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 1hqy_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 0.000 174.728 174.700 0.046 0.000 1.109 1 T CA 0.000 62.127 62.100 0.045 0.000 1.349 1 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 2 T N 5.017 119.592 114.554 0.036 0.000 2.893 2 T HA 0.718 5.068 4.350 0.000 0.000 0.293 2 T C -0.694 174.012 174.700 0.010 0.000 1.027 2 T CA -0.659 61.462 62.100 0.035 0.000 0.988 2 T CB 1.159 70.063 68.868 0.059 0.000 1.043 2 T HN 0.669 nan 8.240 nan 0.000 0.461 3 I N 2.824 123.394 120.570 0.001 0.000 2.497 3 I HA 0.435 4.605 4.170 0.000 0.000 0.284 3 I C -0.763 175.352 176.117 -0.003 0.000 1.060 3 I CA -0.991 60.305 61.300 -0.007 0.000 1.071 3 I CB 1.802 39.795 38.000 -0.012 0.000 1.216 3 I HN 0.329 nan 8.210 nan 0.000 0.442 4 V N 3.409 123.316 119.914 -0.012 0.000 2.667 4 V HA 0.617 4.737 4.120 0.000 0.000 0.308 4 V C -0.048 176.040 176.094 -0.010 0.000 1.048 4 V CA -0.707 61.585 62.300 -0.012 0.000 0.928 4 V CB 1.789 33.598 31.823 -0.023 0.000 1.004 4 V HN 0.728 nan 8.190 nan 0.000 0.444 5 S N 2.486 118.186 115.700 -0.000 0.000 2.776 5 S HA 0.692 5.162 4.470 0.000 0.000 0.284 5 S C -1.003 173.606 174.600 0.014 0.000 1.160 5 S CA -0.377 57.828 58.200 0.009 0.000 1.051 5 S CB 1.166 64.376 63.200 0.017 0.000 1.037 5 S HN 0.574 nan 8.310 nan 0.000 0.485 6 V N 5.166 125.090 119.914 0.017 0.000 2.630 6 V HA 0.689 4.809 4.120 0.000 0.000 0.305 6 V C 0.182 176.305 176.094 0.050 0.000 1.046 6 V CA -0.926 61.389 62.300 0.026 0.000 0.934 6 V CB 1.840 33.673 31.823 0.015 0.000 1.003 6 V HN 0.830 nan 8.190 nan 0.000 0.451 7 R N 3.262 123.799 120.500 0.061 0.000 2.532 7 R HA 0.764 5.104 4.340 0.000 0.000 0.297 7 R C -0.966 175.388 176.300 0.091 0.000 0.984 7 R CA -0.718 55.441 56.100 0.099 0.000 0.884 7 R CB 1.595 31.959 30.300 0.107 0.000 1.182 7 R HN 0.872 nan 8.270 nan 0.000 0.442 8 R N 3.765 124.327 120.500 0.103 0.000 2.563 8 R HA 0.143 4.483 4.340 0.000 0.000 0.262 8 R C -1.265 175.050 176.300 0.025 0.000 1.128 8 R CA -0.531 55.608 56.100 0.065 0.000 0.969 8 R CB 0.922 31.255 30.300 0.054 0.000 1.251 8 R HN 0.932 nan 8.270 nan 0.000 0.442 9 N N 2.771 121.449 118.700 -0.038 0.000 2.607 9 N HA -0.198 4.542 4.740 0.000 0.000 0.285 9 N C 0.457 175.697 175.510 -0.450 0.000 1.151 9 N CA 1.592 54.546 53.050 -0.159 0.000 0.749 9 N CB -1.074 37.354 38.487 -0.098 0.000 0.923 9 N HN 1.106 nan 8.380 nan 0.000 0.552 10 G N 0.348 108.732 108.800 -0.693 0.000 2.361 10 G HA2 -0.319 3.641 3.960 0.000 0.000 0.294 10 G HA3 -0.319 3.641 3.960 0.000 0.000 0.294 10 G C -0.463 173.707 174.900 -1.216 0.000 1.004 10 G CA 0.857 44.975 45.100 -1.638 0.000 0.870 10 G HN 0.936 nan 8.290 nan 0.000 0.510 11 H N -1.737 117.129 119.070 -0.341 0.000 3.108 11 H HA 0.531 5.087 4.556 0.000 0.000 0.329 11 H C -0.924 174.454 175.328 0.083 0.000 0.978 11 H CA -0.540 55.467 56.048 -0.069 0.000 1.413 11 H CB 1.677 31.397 29.762 -0.070 0.000 1.670 11 H HN 0.238 nan 8.280 nan 0.000 0.512 12 V N 5.090 125.179 119.914 0.293 0.000 2.487 12 V HA 0.600 4.720 4.120 0.000 0.000 0.298 12 V C -0.347 175.822 176.094 0.124 0.000 1.028 12 V CA -0.594 61.825 62.300 0.199 0.000 0.860 12 V CB 1.592 33.538 31.823 0.204 0.000 0.991 12 V HN 0.546 nan 8.190 nan 0.000 0.427 13 V N 5.175 125.132 119.914 0.071 0.000 3.158 13 V HA 0.755 4.875 4.120 0.000 0.000 0.315 13 V C -0.727 175.379 176.094 0.019 0.000 1.148 13 V CA -0.826 61.494 62.300 0.033 0.000 1.042 13 V CB 2.336 34.158 31.823 -0.001 0.000 1.101 13 V HN 0.720 nan 8.190 nan 0.000 0.448 14 I N 1.392 121.965 120.570 0.005 0.000 2.571 14 I HA 0.700 4.870 4.170 0.000 0.000 0.286 14 I C -0.343 175.765 176.117 -0.016 0.000 1.134 14 I CA -0.608 60.693 61.300 0.001 0.000 1.052 14 I CB 1.794 39.803 38.000 0.013 0.000 1.237 14 I HN 1.005 nan 8.210 nan 0.000 0.435 15 A N 4.689 127.487 122.820 -0.037 0.000 2.318 15 A HA 0.912 5.232 4.320 0.000 0.000 0.317 15 A C -0.130 177.429 177.584 -0.040 0.000 1.159 15 A CA -0.435 51.562 52.037 -0.068 0.000 0.799 15 A CB 1.364 20.271 19.000 -0.156 0.000 1.194 15 A HN 0.788 nan 8.150 nan 0.000 0.479 16 G N 1.208 110.011 108.800 0.004 0.000 2.600 16 G HA2 0.613 4.573 3.960 0.000 0.000 0.303 16 G HA3 0.613 4.573 3.960 0.000 0.000 0.303 16 G C -0.654 174.329 174.900 0.138 0.000 1.253 16 G CA -0.375 44.743 45.100 0.029 0.000 0.974 16 G HN 0.769 nan 8.290 nan 0.000 0.483 17 D N -1.371 119.112 120.400 0.137 0.000 2.511 17 D HA 0.504 5.144 4.640 0.000 0.000 0.283 17 D C 0.801 177.230 176.300 0.215 0.000 1.198 17 D CA 0.059 54.190 54.000 0.218 0.000 1.097 17 D CB 1.175 42.047 40.800 0.120 0.000 1.160 17 D HN 0.700 nan 8.370 nan 0.000 0.589 18 G N -1.408 107.501 108.800 0.183 0.000 4.213 18 G HA2 0.027 3.987 3.960 0.000 0.000 0.274 18 G HA3 0.027 3.987 3.960 0.000 0.000 0.274 18 G C 0.126 174.984 174.900 -0.070 0.000 1.033 18 G CA -0.278 44.840 45.100 0.031 0.000 0.822 18 G HN 0.437 nan 8.290 nan 0.000 0.432 19 Q N 0.981 120.776 119.800 -0.008 0.000 2.314 19 Q HA 0.621 4.961 4.340 0.000 0.000 0.258 19 Q C -0.452 175.544 176.000 -0.006 0.000 0.954 19 Q CA -0.219 55.581 55.803 -0.004 0.000 0.890 19 Q CB 1.170 29.929 28.738 0.036 0.000 1.210 19 Q HN 0.206 nan 8.270 nan 0.000 0.410 20 A N 3.181 125.998 122.820 -0.006 0.000 2.330 20 A HA 0.625 4.945 4.320 0.000 0.000 0.313 20 A C -0.968 176.628 177.584 0.020 0.000 1.124 20 A CA -0.550 51.486 52.037 -0.001 0.000 0.774 20 A CB 1.755 20.748 19.000 -0.011 0.000 1.198 20 A HN 0.693 nan 8.150 nan 0.000 0.465 21 T N 2.306 116.874 114.554 0.024 0.000 2.841 21 T HA 0.594 4.944 4.350 0.000 0.000 0.283 21 T C -0.779 173.932 174.700 0.018 0.000 1.000 21 T CA -0.252 61.877 62.100 0.049 0.000 0.977 21 T CB 1.251 70.188 68.868 0.115 0.000 0.979 21 T HN 0.643 nan 8.240 nan 0.000 0.446 22 L N 2.982 124.225 121.223 0.032 0.000 2.377 22 L HA 0.600 4.940 4.340 0.000 0.000 0.270 22 L C 0.733 177.624 176.870 0.035 0.000 0.991 22 L CA 0.304 55.156 54.840 0.020 0.000 0.851 22 L CB -0.018 42.050 42.059 0.015 0.000 1.218 22 L HN 0.939 nan 8.230 nan 0.000 0.420 23 G N 4.247 113.067 