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 1ht2_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 0.000 174.719 174.700 0.032 0.000 1.109 1 T CA 0.000 62.123 62.100 0.038 0.000 1.349 1 T CB 0.000 68.857 68.868 -0.019 0.000 0.612 2 T N 4.972 119.535 114.554 0.015 0.000 2.971 2 T HA 0.640 4.990 4.350 -0.000 0.000 0.304 2 T C -1.016 173.671 174.700 -0.021 0.000 1.038 2 T CA -0.751 61.353 62.100 0.007 0.000 1.007 2 T CB 1.021 69.908 68.868 0.031 0.000 1.055 2 T HN 0.632 nan 8.240 nan 0.000 0.451 3 I N 3.570 124.124 120.570 -0.027 0.000 2.418 3 I HA 0.516 4.686 4.170 -0.000 0.000 0.287 3 I C -0.378 175.724 176.117 -0.024 0.000 1.008 3 I CA -0.914 60.366 61.300 -0.033 0.000 1.104 3 I CB 1.510 39.496 38.000 -0.022 0.000 1.264 3 I HN 0.375 nan 8.210 nan 0.000 0.438 4 V N 4.126 124.018 119.914 -0.036 0.000 2.628 4 V HA 0.629 4.749 4.120 -0.000 0.000 0.306 4 V C 0.055 176.136 176.094 -0.022 0.000 1.045 4 V CA -0.672 61.610 62.300 -0.030 0.000 0.905 4 V CB 2.057 33.854 31.823 -0.043 0.000 0.997 4 V HN 0.797 nan 8.190 nan 0.000 0.436 5 S N 2.762 118.458 115.700 -0.007 0.000 2.779 5 S HA 0.702 5.172 4.470 -0.000 0.000 0.293 5 S C -0.997 173.611 174.600 0.013 0.000 1.150 5 S CA -0.363 57.841 58.200 0.005 0.000 1.057 5 S CB 1.186 64.396 63.200 0.016 0.000 1.021 5 S HN 0.531 nan 8.310 nan 0.000 0.485 6 V N 5.315 125.238 119.914 0.016 0.000 2.630 6 V HA 0.675 4.795 4.120 -0.000 0.000 0.305 6 V C 0.244 176.366 176.094 0.048 0.000 1.046 6 V CA -0.898 61.416 62.300 0.025 0.000 0.934 6 V CB 1.811 33.643 31.823 0.014 0.000 1.003 6 V HN 0.833 nan 8.190 nan 0.000 0.451 7 R N 3.191 123.727 120.500 0.059 0.000 2.750 7 R HA 0.865 5.205 4.340 -0.000 0.000 0.281 7 R C -0.872 175.477 176.300 0.083 0.000 0.972 7 R CA -0.786 55.370 56.100 0.094 0.000 0.912 7 R CB 1.817 32.181 30.300 0.106 0.000 1.187 7 R HN 0.861 nan 8.270 nan 0.000 0.464 8 R N 2.959 123.516 120.500 0.094 0.000 3.513 8 R HA 0.046 4.386 4.340 -0.000 0.000 0.243 8 R C -1.483 174.831 176.300 0.024 0.000 1.033 8 R CA -0.529 55.608 56.100 0.061 0.000 1.083 8 R CB 0.608 30.939 30.300 0.052 0.000 1.246 8 R HN 0.974 nan 8.270 nan 0.000 0.526 9 N N 2.542 121.227 118.700 -0.025 0.000 2.629 9 N HA -0.197 4.543 4.740 -0.000 0.000 0.278 9 N C 0.516 175.778 175.510 -0.413 0.000 1.102 9 N CA 1.761 54.737 53.050 -0.125 0.000 0.759 9 N CB -1.073 37.386 38.487 -0.047 0.000 0.911 9 N HN 1.109 nan 8.380 nan 0.000 0.553 10 G N 0.354 108.766 108.800 -0.648 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 -0.436 173.611 174.900 -1.422 0.000 1.004 10 G CA 0.844 44.962 45.100 -1.637 0.000 0.870 10 G HN 0.916 nan 8.290 nan 0.000 0.510 11 H N -1.741 117.048 119.070 -0.469 0.000 3.108 11 H HA 0.528 5.084 4.556 -0.000 0.000 0.329 11 H C -0.946 174.393 175.328 0.018 0.000 0.978 11 H CA -0.538 55.413 56.048 -0.162 0.000 1.413 11 H CB 1.760 31.453 29.762 -0.114 0.000 1.670 11 H HN 0.207 nan 8.280 nan 0.000 0.512 12 V N 4.932 124.991 119.914 0.241 0.000 2.531 12 V HA 0.595 4.715 4.120 -0.000 0.000 0.301 12 V C -0.475 175.694 176.094 0.125 0.000 1.034 12 V CA -0.620 61.793 62.300 0.189 0.000 0.865 12 V CB 1.735 33.693 31.823 0.224 0.000 0.995 12 V HN 0.548 nan 8.190 nan 0.000 0.424 13 V N 5.290 125.248 119.914 0.073 0.000 3.074 13 V HA 0.747 4.867 4.120 -0.000 0.000 0.314 13 V C -0.906 175.201 176.094 0.021 0.000 1.117 13 V CA -0.768 61.554 62.300 0.038 0.000 1.014 13 V CB 2.335 34.161 31.823 0.005 0.000 1.057 13 V HN 0.718 nan 8.190 nan 0.000 0.438 14 I N 2.185 122.759 120.570 0.008 0.000 2.512 14 I HA 0.765 4.935 4.170 -0.000 0.000 0.287 14 I C -0.187 175.916 176.117 -0.023 0.000 1.069 14 I CA -0.696 60.604 61.300 -0.000 0.000 1.056 14 I CB 1.858 39.868 38.000 0.017 0.000 1.229 14 I HN 1.019 nan 8.210 nan 0.000 0.429 15 A N 4.618 127.406 122.820 -0.054 0.000 2.343 15 A HA 0.916 5.236 4.320 -0.000 0.000 0.316 15 A C -0.228 177.297 177.584 -0.099 0.000 1.104 15 A CA -0.470 51.506 52.037 -0.102 0.000 0.768 15 A CB 1.523 20.410 19.000 -0.189 0.000 1.213 15 A HN 0.795 nan 8.150 nan 0.000 0.456 16 G N 1.046 109.808 108.800 -0.064 0.000 2.600 16 G HA2 0.612 4.572 3.960 -0.000 0.000 0.303 16 G HA3 0.612 4.572 3.960 -0.000 0.000 0.303 16 G C -0.671 174.265 174.900 0.060 0.000 1.253 16 G CA -0.376 44.704 45.100 -0.033 0.000 0.974 16 G HN 0.789 nan 8.290 nan 0.000 0.483 17 D N -1.355 119.100 120.400 0.092 0.000 2.496 17 D HA 0.480 5.120 4.640 -0.000 0.000 0.283 17 D C 0.810 177.245 176.300 0.227 0.000 1.214 17 D CA 0.073 54.200 54.000 0.212 0.000 1.089 17 D CB 1.224 42.099 40.800 0.125 0.000 1.141 17 D HN 0.680 nan 8.370 nan 0.000 0.580 18 G N -1.533 107.401 108.800 0.222 0.000 3.815 18 G HA2 0.014 3.974 3.960 -0.000 0.000 0.265 18 G HA3 0.014 3.974 3.960 -0.000 0.000 0.265 18 G C 0.144 175.025 174.900 -0.031 0.000 1.026 18 G CA -0.281 44.880 45.100 0.101 0.000 0.868 18 G HN 0.454 nan 8.290 nan 0.000 0.476 19 Q N 1.093 120.903 119.800 0.017 0.000 2.314 19 Q HA 0.617 4.957 4.340 -0.000 0.000 0.258 19 Q C -0.434 175.571 176.000 0.008 0.000 0.954 19 Q CA -0.270 55.539 55.803 0.011 0.000 0.890 19 Q CB 1.168 29.934 28.738 0.046 0.000 1.210 19 Q HN 0.194 nan 8.270 nan 0.000 0.410 20 A N 3.380 126.201 122.820 0.003 0.000 2.331 20 A HA 0.630 4.950 4.320 -0.000 0.000 0.320 20 A C -0.897 176.706 177.584 0.031 0.000 1.138 20 A CA -0.516 51.526 52.037 0.008 0.000 0.790 20 A CB 1.671 20.668 19.000 -0.004 0.000 1.206 20 A HN 0.701 nan 8.150 nan 0.000 0.470 21 T N 2.441 117.018 114.554 0.038 0.000 2.824 21 T HA 0.553 4.903 4.350 -0.000 0.000 0.282 21 T C -0.765 173.957 174.700 0.036 0.000 0.993 21 T CA -0.205 61.936 62.100 0.068 0.000 0.967 21 T CB 1.147 70.107 68.868 0.155 0.000 0.960 21 T HN 0.599 nan 8.240 nan 0.000 0.441 22 L N 3.355 124.606 121.223 0.046 0.000 2.366 22 L HA 0.583 4.923 4.340 -0.000 0.000 0.266 22 L C 0.788 177.685 176.870 0.045 0.000 1.010 22 L CA 0.322 55.181 54.840 0.031 0.000 0.879 22 L CB -0.303 41.770 42.059 0.022 0.000 1.228 22 L HN 0.956 nan 8.230 nan 0.000 0.439 23 G N 4.103 112.932 108.800 0.049 0.000 2.609 23 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.288 23 