0.000 1.030 34 S CA 0.463 58.573 58.200 -0.150 0.000 0.956 34 S CB 0.439 63.596 63.200 -0.072 0.000 0.900 34 S HN 0.743 nan 8.310 nan 0.000 0.510 35 G N 0.986 109.490 108.800 -0.493 0.000 2.153 35 G HA2 -0.328 3.632 3.960 0.000 0.000 0.252 35 G HA3 -0.328 3.632 3.960 0.000 0.000 0.252 35 G C 0.365 175.115 174.900 -0.249 0.000 0.994 35 G CA 0.279 45.016 45.100 -0.605 0.000 0.698 35 G HN 0.668 nan 8.290 nan 0.000 0.521 36 Y N -2.043 118.224 120.300 -0.056 0.000 4.936 36 Y HA -0.166 4.384 4.550 0.000 0.000 0.266 36 Y C 0.889 176.781 175.900 -0.013 0.000 0.909 36 Y CA 0.322 58.419 58.100 -0.004 0.000 1.828 36 Y CB -1.973 36.536 38.460 0.081 0.000 1.283 36 Y HN 0.519 nan 8.280 nan 0.000 0.511 37 D N 1.318 121.774 120.400 0.092 0.000 2.338 37 D HA 0.208 4.848 4.640 0.000 0.000 0.255 37 D C 1.330 177.668 176.300 0.063 0.000 1.237 37 D CA 1.015 55.055 54.000 0.067 0.000 0.883 37 D CB 1.034 41.852 40.800 0.031 0.000 1.087 37 D HN 0.412 nan 8.370 nan 0.000 0.485 38 T N 1.121 115.720 114.554 0.074 0.000 2.915 38 T HA -0.153 4.197 4.350 0.000 0.000 0.269 38 T C 1.329 176.090 174.700 0.102 0.000 1.071 38 T CA 0.899 63.050 62.100 0.085 0.000 1.132 38 T CB 0.052 68.969 68.868 0.082 0.000 0.878 38 T HN 0.417 nan 8.240 nan 0.000 0.479 39 Q N 0.839 120.688 119.800 0.081 0.000 2.212 39 Q HA 0.527 4.867 4.340 0.000 0.000 0.213 39 Q C 0.279 176.311 176.000 0.054 0.000 0.874 39 Q CA -0.534 55.318 55.803 0.082 0.000 0.965 39 Q CB 0.337 29.114 28.738 0.064 0.000 1.074 39 Q HN 0.651 nan 8.270 nan 0.000 0.473 40 A N 0.997 123.843 122.820 0.044 0.000 2.351 40 A HA 0.544 4.864 4.320 0.000 0.000 0.257 40 A C -0.252 177.301 177.584 -0.051 0.000 1.087 40 A CA 0.026 52.063 52.037 -0.001 0.000 0.798 40 A CB 0.459 19.457 19.000 -0.004 0.000 1.033 40 A HN 0.386 nan 8.150 nan 0.000 0.488 41 I N 1.743 122.240 120.570 -0.123 0.000 2.586 41 I HA 0.279 4.449 4.170 0.000 0.000 0.288 41 I C -1.242 174.767 176.117 -0.181 0.000 1.147 41 I CA -0.429 60.699 61.300 -0.287 0.000 1.047 41 I CB 2.340 40.109 38.000 -0.386 0.000 1.244 41 I HN 0.320 nan 8.210 nan 0.000 0.429 42 V N 5.594 125.419 119.914 -0.149 0.000 2.444 42 V HA 0.342 4.463 4.120 0.000 0.000 0.294 42 V C -0.649 175.411 176.094 -0.057 0.000 1.022 42 V CA -0.759 61.493 62.300 -0.079 0.000 0.850 42 V CB 1.678 33.474 31.823 -0.045 0.000 0.992 42 V HN 0.641 nan 8.190 nan 0.000 0.426 43 Q N 3.972 123.746 119.800 -0.043 0.000 2.377 43 Q HA 0.432 4.772 4.340 0.000 0.000 0.249 43 Q C 0.063 176.062 176.000 -0.002 0.000 1.005 43 Q CA 0.056 55.851 55.803 -0.014 0.000 0.912 43 Q CB 0.302 29.034 28.738 -0.010 0.000 1.223 43 Q HN 0.662 nan 8.270 nan 0.000 0.459 44 N N 1.328 120.034 118.700 0.009 0.000 2.514 44 N HA 0.141 4.881 4.740 0.000 0.000 0.299 44 N C 0.337 175.855 175.510 0.013 0.000 1.292 44 N CA -0.404 52.651 53.050 0.008 0.000 0.963 44 N CB 0.435 38.928 38.487 0.010 0.000 1.124 44 N HN 0.454 nan 8.380 nan 0.000 0.580 45 N N 0.384 119.091 118.700 0.012 0.000 2.166 45 N HA -0.176 4.564 4.740 0.000 0.000 0.186 45 N C 0.522 176.043 175.510 0.019 0.000 1.019 45 N CA 1.716 54.773 53.050 0.012 0.000 0.856 