108.800 0.034 0.000 2.557 23 G HA2 -0.355 3.605 3.960 0.000 0.000 0.292 23 G HA3 -0.355 3.605 3.960 0.000 0.000 0.292 23 G C 0.409 175.368 174.900 0.098 0.000 1.162 23 G CA 0.465 45.595 45.100 0.051 0.000 0.964 23 G HN 0.662 nan 8.290 nan 0.000 0.541 24 N N 2.068 120.817 118.700 0.081 0.000 2.235 24 N HA 0.286 5.026 4.740 0.000 0.000 0.231 24 N C 0.271 175.820 175.510 0.066 0.000 1.177 24 N CA 1.079 54.183 53.050 0.090 0.000 0.874 24 N CB 0.945 39.466 38.487 0.057 0.000 1.097 24 N HN 1.018 nan 8.380 nan 0.000 0.518 25 T N -2.519 112.074 114.554 0.064 0.000 2.887 25 T HA 0.503 4.853 4.350 0.000 0.000 0.288 25 T C -0.030 174.700 174.700 0.050 0.000 1.021 25 T CA -0.694 61.433 62.100 0.045 0.000 1.000 25 T CB 2.203 71.089 68.868 0.030 0.000 1.034 25 T HN -0.237 nan 8.240 nan 0.000 0.467 26 V N 4.594 124.531 119.914 0.038 0.000 2.405 26 V HA 0.177 4.297 4.120 0.000 0.000 0.264 26 V C 1.544 177.648 176.094 0.016 0.000 1.048 26 V CA -0.446 61.874 62.300 0.032 0.000 0.966 26 V CB 0.439 32.277 31.823 0.024 0.000 1.015 26 V HN 1.053 nan 8.190 nan 0.000 0.477 27 M N 4.178 123.786 119.600 0.013 0.000 2.134 27 M HA 0.130 4.610 4.480 0.000 0.000 0.262 27 M C 0.956 177.248 176.300 -0.012 0.000 1.076 27 M CA 1.704 57.005 55.300 0.002 0.000 1.143 27 M CB 0.293 32.896 32.600 0.004 0.000 1.346 27 M HN 0.539 nan 8.290 nan 0.000 0.421 28 K N -1.406 118.979 120.400 -0.025 0.000 2.443 28 K HA 0.442 4.762 4.320 0.000 0.000 0.251 28 K C -0.015 176.536 176.600 -0.082 0.000 0.972 28 K CA -0.088 56.165 56.287 -0.057 0.000 0.833 28 K CB 1.979 34.440 32.500 -0.065 0.000 1.317 28 K HN 0.161 nan 8.250 nan 0.000 0.441 29 G N 0.810 109.529 108.800 -0.135 0.000 2.759 29 G HA2 -0.032 3.928 3.960 0.000 0.000 0.208 29 G HA3 -0.032 3.928 3.960 0.000 0.000 0.208 29 G C 0.080 174.715 174.900 -0.442 0.000 1.076 29 G CA -0.265 44.736 45.100 -0.165 0.000 0.789 29 G HN 0.774 nan 8.290 nan 0.000 0.546 30 N N 0.719 119.049 118.700 -0.618 0.000 2.546 30 N HA 0.286 5.026 4.740 0.000 0.000 0.286 30 N C -0.541 174.508 175.510 -0.768 0.000 1.259 30 N CA -0.409 51.849 53.050 -1.320 0.000 0.939 30 N CB 1.238 39.213 38.487 -0.854 0.000 1.243 30 N HN -0.102 nan 8.380 nan 0.000 0.511 31 V N 1.175 120.819 119.914 -0.451 0.000 2.521 31 V HA 0.007 4.127 4.120 0.000 0.000 0.286 31 V C 0.743 176.797 176.094 -0.067 0.000 1.034 31 V CA -0.280 61.915 62.300 -0.174 0.000 1.045 31 V CB 0.933 32.701 31.823 -0.092 0.000 0.974 31 V HN 0.420 nan 8.190 nan 0.000 0.480 32 K N 4.917 125.339 120.400 0.037 0.000 2.220 32 K HA 0.213 4.533 4.320 0.000 0.000 0.283 32 K C 0.668 177.354 176.600 0.143 0.000 1.098 32 K CA -0.158 56.211 56.287 0.137 0.000 0.928 32 K CB 0.114 32.700 32.500 0.143 0.000 1.214 32 K HN 0.598 nan 8.250 nan 0.000 0.442 33 K N 1.691 122.096 120.400 0.008 0.000 2.374 33 K HA 0.109 4.429 4.320 0.000 0.000 0.196 33 K C -0.348 176.199 176.600 -0.087 0.000 1.023 33 K CA -0.057 56.035 56.287 -0.325 0.000 1.103 33 K CB 0.726 32.981 32.500 -0.407 0.000 0.848 33 K HN 0.208 nan 8.250 nan 0.000 0.528 34 V N 1.560 121.546 119.914 0.121 0.000 2.876 34 V HA 0.502 4.622 4.120 0.000 0.000 0.312 34 V C -0.430 175.744 176.094 0.134 0.000 1.085 34 V CA -1.110 61.269 62.300 0.132 0.000 0.945 34 V CB 2.003 33.864 31.823 0.063 0.000 1.017 34 V HN 0.328 nan 8.190 nan 0.000 0.428 35 R N 2.422 122.958 120.500 0.060 0.000 2.826 35 R HA 0.754 5.094 4.340 0.000 0.000 0.269 35 R C -1.549 174.708 176.300 -0.071 0.000 1.031 35 R CA -1.326 54.776 56.100 0.004 0.000 0.900 35 R CB 1.746 32.057 30.300 0.018 0.000 1.318 35 R HN 0.558 nan 8.270 nan 0.000 0.447 36 R N 0.533 120.995 120.500 -0.062 0.000 2.686 36 R HA 0.669 5.009 4.340 0.000 0.000 0.286 36 R C -0.788 175.484 176.300 -0.046 0.000 0.969 36 R CA -0.941 55.129 56.100 -0.051 0.000 0.898 36 R CB 1.894 32.187 30.300 -0.011 0.000 1.183 36 R HN 0.478 nan 8.270 nan 0.000 0.456 37 L N 0.358 121.573 121.223 -0.012 0.000 2.359 37 L HA 0.542 4.882 4.340 0.000 0.000 0.256 37 L C -0.762 176.195 176.870 0.144 0.000 1.026 37 L CA -1.384 53.485 54.840 0.048 0.000 0.828 37 L CB 0.913 43.005 42.059 0.054 0.000 1.406 37 L HN 0.612 nan 8.230 nan 0.000 0.413 38 Y N 2.128 122.407 120.300 -0.034 0.000 2.978 38 Y HA -0.270 4.280 4.550 0.000 0.000 0.142 38 Y C 0.403 176.284 175.900 -0.032 0.000 1.837 38 Y CA 0.443 58.514 58.100 -0.048 0.000 0.947 38 Y CB -1.493 36.915 38.460 -0.086 0.000 1.519 38 Y HN 0.886 nan 8.280 nan 0.000 0.359 39 N N 2.360 120.981 118.700 -0.133 0.000 2.702 39 N HA -0.240 4.500 4.740 0.000 0.000 0.261 39 N C 0.042 175.514 175.510 -0.063 0.000 0.965 39 N CA 1.466 54.438 53.050 -0.130 0.000 0.795 39 N CB -0.465 37.889 38.487 -0.223 0.000 0.909 39 N HN 0.713 nan 8.380 nan 0.000 0.546 40 D N -2.639 117.754 120.400 -0.011 0.000 3.067 40 D HA -0.252 4.388 4.640 0.000 0.000 0.216 40 D C 0.953 177.273 176.300 0.034 0.000 1.162 40 D CA 1.629 55.636 54.000 0.011 0.000 0.960 40 D CB -0.553 40.248 40.800 0.002 0.000 1.129 40 D HN 0.647 nan 8.370 nan 0.000 0.408 41 K N -0.092 120.341 120.400 0.056 0.000 2.044 41 K HA 0.031 4.351 4.320 0.000 0.000 0.204 41 K C 0.998 177.658 176.600 0.100 0.000 1.049 41 K CA 0.764 57.105 56.287 0.090 0.000 0.945 41 K CB 0.413 32.998 32.500 0.143 0.000 0.724 41 K HN -0.019 nan 8.250 nan 0.000 0.440 42 V N 3.358 123.349 119.914 0.128 0.000 2.509 42 V HA 0.254 4.374 4.120 0.000 0.000 0.284 42 V C -0.043 176.077 176.094 0.044 0.000 1.047 42 V CA -0.758 61.598 62.300 0.093 0.000 0.952 42 V CB 1.057 32.951 31.823 0.118 0.000 0.988 42 V HN 0.192 nan 8.190 nan 0.000 0.469 43 I N 1.904 122.487 120.570 0.022 0.000 2.436 43 I HA 0.970 5.140 4.170 0.000 0.000 0.289 43 I C -0.199 175.880 176.117 -0.063 0.000 1.010 43 I CA -0.607 60.680 61.300 -0.022 0.000 1.098 43 I CB 1.781 39.785 38.000 0.007 0.000 1.266 43 I HN 0.596 nan 8.210 nan 0.000 0.434 44 A N 4.091 126.805 122.820 -0.176 0.000 2.374 44 A HA 0.972 5.292 4.320 0.000 0.000 0.317 44 A C -0.248 177.319 177.584 -0.029 0.000 1.094 44 A CA -0.545 51.354 52.037 -0.230 0.000 0.765 44 A CB 1.630 20.147 19.000 -0.805 0.000 1.268 44 A HN 1.042 