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.288 23 G C 0.420 175.386 174.900 0.110 0.000 1.211 23 G CA 0.427 45.565 45.100 0.063 0.000 0.963 23 G HN 0.623 nan 8.290 nan 0.000 0.541 24 N N 2.016 120.766 118.700 0.084 0.000 2.238 24 N HA 0.310 5.050 4.740 -0.000 0.000 0.235 24 N C 0.145 175.690 175.510 0.059 0.000 1.209 24 N CA 1.058 54.158 53.050 0.084 0.000 0.879 24 N CB 1.066 39.584 38.487 0.051 0.000 1.136 24 N HN 1.043 nan 8.380 nan 0.000 0.517 25 T N -2.491 112.100 114.554 0.061 0.000 2.893 25 T HA 0.522 4.872 4.350 -0.000 0.000 0.291 25 T C -0.081 174.648 174.700 0.049 0.000 1.028 25 T CA -0.680 61.445 62.100 0.043 0.000 0.995 25 T CB 2.158 71.043 68.868 0.029 0.000 1.051 25 T HN -0.236 nan 8.240 nan 0.000 0.470 26 V N 4.606 124.542 119.914 0.037 0.000 2.455 26 V HA 0.197 4.317 4.120 -0.000 0.000 0.273 26 V C 1.514 177.619 176.094 0.018 0.000 1.045 26 V CA -0.473 61.847 62.300 0.033 0.000 0.976 26 V CB 0.630 32.467 31.823 0.024 0.000 0.993 26 V HN 1.068 nan 8.190 nan 0.000 0.475 27 M N 4.160 123.769 119.600 0.016 0.000 2.191 27 M HA 0.176 4.656 4.480 -0.000 0.000 0.262 27 M C 0.902 177.195 176.300 -0.011 0.000 1.083 27 M CA 1.617 56.920 55.300 0.005 0.000 1.154 27 M CB 0.331 32.935 32.600 0.007 0.000 1.344 27 M HN 0.547 nan 8.290 nan 0.000 0.431 28 K N -1.265 119.122 120.400 -0.022 0.000 2.477 28 K HA 0.444 4.764 4.320 -0.000 0.000 0.255 28 K C -0.081 176.474 176.600 -0.075 0.000 0.952 28 K CA -0.121 56.133 56.287 -0.054 0.000 0.826 28 K CB 1.978 34.441 32.500 -0.061 0.000 1.331 28 K HN 0.164 nan 8.250 nan 0.000 0.437 29 G N 1.019 109.744 108.800 -0.126 0.000 2.944 29 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.223 29 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.223 29 G C 0.077 174.745 174.900 -0.387 0.000 1.071 29 G CA -0.255 44.756 45.100 -0.148 0.000 0.806 29 G HN 0.775 nan 8.290 nan 0.000 0.538 30 N N 0.496 118.852 118.700 -0.573 0.000 2.458 30 N HA 0.284 5.024 4.740 -0.000 0.000 0.274 30 N C -0.459 174.606 175.510 -0.742 0.000 1.242 30 N CA -0.433 51.857 53.050 -1.266 0.000 0.904 30 N CB 1.216 39.147 38.487 -0.928 0.000 1.206 30 N HN -0.109 nan 8.380 nan 0.000 0.510 31 V N 1.204 120.885 119.914 -0.389 0.000 2.585 31 V HA -0.023 4.097 4.120 -0.000 0.000 0.296 31 V C 0.750 176.824 176.094 -0.035 0.000 1.035 31 V CA -0.118 62.095 62.300 -0.145 0.000 1.084 31 V CB 0.873 32.653 31.823 -0.073 0.000 0.953 31 V HN 0.412 nan 8.190 nan 0.000 0.483 32 K N 4.729 125.158 120.400 0.049 0.000 2.219 32 K HA 0.230 4.550 4.320 -0.000 0.000 0.280 32 K C 0.636 177.312 176.600 0.127 0.000 1.104 32 K CA -0.181 56.190 56.287 0.140 0.000 0.925 32 K CB 0.145 32.730 32.500 0.141 0.000 1.261 32 K HN 0.596 nan 8.250 nan 0.000 0.445 33 K N 1.696 122.099 120.400 0.005 0.000 2.374 33 K HA 0.118 4.438 4.320 -0.000 0.000 0.196 33 K C -0.433 176.107 176.600 -0.101 0.000 1.023 33 K CA -0.060 56.032 56.287 -0.325 0.000 1.103 33 K CB 0.842 33.086 32.500 -0.427 0.000 0.848 33 K HN 0.204 nan 8.250 nan 0.000 0.528 34 V N 1.981 121.961 119.914 0.110 0.000 2.709 34 V HA 0.457 4.577 4.120 -0.000 0.000 0.308 34 V C -0.469 175.713 176.094 0.146 0.000 1.062 34 V CA -1.061 61.323 62.300 0.139 0.000 0.901 34 V CB 1.871 33.732 31.823 0.062 0.000 1.003 34 V HN 0.300 nan 8.190 nan 0.000 0.425 35 R N 3.075 123.637 120.500 0.103 0.000 2.844 35 R HA 0.811 5.151 4.340 -0.000 0.000 0.264 35 R C -1.424 174.851 176.300 -0.041 0.000 1.077 35 R CA -1.341 54.783 56.100 0.040 0.000 0.953 35 R CB 1.965 32.303 30.300 0.064 0.000 1.272 35 R HN 0.558 nan 8.270 nan 0.000 0.447 36 R N 0.674 121.152 120.500 -0.036 0.000 2.686 36 R HA 0.620 4.960 4.340 -0.000 0.000 0.286 36 R C -0.755 175.527 176.300 -0.029 0.000 0.969 36 R CA -0.899 55.181 56.100 -0.034 0.000 0.898 36 R CB 1.774 32.075 30.300 0.002 0.000 1.183 36 R HN 0.455 nan 8.270 nan 0.000 0.456 37 L N 0.680 121.899 121.223 -0.007 0.000 2.327 37 L HA 0.552 4.892 4.340 -0.000 0.000 0.258 37 L C -0.674 176.291 176.870 0.159 0.000 1.024 37 L CA -1.420 53.453 54.840 0.056 0.000 0.825 37 L CB 0.867 42.956 42.059 0.049 0.000 1.386 37 L HN 0.627 nan 8.230 nan 0.000 0.417 38 Y N 2.154 122.442 120.300 -0.020 0.000 2.947 38 Y HA -0.279 4.271 4.550 -0.000 0.000 0.124 38 Y C 0.388 176.275 175.900 -0.022 0.000 1.908 38 Y CA 0.406 58.485 58.100 -0.034 0.000 0.975 38 Y CB -1.546 36.872 38.460 -0.070 0.000 1.591 38 Y HN 0.888 nan 8.280 nan 0.000 0.340 39 N N 2.678 121.293 118.700 -0.141 0.000 2.698 39 N HA -0.241 4.499 4.740 -0.000 0.000 0.258 39 N C 0.106 175.564 175.510 -0.086 0.000 0.978 39 N CA 1.462 54.420 53.050 -0.152 0.000 0.777 39 N CB -0.456 37.873 38.487 -0.264 0.000 0.907 39 N HN 0.743 nan 8.380 nan 0.000 0.543 40 D N -2.627 117.761 120.400 -0.021 0.000 3.041 40 D HA -0.267 4.373 4.640 -0.000 0.000 0.214 40 D C 1.123 177.440 176.300 0.028 0.000 1.153 40 D CA 1.255 55.259 54.000 0.006 0.000 0.972 40 D CB -0.188 40.611 40.800 -0.001 0.000 1.126 40 D HN 0.529 nan 8.370 nan 0.000 0.400 41 K N 0.132 120.554 120.400 0.036 0.000 2.031 41 K HA 0.002 4.322 4.320 -0.000 0.000 0.205 41 K C 1.166 177.835 176.600 0.115 0.000 1.049 41 K CA 0.635 56.971 56.287 0.080 0.000 0.939 41 K CB 0.136 32.704 32.500 0.114 0.000 0.717 41 K HN 0.124 nan 8.250 nan 0.000 0.438 42 V N 3.453 123.460 119.914 0.155 0.000 2.481 42 V HA 0.279 4.399 4.120 -0.000 0.000 0.286 42 V C 0.228 176.359 176.094 0.061 0.000 1.042 42 V CA -0.852 61.522 62.300 0.123 0.000 0.928 42 V CB 1.235 33.160 31.823 0.169 0.000 0.986 42 V HN 0.168 nan 8.190 nan 0.000 0.462 43 I N 1.944 122.535 120.570 0.035 0.000 2.406 43 I HA 0.960 5.130 4.170 -0.000 0.000 0.290 43 I C -0.171 175.914 176.117 -0.054 0.000 0.999 43 I CA -0.607 60.688 61.300 -0.010 0.000 1.124 43 I CB 1.738 39.749 38.000 0.019 0.000 1.289 43 I HN 0.584 nan 8.210 nan 0.000 0.441 44 A N 4.293 127.015 122.820 -0.162 0.000 2.371 44 A HA 0.926 5.246 4.320 -0.000 0.000 0.311 44 A C -0.139 177.466 177.584 0.035 0.000 1.068 44 A CA -0.443 51.470 52.037 -0.207 0.000 0.744 44 A CB 1.469 19.988 19.000 -0.802 0.000 1.239 44 A HN 1.010 nan 8.150 nan 0.000 0.435 45 G N -0.042 108.893 108.800 0.225 0.000 2.568 45 G HA2 