45 N CB -0.057 38.435 38.487 0.008 0.000 0.993 45 N HN 0.604 nan 8.380 nan 0.000 0.426 46 D N -1.598 118.818 120.400 0.026 0.000 2.504 46 D HA 0.095 4.735 4.640 0.000 0.000 0.276 46 D C 0.205 176.536 176.300 0.053 0.000 1.073 46 D CA -0.133 53.887 54.000 0.034 0.000 0.905 46 D CB 0.036 40.854 40.800 0.030 0.000 1.350 46 D HN 0.155 nan 8.370 nan 0.000 0.496 47 S N -1.132 114.606 115.700 0.063 0.000 2.715 47 S HA 0.735 5.206 4.470 0.000 0.000 0.307 47 S C -0.528 174.132 174.600 0.100 0.000 1.119 47 S CA -0.758 57.498 58.200 0.095 0.000 0.937 47 S CB 1.712 64.981 63.200 0.115 0.000 1.150 47 S HN -0.002 nan 8.310 nan 0.000 0.521 48 T N 1.674 116.320 114.554 0.154 0.000 2.847 48 T HA 0.427 4.777 4.350 0.000 0.000 0.291 48 T C -1.010 173.829 174.700 0.231 0.000 0.998 48 T CA -0.529 61.649 62.100 0.131 0.000 0.967 48 T CB 0.934 69.880 68.868 0.130 0.000 0.954 48 T HN 0.653 nan 8.240 nan 0.000 0.441 49 E N 2.221 122.496 120.200 0.126 0.000 2.266 49 E HA 0.454 4.804 4.350 0.000 0.000 0.277 49 E C -1.030 175.639 176.600 0.115 0.000 1.018 49 E CA -0.661 55.872 56.400 0.222 0.000 0.840 49 E CB 1.211 30.998 29.700 0.144 0.000 1.082 49 E HN 0.499 nan 8.360 nan 0.000 0.395 50 Y N 0.517 120.932 120.300 0.191 0.000 2.549 50 Y HA 0.512 5.062 4.550 0.000 0.000 0.339 50 Y C 0.951 176.970 175.900 0.197 0.000 1.053 50 Y CA -0.059 58.161 58.100 0.200 0.000 1.105 50 Y CB 1.889 40.512 38.460 0.271 0.000 1.258 50 Y HN 0.789 nan 8.280 nan 0.000 0.478 51 G N 0.861 109.848 108.800 0.312 0.000 2.806 51 G HA2 -0.317 3.643 3.960 0.000 0.000 0.236 51 G HA3 -0.317 3.643 3.960 0.000 0.000 0.236 51 G C 0.577 175.568 174.900 0.152 0.000 1.387 51 G CA 0.144 45.387 45.100 0.239 0.000 0.884 51 G HN 0.938 nan 8.290 nan 0.000 0.560 52 L N -1.157 120.121 121.223 0.092 0.000 2.127 52 L HA 0.145 4.485 4.340 0.000 0.000 0.211 52 L C 2.386 179.185 176.870 -0.118 0.000 1.089 52 L CA 2.496 57.303 54.840 -0.054 0.000 0.757 52 L CB -0.245 41.714 42.059 -0.167 0.000 0.899 52 L HN 0.506 nan 8.230 nan 0.000 0.434 53 F N -0.767 119.270 119.950 0.146 0.000 2.765 53 F HA 0.137 4.664 4.527 0.001 0.000 0.302 53 F C 0.841 176.898 175.800 0.428 0.000 1.111 53 F CA -0.323 57.868 58.000 0.319 0.000 1.359 53 F CB -0.062 39.080 39.000 0.236 0.000 1.097 53 F HN 0.014 nan 8.300 nan 0.000 0.577 54 Q N 0.971 120.987 119.800 0.359 0.000 2.437 54 Q HA -0.222 4.118 4.340 0.000 0.000 0.354 54 Q C -0.380 175.799 176.000 0.300 0.000 1.402 54 Q CA 0.609 56.569 55.803 0.261 0.000 1.020 54 Q CB -1.969 26.860 28.738 0.151 0.000 1.220 54 Q HN 0.437 nan 8.270 nan 0.000 0.368 55 I N 1.920 122.674 120.570 0.306 0.000 2.529 55 I HA 0.003 4.173 4.170 0.000 0.000 0.284 55 I C 0.992 177.357 176.117 0.414 0.000 1.082 55 I CA -0.288 61.171 61.300 0.266 0.000 1.406 55 I CB 0.611 38.624 38.000 0.022 0.000 1.405 55 I HN 0.253 nan 8.210 nan 0.000 0.548 56 N N 4.185 123.202 118.700 0.528 0.000 2.498 56 N HA 0.098 4.838 4.740 0.000 0.000 0.287 56 N C -0.023 175.727 175.510 0.402 0.000 1.097 56 N CA -0.891 52.437 53.050 0.462 0.000 0.973 56 N CB 0.497 39.220 38.487 0.393 0.000 1.153 56 N HN 0.558 nan 8.380 