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 1iru_1_L DATA FIRST_RESID 1 DATA SEQUENCE TTTLAFKFRH GVIVAADSRA TAGAYIASQT VKKVIEINPY LLGTMAGGAA DATA SEQUENCE DCSFWERLLA RQCRIYELRN KERISVAAAS KLLANMVYQY KGMGLSMGTM DATA SEQUENCE ICGWDKRGPG LYYVDSEGNR ISGATFSVGS GSVYAYGVMD RGYSYDLEVE DATA SEQUENCE QAYDLARRAI YQATYRDAYS GGAVNLYHVR EDGWIRVSSD NVADLHEKYS DATA SEQUENCE G 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 0.000 174.730 174.700 0.050 0.000 1.109 1 T CA 0.000 62.133 62.100 0.056 0.000 1.349 1 T CB 0.000 68.888 68.868 0.033 0.000 0.612 2 T N 2.603 117.177 114.554 0.032 0.000 3.031 2 T HA 0.740 5.090 4.350 -0.000 0.000 0.305 2 T C -0.342 174.358 174.700 -0.001 0.000 0.985 2 T CA -0.832 61.282 62.100 0.022 0.000 1.008 2 T CB 1.568 70.460 68.868 0.040 0.000 1.005 2 T HN 0.887 nan 8.240 nan 0.000 0.444 3 T N 0.913 115.454 114.554 -0.020 0.000 2.901 3 T HA 0.917 5.267 4.350 -0.000 0.000 0.293 3 T C -1.137 173.530 174.700 -0.055 0.000 1.084 3 T CA -1.022 61.060 62.100 -0.031 0.000 1.008 3 T CB 1.622 70.474 68.868 -0.027 0.000 1.170 3 T HN 0.718 nan 8.240 nan 0.000 0.509 4 L N -1.913 119.282 121.223 -0.046 0.000 2.794 4 L HA 1.021 5.361 4.340 -0.000 0.000 0.261 4 L C -1.414 175.438 176.870 -0.029 0.000 0.989 4 L CA -1.266 53.545 54.840 -0.047 0.000 0.900 4 L CB 1.266 43.288 42.059 -0.061 0.000 1.473 4 L HN 1.340 nan 8.230 nan 0.000 0.414 5 A N 1.543 124.366 122.820 0.005 0.000 2.540 5 A HA 0.901 5.221 4.320 -0.000 0.000 0.297 5 A C -1.502 176.086 177.584 0.007 0.000 1.056 5 A CA -0.266 51.739 52.037 -0.053 0.000 0.700 5 A CB 1.196 20.201 19.000 0.008 0.000 1.280 5 A HN 1.808 nan 8.150 nan 0.000 0.398 6 F N 0.282 120.170 119.950 -0.104 0.000 2.631 6 F HA 0.813 5.340 4.527 -0.000 0.000 0.308 6 F C -0.601 175.174 175.800 -0.042 0.000 1.097 6 F CA -1.043 56.848 58.000 -0.181 0.000 0.952 6 F CB 1.637 40.418 39.000 -0.364 0.000 1.307 6 F HN 0.625 nan 8.300 nan 0.000 0.450 7 K N 2.882 123.447 120.400 0.275 0.000 2.259 7 K HA 0.752 5.072 4.320 -0.000 0.000 0.252 7 K C -1.427 175.531 176.600 0.596 0.000 0.936 7 K CA -0.538 55.953 56.287 0.340 0.000 0.810 7 K CB 2.477 35.089 32.500 0.186 0.000 1.143 7 K HN 0.951 nan 8.250 nan 0.000 0.427 8 F N -0.843 119.114 119.950 0.012 0.000 3.233 8 F HA 0.466 4.993 4.527 -0.000 0.000 0.324 8 F C 1.554 176.674 175.800 -1.133 0.000 1.443 8 F CA -1.548 56.107 58.000 -0.575 0.000 1.043 8 F CB 0.684 39.534 39.000 -0.250 0.000 1.662 8 F HN 0.360 nan 8.300 nan 0.000 0.447 9 R N -0.371 119.299 120.500 -1.382 0.000 2.073 9 R HA -0.039 4.301 4.340 -0.000 0.000 0.229 9 R C 1.277 177.026 176.300 -0.919 0.000 1.120 9 R CA 1.250 56.711 56.100 -1.064 0.000 0.967 9 R CB -0.401 29.345 30.300 -0.923 0.000 0.862 9 R HN 0.580 nan 8.270 nan 0.000 0.436 10 H N -0.602 117.780 119.070 -1.147 0.000 2.610 10 H HA 0.274 4.830 4.556 -0.000 0.000 0.302 10 H C 0.898 176.166 175.328 -0.099 0.000 1.063 10 H CA 0.701 56.405 56.048 -0.573 0.000 1.159 10 H CB 0.528 29.982 29.762 -0.513 0.000 1.427 10 H HN 0.533 nan 8.280 nan 0.000 0.553 11 G N 0.078 108.789 108.800 -0.149 0.000 2.659 11 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.214 11 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.214 11 G C -1.205 173.847 174.900 0.254 0.000 1.191 11 G CA -0.235 44.928 45.100 0.104 0.000 1.141 11 G HN 0.207 nan 8.290 nan 0.000 0.581 12 V N 1.357 121.473 119.914 0.338 0.000 2.686 12 V HA 0.649 4.769 4.120 -0.000 0.000 0.306 12 V C -0.242 175.818 176.094 -0.058 0.000 1.065 12 V CA -0.833 61.545 62.300 0.130 0.000 0.894 12 V CB 1.788 33.672 31.823 0.103 0.000 1.004 12 V HN 0.743 nan 8.190 nan 0.000 0.424 13 I N 4.134 124.402 120.570 -0.504 0.000 2.437 13 I HA 0.643 4.812 4.170 -0.000 0.000 0.298 13 I C -0.351 175.500 176.117 -0.443 0.000 0.984 13 I CA -0.617 60.312 61.300 -0.617 0.000 1.214 13 I CB 1.884 39.178 38.000 -1.177 0.000 1.365 13 I HN 0.331 nan 8.210 nan 0.000 0.469 14 V N 4.573 124.354 119.914 -0.221 0.000 2.612 14 V HA 0.797 4.917 4.120 -0.000 0.000 0.301 14 V C -0.120 175.932 176.094 -0.070 0.000 1.059 14 V CA -0.536 61.681 62.300 -0.138 0.000 0.886 14 V CB 1.683 33.437 31.823 -0.116 0.000 1.007 14 V HN 0.940 nan 8.190 nan 0.000 0.426 15 A N 3.479 126.263 122.820 -0.060 0.000 2.479 15 A HA 1.113 5.433 4.320 -0.000 0.000 0.296 15 A C -0.532 177.043 177.584 -0.016 0.000 1.121 15 A CA -0.195 51.836 52.037 -0.010 0.000 0.743 15 A CB 2.238 21.243 19.000 0.009 0.000 1.323 15 A HN 2.094 nan 8.150 nan 0.000 0.415 16 A N 0.499 123.323 122.820 0.006 0.000 2.590 16 A HA 0.606 4.926 4.320 -0.000 0.000 0.294 16 A C -0.935 176.659 177.584 0.016 0.000 1.046 16 A CA -0.076 51.960 52.037 -0.002 0.000 0.684 16 A CB 0.583 19.564 19.000 -0.032 0.000 1.279 16 A HN 1.152 nan 8.150 nan 0.000 0.415 17 D N -0.018 120.390 120.400 0.013 0.000 2.425 17 D HA 0.421 5.060 4.640 -0.000 0.000 0.274 17 D C 0.722 177.029 176.300 0.011 0.000 1.242 17 D CA 0.441 54.451 54.000 0.017 0.000 1.060 17 D CB 0.940 41.747 40.800 0.013 0.000 1.112 17 D HN 0.980 nan 8.370 nan 0.000 0.561 18 S N -2.373 113.332 115.700 0.008 0.000 3.009 18 S HA 0.130 4.600 4.470 -0.000 0.000 0.254 18 S C 0.383 174.980 174.600 -0.005 0.000 1.004 18 S CA -0.763 57.439 58.200 0.004 0.000 1.119 18 S CB 0.120 63.325 63.200 0.009 0.000 1.075 18 S HN 0.532 nan 8.310 nan 0.000 0.618 19 R N 1.522 122.019 120.500 -0.004 0.000 2.357 19 R HA 0.717 5.057 4.340 -0.000 0.000 0.296 19 R C -0.765 175.535 176.300 0.000 0.000 1.052 19 R CA 0.045 56.137 56.100 -0.013 0.000 0.988 19 R CB 0.865 31.154 30.300 -0.018 0.000 1.025 19 R HN 0.363 nan 8.270 nan 0.000 0.469 20 A N 3.144 125.954 122.820 -0.016 0.000 2.343 20 A HA 0.470 4.790 4.320 -0.000 0.000 0.308 20 A C -0.525 177.053 177.584 -0.011 0.000 1.092 20 A CA -0.671 51.366 52.037 -0.001 0.000 0.751 20 A CB 1.488 20.484 19.000 -0.007 0.000 1.203 20 A HN 0.846 nan 8.150 nan 0.000 0.452 21 T N -1.213 113.367 114.554 0.042 0.000 2.940 21 T HA 0.819 5.169 4.350 -0.000 0.000 0.288 21 T C -0.227 174.525 174.700 0.087 0.000 1.045 21 T CA -0.234 61.904 62.100 0.063 0.000 1.018 21 T CB 1.960 70.944 68.868 0.193 0.000 1.151 21 T HN 1.804 nan 8.240 nan 0.000 0.529 22 A N 0.620 123.520 122.820 0.133 0.000 2.815 22 A HA 0.791 5.111 4.320 -0.000 0.000 0.318 22 A C 0.921 178.604 177.584 0.165 0.000 1.186 22 A CA 0.081 52.206 52.037 0.146 0.000 0.754 22 A CB -0.312 18.812 19.000 0.207 0.000 1.151 22 A HN 2.201 nan 8.150 nan 0.000 0.452 23 G N 1.299 110.177 108.800 0.130 0.000 2.523 23 G HA2 0.077 4.037 3.960 -0.000 0.000 0.271 23 G HA3 0.077 4.037 3.960 -0.000 0.000 0.271 23 G C 1.272 176.319 174.900 0.244 0.000 1.146 23 G CA 0.725 45.910 45.100 0.141 0.000 0.961 23 G HN 1.980 nan 8.290 nan 0.000 0.549 24 A N -1.131 121.814 122.820 0.208 0.000 2.147 24 A HA 0.540 4.860 4.320 -0.000 0.000 0.211 24 A C 0.980 178.652 177.584 0.148 0.000 1.160 24 A CA 1.328 53.472 52.037 0.177 0.000 0.781 24 A CB -0.081 18.985 19.000 0.110 0.000 0.842 24 A HN 1.600 nan 8.150 nan 0.000 0.475 25 Y N 1.808 122.136 120.300 0.047 0.000 2.544 25 Y HA 0.275 4.825 4.550 -0.000 0.000 0.330 25 Y C 0.101 176.017 175.900 0.028 0.000 1.136 25 Y CA -1.361 56.754 58.100 