0.865 4.825 3.960 -0.000 0.000 0.313 45 G HA3 0.865 4.825 3.960 -0.000 0.000 0.313 45 G C -0.936 174.271 174.900 0.511 0.000 1.227 45 G CA -0.627 44.646 45.100 0.289 0.000 0.979 45 G HN 1.608 nan 8.290 nan 0.000 0.486 46 F N -1.878 118.193 119.950 0.202 0.000 2.672 46 F HA 0.750 5.277 4.527 -0.000 0.000 0.311 46 F C -0.562 175.276 175.800 0.062 0.000 1.113 46 F CA -1.826 56.248 58.000 0.124 0.000 0.996 46 F CB 1.304 40.324 39.000 0.034 0.000 1.286 46 F HN 0.770 nan 8.300 nan 0.000 0.441 47 A N 2.400 125.282 122.820 0.104 0.000 2.258 47 A HA 0.961 5.281 4.320 -0.000 0.000 0.316 47 A C 0.223 177.893 177.584 0.144 0.000 1.279 47 A CA 0.059 52.110 52.037 0.024 0.000 0.876 47 A CB 0.154 19.163 19.000 0.015 0.000 1.170 47 A HN 2.425 nan 8.150 nan 0.000 0.520 48 G N 0.814 109.706 108.800 0.153 0.000 2.339 48 G HA2 0.499 4.459 3.960 -0.000 0.000 0.275 48 G HA3 0.499 4.459 3.960 -0.000 0.000 0.275 48 G C 0.038 175.070 174.900 0.219 0.000 1.323 48 G CA -0.103 45.098 45.100 0.169 0.000 0.927 48 G HN 1.486 nan 8.290 nan 0.000 0.486 49 G N -0.317 108.566 108.800 0.139 0.000 2.361 49 G HA2 0.492 4.452 3.960 -0.000 0.000 0.260 49 G HA3 0.492 4.452 3.960 -0.000 0.000 0.260 49 G C 1.178 176.144 174.900 0.110 0.000 1.261 49 G CA 1.104 46.270 45.100 0.111 0.000 0.897 49 G HN 1.044 nan 8.290 nan 0.000 0.499 50 T N 2.914 117.572 114.554 0.174 0.000 2.653 50 T HA -0.267 4.083 4.350 -0.000 0.000 0.268 50 T C 2.777 177.461 174.700 -0.027 0.000 1.035 50 T CA 2.050 64.219 62.100 0.116 0.000 1.154 50 T CB -0.198 68.768 68.868 0.162 0.000 0.862 50 T HN 0.671 nan 8.240 nan 0.000 0.441 51 A N 1.586 124.432 122.820 0.042 0.000 1.969 51 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 51 A C 2.056 179.605 177.584 -0.058 0.000 1.169 51 A CA 1.513 53.595 52.037 0.076 0.000 0.635 51 A CB -0.490 18.539 19.000 0.048 0.000 0.810 51 A HN 0.360 nan 8.150 nan 0.000 0.445 52 D N 0.439 120.768 120.400 -0.117 0.000 2.097 52 D HA -0.046 4.594 4.640 -0.000 0.000 0.195 52 D C 2.267 178.350 176.300 -0.362 0.000 0.989 52 D CA 1.640 55.522 54.000 -0.198 0.000 0.827 52 D CB -0.538 40.183 40.800 -0.132 0.000 0.966 52 D HN 0.394 nan 8.370 nan 0.000 0.456 53 A N 0.624 123.137 122.820 -0.512 0.000 1.877 53 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 53 A C 2.198 179.344 177.584 -0.730 0.000 1.186 53 A CA 1.103 52.539 52.037 -1.002 0.000 0.620 53 A CB -1.226 16.630 19.000 -1.906 0.000 0.822 53 A HN 0.332 nan 8.150 nan 0.000 0.443 54 F N 1.065 120.688 119.950 -0.545 0.000 2.043 54 F HA -0.294 4.233 4.527 -0.000 0.000 0.297 54 F C 2.571 178.254 175.800 -0.194 0.000 1.118 54 F CA 1.933 59.786 58.000 -0.244 0.000 1.202 54 F CB -0.325 38.580 39.000 -0.158 0.000 0.965 54 F HN 0.280 nan 8.300 nan 0.000 0.482 55 T N 2.119 116.583 114.554 -0.151 0.000 2.607 55 T HA -0.255 4.095 4.350 -0.000 0.000 0.267 55 T C 1.887 176.457 174.700 -0.217 0.000 1.049 55 T CA 1.907 63.850 62.100 -0.262 0.000 1.162 55 T CB -0.756 67.944 68.868 -0.280 0.000 0.863 55 T HN 0.240 nan 8.240 nan 0.000 0.424 56 L N -0.196 120.816 121.223 -0.352 0.000 1.956 56 L HA -0.123 4.217 4.340 -0.000 0.000 0.216 56 L C 2.513 179.326 176.870 -0.095 0.000 1.073 56 L CA 1.561 56.155 54.840 -0.411 0.000 0.762 56 L CB -0.786 40.824 42.059 -0.748 0.000 0.889 56 L HN 0.170 nan 8.230 nan 0.000 0.433 57 F N 0.430 120.326 119.950 -0.091 0.000 2.192 57 F HA -0.263 4.264 4.527 -0.000 0.000 0.301 57 F C 2.538 178.416 175.800 0.129 0.000 1.079 57 F CA 1.539 59.572 58.000 0.055 0.000 1.303 57 F CB -0.924 38.095 39.000 0.031 0.000 1.024 57 F HN 0.171 nan 8.300 nan 0.000 0.494 58 E N 0.533 120.894 120.200 0.269 0.000 2.021 58 E HA -0.244 4.106 4.350 -0.000 0.000 0.200 58 E C 2.176 178.843 176.600 0.112 0.000 1.015 58 E CA 1.440 57.941 56.400 0.168 0.000 0.824 58 E CB -0.635 29.088 29.700 0.038 0.000 0.762 58 E HN 0.226 nan 8.360 nan 0.000 0.454 59 L N -0.076 121.184 121.223 0.063 0.000 2.046 59 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 59 L C 2.147 179.071 176.870 0.091 0.000 1.077 59 L CA 1.798 56.664 54.840 0.043 0.000 0.747 59 L CB -0.901 41.157 42.059 -0.003 0.000 0.896 59 L HN 0.315 nan 8.230 nan 0.000 0.432 60 F N 0.956 120.907 119.950 0.001 0.000 2.115 60 F HA -0.296 4.231 4.527 -0.000 0.000 0.300 60 F C 2.272 178.047 175.800 -0.041 0.000 1.092 60 F CA 2.249 60.249 58.000 0.000 0.000 1.245 60 F CB -0.410 38.638 39.000 0.079 0.000 0.995 60 F HN 0.326 nan 8.300 nan 0.000 0.481 61 E N -0.185 119.961 120.200 -0.091 0.000 2.031 61 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 61 E C 2.250 178.754 176.600 -0.160 0.000 0.994 61 E CA 1.369 57.664 56.400 -0.175 0.000 0.800 61 E CB -0.280 29.449 29.700 0.049 0.000 0.752 61 E HN 0.433 nan 8.360 nan 0.000 0.447 62 R N 0.752 121.220 120.500 -0.053 0.000 2.211 62 R HA -0.109 4.231 4.340 -0.000 0.000 0.240 62 R C 1.953 178.218 176.300 -0.058 0.000 1.144 62 R CA 0.812 56.898 56.100 -0.024 0.000 0.992 62 R CB -0.070 30.232 30.300 0.004 0.000 0.869 62 R HN -0.020 nan 8.270 nan 0.000 0.462 63 K N 0.476 120.784 120.400 -0.153 0.000 2.305 63 K HA 0.030 4.350 4.320 -0.000 0.000 0.199 63 K C 1.933 178.361 176.600 -0.286 0.000 1.047 63 K CA 0.722 56.884 56.287 -0.210 0.000 0.976 63 K CB 0.118 32.475 32.500 -0.238 0.000 0.765 63 K HN 0.242 nan 8.250 nan 0.000 0.474 64 L N 0.533 121.498 121.223 -0.431 0.000 2.202 64 L HA -0.033 4.307 4.340 -0.000 0.000 0.205 64 L C 1.984 178.728 176.870 -0.210 0.000 1.083 64 L CA 0.770 55.289 54.840 -0.535 0.000 0.790 64 L CB -0.165 41.157 42.059 -1.228 0.000 0.942 64 L HN 0.123 nan 8.230 nan 0.000 0.452 65 E N -0.032 120.133 120.200 -0.059 0.000 2.110 65 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 65 E C 2.196 178.850 176.600 0.090 0.000 0.988 65 E CA 1.305 57.775 56.400 0.118 0.000 0.804 65 E CB -0.107 29.657 29.700 0.106 0.000 0.745 65 E HN 0.455 nan 8.360 nan 0.000 0.458 66 M N 0.051 119.715 119.600 0.106 0.000 2.081 66 M HA -0.083 4.397 4.480 -0.000 0.000 0.261 66 M C 0.599 176.987 176.300 0.145 0.000 1.075 66 M CA 1.184 56.583 55.300 0.164 0.000 1.133 66 M CB -0.048 32.748 32.600 0.326 0.000 1.330 66 M HN 0.062 nan 8.290 