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 1vyb_1_A DATA FIRST_RESID 3 DATA SEQUENCE GSNSHITILT LNINGLNSAI KRHRLASWIK SQDPSVCCIQ ETHLTCRDTH DATA SEQUENCE RLKIKGWRKI YQANGKQKKA GVAILVSDKT DFKPTKIKRD KEGHYIMVKG DATA SEQUENCE SIQQEELTIL NIYAPNTGAP RFIKQVLSDL QRDLDSHTLI MGDFNTPLST DATA SEQUENCE LDRSTRQKVN KDTQELNSAL HQADLIDIYR TLHPKSTEYT FFSAPHHTYS DATA SEQUENCE KIDHIVGSKA LLSKCKRTEI ITNYLSDHSA IKLELR 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.858 174.900 -0.070 0.000 0.946 3 G CA 0.000 45.074 45.100 -0.043 0.000 0.502 4 S N -0.112 115.550 115.700 -0.062 0.000 2.563 4 S HA 0.400 4.870 4.470 0.000 0.000 0.294 4 S C 0.514 175.047 174.600 -0.112 0.000 1.279 4 S CA 0.662 58.817 58.200 -0.076 0.000 1.069 4 S CB -0.289 62.880 63.200 -0.052 0.000 0.828 4 S HN 1.226 nan 8.310 nan 0.000 0.497 5 N N 1.426 120.031 118.700 -0.159 0.000 2.934 5 N HA 0.368 5.108 4.740 0.000 0.000 0.253 5 N C -0.988 174.412 175.510 -0.183 0.000 1.466 5 N CA -0.888 52.021 53.050 -0.236 0.000 0.858 5 N CB 0.810 38.980 38.487 -0.529 0.000 1.459 5 N HN 0.168 nan 8.380 nan 0.000 0.532 6 S N -1.234 114.390 115.700 -0.126 0.000 2.574 6 S HA 0.199 4.669 4.470 0.000 0.000 0.242 6 S C -0.500 174.176 174.600 0.128 0.000 0.982 6 S CA -0.426 57.777 58.200 0.005 0.000 0.977 6 S CB -0.837 62.383 63.200 0.034 0.000 0.814 6 S HN 0.442 nan 8.310 nan 0.000 0.464 7 H N 2.066 121.144 119.070 0.013 0.000 2.771 7 H HA 0.287 4.843 4.556 0.000 0.000 0.364 7 H C 0.608 175.951 175.328 0.024 0.000 1.133 7 H CA -0.529 55.530 56.048 0.019 0.000 1.423 7 H CB 0.124 29.896 29.762 0.016 0.000 1.425 7 H HN 0.392 nan 8.280 nan 0.000 0.606 8 I N -1.216 119.450 120.570 0.159 0.000 2.707 8 I HA 0.554 4.724 4.170 0.000 0.000 0.309 8 I C -0.063 176.112 176.117 0.098 0.000 1.001 8 I CA -0.938 60.427 61.300 0.109 0.000 1.129 8 I CB 2.140 40.194 38.000 0.090 0.000 1.308 8 I HN 0.511 nan 8.210 nan 0.000 0.466 9 T N 2.595 117.201 114.554 0.087 0.000 2.807 9 T HA 0.745 5.095 4.350 0.000 0.000 0.279 9 T C -0.631 174.114 174.700 0.076 0.000 0.993 9 T CA -0.526 61.619 62.100 0.075 0.000 0.970 9 T CB 1.393 70.300 68.868 0.065 0.000 0.950 9 T HN 0.451 nan 8.240 nan 0.000 0.441 10 I N 3.371 123.982 120.570 0.069 0.000 2.406 10 I HA 0.573 4.743 4.170 0.000 0.000 0.290 10 I C -0.703 175.457 176.117 0.072 0.000 0.999 10 I CA -0.844 60.497 61.300 0.069 0.000 1.124 10 I CB 1.682 39.719 38.000 0.061 0.000 1.289 10 I HN 0.561 nan 8.210 nan 0.000 0.441 11 L N 5.213 126.480 121.223 0.075 0.000 2.346 11 L HA 0.781 5.121 4.340 0.000 0.000 0.274 11 L C -0.315 176.612 176.870 0.096 0.000 1.007 11 L CA 0.062 54.955 54.840 0.088 0.000 0.818 11 L CB 2.141 44.245 42.059 0.074 0.000 1.284 11 L HN 0.658 nan 8.230 nan 0.000 0.424 12 T N 4.826 119.439 114.554 0.099 0.000 2.848 12 T HA 0.715 5.065 4.350 0.000 0.000 0.285 12 T C -1.739 172.993 174.700 0.054 0.000 0.995 12 T CA -0.389 61.754 62.100 0.072 0.000 0.970 12 T CB 0.779 69.683 68.868 0.061 0.000 0.976 12 T HN 0.605 nan 8.240 nan 0.000 0.441 13 L N 5.174 126.399 121.223 0.003 0.000 2.493 13 L HA 0.588 4.928 4.340 0.000 0.000 0.265 13 L C -1.061 175.723 176.870 -0.144 0.000 0.954 13 L CA -0.611 54.182 54.840 -0.078 0.000 0.844 13 L CB 2.107 44.070 42.059 -0.159 0.000 1.302 13 L HN 0.638 nan 8.230 nan 0.000 0.405 14 N N 4.361 122.934 118.700 -0.211 0.000 2.406 14 N HA 0.095 4.835 4.740 0.000 0.000 0.251 14 N C 0.466 175.813 175.510 -0.272 0.000 1.069 14 N CA -0.074 52.777 53.050 -0.331 0.000 0.947 14 N CB 0.996 39.076 38.487 -0.679 0.000 1.111 14 N HN 0.793 nan 8.380 nan 0.000 0.497 15 I N 3.809 124.213 120.570 -0.277 0.000 3.728 15 I HA 0.140 4.310 4.170 0.000 0.000 0.307 15 I C 0.479 176.451 176.117 -0.242 0.000 1.276 15 I CA 0.175 61.322 61.300 -0.255 0.000 1.285 15 I CB -1.009 36.843 38.000 -0.248 0.000 1.038 15 I HN 0.692 nan 8.210 nan 0.000 0.445 16 N N 1.993 120.516 118.700 -0.294 0.000 2.725 16 N HA -0.147 4.593 4.740 0.000 0.000 0.251 16 N C 0.104 175.395 175.510 -0.364 0.000 1.031 16 N CA 1.144 54.021 53.050 -0.288 0.000 0.720 16 N CB -1.277 37.166 38.487 -0.074 0.000 0.930 16 N HN 0.873 nan 8.380 nan 0.000 0.543 17 G N -1.031 107.429 108.800 -0.567 0.000 2.784 17 G HA2 -0.033 3.927 3.960 0.000 0.000 0.686 17 G HA3 -0.033 3.927 3.960 0.000 0.000 0.686 17 G C -0.161 174.615 174.900 -0.206 0.000 1.156 17 G CA -0.218 44.606 45.100 -0.459 0.000 0.757 17 G HN 0.460 nan 8.290 nan 0.000 0.642 18 L N 1.510 122.655 121.223 -0.131 0.000 3.431 18 L HA 0.230 4.570 4.340 0.000 0.000 0.316 18 L C 1.543 178.397 176.870 -0.027 0.000 1.305 18 L CA -0.564 54.231 54.840 -0.075 0.000 0.995 18 L CB 0.242 42.252 42.059 -0.081 0.000 1.411 18 L HN 0.578 nan 8.230 nan 0.000 0.610 19 N N 0.313 119.009 118.700 -0.006 0.000 2.354 19 N HA -0.034 4.706 4.740 0.000 0.000 0.179 19 N C 0.904 176.420 175.510 0.009 0.000 1.021 19 N CA 0.555 53.612 53.050 0.012 0.000 0.887 19 N CB 0.323 38.828 38.487 0.030 0.000 0.974 19 N HN 0.320 nan 8.380 nan 0.000 0.437 20 S N -0.107 115.595 115.700 0.004 0.000 2.537 20 S HA 0.545 5.015 4.470 0.000 0.000 0.275 20 S C 1.240 175.845 174.600 0.008 0.000 1.272 20 S CA -0.424 57.779 58.200 0.005 0.000 1.050 20 S CB 2.077 65.278 63.200 0.003 0.000 0.961 20 S HN 0.214 nan 8.310 nan 0.000 0.496 21 A N 3.574 126.400 122.820 0.011 0.000 1.917 21 A HA -0.093 4.227 4.320 0.000 0.000 0.219 21 A C 1.890 179.493 177.584 0.032 0.000 1.182 21 A CA 1.596 53.645 52.037 0.020 0.000 0.633 21 A CB -0.906 18.101 19.000 0.012 0.000 0.819 21 A HN 0.979 nan 8.150 nan 0.000 0.448 22 I N -1.039 119.541 120.570 0.016 0.000 2.202 22 I HA -0.248 3.922 4.170 0.000 0.000 0.242 22 I C 2.412 178.564 176.117 0.059 0.000 1.091 22 I CA 2.220 63.534 61.300 0.024 0.000 1.368 22 I CB -0.126 37.873 38.000 -0.003 0.000 1.058 22 I HN 0.321 nan 8.210 nan 0.000 0.410 23 K N 1.276 121.692 120.400 0.026 0.000 2.113 23 K HA -0.218 4.102 4.320 0.000 0.000 0.208 23 K C 2.127 178.735 176.600 0.012 0.000 1.047 23 K CA 1.681 57.972 56.287 0.007 0.000 0.928 23 K CB -0.237 32.251 32.500 -0.020 0.000 0.716 23 K HN 0.284 nan 8.250 nan 0.000 0.446 24 R N -1.445 119.071 120.500 0.026 0.000 2.092 24 R HA -0.139 4.201 4.340 0.000 0.000 0.231 24 R C 2.360 178.699 176.300 0.066 0.000 1.119 24 R CA 1.773 57.890 56.100 0.027 0.000 0.970 24 R CB -0.502 29.815 30.300 0.028 0.000 0.864 24 R HN 0.512 nan 8.270 nan 0.000 0.440 25 H N 0.753 119.823 119.070 0.000 0.000 2.363 25 H HA 0.036 4.592 4.556 0.000 0.000 0.301 25 H C 2.104 177.446 175.328 0.022 0.000 1.074 25 H CA 1.381 57.438 56.048 0.014 0.000 1.354 25 H CB 0.253 30.024 29.762 0.016 0.000 1.397 25 H HN -0.020 nan 8.280 nan 0.000 0.516 26 R N -0.247 120.357 120.500 0.173 0.000 2.091 26 R HA -0.132 4.208 4.340 0.000 0.000 0.238 26 R C 2.278 178.607 176.300 0.048 0.000 1.136 26 R CA 1.406 57.571 56.100 0.108 0.000 0.959 26 R CB -0.418 29.933 30.300 0.086 0.000 0.856 26 R HN 0.324 nan 8.270 nan 0.000 0.437 27 L N 0.741 121.968 121.223 0.006 0.000 2.027 27 L HA -0.064 4.276 4.340 0.000 0.000 0.206 27 L C 2.311 179.181 176.870 0.001 0.000 1.074 27 L CA 1.956 56.790 54.840 -0.011 0.000 0.745 27 L CB -0.677 41.345 42.059 -0.062 0.000 0.898 27 L HN 0.107 nan 8.230 nan 0.000 0.433 28 A N -1.128 121.654 122.820 -0.063 0.000 1.908 28 A HA -0.231 4.089 4.320 0.000 0.000 0.218 28 A C 2.371 179.877 177.584 -0.131 0.000 1.181 28 A CA 2.217 54.182 52.037 -0.119 0.000 0.627 28 A CB -1.086 17.838 19.000 -0.127 0.000 0.818 28 A HN 0.571 nan 8.150 nan 0.000 0.445 29 S N -1.899 113.718 115.700 -0.138 0.000 2.368 29 S HA -0.211 4.259 4.470 0.000 0.000 0.225 29 S C 1.547 176.148 174.600 0.003 0.000 1.030 29 S CA 1.443 59.591 58.200 -0.085 0.000 0.999 29 S CB -0.508 62.661 63.200 -0.052 0.000 0.844 29 S HN 0.821 nan 8.310 nan 0.000 0.459 30 W N 2.066 123.283 121.300 -0.138 0.000 2.381 30 W HA 0.039 4.699 4.660 0.000 0.000 0.301 30 W C 1.722 178.130 176.519 -0.185 0.000 1.205 30 W CA 0.809 58.075 57.345 -0.131 0.000 1.285 30 W CB -0.347 29.042 29.460 -0.117 0.000 1.133 30 W HN 0.173 nan 8.180 nan 0.000 0.521 31 I N 0.829 121.368 120.570 -0.052 0.000 2.179 31 I HA -0.346 3.824 4.170 0.000 0.000 0.242 31 I C 2.371 178.166 176.117 -0.538 0.000 1.088 31 I CA 1.627 62.663 61.300 -0.441 0.000 1.357 31 I CB -0.613 37.009 38.000 -0.630 