nan 8.150 nan 0.000 0.438 45 G N -0.231 108.672 108.800 0.173 0.000 2.519 45 G HA2 0.773 4.733 3.960 0.000 0.000 0.307 45 G HA3 0.773 4.733 3.960 0.000 0.000 0.307 45 G C -1.097 174.081 174.900 0.463 0.000 1.266 45 G CA -0.556 44.692 45.100 0.247 0.000 0.970 45 G HN 1.448 nan 8.290 nan 0.000 0.481 46 F N -0.236 119.860 119.950 0.244 0.000 2.588 46 F HA 0.798 5.325 4.527 -0.000 0.000 0.314 46 F C -0.310 175.542 175.800 0.086 0.000 1.134 46 F CA -2.052 56.047 58.000 0.165 0.000 0.961 46 F CB 1.665 40.715 39.000 0.084 0.000 1.239 46 F HN 0.686 nan 8.300 nan 0.000 0.448 47 A N 3.013 125.875 122.820 0.069 0.000 2.280 47 A HA 0.919 5.239 4.320 0.000 0.000 0.320 47 A C 0.318 177.965 177.584 0.105 0.000 1.366 47 A CA 0.211 52.248 52.037 -0.000 0.000 0.938 47 A CB -0.177 18.829 19.000 0.011 0.000 1.157 47 A HN 2.214 nan 8.150 nan 0.000 0.536 48 G N 0.917 109.787 108.800 0.116 0.000 2.332 48 G HA2 0.494 4.454 3.960 0.000 0.000 0.265 48 G HA3 0.494 4.454 3.960 0.000 0.000 0.265 48 G C 0.042 175.068 174.900 0.210 0.000 1.329 48 G CA -0.096 45.095 45.100 0.151 0.000 0.949 48 G HN 1.415 nan 8.290 nan 0.000 0.476 49 G N -0.279 108.614 108.800 0.155 0.000 2.378 49 G HA2 0.486 4.446 3.960 0.000 0.000 0.255 49 G HA3 0.486 4.446 3.960 0.000 0.000 0.255 49 G C 1.145 176.138 174.900 0.155 0.000 1.270 49 G CA 1.101 46.280 45.100 0.133 0.000 0.876 49 G HN 0.954 nan 8.290 nan 0.000 0.521 50 T N 2.965 117.650 114.554 0.218 0.000 2.635 50 T HA -0.257 4.093 4.350 0.000 0.000 0.267 50 T C 2.815 177.485 174.700 -0.050 0.000 1.040 50 T CA 2.073 64.256 62.100 0.139 0.000 1.156 50 T CB -0.240 68.742 68.868 0.190 0.000 0.863 50 T HN 0.675 nan 8.240 nan 0.000 0.430 51 A N 1.707 124.549 122.820 0.037 0.000 1.969 51 A HA -0.129 4.191 4.320 0.000 0.000 0.218 51 A C 2.075 179.619 177.584 -0.066 0.000 1.169 51 A CA 1.641 53.710 52.037 0.054 0.000 0.635 51 A CB -0.553 18.462 19.000 0.024 0.000 0.810 51 A HN 0.377 nan 8.150 nan 0.000 0.445 52 D N 0.417 120.751 120.400 -0.110 0.000 2.084 52 D HA -0.076 4.564 4.640 0.000 0.000 0.194 52 D C 2.293 178.392 176.300 -0.336 0.000 0.990 52 D CA 1.709 55.602 54.000 -0.179 0.000 0.826 52 D CB -0.635 40.102 40.800 -0.106 0.000 0.971 52 D HN 0.397 nan 8.370 nan 0.000 0.453 53 A N 0.685 123.220 122.820 -0.474 0.000 1.908 53 A HA -0.191 4.129 4.320 0.000 0.000 0.218 53 A C 2.208 179.354 177.584 -0.730 0.000 1.181 53 A CA 1.177 52.655 52.037 -0.931 0.000 0.627 53 A CB -1.223 16.801 19.000 -1.626 0.000 0.818 53 A HN 0.331 nan 8.150 nan 0.000 0.445 54 F N 1.129 120.740 119.950 -0.566 0.000 2.043 54 F HA -0.285 4.242 4.527 0.000 0.000 0.297 54 F C 2.585 178.254 175.800 -0.219 0.000 1.121 54 F CA 1.924 59.761 58.000 -0.272 0.000 1.199 54 F CB -0.313 38.577 39.000 -0.184 0.000 0.968 54 F HN 0.287 nan 8.300 nan 0.000 0.478 55 T N 1.962 116.441 114.554 -0.125 0.000 2.665 55 T HA -0.251 4.099 4.350 0.000 0.000 0.268 55 T C 1.887 176.462 174.700 -0.208 0.000 1.035 55 T CA 1.823 63.782 62.100 -0.235 0.000 1.151 55 T CB -0.665 68.045 68.868 -0.263 0.000 0.862 55 T HN 0.256 nan 8.240 nan 0.000 0.438 56 L N -0.356 120.658 121.223 -0.349 0.000 1.976 56 L HA -0.042 4.298 4.340 0.000 0.000 0.209 56 L C 2.451 179.238 176.870 -0.137 0.000 1.071 56 L CA 1.395 55.978 54.840 -0.429 0.000 0.746 56 L CB -0.678 40.914 42.059 -0.778 0.000 0.890 56 L HN 0.166 nan 8.230 nan 0.000 0.432 57 F N 0.530 120.433 119.950 -0.079 0.000 2.236 57 F HA -0.242 4.285 4.527 0.000 0.000 0.302 57 F C 2.506 178.382 175.800 0.127 0.000 1.073 57 F CA 1.361 59.397 58.000 0.061 0.000 1.336 57 F CB -0.864 38.153 39.000 0.028 0.000 1.040 57 F HN 0.160 nan 8.300 nan 0.000 0.507 58 E N 0.629 120.985 120.200 0.260 0.000 2.038 58 E HA -0.230 4.120 4.350 0.000 0.000 0.195 58 E C 2.144 178.814 176.600 0.116 0.000 1.000 58 E CA 1.308 57.815 56.400 0.178 0.000 0.803 58 E CB -0.573 29.173 29.700 0.076 0.000 0.750 58 E HN 0.264 nan 8.360 nan 0.000 0.448 59 L N -0.259 121.007 121.223 0.071 0.000 2.109 59 L HA -0.005 4.335 4.340 0.000 0.000 0.207 59 L C 2.088 179.017 176.870 0.099 0.000 1.086 59 L CA 1.550 56.419 54.840 0.048 0.000 0.760 59 L CB -0.809 41.248 42.059 -0.003 0.000 0.910 59 L HN 0.264 nan 8.230 nan 0.000 0.437 60 F N 1.008 120.957 119.950 -0.001 0.000 2.147 60 F HA -0.269 4.258 4.527 0.000 0.000 0.301 60 F C 2.229 178.010 175.800 -0.031 0.000 1.084 60 F CA 2.135 60.135 58.000 -0.001 0.000 1.268 60 F CB -0.349 38.700 39.000 0.082 0.000 1.009 60 F HN 0.313 nan 8.300 nan 0.000 0.486 61 E N -0.130 120.039 120.200 -0.052 0.000 2.017 61 E HA -0.224 4.126 4.350 0.000 0.000 0.193 61 E C 2.272 178.808 176.600 -0.108 0.000 0.997 61 E CA 1.386 57.716 56.400 -0.116 0.000 0.804 61 E CB -0.336 29.411 29.700 0.078 0.000 0.757 61 E HN 0.397 nan 8.360 nan 0.000 0.448 62 R N 0.789 121.276 120.500 -0.021 0.000 2.170 62 R HA -0.122 4.218 4.340 0.000 0.000 0.242 62 R C 2.091 178.360 176.300 -0.051 0.000 1.145 62 R CA 0.896 56.993 56.100 -0.005 0.000 0.984 62 R CB -0.057 30.252 30.300 0.015 0.000 0.869 62 R HN -0.016 nan 8.270 nan 0.000 0.455 63 K N 0.488 120.804 120.400 -0.140 0.000 2.228 63 K HA -0.012 4.308 4.320 0.000 0.000 0.202 63 K C 1.983 178.388 176.600 -0.325 0.000 1.051 63 K CA 0.865 57.014 56.287 -0.230 0.000 0.960 63 K CB -0.003 32.362 32.500 -0.225 0.000 0.743 63 K HN 0.241 nan 8.250 nan 0.000 0.458 64 L N 0.670 121.631 121.223 -0.437 0.000 2.162 64 L HA -0.076 4.264 4.340 0.000 0.000 0.205 64 L C 2.023 178.768 176.870 -0.209 0.000 1.086 64 L CA 0.945 55.452 54.840 -0.554 0.000 0.778 64 L CB -0.184 41.133 42.059 -1.236 0.000 0.928 64 L HN 0.150 nan 8.230 nan 0.000 0.446 65 E N -0.282 119.916 120.200 -0.004 0.000 2.150 65 E HA -0.222 4.128 4.350 0.000 0.000 0.193 65 E C 2.216 178.889 176.600 0.121 0.000 0.985 65 E CA 1.156 57.660 56.400 0.173 0.000 0.814 65 E CB -0.085 29.708 29.700 0.154 0.000 0.752 65 E HN 0.442 nan 8.360 nan 0.000 0.466 66 M N 0.102 119.777 119.600 0.126 0.000 2.077 66 M HA -0.100 4.380 4.480 0.000 0.000 0.261 66 M C 0.541 177.010 176.300 0.281 0.000 1.070 66 M CA 1.224 56.662 55.300 0.230 0.000 1.125 