0.025 0.000 1.417 25 Y CB 0.234 38.706 38.460 0.022 0.000 1.229 25 Y HN 0.139 nan 8.280 nan 0.000 0.532 26 I N 7.869 128.091 120.570 -0.579 0.000 2.406 26 I HA 0.045 4.215 4.170 -0.000 0.000 0.293 26 I C 1.124 176.704 176.117 -0.895 0.000 1.101 26 I CA 0.377 61.370 61.300 -0.512 0.000 1.334 26 I CB -0.011 37.786 38.000 -0.339 0.000 1.421 26 I HN 0.899 nan 8.210 nan 0.000 0.513 27 A N 4.790 127.305 122.820 -0.507 0.000 2.081 27 A HA 0.178 4.497 4.320 -0.000 0.000 0.214 27 A C 1.037 178.521 177.584 -0.166 0.000 1.158 27 A CA 0.486 52.328 52.037 -0.325 0.000 0.724 27 A CB 0.258 19.241 19.000 -0.030 0.000 0.826 27 A HN 0.642 nan 8.150 nan 0.000 0.463 28 S N -2.314 113.299 115.700 -0.146 0.000 2.597 28 S HA 0.450 4.920 4.470 -0.000 0.000 0.274 28 S C -1.211 173.348 174.600 -0.069 0.000 1.132 28 S CA -0.484 57.668 58.200 -0.080 0.000 0.835 28 S CB 1.030 64.209 63.200 -0.036 0.000 1.092 28 S HN 0.273 nan 8.310 nan 0.000 0.457 29 Q N 1.227 120.999 119.800 -0.047 0.000 2.055 29 Q HA 0.181 4.521 4.340 -0.000 0.000 0.226 29 Q C -0.024 175.968 176.000 -0.014 0.000 0.805 29 Q CA 0.187 55.970 55.803 -0.033 0.000 1.072 29 Q CB 1.183 29.897 28.738 -0.040 0.000 1.219 29 Q HN 0.743 nan 8.270 nan 0.000 0.451 30 T N -3.289 111.260 114.554 -0.010 0.000 3.331 30 T HA 0.320 4.670 4.350 -0.000 0.000 0.282 30 T C 0.075 174.777 174.700 0.003 0.000 1.010 30 T CA -0.235 61.866 62.100 0.002 0.000 0.928 30 T CB 0.134 69.005 68.868 0.005 0.000 1.154 30 T HN -0.136 nan 8.240 nan 0.000 0.516 31 V N 2.376 122.289 119.914 -0.001 0.000 2.488 31 V HA 0.305 4.425 4.120 -0.000 0.000 0.277 31 V C 0.430 176.522 176.094 -0.005 0.000 1.046 31 V CA -0.562 61.736 62.300 -0.004 0.000 0.986 31 V CB 0.867 32.686 31.823 -0.007 0.000 0.989 31 V HN 0.468 nan 8.190 nan 0.000 0.475 32 K N 4.914 125.308 120.400 -0.010 0.000 2.183 32 K HA 0.237 4.557 4.320 -0.000 0.000 0.272 32 K C 0.670 177.234 176.600 -0.059 0.000 1.113 32 K CA -0.166 56.109 56.287 -0.021 0.000 0.949 32 K CB 0.429 32.921 32.500 -0.014 0.000 1.365 32 K HN 0.521 nan 8.250 nan 0.000 0.420 33 K N 0.706 121.068 120.400 -0.063 0.000 2.525 33 K HA 0.027 4.347 4.320 -0.000 0.000 0.192 33 K C 0.204 176.710 176.600 -0.156 0.000 1.029 33 K CA 0.304 56.541 56.287 -0.084 0.000 1.029 33 K CB 0.380 32.848 32.500 -0.053 0.000 0.814 33 K HN 0.161 nan 8.250 nan 0.000 0.503 34 V N 2.990 122.755 119.914 -0.248 0.000 2.318 34 V HA 0.214 4.334 4.120 -0.000 0.000 0.271 34 V C -0.063 175.756 176.094 -0.459 0.000 1.030 34 V CA -0.545 61.477 62.300 -0.464 0.000 0.844 34 V CB 0.778 32.068 31.823 -0.888 0.000 1.015 34 V HN 0.130 nan 8.190 nan 0.000 0.460 35 I N 4.405 124.768 120.570 -0.345 0.000 2.379 35 I HA 0.206 4.375 4.170 -0.000 0.000 0.290 35 I C 0.755 176.665 176.117 -0.344 0.000 1.063 35 I CA -0.095 61.044 61.300 -0.267 0.000 1.351 35 I CB 0.774 38.675 38.000 -0.165 0.000 1.410 35 I HN 0.615 nan 8.210 nan 0.000 0.505 36 E N 6.579 126.593 120.200 -0.311 0.000 1.842 36 E HA 0.102 4.452 4.350 -0.000 0.000 0.278 36 E C 0.968 177.512 176.600 -0.094 0.000 1.171 36 E CA -0.125 56.100 56.400 -0.292 0.000 1.127 36 E CB 0.298 29.931 29.700 -0.111 0.000 1.100 36 E HN 0.609 nan 8.360 nan 0.000 0.456 37 I N 1.175 121.665 120.570 -0.134 0.000 2.052 37 I HA -0.298 3.872 4.170 -0.000 0.000 0.235 37 I C 0.914 176.992 176.117 -0.065 0.000 1.046 37 I CA 1.306 62.545 61.300 -0.101 0.000 1.308 37 I CB -0.048 37.872 38.000 -0.134 0.000 1.031 37 I HN 0.384 nan 8.210 nan 0.000 0.395 38 N N -0.826 117.829 118.700 -0.076 0.000 2.629 38 N HA 0.255 4.995 4.740 -0.000 0.000 0.279 38 N C -2.156 173.497 175.510 0.239 0.000 1.344 38 N CA -1.319 51.658 53.050 -0.120 0.000 0.789 38 N CB 1.072 39.071 38.487 -0.812 0.000 1.508 38 N HN -0.142 nan 8.380 nan 0.000 0.516 39 P HA -0.009 nan 4.420 nan 0.000 0.242 39 P C -0.007 177.355 177.300 0.103 0.000 1.197 39 P CA 1.063 64.192 63.100 0.048 0.000 0.765 39 P CB -0.204 31.455 31.700 -0.069 0.000 0.936 40 Y N -2.863 117.585 120.300 0.245 0.000 2.563 40 Y HA 0.563 5.113 4.550 -0.000 0.000 0.250 40 Y C 0.187 176.285 175.900 0.330 0.000 1.126 40 Y CA -0.822 57.429 58.100 0.253 0.000 1.231 40 Y CB 0.082 38.627 38.460 0.141 0.000 1.288 40 Y HN -0.302 nan 8.280 nan 0.000 0.537 41 L N 2.387 123.676 121.223 0.110 0.000 2.431 41 L HA 0.578 4.918 4.340 -0.000 0.000 0.266 41 L C -1.174 175.684 176.870 -0.020 0.000 0.978 41 L CA -0.883 53.982 54.840 0.042 0.000 0.822 41 L CB 3.015 44.990 42.059 -0.140 0.000 1.310 41 L HN 0.089 nan 8.230 nan 0.000 0.409 42 L N 1.804 122.995 121.223 -0.054 0.000 2.354 42 L HA 0.839 5.179 4.340 -0.000 0.000 0.269 42 L C 0.078 176.855 176.870 -0.155 0.000 1.005 42 L CA -0.568 54.142 54.840 -0.216 0.000 0.819 42 L CB 2.184 44.065 42.059 -0.297 0.000 1.311 42 L HN 0.669 nan 8.230 nan 0.000 0.423 43 G N 0.043 108.721 108.800 -0.203 0.000 2.574 43 G HA2 0.698 4.658 3.960 -0.000 0.000 0.299 43 G HA3 0.698 4.658 3.960 -0.000 0.000 0.299 43 G C -0.791 174.012 174.900 -0.162 0.000 1.298 43 G CA -0.351 44.667 45.100 -0.137 0.000 0.952 43 G HN 0.516 nan 8.290 nan 0.000 0.477 44 T N -1.694 112.798 114.554 -0.104 0.000 2.949 44 T HA 0.725 5.075 4.350 -0.000 0.000 0.287 44 T C -0.088 174.573 174.700 -0.065 0.000 1.034 44 T CA -0.808 61.233 62.100 -0.098 0.000 1.018 44 T CB 1.958 70.790 68.868 -0.059 0.000 1.135 44 T HN 0.597 nan 8.240 nan 0.000 0.532 45 M N 1.766 121.333 119.600 -0.056 0.000 2.085 45 M HA 0.657 5.137 4.480 -0.000 0.000 0.309 45 M C -1.564 174.729 176.300 -0.012 0.000 0.947 45 M CA -0.603 54.679 55.300 -0.030 0.000 0.918 45 M CB 0.805 33.383 32.600 -0.036 0.000 1.504 45 M HN 1.044 nan 8.290 nan 0.000 0.420 46 A N 3.639 126.460 122.820 0.002 0.000 2.549 46 A HA 0.933 5.253 4.320 -0.000 0.000 0.297 46 A C 0.094 177.685 177.584 0.011 0.000 1.061 46 A CA 0.180 52.225 52.037 0.012 0.000 0.690 46 A CB 1.218 20.236 19.000 0.029 0.000 1.287 46 A HN 1.499 nan 8.150 nan 0.000 0.402 47 G N 0.616 109.419 108.800 0.006 0.000 2.669 47 G HA2 0.312 4.271 3.960 -0.000 0.000 0.250 47 G HA3 0.312 4.271 3.960 -0.000 0.000 0.250 47 G C 0.748 175.647 174.900 -0.002 0.000 1.247 47 G CA 0.169 45.268 45.100 -0.001 0.000 0.958 47 G HN 2.277 nan 8.290 nan 0.000 0.559 48 G N 0.187 108.990 108.800 0.005 0.000 2.320 48 G HA2 0.691 4.651 3.960 -0.000 0.000 0.300 48 G HA3 0.691 4.651 3.960 -0.000 0.000 0.300 48 G C 1.031 175.943 174.900 0.021 0.000 1.126 48 G CA 1.293 46.399 45.100 0.010 0.000 0.896 48 G HN 1.787 nan 8.290 nan 0.000 0.436 49 A N 3.448 126.276 122.820 0.014 0.000 1.841 49 A HA 0.057 4.377 4.320 -0.000 0.000 0.216 49 A C 2.812 180.413 177.584 0.028 0.000 1.199 49 A CA 2.624 54.671 52.037 0.016 0.000 0.621 49 A CB -0.955 18.051 19.000 0.009 0.000 0.835 49 A HN 1.356 nan 8.150 nan 0.000 0.445 50 A N -0.377 122.456 122.820 0.022 0.000 1.948 50 A HA -0.239 4.081 4.320 -0.000 0.000 0.220 50 A C 1.770 179.395 177.584 0.069 0.000 1.177 50 A CA 2.125 54.178 52.037 0.027 0.000 0.636 50 A CB -0.753 18.238 19.000 -0.014 0.000 0.815 50 A HN 0.523 nan 8.150 nan 0.000 0.449 51 D N -0.516 119.935 120.400 0.085 0.000 2.117 51 D HA -0.126 4.514 4.640 -0.000 0.000 0.197 51 D C 2.061 178.535 176.300 0.291 0.000 