nan 0.000 0.414 67 H N 1.096 120.144 119.070 -0.037 0.000 2.588 67 H HA 0.241 4.797 4.556 -0.000 0.000 0.223 67 H C -0.513 174.818 175.328 0.004 0.000 1.804 67 H CA -0.348 55.688 56.048 -0.020 0.000 1.269 67 H CB -1.023 28.730 29.762 -0.015 0.000 1.670 67 H HN 0.260 nan 8.280 nan 0.000 0.539 68 Q N 1.096 120.960 119.800 0.107 0.000 2.386 68 Q HA -0.237 4.103 4.340 -0.000 0.000 0.361 68 Q C 1.054 177.124 176.000 0.117 0.000 1.325 68 Q CA 0.666 56.534 55.803 0.108 0.000 1.097 68 Q CB -1.239 27.551 28.738 0.086 0.000 1.303 68 Q HN 1.081 nan 8.270 nan 0.000 0.377 69 G N 1.045 109.873 108.800 0.047 0.000 2.439 69 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.305 69 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.305 69 G C 0.006 174.847 174.900 -0.097 0.000 0.966 69 G CA 0.778 45.779 45.100 -0.165 0.000 0.890 69 G HN 0.787 nan 8.290 nan 0.000 0.513 70 H N 0.721 119.741 119.070 -0.085 0.000 3.015 70 H HA 0.188 4.744 4.556 -0.000 0.000 0.268 70 H C 1.517 176.797 175.328 -0.081 0.000 1.113 70 H CA -0.521 55.501 56.048 -0.043 0.000 1.479 70 H CB 0.387 30.157 29.762 0.014 0.000 1.493 70 H HN 0.097 nan 8.280 nan 0.000 0.486 71 L N 5.625 126.654 121.223 -0.323 0.000 1.976 71 L HA -0.267 4.073 4.340 -0.000 0.000 0.223 71 L C 2.198 179.044 176.870 -0.041 0.000 1.081 71 L CA 1.731 56.476 54.840 -0.157 0.000 0.784 71 L CB -0.886 41.096 42.059 -0.129 0.000 0.896 71 L HN 0.492 nan 8.230 nan 0.000 0.438 72 V N -0.064 119.760 119.914 -0.150 0.000 2.255 72 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 72 V C 2.606 178.810 176.094 0.183 0.000 1.051 72 V CA 1.787 64.120 62.300 0.056 0.000 1.018 72 V CB -0.703 31.170 31.823 0.083 0.000 0.641 72 V HN 0.364 nan 8.190 nan 0.000 0.445 73 K N 0.159 120.791 120.400 0.386 0.000 2.288 73 K HA 0.098 4.418 4.320 -0.000 0.000 0.201 73 K C 2.073 178.680 176.600 0.010 0.000 1.048 73 K CA 1.276 57.685 56.287 0.203 0.000 0.956 73 K CB -0.572 32.020 32.500 0.154 0.000 0.746 73 K HN 0.503 nan 8.250 nan 0.000 0.461 74 A N 0.275 123.082 122.820 -0.021 0.000 2.123 74 A HA 0.141 4.461 4.320 -0.000 0.000 0.214 74 A C 2.098 179.677 177.584 -0.007 0.000 1.152 74 A CA 1.325 53.212 52.037 -0.250 0.000 0.728 74 A CB -0.092 18.714 19.000 -0.324 0.000 0.814 74 A HN 0.224 nan 8.150 nan 0.000 0.464 75 A N -1.055 121.875 122.820 0.182 0.000 1.924 75 A HA 0.193 4.513 4.320 -0.000 0.000 0.211 75 A C 2.007 179.689 177.584 0.164 0.000 1.198 75 A CA 1.100 53.327 52.037 0.316 0.000 0.657 75 A CB -0.764 18.407 19.000 0.285 0.000 0.852 75 A HN 0.624 nan 8.150 nan 0.000 0.454 76 V N 0.195 120.173 119.914 0.108 0.000 3.078 76 V HA -0.109 4.011 4.120 -0.000 0.000 0.265 76 V C 2.001 178.135 176.094 0.068 0.000 1.122 76 V CA 1.950 64.298 62.300 0.079 0.000 1.141 76 V CB -0.537 31.327 31.823 0.068 0.000 0.735 76 V HN 0.507 nan 8.190 nan 0.000 0.498 77 E N -0.341 119.885 120.200 0.044 0.000 2.086 77 E HA -0.079 4.271 4.350 -0.000 0.000 0.190 77 E C 1.976 178.618 176.600 0.069 0.000 0.975 77 E CA 1.106 57.517 56.400 0.019 0.000 0.813 77 E CB -0.127 29.505 29.700 -0.114 0.000 0.768 77 E HN 0.565 nan 8.360 nan 0.000 0.457 78 L N 1.086 122.378 121.223 0.115 0.000 2.093 78 L HA -0.029 4.311 4.340 -0.000 0.000 0.208 78 L C 2.157 179.168 176.870 0.236 0.000 1.085 78 L CA 1.920 56.863 54.840 0.171 0.000 0.755 78 L CB -0.520 41.692 42.059 0.256 0.000 0.904 78 L HN 0.004 nan 8.230 nan 0.000 0.435 79 A N -0.674 122.275 122.820 0.216 0.000 2.015 79 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 79 A C 2.400 180.074 177.584 0.149 0.000 1.163 79 A CA 1.643 53.801 52.037 0.202 0.000 0.646 79 A CB -0.577 18.481 19.000 0.096 0.000 0.806 79 A HN 0.451 nan 8.150 nan 0.000 0.448 80 K N 0.166 120.638 120.400 0.120 0.000 2.007 80 K HA -0.156 4.164 4.320 -0.000 0.000 0.206 80 K C 1.135 177.801 176.600 0.109 0.000 1.047 80 K CA 1.893 58.233 56.287 0.088 0.000 0.937 80 K CB -0.413 32.127 32.500 0.068 0.000 0.718 80 K HN 0.340 nan 8.250 nan 0.000 0.438 81 D N -0.159 120.313 120.400 0.120 0.000 2.219 81 D HA -0.153 4.487 4.640 -0.000 0.000 0.205 81 D C 1.422 177.825 176.300 0.173 0.000 0.970 81 D CA 0.500 54.566 54.000 0.110 0.000 0.851 81 D CB -0.140 40.703 40.800 0.072 0.000 0.943 81 D HN 0.314 nan 8.370 nan 0.000 0.488 82 W N 1.937 123.235 121.300 -0.004 0.000 2.348 82 W HA -0.056 4.604 4.660 -0.000 0.000 0.324 82 W C 2.160 178.669 176.519 -0.016 0.000 1.209 82 W CA 1.030 58.366 57.345 -0.014 0.000 1.275 82 W CB -0.757 28.691 29.460 -0.019 0.000 1.175 82 W HN -0.105 nan 8.180 nan 0.000 0.461 83 R N -0.129 120.497 120.500 0.210 0.000 2.237 83 R HA -0.095 4.245 4.340 -0.000 0.000 0.219 83 R C 1.829 178.169 176.300 0.067 0.000 1.080 83 R CA 1.796 57.925 56.100 0.048 0.000 0.995 83 R CB -0.199 30.064 30.300 -0.062 0.000 0.875 83 R HN 0.114 nan 8.270 nan 0.000 0.462 84 T N 0.214 114.820 114.554 0.087 0.000 2.837 84 T HA -0.051 4.299 4.350 -0.000 0.000 0.248 84 T C 0.372 175.107 174.700 0.059 0.000 1.033 84 T CA 0.295 62.431 62.100 0.060 0.000 1.150 84 T CB -0.213 68.687 68.868 0.053 0.000 0.865 84 T HN 0.204 nan 8.240 nan 0.000 0.425 85 D N 1.585 122.027 120.400 0.070 0.000 2.487 85 D HA -0.010 4.630 4.640 -0.000 0.000 0.243 85 D C 1.201 177.530 176.300 0.049 0.000 1.154 85 D CA 0.124 54.154 54.000 0.049 0.000 0.876 85 D CB 0.641 41.464 40.800 0.038 0.000 1.161 85 D HN 0.063 nan 8.370 nan 0.000 0.478 86 R N 3.638 124.156 120.500 0.029 0.000 2.070 86 R HA -0.152 4.188 4.340 -0.000 0.000 0.233 86 R C 2.077 178.389 176.300 0.020 0.000 1.137 86 R CA 1.229 57.344 56.100 0.024 0.000 0.945 86 R CB -0.030 30.278 30.300 0.013 0.000 0.845 86 R HN 0.540 nan 8.270 nan 0.000 0.430 87 M N 0.549 120.151 119.600 0.004 0.000 2.108 87 M HA -0.158 4.322 4.480 -0.000 0.000 0.261 87 M C 2.387 178.677 176.300 -0.017 0.000 1.066 87 M CA 1.543 56.836 55.300 -0.012 0.000 1.107 87 M CB -1.304 31.280 32.600 -0.027 0.000 1.356 87 M HN 0.151 nan 8.290 nan 0.000 0.406 88 L N -0.138 121.078 121.223 -0.012 0.000 2.005 88 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 88 L C 2.841 179.752 176.870 0.068 0.000 1.072 88 L CA 1.218 56.038 54.840 -0.033 0.000 0.744 88 