0.000 1.051 31 I HN -0.083 nan 8.210 nan 0.000 0.409 32 K N 0.421 120.628 120.400 -0.321 0.000 2.044 32 K HA -0.171 4.149 4.320 0.000 0.000 0.210 32 K C 2.267 178.831 176.600 -0.061 0.000 1.049 32 K CA 1.925 58.181 56.287 -0.052 0.000 0.927 32 K CB -0.220 32.288 32.500 0.012 0.000 0.713 32 K HN 0.209 nan 8.250 nan 0.000 0.443 33 S N 0.724 116.325 115.700 -0.165 0.000 2.387 33 S HA -0.082 4.388 4.470 0.000 0.000 0.226 33 S C 1.836 176.282 174.600 -0.256 0.000 1.026 33 S CA 0.844 58.935 58.200 -0.180 0.000 0.972 33 S CB -0.020 63.068 63.200 -0.187 0.000 0.814 33 S HN 0.250 nan 8.310 nan 0.000 0.477 34 Q N 0.894 120.428 119.800 -0.444 0.000 2.172 34 Q HA -0.002 4.338 4.340 0.000 0.000 0.200 34 Q C 0.043 175.926 176.000 -0.195 0.000 0.964 34 Q CA 0.557 56.092 55.803 -0.447 0.000 0.855 34 Q CB -0.571 27.689 28.738 -0.797 0.000 0.918 34 Q HN 0.450 nan 8.270 nan 0.000 0.444 35 D N 0.470 120.826 120.400 -0.074 0.000 2.735 35 D HA -0.117 4.523 4.640 0.000 0.000 0.235 35 D C -2.378 174.057 176.300 0.224 0.000 1.175 35 D CA 0.154 54.278 54.000 0.207 0.000 0.683 35 D CB -0.092 40.790 40.800 0.138 0.000 1.008 35 D HN 0.192 nan 8.370 nan 0.000 0.416 36 P HA 0.160 nan 4.420 nan 0.000 0.279 36 P C 0.696 178.201 177.300 0.343 0.000 1.239 36 P CA -0.465 62.755 63.100 0.200 0.000 0.789 36 P CB 1.560 33.319 31.700 0.098 0.000 0.933 37 S N 1.056 116.872 115.700 0.193 0.000 2.359 37 S HA -0.019 4.451 4.470 0.000 0.000 0.224 37 S C 1.024 175.745 174.600 0.202 0.000 1.035 37 S CA 0.860 59.150 58.200 0.151 0.000 1.018 37 S CB -0.202 63.054 63.200 0.094 0.000 0.876 37 S HN 0.423 nan 8.310 nan 0.000 0.448 38 V N 0.241 120.260 119.914 0.175 0.000 2.638 38 V HA 0.467 4.587 4.120 0.000 0.000 0.306 38 V C -0.777 175.392 176.094 0.126 0.000 1.052 38 V CA -1.038 61.344 62.300 0.137 0.000 0.885 38 V CB 1.583 33.420 31.823 0.023 0.000 0.999 38 V HN 0.404 nan 8.190 nan 0.000 0.424 39 C N 5.450 124.821 119.300 0.118 0.000 2.340 39 C HA 0.704 5.164 4.460 0.000 0.000 0.323 39 C C 0.045 175.069 174.990 0.056 0.000 1.260 39 C CA -0.385 58.670 59.018 0.061 0.000 1.464 39 C CB -0.268 27.455 27.740 -0.029 0.000 2.156 39 C HN 0.987 nan 8.230 nan 0.000 0.476 40 C N 7.601 126.935 119.300 0.058 0.000 2.264 40 C HA 0.595 5.055 4.460 0.000 0.000 0.324 40 C C -0.159 174.851 174.990 0.034 0.000 1.267 40 C CA -0.668 58.385 59.018 0.057 0.000 1.618 40 C CB -0.684 27.101 27.740 0.076 0.000 2.278 40 C HN 0.714 nan 8.230 nan 0.000 0.499 41 I N 3.640 124.216 120.570 0.010 0.000 2.441 41 I HA 0.460 4.630 4.170 0.000 0.000 0.295 41 I C -0.062 176.020 176.117 -0.058 0.000 0.994 41 I CA -0.351 60.924 61.300 -0.042 0.000 1.144 41 I CB 1.607 39.566 38.000 -0.068 0.000 1.314 41 I HN 0.638 nan 8.210 nan 0.000 0.445 42 Q N 3.088 122.815 119.800 -0.122 0.000 2.351 42 Q HA 0.476 4.816 4.340 0.000 0.000 0.273 42 Q C -0.662 175.125 176.000 -0.355 0.000 1.077 42 Q CA -0.697 54.999 55.803 -0.179 0.000 0.843 42 Q CB 1.477 30.142 28.738 -0.123 0.000 1.367 42 Q HN 0.431 nan 8.270 nan 0.000 0.449 43 E N 0.114 120.017 120.200 -0.495 0.000 2.271 43 E HA -0.239 4.111 4.350 0.000 0.000 0.223 43 E C 0.136 176.426 176.600 -0.516 0.000 1.223 43 E CA 0.685 56.740 56.400 -0.575 0.000 0.704 43 E CB -1.280 27.999 29.700 -0.703 0.000 1.194 43 E HN 0.915 nan 8.360 nan 0.000 0.375 44 T N -3.688 110.690 114.554 -0.293 0.000 2.915 44 T HA -0.197 4.153 4.350 0.000 0.000 0.269 44 T C 0.845 175.452 174.700 -0.156 0.000 1.071 44 T CA 1.556 63.523 62.100 -0.221 0.000 1.132 44 T CB -0.387 68.415 68.868 -0.111 0.000 0.878 44 T HN 0.666 nan 8.240 nan 0.000 0.479 45 H N 0.420 119.412 119.070 -0.131 0.000 2.921 45 H HA -0.104 4.452 4.556 0.000 0.000 0.281 45 H C -0.629 174.663 175.328 -0.060 0.000 1.165 45 H CA -0.061 55.929 56.048 -0.096 0.000 1.151 45 H CB -2.124 27.587 29.762 -0.084 0.000 1.311 45 H HN 0.428 nan 8.280 nan 0.000 0.361 46 L N 1.810 123.064 121.223 0.053 0.000 2.326 46 L HA 0.231 4.571 4.340 0.000 0.000 0.278 46 L C 1.387 178.272 176.870 0.024 0.000 1.092 46 L CA -0.188 54.670 54.840 0.030 0.000 0.810 46 L CB 1.220 43.288 42.059 0.014 0.000 1.153 46 L HN 0.181 nan 8.230 nan 0.000 0.439 47 T N -2.207 112.361 114.554 0.023 0.000 2.788 47 T HA 0.060 4.410 4.350 0.000 0.000 0.287 47 T C 1.403 176.119 174.700 0.026 0.000 1.007 47 T CA -0.503 61.608 62.100 0.019 0.000 1.005 47 T CB 1.040 69.917 68.868 0.016 0.000 1.012 47 T HN 0.835 nan 8.240 nan 0.000 0.530 48 C N 0.361 119.676 119.300 0.025 0.000 2.422 48 C HA 0.090 4.550 4.460 0.000 0.000 0.286 48 C C 2.502 177.518 174.990 0.043 0.000 1.412 48 C CA -0.103 58.936 59.018 0.035 0.000 1.786 48 C CB -1.534 26.223 27.740 0.029 0.000 1.835 48 C HN 0.925 nan 8.230 nan 0.000 0.533 49 R N 1.088 121.607 120.500 0.032 0.000 2.193 49 R HA 0.003 4.344 4.340 0.000 0.000 0.213 49 R C 0.495 176.818 176.300 0.038 0.000 1.055 49 R CA 1.131 57.247 56.100 0.027 0.000 0.995 49 R CB -0.184 30.125 30.300 0.014 0.000 0.893 49 R HN 0.552 nan 8.270 nan 0.000 0.459 50 D N -0.734 119.695 120.400 0.048 0.000 2.462 50 D HA 0.002 4.642 4.640 0.000 0.000 0.221 50 D C 1.213 177.558 176.300 0.076 0.000 1.173 50 D CA 0.325 54.358 54.000 0.055 0.000 0.831 50 D CB 0.724 41.546 40.800 0.036 0.000 1.001 50 D HN 0.166 nan 8.370 nan 0.000 0.499 51 T N -2.557 112.059 114.554 0.102 0.000 2.915 51 T HA -0.156 4.194 4.350 0.000 0.000 0.269 51 T C 1.579 176.323 174.700 0.072 0.000 1.071 51 T CA 0.911 63.057 62.100 0.077 0.000 1.132 51 T CB -0.382 68.529 68.868 0.072 0.000 0.878 51 T HN 0.341 nan 8.240 nan 0.000 0.479 52 H N 0.680 119.752 119.070 0.004 0.000 2.559 52 H HA 0.183 4.739 4.556 0.000 0.000 0.273 52 H C 2.391 177.723 175.328 0.006 0.000 1.000 52 H CA 0.432 56.482 56.048 0.004 0.000 1.195 52 H CB 0.138 29.903 29.762 0.006 0.000 1.368 52 H HN 0.376 nan 8.280 nan 0.000 0.592 53 R N 0.349 120.910 120.500 0.103 0.000 2.148 53 R HA -0.073 4.267 4.340 0.000 0.000 0.227 53 R C 0.483 176.800 176.300 0.029 0.000 1.103 53 R CA 0.217 56.352 56.100 0.058 0.000 0.983 53 R CB 0.009 30.335 30.300 0.043 0.000 0.874 53 R HN -0.008 nan 8.270 nan 0.000 0.451 54 L N 2.146 123.373 121.223 0.007 0.000 2.363 54 L HA 0.151 4.491 4.340 0.000 0.000 0.286 54 L C -1.048 175.812 176.870 -0.018 0.000 1.106 54 L CA 0.532 55.364 54.840 -0.012 0.000 0.859 54 L CB 0.350 42.393 42.059 -0.028 0.000 1.223 54 L HN -0.160 nan 8.230 nan 0.000 0.446 55 K N 7.021 127.424 120.400 0.004 0.000 2.507 55 K HA 0.539 4.859 4.320 0.000 0.000 0.251 55 K C -1.242 175.379 176.600 0.036 0.000 0.943 55 K CA -0.364 55.932 56.287 0.015 0.000 0.794 55 K CB 2.487 35.001 32.500 0.023 0.000 1.188 55 K HN 0.470 nan 8.250 nan 0.000 0.428 56 I N 2.787 123.396 120.570 0.065 0.000 2.468 56 I HA 0.242 4.412 4.170 0.000 0.000 0.285 56 I C -0.083 176.144 176.117 0.183 0.000 1.039 56 I CA -0.918 60.439 61.300 0.094 0.000 1.074 56 I CB 1.928 39.962 38.000 0.055 0.000 1.228 56 I HN 0.292 nan 8.210 nan 0.000 0.436 57 K N 4.163 124.652 120.400 0.148 0.000 2.472 57 K HA 0.269 4.589 4.320 0.000 0.000 0.280 57 K C 1.073 177.832 176.600 0.266 0.000 1.028 57 K CA 0.893 57.269 56.287 0.148 0.000 1.045 57 K CB 0.389 32.947 32.500 0.096 0.000 0.902 57 K HN 1.004 nan 8.250 nan 0.000 0.478 58 G N 2.672 111.554 108.800 0.137 0.000 2.194 58 G HA2 -0.193 3.767 3.960 0.000 0.000 0.236 58 G HA3 -0.193 3.767 3.960 0.000 0.000 0.236 58 G C -0.353 174.349 174.900 -0.329 0.000 0.987 58 G CA -0.509 44.550 45.100 -0.069 0.000 0.635 58 G HN 0.699 nan 8.290 nan 0.000 0.520 59 W N 1.276 122.563 121.300 -0.021 0.000 1.590 59 W HA 0.346 5.006 4.660 0.000 0.000 0.299 59 W C 1.328 177.821 176.519 -0.044 0.000 0.872 59 W CA -0.199 57.131 57.345 -0.025 0.000 1.961 59 W CB 0.174 29.622 29.460 -0.020 0.000 2.140 59 W HN 0.418 nan 8.180 nan 0.000 0.433 60 R N 1.078 121.597 120.500 0.032 0.000 2.115 60 R HA 0.019 4.359 4.340 0.000 0.000 0.226 60 R C 0.426 176.696 176.300 -0.051 0.000 1.100 60 R CA 0.917 57.016 56.100 -0.001 0.000 0.980 60 R CB 0.133 30.420 30.300 -0.023 0.000 0.875 60 R HN -0.115 nan 8.270 nan 0.000 0.445 61 K N 1.534 121.896 120.400 -0.063 0.000 2.338 61 K HA 0.244 4.564 4.320 0.000 0.000 0.290 61 K C -0.825 175.621 176.600 -0.256 0.000 1.069 61 K CA 0.111 56.293 56.287 -0.175 0.000 0.941 61 K CB 0.862 33.323 32.500 -0.065 0.000 