66 M CB 0.079 32.899 32.600 0.367 0.000 1.339 66 M HN 0.070 nan 8.290 nan 0.000 0.409 67 H N 0.855 119.912 119.070 -0.021 0.000 2.483 67 H HA 0.262 4.818 4.556 0.000 0.000 0.224 67 H C -0.553 174.783 175.328 0.013 0.000 1.690 67 H CA -0.436 55.606 56.048 -0.009 0.000 1.217 67 H CB -0.961 28.798 29.762 -0.005 0.000 1.619 67 H HN 0.263 nan 8.280 nan 0.000 0.528 68 Q N 0.946 120.822 119.800 0.127 0.000 2.398 68 Q HA -0.234 4.106 4.340 0.000 0.000 0.367 68 Q C 1.086 177.157 176.000 0.118 0.000 1.337 68 Q CA 0.669 56.544 55.803 0.119 0.000 1.130 68 Q CB -1.219 27.574 28.738 0.093 0.000 1.320 68 Q HN 1.064 nan 8.270 nan 0.000 0.352 69 G N 0.985 109.812 108.800 0.044 0.000 2.393 69 G HA2 -0.369 3.591 3.960 0.000 0.000 0.304 69 G HA3 -0.369 3.591 3.960 0.000 0.000 0.304 69 G C 0.047 174.861 174.900 -0.143 0.000 0.977 69 G CA 0.805 45.770 45.100 -0.225 0.000 0.803 69 G HN 0.803 nan 8.290 nan 0.000 0.511 70 H N 0.757 119.766 119.070 -0.101 0.000 3.086 70 H HA 0.168 4.724 4.556 0.000 0.000 0.265 70 H C 1.546 176.816 175.328 -0.096 0.000 1.092 70 H CA -0.368 55.647 56.048 -0.055 0.000 1.487 70 H CB 0.359 30.129 29.762 0.014 0.000 1.514 70 H HN 0.097 nan 8.280 nan 0.000 0.497 71 L N 5.769 126.784 121.223 -0.347 0.000 1.963 71 L HA -0.264 4.076 4.340 0.000 0.000 0.220 71 L C 2.158 178.993 176.870 -0.059 0.000 1.076 71 L CA 1.792 56.517 54.840 -0.191 0.000 0.772 71 L CB -0.901 41.065 42.059 -0.155 0.000 0.892 71 L HN 0.503 nan 8.230 nan 0.000 0.435 72 V N -0.045 119.774 119.914 -0.159 0.000 2.261 72 V HA -0.261 3.859 4.120 0.000 0.000 0.246 72 V C 2.655 178.863 176.094 0.191 0.000 1.047 72 V CA 1.747 64.080 62.300 0.054 0.000 1.015 72 V CB -0.746 31.122 31.823 0.074 0.000 0.642 72 V HN 0.359 nan 8.190 nan 0.000 0.446 73 K N 0.379 121.022 120.400 0.405 0.000 2.148 73 K HA 0.029 4.349 4.320 0.000 0.000 0.204 73 K C 2.148 178.788 176.600 0.066 0.000 1.050 73 K CA 1.465 57.905 56.287 0.255 0.000 0.942 73 K CB -0.724 31.920 32.500 0.240 0.000 0.724 73 K HN 0.503 nan 8.250 nan 0.000 0.446 74 A N 0.353 123.170 122.820 -0.004 0.000 2.119 74 A HA 0.097 4.417 4.320 0.000 0.000 0.216 74 A C 2.122 179.714 177.584 0.014 0.000 1.152 74 A CA 1.458 53.350 52.037 -0.242 0.000 0.708 74 A CB -0.160 18.635 19.000 -0.342 0.000 0.805 74 A HN 0.247 nan 8.150 nan 0.000 0.460 75 A N -1.140 121.794 122.820 0.189 0.000 1.924 75 A HA 0.193 4.513 4.320 0.000 0.000 0.211 75 A C 2.015 179.700 177.584 0.168 0.000 1.198 75 A CA 1.121 53.344 52.037 0.310 0.000 0.657 75 A CB -0.713 18.454 19.000 0.278 0.000 0.852 75 A HN 0.553 nan 8.150 nan 0.000 0.454 76 V N 0.196 120.182 119.914 0.121 0.000 3.141 76 V HA -0.093 4.027 4.120 0.000 0.000 0.265 76 V C 2.022 178.168 176.094 0.086 0.000 1.126 76 V CA 1.804 64.161 62.300 0.095 0.000 1.141 76 V CB -0.504 31.370 31.823 0.086 0.000 0.743 76 V HN 0.495 nan 8.190 nan 0.000 0.492 77 E N -0.406 119.832 120.200 0.065 0.000 2.122 77 E HA -0.072 4.278 4.350 0.000 0.000 0.190 77 E C 1.940 178.584 176.600 0.074 0.000 0.977 77 E CA 0.946 57.370 56.400 0.040 0.000 0.820 77 E CB -0.010 29.639 29.700 -0.086 0.000 0.770 77 E HN 0.564 nan 8.360 nan 0.000 0.462 78 L N 0.805 122.097 121.223 0.115 0.000 2.109 78 L HA 0.035 4.375 4.340 0.000 0.000 0.207 78 L C 2.126 179.130 176.870 0.223 0.000 1.086 78 L CA 1.697 56.632 54.840 0.158 0.000 0.760 78 L CB -0.392 41.801 42.059 0.223 0.000 0.910 78 L HN -0.010 nan 8.230 nan 0.000 0.437 79 A N -0.712 122.235 122.820 0.211 0.000 2.067 79 A HA -0.166 4.154 4.320 0.000 0.000 0.219 79 A C 2.373 180.049 177.584 0.154 0.000 1.158 79 A CA 1.493 53.656 52.037 0.210 0.000 0.661 79 A CB -0.547 18.521 19.000 0.113 0.000 0.801 79 A HN 0.419 nan 8.150 nan 0.000 0.452 80 K N 0.267 120.743 120.400 0.127 0.000 2.007 80 K HA -0.145 4.175 4.320 0.000 0.000 0.206 80 K C 1.091 177.758 176.600 0.111 0.000 1.047 80 K CA 1.881 58.225 56.287 0.095 0.000 0.937 80 K CB -0.360 32.187 32.500 0.078 0.000 0.718 80 K HN 0.378 nan 8.250 nan 0.000 0.438 81 D N -0.231 120.243 120.400 0.123 0.000 2.224 81 D HA -0.149 4.491 4.640 0.000 0.000 0.205 81 D C 1.439 177.845 176.300 0.177 0.000 0.965 81 D CA 0.481 54.548 54.000 0.113 0.000 0.852 81 D CB -0.151 40.693 40.800 0.074 0.000 0.947 81 D HN 0.297 nan 8.370 nan 0.000 0.494 82 W N 2.107 123.405 121.300 -0.003 0.000 2.348 82 W HA -0.080 4.580 4.660 0.000 0.000 0.324 82 W C 2.197 178.707 176.519 -0.015 0.000 1.209 82 W CA 0.953 58.290 57.345 -0.014 0.000 1.275 82 W CB -0.657 28.790 29.460 -0.021 0.000 1.175 82 W HN -0.136 nan 8.180 nan 0.000 0.461 83 R N 0.325 120.940 120.500 0.191 0.000 2.189 83 R HA -0.096 4.244 4.340 0.000 0.000 0.223 83 R C 1.806 178.138 176.300 0.053 0.000 1.092 83 R CA 1.895 58.005 56.100 0.016 0.000 0.989 83 R CB -0.718 29.532 30.300 -0.083 0.000 0.876 83 R HN 0.177 nan 8.270 nan 0.000 0.457 84 T N 0.508 115.111 114.554 0.082 0.000 2.781 84 T HA -0.049 4.301 4.350 0.000 0.000 0.252 84 T C 0.441 175.176 174.700 0.059 0.000 1.039 84 T CA 0.361 62.496 62.100 0.058 0.000 1.147 84 T CB -0.288 68.612 68.868 0.054 0.000 0.865 84 T HN 0.221 nan 8.240 nan 0.000 0.423 85 D N 1.104 121.547 120.400 0.073 0.000 2.488 85 D HA 0.021 4.661 4.640 0.000 0.000 0.238 85 D C 1.184 177.517 176.300 0.055 0.000 1.138 85 D CA 0.169 54.202 54.000 0.054 0.000 0.873 85 D CB 0.708 41.537 40.800 0.048 0.000 1.183 85 D HN 0.098 nan 8.370 nan 0.000 0.458 86 R N 2.785 123.305 120.500 0.033 0.000 2.070 86 R HA -0.140 4.200 4.340 0.000 0.000 0.233 86 R C 2.213 178.528 176.300 0.026 0.000 1.137 86 R CA 1.309 57.426 56.100 0.028 0.000 0.945 86 R CB -0.106 30.203 30.300 0.015 0.000 0.845 86 R HN 0.559 nan 8.270 nan 0.000 0.430 87 M N 0.650 120.256 119.600 0.010 0.000 2.065 87 M HA -0.162 4.319 4.480 0.000 0.000 0.259 87 M C 2.366 178.663 176.300 -0.004 0.000 1.069 87 M CA 1.755 57.052 55.300 -0.005 0.000 1.110 87 M CB -1.446 31.140 32.600 -0.023 0.000 1.328 87 M HN 0.119 nan 8.290 nan 0.000 0.405 88 L N -0.094 121.131 121.223 0.002 0.000 1.994 88 L HA -0.158 4.182 4.340 0.000 0.000 0.208 88 L C 2.915 179.858 176.870 0.121 0.000 1.071 88 L