L CB -0.727 41.310 42.059 -0.037 0.000 0.895 88 L HN 0.304 nan 8.230 nan 0.000 0.433 89 R N 0.308 120.897 120.500 0.148 0.000 2.276 89 R HA -0.191 4.149 4.340 -0.000 0.000 0.243 89 R C 2.133 178.523 176.300 0.150 0.000 1.161 89 R CA 1.022 57.246 56.100 0.207 0.000 1.007 89 R CB 0.062 30.433 30.300 0.119 0.000 0.867 89 R HN 0.231 nan 8.270 nan 0.000 0.472 90 K N 0.774 121.225 120.400 0.085 0.000 1.967 90 K HA -0.104 4.216 4.320 -0.000 0.000 0.212 90 K C 0.950 177.591 176.600 0.068 0.000 1.044 90 K CA 0.869 57.188 56.287 0.054 0.000 0.942 90 K CB -0.783 31.727 32.500 0.017 0.000 0.726 90 K HN 0.182 nan 8.250 nan 0.000 0.440 91 L N 1.847 123.098 121.223 0.046 0.000 2.456 91 L HA 0.131 4.471 4.340 -0.000 0.000 0.272 91 L C -0.025 176.934 176.870 0.148 0.000 1.189 91 L CA 0.114 54.977 54.840 0.038 0.000 0.846 91 L CB -0.194 41.831 42.059 -0.056 0.000 1.111 91 L HN 0.191 nan 8.230 nan 0.000 0.475 92 E N 1.721 122.004 120.200 0.137 0.000 2.224 92 E HA 0.872 5.222 4.350 -0.000 0.000 0.265 92 E C -1.063 175.655 176.600 0.197 0.000 0.878 92 E CA -1.051 55.487 56.400 0.231 0.000 0.759 92 E CB 1.910 31.692 29.700 0.137 0.000 1.164 92 E HN 0.931 nan 8.360 nan 0.000 0.414 93 A N 3.309 126.328 122.820 0.333 0.000 2.588 93 A HA 0.678 4.998 4.320 -0.000 0.000 0.290 93 A C -1.623 176.159 177.584 0.330 0.000 1.136 93 A CA -0.903 51.281 52.037 0.245 0.000 0.681 93 A CB 1.507 20.573 19.000 0.111 0.000 1.282 93 A HN 0.584 nan 8.150 nan 0.000 0.421 94 L N 1.113 122.473 121.223 0.230 0.000 2.343 94 L HA 0.453 4.793 4.340 -0.000 0.000 0.278 94 L C -1.394 175.603 176.870 0.211 0.000 0.996 94 L CA -0.700 54.251 54.840 0.185 0.000 0.831 94 L CB 1.468 43.580 42.059 0.087 0.000 1.232 94 L HN 0.565 nan 8.230 nan 0.000 0.413 95 L N 3.266 124.626 121.223 0.228 0.000 2.343 95 L HA 0.683 5.023 4.340 -0.000 0.000 0.275 95 L C 0.256 177.221 176.870 0.158 0.000 1.056 95 L CA -0.087 54.886 54.840 0.223 0.000 0.804 95 L CB 1.630 43.801 42.059 0.187 0.000 1.203 95 L HN 0.622 nan 8.230 nan 0.000 0.440 96 A N 2.985 125.914 122.820 0.181 0.000 2.466 96 A HA 0.708 5.028 4.320 -0.000 0.000 0.291 96 A C -1.117 176.502 177.584 0.060 0.000 1.234 96 A CA -0.454 51.639 52.037 0.094 0.000 0.752 96 A CB 0.845 19.897 19.000 0.087 0.000 1.153 96 A HN 0.375 nan 8.150 nan 0.000 0.458 97 V N 1.940 121.850 119.914 -0.007 0.000 2.459 97 V HA 0.816 4.936 4.120 -0.000 0.000 0.295 97 V C 0.397 176.496 176.094 0.007 0.000 1.029 97 V CA 0.196 62.468 62.300 -0.045 0.000 0.874 97 V CB 1.456 33.157 31.823 -0.204 0.000 0.985 97 V HN 1.228 nan 8.190 nan 0.000 0.438 98 A N 4.175 127.011 122.820 0.026 0.000 2.527 98 A HA 1.001 5.321 4.320 -0.000 0.000 0.293 98 A C -1.000 176.609 177.584 0.041 0.000 1.117 98 A CA -0.312 51.744 52.037 0.032 0.000 0.723 98 A CB 2.156 21.178 19.000 0.036 0.000 1.313 98 A HN 0.872 nan 8.150 nan 0.000 0.411 99 D N -0.842 119.566 120.400 0.014 0.000 3.485 99 D HA 0.068 4.708 4.640 -0.000 0.000 0.358 99 D C 0.567 176.810 176.300 -0.094 0.000 1.487 99 D CA 0.077 54.077 54.000 0.001 0.000 0.922 99 D CB -0.067 40.741 40.800 0.014 0.000 1.479 99 D HN 0.345 nan 8.370 nan 0.000 0.567 100 E N -0.425 119.691 120.200 -0.141 0.000 2.097 100 E HA -0.172 4.178 4.350 -0.000 0.000 0.196 100 E C 1.671 177.962 176.600 -0.516 0.000 1.000 100 E CA 3.616 59.802 56.400 -0.356 0.000 0.804 100 E CB -0.325 29.259 29.700 -0.192 0.000 0.740 100 E HN 0.564 nan 8.360 nan 0.000 0.454 101 T N -3.648 110.737 114.554 -0.281 0.000 3.000 101 T HA 0.617 4.967 4.350 -0.000 0.000 0.248 101 T C 0.388 174.998 174.700 -0.149 0.000 1.034 101 T CA 0.059 62.024 62.100 -0.226 0.000 1.060 101 T CB 0.655 69.427 68.868 -0.159 0.000 0.983 101 T HN 0.229 nan 8.240 nan 0.000 0.482 102 A N 0.397 123.149 122.820 -0.112 0.000 2.599 102 A HA 0.672 4.992 4.320 -0.000 0.000 0.294 102 A C -1.002 176.565 177.584 -0.028 0.000 1.055 102 A CA -0.796 51.206 52.037 -0.059 0.000 0.683 102 A CB 1.206 20.174 19.000 -0.053 0.000 1.278 102 A HN 0.183 nan 8.150 nan 0.000 0.412 103 S N 0.075 115.771 115.700 -0.007 0.000 2.509 103 S HA 0.824 5.294 4.470 -0.000 0.000 0.297 103 S C -0.559 174.044 174.600 0.005 0.000 1.118 103 S CA -0.428 57.776 58.200 0.007 0.000 1.074 103 S CB 0.994 64.205 63.200 0.018 0.000 1.038 103 S HN 1.484 nan 8.310 nan 0.000 0.498 104 L N -0.134 121.093 121.223 0.006 0.000 2.765 104 L HA 0.731 5.071 4.340 -0.000 0.000 0.263 104 L C -1.412 175.460 176.870 0.004 0.000 1.068 104 L CA -1.062 53.781 54.840 0.004 0.000 0.903 104 L CB 0.546 42.608 42.059 0.006 0.000 1.512 104 L HN 0.339 nan 8.230 nan 0.000 0.404 105 I N 1.388 121.960 120.570 0.003 0.000 2.707 105 I HA 0.571 4.741 4.170 -0.000 0.000 0.309 105 I C -0.465 175.658 176.117 0.008 0.000 1.001 105 I CA -0.521 60.784 61.300 0.008 0.000 1.129 105 I CB 1.628 39.625 38.000 -0.005 0.000 1.308 105 I HN 0.546 nan 8.210 nan 0.000 0.466 106 I N 3.199 123.790 120.570 0.034 0.000 2.531 106 I HA 0.171 4.341 4.170 -0.000 0.000 0.283 106 I C -0.010 176.119 176.117 0.021 0.000 1.083 106 I CA -0.277 61.062 61.300 0.064 0.000 1.071 106 I CB 2.073 40.156 38.000 0.138 0.000 1.210 106 I HN 0.659 nan 8.210 nan 0.000 0.450 107 T N 0.735 115.149 114.554 -0.234 0.000 2.937 107 T HA 0.446 4.796 4.350 -0.000 0.000 0.283 107 T C 1.161 175.090 174.700 -1.283 0.000 1.012 107 T CA -0.301 61.458 62.100 -0.570 0.000 0.997 107 T CB 1.868 70.533 68.868 -0.339 0.000 1.136 107 T HN 0.583 nan 8.240 nan 0.000 0.551 108 G N -0.060 107.838 108.800 -1.503 0.000 2.776 108 G HA2 0.021 3.981 3.960 -0.000 0.000 0.209 108 G HA3 0.021 3.981 3.960 -0.000 0.000 0.209 108 G C 0.451 174.860 174.900 -0.818 0.000 1.145 108 G CA -0.244 43.791 45.100 -1.776 0.000 0.791 108 G HN 0.731 nan 8.290 nan 0.000 0.530 109 N N 0.287 118.663 118.700 -0.540 0.000 2.458 109 N HA 0.347 5.087 4.740 -0.000 0.000 0.274 109 N C 1.164 176.545 175.510 -0.215 0.000 1.242 109 N CA 0.314 53.189 53.050 -0.292 0.000 0.904 109 N CB 0.700 39.062 38.487 -0.209 0.000 1.206 109 N HN 0.118 nan 8.380 nan 0.000 0.510 110 G N 0.972 109.637 108.800 -0.226 0.000 2.450 110 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.302 110 