1.023 61 K HN 0.199 nan 8.250 nan 0.000 0.477 62 I N 3.512 123.810 120.570 -0.452 0.000 2.619 62 I HA 0.281 4.451 4.170 0.000 0.000 0.292 62 I C -1.178 174.601 176.117 -0.564 0.000 1.100 62 I CA -1.114 59.976 61.300 -0.349 0.000 1.043 62 I CB 1.542 39.455 38.000 -0.145 0.000 1.239 62 I HN 0.422 nan 8.210 nan 0.000 0.420 63 Y N 3.999 124.317 120.300 0.030 0.000 2.350 63 Y HA 0.562 5.112 4.550 0.000 0.000 0.338 63 Y C -0.279 175.634 175.900 0.021 0.000 0.961 63 Y CA -0.696 57.423 58.100 0.031 0.000 1.100 63 Y CB 1.701 40.191 38.460 0.050 0.000 1.179 63 Y HN 0.423 nan 8.280 nan 0.000 0.454 64 Q N 1.799 121.676 119.800 0.130 0.000 2.394 64 Q HA 0.898 5.238 4.340 0.000 0.000 0.273 64 Q C -1.295 174.745 176.000 0.066 0.000 1.089 64 Q CA -1.392 54.456 55.803 0.074 0.000 0.812 64 Q CB 3.004 31.759 28.738 0.027 0.000 1.353 64 Q HN 0.762 nan 8.270 nan 0.000 0.438 65 A N 2.301 125.144 122.820 0.039 0.000 2.343 65 A HA 0.748 5.068 4.320 0.000 0.000 0.308 65 A C -1.266 176.316 177.584 -0.003 0.000 1.092 65 A CA -0.589 51.453 52.037 0.007 0.000 0.751 65 A CB 0.590 19.570 19.000 -0.033 0.000 1.203 65 A HN 0.804 nan 8.150 nan 0.000 0.452 66 N N 0.549 119.249 118.700 -0.001 0.000 2.235 66 N HA 0.625 5.365 4.740 0.000 0.000 0.293 66 N C 0.259 175.771 175.510 0.004 0.000 1.083 66 N CA -0.228 52.822 53.050 -0.000 0.000 0.801 66 N CB 1.942 40.436 38.487 0.012 0.000 1.559 66 N HN 0.760 nan 8.380 nan 0.000 0.472 67 G N -0.029 108.773 108.800 0.004 0.000 2.508 67 G HA2 0.175 4.136 3.960 0.000 0.000 0.278 67 G HA3 0.175 4.136 3.960 0.000 0.000 0.278 67 G C 0.199 175.107 174.900 0.013 0.000 1.389 67 G CA -0.363 44.746 45.100 0.015 0.000 1.050 67 G HN 0.508 nan 8.290 nan 0.000 0.522 68 K N -0.736 119.673 120.400 0.015 0.000 2.426 68 K HA 0.109 4.429 4.320 0.000 0.000 0.193 68 K C 0.915 177.517 176.600 0.004 0.000 1.028 68 K CA 0.501 56.795 56.287 0.011 0.000 1.047 68 K CB 0.270 32.777 32.500 0.012 0.000 0.821 68 K HN 0.368 nan 8.250 nan 0.000 0.513 69 Q N 0.118 119.917 119.800 -0.002 0.000 2.359 69 Q HA 0.277 4.617 4.340 0.000 0.000 0.275 69 Q C -0.862 175.121 176.000 -0.029 0.000 1.082 69 Q CA -0.745 55.048 55.803 -0.016 0.000 0.849 69 Q CB 1.733 30.459 28.738 -0.020 0.000 1.377 69 Q HN -0.118 nan 8.270 nan 0.000 0.452 70 K N 1.777 122.148 120.400 -0.047 0.000 2.278 70 K HA 0.166 4.486 4.320 0.000 0.000 0.237 70 K C -0.669 175.802 176.600 -0.215 0.000 1.229 70 K CA 0.176 56.428 56.287 -0.059 0.000 1.155 70 K CB -0.035 32.445 32.500 -0.034 0.000 1.590 70 K HN 0.230 nan 8.250 nan 0.000 0.290 71 K N 0.374 120.663 120.400 -0.185 0.000 2.572 71 K HA 0.420 4.740 4.320 0.000 0.000 0.263 71 K C -0.624 175.928 176.600 -0.079 0.000 0.932 71 K CA -0.101 56.042 56.287 -0.240 0.000 0.838 71 K CB 1.344 33.776 32.500 -0.114 0.000 1.366 71 K HN 0.245 nan 8.250 nan 0.000 0.425 72 A N 1.723 124.515 122.820 -0.045 0.000 5.684 72 A HA 0.130 4.450 4.320 0.000 0.000 0.306 72 A C 0.604 178.139 177.584 -0.082 0.000 1.885 72 A CA 1.258 53.220 52.037 -0.124 0.000 0.721 72 A CB -2.284 16.508 19.000 -0.346 0.000 1.295 72 A HN 2.240 nan 8.150 nan 0.000 0.386 73 G N -3.425 105.315 108.800 -0.100 0.000 3.421 73 G HA2 0.573 4.533 3.960 0.000 0.000 0.686 73 G HA3 0.573 4.533 3.960 0.000 0.000 0.686 73 G C -0.060 174.796 174.900 -0.073 0.000 1.056 73 G CA 0.411 45.475 45.100 -0.059 0.000 0.891 73 G HN 2.706 nan 8.290 nan 0.000 0.514 74 V N -0.088 119.814 119.914 -0.021 0.000 2.962 74 V HA 1.083 5.203 4.120 0.000 0.000 0.313 74 V C 0.274 176.383 176.094 0.025 0.000 1.099 74 V CA -0.392 61.913 62.300 0.008 0.000 0.971 74 V CB 1.866 33.736 31.823 0.078 0.000 1.028 74 V HN 2.727 nan 8.190 nan 0.000 0.430 75 A N 3.411 126.250 122.820 0.032 0.000 2.547 75 A HA 0.900 5.220 4.320 0.000 0.000 0.297 75 A C -1.250 176.377 177.584 0.072 0.000 1.056 75 A CA -0.566 51.499 52.037 0.047 0.000 0.688 75 A CB 1.625 20.630 19.000 0.009 0.000 1.282 75 A HN 1.005 nan 8.150 nan 0.000 0.400 76 I N 2.194 122.838 120.570 0.122 0.000 2.410 76 I HA 0.366 4.536 4.170 0.000 0.000 0.286 76 I C -1.292 174.927 176.117 0.169 0.000 1.009 76 I CA -0.498 60.886 61.300 0.140 0.000 1.111 76 I CB 1.627 39.716 38.000 0.149 0.000 1.262 76 I HN 0.475 nan 8.210 nan 0.000 0.443 77 L N 7.443 128.748 121.223 0.137 0.000 2.307 77 L HA 0.589 4.929 4.340 0.000 0.000 0.284 77 L C -0.345 176.708 176.870 0.304 0.000 1.023 77 L CA -0.620 54.336 54.840 0.193 0.000 0.810 77 L CB 1.721 43.876 42.059 0.160 0.000 1.231 77 L HN 0.212 nan 8.230 nan 0.000 0.423 78 V N 1.176 121.262 119.914 0.287 0.000 2.495 78 V HA 0.504 4.624 4.120 0.000 0.000 0.298 78 V C 0.242 176.351 176.094 0.024 0.000 1.031 78 V CA -0.785 61.637 62.300 0.204 0.000 0.871 78 V CB 1.904 33.824 31.823 0.160 0.000 0.988 78 V HN 0.879 nan 8.190 nan 0.000 0.432 79 S N 2.164 117.745 115.700 -0.198 0.000 2.572 79 S HA 0.071 4.541 4.470 0.000 0.000 0.279 79 S C 0.726 175.041 174.600 -0.475 0.000 1.341 79 S CA -0.276 57.408 58.200 -0.861 0.000 1.043 79 S CB 0.736 63.501 63.200 -0.725 0.000 0.887 79 S HN 0.701 nan 8.310 nan 0.000 0.516 80 D N 2.073 122.154 120.400 -0.532 0.000 2.263 80 D HA -0.059 4.581 4.640 0.000 0.000 0.208 80 D C 1.322 177.500 176.300 -0.202 0.000 0.971 80 D CA 1.233 55.067 54.000 -0.276 0.000 0.867 80 D CB -0.077 40.577 40.800 -0.243 0.000 0.929 80 D HN 0.701 nan 8.370 nan 0.000 0.492 81 K N -0.172 120.080 120.400 -0.246 0.000 2.487 81 K HA 0.066 4.386 4.320 0.000 0.000 0.192 81 K C 0.149 176.695 176.600 -0.089 0.000 1.027 81 K CA 0.398 56.594 56.287 -0.151 0.000 1.054 81 K CB 0.444 32.848 32.500 -0.160 0.000 0.824 81 K HN -0.033 nan 8.250 nan 0.000 0.510 82 T N 1.142 115.650 114.554 -0.078 0.000 2.792 82 T HA 0.085 4.435 4.350 0.000 0.000 0.280 82 T C -0.890 173.838 174.700 0.047 0.000 0.990 82 T CA -0.693 61.409 62.100 0.002 0.000 0.960 82 T CB 1.575 70.457 68.868 0.025 0.000 0.939 82 T HN -0.067 nan 8.240 nan 0.000 0.439 83 D N 2.741 123.178 120.400 0.062 0.000 2.524 83 D HA 0.165 4.805 4.640 0.000 0.000 0.222 83 D C -1.004 175.363 176.300 0.112 0.000 1.142 83 D CA -0.758 53.281 54.000 0.066 0.000 0.973 83 D CB -0.281 40.531 40.800 0.020 0.000 1.025 83 D HN 0.349 nan 8.370 nan 0.000 0.519 84 F N 3.281 123.249 119.950 0.031 0.000 2.334 84 F HA 0.302 4.829 4.527 0.000 0.000 0.365 84 F C 0.159 175.986 175.800 0.046 0.000 1.124 84 F CA -0.889 57.136 58.000 0.041 0.000 1.166 84 F CB 0.270 39.310 39.000 0.068 0.000 1.355 84 F HN -0.104 nan 8.300 nan 0.000 0.532 85 K N 8.192 128.336 120.400 -0.426 0.000 2.310 85 K HA 0.223 4.543 4.320 0.000 0.000 0.290 85 K C -2.400 173.872 176.600 -0.546 0.000 1.077 85 K CA -1.631 54.460 56.287 -0.326 0.000 0.922 85 K CB 0.251 32.627 32.500 -0.208 0.000 1.057 85 K HN 0.356 nan 8.250 nan 0.000 0.479 86 P HA 0.046 nan 4.420 nan 0.000 0.278 86 P C 0.150 177.367 177.300 -0.139 0.000 1.238 86 P CA -0.277 62.693 63.100 -0.217 0.000 0.794 86 P CB 1.401 33.095 31.700 -0.010 0.000 0.955 87 T N -1.517 112.973 114.554 -0.107 0.000 2.955 87 T HA 0.236 4.586 4.350 0.000 0.000 0.251 87 T C 0.400 175.087 174.700 -0.021 0.000 1.002 87 T CA 0.179 62.244 62.100 -0.058 0.000 0.970 87 T CB 0.339 69.171 68.868 -0.060 0.000 1.091 87 T HN 0.424 nan 8.240 nan 0.000 0.495 88 K N 0.457 120.851 120.400 -0.011 0.000 2.550 88 K HA 0.618 4.938 4.320 0.000 0.000 0.252 88 K C -2.299 174.299 176.600 -0.003 0.000 0.943 88 K CA -0.891 55.399 56.287 0.005 0.000 0.806 88 K CB 1.768 34.279 32.500 0.017 0.000 1.289 88 K HN 0.114 nan 8.250 nan 0.000 0.435 89 I N 3.760 124.330 120.570 -0.001 0.000 2.439 89 I HA 0.333 4.503 4.170 0.000 0.000 0.285 89 I C -0.843 175.298 176.117 0.041 0.000 1.021 89 I CA -0.441 60.854 61.300 -0.008 0.000 1.091 89 I CB 1.909 39.890 38.000 -0.032 0.000 1.242 89 I HN 0.309 nan 8.210 nan 0.000 0.439 90 K N 6.799 127.239 120.400 0.067 0.000 2.425 90 K HA 0.596 4.916 4.320 0.000 0.000 0.259 90 K C -0.691 175.972 176.600 0.106 0.000 0.978 90 K CA -0.769 55.576 56.287 0.098 0.000 0.883 90 K CB 1.957 34.537 32.500 0.134 0.000 1.110 90 K HN 0.464 nan 8.250 nan 0.000 0.436 91 R N 1.483 122.010 120.500 0.044 0.000 2.346 91 R HA 0.115 4.455 4.340 0.000 0.000 0.311 91 R C -0.497 175.698 176.300 -0.175 0.000 0.983 91 R CA -0.856 55.221 56.100 -0.038 0.000 0.880 91 R CB 0.891 31.190 30.300 -0.003 0.000 