CA 1.519 56.356 54.840 -0.004 0.000 0.745 88 L CB -0.785 41.272 42.059 -0.003 0.000 0.892 88 L HN 0.339 nan 8.230 nan 0.000 0.431 89 R N 0.282 120.889 120.500 0.178 0.000 2.261 89 R HA -0.180 4.160 4.340 0.000 0.000 0.236 89 R C 2.193 178.586 176.300 0.154 0.000 1.141 89 R CA 1.031 57.259 56.100 0.213 0.000 1.001 89 R CB 0.054 30.422 30.300 0.112 0.000 0.866 89 R HN 0.253 nan 8.270 nan 0.000 0.468 90 K N 0.900 121.358 120.400 0.097 0.000 1.965 90 K HA -0.124 4.196 4.320 0.000 0.000 0.214 90 K C 0.957 177.605 176.600 0.080 0.000 1.046 90 K CA 0.950 57.274 56.287 0.062 0.000 0.944 90 K CB -0.777 31.739 32.500 0.026 0.000 0.726 90 K HN 0.227 nan 8.250 nan 0.000 0.441 91 L N 2.121 123.385 121.223 0.068 0.000 2.462 91 L HA 0.113 4.453 4.340 0.000 0.000 0.272 91 L C -0.038 176.939 176.870 0.178 0.000 1.166 91 L CA 0.065 54.941 54.840 0.061 0.000 0.880 91 L CB -0.148 41.891 42.059 -0.032 0.000 1.142 91 L HN 0.143 nan 8.230 nan 0.000 0.473 92 E N 2.812 123.107 120.200 0.158 0.000 2.187 92 E HA 0.879 5.229 4.350 0.000 0.000 0.268 92 E C -0.865 175.859 176.600 0.207 0.000 0.896 92 E CA -1.042 55.501 56.400 0.238 0.000 0.766 92 E CB 1.941 31.717 29.700 0.126 0.000 1.142 92 E HN 0.890 nan 8.360 nan 0.000 0.408 93 A N 3.425 126.449 122.820 0.339 0.000 2.610 93 A HA 0.572 4.892 4.320 0.000 0.000 0.291 93 A C -1.594 176.193 177.584 0.338 0.000 1.086 93 A CA -0.879 51.307 52.037 0.249 0.000 0.677 93 A CB 1.436 20.515 19.000 0.132 0.000 1.278 93 A HN 0.606 nan 8.150 nan 0.000 0.414 94 L N 1.159 122.517 121.223 0.226 0.000 2.313 94 L HA 0.518 4.858 4.340 0.000 0.000 0.283 94 L C -1.326 175.671 176.870 0.213 0.000 1.013 94 L CA -0.794 54.162 54.840 0.193 0.000 0.816 94 L CB 1.486 43.601 42.059 0.093 0.000 1.236 94 L HN 0.597 nan 8.230 nan 0.000 0.419 95 L N 3.321 124.678 121.223 0.224 0.000 2.325 95 L HA 0.692 5.032 4.340 0.000 0.000 0.278 95 L C 0.088 177.048 176.870 0.150 0.000 1.023 95 L CA -0.167 54.802 54.840 0.215 0.000 0.811 95 L CB 1.758 43.919 42.059 0.168 0.000 1.249 95 L HN 0.614 nan 8.230 nan 0.000 0.431 96 A N 3.141 126.062 122.820 0.169 0.000 2.363 96 A HA 0.745 5.065 4.320 0.000 0.000 0.296 96 A C -1.089 176.527 177.584 0.054 0.000 1.237 96 A CA -0.470 51.619 52.037 0.086 0.000 0.773 96 A CB 0.877 19.925 19.000 0.079 0.000 1.153 96 A HN 0.387 nan 8.150 nan 0.000 0.473 97 V N 1.682 121.594 119.914 -0.003 0.000 2.513 97 V HA 0.865 4.985 4.120 0.000 0.000 0.299 97 V C 0.386 176.488 176.094 0.014 0.000 1.035 97 V CA 0.189 62.472 62.300 -0.029 0.000 0.889 97 V CB 1.583 33.319 31.823 -0.145 0.000 0.988 97 V HN 1.295 nan 8.190 nan 0.000 0.440 98 A N 3.732 126.569 122.820 0.029 0.000 2.566 98 A HA 0.989 5.309 4.320 0.000 0.000 0.292 98 A C -1.167 176.431 177.584 0.023 0.000 1.112 98 A CA -0.262 51.788 52.037 0.022 0.000 0.707 98 A CB 2.205 21.220 19.000 0.024 0.000 1.302 98 A HN 0.907 nan 8.150 nan 0.000 0.409 99 D N -0.884 119.508 120.400 -0.014 0.000 3.213 99 D HA 0.056 4.696 4.640 0.000 0.000 0.357 99 D C 0.544 176.755 176.300 -0.149 0.000 1.446 99 D CA 0.108 54.087 54.000 -0.036 0.000 0.893 99 D CB -0.078 40.709 40.800 -0.021 0.000 1.466 99 D HN 0.369 nan 8.370 nan 0.000 0.541 100 E N -0.477 119.611 120.200 -0.187 0.000 2.114 100 E HA -0.195 4.155 4.350 0.000 0.000 0.199 100 E C 1.660 177.936 176.600 -0.539 0.000 1.008 100 E CA 3.708 59.869 56.400 -0.397 0.000 0.810 100 E CB -0.257 29.323 29.700 -0.201 0.000 0.739 100 E HN 0.565 nan 8.360 nan 0.000 0.456 101 T N -3.825 110.551 114.554 -0.296 0.000 2.978 101 T HA 0.603 4.953 4.350 0.000 0.000 0.248 101 T C 0.369 174.978 174.700 -0.152 0.000 1.018 101 T CA 0.064 62.027 62.100 -0.228 0.000 1.026 101 T CB 0.652 69.428 68.868 -0.154 0.000 1.032 101 T HN 0.209 nan 8.240 nan 0.000 0.485 102 A N 0.400 123.148 122.820 -0.121 0.000 2.604 102 A HA 0.708 5.028 4.320 0.000 0.000 0.295 102 A C -1.058 176.503 177.584 -0.037 0.000 1.067 102 A CA -0.758 51.239 52.037 -0.066 0.000 0.683 102 A CB 1.495 20.462 19.000 -0.055 0.000 1.281 102 A HN 0.185 nan 8.150 nan 0.000 0.407 103 S N 0.257 115.948 115.700 -0.014 0.000 2.473 103 S HA 0.747 5.218 4.470 0.000 0.000 0.307 103 S C -0.579 174.024 174.600 0.004 0.000 1.094 103 S CA -0.447 57.754 58.200 0.002 0.000 1.070 103 S CB 0.814 64.021 63.200 0.013 0.000 1.019 103 S HN 1.258 nan 8.310 nan 0.000 0.480 104 L N 0.503 121.730 121.223 0.007 0.000 2.389 104 L HA 0.779 5.119 4.340 0.000 0.000 0.249 104 L C -1.220 175.654 176.870 0.008 0.000 1.083 104 L CA -1.062 53.782 54.840 0.007 0.000 0.876 104 L CB 0.555 42.620 42.059 0.010 0.000 1.489 104 L HN 0.321 nan 8.230 nan 0.000 0.412 105 I N 1.339 121.915 120.570 0.009 0.000 2.607 105 I HA 0.548 4.718 4.170 0.000 0.000 0.305 105 I C -0.565 175.564 176.117 0.021 0.000 0.995 105 I CA -0.478 60.832 61.300 0.016 0.000 1.148 105 I CB 1.705 39.709 38.000 0.006 0.000 1.323 105 I HN 0.544 nan 8.210 nan 0.000 0.461 106 I N 3.523 124.124 120.570 0.052 0.000 2.497 106 I HA 0.198 4.368 4.170 0.000 0.000 0.284 106 I C 0.040 176.219 176.117 0.103 0.000 1.060 106 I CA -0.298 61.061 61.300 0.097 0.000 1.071 106 I CB 2.090 40.175 38.000 0.141 0.000 1.216 106 I HN 0.646 nan 8.210 nan 0.000 0.442 107 T N 0.844 115.320 114.554 -0.129 0.000 2.948 107 T HA 0.446 4.796 4.350 0.000 0.000 0.285 107 T C 1.090 175.147 174.700 -1.071 0.000 1.019 107 T CA -0.457 61.386 62.100 -0.429 0.000 1.013 107 T CB 1.894 70.598 68.868 -0.274 0.000 1.117 107 T HN 0.607 nan 8.240 nan 0.000 0.533 108 G N 0.188 108.125 108.800 -1.439 0.000 2.990 108 G HA2 0.065 4.025 3.960 0.000 0.000 0.206 108 G HA3 0.065 4.025 3.960 0.000 0.000 0.206 108 G C 0.302 174.710 174.900 -0.820 0.000 1.169 108 G CA -0.363 43.657 45.100 -1.801 0.000 0.819 108 G HN 0.745 nan 8.290 nan 0.000 0.517 109 N N 0.141 118.523 118.700 -0.529 0.000 2.535 109 N HA 0.347 5.087 4.740 0.000 0.000 0.294 109 N C 1.175 176.565 175.510 -0.200 0.000 1.408 109 N CA 0.264 53.142 53.050 -0.288 0.000 0.927 109 N CB 0.843 39.206 38.487 -0.207 0.000 1.276 109 N HN 0.102 nan 8.380 nan 0.000 0.505 110 G N 0.780 109.462 108.800 -0.196 0.000 2.439 