0.987 51 D CA 1.505 55.626 54.000 0.202 0.000 0.829 51 D CB -0.570 40.313 40.800 0.138 0.000 0.961 51 D HN 0.475 nan 8.370 nan 0.000 0.460 52 C N 0.303 119.694 119.300 0.152 0.000 2.476 52 C HA -0.025 4.435 4.460 -0.000 0.000 0.278 52 C C 3.012 178.063 174.990 0.102 0.000 1.274 52 C CA 0.505 59.596 59.018 0.122 0.000 1.713 52 C CB -0.817 26.950 27.740 0.045 0.000 2.039 52 C HN 0.288 nan 8.230 nan 0.000 0.484 53 S N 0.787 116.525 115.700 0.064 0.000 2.353 53 S HA -0.217 4.252 4.470 -0.000 0.000 0.222 53 S C 1.539 176.142 174.600 0.004 0.000 1.035 53 S CA 1.862 60.075 58.200 0.022 0.000 1.025 53 S CB -0.665 62.547 63.200 0.019 0.000 0.902 53 S HN 0.588 nan 8.310 nan 0.000 0.440 54 F N 0.969 120.834 119.950 -0.143 0.000 2.025 54 F HA -0.193 4.334 4.527 -0.000 0.000 0.297 54 F C 1.974 177.549 175.800 -0.375 0.000 1.132 54 F CA 1.672 59.487 58.000 -0.308 0.000 1.191 54 F CB -0.597 38.123 39.000 -0.467 0.000 0.963 54 F HN 0.234 nan 8.300 nan 0.000 0.481 55 W N 0.802 122.163 121.300 0.102 0.000 2.358 55 W HA -0.139 4.521 4.660 -0.000 0.000 0.303 55 W C 2.497 178.956 176.519 -0.101 0.000 1.208 55 W CA 1.589 58.927 57.345 -0.011 0.000 1.274 55 W CB -0.705 28.776 29.460 0.035 0.000 1.138 55 W HN 0.074 nan 8.180 nan 0.000 0.515 56 E N -0.083 120.172 120.200 0.092 0.000 2.150 56 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 56 E C 2.154 178.705 176.600 -0.082 0.000 0.985 56 E CA 0.861 57.263 56.400 0.004 0.000 0.814 56 E CB -0.274 29.418 29.700 -0.014 0.000 0.752 56 E HN 0.262 nan 8.360 nan 0.000 0.466 57 R N 0.699 121.104 120.500 -0.158 0.000 2.092 57 R HA -0.146 4.193 4.340 -0.000 0.000 0.231 57 R C 2.273 178.430 176.300 -0.238 0.000 1.119 57 R CA 0.798 56.775 56.100 -0.204 0.000 0.970 57 R CB -0.123 30.012 30.300 -0.275 0.000 0.864 57 R HN 0.113 nan 8.270 nan 0.000 0.440 58 L N 0.904 121.926 121.223 -0.335 0.000 2.083 58 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 58 L C 2.142 178.949 176.870 -0.105 0.000 1.083 58 L CA 1.259 55.925 54.840 -0.291 0.000 0.752 58 L CB -0.491 41.350 42.059 -0.362 0.000 0.899 58 L HN 0.263 nan 8.230 nan 0.000 0.433 59 L N -0.552 120.641 121.223 -0.051 0.000 2.083 59 L HA -0.091 4.249 4.340 -0.000 0.000 0.209 59 L C 2.487 179.334 176.870 -0.038 0.000 1.083 59 L CA 2.005 56.836 54.840 -0.015 0.000 0.752 59 L CB -1.050 41.005 42.059 -0.006 0.000 0.899 59 L HN 0.237 nan 8.230 nan 0.000 0.433 60 A N -0.130 122.651 122.820 -0.065 0.000 1.883 60 A HA -0.278 4.042 4.320 -0.000 0.000 0.217 60 A C 2.549 180.116 177.584 -0.029 0.000 1.186 60 A CA 1.924 53.924 52.037 -0.061 0.000 0.624 60 A CB -0.724 18.233 19.000 -0.072 0.000 0.822 60 A HN 0.548 nan 8.150 nan 0.000 0.444 61 R N -0.948 119.524 120.500 -0.046 0.000 2.083 61 R HA -0.251 4.089 4.340 -0.000 0.000 0.237 61 R C 2.338 178.649 176.300 0.017 0.000 1.137 61 R CA 2.119 58.204 56.100 -0.025 0.000 0.951 61 R CB -0.340 29.922 30.300 -0.064 0.000 0.851 61 R HN 0.486 nan 8.270 nan 0.000 0.434 62 Q N 0.201 120.013 119.800 0.021 0.000 2.124 62 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 62 Q C 2.069 178.130 176.000 0.103 0.000 0.977 62 Q CA 2.042 57.881 55.803 0.060 0.000 0.850 62 Q CB -0.394 28.376 28.738 0.053 0.000 0.901 62 Q HN 0.465 nan 8.270 nan 0.000 0.429 63 C N -0.383 118.964 119.300 0.078 0.000 2.446 63 C HA -0.023 4.437 4.460 -0.000 0.000 0.277 63 C C 2.597 177.716 174.990 0.216 0.000 1.275 63 C CA 0.913 60.007 59.018 0.126 0.000 1.727 63 C CB -0.803 26.980 27.740 0.072 0.000 2.010 63 C HN 0.499 nan 8.230 nan 0.000 0.486 64 R N 1.501 122.092 120.500 0.152 0.000 2.073 64 R HA -0.046 4.294 4.340 -0.000 0.000 0.234 64 R C 1.901 178.284 176.300 0.137 0.000 1.134 64 R CA 1.814 58.004 56.100 0.150 0.000 0.952 64 R CB -0.797 29.559 30.300 0.093 0.000 0.850 64 R HN 0.357 nan 8.270 nan 0.000 0.433 65 I N 0.178 120.819 120.570 0.118 0.000 2.127 65 I HA -0.299 3.871 4.170 -0.000 0.000 0.241 65 I C 2.121 178.309 176.117 0.118 0.000 1.075 65 I CA 1.504 62.861 61.300 0.095 0.000 1.334 65 I CB -1.333 36.716 38.000 0.082 0.000 1.040 65 I HN 0.217 nan 8.210 nan 0.000 0.405 66 Y N 1.813 122.141 120.300 0.047 0.000 2.114 66 Y HA -0.338 4.212 4.550 -0.000 0.000 0.282 66 Y C 2.825 178.751 175.900 0.044 0.000 1.165 66 Y CA 2.534 60.662 58.100 0.046 0.000 1.148 66 Y CB -0.259 38.236 38.460 0.058 0.000 0.972 66 Y HN 0.279 nan 8.280 nan 0.000 0.504 67 E N 0.034 120.409 120.200 0.291 0.000 2.058 67 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 67 E C 2.106 178.726 176.600 0.034 0.000 0.997 67 E CA 1.694 58.198 56.400 0.173 0.000 0.801 67 E CB -0.383 29.427 29.700 0.182 0.000 0.746 67 E HN 0.619 nan 8.360 nan 0.000 0.450 68 L N 0.079 121.324 121.223 0.036 0.000 2.191 68 L HA -0.124 4.216 4.340 -0.000 0.000 0.212 68 L C 2.543 179.389 176.870 -0.039 0.000 1.103 68 L CA 1.024 55.866 54.840 0.003 0.000 0.769 68 L CB -0.187 41.883 42.059 0.018 0.000 0.908 68 L HN 0.080 nan 8.230 nan 0.000 0.438 69 R N -0.498 119.952 120.500 -0.084 0.000 2.280 69 R HA 0.085 4.425 4.340 -0.000 0.000 0.195 69 R C 0.769 176.956 176.300 -0.188 0.000 0.935 69 R CA 0.357 56.381 56.100 -0.127 0.000 1.033 69 R CB 0.174 30.387 30.300 -0.144 0.000 0.964 69 R HN 0.422 nan 8.270 nan 0.000 0.489 70 N N 0.308 118.867 118.700 -0.235 0.000 2.143 70 N HA 0.059 4.799 4.740 -0.000 0.000 0.229 70 N C -0.648 174.796 175.510 -0.110 0.000 1.294 70 N CA -0.077 52.836 53.050 -0.229 0.000 0.883 70 N CB 0.985 39.199 38.487 -0.456 0.000 1.148 70 N HN -0.039 nan 8.380 nan 0.000 0.511 71 K N 1.483 121.840 120.400 -0.071 0.000 3.078 71 K HA -0.205 4.115 4.320 -0.000 0.000 0.261 71 K C -0.819 175.771 176.600 -0.017 0.000 0.947 71 K CA 1.063 57.330 56.287 -0.034 0.000 0.702 71 K CB -1.066 31.415 32.500 -0.031 0.000 1.318 71 K HN 0.495 nan 8.250 nan 0.000 0.473 72 E N -0.105 120.101 120.200 0.009 0.000 2.352 72 E HA 0.268 4.618 4.350 -0.000 0.000 0.280 72 E C -0.801 175.863 176.600 0.107 0.000 0.930 72 E CA -0.985 55.444 56.400 0.047 0.000 0.765 72 E CB 1.864 31.618 29.700 0.089 0.000 1.219 72 E HN 0.098 nan 8.360 nan 0.000 0.434 73 R N 1.327 121.824 120.500 -0.006 0.000 2.594 73 R HA 0.294 4.634 4.340 -0.000 0.000 0.272 73 R C 0.290 176.641 176.300 0.085 0.000 1.074 73 R CA -0.179 55.860 56.100 -0.103 0.000 1.105 73 R CB 0.695 30.736 30.300 -0.431 0.000 1.008 73 R HN 0.479 nan 8.270 nan 0.000 0.472 74 I N 1.727 122.348 120.570 0.085 0.000 2.696 74 I HA -0.009 4.161 4.170 -0.000 0.000 0.284 74 I C 0.356 176.457 176.117 -0.027 0.000 1.129 74 I CA 0.163 61.348 61.300 -0.192 0.000 1.410 74 I CB 0.936 38.642 38.000 -0.489 0.000 1.399 74 I HN 0.731 nan 8.210 nan 0.000 0.579 75 S N 5.280 120.941 115.700 -0.065 0.000 2.580 75 S HA 0.135 4.605 4.470 -0.000 0.000 0.274 75 S C 1.129 175.725 174.600 -0.008 0.000 1.329 75 S CA -0.820 57.389 58.200 0.016 0.000 1.036 75 S CB 1.665 64.878 63.200 0.021 0.000 0.919 75 S HN 0.539 nan 8.310 nan 0.000 0.515 76 V N 2.824 122.772 119.914 0.058 0.000 2.282 76 V HA -0.269 3.851 4.120 -0.000 0.000 0.249 76 V C 3.014 178.988 176.094 -0.200 0.000 1.057 76 V CA 2.533 64.847 62.300 0.024 0.000 1.032 76 V CB -1.943 29.979 31.823 0.165 0.000 0.645 76 V HN 1.050 