1.100 91 R HN 0.488 nan 8.270 nan 0.000 0.453 92 D N 1.936 122.043 120.400 -0.488 0.000 2.417 92 D HA -0.046 4.594 4.640 0.000 0.000 0.250 92 D C 0.856 177.038 176.300 -0.197 0.000 1.166 92 D CA 0.381 54.032 54.000 -0.582 0.000 0.881 92 D CB 1.096 41.304 40.800 -0.986 0.000 1.164 92 D HN 0.412 nan 8.370 nan 0.000 0.467 93 K N 2.528 122.873 120.400 -0.091 0.000 2.211 93 K HA -0.122 4.198 4.320 0.000 0.000 0.204 93 K C 0.884 177.490 176.600 0.010 0.000 1.047 93 K CA 1.122 57.397 56.287 -0.021 0.000 0.935 93 K CB 0.233 32.736 32.500 0.006 0.000 0.728 93 K HN 0.516 nan 8.250 nan 0.000 0.452 94 E N -0.959 119.265 120.200 0.039 0.000 2.479 94 E HA 0.044 4.394 4.350 0.000 0.000 0.193 94 E C 0.476 177.153 176.600 0.128 0.000 1.049 94 E CA 0.453 56.928 56.400 0.124 0.000 0.870 94 E CB 0.689 30.522 29.700 0.221 0.000 0.944 94 E HN 0.530 nan 8.360 nan 0.000 0.492 95 G N 1.704 110.523 108.800 0.032 0.000 2.160 95 G HA2 -0.298 3.662 3.960 0.000 0.000 0.244 95 G HA3 -0.298 3.662 3.960 0.000 0.000 0.244 95 G C 0.334 175.210 174.900 -0.040 0.000 1.022 95 G CA 0.665 45.750 45.100 -0.024 0.000 0.741 95 G HN 0.422 nan 8.290 nan 0.000 0.508 96 H N -1.515 117.608 119.070 0.087 0.000 2.648 96 H HA 0.435 4.991 4.556 0.000 0.000 0.265 96 H C 0.646 176.185 175.328 0.351 0.000 0.961 96 H CA 1.296 57.487 56.048 0.239 0.000 1.185 96 H CB 0.410 30.335 29.762 0.271 0.000 1.449 96 H HN 0.835 nan 8.280 nan 0.000 0.523 97 Y N -1.896 118.575 120.300 0.285 0.000 2.624 97 Y HA 0.511 5.061 4.550 0.000 0.000 0.334 97 Y C -1.843 174.141 175.900 0.140 0.000 1.155 97 Y CA -1.951 56.272 58.100 0.204 0.000 1.046 97 Y CB 1.285 39.856 38.460 0.185 0.000 1.316 97 Y HN -0.120 nan 8.280 nan 0.000 0.457 98 I N 3.806 124.568 120.570 0.320 0.000 2.692 98 I HA 0.526 4.696 4.170 0.000 0.000 0.293 98 I C -1.841 174.415 176.117 0.231 0.000 1.200 98 I CA -1.248 60.186 61.300 0.224 0.000 1.036 98 I CB 2.111 40.188 38.000 0.128 0.000 1.258 98 I HN 0.962 nan 8.210 nan 0.000 0.421 99 M N 8.988 128.705 119.600 0.195 0.000 2.243 99 M HA 0.573 5.053 4.480 0.000 0.000 0.324 99 M C -1.950 174.382 176.300 0.053 0.000 1.031 99 M CA -0.667 54.704 55.300 0.118 0.000 0.949 99 M CB 1.653 34.320 32.600 0.112 0.000 1.615 99 M HN 0.488 nan 8.290 nan 0.000 0.430 100 V N 5.089 125.011 119.914 0.013 0.000 2.540 100 V HA 0.662 4.782 4.120 0.000 0.000 0.302 100 V C -1.382 174.782 176.094 0.117 0.000 1.035 100 V CA -0.436 61.853 62.300 -0.018 0.000 0.873 100 V CB 2.020 33.703 31.823 -0.233 0.000 0.992 100 V HN 0.976 nan 8.190 nan 0.000 0.428 101 K N 4.530 125.028 120.400 0.163 0.000 2.259 101 K HA 0.930 5.250 4.320 0.000 0.000 0.252 101 K C -0.003 176.697 176.600 0.166 0.000 0.936 101 K CA -0.148 56.259 56.287 0.200 0.000 0.810 101 K CB 2.195 34.747 32.500 0.087 0.000 1.143 101 K HN 1.211 nan 8.250 nan 0.000 0.427 102 G N 0.152 108.988 108.800 0.060 0.000 2.393 102 G HA2 0.337 4.297 3.960 0.000 0.000 0.264 102 G HA3 0.337 4.297 3.960 0.000 0.000 0.264 102 G C -1.617 173.033 174.900 -0.417 0.000 1.221 102 G CA -0.596 44.225 45.100 -0.465 0.000 0.912 102 G HN 0.596 nan 8.290 nan 0.000 0.483 103 S N -1.102 114.215 115.700 -0.638 0.000 2.541 103 S HA 0.784 5.254 4.470 0.000 0.000 0.271 103 S C -1.129 173.333 174.600 -0.230 0.000 1.133 103 S CA -0.759 57.273 58.200 -0.279 0.000 0.876 103 S CB 1.819 64.905 63.200 -0.189 0.000 1.105 103 S HN 0.887 nan 8.310 nan 0.000 0.470 104 I N 2.065 122.632 120.570 -0.005 0.000 2.418 104 I HA 0.427 4.597 4.170 0.000 0.000 0.287 104 I C -0.051 176.075 176.117 0.015 0.000 1.008 104 I CA -0.573 60.758 61.300 0.052 0.000 1.104 104 I CB 1.613 39.708 38.000 0.159 0.000 1.264 104 I HN 0.882 nan 8.210 nan 0.000 0.438 105 Q N 5.013 124.812 119.800 -0.002 0.000 2.493 105 Q HA -0.243 4.097 4.340 0.000 0.000 0.278 105 Q C 0.254 176.241 176.000 -0.021 0.000 1.198 105 Q CA 0.544 56.345 55.803 -0.004 0.000 0.880 105 Q CB -1.539 27.207 28.738 0.014 0.000 1.260 105 Q HN 0.936 nan 8.270 nan 0.000 0.470 106 Q N -2.373 117.403 119.800 -0.041 0.000 2.284 106 Q HA -0.243 4.097 4.340 0.000 0.000 0.205 106 Q C -0.635 175.323 176.000 -0.070 0.000 0.682 106 Q CA 2.130 57.901 55.803 -0.054 0.000 1.401 106 Q CB -0.814 27.901 28.738 -0.039 0.000 1.643 106 Q HN 0.660 nan 8.270 nan 0.000 0.717 107 E N 1.153 121.315 120.200 -0.064 0.000 2.174 107 E HA 0.244 4.594 4.350 0.000 0.000 0.282 107 E C -0.537 175.988 176.600 -0.125 0.000 0.992 107 E CA -0.314 56.028 56.400 -0.096 0.000 0.803 107 E CB 0.875 30.546 29.700 -0.050 0.000 1.090 107 E HN 0.137 nan 8.360 nan 0.000 0.396 108 E N 2.127 122.171 120.200 -0.259 0.000 2.366 108 E HA 0.344 4.694 4.350 0.000 0.000 0.266 108 E C -0.783 175.742 176.600 -0.125 0.000 1.051 108 E CA -0.367 55.894 56.400 -0.232 0.000 0.884 108 E CB 0.996 30.497 29.700 -0.331 0.000 1.006 108 E HN 0.116 nan 8.360 nan 0.000 0.417 109 L N 1.460 122.726 121.223 0.071 0.000 2.526 109 L HA 0.316 4.656 4.340 0.000 0.000 0.263 109 L C -1.315 175.693 176.870 0.230 0.000 0.943 109 L CA -0.099 54.848 54.840 0.179 0.000 0.859 109 L CB 2.568 44.765 42.059 0.230 0.000 1.313 109 L HN 0.403 nan 8.230 nan 0.000 0.406 110 T N 6.033 120.694 114.554 0.179 0.000 2.786 110 T HA 0.657 5.007 4.350 0.000 0.000 0.283 110 T C -0.411 174.350 174.700 0.100 0.000 0.992 110 T CA -0.056 62.129 62.100 0.142 0.000 0.954 110 T CB 0.662 69.601 68.868 0.118 0.000 0.934 110 T HN 0.398 nan 8.240 nan 0.000 0.440 111 I N 4.027 124.637 120.570 0.067 0.000 2.389 111 I HA 0.429 4.599 4.170 0.000 0.000 0.288 111 I C -0.960 175.191 176.117 0.058 0.000 0.999 111 I CA -0.971 60.353 61.300 0.040 0.000 1.129 111 I CB 1.719 39.702 38.000 -0.029 0.000 1.288 111 I HN 0.307 nan 8.210 nan 0.000 0.444 112 L N 7.647 128.918 121.223 0.081 0.000 2.298 112 L HA 0.506 4.846 4.340 0.000 0.000 0.284 112 L C -0.606 176.348 176.870 0.141 0.000 1.013 112 L CA -0.150 54.750 54.840 0.101 0.000 0.824 112 L CB 1.153 43.249 42.059 0.062 0.000 1.221 112 L HN 0.474 nan 8.230 nan 0.000 0.418 113 N N 5.744 124.544 118.700 0.167 0.000 2.437 113 N HA 0.418 5.158 4.740 0.000 0.000 0.259 113 N C -1.357 174.309 175.510 0.259 0.000 0.983 113 N CA -0.208 52.957 53.050 0.192 0.000 0.937 113 N CB 0.999 39.578 38.487 0.153 0.000 1.122 113 N HN 0.756 nan 8.380 nan 0.000 0.499 114 I N 3.301 124.046 120.570 0.292 0.000 2.545 114 I HA 0.398 4.568 4.170 0.000 0.000 0.292 114 I C -1.715 174.628 176.117 0.377 0.000 1.040 114 I CA -1.044 60.461 61.300 0.342 0.000 1.068 114 I CB 1.370 39.516 38.000 0.242 0.000 1.251 114 I HN 0.518 nan 8.210 nan 0.000 0.424 115 Y N 7.905 128.351 120.300 0.244 0.000 2.555 115 Y HA 0.744 5.294 4.550 0.000 0.000 0.326 115 Y C -0.433 175.575 175.900 0.181 0.000 0.984 115 Y CA -1.034 57.158 58.100 0.154 0.000 1.298 115 Y CB 0.905 39.387 38.460 0.036 0.000 1.094 115 Y HN 0.614 nan 8.280 nan 0.000 0.500 116 A N 8.503 131.102 122.820 -0.369 0.000 2.340 116 A HA 0.618 4.938 4.320 0.000 0.000 0.268 116 A C -2.480 174.573 177.584 -0.885 0.000 1.100 116 A CA -1.611 50.071 52.037 -0.591 0.000 0.803 116 A CB -0.142 18.741 19.000 -0.195 0.000 1.043 116 A HN 0.595 nan 8.150 nan 0.000 0.488 117 P HA 0.077 nan 4.420 nan 0.000 0.272 117 P C -0.076 177.026 177.300 -0.331 0.000 1.230 117 P CA -0.119 62.636 63.100 -0.576 0.000 0.788 117 P CB 0.498 31.861 31.700 -0.562 0.000 0.949 118 N N -0.931 117.664 118.700 -0.174 0.000 2.166 118 N HA -0.068 4.672 4.740 0.000 0.000 0.186 118 N C 0.263 175.725 175.510 -0.081 0.000 1.019 118 N CA 1.112 54.108 53.050 -0.090 0.000 0.856 118 N CB -0.266 38.203 38.487 -0.030 0.000 0.993 118 N HN 0.429 nan 8.380 nan 0.000 0.426 119 T N -0.534 113.965 114.554 -0.092 0.000 2.799 119 T HA 0.440 4.790 4.350 0.000 0.000 0.286 119 T C 0.833 175.486 174.700 -0.078 0.000 0.973 119 T CA -0.044 62.017 62.100 -0.065 0.000 1.035 119 T CB 1.493 70.330 68.868 -0.051 0.000 0.932 119 T HN 0.374 nan 8.240 nan 0.000 0.469 120 G N 1.850 110.625 108.800 -0.041 0.000 2.198 120 G HA2 -0.205 3.755 3.960 0.000 0.000 0.260 120 G HA3 -0.205 3.755 3.960 0.000 0.000 0.260 120 G C 1.022 175.918 174.900 -0.006 0.000 1.025 120 G CA 0.370 45.459 45.100 -0.018 0.000 0.769 120 G HN 1.006 nan 8.290 nan 0.000 0.507 121 A N 0.586 123.388 122.820 -0.030 0.000 1.877 121 A HA 0.169 4.489 4.320 0.000 0.000 0.216 121 A C 