110 G HA2 -0.314 3.646 3.960 0.000 0.000 0.305 110 G HA3 -0.314 3.646 3.960 0.000 0.000 0.305 110 G C -0.394 174.467 174.900 -0.066 0.000 0.966 110 G CA 0.589 45.639 45.100 -0.083 0.000 0.890 110 G HN 0.448 nan 8.290 nan 0.000 0.513 111 D N -0.705 119.635 120.400 -0.098 0.000 2.344 111 D HA 0.500 5.140 4.640 0.000 0.000 0.239 111 D C -0.071 176.203 176.300 -0.042 0.000 1.064 111 D CA -0.466 53.495 54.000 -0.066 0.000 0.829 111 D CB 1.589 42.339 40.800 -0.083 0.000 1.129 111 D HN -0.001 nan 8.370 nan 0.000 0.506 112 V N 5.042 124.949 119.914 -0.011 0.000 2.239 112 V HA 0.238 4.358 4.120 0.000 0.000 0.267 112 V C 0.155 176.251 176.094 0.004 0.000 1.056 112 V CA -0.729 61.576 62.300 0.008 0.000 0.830 112 V CB 0.933 32.775 31.823 0.031 0.000 1.090 112 V HN 0.386 nan 8.190 nan 0.000 0.459 113 V N 3.664 123.576 119.914 -0.004 0.000 2.834 113 V HA 0.327 4.447 4.120 0.000 0.000 0.301 113 V C 0.260 176.355 176.094 0.002 0.000 1.066 113 V CA -0.275 62.022 62.300 -0.005 0.000 1.052 113 V CB 1.579 33.394 31.823 -0.013 0.000 1.021 113 V HN 0.894 nan 8.190 nan 0.000 0.480 114 Q N 4.206 124.007 119.800 0.002 0.000 3.244 114 Q HA 0.326 4.666 4.340 0.000 0.000 0.249 114 Q C -2.415 173.587 176.000 0.003 0.000 0.951 114 Q CA -1.540 54.266 55.803 0.004 0.000 0.740 114 Q CB 1.290 30.032 28.738 0.007 0.000 1.334 114 Q HN 0.667 nan 8.270 nan 0.000 0.448 115 P HA -0.160 nan 4.420 nan 0.000 0.271 115 P C 0.355 177.657 177.300 0.003 0.000 1.197 115 P CA 0.275 63.375 63.100 -0.000 0.000 0.777 115 P CB 1.019 32.718 31.700 -0.001 0.000 0.827 116 E N 1.432 121.633 120.200 0.002 0.000 1.916 116 E HA -0.229 4.121 4.350 0.000 0.000 0.229 116 E C 1.347 177.952 176.600 0.009 0.000 0.921 116 E CA 1.768 58.171 56.400 0.005 0.000 0.879 116 E CB -0.680 29.023 29.700 0.004 0.000 0.807 116 E HN 0.515 nan 8.360 nan 0.000 0.586 117 N N 1.789 120.496 118.700 0.011 0.000 2.586 117 N HA -0.082 4.658 4.740 0.000 0.000 0.206 117 N C -0.573 174.949 175.510 0.021 0.000 1.377 117 N CA 0.847 53.907 53.050 0.017 0.000 0.871 117 N CB 0.020 38.517 38.487 0.017 0.000 1.107 117 N HN 0.246 nan 8.380 nan 0.000 0.462 118 D N -0.476 119.934 120.400 0.016 0.000 3.099 118 D HA -0.160 4.480 4.640 0.000 0.000 0.213 118 D C -0.624 175.687 176.300 0.018 0.000 1.121 118 D CA 0.363 54.373 54.000 0.018 0.000 0.951 118 D CB -1.201 39.615 40.800 0.025 0.000 1.102 118 D HN 0.251 nan 8.370 nan 0.000 0.423 119 L N 1.292 122.524 121.223 0.014 0.000 2.295 119 L HA 0.441 4.781 4.340 0.000 0.000 0.288 119 L C -0.163 176.710 176.870 0.005 0.000 1.079 119 L CA -0.083 54.763 54.840 0.011 0.000 0.830 119 L CB 0.236 42.300 42.059 0.008 0.000 1.200 119 L HN 0.071 nan 8.230 nan 0.000 0.438 120 I N 5.195 125.769 120.570 0.006 0.000 2.392 120 I HA 0.591 4.761 4.170 0.000 0.000 0.295 120 I C 0.190 176.306 176.117 -0.001 0.000 0.985 120 I CA -0.459 60.843 61.300 0.004 0.000 1.221 120 I CB 1.609 39.615 38.000 0.011 0.000 1.366 120 I HN 0.774 nan 8.210 nan 0.000 0.467 121 A N 8.145 130.960 122.820 -0.008 0.000 3.158 121 A HA 0.497 4.817 4.320 0.000 0.000 0.302 121 A C -0.404 177.167 177.584 -0.021 0.000 1.162 121 A CA -0.469 51.560 52.037 -0.014 0.000 0.824 121 A CB 0.076 19.063 19.000 -0.022 0.000 1.322 121 A HN 0.700 nan 8.150 nan 0.000 0.510 122 I N -0.883 119.683 120.570 -0.008 0.000 3.078 122 I HA 0.943 5.113 4.170 0.000 0.000 0.318 122 I C 0.573 176.687 176.117 -0.005 0.000 1.016 122 I CA -0.076 61.220 61.300 -0.007 0.000 1.130 122 I CB 1.599 39.606 38.000 0.012 0.000 1.397 122 I HN 1.276 nan 8.210 nan 0.000 0.570 123 G N 2.071 110.868 108.800 -0.004 0.000 2.662 123 G HA2 -0.177 3.783 3.960 0.000 0.000 0.686 123 G HA3 -0.177 3.783 3.960 0.000 0.000 0.686 123 G C 0.309 175.218 174.900 0.014 0.000 1.271 123 G CA -0.055 45.048 45.100 0.005 0.000 0.816 123 G HN 1.394 nan 8.290 nan 0.000 0.608 124 S N -0.643 115.085 115.700 0.046 0.000 2.402 124 S HA 0.015 4.485 4.470 0.000 0.000 0.233 124 S C 2.340 177.026 174.600 0.143 0.000 1.030 124 S CA 2.156 60.416 58.200 0.099 0.000 1.003 124 S CB -0.275 63.031 63.200 0.177 0.000 0.813 124 S HN 2.228 nan 8.310 nan 0.000 0.477 125 G N 0.248 109.148 108.800 0.166 0.000 3.042 125 G HA2 0.414 4.374 3.960 0.000 0.000 0.212 125 G HA3 0.414 4.374 3.960 0.000 0.000 0.212 125 G C 1.194 176.140 174.900 0.076 0.000 1.166 125 G CA 0.233 45.505 45.100 0.287 0.000 0.767 125 G HN 0.619 nan 8.290 nan 0.000 0.546 126 G N 2.121 110.906 108.800 -0.025 0.000 2.574 126 G HA2 -0.242 3.718 3.960 0.000 0.000 0.220 126 G HA3 -0.242 3.718 3.960 0.000 0.000 0.220 126 G C 0.051 174.865 174.900 -0.144 0.000 1.173 126 G CA 1.360 46.420 45.100 -0.066 0.000 0.772 126 G HN 0.392 nan 8.290 nan 0.000 0.585 127 P HA -0.151 nan 4.420 nan 0.000 0.214 127 P C 1.340 178.477 177.300 -0.272 0.000 1.163 127 P CA 1.420 64.310 63.100 -0.350 0.000 0.889 127 P CB -0.204 31.171 31.700 -0.542 0.000 0.790 128 Y N 0.098 120.405 120.300 0.012 0.000 2.081 128 Y HA -0.203 4.347 4.550 0.000 0.000 0.280 128 Y C 2.640 178.545 175.900 0.009 0.000 1.163 128 Y CA 0.995 59.102 58.100 0.012 0.000 1.135 128 Y CB -2.033 36.435 38.460 0.013 0.000 0.970 128 Y HN -0.091 nan 8.280 nan 0.000 0.498 129 A N -0.073 122.822 122.820 0.125 0.000 1.908 129 A HA -0.325 3.995 4.320 0.000 0.000 0.218 129 A C 2.302 179.906 177.584 0.033 0.000 1.181 129 A CA 2.073 54.151 52.037 0.068 0.000 0.627 129 A CB -0.989 18.036 19.000 0.040 0.000 0.818 129 A HN 0.594 nan 8.150 nan 0.000 0.445 130 Q N -0.676 119.125 119.800 0.003 0.000 2.084 130 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 130 Q C 2.212 178.217 176.000 0.008 0.000 0.978 130 Q CA 1.623 57.422 55.803 -0.006 0.000 0.844 130 Q CB -0.362 28.357 28.738 -0.031 0.000 0.898 130 Q HN 0.614 nan 8.270 nan 0.000 0.426 131 A N 0.674 123.506 122.820 0.020 0.000 1.908 131 A HA -0.160 4.160 4.320 0.000 0.000 0.218 131 A C 2.232 179.840 177.584 0.040 0.000 1.181 131 A CA 1.828 53.886 52.037 0.035 0.000 0.627 131 A CB -0.952 18.087 19.000 0.064 0.000 0.818 131 A HN 0.567 nan 8.150 nan 0.000 0.445 132 A N -0.262 122.588 122.820 0.050 0.000 