nan 0.000 0.472 57 N N 0.613 119.490 118.700 0.295 0.000 2.421 57 N HA -0.027 4.714 4.740 0.000 0.000 0.201 57 N C 0.505 176.072 175.510 0.095 0.000 1.198 57 N CA 0.340 53.497 53.050 0.179 0.000 0.838 57 N CB 0.279 38.872 38.487 0.177 0.000 1.011 57 N HN 0.674 nan 8.380 nan 0.000 0.463 58 K N -0.414 120.034 120.400 0.081 0.000 2.276 58 K HA 0.246 4.566 4.320 0.000 0.000 0.198 58 K C 0.506 177.028 176.600 -0.129 0.000 1.052 58 K CA 0.398 56.690 56.287 0.008 0.000 0.984 58 K CB 0.352 32.876 32.500 0.040 0.000 0.836 58 K HN 0.141 nan 8.250 nan 0.000 0.490 59 I N -1.648 118.737 120.570 -0.307 0.000 4.398 59 I HA 0.019 4.189 4.170 0.000 0.000 0.310 59 I C 1.072 176.654 176.117 -0.891 0.000 1.232 59 I CA 0.394 61.262 61.300 -0.720 0.000 1.312 59 I CB -0.625 36.692 38.000 -1.139 0.000 1.347 59 I HN 0.148 nan 8.210 nan 0.000 0.454 60 W N 2.132 123.442 121.300 0.017 0.000 2.580 60 W HA 0.100 4.760 4.660 -0.000 0.000 0.287 60 W C 1.293 177.857 176.519 0.074 0.000 1.175 60 W CA 0.189 57.550 57.345 0.027 0.000 1.409 60 W CB -0.459 28.996 29.460 -0.009 0.000 1.101 60 W HN 0.137 nan 8.180 nan 0.000 0.558 61 c N 0.003 118.738 118.600 0.226 0.000 2.707 61 c HA 0.606 5.176 4.570 0.000 0.000 0.313 61 c C -0.033 174.052 174.090 -0.009 0.000 1.209 61 c CA -1.689 54.707 56.329 0.112 0.000 1.635 61 c CB 1.458 44.066 42.510 0.163 0.000 2.206 61 c HN 0.051 nan 8.230 nan 0.000 0.485 62 K N 1.949 122.302 120.400 -0.079 0.000 2.349 62 K HA 0.335 4.655 4.320 0.000 0.000 0.288 62 K C -0.939 175.585 176.600 -0.125 0.000 1.058 62 K CA 0.811 57.037 56.287 -0.102 0.000 0.953 62 K CB 0.395 32.825 32.500 -0.115 0.000 0.997 62 K HN 0.976 nan 8.250 nan 0.000 0.477 63 D N 2.109 122.457 120.400 -0.086 0.000 2.601 63 D HA 0.199 4.839 4.640 0.000 0.000 0.230 63 D C -0.168 176.114 176.300 -0.030 0.000 1.106 63 D CA -0.498 53.457 54.000 -0.075 0.000 0.873 63 D CB 1.460 42.251 40.800 -0.015 0.000 1.515 63 D HN 0.333 nan 8.370 nan 0.000 0.468 64 D N 0.531 120.925 120.400 -0.009 0.000 2.392 64 D HA -0.070 4.570 4.640 0.000 0.000 0.228 64 D C 1.022 177.347 176.300 0.041 0.000 1.003 64 D CA 0.611 54.616 54.000 0.008 0.000 0.917 64 D CB 0.433 41.244 40.800 0.018 0.000 0.890 64 D HN 0.327 nan 8.370 nan 0.000 0.532 65 Q N -0.205 119.635 119.800 0.066 0.000 2.389 65 Q HA 0.076 4.416 4.340 0.000 0.000 0.201 65 Q C -0.144 175.908 176.000 0.087 0.000 0.956 65 Q CA 0.541 56.397 55.803 0.087 0.000 0.871 65 Q CB 0.603 29.417 28.738 0.127 0.000 0.990 65 Q HN 0.041 nan 8.270 nan 0.000 0.554 66 N N 1.669 120.420 118.700 0.085 0.000 2.804 66 N HA 0.276 5.017 4.740 0.000 0.000 0.251 66 N C -2.568 172.962 175.510 0.032 0.000 1.250 66 N CA -1.242 51.873 53.050 0.108 0.000 0.820 66 N CB 1.762 40.317 38.487 0.113 0.000 1.156 66 N HN 0.117 nan 8.380 nan 0.000 0.512 67 P HA 0.186 nan 4.420 nan 0.000 0.237 67 P C -0.420 176.416 177.300 -0.774 0.000 1.723 67 P CA 0.356 63.255 63.100 -0.335 0.000 0.882 67 P CB -0.232 31.270 31.700 -0.329 0.000 1.810 68 H N -2.771 116.285 119.070 -0.023 0.000 3.297 68 H HA 0.104 4.660 4.556 0.000 0.000 0.254 68 H C 0.280 175.580 175.328 -0.047 0.000 