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.302 110 G C -0.484 174.365 174.900 -0.085 0.000 0.957 110 G CA 0.508 45.545 45.100 -0.105 0.000 1.005 110 G HN 0.449 nan 8.290 nan 0.000 0.514 111 D N -0.575 119.753 120.400 -0.120 0.000 2.440 111 D HA 0.456 5.096 4.640 -0.000 0.000 0.239 111 D C 0.078 176.341 176.300 -0.062 0.000 1.084 111 D CA -0.511 53.439 54.000 -0.083 0.000 0.843 111 D CB 1.427 42.168 40.800 -0.098 0.000 1.097 111 D HN -0.014 nan 8.370 nan 0.000 0.531 112 V N 5.236 125.134 119.914 -0.026 0.000 2.218 112 V HA 0.188 4.308 4.120 -0.000 0.000 0.261 112 V C 0.191 176.281 176.094 -0.006 0.000 1.142 112 V CA -0.643 61.653 62.300 -0.006 0.000 0.965 112 V CB 0.644 32.479 31.823 0.020 0.000 1.190 112 V HN 0.390 nan 8.190 nan 0.000 0.478 113 V N 3.701 123.606 119.914 -0.016 0.000 2.686 113 V HA 0.253 4.373 4.120 -0.000 0.000 0.295 113 V C 0.312 176.403 176.094 -0.005 0.000 1.055 113 V CA -0.192 62.100 62.300 -0.013 0.000 1.050 113 V CB 1.369 33.179 31.823 -0.021 0.000 0.984 113 V HN 0.874 nan 8.190 nan 0.000 0.482 114 Q N 4.968 124.767 119.800 -0.003 0.000 2.932 114 Q HA 0.328 4.668 4.340 -0.000 0.000 0.248 114 Q C -2.358 173.642 176.000 0.000 0.000 0.982 114 Q CA -1.572 54.232 55.803 0.001 0.000 0.730 114 Q CB 1.420 30.160 28.738 0.004 0.000 1.249 114 Q HN 0.692 nan 8.270 nan 0.000 0.476 115 P HA -0.153 nan 4.420 nan 0.000 0.272 115 P C 0.304 177.606 177.300 0.002 0.000 1.210 115 P CA 0.250 63.349 63.100 -0.002 0.000 0.789 115 P CB 1.030 32.729 31.700 -0.003 0.000 0.849 116 E N 1.056 121.257 120.200 0.002 0.000 1.954 116 E HA -0.203 4.147 4.350 -0.000 0.000 0.240 116 E C 1.317 177.923 176.600 0.010 0.000 0.886 116 E CA 1.636 58.039 56.400 0.006 0.000 1.118 116 E CB -0.664 29.039 29.700 0.005 0.000 0.804 116 E HN 0.498 nan 8.360 nan 0.000 0.604 117 N N 2.022 120.730 118.700 0.012 0.000 2.585 117 N HA -0.089 4.651 4.740 -0.000 0.000 0.213 117 N C -0.639 174.884 175.510 0.022 0.000 1.385 117 N CA 0.710 53.771 53.050 0.018 0.000 0.871 117 N CB -0.058 38.440 38.487 0.019 0.000 1.154 117 N HN 0.248 nan 8.380 nan 0.000 0.474 118 D N -0.387 120.024 120.400 0.018 0.000 3.090 118 D HA -0.173 4.467 4.640 -0.000 0.000 0.215 118 D C -0.366 175.945 176.300 0.019 0.000 1.140 118 D CA 0.449 54.461 54.000 0.019 0.000 0.937 118 D CB -1.105 39.712 40.800 0.029 0.000 1.108 118 D HN 0.265 nan 8.370 nan 0.000 0.420 119 L N 1.561 122.792 121.223 0.014 0.000 2.342 119 L HA 0.367 4.707 4.340 -0.000 0.000 0.285 119 L C -0.027 176.845 176.870 0.004 0.000 1.095 119 L CA 0.088 54.934 54.840 0.010 0.000 0.843 119 L CB 0.250 42.313 42.059 0.008 0.000 1.201 119 L HN 0.015 nan 8.230 nan 0.000 0.445 120 I N 5.415 125.987 120.570 0.004 0.000 2.354 120 I HA 0.581 4.751 4.170 -0.000 0.000 0.292 120 I C 0.002 176.116 176.117 -0.006 0.000 0.989 120 I CA -0.494 60.807 61.300 0.000 0.000 1.188 120 I CB 1.573 39.578 38.000 0.008 0.000 1.342 120 I HN 0.755 nan 8.210 nan 0.000 0.457 121 A N 8.547 131.358 122.820 -0.015 0.000 2.745 121 A HA 0.609 4.928 4.320 -0.000 0.000 0.301 121 A C -0.537 177.027 177.584 -0.034 0.000 1.188 121 A CA -0.441 51.581 52.037 -0.025 0.000 0.746 121 A CB 0.327 19.308 19.000 -0.032 0.000 1.207 121 A HN 0.723 nan 8.150 nan 0.000 0.432 122 I N -0.609 119.948 120.570 -0.022 0.000 2.822 122 I HA 0.985 5.155 4.170 -0.000 0.000 0.312 122 I C 0.432 176.535 176.117 -0.023 0.000 1.011 122 I CA -0.272 61.015 61.300 -0.022 0.000 1.105 122 I CB 2.071 40.071 38.000 0.001 0.000 1.291 122 I HN 1.358 nan 8.210 nan 0.000 0.474 123 G N 2.506 111.291 108.800 -0.024 0.000 2.612 123 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.686 123 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.686 123 G C 0.294 175.183 174.900 -0.020 0.000 1.274 123 G CA -0.053 45.037 45.100 -0.018 0.000 0.849 123 G HN 1.448 nan 8.290 nan 0.000 0.595 124 S N -0.835 114.872 115.700 0.011 0.000 2.387 124 S HA 0.018 4.488 4.470 -0.000 0.000 0.230 124 S C 2.349 176.990 174.600 0.069 0.000 1.035 124 S CA 2.220 60.454 58.200 0.056 0.000 1.014 124 S CB -0.340 62.946 63.200 0.144 0.000 0.836 124 S HN 2.250 nan 8.310 nan 0.000 0.466 125 G N 0.156 109.016 108.800 0.100 0.000 3.042 125 G HA2 0.408 4.368 3.960 -0.000 0.000 0.212 125 G HA3 0.408 4.368 3.960 -0.000 0.000 0.212 125 G C 1.199 176.075 174.900 -0.039 0.000 1.166 125 G CA 0.248 45.453 45.100 0.175 0.000 0.767 125 G HN 0.627 nan 8.290 nan 0.000 0.546 126 G N 2.069 110.810 108.800 -0.098 0.000 2.574 126 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.220 126 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.220 126 G C 0.043 174.833 174.900 -0.183 0.000 1.173 126 G CA 1.303 46.336 45.100 -0.112 0.000 0.772 126 G HN 0.387 nan 8.290 nan 0.000 0.585 127 P HA -0.146 nan 4.420 nan 0.000 0.214 127 P C 1.328 178.481 177.300 -0.244 0.000 1.163 127 P CA 1.378 64.272 63.100 -0.343 0.000 0.889 127 P CB -0.188 31.210 31.700 -0.503 0.000 0.790 128 Y N 0.043 120.351 120.300 0.012 0.000 2.128 128 Y HA -0.172 4.378 4.550 -0.000 0.000 0.284 128 Y C 2.620 178.526 175.900 0.009 0.000 1.154 128 Y CA 0.783 58.891 58.100 0.012 0.000 1.149 128 Y CB -2.069 36.400 38.460 0.015 0.000 0.976 128 Y HN -0.095 nan 8.280 nan 0.000 0.505 129 A N 0.062 122.950 122.820 0.115 0.000 1.917 129 A HA -0.334 3.986 4.320 -0.000 0.000 0.219 129 A C 2.321 179.923 177.584 0.031 0.000 1.182 129 A CA 2.145 54.218 52.037 0.061 0.000 0.633 129 A CB -1.014 18.002 19.000 0.026 0.000 0.819 129 A HN 0.593 nan 8.150 nan 0.000 0.448 130 Q N -0.643 119.159 119.800 0.003 0.000 2.050 130 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 130 Q C 2.215 178.224 176.000 0.016 0.000 0.980 130 Q CA 1.708 57.510 55.803 -0.002 0.000 0.840 130 Q CB -0.389 28.333 28.738 -0.026 0.000 0.898 130 Q HN 0.595 nan 8.270 nan 0.000 0.424 131 A N 0.829 123.667 122.820 0.031 0.000 1.883 131 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 131 A C 2.267 179.879 177.584 0.046 0.000 1.186 131 A CA 2.002 54.067 52.037 0.046 0.000 0.624 131 A CB -1.085 17.963 19.000 0.080 0.000 0.822 131 A HN 0.591 nan 8.150 nan 0.000 0.444 132 A N -0.334 122.520 122.820 0.057 0.000 1.855 132 A HA 