nan 8.190 nan 0.000 0.447 77 A N 0.052 122.737 122.820 -0.224 0.000 1.883 77 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 77 A C 2.466 179.846 177.584 -0.341 0.000 1.186 77 A CA 2.584 54.336 52.037 -0.475 0.000 0.624 77 A CB -1.005 17.906 19.000 -0.149 0.000 0.822 77 A HN 0.639 nan 8.150 nan 0.000 0.444 78 A N -0.280 122.421 122.820 -0.198 0.000 1.883 78 A HA 0.097 4.417 4.320 -0.000 0.000 0.217 78 A C 2.544 180.012 177.584 -0.193 0.000 1.186 78 A CA 2.505 54.433 52.037 -0.182 0.000 0.624 78 A CB -1.148 17.726 19.000 -0.210 0.000 0.822 78 A HN 1.129 nan 8.150 nan 0.000 0.444 79 A N 0.303 123.011 122.820 -0.187 0.000 1.845 79 A HA -0.121 4.199 4.320 -0.000 0.000 0.215 79 A C 2.571 180.065 177.584 -0.149 0.000 1.195 79 A CA 2.757 54.708 52.037 -0.144 0.000 0.616 79 A CB -1.274 17.669 19.000 -0.094 0.000 0.832 79 A HN 1.151 nan 8.150 nan 0.000 0.443 80 S N -0.096 115.474 115.700 -0.216 0.000 2.387 80 S HA -0.255 4.215 4.470 -0.000 0.000 0.230 80 S C 1.874 176.355 174.600 -0.198 0.000 1.035 80 S CA 1.942 60.006 58.200 -0.226 0.000 1.014 80 S CB -0.337 62.626 63.200 -0.395 0.000 0.836 80 S HN 0.459 nan 8.310 nan 0.000 0.466 81 K N 1.303 121.571 120.400 -0.218 0.000 2.097 81 K HA 0.191 4.511 4.320 -0.000 0.000 0.205 81 K C 2.001 178.546 176.600 -0.092 0.000 1.050 81 K CA 1.122 57.320 56.287 -0.148 0.000 0.938 81 K CB -0.606 31.810 32.500 -0.139 0.000 0.718 81 K HN 0.493 nan 8.250 nan 0.000 0.442 82 L N -0.081 121.093 121.223 -0.081 0.000 1.994 82 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 82 L C 2.226 179.086 176.870 -0.015 0.000 1.071 82 L CA 0.910 55.731 54.840 -0.032 0.000 0.745 82 L CB -0.649 41.397 42.059 -0.022 0.000 0.892 82 L HN 0.221 nan 8.230 nan 0.000 0.431 83 L N 0.416 121.621 121.223 -0.030 0.000 2.013 83 L HA -0.231 4.109 4.340 -0.000 0.000 0.212 83 L C 2.658 179.492 176.870 -0.060 0.000 1.073 83 L CA 2.172 57.000 54.840 -0.020 0.000 0.753 83 L CB -0.851 41.187 42.059 -0.035 0.000 0.890 83 L HN 0.202 nan 8.230 nan 0.000 0.432 84 A N -0.615 122.158 122.820 -0.077 0.000 1.908 84 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 84 A C 2.113 179.677 177.584 -0.034 0.000 1.181 84 A CA 2.007 53.998 52.037 -0.076 0.000 0.627 84 A CB -0.793 18.156 19.000 -0.086 0.000 0.818 84 A HN 0.631 nan 8.150 nan 0.000 0.445 85 N N -0.407 118.277 118.700 -0.026 0.000 2.106 85 N HA -0.111 4.629 4.740 -0.000 0.000 0.188 85 N C 1.820 177.352 175.510 0.038 0.000 1.029 85 N CA 1.662 54.721 53.050 0.013 0.000 0.848 85 N CB -0.468 38.023 38.487 0.006 0.000 1.007 85 N HN 0.548 nan 8.380 nan 0.000 0.423 86 M N 0.162 119.772 119.600 0.017 0.000 2.082 86 M HA -0.144 4.336 4.480 -0.000 0.000 0.258 86 M C 2.153 178.355 176.300 -0.163 0.000 1.069 86 M CA 1.310 56.617 55.300 0.013 0.000 1.102 86 M CB -0.306 32.351 32.600 0.095 0.000 1.336 86 M HN -0.078 nan 8.290 nan 0.000 0.404 87 V N -1.018 118.727 119.914 -0.282 0.000 2.453 87 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 87 V C 2.069 178.106 176.094 -0.094 0.000 1.048 87 V CA 1.594 63.675 62.300 -0.366 0.000 1.049 87 V CB -0.685 30.909 31.823 -0.382 0.000 0.672 87 V HN 0.433 nan 8.190 nan 0.000 0.457 88 Y N 1.374 121.599 120.300 -0.124 0.000 2.193 88 Y HA -0.335 4.215 4.550 -0.000 0.000 0.285 88 Y C 2.538 178.389 175.900 -0.082 0.000 1.166 88 Y CA 2.026 60.073 58.100 -0.089 0.000 1.181 88 Y CB -0.315 38.098 38.460 -0.079 0.000 0.976 88 Y HN 0.403 nan 8.280 nan 0.000 0.520 89 Q N -1.473 118.252 119.800 -0.125 0.000 2.197 89 Q HA -0.248 4.092 4.340 -0.000 0.000 0.207 89 Q C 1.150 176.866 176.000 -0.473 0.000 0.984 89 Q CA 1.960 57.572 55.803 -0.319 0.000 0.869 89 Q CB -0.433 28.076 28.738 -0.381 0.000 0.906 89 Q HN 0.646 nan 8.270 nan 0.000 0.426 90 Y N 0.507 120.660 120.300 -0.247 0.000 2.461 90 Y HA 0.175 4.725 4.550 -0.000 0.000 0.277 90 Y C 0.358 176.125 175.900 -0.222 0.000 1.182 90 Y CA -0.373 57.606 58.100 -0.202 0.000 1.276 90 Y CB 0.056 38.407 38.460 -0.182 0.000 1.087 90 Y HN -0.109 nan 8.280 nan 0.000 0.519 91 K N 0.856 121.133 120.400 -0.205 0.000 2.491 91 K HA 0.173 4.492 4.320 -0.000 0.000 0.279 91 K C 1.154 177.664 176.600 -0.151 0.000 1.026 91 K CA 1.310 57.470 56.287 -0.212 0.000 1.070 91 K CB -0.222 32.048 32.500 -0.383 0.000 0.887 91 K HN 0.579 nan 8.250 nan 0.000 0.481 92 G N 3.664 112.411 108.800 -0.088 0.000 2.195 92 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.224 92 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.224 92 G C 0.575 175.454 174.900 -0.036 0.000 0.990 92 G CA 0.254 45.316 45.100 -0.064 0.000 0.639 92 G HN 0.625 nan 8.290 nan 0.000 0.514 93 M N 0.468 120.059 119.600 -0.014 0.000 2.428 93 M HA 0.379 4.859 4.480 -0.000 0.000 0.239 93 M C 1.857 178.162 176.300 0.008 0.000 1.121 93 M CA 1.114 56.423 55.300 0.015 0.000 1.019 93 M CB 0.596 33.243 32.600 0.077 0.000 1.485 93 M HN 1.184 nan 8.290 nan 0.000 0.484 94 G N 1.245 110.040 108.800 -0.010 0.000 2.176 94 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.232 94 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.232 94 G C 0.068 174.954 174.900 -0.022 0.000 0.986 94 G CA -0.509 44.582 45.100 -0.016 0.000 0.643 94 G HN 0.359 nan 8.290 nan 0.000 0.522 95 L N 1.178 122.381 121.223 -0.033 0.000 2.485 95 L HA 0.445 4.785 4.340 -0.000 0.000 0.275 95 L C 0.805 177.650 176.870 -0.042 0.000 1.207 95 L CA 0.566 55.378 54.840 -0.047 0.000 0.855 95 L CB 1.289 43.278 42.059 -0.116 0.000 1.114 95 L HN 0.221 nan 8.230 nan 0.000 0.485 96 S N 5.184 120.870 115.700 -0.024 0.000 2.669 96 S HA 0.600 5.070 4.470 -0.000 0.000 0.315 96 S C -0.693 173.898 174.600 -0.016 0.000 1.106 96 S CA -0.693 57.494 58.200 -0.022 0.000 1.107 96 S CB 0.501 63.692 63.200 -0.016 0.000 0.990 96 S HN 0.575 nan 8.310 nan 0.000 0.471 97 M N 5.011 124.590 119.600 -0.035 0.000 2.224 97 M HA 0.590 5.070 4.480 -0.000 0.000 0.281 97 M C -0.964 175.303 176.300 -0.056 0.000 1.025 97 M CA -0.337 54.941 55.300 -0.036 0.000 0.954 97 M CB 1.544 34.112 32.600 -0.052 0.000 1.639 97 M HN 0.702 nan 8.290 nan 0.000 0.461 98 G N 2.510 111.299 108.800 -0.018 0.000 2.814 98 G HA2 0.585 4.545 3.960 -0.000 0.000 0.300 98 G HA3 0.585 4.545 3.960 -0.000 0.000 0.300 98 G C -1.276 173.640 174.900 0.027 0.000 1.406 98 G CA -0.219 44.897 45.100 0.027 0.000 1.041 98 G HN 0.635 nan 8.290 nan 0.000 0.532 99 T N 1.551 116.072 114.554 -0.055 0.000 2.896 99 T HA 0.681 5.031 4.350 -0.000 0.000 0.297 99 T C -0.601 174.094 174.700 -0.008 0.000 1.108 99 T CA -0.564 61.521 62.100 -0.025 0.000 1.004 99 T CB 1.348 70.184 68.868 -0.054 0.000 1.159 99 T HN 0.345 nan 8.240 nan 0.000 0.499 100 M N 4.046 123.662 119.600 0.026 0.000 2.181 100 M HA 0.496 4.976 4.480 -0.000 0.000 0.323 100 M C -0.898 175.424 176.300 0.036 0.000 1.004 100 M CA -0.889 54.446 55.300 0.059 0.000 0.941 100 M CB 1.638 34.300 32.600 0.103 0.000 1.579 100 M HN 0.312 nan 8.290 nan 0.000 0.427 101 I N 3.473 124.084 120.570 0.068 0.000 2.304 101 I HA 0.317 4.487 4.170 -0.000 0.000 0.291 101 I C -0.421 175.772 176.117 0.126 0.000 1.018 101 I CA -0.405 60.930 61.300 0.058 0.000 1.260 101 I CB 0.496 38.515 38.000 0.032 0.000 1.390 101 I HN 0.747 nan 8.210 nan 