0.870 178.477 177.584 0.039 0.000 1.186 121 A CA 2.324 54.347 52.037 -0.023 0.000 0.620 121 A CB -0.813 18.166 19.000 -0.036 0.000 0.822 121 A HN 0.464 nan 8.150 nan 0.000 0.443 122 P HA -0.152 nan 4.420 nan 0.000 0.217 122 P C 1.592 178.890 177.300 -0.004 0.000 1.150 122 P CA 1.425 64.529 63.100 0.007 0.000 0.832 122 P CB -0.180 31.527 31.700 0.012 0.000 0.787 123 R N -1.172 119.336 120.500 0.014 0.000 2.092 123 R HA -0.115 4.225 4.340 0.000 0.000 0.231 123 R C 2.244 178.543 176.300 -0.002 0.000 1.119 123 R CA 0.993 57.092 56.100 -0.001 0.000 0.970 123 R CB -0.925 29.379 30.300 0.006 0.000 0.864 123 R HN 0.030 nan 8.270 nan 0.000 0.440 124 F N 1.089 120.971 119.950 -0.113 0.000 2.069 124 F HA -0.185 4.342 4.527 0.000 0.000 0.298 124 F C 1.802 177.504 175.800 -0.162 0.000 1.113 124 F CA 1.750 59.669 58.000 -0.134 0.000 1.214 124 F CB -0.181 38.724 39.000 -0.158 0.000 0.978 124 F HN -0.033 nan 8.300 nan 0.000 0.474 125 I N 0.381 120.933 120.570 -0.030 0.000 2.226 125 I HA -0.323 3.847 4.170 0.000 0.000 0.245 125 I C 2.509 178.462 176.117 -0.273 0.000 1.100 125 I CA 1.722 62.890 61.300 -0.220 0.000 1.374 125 I CB -0.628 37.195 38.000 -0.294 0.000 1.057 125 I HN 0.125 nan 8.210 nan 0.000 0.413 126 K N 0.667 120.954 120.400 -0.189 0.000 2.103 126 K HA -0.296 4.024 4.320 0.000 0.000 0.207 126 K C 2.239 178.720 176.600 -0.197 0.000 1.048 126 K CA 1.740 57.930 56.287 -0.162 0.000 0.930 126 K CB -0.038 32.401 32.500 -0.102 0.000 0.716 126 K HN 0.128 nan 8.250 nan 0.000 0.444 127 Q N 0.420 120.073 119.800 -0.244 0.000 2.119 127 Q HA -0.089 4.251 4.340 0.000 0.000 0.201 127 Q C 1.805 177.604 176.000 -0.335 0.000 0.972 127 Q CA 1.548 57.194 55.803 -0.261 0.000 0.847 127 Q CB -0.043 28.531 28.738 -0.273 0.000 0.903 127 Q HN 0.182 nan 8.270 nan 0.000 0.433 128 V N 0.535 120.155 119.914 -0.489 0.000 2.295 128 V HA -0.270 3.850 4.120 0.000 0.000 0.246 128 V C 2.293 178.155 176.094 -0.387 0.000 1.049 128 V CA 1.767 63.731 62.300 -0.559 0.000 1.024 128 V CB -0.655 30.717 31.823 -0.753 0.000 0.648 128 V HN 0.392 nan 8.190 nan 0.000 0.447 129 L N 0.000 121.042 121.223 -0.301 0.000 2.043 129 L HA -0.222 4.118 4.340 0.000 0.000 0.212 129 L C 2.720 179.493 176.870 -0.161 0.000 1.075 129 L CA 2.049 56.767 54.840 -0.204 0.000 0.752 129 L CB -0.818 41.145 42.059 -0.159 0.000 0.891 129 L HN 0.412 nan 8.230 nan 0.000 0.432 130 S N -0.316 115.289 115.700 -0.158 0.000 2.355 130 S HA -0.192 4.278 4.470 0.000 0.000 0.222 130 S C 1.628 176.160 174.600 -0.112 0.000 1.031 130 S CA 1.558 59.687 58.200 -0.118 0.000 0.993 130 S CB -0.216 62.919 63.200 -0.108 0.000 0.859 130 S HN 0.389 nan 8.310 nan 0.000 0.453 131 D N 1.250 121.565 120.400 -0.142 0.000 2.149 131 D HA -0.045 4.595 4.640 0.000 0.000 0.198 131 D C 1.307 177.548 176.300 -0.098 0.000 0.990 131 D CA 0.993 54.924 54.000 -0.115 0.000 0.839 131 D CB -0.255 40.464 40.800 -0.136 0.000 0.948 131 D HN 0.411 nan 8.370 nan 0.000 0.460 132 L N 0.780 121.923 121.223 -0.133 0.000 2.685 132 L HA 0.143 4.483 4.340 0.000 0.000 0.233 132 L C 2.005 178.831 176.870 -0.073 0.000 1.173 132 L CA -0.085 54.696 54.840 -0.099 0.000 0.961 132 L CB -0.047 41.927 42.059 -0.141 0.000 1.217 132 L HN -0.009 nan 8.230 nan 0.000 0.478 133 Q N 1.642 121.400 119.800 -0.070 0.000 2.124 133 Q HA -0.204 4.136 4.340 0.000 0.000 0.202 133 Q C 2.276 178.252 176.000 -0.040 0.000 0.977 133 Q CA 1.689 57.457 55.803 -0.058 0.000 0.850 133 Q CB 0.120 28.825 28.738 -0.056 0.000 0.901 133 Q HN 0.597 nan 8.270 nan 0.000 0.429 134 R N -0.455 120.026 120.500 -0.032 0.000 2.189 134 R HA -0.088 4.253 4.340 0.000 0.000 0.223 134 R C 0.694 176.987 176.300 -0.012 0.000 1.092 134 R CA 1.485 57.573 56.100 -0.020 0.000 0.989 134 R CB -0.040 30.251 30.300 -0.015 0.000 0.876 134 R HN 0.246 nan 8.270 nan 0.000 0.457 135 D N 1.047 121.440 120.400 -0.011 0.000 2.355 135 D HA 0.105 4.745 4.640 0.000 0.000 0.206 135 D C 0.453 176.757 176.300 0.007 0.000 1.010 135 D CA 0.334 54.337 54.000 0.004 0.000 0.875 135 D CB 0.322 41.128 40.800 0.010 0.000 0.966 135 D HN 0.186 nan 8.370 nan 0.000 0.512 136 L N 3.274 124.491 121.223 -0.011 0.000 2.356 136 L HA 0.130 4.470 4.340 0.000 0.000 0.282 136 L C 0.452 177.312 176.870 -0.016 0.000 1.132 136 L CA -0.577 54.257 54.840 -0.009 0.000 0.923 136 L CB 0.168 42.211 42.059 -0.027 0.000 1.278 136 L HN -0.065 nan 8.230 nan 0.000 0.436 137 D N 0.443 120.839 120.400 -0.007 0.000 2.530 137 D HA 0.106 4.746 4.640 0.000 0.000 0.282 137 D C 1.077 177.316 176.300 -0.101 0.000 1.204 137 D CA -0.459 53.515 54.000 -0.043 0.000 1.093 137 D CB 0.387 41.183 40.800 -0.007 0.000 1.154 137 D HN 0.221 nan 8.370 nan 0.000 0.593 138 S N -2.531 113.022 115.700 -0.245 0.000 2.650 138 S HA -0.009 4.461 4.470 0.000 0.000 0.219 138 S C 0.182 174.564 174.600 -0.363 0.000 0.960 138 S CA 0.009 58.021 58.200 -0.314 0.000 0.925 138 S CB -0.962 62.023 63.200 -0.358 0.000 0.775 138 S HN 0.521 nan 8.310 nan 0.000 0.525 139 H N 0.773 119.856 119.070 0.022 0.000 2.481 139 H HA 0.365 4.921 4.556 0.000 0.000 0.273 139 H C -0.492 174.863 175.328 0.044 0.000 1.145 139 H CA -0.347 55.721 56.048 0.033 0.000 0.964 139 H CB 0.430 30.215 29.762 0.039 0.000 1.722 139 H HN 0.190 nan 8.280 nan 0.000 0.573 140 T N 1.888 116.500 114.554 0.097 0.000 2.829 140 T HA 0.452 4.802 4.350 0.000 0.000 0.282 140 T C -0.167 174.583 174.700 0.083 0.000 0.990 140 T CA -0.559 61.592 62.100 0.084 0.000 1.028 140 T CB 1.167 70.063 68.868 0.047 0.000 0.951 140 T HN 0.208 nan 8.240 nan 0.000 0.460 141 L N 3.919 125.195 121.223 0.088 0.000 2.365 141 L HA 0.636 4.976 4.340 0.000 0.000 0.273 141 L C -0.701 176.235 176.870 0.109 0.000 1.000 141 L CA -0.892 54.005 54.840 0.095 0.000 0.819 141 L CB 1.821 43.933 42.059 0.088 0.000 1.284 141 L HN 0.506 nan 8.230 nan 0.000 0.418 142 I N 4.794 125.451 120.570 0.145 0.000 2.418 142 I HA 0.495 4.665 4.170 0.000 0.000 0.287 142 I C -0.271 176.008 176.117 0.270 0.000 1.008 142 I CA -0.396 61.023 61.300 0.199 0.000 1.104 142 I CB 1.722 39.851 38.000 0.215 0.000 1.264 142 I HN 0.602 nan 8.210 nan 0.000 0.438 143 M N 4.644 124.404 119.600 0.265 0.000 2.550 143 M HA 0.977 5.457 4.480 0.000 0.000 0.292 143 M C -0.425 176.057 176.300 0.303 0.000 1.221 143 M CA -0.397 55.050 55.300 0.245 0.000 0.873 143 M CB 2.772 35.458 32.600 0.143 0.000 1.727 143 M HN 0.675 nan 8.290 nan 0.000 0.459 144 G N 1.074 110.020 108.800 0.244 0.000 2.373 144 G HA2 0.110 4.070 3.960 0.000 0.000 0.250 144 G HA3 0.110 4.070 3.960 0.000 0.000 0.250 144 G C -2.301 172.732 174.900 0.222 0.000 1.304 144 G CA -0.395 44.853 45.100 0.246 0.000 0.948 144 G HN 0.867 nan 8.290 nan 0.000 0.474 145 D N 0.205 120.784 120.400 0.299 0.000 2.473 145 D HA 0.555 5.195 4.640 0.000 0.000 0.226 145 D C 0.570 177.124 176.300 0.424 0.000 1.089 145 D CA -0.785 53.366 54.000 0.251 0.000 0.883 145 D CB 0.152 41.033 40.800 0.136 0.000 1.029 145 D HN 0.086 nan 8.370 nan 0.000 0.517 146 F N 2.017 122.065 119.950 0.163 0.000 2.661 146 F HA 0.086 4.613 4.527 0.000 0.000 0.298 146 F C 1.566 177.406 175.800 0.067 0.000 1.137 146 F CA -0.111 57.971 58.000 0.136 0.000 1.454 146 F CB -0.763 38.356 39.000 0.197 0.000 1.103 146 F HN 0.443 nan 8.300 nan 0.000 0.577 147 N N 0.413 119.260 118.700 0.245 0.000 2.714 147 N HA -0.215 4.525 4.740 0.000 0.000 0.250 147 N C 0.059 175.637 175.510 0.114 0.000 1.117 147 N CA 1.348 54.458 53.050 0.100 0.000 0.719 147 N CB -1.154 37.327 38.487 -0.010 0.000 1.081 147 N HN 0.356 nan 8.380 nan 0.000 0.557 148 T N -0.974 113.708 114.554 0.213 0.000 2.889 148 T HA 0.484 4.834 4.350 0.000 0.000 0.315 148 T C -2.897 171.965 174.700 0.270 0.000 1.291 148 T CA -1.199 61.014 62.100 0.187 0.000 1.028 148 T CB 2.328 71.286 68.868 0.150 0.000 1.235 148 T HN -0.159 nan 8.240 nan 0.000 0.491 149 P HA 0.345 nan 4.420 nan 0.000 0.274 149 P C 0.282 177.659 177.300 0.128 0.000 1.246 149 P CA -0.360 62.877 63.100 0.228 0.000 0.795 149 P CB 0.967 32.758 31.700 0.152 0.000 1.006 150 L N -0.318 120.949 121.223 0.073 0.000 2.609 150 L HA 0.151 4.491 4.340 0.000 0.000 0.230 150 L C 1.293 178.188 176.870 0.042 0.000 1.087 150 L CA 0.416 55.252 54.840 -0.005 0.000 0.874 150 L CB 0.108 42.089 42.059 -0.130 0.000 1.114 150 L HN 0.500 nan 8.230 nan 0.000 0.488 151 S