0.228 4.548 4.320 -0.000 0.000 0.215 132 A C 2.555 180.158 177.584 0.031 0.000 1.191 132 A CA 2.062 54.127 52.037 0.046 0.000 0.613 132 A CB -1.205 17.828 19.000 0.056 0.000 0.829 132 A HN 1.156 nan 8.150 nan 0.000 0.442 133 A N -0.292 122.544 122.820 0.026 0.000 1.948 133 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 133 A C 2.178 179.772 177.584 0.016 0.000 1.177 133 A CA 2.340 54.387 52.037 0.016 0.000 0.636 133 A CB -0.475 18.531 19.000 0.010 0.000 0.815 133 A HN 0.483 nan 8.150 nan 0.000 0.449 134 R N 0.005 120.515 120.500 0.017 0.000 2.070 134 R HA -0.047 4.293 4.340 -0.000 0.000 0.232 134 R C 2.274 178.584 176.300 0.016 0.000 1.138 134 R CA 2.033 58.142 56.100 0.015 0.000 0.936 134 R CB -0.976 29.332 30.300 0.014 0.000 0.839 134 R HN 0.394 nan 8.270 nan 0.000 0.429 135 A N 0.020 122.851 122.820 0.019 0.000 1.948 135 A HA -0.157 4.163 4.320 -0.000 0.000 0.220 135 A C 1.990 179.584 177.584 0.015 0.000 1.177 135 A CA 1.592 53.639 52.037 0.018 0.000 0.636 135 A CB -0.534 18.478 19.000 0.021 0.000 0.815 135 A HN 0.311 nan 8.150 nan 0.000 0.449 136 L N -1.719 119.513 121.223 0.015 0.000 2.127 136 L HA 0.097 4.437 4.340 -0.000 0.000 0.203 136 L C 2.068 178.945 176.870 0.012 0.000 1.080 136 L CA 1.071 55.919 54.840 0.013 0.000 0.768 136 L CB -0.704 41.363 42.059 0.013 0.000 0.924 136 L HN 0.395 nan 8.230 nan 0.000 0.444 137 L N -0.739 120.492 121.223 0.013 0.000 2.633 137 L HA -0.075 4.265 4.340 -0.000 0.000 0.235 137 L C 1.471 178.349 176.870 0.013 0.000 1.163 137 L CA 1.441 56.289 54.840 0.013 0.000 0.859 137 L CB -0.423 41.645 42.059 0.015 0.000 0.973 137 L HN 0.334 nan 8.230 nan 0.000 0.451 138 E N -1.732 118.475 120.200 0.012 0.000 2.641 138 E HA 0.211 4.561 4.350 -0.000 0.000 0.224 138 E C 0.027 176.633 176.600 0.010 0.000 0.951 138 E CA -0.012 56.395 56.400 0.011 0.000 1.102 138 E CB 0.435 30.142 29.700 0.011 0.000 1.091 138 E HN 0.360 nan 8.360 nan 0.000 0.507 139 N N 0.743 119.449 118.700 0.010 0.000 2.301 139 N HA 0.037 4.777 4.740 -0.000 0.000 0.247 139 N C -0.742 174.773 175.510 0.008 0.000 1.347 139 N CA 0.305 53.360 53.050 0.009 0.000 0.844 139 N CB 1.668 40.160 38.487 0.009 0.000 1.332 139 N HN 0.088 nan 8.380 nan 0.000 0.494 140 T N -2.601 111.957 114.554 0.008 0.000 2.885 140 T HA 0.307 4.657 4.350 -0.000 0.000 0.322 140 T C -0.320 174.384 174.700 0.007 0.000 1.387 140 T CA -0.544 61.560 62.100 0.007 0.000 1.041 140 T CB 2.220 71.092 68.868 0.006 0.000 1.287 140 T HN -0.258 nan 8.240 nan 0.000 0.491 141 E N 1.556 121.759 120.200 0.005 0.000 2.403 141 E HA 0.260 4.610 4.350 -0.000 0.000 0.188 141 E C 0.602 177.205 176.600 0.005 0.000 1.056 141 E CA -0.192 56.212 56.400 0.006 0.000 0.892 141 E CB -0.104 29.599 29.700 0.005 0.000 1.049 141 E HN 0.597 nan 8.360 nan 0.000 0.465 142 L N 1.584 122.809 121.223 0.003 0.000 2.492 142 L HA -0.025 4.315 4.340 -0.000 0.000 0.280 142 L C 1.171 178.042 176.870 0.001 0.000 1.240 142 L CA 0.078 54.918 54.840 -0.001 0.000 0.831 142 L CB 0.225 42.284 42.059 -0.001 0.000 1.100 142 L HN 0.050 nan 8.230 nan 0.000 0.505 143 S N 1.020 116.714 115.700 -0.009 0.000 2.669 143 S HA 0.416 4.886 4.470 -0.000 0.000 0.270 143 S C 0.995 175.589 174.600 -0.010 0.000 1.225 143 S CA -0.286 57.908 58.200 -0.010 0.000 0.991 143 S CB 1.546 64.718 63.200 -0.048 0.000 0.987 143 S HN 0.688 nan 8.310 nan 0.000 0.552 144 A N 1.272 124.094 122.820 0.003 0.000 1.892 144 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 144 A C 2.284 179.857 177.584 -0.019 0.000 1.188 144 A CA 1.991 54.033 52.037 0.009 0.000 0.631 144 A CB -1.056 17.970 19.000 0.043 0.000 0.822 144 A HN 0.954 nan 8.150 nan 0.000 0.447 145 R N -0.315 120.157 120.500 -0.048 0.000 2.081 145 R HA -0.179 4.161 4.340 -0.000 0.000 0.235 145 R C 2.049 178.321 176.300 -0.046 0.000 1.131 145 R CA 1.893 57.958 56.100 -0.058 0.000 0.960 145 R CB -0.313 29.933 30.300 -0.090 0.000 0.856 145 R HN 0.664 nan 8.270 nan 0.000 0.436 146 E N 0.160 120.336 120.200 -0.040 0.000 2.077 146 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 146 E C 1.985 178.576 176.600 -0.016 0.000 0.989 146 E CA 1.381 57.766 56.400 -0.025 0.000 0.800 146 E CB 0.022 29.709 29.700 -0.021 0.000 0.746 146 E HN 0.306 nan 8.360 nan 0.000 0.452 147 I N 1.039 121.601 120.570 -0.014 0.000 2.113 147 I HA -0.253 3.917 4.170 -0.000 0.000 0.238 147 I C 2.508 178.615 176.117 -0.017 0.000 1.070 147 I CA 1.333 62.629 61.300 -0.007 0.000 1.332 147 I CB -1.586 36.413 38.000 -0.001 0.000 1.044 147 I HN 0.074 nan 8.210 nan 0.000 0.402 148 A N 0.707 123.509 122.820 -0.030 0.000 1.869 148 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 148 A C 2.267 179.795 177.584 -0.094 0.000 1.203 148 A CA 1.895 53.898 52.037 -0.057 0.000 0.638 148 A CB -0.705 18.257 19.000 -0.063 0.000 0.831 148 A HN 0.417 nan 8.150 nan 0.000 0.450 149 E N -0.095 120.052 120.200 -0.089 0.000 2.033 149 E HA -0.213 4.137 4.350 -0.000 0.000 0.199 149 E C 2.086 178.683 176.600 -0.005 0.000 1.011 149 E CA 1.702 58.049 56.400 -0.088 0.000 0.815 149 E CB -0.374 29.317 29.700 -0.014 0.000 0.755 149 E HN 0.675 nan 8.360 nan 0.000 0.451 150 K N 0.327 120.737 120.400 0.016 0.000 2.097 150 K HA -0.107 4.213 4.320 -0.000 0.000 0.206 150 K C 2.154 178.782 176.600 0.045 0.000 1.049 150 K CA 1.166 57.478 56.287 0.042 0.000 0.933 150 K CB -0.142 32.374 32.500 0.027 0.000 0.717 150 K HN 0.063 nan 8.250 nan 0.000 0.442 151 A N 1.700 124.531 122.820 0.018 0.000 1.845 151 A HA -0.154 4.166 4.320 -0.000 0.000 0.215 151 A C 2.114 179.716 177.584 0.030 0.000 1.195 151 A CA 1.122 53.173 52.037 0.024 0.000 0.616 151 A CB -0.796 18.207 19.000 0.006 0.000 0.832 151 A HN 0.275 nan 8.150 nan 0.000 0.443 152 L N -0.606 120.604 121.223 -0.022 0.000 2.081 152 L HA -0.242 4.098 4.340 -0.000 0.000 0.212 152 L C 1.921 178.839 176.870 0.081 0.000 1.080 152 L CA 2.145 56.960 54.840 -0.041 0.000 0.754 152 L CB -0.478 41.417 42.059 -0.273 0.000 0.893 152 L HN 0.375 nan 8.230 nan 0.000 0.433 153 D N -0.065 120.438 120.400 0.170 0.000 2.144 153 D HA -0.162 4.478 4.640 -0.000 0.000 0.200 153 D C 2.228 178.652 176.300 0.206 0.000 0.978 153 D CA 