1.192 68 H CA -0.205 55.825 56.048 -0.031 0.000 1.058 68 H CB 0.192 29.940 29.762 -0.024 0.000 1.777 68 H HN 0.045 nan 8.280 nan 0.000 0.696 69 S N 0.412 116.104 115.700 -0.015 0.000 2.549 69 S HA 0.034 4.504 4.470 0.000 0.000 0.279 69 S C 1.453 176.000 174.600 -0.087 0.000 1.321 69 S CA 0.004 58.171 58.200 -0.055 0.000 1.054 69 S CB 1.519 64.683 63.200 -0.059 0.000 0.899 69 S HN 0.363 nan 8.310 nan 0.000 0.497 70 S N 1.598 117.221 115.700 -0.129 0.000 2.440 70 S HA -0.206 4.265 4.470 0.000 0.000 0.240 70 S C 0.917 175.446 174.600 -0.118 0.000 1.014 70 S CA 0.988 59.111 58.200 -0.128 0.000 0.980 70 S CB -1.064 62.032 63.200 -0.174 0.000 0.775 70 S HN 1.066 nan 8.310 nan 0.000 0.499 71 N N 0.459 119.082 118.700 -0.128 0.000 2.671 71 N HA -0.168 4.572 4.740 0.000 0.000 0.261 71 N C 0.264 175.745 175.510 -0.048 0.000 1.053 71 N CA 0.551 53.557 53.050 -0.073 0.000 0.732 71 N CB -1.827 36.622 38.487 -0.064 0.000 0.887 71 N HN 0.568 nan 8.380 nan 0.000 0.546 72 I N -1.055 119.477 120.570 -0.064 0.000 2.252 72 I HA -0.288 3.882 4.170 0.000 0.000 0.245 72 I C 2.041 178.210 176.117 0.086 0.000 1.102 72 I CA 1.184 62.481 61.300 -0.004 0.000 1.385 72 I CB -0.340 37.642 38.000 -0.031 0.000 1.064 72 I HN 0.507 nan 8.210 nan 0.000 0.414 73 c N -0.063 118.633 118.600 0.160 0.000 2.481 73 c HA 0.031 4.601 4.570 0.000 0.000 0.275 73 c C 1.125 175.263 174.090 0.079 0.000 1.419 73 c CA -0.024 56.405 56.329 0.167 0.000 1.773 73 c CB -1.956 40.730 42.510 0.293 0.000 1.862 73 c HN 0.646 nan 8.230 nan 0.000 0.530 74 N N 0.189 118.913 118.700 0.039 0.000 2.568 74 N HA -0.178 4.562 4.740 0.000 0.000 0.277 74 N C -0.916 174.562 175.510 -0.053 0.000 1.200 74 N CA 0.358 53.399 53.050 -0.015 0.000 0.702 74 N CB -0.645 37.833 38.487 -0.015 0.000 0.889 74 N HN 0.681 nan 8.380 nan 0.000 0.546 75 I N 0.489 121.003 120.570 -0.094 0.000 2.842 75 I HA 0.244 4.415 4.170 0.000 0.000 0.296 75 I C -0.703 175.261 176.117 -0.255 0.000 1.538 75 I CA -0.599 60.580 61.300 -0.202 0.000 0.994 75 I CB 1.818 39.623 38.000 -0.327 0.000 1.372 75 I HN 0.245 nan 8.210 nan 0.000 0.478 76 S N 3.493 119.022 115.700 -0.285 0.000 2.528 76 S HA 0.159 4.629 4.470 0.000 0.000 0.277 76 S C 0.878 175.216 174.600 -0.436 0.000 1.297 76 S CA -0.744 57.286 58.200 -0.282 0.000 1.052 76 S CB 1.019 64.095 63.200 -0.207 0.000 0.917 76 S HN 0.742 nan 8.310 nan 0.000 0.492 77 c N 2.155 120.486 118.600 -0.449 0.000 2.421 77 c HA -0.078 4.492 4.570 0.000 0.000 0.296 77 c C 1.731 175.519 174.090 -0.504 0.000 1.470 77 c CA 0.572 56.552 56.329 -0.582 0.000 1.779 77 c CB -1.926 39.914 42.510 -1.116 0.000 1.715 77 c HN 0.924 nan 8.230 nan 0.000 0.564 78 D N 0.500 120.690 120.400 -0.351 0.000 2.277 78 D HA -0.066 4.574 4.640 0.000 0.000 0.208 78 D C 2.131 178.389 176.300 -0.069 0.000 0.962 78 D CA 0.732 54.662 54.000 -0.116 0.000 0.865 78 D CB -0.147 40.607 40.800 -0.077 0.000 0.939 78 D HN 0.448 nan 8.370 nan 0.000 0.510 79 K N -0.207 120.060 120.400 -0.221 0.000 2.525 79 K HA 0.016 4.336 4.320 0.000 0.000 0.192 79 K C 0.209 176.808 176.600 -0.002 0.000 1.029 79 K CA 0.302 56.484 56.287 -0.176 0.000 1.029 79 K CB 0.189 32.505 32.500 -0.307 0.000 0.814 79 K HN 0.172 nan 8.250 nan 0.000 0.503 80 F N -0.068 119.913 119.950 0.053 0.000 2.641 80 F HA 0.174 4.701 4.527 -0.000 0.000 0.302 80 F C 1.210 177.109 175.800 0.166 0.000 1.098 80 F CA 0.032 58.103 58.000 0.118 0.000 1.318 80 F CB 0.074 39.160 39.000 0.144 0.000 1.035 80 F HN -0.110 nan 8.300 nan 0.000 0.551 81 L N -0.571 120.829 121.223 0.296 0.000 2.731 81 L HA 0.155 4.495 4.340 0.000 0.000 0.240 81 L C 0.278 177.243 176.870 0.158 0.000 1.120 81 L CA -0.053 54.929 54.840 0.237 0.000 0.913 81 L CB 0.062 42.263 42.059 0.237 0.000 1.213 81 L HN -0.048 nan 8.230 nan 0.000 0.515 82 D N -1.397 119.087 120.400 0.140 0.000 2.175 82 D HA 0.037 4.677 4.640 0.000 0.000 0.248 82 D C 0.012 176.371 176.300 0.099 0.000 1.047 82 D CA -0.422 53.637 54.000 0.098 0.000 0.883 82 D CB 1.662 42.504 40.800 0.070 0.000 1.180 82 D HN -0.147 nan 8.370 nan 0.000 0.438 83 D N 0.519 120.963 120.400 0.074 0.000 2.220 83 D HA -0.223 4.417 4.640 0.000 0.000 0.198 83 D C 0.342 176.678 176.300 0.060 0.000 1.001 83 D CA 1.310 55.347 54.000 0.062 0.000 0.875 83 D CB -0.334 40.492 40.800 0.043 0.000 0.921 83 D HN 0.611 nan 8.370 nan 0.000 0.454 84 D N 0.157 120.592 120.400 0.059 0.000 2.348 84 D HA 0.006 4.646 4.640 0.000 0.000 0.259 84 D C 1.070 177.415 176.300 0.075 0.000 1.296 84 D CA -0.048 53.982 54.000 0.051 0.000 0.931 84 D CB 0.166 40.989 40.800 0.038 0.000 1.067 84 D HN 0.034 nan 8.370 nan 0.000 0.503 85 L N 3.071 124.336 121.223 0.069 0.000 2.610 85 L HA -0.042 4.298 4.340 0.000 0.000 0.232 85 L C 2.061 178.962 176.870 0.052 0.000 1.149 85 L CA 0.084 54.979 54.840 0.092 0.000 0.872 85 L CB -0.634 41.482 42.059 0.095 0.000 0.992 85 L HN 0.452 nan 8.230 nan 0.000 0.447 86 T N 1.076 115.649 114.554 0.031 0.000 2.592 86 T HA -0.254 4.096 4.350 0.000 0.000 0.267 86 T C 1.399 176.106 174.700 0.011 0.000 1.060 86 T CA 2.433 64.534 62.100 0.002 0.000 1.167 86 T CB -0.294 68.576 68.868 0.004 0.000 0.863 86 T HN 0.650 nan 8.240 nan 0.000 0.431 87 D N 1.117 121.563 120.400 0.077 0.000 2.144 87 D HA -0.078 4.562 4.640 0.000 0.000 0.199 87 D C 1.530 177.983 176.300 0.254 0.000 0.984 87 D CA 1.167 55.261 54.000 0.157 0.000 0.834 87 D CB -0.710 40.189 40.800 0.165 0.000 0.955 87 D HN 0.408 nan 8.370 nan 0.000 0.465 88 D N 0.456 120.964 120.400 0.181 0.000 2.092 88 D HA -0.132 4.508 4.640 0.000 0.000 0.193 88 D C 2.022 178.060 176.300 -0.436 0.000 0.994 88 D CA 1.035 54.943 54.000 -0.154 0.000 0.828 88 D CB -0.085 40.738 40.800 0.039 0.000 0.963 88 D HN 0.123 nan 8.370 nan 0.000 0.450 89 I N 0.708 121.060 120.570 -0.364 0.000 2.091 89 I HA -0.218 3.952 4.170 0.000 0.000 0.239 89 I C 2.526 178.392 176.117 -0.418 0.000 1.061 89 I CA 0.877 61.876 61.300 -0.502 0.000 1.317 89 I CB -1.341 36.451 38.000 -0.346 0.000 1.031 89 I HN -0.007 nan 8.210 nan 0.000 0.401 90 V N 0.607 120.373 119.914 -0.246 0.000 2.324 90 V HA -0.360 3.761 4.120 0.000 0.000 0.250 90 V C 2.846 178.849 176.094 -0.151 0.000 1.060 90 V CA 2.225 64.418 62.300 -0.179 0.000 1.042 90 V CB -0.703 31.072 31.823 -0.079 0.000 