N -2.387 113.359 115.700 0.077 0.000 2.685 151 S HA 0.221 4.691 4.470 0.000 0.000 0.282 151 S C 0.848 175.495 174.600 0.077 0.000 1.159 151 S CA 0.134 58.375 58.200 0.069 0.000 0.833 151 S CB 1.291 64.534 63.200 0.071 0.000 1.151 151 S HN 0.153 nan 8.310 nan 0.000 0.485 152 T N -0.177 114.415 114.554 0.063 0.000 2.803 152 T HA -0.062 4.288 4.350 0.000 0.000 0.269 152 T C 1.712 176.457 174.700 0.075 0.000 1.052 152 T CA 1.352 63.489 62.100 0.062 0.000 1.136 152 T CB -0.855 68.041 68.868 0.048 0.000 0.864 152 T HN 0.525 nan 8.240 nan 0.000 0.467 153 L N 0.917 122.190 121.223 0.083 0.000 2.465 153 L HA 0.016 4.356 4.340 0.000 0.000 0.224 153 L C 1.703 178.640 176.870 0.111 0.000 1.145 153 L CA 0.820 55.716 54.840 0.093 0.000 0.834 153 L CB -0.399 41.718 42.059 0.096 0.000 0.944 153 L HN 0.226 nan 8.230 nan 0.000 0.451 154 D N 0.365 120.838 120.400 0.122 0.000 2.363 154 D HA 0.039 4.679 4.640 0.000 0.000 0.226 154 D C 0.516 176.896 176.300 0.134 0.000 1.020 154 D CA 0.627 54.709 54.000 0.137 0.000 0.892 154 D CB 0.200 41.107 40.800 0.179 0.000 0.900 154 D HN 0.247 nan 8.370 nan 0.000 0.531 155 R N -0.608 119.964 120.500 0.119 0.000 2.621 155 R HA 0.161 4.501 4.340 0.000 0.000 0.284 155 R C 1.141 177.508 176.300 0.111 0.000 0.998 155 R CA -0.255 55.915 56.100 0.116 0.000 0.895 155 R CB 1.785 32.139 30.300 0.091 0.000 1.195 155 R HN -0.105 nan 8.270 nan 0.000 0.450 156 S N -0.136 115.643 115.700 0.132 0.000 2.419 156 S HA -0.185 4.285 4.470 0.000 0.000 0.233 156 S C 1.726 176.386 174.600 0.100 0.000 1.016 156 S CA 1.819 60.097 58.200 0.130 0.000 0.974 156 S CB -0.396 62.926 63.200 0.204 0.000 0.786 156 S HN 0.817 nan 8.310 nan 0.000 0.492 157 T N -0.788 113.814 114.554 0.081 0.000 2.962 157 T HA 0.080 4.430 4.350 0.000 0.000 0.270 157 T C 1.005 175.733 174.700 0.047 0.000 1.088 157 T CA 0.694 62.827 62.100 0.054 0.000 1.127 157 T CB -0.687 68.198 68.868 0.029 0.000 0.883 157 T HN 0.522 nan 8.240 nan 0.000 0.493 158 R N 0.486 121.019 120.500 0.054 0.000 3.953 158 R HA -0.173 4.167 4.340 0.000 0.000 0.340 158 R C 0.223 176.545 176.300 0.037 0.000 1.195 158 R CA 0.840 56.969 56.100 0.048 0.000 0.929 158 R CB -2.087 28.239 30.300 0.044 0.000 1.402 158 R HN 0.767 nan 8.270 nan 0.000 0.540 159 Q N 2.454 122.273 119.800 0.033 0.000 2.337 159 Q HA 0.079 4.419 4.340 0.000 0.000 0.270 159 Q C 0.109 176.125 176.000 0.026 0.000 1.002 159 Q CA -0.142 55.674 55.803 0.022 0.000 0.888 159 Q CB 0.751 29.497 28.738 0.012 0.000 1.222 159 Q HN 0.226 nan 8.270 nan 0.000 0.400 160 K N 1.649 122.061 120.400 0.020 0.000 2.380 160 K HA 0.132 4.452 4.320 0.000 0.000 0.267 160 K C -0.174 176.439 176.600 0.022 0.000 0.990 160 K CA -0.408 55.892 56.287 0.021 0.000 0.946 160 K CB 0.309 32.818 32.500 0.015 0.000 0.937 160 K HN 0.432 nan 8.250 nan 0.000 0.491 161 V N 0.049 119.978 119.914 0.025 0.000 2.881 161 V HA 0.115 4.236 4.120 0.000 0.000 0.303 161 V C -0.052 176.053 176.094 0.018 0.000 1.070 161 V CA -1.028 61.289 62.300 0.027 0.000 1.074 161 V CB 0.621 32.464 31.823 0.033 0.000 1.012 161 V HN 1.038 nan 8.190 nan 0.000 0.482 162 N N 2.766 121.476 118.700 0.018 0.000 2.347 162 N HA 0.192 4.932 4.740 0.000 0.000 0.253 162 N C 0.498 176.013 175.510 0.008 0.000 1.274 162 N CA -0.247 52.809 53.050 0.011 0.000 0.941 162 N CB 0.202 38.694 38.487 0.010 0.000 1.200 162 N HN 0.708 nan 8.380 nan 0.000 0.514 163 K N -0.778 119.625 120.400 0.005 0.000 2.063 163 K HA -0.159 4.161 4.320 0.000 0.000 0.208 163 K C 0.717 177.317 176.600 0.001 0.000 1.048 163 K CA 1.778 58.066 56.287 0.002 0.000 0.928 163 K CB -0.173 32.327 32.500 -0.000 0.000 0.713 163 K HN 0.518 nan 8.250 nan 0.000 0.442 164 D N 0.020 120.421 120.400 0.002 0.000 2.144 164 D HA -0.104 4.536 4.640 0.000 0.000 0.199 164 D C 1.843 178.145 176.300 0.002 0.000 0.984 164 D CA 1.266 55.266 54.000 -0.000 0.000 0.834 164 D CB -0.310 40.491 40.800 0.002 0.000 0.955 164 D HN 0.153 nan 8.370 nan 0.000 0.465 165 T N 0.970 115.530 114.554 0.009 0.000 2.821 165 T HA -0.128 4.222 4.350 0.000 0.000 0.267 165 T C 1.973 176.678 174.700 0.009 0.000 1.046 165 T CA 0.934 63.042 62.100 0.014 0.000 1.139 165 T CB -0.118 68.765 68.868 0.026 0.000 0.871 165 T HN 0.242 nan 8.240 nan 0.000 0.454 166 Q N 0.836 120.639 119.800 0.006 0.000 2.061 166 Q HA -0.161 4.179 4.340 0.000 0.000 0.204 166 Q C 2.397 178.397 176.000 -0.000 0.000 0.984 166 Q CA 1.491 57.295 55.803 0.002 0.000 0.846 166 Q CB -0.193 28.546 28.738 0.000 0.000 0.902 166 Q HN 0.624 nan 8.270 nan 0.000 0.421 167 E N 0.409 120.608 120.200 -0.003 0.000 2.085 167 E HA -0.217 4.133 4.350 0.000 0.000 0.194 167 E C 1.980 178.574 176.600 -0.009 0.000 0.994 167 E CA 0.924 57.321 56.400 -0.006 0.000 0.801 167 E CB -0.139 29.555 29.700 -0.011 0.000 0.743 167 E HN 0.173 nan 8.360 nan 0.000 0.453 168 L N 1.806 123.022 121.223 -0.012 0.000 2.017 168 L HA -0.180 4.160 4.340 0.000 0.000 0.208 168 L C 1.620 178.489 176.870 -0.002 0.000 1.073 168 L CA 1.782 56.611 54.840 -0.020 0.000 0.745 168 L CB -0.552 41.494 42.059 -0.021 0.000 0.894 168 L HN 0.010 nan 8.230 nan 0.000 0.432 169 N N -0.545 118.161 118.700 0.009 0.000 2.120 169 N HA -0.152 4.588 4.740 0.000 0.000 0.188 169 N C 1.913 177.446 175.510 0.039 0.000 1.024 169 N CA 1.528 54.591 53.050 0.021 0.000 0.852 169 N CB -0.411 38.081 38.487 0.008 0.000 1.003 169 N HN 0.379 nan 8.380 nan 0.000 0.424 170 S N 0.842 116.559 115.700 0.028 0.000 2.370 170 S HA -0.100 4.370 4.470 0.000 0.000 0.226 170 S C 2.089 176.730 174.600 0.068 0.000 1.033 170 S CA 1.222 59.455 58.200 0.054 0.000 1.011 170 S CB -0.320 62.898 63.200 0.030 0.000 0.852 170 S HN 0.521 nan 8.310 nan 0.000 0.457 171 A N 1.544 124.380 122.820 0.026 0.000 1.877 171 A HA -0.023 4.297 4.320 0.000 0.000 0.216 171 A C 2.125 179.715 177.584 0.010 0.000 1.186 171 A CA 1.213 53.251 52.037 0.002 0.000 0.620 171 A CB -0.844 18.137 19.000 -0.031 0.000 0.822 171 A HN 0.445 nan 8.150 nan 0.000 0.443 172 L N -1.417 119.821 121.223 0.025 0.000 2.013 172 L HA -0.290 4.050 4.340 0.000 0.000 0.212 172 L C 2.699 179.611 176.870 0.070 0.000 1.073 172 L CA 2.096 56.960 54.840 0.041 0.000 0.753 172 L CB -0.764 41.331 42.059 0.060 0.000 0.890 172 L HN 0.656 nan 8.230 nan 0.000 0.432 173 H N -0.551 118.515 119.070 -0.007 0.000 2.389 173 H HA -0.143 4.413 4.556 0.000 0.000 0.299 173 H C 2.351 177.672 175.328 -0.012 0.000 1.081 173 H CA 1.398 57.443 56.048 -0.006 0.000 1.345 173 H CB 0.145 29.904 29.762 -0.004 0.000 1.393 173 H HN 0.193 nan 8.280 nan 0.000 0.520 174 Q N -0.164 119.608 119.800 -0.047 0.000 2.170 174 Q HA -0.023 4.317 4.340 0.000 0.000 0.203 174 Q C 1.937 177.875 176.000 -0.104 0.000 0.976 174 Q CA 1.236 56.982 55.803 -0.096 0.000 0.858 174 Q CB -0.250 28.466 28.738 -0.035 0.000 0.907 174 Q HN 0.606 nan 8.270 nan 0.000 0.433 175 A N 0.379 123.155 122.820 -0.073 0.000 2.278 175 A HA 0.018 4.338 4.320 0.000 0.000 0.212 175 A C -0.013 177.530 177.584 -0.069 0.000 1.213 175 A CA 0.399 52.397 52.037 -0.064 0.000 0.840 175 A CB 0.104 19.077 19.000 -0.045 0.000 0.866 175 A HN 0.290 nan 8.150 nan 0.000 0.489 176 D N -1.310 119.030 120.400 -0.100 0.000 2.772 176 D HA -0.131 4.509 4.640 0.000 0.000 0.233 176 D C -0.474 175.808 176.300 -0.030 0.000 1.143 176 D CA 0.825 54.773 54.000 -0.087 0.000 0.700 176 D CB -1.523 39.223 40.800 -0.090 0.000 1.076 176 D HN 0.478 nan 8.370 nan 0.000 0.430 177 L N 0.207 121.431 121.223 0.001 0.000 2.334 177 L HA 0.717 5.057 4.340 0.000 0.000 0.273 177 L C 0.775 177.686 176.870 0.068 0.000 1.013 177 L CA -1.142 53.718 54.840 0.035 0.000 0.816 177 L CB 1.658 43.739 42.059 0.037 0.000 1.278 177 L HN 0.112 nan 8.230 nan 0.000 0.431 178 I N -2.478 118.136 120.570 0.072 0.000 3.074 178 I HA 0.490 4.660 4.170 0.000 0.000 0.310 178 I C -1.125 175.045 176.117 0.088 0.000 1.153 178 I CA -0.861 60.487 61.300 0.080 0.000 0.993 178 I CB 2.304 40.343 38.000 0.066 0.000 1.237 178 I HN 0.379 nan 8.210 nan 0.000 0.443 179 D N 3.414 123.867 120.400 0.089 0.000 2.352 179 D HA 0.310 4.950 4.640 0.000 0.000 0.245 179 D C 0.822 177.190 176.300 0.113 0.000 1.224 179 D CA 0.038 54.104 54.000 0.111 0.000 0.879 179 D CB 0.877 41.742 40.800 0.108 0.000 1.057 179 D HN 0.628 nan 8.370 nan 0.000 0.491 180 I N 3.479 124.119 120.570 0.116 0.000 