0.000 0.475 102 C N 4.526 123.879 119.300 0.088 0.000 2.561 102 C HA 1.018 5.477 4.460 -0.000 0.000 0.319 102 C C 0.647 175.737 174.990 0.166 0.000 1.198 102 C CA -0.547 58.550 59.018 0.131 0.000 1.665 102 C CB 1.074 28.869 27.740 0.091 0.000 2.258 102 C HN 1.011 nan 8.230 nan 0.000 0.493 103 G N 0.232 109.164 108.800 0.221 0.000 2.428 103 G HA2 0.546 4.506 3.960 -0.000 0.000 0.304 103 G HA3 0.546 4.506 3.960 -0.000 0.000 0.304 103 G C -2.471 172.638 174.900 0.348 0.000 1.303 103 G CA -0.246 45.040 45.100 0.310 0.000 0.825 103 G HN 0.732 nan 8.290 nan 0.000 0.484 104 W N 2.117 123.547 121.300 0.217 0.000 2.463 104 W HA 0.523 5.183 4.660 -0.000 0.000 0.316 104 W C -1.136 175.472 176.519 0.149 0.000 1.004 104 W CA -0.858 56.595 57.345 0.180 0.000 1.309 104 W CB 1.381 30.942 29.460 0.169 0.000 1.288 104 W HN 0.559 nan 8.180 nan 0.000 0.423 105 D N 2.465 123.116 120.400 0.419 0.000 2.376 105 D HA 0.222 4.862 4.640 -0.000 0.000 0.281 105 D C 1.235 177.730 176.300 0.326 0.000 1.215 105 D CA 0.170 54.353 54.000 0.305 0.000 1.062 105 D CB 0.631 41.552 40.800 0.202 0.000 1.124 105 D HN 0.257 nan 8.370 nan 0.000 0.550 106 K N -0.050 120.474 120.400 0.208 0.000 2.437 106 K HA 0.181 4.501 4.320 -0.000 0.000 0.205 106 K C 1.195 177.893 176.600 0.163 0.000 1.026 106 K CA 0.188 56.577 56.287 0.171 0.000 1.153 106 K CB -0.337 32.233 32.500 0.116 0.000 0.863 106 K HN 0.238 nan 8.250 nan 0.000 0.502 107 R N -1.160 119.447 120.500 0.179 0.000 2.531 107 R HA 0.300 4.640 4.340 -0.000 0.000 0.316 107 R C 0.496 176.859 176.300 0.106 0.000 0.955 107 R CA 0.227 56.405 56.100 0.129 0.000 1.120 107 R CB 1.219 31.585 30.300 0.109 0.000 1.361 107 R HN 0.536 nan 8.270 nan 0.000 0.534 108 G N 2.081 110.972 108.800 0.152 0.000 2.582 108 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.222 108 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.222 108 G C -2.770 171.773 174.900 -0.595 0.000 1.311 108 G CA -1.270 43.754 45.100 -0.127 0.000 0.915 108 G HN -0.099 nan 8.290 nan 0.000 0.528 109 P HA 0.401 nan 4.420 nan 0.000 0.263 109 P C 0.418 177.602 177.300 -0.192 0.000 1.175 109 P CA 1.317 64.002 63.100 -0.691 0.000 0.761 109 P CB 0.720 32.089 31.700 -0.552 0.000 0.794 110 G N 2.173 110.961 108.800 -0.020 0.000 2.617 110 G HA2 0.600 4.560 3.960 -0.000 0.000 0.306 110 G HA3 0.600 4.560 3.960 -0.000 0.000 0.306 110 G C -2.097 172.907 174.900 0.174 0.000 1.360 110 G CA -0.352 44.820 45.100 0.121 0.000 0.983 110 G HN 0.492 nan 8.290 nan 0.000 0.496 111 L N 1.792 123.115 121.223 0.166 0.000 2.476 111 L HA 0.740 5.080 4.340 -0.000 0.000 0.269 111 L C -2.024 174.971 176.870 0.207 0.000 0.965 111 L CA -1.094 53.874 54.840 0.213 0.000 0.845 111 L CB 1.393 43.553 42.059 0.168 0.000 1.259 111 L HN 0.515 nan 8.230 nan 0.000 0.403 112 Y N 3.916 124.330 120.300 0.189 0.000 2.462 112 Y HA 0.501 5.050 4.550 -0.000 0.000 0.346 112 Y C -1.175 174.719 175.900 -0.009 0.000 0.976 112 Y CA -0.433 57.748 58.100 0.136 0.000 1.044 112 Y CB 2.108 40.599 38.460 0.052 0.000 1.230 112 Y HN 0.558 nan 8.280 nan 0.000 0.455 113 Y N 2.872 123.021 120.300 -0.252 0.000 2.331 113 Y HA 0.726 5.276 4.550 -0.000 0.000 0.338 113 Y C -1.468 174.302 175.900 -0.216 0.000 0.992 113 Y CA -1.271 56.527 58.100 -0.503 0.000 1.121 113 Y CB 0.877 38.589 38.460 -1.247 0.000 1.184 113 Y HN 0.349 nan 8.280 nan 0.000 0.469 114 V N 6.331 125.786 119.914 -0.764 0.000 2.588 114 V HA 0.387 4.506 4.120 -0.000 0.000 0.304 114 V C -0.780 174.877 176.094 -0.728 0.000 1.042 114 V CA -0.877 61.053 62.300 -0.617 0.000 0.877 114 V CB 1.788 33.443 31.823 -0.280 0.000 0.996 114 V HN 0.717 nan 8.190 nan 0.000 0.425 115 D N 1.490 121.560 120.400 -0.550 0.000 2.340 115 D HA 0.402 5.042 4.640 -0.000 0.000 0.243 115 D C 0.866 177.052 176.300 -0.190 0.000 0.988 115 D CA -0.248 53.545 54.000 -0.345 0.000 0.959 115 D CB 2.211 42.875 40.800 -0.226 0.000 1.226 115 D HN 0.596 nan 8.370 nan 0.000 0.509 116 S N -0.195 115.424 115.700 -0.136 0.000 2.593 116 S HA 0.006 4.475 4.470 -0.000 0.000 0.217 116 S C 0.973 175.527 174.600 -0.077 0.000 0.966 116 S CA 0.060 58.188 58.200 -0.120 0.000 0.914 116 S CB 0.236 63.370 63.200 -0.109 0.000 0.776 116 S HN 0.288 nan 8.310 nan 0.000 0.523 117 E N 1.301 121.467 120.200 -0.055 0.000 2.385 117 E HA 0.225 4.575 4.350 -0.000 0.000 0.194 117 E C 1.528 178.143 176.600 0.024 0.000 1.013 117 E CA 0.767 57.157 56.400 -0.017 0.000 0.866 117 E CB 0.034 29.735 29.700 0.001 0.000 0.832 117 E HN 0.691 nan 8.360 nan 0.000 0.500 118 G N 0.800 109.612 108.800 0.019 0.000 2.229 118 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.189 118 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.189 118 G C 0.288 175.191 174.900 0.005 0.000 1.000 118 G CA -0.345 44.814 45.100 0.098 0.000 0.663 118 G HN 0.113 nan 8.290 nan 0.000 0.493 119 N N 0.768 119.444 118.700 -0.040 0.000 2.453 119 N HA 0.440 5.180 4.740 -0.000 0.000 0.253 119 N C 0.098 175.536 175.510 -0.119 0.000 1.252 119 N CA 0.405 53.426 53.050 -0.049 0.000 0.917 119 N CB 0.804 39.291 38.487 0.001 0.000 1.117 119 N HN 0.464 nan 8.380 nan 0.000 0.442 120 R N 2.353 122.829 120.500 -0.040 0.000 2.867 120 R HA 0.241 4.581 4.340 -0.000 0.000 0.288 120 R C -1.546 174.828 176.300 0.124 0.000 1.360 120 R CA -0.273 55.825 56.100 -0.004 0.000 1.042 120 R CB 0.016 30.307 30.300 -0.014 0.000 1.287 120 R HN 0.727 nan 8.270 nan 0.000 0.404 121 I N -0.532 120.137 120.570 0.165 0.000 2.769 121 I HA 0.497 4.667 4.170 -0.000 0.000 0.298 121 I C -0.561 175.632 176.117 0.126 0.000 1.128 121 I CA -0.888 60.525 61.300 0.188 0.000 1.031 121 I CB 2.334 40.461 38.000 0.211 0.000 1.235 121 I HN 0.304 nan 8.210 nan 0.000 0.423 122 S N 2.420 118.053 115.700 -0.112 0.000 2.554 122 S HA 0.899 5.369 4.470 -0.000 0.000 0.278 122 S C -0.133 174.464 174.600 -0.005 0.000 1.242 122 S CA 0.119 58.055 58.200 -0.440 0.000 1.051 122 S CB 1.075 63.840 63.200 -0.724 0.000 0.986 122 S HN 1.135 nan 8.310 nan 0.000 0.502 123 G N 1.063 109.847 108.800 -0.027 0.000 2.623 123 G HA2 0.595 4.555 3.960 -0.000 0.000 0.290 123 G HA3 0.595 4.555 3.960 -0.000 0.000 0.290 123 G C 0.279 174.938 174.900 -0.403 0.000 1.437 123 G CA -0.062 44.824 45.100 -0.357 0.000 0.798 123 G HN 0.887 nan 8.290 nan 0.000 0.488 124 A N -0.563 122.021 122.820 -0.393 0.000 1.854 124 A HA 0.454 4.774 4.320 -0.000 0.000 0.214 124 A C 1.566 178.929 177.584 -0.370 0.000 1.192 124 A CA 2.411 54.301 52.037 -0.246 0.000 0.611 124 A CB -0.598 18.302 19.000 -0.166 0.000 0.832 124 A HN 1.911 nan 8.150 nan 0.000 0.442 125 T N -4.340 109.855 114.554 -0.598 0.000 2.903 125 T HA 0.695 5.045 4.350 -0.000 0.000 0.299 125 T C -0.931 173.405 174.700 -0.605 0.000 1.093 125 T CA -0.658 61.154 62.100 -0.481 0.000 1.002 125 T CB 1.530 70.097 68.868 -0.502 0.000 1.127 125 T HN 0.188 nan 8.240 nan 0.000 0.488 126 F N 0.152 120.051 119.950 -0.085 0.000 2.628 126 F HA 0.643 5.170 4.527 -0.000 0.000 0.309 126 F C -0.007 175.610 175.800 -0.305 0.000 1.108 126 F CA -0.963 56.962 58.000 -0.124 0.000 0.971 126 F CB 2.735 41.683 39.000 -0.086 0.000 1.279 126 F HN 0.742 nan 8.300 nan 0.000 0.441 127 S N 2.032 117.544 115.700 -0.313 