1.854 132 A HA 0.243 4.563 4.320 0.000 0.000 0.214 132 A C 2.544 180.144 177.584 0.027 0.000 1.192 132 A CA 1.955 54.017 52.037 0.042 0.000 0.611 132 A CB -1.175 17.855 19.000 0.051 0.000 0.832 132 A HN 1.110 nan 8.150 nan 0.000 0.442 133 A N -0.214 122.619 122.820 0.022 0.000 1.948 133 A HA -0.216 4.104 4.320 0.000 0.000 0.220 133 A C 2.174 179.766 177.584 0.013 0.000 1.177 133 A CA 2.357 54.402 52.037 0.013 0.000 0.636 133 A CB -0.480 18.525 19.000 0.008 0.000 0.815 133 A HN 0.478 nan 8.150 nan 0.000 0.449 134 R N 0.053 120.561 120.500 0.014 0.000 2.088 134 R HA -0.060 4.280 4.340 0.000 0.000 0.232 134 R C 2.303 178.611 176.300 0.013 0.000 1.136 134 R CA 2.187 58.294 56.100 0.012 0.000 0.926 134 R CB -1.135 29.172 30.300 0.011 0.000 0.837 134 R HN 0.391 nan 8.270 nan 0.000 0.429 135 A N 0.209 123.039 122.820 0.016 0.000 1.927 135 A HA -0.188 4.132 4.320 0.000 0.000 0.220 135 A C 2.105 179.697 177.584 0.013 0.000 1.185 135 A CA 1.853 53.899 52.037 0.015 0.000 0.639 135 A CB -0.732 18.279 19.000 0.019 0.000 0.820 135 A HN 0.324 nan 8.150 nan 0.000 0.451 136 L N -1.583 119.648 121.223 0.013 0.000 2.072 136 L HA 0.005 4.345 4.340 0.000 0.000 0.205 136 L C 2.167 179.043 176.870 0.010 0.000 1.079 136 L CA 1.246 56.092 54.840 0.011 0.000 0.752 136 L CB -0.736 41.329 42.059 0.010 0.000 0.906 136 L HN 0.412 nan 8.230 nan 0.000 0.436 137 L N -0.847 120.382 121.223 0.011 0.000 2.633 137 L HA -0.095 4.245 4.340 0.000 0.000 0.235 137 L C 1.619 178.496 176.870 0.012 0.000 1.163 137 L CA 1.462 56.309 54.840 0.012 0.000 0.859 137 L CB -0.450 41.617 42.059 0.013 0.000 0.973 137 L HN 0.348 nan 8.230 nan 0.000 0.451 138 E N -1.804 118.402 120.200 0.011 0.000 2.601 138 E HA 0.194 4.544 4.350 0.000 0.000 0.219 138 E C 0.088 176.693 176.600 0.009 0.000 0.964 138 E CA -0.002 56.404 56.400 0.010 0.000 1.050 138 E CB 0.437 30.143 29.700 0.010 0.000 1.068 138 E HN 0.351 nan 8.360 nan 0.000 0.496 139 N N 0.656 119.362 118.700 0.009 0.000 2.301 139 N HA 0.038 4.778 4.740 0.000 0.000 0.247 139 N C -0.754 174.760 175.510 0.007 0.000 1.347 139 N CA 0.290 53.344 53.050 0.008 0.000 0.844 139 N CB 1.624 40.116 38.487 0.008 0.000 1.332 139 N HN 0.082 nan 8.380 nan 0.000 0.494 140 T N -2.741 111.817 114.554 0.007 0.000 2.889 140 T HA 0.333 4.683 4.350 0.000 0.000 0.315 140 T C -0.190 174.514 174.700 0.006 0.000 1.291 140 T CA -0.534 61.569 62.100 0.006 0.000 1.028 140 T CB 2.282 71.153 68.868 0.005 0.000 1.235 140 T HN -0.263 nan 8.240 nan 0.000 0.491 141 E N 1.403 121.607 120.200 0.005 0.000 2.437 141 E HA 0.248 4.598 4.350 0.000 0.000 0.189 141 E C 0.641 177.245 176.600 0.007 0.000 1.054 141 E CA -0.179 56.225 56.400 0.006 0.000 0.874 141 E CB -0.069 29.634 29.700 0.005 0.000 1.011 141 E HN 0.605 nan 8.360 nan 0.000 0.474 142 L N 1.760 122.985 121.223 0.005 0.000 2.516 142 L HA -0.060 4.280 4.340 0.000 0.000 0.288 142 L C 1.226 178.099 176.870 0.005 0.000 1.246 142 L CA 0.153 54.994 54.840 0.001 0.000 0.844 142 L CB 0.134 42.192 42.059 -0.001 0.000 1.106 142 L HN 0.055 nan 8.230 nan 0.000 0.509 143 S N 1.392 117.092 115.700 -0.001 0.000 2.681 143 S HA 0.422 4.892 4.470 0.000 0.000 0.270 143 S C 1.027 175.627 174.600 -0.000 0.000 1.209 143 S CA -0.278 57.925 58.200 0.005 0.000 0.988 143 S CB 1.451 64.640 63.200 -0.018 0.000 1.006 143 S HN 0.685 nan 8.310 nan 0.000 0.558 144 A N 1.205 124.034 122.820 0.016 0.000 1.859 144 A HA -0.175 4.145 4.320 0.000 0.000 0.217 144 A C 2.293 179.865 177.584 -0.019 0.000 1.198 144 A CA 2.001 54.047 52.037 0.016 0.000 0.629 144 A CB -1.161 17.873 19.000 0.057 0.000 0.830 144 A HN 0.949 nan 8.150 nan 0.000 0.446 145 R N -0.238 120.230 120.500 -0.053 0.000 2.091 145 R HA -0.194 4.146 4.340 0.000 0.000 0.238 145 R C 2.037 178.300 176.300 -0.061 0.000 1.136 145 R CA 1.953 58.011 56.100 -0.070 0.000 0.959 145 R CB -0.328 29.910 30.300 -0.103 0.000 0.856 145 R HN 0.691 nan 8.270 nan 0.000 0.437 146 E N 0.081 120.251 120.200 -0.050 0.000 2.110 146 E HA -0.172 4.178 4.350 0.000 0.000 0.193 146 E C 1.982 178.565 176.600 -0.030 0.000 0.988 146 E CA 1.215 57.593 56.400 -0.037 0.000 0.804 146 E CB 0.037 29.721 29.700 -0.027 0.000 0.745 146 E HN 0.319 nan 8.360 nan 0.000 0.458 147 I N 1.003 121.559 120.570 -0.023 0.000 2.142 147 I HA -0.235 3.935 4.170 0.000 0.000 0.240 147 I C 2.505 178.605 176.117 -0.029 0.000 1.078 147 I CA 1.244 62.535 61.300 -0.016 0.000 1.343 147 I CB -1.513 36.484 38.000 -0.005 0.000 1.046 147 I HN 0.060 nan 8.210 nan 0.000 0.405 148 A N 0.608 123.403 122.820 -0.042 0.000 1.859 148 A HA -0.230 4.090 4.320 0.000 0.000 0.217 148 A C 2.268 179.781 177.584 -0.118 0.000 1.198 148 A CA 1.763 53.760 52.037 -0.067 0.000 0.629 148 A CB -0.677 18.282 19.000 -0.069 0.000 0.830 148 A HN 0.398 nan 8.150 nan 0.000 0.446 149 E N -0.044 120.074 120.200 -0.136 0.000 2.038 149 E HA -0.211 4.139 4.350 0.000 0.000 0.195 149 E C 2.092 178.633 176.600 -0.099 0.000 1.000 149 E CA 1.686 57.970 56.400 -0.193 0.000 0.803 149 E CB -0.327 29.304 29.700 -0.115 0.000 0.750 149 E HN 0.672 nan 8.360 nan 0.000 0.448 150 K N 0.308 120.687 120.400 -0.036 0.000 2.057 150 K HA -0.081 4.239 4.320 0.000 0.000 0.207 150 K C 2.178 178.789 176.600 0.018 0.000 1.049 150 K CA 1.093 57.385 56.287 0.008 0.000 0.931 150 K CB -0.142 32.363 32.500 0.008 0.000 0.714 150 K HN 0.049 nan 8.250 nan 0.000 0.440 151 A N 1.756 124.574 122.820 -0.003 0.000 1.858 151 A HA -0.167 4.153 4.320 0.000 0.000 0.216 151 A C 2.121 179.717 177.584 0.021 0.000 1.190 151 A CA 1.197 53.242 52.037 0.012 0.000 0.617 151 A CB -0.792 18.208 19.000 0.000 0.000 0.827 151 A HN 0.273 nan 8.150 nan 0.000 0.443 152 L N -0.667 120.540 121.223 -0.026 0.000 2.127 152 L HA -0.226 4.114 4.340 0.000 0.000 0.211 152 L C 1.821 178.740 176.870 0.083 0.000 1.089 152 L CA 1.985 56.813 54.840 -0.019 0.000 0.757 152 L CB -0.439 41.503 42.059 -0.195 0.000 0.899 152 L HN 0.374 nan 8.230 nan 0.000 0.434 153 D N -0.223 120.254 120.400 0.128 0.000 2.144 153 D HA -0.145 4.495 4.640 0.000 0.000 0.200 153 D C 2.085 178.492 176.300 0.178 0.000 0.978 