2.252 180 I HA -0.261 3.909 4.170 0.000 0.000 0.245 180 I C 1.750 177.918 176.117 0.085 0.000 1.102 180 I CA 0.716 62.063 61.300 0.079 0.000 1.385 180 I CB -0.248 37.797 38.000 0.074 0.000 1.064 180 I HN 0.488 nan 8.210 nan 0.000 0.414 181 Y N 1.540 121.880 120.300 0.066 0.000 2.114 181 Y HA -0.334 4.216 4.550 0.000 0.000 0.284 181 Y C 2.776 178.740 175.900 0.106 0.000 1.143 181 Y CA 1.762 59.926 58.100 0.107 0.000 1.135 181 Y CB -0.092 38.437 38.460 0.115 0.000 0.980 181 Y HN -0.049 nan 8.280 nan 0.000 0.499 182 R N -0.059 120.623 120.500 0.303 0.000 2.120 182 R HA -0.111 4.229 4.340 0.000 0.000 0.234 182 R C 2.017 178.358 176.300 0.070 0.000 1.123 182 R CA 2.192 58.414 56.100 0.204 0.000 0.975 182 R CB -0.971 29.440 30.300 0.185 0.000 0.866 182 R HN 0.319 nan 8.270 nan 0.000 0.446 183 T N 0.571 115.140 114.554 0.025 0.000 2.777 183 T HA -0.071 4.279 4.350 0.000 0.000 0.266 183 T C 1.356 175.985 174.700 -0.119 0.000 1.040 183 T CA 1.216 63.300 62.100 -0.028 0.000 1.141 183 T CB -0.128 68.732 68.868 -0.014 0.000 0.868 183 T HN 0.052 nan 8.240 nan 0.000 0.444 184 L N 0.270 121.347 121.223 -0.243 0.000 2.240 184 L HA 0.052 4.392 4.340 0.000 0.000 0.211 184 L C 0.832 177.280 176.870 -0.704 0.000 1.106 184 L CA 1.361 55.903 54.840 -0.498 0.000 0.793 184 L CB -0.260 41.387 42.059 -0.687 0.000 0.927 184 L HN 0.361 nan 8.230 nan 0.000 0.446 185 H N -1.240 117.743 119.070 -0.146 0.000 2.379 185 H HA 0.269 4.825 4.556 0.000 0.000 0.229 185 H C -1.691 173.639 175.328 0.005 0.000 1.423 185 H CA -1.625 54.363 56.048 -0.099 0.000 1.375 185 H CB 0.452 30.098 29.762 -0.195 0.000 1.592 185 H HN 0.072 nan 8.280 nan 0.000 0.507 186 P HA -0.120 nan 4.420 nan 0.000 0.219 186 P C 1.017 178.371 177.300 0.091 0.000 1.146 186 P CA 0.953 64.097 63.100 0.073 0.000 0.808 186 P CB 0.612 32.333 31.700 0.035 0.000 0.779 187 K N -0.661 119.795 120.400 0.093 0.000 2.372 187 K HA 0.154 4.474 4.320 0.000 0.000 0.200 187 K C 0.656 177.313 176.600 0.094 0.000 1.022 187 K CA -0.169 56.166 56.287 0.081 0.000 1.125 187 K CB -0.507 32.029 32.500 0.060 0.000 0.855 187 K HN -0.034 nan 8.250 nan 0.000 0.524 188 S N 1.090 116.871 115.700 0.134 0.000 2.546 188 S HA 0.010 4.480 4.470 0.000 0.000 0.290 188 S C 0.571 175.243 174.600 0.119 0.000 1.290 188 S CA 0.196 58.480 58.200 0.140 0.000 1.069 188 S CB 0.176 63.526 63.200 0.251 0.000 0.846 188 S HN 0.423 nan 8.310 nan 0.000 0.495 189 T N 1.744 116.350 114.554 0.087 0.000 3.374 189 T HA 0.401 4.751 4.350 0.000 0.000 0.267 189 T C -0.126 174.624 174.700 0.084 0.000 0.996 189 T CA -0.697 61.455 62.100 0.086 0.000 0.977 189 T CB -0.188 68.721 68.868 0.068 0.000 1.149 189 T HN 0.654 nan 8.240 nan 0.000 0.517 190 E N 1.392 121.628 120.200 0.060 0.000 2.312 190 E HA 0.570 4.920 4.350 0.000 0.000 0.259 190 E C -0.765 175.865 176.600 0.050 0.000 1.122 190 E CA -1.026 55.365 56.400 -0.014 0.000 0.922 190 E CB 0.806 30.458 29.700 -0.079 0.000 1.109 190 E HN 0.658 nan 8.360 nan 0.000 0.442 191 Y N -2.930 117.346 120.300 -0.041 0.000 2.615 191 Y HA 0.496 5.046 4.550 0.000 0.000 0.341 191 Y C 0.299 176.191 175.900 -0.013 0.000 1.089 191 Y CA -0.864 57.236 58.100 -0.001 0.000 1.049 191 Y CB 1.146 39.664 38.460 0.097 0.000 1.296 191 Y HN 0.433 nan 8.280 nan 0.000 0.470 192 T N -2.132 112.548 114.554 0.210 0.000 3.043 192 T HA 0.371 4.721 4.350 0.000 0.000 0.272 192 T C -0.731 174.146 174.700 0.295 0.000 0.990 192 T CA 0.051 62.239 62.100 0.146 0.000 0.897 192 T CB -0.090 68.809 68.868 0.050 0.000 1.111 192 T HN 0.577 nan 8.240 nan 0.000 0.529 193 F N 1.308 121.389 119.950 0.218 0.000 2.615 193 F HA 0.665 5.192 4.527 0.000 0.000 0.312 193 F C -2.321 173.538 175.800 0.097 0.000 1.119 193 F CA -2.415 55.591 58.000 0.010 0.000 0.979 193 F CB 1.872 40.739 39.000 -0.222 0.000 1.266 193 F HN 0.079 nan 8.300 nan 0.000 0.444 194 F N 4.727 124.113 119.950 -0.941 0.000 2.467 194 F HA 0.590 5.117 4.527 0.000 0.000 0.336 194 F C -0.733 174.427 175.800 -1.066 0.000 1.123 194 F CA -0.668 56.797 58.000 -0.893 0.000 0.964 194 F CB 1.632 40.223 39.000 -0.681 0.000 1.136 194 F HN 0.370 nan 8.300 nan 0.000 0.447 195 S N 5.497 120.384 115.700 -1.355 0.000 2.434 195 S HA 0.565 5.035 4.470 0.000 0.000 0.318 195 S C 0.829 174.609 174.600 -1.367 0.000 1.062 195 S CA -0.032 57.583 58.200 -0.975 0.000 1.116 195 S CB 0.580 63.573 63.200 -0.346 0.000 0.977 195 S HN 0.968 nan 8.310 nan 0.000 0.480 196 A N 7.107 129.241 122.820 -1.143 0.000 1.969 196 A HA 0.146 4.466 4.320 0.000 0.000 0.218 196 A C -0.363 176.969 177.584 -0.419 0.000 1.169 196 A CA 0.913 52.487 52.037 -0.772 0.000 0.635 196 A CB -1.649 17.183 19.000 -0.280 0.000 0.810 196 A HN 0.704 nan 8.150 nan 0.000 0.445 197 P HA -0.147 nan 4.420 nan 0.000 0.216 197 P C 0.733 177.711 177.300 -0.537 0.000 1.150 197 P CA 1.301 64.132 63.100 -0.448 0.000 0.843 197 P CB -0.085 31.289 31.700 -0.544 0.000 0.787 198 H N -4.469 114.499 119.070 -0.171 0.000 2.755 198 H HA 0.143 4.699 4.556 0.000 0.000 0.273 198 H C 0.001 175.298 175.328 -0.050 0.000 1.055 198 H CA -0.143 55.846 56.048 -0.099 0.000 1.191 198 H CB -0.658 29.049 29.762 -0.092 0.000 1.536 198 H HN 0.229 nan 8.280 nan 0.000 0.529 199 H N 1.556 120.497 119.070 -0.215 0.000 2.604 199 H HA -0.172 4.384 4.556 0.000 0.000 0.321 199 H C -0.255 174.982 175.328 -0.151 0.000 1.132 199 H CA 0.901 56.870 56.048 -0.132 0.000 1.129 199 H CB -1.020 28.784 29.762 0.069 0.000 1.526 199 H HN 0.499 nan 8.280 nan 0.000 0.415 200 T N -1.716 112.590 114.554 -0.414 0.000 2.930 200 T HA 0.676 5.026 4.350 0.000 0.000 0.290 200 T C -0.618 173.758 174.700 -0.541 0.000 1.052 200 T CA -0.887 61.041 62.100 -0.286 0.000 1.017 200 T CB 2.029 70.859 68.868 -0.064 0.000 1.137 200 T HN 0.215 nan 8.240 nan 0.000 0.511 201 Y N 0.390 120.625 120.300 -0.107 0.000 2.462 201 Y HA 0.670 5.220 4.550 0.000 0.000 0.346 201 Y C 0.400 176.276 175.900 -0.040 0.000 0.976 201 Y CA -0.670 57.303 58.100 -0.212 0.000 1.044 201 Y CB 2.587 40.714 38.460 -0.555 0.000 1.230 201 Y HN 1.107 nan 8.280 nan 0.000 0.455 202 S N 1.340 117.164 115.700 0.207 0.000 2.579 202 S HA 0.547 5.017 4.470 0.000 0.000 0.272 202 S C -1.486 173.258 174.600 0.240 0.000 1.141 202 S CA -1.331 57.001 58.200 0.219 0.000 0.843 202 S CB 2.090 65.400 63.200 0.183 0.000 1.122 202 S HN 0.612 nan 8.310 nan 0.000 0.468 203 K N 1.933 122.419 120.400 0.143 0.000 2.300 203 K HA 0.465 4.785 4.320 0.000 0.000 0.264 203 K C 0.446 177.008 176.600 -0.065 0.000 1.083 203 K CA -0.640 55.645 56.287 -0.004 0.000 0.958 203 K CB -0.041 32.409 32.500 -0.083 0.000 1.318 203 K HN 0.773 nan 8.250 nan 0.000 0.448 204 I N -0.616 119.927 120.570 -0.045 0.000 4.082 204 I HA 0.275 4.446 4.170 0.000 0.000 0.337 204 I C -0.495 175.559 176.117 -0.105 0.000 1.352 204 I CA -0.451 60.866 61.300 0.028 0.000 1.097 204 I CB 0.462 38.520 38.000 0.096 0.000 1.048 204 I HN 0.216 nan 8.210 nan 0.000 0.393 205 D N 2.231 122.445 120.400 -0.310 0.000 2.168 205 D HA 0.443 5.083 4.640 0.000 0.000 0.246 205 D C -0.558 175.295 176.300 -0.744 0.000 1.050 205 D CA 0.012 53.818 54.000 -0.324 0.000 0.857 205 D CB 1.375 42.107 40.800 -0.112 0.000 1.169 205 D HN 0.256 nan 8.370 nan 0.000 0.453 206 H N 0.740 119.549 119.070 -0.434 0.000 2.928 206 H HA 0.486 5.042 4.556 0.000 0.000 0.371 206 H C -0.456 174.695 175.328 -0.294 0.000 1.186 206 H CA -0.596 55.148 56.048 -0.506 0.000 1.134 206 H CB 2.263 31.413 29.762 -1.019 0.000 1.824 206 H HN 0.222 nan 8.280 nan 0.000 0.554 207 I N 2.380 122.960 120.570 0.016 0.000 2.439 207 I HA 0.249 4.419 4.170 0.000 0.000 0.285 207 I C -0.421 175.775 176.117 0.131 0.000 1.021 207 I CA -0.683 60.672 61.300 0.092 0.000 1.091 207 I CB 1.831 39.907 38.000 0.127 0.000 1.242 207 I HN 0.021 nan 8.210 nan 0.000 0.439 208 V N 4.852 124.862 119.914 0.160 0.000 2.715 208 V HA 0.937 5.057 4.120 0.000 0.000 0.310 208 V C 0.323 176.499 176.094 0.136 0.000 1.054 208 V CA -0.283 62.117 62.300 0.168 0.000 0.928 208 V CB 2.003 33.979 31.823 0.256 0.000 1.007 208 V HN 0.930 nan 8.190 nan 0.000 0.437 209 G N 1.463 110.324 108.800 0.102 0.000 2.608 209 G HA2 0.491 4.451 3.960 0.000 0.000 0.291 209 G HA3 0.491 4.451 3.960 0.000 0.000 0.291 209 G C -0.960 173.971 174.900 0.052 0.000 1.425 209 G CA -0.578 44.568 45.100 0.077 