0.000 2.521 127 S HA 0.895 5.364 4.470 -0.000 0.000 0.295 127 S C -1.598 172.877 174.600 -0.208 0.000 1.098 127 S CA -0.462 57.455 58.200 -0.473 0.000 0.999 127 S CB 1.578 64.121 63.200 -1.093 0.000 1.034 127 S HN 0.388 nan 8.310 nan 0.000 0.483 128 V N 2.995 122.846 119.914 -0.106 0.000 2.841 128 V HA 0.980 5.100 4.120 -0.000 0.000 0.310 128 V C 0.419 176.510 176.094 -0.005 0.000 1.090 128 V CA 0.218 62.502 62.300 -0.026 0.000 0.930 128 V CB 1.202 33.054 31.823 0.049 0.000 1.014 128 V HN 1.372 nan 8.190 nan 0.000 0.425 129 G N 2.533 111.341 108.800 0.014 0.000 2.357 129 G HA2 0.145 4.105 3.960 -0.000 0.000 0.643 129 G HA3 0.145 4.105 3.960 -0.000 0.000 0.643 129 G C 0.491 175.402 174.900 0.019 0.000 1.358 129 G CA 0.105 45.216 45.100 0.018 0.000 0.986 129 G HN 1.298 nan 8.290 nan 0.000 0.620 130 S N -1.027 114.691 115.700 0.032 0.000 2.400 130 S HA 0.059 4.529 4.470 -0.000 0.000 0.232 130 S C 2.239 176.876 174.600 0.061 0.000 1.025 130 S CA 2.176 60.400 58.200 0.041 0.000 0.993 130 S CB -0.151 63.093 63.200 0.074 0.000 0.808 130 S HN 2.064 nan 8.310 nan 0.000 0.478 131 G N 1.270 110.132 108.800 0.102 0.000 3.042 131 G HA2 0.165 4.125 3.960 -0.000 0.000 0.212 131 G HA3 0.165 4.125 3.960 -0.000 0.000 0.212 131 G C 1.369 176.313 174.900 0.073 0.000 1.166 131 G CA 0.468 45.677 45.100 0.181 0.000 0.767 131 G HN 0.655 nan 8.290 nan 0.000 0.546 132 S N 1.239 116.938 115.700 -0.001 0.000 2.359 132 S HA -0.263 4.207 4.470 -0.000 0.000 0.223 132 S C 2.590 177.206 174.600 0.026 0.000 1.039 132 S CA 2.219 60.402 58.200 -0.029 0.000 1.042 132 S CB -1.090 62.102 63.200 -0.013 0.000 0.915 132 S HN 0.735 nan 8.310 nan 0.000 0.439 133 V N -0.606 119.286 119.914 -0.036 0.000 2.439 133 V HA -0.242 3.878 4.120 -0.000 0.000 0.253 133 V C 2.206 178.274 176.094 -0.043 0.000 1.074 133 V CA 2.016 64.285 62.300 -0.051 0.000 1.076 133 V CB -1.928 29.720 31.823 -0.292 0.000 0.664 133 V HN 0.630 nan 8.190 nan 0.000 0.461 134 Y N 1.359 121.719 120.300 0.100 0.000 2.153 134 Y HA 0.123 4.672 4.550 -0.000 0.000 0.289 134 Y C 2.929 178.873 175.900 0.073 0.000 1.127 134 Y CA 1.226 59.372 58.100 0.077 0.000 1.131 134 Y CB -0.768 37.723 38.460 0.051 0.000 0.995 134 Y HN 0.280 nan 8.280 nan 0.000 0.505 135 A N -0.112 122.818 122.820 0.182 0.000 1.908 135 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 135 A C 1.897 179.508 177.584 0.045 0.000 1.181 135 A CA 1.671 53.750 52.037 0.070 0.000 0.627 135 A CB -1.418 17.565 19.000 -0.028 0.000 0.818 135 A HN 0.597 nan 8.150 nan 0.000 0.445 136 Y N 0.002 120.321 120.300 0.031 0.000 2.114 136 Y HA -0.222 4.328 4.550 -0.000 0.000 0.282 136 Y C 2.807 178.716 175.900 0.015 0.000 1.165 136 Y CA 1.116 59.216 58.100 -0.000 0.000 1.148 136 Y CB -0.702 37.741 38.460 -0.029 0.000 0.972 136 Y HN 0.386 nan 8.280 nan 0.000 0.504 137 G N -0.102 108.831 108.800 0.221 0.000 2.586 137 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.218 137 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.218 137 G C 1.788 176.759 174.900 0.120 0.000 1.216 137 G CA 2.299 47.490 45.100 0.152 0.000 0.786 137 G HN 0.434 nan 8.290 nan 0.000 0.583 138 V N -0.738 119.247 119.914 0.118 0.000 2.427 138 V HA -0.036 4.084 4.120 -0.000 0.000 0.248 138 V C 2.531 178.668 176.094 0.070 0.000 1.051 138 V CA 2.429 64.786 62.300 0.095 0.000 1.048 138 V CB -0.352 31.534 31.823 0.106 0.000 0.666 138 V HN 0.410 nan 8.190 nan 0.000 0.456 139 M N 0.446 120.082 119.600 0.060 0.000 2.086 139 M HA -0.156 4.324 4.480 -0.000 0.000 0.261 139 M C 1.919 178.230 176.300 0.019 0.000 1.067 139 M CA 2.582 57.889 55.300 0.011 0.000 1.116 139 M CB -0.425 32.158 32.600 -0.029 0.000 1.348 139 M HN 0.354 nan 8.290 nan 0.000 0.407 140 D N 0.546 120.985 120.400 0.066 0.000 2.149 140 D HA -0.092 4.548 4.640 -0.000 0.000 0.198 140 D C 0.549 176.885 176.300 0.059 0.000 0.990 140 D CA 0.988 55.031 54.000 0.071 0.000 0.839 140 D CB -0.199 40.650 40.800 0.082 0.000 0.948 140 D HN 0.233 nan 8.370 nan 0.000 0.460 141 R N 0.071 120.601 120.500 0.051 0.000 2.891 141 R HA 0.433 4.773 4.340 -0.000 0.000 0.248 141 R C 0.852 177.167 176.300 0.024 0.000 1.439 141 R CA 0.053 56.174 56.100 0.036 0.000 1.288 141 R CB 0.143 30.468 30.300 0.041 0.000 1.212 141 R HN 0.229 nan 8.270 nan 0.000 0.605 142 G N 0.705 109.510 108.800 0.008 0.000 3.254 142 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.219 142 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.219 142 G C -0.563 174.293 174.900 -0.073 0.000 0.964 142 G CA -0.623 44.463 45.100 -0.023 0.000 0.823 142 G HN 0.446 nan 8.290 nan 0.000 0.579 143 Y N 2.418 122.606 120.300 -0.187 0.000 2.316 143 Y HA 0.686 5.236 4.550 -0.000 0.000 0.331 143 Y C -0.036 175.763 175.900 -0.167 0.000 1.083 143 Y CA -0.301 57.621 58.100 -0.297 0.000 1.206 143 Y CB 1.625 39.867 38.460 -0.362 0.000 1.195 143 Y HN 0.219 nan 8.280 nan 0.000 0.497 144 S N 5.369 120.389 115.700 -1.133 0.000 2.572 144 S HA 0.142 4.612 4.470 -0.000 0.000 0.274 144 S C -0.115 173.985 174.600 -0.833 0.000 1.150 144 S CA -0.715 57.009 58.200 -0.794 0.000 0.944 144 S CB 0.381 63.389 63.200 -0.320 0.000 1.071 144 S HN 0.765 nan 8.310 nan 0.000 0.479 145 Y N 3.453 123.379 120.300 -0.624 0.000 2.384 145 Y HA -0.008 4.542 4.550 -0.000 0.000 0.289 145 Y C 1.194 177.082 175.900 -0.019 0.000 1.152 145 Y CA 1.892 59.885 58.100 -0.178 0.000 1.258 145 Y CB 0.253 38.697 38.460 -0.027 0.000 0.979 145 Y HN 0.693 nan 8.280 nan 0.000 0.549 146 D N 0.463 120.848 120.400 -0.025 0.000 2.342 146 D HA 0.077 4.717 4.640 -0.000 0.000 0.221 146 D C 0.229 176.541 176.300 0.020 0.000 1.101 146 D CA 0.111 54.105 54.000 -0.011 0.000 0.837 146 D CB 0.045 40.863 40.800 0.029 0.000 0.938 146 D HN 0.289 nan 8.370 nan 0.000 0.508 147 L N 1.368 122.622 121.223 0.053 0.000 2.483 147 L HA 0.022 4.362 4.340 -0.000 0.000 0.276 147 L C 1.055 178.116 176.870 0.317 0.000 1.213 147 L CA 0.472 55.391 54.840 0.132 0.000 0.843 147 L CB 0.539 42.640 42.059 0.069 0.000 1.107 147 L HN -0.167 nan 8.230 nan 0.000 0.487 148 E N 1.052 121.392 120.200 0.233 0.000 2.343 148 E HA 0.061 4.411 4.350 -0.000 0.000 0.269 148 E C 0.995 177.771 176.600 0.293 0.000 1.047 148 E CA -0.555 55.996 56.400 0.252 0.000 0.874 148 E CB 1.712 31.474 29.700 0.104 0.000 1.033 148 E HN 0.380 nan 8.360 nan 0.000 0.409 149 V N 3.040 123.097 119.914 0.238 0.000 2.236 149 V HA -0.388 3.732 4.120 -0.000 0.000 0.255 149 V C 2.523 178.484 176.094 -0.222 0.000 1.068 149 V CA 2.820 65.201 62.300 0.134 0.000 1.044 149 V CB -1.046 30.703 31.823 -0.125 0.000 0.653 149 V HN 0.946 nan 8.190 nan 0.000 0.448 150 E N -1.095 118.937 120.200 -0.280 0.000 2.338 150 E HA -0.255 4.095 4.350 -0.000 0.000 0.197 150 E C 1.931 178.492 176.600 -0.066 0.000 1.007 150 E CA 1.382 57.603 56.400 -0.298 0.000 0.849 150 E CB -0.479 29.114 29.700 -0.179 0.000 0.774 150 E HN 0.827 nan 8.360 nan 0.000 0.506 151 Q N -0.848 118.961 119.800 0.015 0.000 2.062 151 Q HA 0.155 4.495 4.340 -0.000 0.000 0.196 151 Q C 2.741 178.811 176.000 0.116 0.000 0.967 151 Q CA 0.930 56.768 55.803 0.058 0.000 0.832 151 Q CB -0.049 28.723 28.738 0.057 0.000 0.899 151 Q HN 0.564 nan 8.270 nan 0.000 