1.236 55.411 54.000 0.293 0.000 0.833 153 D CB 0.002 40.985 40.800 0.306 0.000 0.961 153 D HN 0.399 nan 8.370 nan 0.000 0.470 154 I N 0.789 121.439 120.570 0.133 0.000 2.315 154 I HA -0.215 3.955 4.170 -0.000 0.000 0.248 154 I C 2.366 178.535 176.117 0.087 0.000 1.117 154 I CA 0.769 62.131 61.300 0.102 0.000 1.404 154 I CB -0.086 37.960 38.000 0.077 0.000 1.071 154 I HN -0.082 nan 8.210 nan 0.000 0.419 155 A N 0.701 123.582 122.820 0.100 0.000 1.972 155 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 155 A C 2.376 179.995 177.584 0.059 0.000 1.169 155 A CA 1.761 53.879 52.037 0.135 0.000 0.635 155 A CB -1.221 17.866 19.000 0.146 0.000 0.810 155 A HN 0.464 nan 8.150 nan 0.000 0.446 156 G N -0.707 108.081 108.800 -0.019 0.000 2.448 156 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.218 156 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.218 156 G C 1.023 175.863 174.900 -0.099 0.000 1.135 156 G CA 1.019 45.990 45.100 -0.216 0.000 0.784 156 G HN 0.483 nan 8.290 nan 0.000 0.543 157 D N 0.101 120.549 120.400 0.081 0.000 2.289 157 D HA 0.084 4.724 4.640 -0.000 0.000 0.207 157 D C 2.343 178.634 176.300 -0.015 0.000 0.966 157 D CA 0.199 54.270 54.000 0.118 0.000 0.868 157 D CB 0.446 41.324 40.800 0.130 0.000 0.943 157 D HN 0.369 nan 8.370 nan 0.000 0.514 158 I N 0.118 120.634 120.570 -0.091 0.000 2.512 158 I HA -0.026 4.144 4.170 -0.000 0.000 0.247 158 I C 1.206 177.162 176.117 -0.268 0.000 1.094 158 I CA 0.097 61.246 61.300 -0.251 0.000 1.427 158 I CB 0.411 38.126 38.000 -0.474 0.000 1.149 158 I HN -0.045 nan 8.210 nan 0.000 0.438 159 C N 3.176 122.381 119.300 -0.158 0.000 2.566 159 C HA 0.162 4.622 4.460 -0.000 0.000 0.393 159 C C 1.989 176.944 174.990 -0.059 0.000 1.309 159 C CA -0.708 58.299 59.018 -0.018 0.000 1.801 159 C CB -0.396 27.471 27.740 0.212 0.000 2.493 159 C HN 0.329 nan 8.230 nan 0.000 0.575 160 I N 5.132 125.605 120.570 -0.162 0.000 2.700 160 I HA -0.082 4.088 4.170 -0.000 0.000 0.261 160 I C 0.936 176.838 176.117 -0.359 0.000 1.219 160 I CA 1.645 62.762 61.300 -0.304 0.000 1.463 160 I CB -0.755 36.968 38.000 -0.461 0.000 1.092 160 I HN 0.767 nan 8.210 nan 0.000 0.452 161 Y N -0.367 119.949 120.300 0.026 0.000 2.555 161 Y HA 0.224 4.774 4.550 -0.000 0.000 0.259 161 Y C 0.715 176.621 175.900 0.011 0.000 1.179 161 Y CA -0.333 57.779 58.100 0.020 0.000 1.230 161 Y CB 0.159 38.636 38.460 0.028 0.000 1.146 161 Y HN -0.144 nan 8.280 nan 0.000 0.526 162 T N 1.651 116.262 114.554 0.095 0.000 2.848 162 T HA 0.329 4.679 4.350 -0.000 0.000 0.285 162 T C -0.304 174.361 174.700 -0.058 0.000 0.995 162 T CA -0.891 61.232 62.100 0.038 0.000 0.970 162 T CB 1.189 70.081 68.868 0.041 0.000 0.976 162 T HN 0.265 nan 8.240 nan 0.000 0.441 163 N N 0.907 119.574 118.700 -0.055 0.000 2.725 163 N HA 0.321 5.061 4.740 -0.000 0.000 0.312 163 N C -0.051 175.297 175.510 -0.270 0.000 1.295 163 N CA -0.650 52.339 53.050 -0.103 0.000 0.914 163 N CB 0.217 38.727 38.487 0.039 0.000 1.177 163 N HN 0.523 nan 8.380 nan 0.000 0.601 164 H N -2.307 116.766 119.070 0.004 0.000 2.520 164 H HA 0.294 4.850 4.556 -0.000 0.000 0.284 164 H C -0.963 174.160 175.328 -0.342 0.000 1.037 164 H CA -0.587 55.355 56.048 -0.177 0.000 1.168 164 H CB -0.377 29.293 29.762 -0.154 0.000 1.497 164 H HN 0.408 nan 8.280 nan 0.000 0.547 165 F N 2.720 122.584 119.950 -0.143 0.000 2.445 165 F HA 0.218 4.745 4.527 -0.000 0.000 0.359 165 F C -0.203 175.592 175.800 -0.008 0.000 1.101 165 F CA -0.496 57.448 58.000 -0.094 0.000 1.177 165 F CB 0.220 39.212 39.000 -0.015 0.000 1.110 165 F HN 0.163 nan 8.300 nan 0.000 0.522 166 H N 3.097 121.874 119.070 -0.488 0.000 2.651 166 H HA 0.550 5.106 4.556 -0.000 0.000 0.353 166 H C -0.661 174.433 175.328 -0.390 0.000 1.178 166 H CA -1.363 54.517 56.048 -0.279 0.000 1.224 166 H CB 1.986 31.649 29.762 -0.165 0.000 1.702 166 H HN 0.492 nan 8.280 nan 0.000 0.550 167 T N 2.464 117.021 114.554 0.005 0.000 3.143 167 T HA 0.457 4.807 4.350 -0.000 0.000 0.312 167 T C -0.173 174.529 174.700 0.002 0.000 0.986 167 T CA -0.490 61.613 62.100 0.006 0.000 1.024 167 T CB 0.596 69.537 68.868 0.121 0.000 1.030 167 T HN 0.318 nan 8.240 nan 0.000 0.448 168 I N 2.302 122.863 120.570 -0.015 0.000 2.693 168 I HA 0.639 4.809 4.170 -0.000 0.000 0.303 168 I C -0.444 175.671 176.117 -0.003 0.000 1.025 168 I CA -1.067 60.221 61.300 -0.021 0.000 1.086 168 I CB 2.074 40.050 38.000 -0.040 0.000 1.268 168 I HN 0.316 nan 8.210 nan 0.000 0.440 169 E N 3.612 123.813 120.200 0.002 0.000 2.263 169 E HA 0.408 4.758 4.350 -0.000 0.000 0.268 169 E C -1.342 175.269 176.600 0.019 0.000 0.884 169 E CA -0.558 55.849 56.400 0.013 0.000 0.766 169 E CB 2.727 32.438 29.700 0.019 0.000 1.196 169 E HN 0.554 nan 8.360 nan 0.000 0.416 170 E N 2.096 122.311 120.200 0.025 0.000 2.263 170 E HA 0.612 4.962 4.350 -0.000 0.000 0.264 170 E C -1.412 175.237 176.600 0.080 0.000 0.923 170 E CA -0.868 55.559 56.400 0.045 0.000 0.802 170 E CB 1.351 31.059 29.700 0.013 0.000 1.228 170 E HN 0.185 nan 8.360 nan 0.000 0.417 171 L N 2.121 123.423 121.223 0.132 0.000 2.409 171 L HA 0.499 4.839 4.340 -0.000 0.000 0.272 171 L C -1.537 175.469 176.870 0.225 0.000 0.980 171 L CA -0.157 54.783 54.840 0.168 0.000 0.826 171 L CB 2.113 44.280 42.059 0.181 0.000 1.268 171 L HN 0.468 nan 8.230 nan 0.000 0.407 172 S N 3.929 119.736 115.700 0.177 0.000 2.449 172 S HA 0.500 4.970 4.470 -0.000 0.000 0.310 172 S C -0.365 174.267 174.600 0.054 0.000 1.096 172 S CA -0.238 58.001 58.200 0.066 0.000 1.095 172 S CB 0.879 64.149 63.200 0.116 0.000 1.007 172 S HN 0.684 nan 8.310 nan 0.000 0.474 173 Y N 0.653 120.899 120.300 -0.091 0.000 2.438 173 Y HA 0.558 5.108 4.550 -0.000 0.000 0.274 173 Y C 0.108 175.952 175.900 -0.093 0.000 1.085 173 Y CA -0.874 57.186 58.100 -0.066 0.000 1.199 173 Y CB -0.467 37.969 38.460 -0.039 0.000 1.317 173 Y HN 0.398 nan 8.280 nan 0.000 0.545 174 K N 0.000 120.057 120.400 -0.571 0.000 2.780 174 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 174 K CA 0.000 56.072 56.287 -0.359 0.000 0.838 174 K CB 0.000 32.357 32.500 -0.238 0.000 1.064 174 K HN 0.000 nan 8.250 nan 0.000 0.543