0.650 90 V HN 0.660 nan 8.190 nan 0.000 0.450 91 c N -0.725 117.805 118.600 -0.116 0.000 2.446 91 c HA -0.014 4.556 4.570 0.000 0.000 0.279 91 c C 2.610 176.547 174.090 -0.255 0.000 1.366 91 c CA 0.802 57.085 56.329 -0.076 0.000 1.763 91 c CB -0.843 41.719 42.510 0.087 0.000 1.929 91 c HN 0.419 nan 8.230 nan 0.000 0.509 92 V N 0.674 120.337 119.914 -0.418 0.000 2.871 92 V HA -0.105 4.016 4.120 0.000 0.000 0.256 92 V C 2.441 178.390 176.094 -0.242 0.000 1.082 92 V CA 1.711 63.747 62.300 -0.441 0.000 1.105 92 V CB -0.572 30.658 31.823 -0.988 0.000 0.713 92 V HN 0.562 nan 8.190 nan 0.000 0.473 93 K N -0.017 120.221 120.400 -0.270 0.000 2.116 93 K HA -0.031 4.289 4.320 0.000 0.000 0.203 93 K C 2.175 178.810 176.600 0.057 0.000 1.052 93 K CA 0.796 56.989 56.287 -0.155 0.000 0.952 93 K CB -0.101 32.111 32.500 -0.480 0.000 0.729 93 K HN 0.356 nan 8.250 nan 0.000 0.446 94 K N 0.759 121.154 120.400 -0.008 0.000 2.211 94 K HA -0.067 4.253 4.320 0.000 0.000 0.203 94 K C 2.011 178.634 176.600 0.038 0.000 1.050 94 K CA 1.010 57.338 56.287 0.069 0.000 0.945 94 K CB -0.065 32.499 32.500 0.107 0.000 0.732 94 K HN 0.163 nan 8.250 nan 0.000 0.451 95 I N 1.109 121.571 120.570 -0.180 0.000 2.286 95 I HA -0.241 3.929 4.170 0.000 0.000 0.245 95 I C 2.257 178.316 176.117 -0.096 0.000 1.104 95 I CA 0.879 61.888 61.300 -0.486 0.000 1.397 95 I CB -0.196 37.249 38.000 -0.925 0.000 1.072 95 I HN 0.092 nan 8.210 nan 0.000 0.417 96 L N 0.461 121.738 121.223 0.090 0.000 2.127 96 L HA -0.261 4.079 4.340 0.000 0.000 0.211 96 L C 2.102 179.047 176.870 0.126 0.000 1.089 96 L CA 1.362 56.319 54.840 0.195 0.000 0.757 96 L CB -0.554 41.705 42.059 0.334 0.000 0.899 96 L HN 0.357 nan 8.230 nan 0.000 0.434 97 D N -0.511 119.965 120.400 0.127 0.000 2.106 97 D HA -0.112 4.528 4.640 0.000 0.000 0.203 97 D C 2.165 178.525 176.300 0.101 0.000 0.977 97 D CA 0.819 54.877 54.000 0.097 0.000 0.844 97 D CB -0.019 40.850 40.800 0.115 0.000 1.002 97 D HN 0.160 nan 8.370 nan 0.000 0.461 98 K N 0.797 121.282 120.400 0.142 0.000 1.973 98 K HA -0.047 4.273 4.320 0.000 0.000 0.212 98 K C 2.315 179.023 176.600 0.179 0.000 1.047 98 K CA 0.780 57.185 56.287 0.196 0.000 0.937 98 K CB -0.755 31.976 32.500 0.385 0.000 0.721 98 K HN 0.093 nan 8.250 nan 0.000 0.440 99 V N -0.844 119.168 119.914 0.164 0.000 2.521 99 V HA 0.197 4.317 4.120 0.000 0.000 0.239 99 V C 0.975 177.132 176.094 0.105 0.000 1.053 99 V CA 0.915 63.299 62.300 0.142 0.000 1.073 99 V CB -0.034 31.889 31.823 0.167 0.000 0.746 99 V HN 0.626 nan 8.190 nan 0.000 0.476 100 G N -0.392 108.469 108.800 0.103 0.000 2.459 100 G HA2 -0.056 3.904 3.960 0.000 0.000 0.685 100 G HA3 -0.056 3.904 3.960 0.000 0.000 0.685 100 G C -0.103 174.913 174.900 0.192 0.000 1.303 100 G CA -0.171 45.000 45.100 0.117 0.000 0.907 100 G HN 0.088 nan 8.290 nan 0.000 0.632 101 I N 1.005 121.658 120.570 0.138 0.000 2.623 101 I HA -0.143 4.027 4.170 0.000 0.000 0.261 101 I C 2.336 178.585 176.117 0.221 0.000 1.204 101 I CA 2.081 63.462 61.300 0.135 0.000 1.444 101 I CB -0.178 37.628 38.000 -0.323 0.000 1.094 101 I HN 0.623 nan 8.210 nan 0.000 