0.442 152 A N 0.559 123.479 122.820 0.166 0.000 1.940 152 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 152 A C 1.748 179.546 177.584 0.356 0.000 1.176 152 A CA 1.315 53.484 52.037 0.220 0.000 0.631 152 A CB -0.765 18.212 19.000 -0.038 0.000 0.814 152 A HN 0.329 nan 8.150 nan 0.000 0.446 153 Y N 0.582 120.939 120.300 0.095 0.000 2.145 153 Y HA -0.183 4.367 4.550 -0.000 0.000 0.286 153 Y C 2.219 178.179 175.900 0.099 0.000 1.145 153 Y CA 1.222 59.374 58.100 0.086 0.000 1.148 153 Y CB -1.074 37.441 38.460 0.092 0.000 0.981 153 Y HN 0.377 nan 8.280 nan 0.000 0.507 154 D N -0.519 120.034 120.400 0.256 0.000 2.097 154 D HA -0.147 4.493 4.640 -0.000 0.000 0.195 154 D C 2.222 178.634 176.300 0.186 0.000 0.989 154 D CA 0.872 54.974 54.000 0.171 0.000 0.827 154 D CB -0.625 40.222 40.800 0.079 0.000 0.966 154 D HN 0.153 nan 8.370 nan 0.000 0.456 155 L N 0.997 122.321 121.223 0.168 0.000 1.956 155 L HA -0.190 4.150 4.340 -0.000 0.000 0.216 155 L C 2.127 179.112 176.870 0.192 0.000 1.073 155 L CA 2.252 57.180 54.840 0.148 0.000 0.762 155 L CB -1.115 40.990 42.059 0.077 0.000 0.889 155 L HN 0.043 nan 8.230 nan 0.000 0.433 156 A N -0.464 122.516 122.820 0.266 0.000 1.884 156 A HA -0.341 3.979 4.320 -0.000 0.000 0.219 156 A C 2.564 180.243 177.584 0.158 0.000 1.197 156 A CA 2.424 54.605 52.037 0.239 0.000 0.637 156 A CB -0.893 18.218 19.000 0.185 0.000 0.827 156 A HN 0.557 nan 8.150 nan 0.000 0.450 157 R N -0.764 119.833 120.500 0.161 0.000 2.127 157 R HA -0.168 4.172 4.340 -0.000 0.000 0.238 157 R C 2.431 178.840 176.300 0.181 0.000 1.134 157 R CA 1.766 57.961 56.100 0.158 0.000 0.975 157 R CB -0.214 30.193 30.300 0.180 0.000 0.865 157 R HN 0.607 nan 8.270 nan 0.000 0.447 158 R N -0.186 120.455 120.500 0.235 0.000 2.057 158 R HA -0.038 4.302 4.340 -0.000 0.000 0.229 158 R C 2.167 178.552 176.300 0.142 0.000 1.136 158 R CA 1.376 57.612 56.100 0.225 0.000 0.952 158 R CB -0.331 30.184 30.300 0.358 0.000 0.848 158 R HN 0.250 nan 8.270 nan 0.000 0.430 159 A N 1.702 124.605 122.820 0.138 0.000 1.869 159 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 159 A C 2.080 179.716 177.584 0.087 0.000 1.203 159 A CA 1.793 53.893 52.037 0.105 0.000 0.638 159 A CB -0.739 18.312 19.000 0.085 0.000 0.831 159 A HN 0.337 nan 8.150 nan 0.000 0.450 160 I N -1.519 119.100 120.570 0.082 0.000 2.208 160 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 160 I C 2.406 178.553 176.117 0.049 0.000 1.097 160 I CA 1.817 63.153 61.300 0.060 0.000 1.363 160 I CB -1.711 36.324 38.000 0.059 0.000 1.051 160 I HN 0.602 nan 8.210 nan 0.000 0.413 161 Y N 2.175 122.428 120.300 -0.078 0.000 2.128 161 Y HA -0.279 4.271 4.550 -0.000 0.000 0.284 161 Y C 2.734 178.567 175.900 -0.112 0.000 1.154 161 Y CA 1.804 59.811 58.100 -0.155 0.000 1.149 161 Y CB -0.274 37.946 38.460 -0.400 0.000 0.976 161 Y HN 0.133 nan 8.280 nan 0.000 0.505 162 Q N 0.405 120.171 119.800 -0.057 0.000 2.135 162 Q HA -0.195 4.145 4.340 -0.000 0.000 0.204 162 Q C 2.496 178.455 176.000 -0.068 0.000 0.981 162 Q CA 1.535 57.295 55.803 -0.072 0.000 0.856 162 Q CB -0.909 27.866 28.738 0.063 0.000 0.902 162 Q HN 0.667 nan 8.270 nan 0.000 0.425 163 A N 0.669 123.481 122.820 -0.013 0.000 1.873 163 A HA -0.154 4.166 4.320 -0.000 0.000 0.215 163 A C 2.303 179.852 177.584 -0.059 0.000 1.186 163 A CA 2.289 54.351 52.037 0.042 0.000 0.616 163 A CB -1.085 17.990 19.000 0.126 0.000 0.823 163 A HN 0.545 nan 8.150 nan 0.000 0.442 164 T N -3.542 110.948 114.554 -0.106 0.000 2.869 164 T HA -0.254 4.096 4.350 -0.000 0.000 0.270 164 T C 1.685 176.281 174.700 -0.173 0.000 1.082 164 T CA 1.762 63.781 62.100 -0.135 0.000 1.123 164 T CB -0.512 68.258 68.868 -0.164 0.000 0.856 164 T HN 0.445 nan 8.240 nan 0.000 0.499 165 Y N 2.167 122.232 120.300 -0.391 0.000 2.130 165 Y HA 0.162 4.712 4.550 -0.000 0.000 0.287 165 Y C 2.628 178.333 175.900 -0.326 0.000 1.124 165 Y CA 0.955 58.830 58.100 -0.376 0.000 1.118 165 Y CB -0.115 38.107 38.460 -0.396 0.000 0.994 165 Y HN -0.006 nan 8.280 nan 0.000 0.497 166 R N 0.323 120.554 120.500 -0.448 0.000 2.080 166 R HA -0.013 4.327 4.340 -0.000 0.000 0.222 166 R C -0.015 176.011 176.300 -0.456 0.000 1.107 166 R CA 0.873 56.560 56.100 -0.687 0.000 0.980 166 R CB -1.114 28.407 30.300 -1.299 0.000 0.879 166 R HN 0.305 nan 8.270 nan 0.000 0.439 167 D N 0.370 120.622 120.400 -0.246 0.000 2.343 167 D HA 0.165 4.805 4.640 -0.000 0.000 0.255 167 D C 0.713 176.976 176.300 -0.062 0.000 1.187 167 D CA 0.088 54.130 54.000 0.069 0.000 0.875 167 D CB 1.412 42.378 40.800 0.276 0.000 1.136 167 D HN 0.122 nan 8.370 nan 0.000 0.469 168 A N 3.693 126.437 122.820 -0.127 0.000 2.067 168 A HA -0.135 4.184 4.320 -0.000 0.000 0.219 168 A C 1.078 178.364 177.584 -0.496 0.000 1.158 168 A CA 0.895 52.721 52.037 -0.353 0.000 0.661 168 A CB -0.519 18.191 19.000 -0.482 0.000 0.801 168 A HN 0.726 nan 8.150 nan 0.000 0.452 169 Y N -0.075 120.220 120.300 -0.008 0.000 2.493 169 Y HA 0.296 4.846 4.550 -0.000 0.000 0.275 169 Y C 0.526 176.419 175.900 -0.012 0.000 1.183 169 Y CA 0.007 58.101 58.100 -0.010 0.000 1.258 169 Y CB 0.237 38.699 38.460 0.003 0.000 1.108 169 Y HN 0.090 nan 8.280 nan 0.000 0.521 170 S N -0.185 115.540 115.700 0.042 0.000 2.500 170 S HA 0.827 5.297 4.470 -0.000 0.000 0.301 170 S C 0.246 174.826 174.600 -0.033 0.000 1.092 170 S CA -0.323 57.891 58.200 0.024 0.000 1.030 170 S CB 1.786 65.013 63.200 0.045 0.000 1.031 170 S HN 0.499 nan 8.310 nan 0.000 0.483 171 G N 0.512 109.296 108.800 -0.027 0.000 2.336 171 G HA2 0.590 4.550 3.960 -0.000 0.000 0.286 171 G HA3 0.590 4.550 3.960 -0.000 0.000 0.286 171 G C 0.029 174.916 174.900 -0.022 0.000 1.269 171 G CA 0.378 45.452 45.100 -0.042 0.000 0.873 171 G HN 1.556 nan 8.290 nan 0.000 0.494 172 G N -0.562 108.225 108.800 -0.021 0.000 2.742 172 G HA2 0.398 4.358 3.960 -0.000 0.000 0.255 172 G HA3 0.398 4.358 3.960 -0.000 0.000 0.255 172 G C 0.608 175.519 174.900 0.017 0.000 1.322 172 G CA 1.535 46.631 45.100 -0.007 0.000 0.967 172 G HN 2.497 nan 8.290 nan 0.000 0.556 173 A N -0.956 121.878 122.820 0.025 0.000 2.322 173 A HA 0.826 5.146 4.320 -0.000 0.000 0.327 173 A C -0.439 177.174 177.584 0.048 0.000 1.134 173 A CA 0.191 52.253 52.037 0.042 0.000 0.831 173 A CB 2.099 21.121 19.000 0.037 0.000 1.288 173 A HN 1.706 nan 8.150 nan 0.000 0.472 174 V N 2.820 122.772 119.914 0.063 0.000 2.357 174 V HA 0.262 4.382 4.120 -0.000 0.000 0.284 174 V C -0.240 175.892 176.094 0.063 0.000 1.018 174 V CA -0.839 61.501 62.300 0.066 0.000 0.841 174 V CB 1.170 33.045 31.823 0.087 0.000 0.991 174 V HN 0.857 nan 8.190 nan 0.000 0.437 175 N N 3.600 122.342 118.700 0.069 0.000 2.498 175 N HA 0.581 5.321 4.740 -0.000 0.000 0.287 175 N C -1.178 174.400 175.510 0.115 0.000 1.097 175 N CA -0.443 52.670 53.050 0.105 0.000 0.973 175 N CB 2.268 40.849 38.487 0.158 0.000 1.153 175 N HN 0.404 nan 8.380 nan 0.000 0.472 176 L N 3.214 124.497 121.223 0.099 0.000 2.464 176 L HA 0.486 4.826 4.340 -0.000 0.000 0.266 176 L C -1.835 175.037 176.870 0.003 0.000 0.965 176 L CA -0.577 54.289 54.840 0.043 0.000 0.833 176 L CB 1.112 43.116 42.059 -0.091 0.000 1.296 176 L HN 0.395 nan 