153 D CA 0.976 55.125 54.000 0.249 0.000 0.833 153 D CB 0.079 41.046 40.800 0.278 0.000 0.961 153 D HN 0.250 nan 8.370 nan 0.000 0.470 154 I N 1.323 121.961 120.570 0.114 0.000 2.226 154 I HA -0.187 3.983 4.170 0.000 0.000 0.245 154 I C 2.378 178.537 176.117 0.071 0.000 1.100 154 I CA 0.686 62.040 61.300 0.090 0.000 1.374 154 I CB -0.622 37.421 38.000 0.071 0.000 1.057 154 I HN -0.111 nan 8.210 nan 0.000 0.413 155 A N 0.147 123.016 122.820 0.082 0.000 1.902 155 A HA -0.122 4.198 4.320 0.000 0.000 0.217 155 A C 2.462 180.054 177.584 0.013 0.000 1.181 155 A CA 1.826 53.923 52.037 0.099 0.000 0.623 155 A CB -1.506 17.571 19.000 0.128 0.000 0.818 155 A HN 0.446 nan 8.150 nan 0.000 0.443 156 G N -0.837 107.923 108.800 -0.067 0.000 2.471 156 G HA2 -0.125 3.835 3.960 0.000 0.000 0.219 156 G HA3 -0.125 3.835 3.960 0.000 0.000 0.219 156 G C 0.980 175.811 174.900 -0.116 0.000 1.125 156 G CA 1.057 45.994 45.100 -0.271 0.000 0.775 156 G HN 0.473 nan 8.290 nan 0.000 0.548 157 D N -0.047 120.391 120.400 0.063 0.000 2.305 157 D HA 0.101 4.741 4.640 0.000 0.000 0.206 157 D C 2.287 178.571 176.300 -0.026 0.000 0.974 157 D CA 0.199 54.267 54.000 0.112 0.000 0.871 157 D CB 0.464 41.339 40.800 0.125 0.000 0.947 157 D HN 0.380 nan 8.370 nan 0.000 0.516 158 I N -0.171 120.332 120.570 -0.111 0.000 2.899 158 I HA -0.004 4.166 4.170 0.000 0.000 0.257 158 I C 1.060 176.986 176.117 -0.318 0.000 1.115 158 I CA 0.011 61.146 61.300 -0.275 0.000 1.451 158 I CB 0.478 38.195 38.000 -0.471 0.000 1.251 158 I HN -0.069 nan 8.210 nan 0.000 0.456 159 C N 3.186 122.339 119.300 -0.244 0.000 2.651 159 C HA 0.094 4.554 4.460 0.000 0.000 0.410 159 C C 1.987 176.910 174.990 -0.111 0.000 1.372 159 C CA -0.557 58.398 59.018 -0.104 0.000 1.707 159 C CB -0.410 27.400 27.740 0.115 0.000 2.501 159 C HN 0.342 nan 8.230 nan 0.000 0.598 160 I N 5.226 125.670 120.570 -0.209 0.000 2.916 160 I HA -0.034 4.136 4.170 0.000 0.000 0.267 160 I C 0.934 176.831 176.117 -0.366 0.000 1.263 160 I CA 1.480 62.583 61.300 -0.327 0.000 1.471 160 I CB -0.701 37.013 38.000 -0.476 0.000 1.089 160 I HN 0.770 nan 8.210 nan 0.000 0.468 161 Y N -0.422 119.884 120.300 0.011 0.000 2.507 161 Y HA 0.225 4.775 4.550 0.000 0.000 0.254 161 Y C 0.801 176.702 175.900 0.002 0.000 1.171 161 Y CA -0.351 57.756 58.100 0.011 0.000 1.238 161 Y CB 0.071 38.544 38.460 0.022 0.000 1.148 161 Y HN -0.140 nan 8.280 nan 0.000 0.525 162 T N 1.576 116.183 114.554 0.088 0.000 2.863 162 T HA 0.371 4.721 4.350 0.000 0.000 0.285 162 T C -0.313 174.350 174.700 -0.061 0.000 1.009 162 T CA -0.850 61.267 62.100 0.029 0.000 0.989 162 T CB 1.415 70.300 68.868 0.028 0.000 1.004 162 T HN 0.250 nan 8.240 nan 0.000 0.455 163 N N 0.384 119.040 118.700 -0.073 0.000 2.813 163 N HA 0.332 5.072 4.740 0.000 0.000 0.320 163 N C -0.271 175.051 175.510 -0.314 0.000 1.315 163 N CA -0.752 52.225 53.050 -0.121 0.000 0.871 163 N CB 0.195 38.696 38.487 0.024 0.000 1.241 163 N HN 0.519 nan 8.380 nan 0.000 0.602 164 H N -2.029 117.005 119.070 -0.060 0.000 2.505 164 H HA 0.304 4.860 4.556 0.000 0.000 0.289 164 H C -0.996 174.054 175.328 -0.463 0.000 1.052 164 H CA -0.582 55.305 56.048 -0.267 0.000 1.156 164 H CB -0.498 29.161 29.762 -0.172 0.000 1.507 164 H HN 0.401 nan 8.280 nan 0.000 0.548 165 F N 2.674 122.464 119.950 -0.267 0.000 2.438 165 F HA 0.236 4.763 4.527 0.000 0.000 0.356 165 F C -0.164 175.528 175.800 -0.180 0.000 1.099 165 F CA -0.496 57.393 58.000 -0.185 0.000 1.185 165 F CB 0.264 39.226 39.000 -0.064 0.000 1.115 165 F HN 0.177 nan 8.300 nan 0.000 0.526 166 H N 3.061 121.846 119.070 -0.476 0.000 2.710 166 H HA 0.557 5.113 4.556 0.000 0.000 0.361 166 H C -0.744 174.406 175.328 -0.296 0.000 1.175 166 H CA -1.251 54.654 56.048 -0.238 0.000 1.206 166 H CB 2.036 31.706 29.762 -0.152 0.000 1.750 166 H HN 0.488 nan 8.280 nan 0.000 0.553 167 T N 2.358 116.955 114.554 0.072 0.000 3.293 167 T HA 0.403 4.753 4.350 0.000 0.000 0.320 167 T C -0.357 174.359 174.700 0.027 0.000 0.995 167 T CA -0.450 61.680 62.100 0.052 0.000 1.041 167 T CB 0.663 69.621 68.868 0.150 0.000 1.058 167 T HN 0.255 nan 8.240 nan 0.000 0.453 168 I N 2.494 123.062 120.570 -0.002 0.000 2.603 168 I HA 0.596 4.766 4.170 0.000 0.000 0.300 168 I C -0.268 175.847 176.117 -0.004 0.000 1.017 168 I CA -0.715 60.575 61.300 -0.017 0.000 1.098 168 I CB 1.856 39.829 38.000 -0.045 0.000 1.279 168 I HN 0.338 nan 8.210 nan 0.000 0.437 169 E N 3.826 124.025 120.200 -0.001 0.000 2.265 169 E HA 0.357 4.707 4.350 0.000 0.000 0.262 169 E C -1.221 175.386 176.600 0.012 0.000 0.889 169 E CA -0.559 55.845 56.400 0.008 0.000 0.789 169 E CB 2.316 32.023 29.700 0.011 0.000 1.221 169 E HN 0.534 nan 8.360 nan 0.000 0.414 170 E N 2.164 122.372 120.200 0.015 0.000 2.232 170 E HA 0.611 4.961 4.350 0.000 0.000 0.265 170 E C -1.303 175.339 176.600 0.071 0.000 1.001 170 E CA -0.826 55.593 56.400 0.031 0.000 0.870 170 E CB 1.156 30.851 29.700 -0.008 0.000 1.175 170 E HN 0.181 nan 8.360 nan 0.000 0.407 171 L N 1.707 123.007 121.223 0.129 0.000 2.470 171 L HA 0.459 4.799 4.340 0.000 0.000 0.268 171 L C -1.566 175.464 176.870 0.266 0.000 0.964 171 L CA -0.113 54.831 54.840 0.173 0.000 0.839 171 L CB 2.184 44.346 42.059 0.172 0.000 1.276 171 L HN 0.443 nan 8.230 nan 0.000 0.403 172 S N 3.696 119.530 115.700 0.223 0.000 2.456 172 S HA 0.471 4.941 4.470 0.000 0.000 0.316 172 S C -0.315 174.358 174.600 0.122 0.000 1.089 172 S CA -0.276 58.020 58.200 0.159 0.000 1.101 172 S CB 0.751 64.055 63.200 0.172 0.000 0.995 172 S HN 0.674 nan 8.310 nan 0.000 0.468 173 Y N 1.159 121.433 120.300 -0.043 0.000 2.550 173 Y HA 0.578 5.128 4.550 0.000 0.000 0.275 173 Y C 0.168 176.025 175.900 -0.072 0.000 1.148 173 Y CA -0.837 57.239 58.100 -0.040 0.000 1.200 173 Y CB -0.337 38.110 38.460 -0.021 0.000 1.299 173 Y HN 0.392 nan 8.280 nan 0.000 0.509 174 K N 0.000 119.986 120.400 -0.690 0.000 2.780 174 K HA 0.000 4.320 4.320 0.000 0.000 0.191 174 K CA 0.000 56.012 56.287 -0.459 0.000 0.838 174 K CB 0.000 32.331 32.500 -0.282 0.000 1.064 174 K HN 0.000 nan 8.250 nan 0.000 0.543