0.451 102 N N -0.383 118.402 118.700 0.141 0.000 2.609 102 N HA -0.273 4.467 4.740 0.000 0.000 0.190 102 N C 1.713 177.262 175.510 0.065 0.000 1.157 102 N CA 0.655 53.769 53.050 0.107 0.000 0.918 102 N CB -0.890 37.639 38.487 0.070 0.000 0.978 102 N HN 0.582 nan 8.380 nan 0.000 0.448 103 Y N 0.466 120.726 120.300 -0.066 0.000 2.509 103 Y HA 0.056 4.606 4.550 0.001 0.000 0.293 103 Y C 0.132 175.721 175.900 -0.520 0.000 1.133 103 Y CA 0.139 57.996 58.100 -0.404 0.000 1.283 103 Y CB 0.133 38.087 38.460 -0.844 0.000 1.001 103 Y HN 0.035 nan 8.280 nan 0.000 0.555 104 W N 1.449 122.696 121.300 -0.089 0.000 2.394 104 W HA 0.247 4.907 4.660 -0.000 0.000 0.312 104 W C -0.187 176.293 176.519 -0.066 0.000 0.981 104 W CA -0.857 56.425 57.345 -0.105 0.000 1.519 104 W CB 0.919 30.375 29.460 -0.007 0.000 1.304 104 W HN 0.020 nan 8.180 nan 0.000 0.412 105 L N 2.938 124.181 121.223 0.033 0.000 2.261 105 L HA -0.210 4.130 4.340 0.000 0.000 0.216 105 L C 2.490 179.385 176.870 0.042 0.000 1.114 105 L CA 1.811 56.665 54.840 0.024 0.000 0.777 105 L CB -0.854 41.186 42.059 -0.032 0.000 0.910 105 L HN 0.453 nan 8.230 nan 0.000 0.440 106 A N -1.272 121.591 122.820 0.071 0.000 1.930 106 A HA -0.263 4.057 4.320 0.000 0.000 0.217 106 A C 2.160 179.747 177.584 0.007 0.000 1.175 106 A CA 1.548 53.598 52.037 0.021 0.000 0.627 106 A CB -0.713 18.334 19.000 0.079 0.000 0.815 106 A HN 0.522 nan 8.150 nan 0.000 0.443 107 H N 0.159 119.210 119.070 -0.032 0.000 2.252 107 H HA -0.203 4.353 4.556 0.000 0.000 0.292 107 H C 2.099 177.375 175.328 -0.086 0.000 1.082 107 H CA 2.572 58.564 56.048 -0.093 0.000 1.229 107 H CB -0.110 29.587 29.762 -0.109 0.000 1.353 107 H HN 0.457 nan 8.280 nan 0.000 0.488 108 K N -0.501 119.888 120.400 -0.019 0.000 2.103 108 K HA -0.027 4.293 4.320 0.000 0.000 0.204 108 K C 2.260 178.804 176.600 -0.094 0.000 1.052 108 K CA 0.918 57.157 56.287 -0.080 0.000 0.945 108 K CB -0.164 32.343 32.500 0.012 0.000 0.722 108 K HN 0.357 nan 8.250 nan 0.000 0.443 109 A N 0.748 123.526 122.820 -0.071 0.000 1.873 109 A HA -0.036 4.284 4.320 0.000 0.000 0.215 109 A C 1.814 179.329 177.584 -0.115 0.000 1.186 109 A CA 1.244 53.233 52.037 -0.079 0.000 0.616 109 A CB -0.220 18.740 19.000 -0.067 0.000 0.823 109 A HN 0.332 nan 8.150 nan 0.000 0.442 110 L N -2.071 119.050 121.223 -0.169 0.000 2.817 110 L HA 0.144 4.484 4.340 0.000 0.000 0.248 110 L C 0.342 177.115 176.870 -0.161 0.000 1.133 110 L CA -0.181 54.525 54.840 -0.223 0.000 0.935 110 L CB 0.709 42.453 42.059 -0.525 0.000 1.266 110 L HN 0.318 nan 8.230 nan 0.000 0.535 111 c N -0.730 117.751 118.600 -0.199 0.000 2.638 111 c HA 0.259 4.829 4.570 0.000 0.000 0.282 111 c C 1.873 175.796 174.090 -0.279 0.000 1.473 111 c CA -0.205 55.977 56.329 -0.245 0.000 1.781 111 c CB -0.641 41.652 42.510 -0.362 0.000 2.780 111 c HN 0.289 nan 8.230 nan 0.000 0.531 112 S N 0.995 116.591 115.700 -0.173 0.000 2.524 112 S HA 0.058 4.528 4.470 0.000 0.000 0.215 112 S C 0.576 175.146 174.600 -0.051 0.000 0.986 112 S CA -0.003 58.116 58.200 -0.135 0.000 0.911 112 S CB 0.123 63.258 63.200 -0.107 0.000 0.805 112 S HN 