0.000 0.787 209 G HN 0.568 nan 8.290 nan 0.000 0.484 210 S N 0.025 115.746 115.700 0.035 0.000 2.549 210 S HA 0.073 4.543 4.470 0.000 0.000 0.286 210 S C 1.572 176.177 174.600 0.008 0.000 1.314 210 S CA -0.166 58.038 58.200 0.006 0.000 1.062 210 S CB 1.553 64.742 63.200 -0.019 0.000 0.865 210 S HN 0.687 nan 8.310 nan 0.000 0.498 211 K N 2.570 122.970 120.400 -0.000 0.000 2.152 211 K HA -0.149 4.171 4.320 0.000 0.000 0.206 211 K C 2.016 178.612 176.600 -0.005 0.000 1.048 211 K CA 1.233 57.522 56.287 0.003 0.000 0.933 211 K CB -0.349 32.152 32.500 0.002 0.000 0.721 211 K HN 0.724 nan 8.250 nan 0.000 0.447 212 A N 0.963 123.770 122.820 -0.020 0.000 2.070 212 A HA -0.085 4.235 4.320 0.000 0.000 0.220 212 A C 1.846 179.433 177.584 0.006 0.000 1.159 212 A CA 1.030 53.055 52.037 -0.020 0.000 0.656 212 A CB -0.333 18.633 19.000 -0.056 0.000 0.800 212 A HN 0.335 nan 8.150 nan 0.000 0.453 213 L N -0.904 120.329 121.223 0.017 0.000 2.591 213 L HA 0.029 4.369 4.340 0.000 0.000 0.228 213 L C 2.120 178.998 176.870 0.014 0.000 1.133 213 L CA -0.223 54.637 54.840 0.032 0.000 0.880 213 L CB -0.270 41.819 42.059 0.050 0.000 1.033 213 L HN 0.327 nan 8.230 nan 0.000 0.450 214 L N 0.740 121.966 121.223 0.005 0.000 1.997 214 L HA -0.296 4.044 4.340 0.000 0.000 0.216 214 L C 2.793 179.651 176.870 -0.019 0.000 1.074 214 L CA 2.472 57.307 54.840 -0.007 0.000 0.763 214 L CB -0.691 41.363 42.059 -0.008 0.000 0.890 214 L HN 0.431 nan 8.230 nan 0.000 0.434 215 S N -1.830 113.861 115.700 -0.015 0.000 2.469 215 S HA -0.184 4.286 4.470 0.000 0.000 0.238 215 S C 1.793 176.374 174.600 -0.031 0.000 0.998 215 S CA 1.055 59.242 58.200 -0.021 0.000 0.957 215 S CB -0.560 62.633 63.200 -0.012 0.000 0.764 215 S HN 0.559 nan 8.310 nan 0.000 0.514 216 K N -0.039 120.344 120.400 -0.028 0.000 2.426 216 K HA 0.212 4.532 4.320 0.000 0.000 0.193 216 K C -0.287 176.269 176.600 -0.074 0.000 1.028 216 K CA -0.043 56.215 56.287 -0.048 0.000 1.047 216 K CB 0.015 32.504 32.500 -0.019 0.000 0.821 216 K HN 0.342 nan 8.250 nan 0.000 0.513 217 C N 2.280 121.546 119.300 -0.056 0.000 2.252 217 C HA 0.166 4.626 4.460 0.000 0.000 0.342 217 C C 1.648 176.590 174.990 -0.081 0.000 1.110 217 C CA -0.711 58.272 59.018 -0.058 0.000 1.581 217 C CB -0.363 27.354 27.740 -0.040 0.000 2.087 217 C HN 0.378 nan 8.230 nan 0.000 0.500 218 K N 2.310 122.649 120.400 -0.101 0.000 2.007 218 K HA 0.074 4.394 4.320 0.000 0.000 0.206 218 K C 0.618 177.186 176.600 -0.053 0.000 1.047 218 K CA 1.450 57.682 56.287 -0.093 0.000 0.937 218 K CB 0.231 32.648 32.500 -0.138 0.000 0.718 218 K HN 0.687 nan 8.250 nan 0.000 0.438 219 R N -1.395 119.086 120.500 -0.030 0.000 2.643 219 R HA 0.293 4.633 4.340 0.000 0.000 0.269 219 R C -1.522 174.795 176.300 0.027 0.000 1.037 219 R CA -0.612 55.490 56.100 0.003 0.000 0.894 219 R CB 2.181 32.498 30.300 0.029 0.000 1.238 219 R HN 0.050 nan 8.270 nan 0.000 0.459 220 T N 1.181 115.773 114.554 0.063 0.000 2.956 220 T HA 0.410 4.760 4.350 0.000 0.000 0.312 220 T C -1.867 172.931 174.700 0.162 0.000 1.151 220 T CA -0.611 61.554 62.100 0.108 0.000 1.024 220 T CB 1.308 70.222 68.868 0.075 0.000 1.140 220 T HN 0.744 nan 8.240 nan 0.000 0.473 221 E N 3.636 123.983 120.200 0.245 0.000 2.412 221 E HA 0.580 4.930 4.350 0.000 0.000 0.279 221 E C -1.386 175.337 176.600 0.206 0.000 0.984 221 E CA -1.079 55.450 56.400 0.216 0.000 0.788 221 E CB 1.606 31.353 29.700 0.079 0.000 1.277 221 E HN 0.501 nan 8.360 nan 0.000 0.455 222 I N 1.730 122.368 120.570 0.113 0.000 2.392 222 I HA 0.373 4.543 4.170 0.000 0.000 0.295 222 I C -0.443 175.671 176.117 -0.004 0.000 0.985 222 I CA -0.942 60.357 61.300 -0.001 0.000 1.221 222 I CB 1.236 39.167 38.000 -0.116 0.000 1.366 222 I HN 0.417 nan 8.210 nan 0.000 0.467 223 I N 5.160 125.744 120.570 0.022 0.000 2.411 223 I HA 0.200 4.370 4.170 0.000 0.000 0.284 223 I C 0.401 176.539 176.117 0.035 0.000 1.012 223 I CA -0.564 60.769 61.300 0.054 0.000 1.119 223 I CB 1.662 39.754 38.000 0.154 0.000 1.261 223 I HN 0.571 nan 8.210 nan 0.000 0.448 224 T N 2.929 117.464 114.554 -0.031 0.000 2.860 224 T HA 0.367 4.717 4.350 0.000 0.000 0.299 224 T C -0.181 174.472 174.700 -0.077 0.000 1.045 224 T CA -0.544 61.517 62.100 -0.065 0.000 1.071 224 T CB 0.958 69.771 68.868 -0.092 0.000 0.985 224 T HN 0.812 nan 8.240 nan 0.000 0.537 225 N N 0.477 119.099 118.700 -0.130 0.000 3.046 225 N HA 0.102 4.842 4.740 0.000 0.000 0.243 225 N C -1.143 174.280 175.510 -0.144 0.000 1.452 225 N CA -0.850 52.061 53.050 -0.232 0.000 0.882 225 N CB 0.775 39.094 38.487 -0.281 0.000 1.425 225 N HN 0.472 nan 8.380 nan 0.000 0.517 226 Y N 0.165 120.427 120.300 -0.063 0.000 2.457 226 Y HA 0.379 4.929 4.550 0.000 0.000 0.263 226 Y C 2.068 177.912 175.900 -0.094 0.000 1.164 226 Y CA -0.295 57.773 58.100 -0.054 0.000 1.274 226 Y CB -0.111 38.338 38.460 -0.018 0.000 1.097 226 Y HN 0.415 nan 8.280 nan 0.000 0.523 227 L N -1.263 119.920 121.223 -0.068 0.000 2.072 227 L HA -0.030 4.310 4.340 0.000 0.000 0.205 227 L C 1.191 177.997 176.870 -0.107 0.000 1.079 227 L CA 1.261 56.016 54.840 -0.143 0.000 0.752 227 L CB -0.070 41.768 42.059 -0.368 0.000 0.906 227 L HN 0.102 nan 8.230 nan 0.000 0.436 228 S N -1.361 114.282 115.700 -0.095 0.000 2.685 228 S HA 0.183 4.653 4.470 0.000 0.000 0.282 228 S C -0.470 174.154 174.600 0.040 0.000 1.159 228 S CA -0.449 57.726 58.200 -0.041 0.000 0.833 228 S CB 1.503 64.648 63.200 -0.092 0.000 1.151 228 S HN 0.295 nan 8.310 nan 0.000 0.485 229 D N 0.093 120.568 120.400 0.125 0.000 2.328 229 D HA 0.156 4.796 4.640 0.000 0.000 0.226 229 D C -0.008 176.403 176.300 0.185 0.000 1.066 229 D CA 0.448 54.536 54.000 0.146 0.000 0.861 229 D CB -0.470 40.441 40.800 0.185 0.000 0.912 229 D HN 0.486 nan 8.370 nan 0.000 0.521 230 H N -0.689 118.453 119.070 0.121 0.000 2.622 230 H HA 0.529 5.085 4.556 0.000 0.000 0.363 230 H C -0.353 174.984 175.328 0.015 0.000 1.151 230 H CA -0.677 55.453 56.048 0.137 0.000 1.184 230 H CB 1.884 31.697 29.762 0.086 0.000 1.643 230 H HN -0.207 nan 8.280 nan 0.000 0.531 231 S N 0.831 116.611 115.700 0.133 0.000 2.601 231 S HA 0.607 5.077 4.470 0.000 0.000 0.271 231 S C 0.101 174.720 174.600 0.032 0.000 1.305 231 S CA -0.545 57.674 58.200 0.031 0.000 1.022 231 S CB 0.941 64.122 63.200 -0.031 0.000 0.940 231 S HN 0.757 nan 8.310 nan 0.000 0.525 232 A N 1.984 124.823 122.820 0.032 0.000 2.271 232 A HA 0.754 5.074 4.320 0.000 0.000 0.288 232 A C -0.319 177.300 177.584 0.059 0.000 1.094 232 A CA -0.563 51.522 52.037 0.080 0.000 0.828 232 A CB 0.110 19.266 19.000 0.260 0.000 1.091 232 A HN 0.760 nan 8.150 nan 0.000 0.493 233 I N 0.018 120.624 120.570 0.059 0.000 2.689 233 I HA 0.486 4.656 4.170 0.000 0.000 0.299 233 I C -0.198 175.980 176.117 0.102 0.000 1.059 233 I CA -0.631 60.705 61.300 0.060 0.000 1.055 233 I CB 2.249 40.249 38.000 -0.000 0.000 1.243 233 I HN 0.685 nan 8.210 nan 0.000 0.425 234 K N 4.997 125.468 120.400 0.119 0.000 2.378 234 K HA 0.682 5.002 4.320 0.000 0.000 0.252 234 K C -2.021 174.645 176.600 0.111 0.000 0.931 234 K CA -0.673 55.672 56.287 0.097 0.000 0.794 234 K CB 2.438 34.977 32.500 0.066 0.000 1.181 234 K HN 0.506 nan 8.250 nan 0.000 0.425 235 L N 2.953 124.230 121.223 0.091 0.000 2.362 235 L HA 0.454 4.794 4.340 0.000 0.000 0.275 235 L C -1.139 175.765 176.870 0.057 0.000 0.998 235 L CA -0.121 54.766 54.840 0.079 0.000 0.820 235 L CB 1.838 43.946 42.059 0.081 0.000 1.270 235 L HN 0.765 nan 8.230 nan 0.000 0.415 236 E N 4.377 124.601 120.200 0.040 0.000 2.134 236 E HA 0.473 4.823 4.350 0.000 0.000 0.278 236 E C -1.776 174.811 176.600 -0.021 0.000 0.959 236 E CA -0.701 55.719 56.400 0.033 0.000 0.783 236 E CB 1.364 31.093 29.700 0.048 0.000 1.095 236 E HN 0.666 nan 8.360 nan 0.000 0.399 237 L N 4.824 126.036 121.223 -0.018 0.000 2.356 237 L HA 0.461 4.801 4.340 0.000 0.000 0.277 237 L C -0.128 176.677 176.870 -0.108 0.000 0.996 237 L CA -0.356 54.452 54.840 -0.053 0.000 0.822 237 L CB 1.289 43.353 42.059 0.010 0.000 1.256 237 L HN 0.586 nan 8.230 nan 0.000 0.413 238 R N 0.000 120.373 120.500 -0.211 0.000 2.786 238 R HA 0.000 4.340 4.340 0.000 0.000 0.208 238 R CA 0.000 55.977 56.100 -0.204 0.000 0.921 238 R CB 0.000 30.175 30.300 -0.209 0.000 0.687 238 R HN 0.000 nan 8.270 nan 0.000 0.535