8.230 nan 0.000 0.405 177 Y N 3.232 123.448 120.300 -0.140 0.000 2.536 177 Y HA 0.632 5.182 4.550 -0.000 0.000 0.347 177 Y C -0.565 175.327 175.900 -0.014 0.000 1.000 177 Y CA -0.684 57.379 58.100 -0.063 0.000 1.051 177 Y CB 1.778 40.175 38.460 -0.105 0.000 1.259 177 Y HN 0.579 nan 8.280 nan 0.000 0.468 178 H N 1.375 120.535 119.070 0.150 0.000 2.609 178 H HA 0.583 5.139 4.556 -0.000 0.000 0.344 178 H C -1.772 173.763 175.328 0.345 0.000 1.040 178 H CA -1.035 55.137 56.048 0.206 0.000 1.216 178 H CB 1.421 31.314 29.762 0.218 0.000 1.529 178 H HN 0.439 nan 8.280 nan 0.000 0.519 179 V N 7.589 127.968 119.914 0.775 0.000 2.318 179 V HA 0.408 4.527 4.120 -0.000 0.000 0.271 179 V C 0.562 177.092 176.094 0.727 0.000 1.030 179 V CA -0.506 62.181 62.300 0.646 0.000 0.844 179 V CB 0.364 32.484 31.823 0.494 0.000 1.015 179 V HN 0.605 nan 8.190 nan 0.000 0.460 180 R N 2.545 123.321 120.500 0.460 0.000 2.720 180 R HA 0.350 4.690 4.340 -0.000 0.000 0.272 180 R C 1.163 177.487 176.300 0.041 0.000 0.991 180 R CA -0.721 55.550 56.100 0.285 0.000 1.010 180 R CB 1.804 32.079 30.300 -0.041 0.000 1.141 180 R HN 0.742 nan 8.270 nan 0.000 0.494 181 E N 1.250 121.001 120.200 -0.749 0.000 2.164 181 E HA -0.309 4.041 4.350 -0.000 0.000 0.206 181 E C 0.704 177.046 176.600 -0.429 0.000 1.032 181 E CA 2.400 58.098 56.400 -1.170 0.000 0.832 181 E CB 0.192 28.969 29.700 -1.539 0.000 0.742 181 E HN 0.574 nan 8.360 nan 0.000 0.460 182 D N -0.849 119.383 120.400 -0.280 0.000 2.084 182 D HA 0.006 4.646 4.640 -0.000 0.000 0.199 182 D C 1.115 177.369 176.300 -0.077 0.000 0.981 182 D CA 1.436 55.338 54.000 -0.162 0.000 0.841 182 D CB -0.466 40.245 40.800 -0.149 0.000 0.997 182 D HN 0.275 nan 8.370 nan 0.000 0.454 183 G N -1.339 107.428 108.800 -0.054 0.000 2.682 183 G HA2 0.446 4.406 3.960 -0.000 0.000 0.303 183 G HA3 0.446 4.406 3.960 -0.000 0.000 0.303 183 G C -1.434 173.502 174.900 0.059 0.000 1.341 183 G CA -0.813 44.263 45.100 -0.040 0.000 0.784 183 G HN 0.217 nan 8.290 nan 0.000 0.497 184 W N -0.938 120.454 121.300 0.153 0.000 2.448 184 W HA 0.781 5.441 4.660 -0.000 0.000 0.339 184 W C -0.411 176.182 176.519 0.124 0.000 1.124 184 W CA -0.921 56.533 57.345 0.181 0.000 1.262 184 W CB 0.386 29.988 29.460 0.238 0.000 1.251 184 W HN 0.743 nan 8.180 nan 0.000 0.597 185 I N 2.171 123.048 120.570 0.513 0.000 2.608 185 I HA 0.536 4.706 4.170 -0.000 0.000 0.295 185 I C -0.039 176.221 176.117 0.238 0.000 1.049 185 I CA -1.935 59.548 61.300 0.304 0.000 1.063 185 I CB 1.931 39.998 38.000 0.112 0.000 1.248 185 I HN 0.658 nan 8.210 nan 0.000 0.424 186 R N 4.436 124.965 120.500 0.049 0.000 2.608 186 R HA 0.467 4.807 4.340 -0.000 0.000 0.277 186 R C 0.498 176.635 176.300 -0.272 0.000 1.341 186 R CA -0.091 55.730 56.100 -0.464 0.000 1.199 186 R CB 0.411 30.458 30.300 -0.422 0.000 1.156 186 R HN 0.794 nan 8.270 nan 0.000 0.558 187 V N 2.048 121.814 119.914 -0.245 0.000 2.223 187 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 187 V C 1.115 177.145 176.094 -0.107 0.000 1.045 187 V CA 2.218 64.423 62.300 -0.159 0.000 1.004 187 V CB -0.480 31.113 31.823 -0.384 0.000 0.641 187 V HN 0.883 nan 8.190 nan 0.000 0.457 188 S N -2.303 113.320 115.700 -0.129 0.000 2.685 188 S HA 0.710 5.180 4.470 -0.000 0.000 0.282 188 S C -0.906 173.669 174.600 -0.042 0.000 1.159 188 S CA -0.330 57.840 58.200 -0.051 0.000 0.833 188 S CB 2.479 65.681 63.200 0.004 0.000 1.151 188 S HN 0.319 nan 8.310 nan 0.000 0.485 189 S N 1.036 116.735 115.700 -0.000 0.000 2.382 189 S HA 0.404 4.874 4.470 -0.000 0.000 0.228 189 S C -2.255 172.366 174.600 0.035 0.000 0.996 189 S CA -0.775 57.438 58.200 0.021 0.000 1.094 189 S CB 0.340 63.551 63.200 0.017 0.000 1.209 189 S HN 0.768 nan 8.310 nan 0.000 0.420 190 D N 1.718 122.148 120.400 0.049 0.000 2.498 190 D HA 0.340 4.980 4.640 -0.000 0.000 0.247 190 D C -0.109 176.231 176.300 0.066 0.000 1.070 190 D CA -0.815 53.220 54.000 0.057 0.000 0.842 190 D CB 0.719 41.559 40.800 0.067 0.000 1.361 190 D HN 0.247 nan 8.370 nan 0.000 0.484 191 N N 1.134 119.871 118.700 0.061 0.000 2.307 191 N HA -0.057 4.683 4.740 -0.000 0.000 0.230 191 N C 0.727 176.295 175.510 0.096 0.000 1.297 191 N CA 0.026 53.115 53.050 0.064 0.000 0.884 191 N CB 1.250 39.769 38.487 0.053 0.000 1.115 191 N HN 0.216 nan 8.380 nan 0.000 0.436 192 V N 2.156 122.133 119.914 0.104 0.000 2.788 192 V HA -0.085 4.035 4.120 -0.000 0.000 0.251 192 V C 2.119 178.334 176.094 0.202 0.000 1.068 192 V CA 1.625 64.033 62.300 0.180 0.000 1.090 192 V CB -0.746 31.145 31.823 0.113 0.000 0.710 192 V HN 0.793 nan 8.190 nan 0.000 0.467 193 A N 0.483 123.373 122.820 0.117 0.000 1.865 193 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 193 A C 1.979 179.651 177.584 0.148 0.000 1.191 193 A CA 2.194 54.292 52.037 0.102 0.000 0.623 193 A CB -0.631 18.401 19.000 0.054 0.000 0.826 193 A HN 0.544 nan 8.150 nan 0.000 0.444 194 D N 0.268 120.736 120.400 0.113 0.000 2.088 194 D HA -0.150 4.490 4.640 -0.000 0.000 0.191 194 D C 1.917 178.281 176.300 0.108 0.000 0.992 194 D CA 1.375 55.435 54.000 0.099 0.000 0.831 194 D CB -0.771 40.072 40.800 0.072 0.000 0.973 194 D HN 0.414 nan 8.370 nan 0.000 0.447 195 L N 0.596 121.880 121.223 0.101 0.000 2.211 195 L HA -0.244 4.096 4.340 -0.000 0.000 0.216 195 L C 2.490 179.312 176.870 -0.080 0.000 1.092 195 L CA 1.191 56.048 54.840 0.029 0.000 0.767 195 L CB -0.583 41.452 42.059 -0.041 0.000 0.894 195 L HN 0.280 nan 8.230 nan 0.000 0.437 196 H N 1.066 120.125 119.070 -0.018 0.000 2.343 196 H HA -0.042 4.513 4.556 -0.000 0.000 0.303 196 H C 0.841 176.188 175.328 0.032 0.000 1.068 196 H CA 0.914 56.981 56.048 0.033 0.000 1.359 196 H CB 0.291 30.164 29.762 0.185 0.000 1.402 196 H HN 0.414 nan 8.280 nan 0.000 0.515 197 E N 1.113 121.377 120.200 0.105 0.000 2.773 197 E HA 0.017 4.367 4.350 -0.000 0.000 0.302 197 E C 0.830 177.418 176.600 -0.020 0.000 1.574 197 E CA -0.062 56.356 56.400 0.029 0.000 1.775 197 E CB 0.442 30.206 29.700 0.106 0.000 1.413 197 E HN 0.437 nan 8.360 nan 0.000 0.471 198 K N -0.814 119.546 120.400 -0.067 0.000 3.130 198 K HA -0.022 4.298 4.320 -0.000 0.000 0.201 198 K C 0.748 177.256 176.600 -0.153 0.000 1.981 198 K CA -0.157 56.079 56.287 -0.084 0.000 1.473 198 K CB -0.122 32.350 32.500 -0.046 0.000 2.283 198 K HN 0.051 nan 8.250 nan 0.000 0.609 199 Y N 1.115 121.242 120.300 -0.288 0.000 2.497 199 Y HA 0.040 4.590 4.550 -0.000 0.000 0.292 199 Y C 2.197 177.956 175.900 -0.236 0.000 1.137 199 Y CA 1.563 59.490 58.100 -0.289 0.000 1.285 199 Y CB 0.542 38.734 38.460 -0.447 0.000 0.991 199 Y HN 0.162 nan 8.280 nan 0.000 0.556 200 S N -1.902 113.710 115.700 -0.146 0.000 2.617 200 S HA 0.260 4.730 4.470 -0.000 0.000 0.278 200 S C 1.018 175.530 174.600 -0.148 0.000 1.082 200 S CA 0.207 58.312 58.200 -0.158 0.000 1.228 200 S CB -0.588 62.483 63.200 -0.214 0.000 1.130 200 S HN 0.312 nan 8.310 nan 0.000 0.621 201 G N 0.000 108.706 108.800 -0.156 0.000 5.446 201 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 201 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 201 G CA 0.000 45.046 45.100 -0.090 0.000 0.502 201 G HN 0.000 nan 8.290 nan 0.000 0.925