0.902 nan 8.310 nan 0.000 0.501 113 E N 0.393 120.590 120.200 -0.006 0.000 2.359 113 E HA 0.572 4.922 4.350 0.000 0.000 0.266 113 E C -1.053 175.614 176.600 0.112 0.000 0.920 113 E CA -1.050 55.374 56.400 0.040 0.000 0.788 113 E CB 0.756 30.476 29.700 0.033 0.000 1.279 113 E HN -0.153 nan 8.360 nan 0.000 0.438 114 K N 0.844 121.305 120.400 0.102 0.000 3.156 114 K HA -0.206 4.114 4.320 0.000 0.000 0.266 114 K C 0.625 177.375 176.600 0.250 0.000 0.966 114 K CA 0.404 56.769 56.287 0.130 0.000 0.719 114 K CB -1.378 31.189 32.500 0.110 0.000 1.333 114 K HN 0.596 nan 8.250 nan 0.000 0.468 115 L N 0.236 121.585 121.223 0.209 0.000 2.156 115 L HA -0.164 4.176 4.340 0.000 0.000 0.208 115 L C 2.111 179.155 176.870 0.290 0.000 1.095 115 L CA 1.527 56.536 54.840 0.280 0.000 0.770 115 L CB -0.321 41.817 42.059 0.132 0.000 0.914 115 L HN 0.447 nan 8.230 nan 0.000 0.439 116 D N -0.297 120.201 120.400 0.163 0.000 2.378 116 D HA -0.240 4.400 4.640 0.000 0.000 0.227 116 D C 1.698 178.039 176.300 0.069 0.000 1.012 116 D CA 0.554 54.624 54.000 0.116 0.000 0.905 116 D CB -0.272 40.567 40.800 0.066 0.000 0.895 116 D HN 0.568 nan 8.370 nan 0.000 0.532 117 Q N -0.923 118.896 119.800 0.032 0.000 2.403 117 Q HA 0.029 4.369 4.340 0.000 0.000 0.203 117 Q C 0.366 176.214 176.000 -0.253 0.000 0.932 117 Q CA -0.109 55.597 55.803 -0.162 0.000 0.945 117 Q CB -0.415 28.152 28.738 -0.285 0.000 1.045 117 Q HN 0.319 nan 8.270 nan 0.000 0.511 118 W N 1.034 122.348 121.300 0.024 0.000 3.123 118 W HA 0.413 5.073 4.660 0.000 0.000 0.383 118 W C 0.028 176.584 176.519 0.063 0.000 1.102 118 W CA -0.648 56.732 57.345 0.058 0.000 1.865 118 W CB 0.590 30.122 29.460 0.120 0.000 1.111 118 W HN -0.001 nan 8.180 nan 0.000 0.621 119 L N -0.573 120.728 121.223 0.129 0.000 2.475 119 L HA 0.138 4.478 4.340 0.000 0.000 0.253 119 L C 0.804 177.443 176.870 -0.385 0.000 1.198 119 L CA -0.002 54.812 54.840 -0.044 0.000 0.814 119 L CB 1.041 43.100 42.059 0.001 0.000 1.134 119 L HN 0.053 nan 8.230 nan 0.000 0.478 120 c N -1.296 116.853 118.600 -0.752 0.000 3.066 120 c HA 0.058 4.628 4.570 0.000 0.000 0.277 120 c C 1.954 175.831 174.090 -0.353 0.000 2.279 120 c CA -0.334 55.605 56.329 -0.649 0.000 1.720 120 c CB -0.125 41.791 42.510 -0.990 0.000 1.478 120 c HN 0.843 nan 8.230 nan 0.000 0.723 121 E N 1.405 121.423 120.200 -0.303 0.000 2.502 121 E HA -0.207 4.143 4.350 0.000 0.000 0.224 121 E C 0.353 176.907 176.600 -0.077 0.000 1.126 121 E CA 1.545 57.875 56.400 -0.116 0.000 0.883 121 E CB -0.253 29.434 29.700 -0.021 0.000 0.775 121 E HN 0.649 nan 8.360 nan 0.000 0.509 122 K N -2.263 118.083 120.400 -0.089 0.000 3.073 122 K HA 0.329 4.649 4.320 0.000 0.000 0.300 122 K C -1.799 174.762 176.600 -0.065 0.000 1.082 122 K CA -0.647 55.602 56.287 -0.063 0.000 0.803 122 K CB 0.513 32.990 32.500 -0.037 0.000 1.488 122 K HN -0.040 nan 8.250 nan 0.000 0.372 123 L N 0.000 121.193 121.223 -0.050 0.000 2.949 123 L HA 0.000 4.340 4.340 0.000 0.000 0.249 123 L CA 0.000 54.812 54.840 -0.047 0.000 0.813 123 L CB 0.000 42.023 42.059 -0.059 0.000 0.961 123 L HN 0.000 nan 8.230 nan 0.000 0.502