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 2zct_1_I DATA FIRST_RESID 5 DATA SEQUENCE IPLIGERFPE MEVTTDHGVI KLPDHYVSQG KWFVLFSHPA DFTPVXTTEF DATA SEQUENCE VSFARRYEDF QRLGVDLIGL SVDSVFSHIK WKEWIERHIG VRIPFPIIAD DATA SEQUENCE PQGTVARRLG LLXXXXATHT VRGVFIVDAR GVIRTMLYYP MELGRLVDEI DATA SEQUENCE LRIVKALKLG DSLKRAVPAD WPNNEIIGEG LIVPPPTTED QARARMESGQ DATA SEQUENCE YRSLDWWFCW DTPASRDDVE EARRYLRRAA EKPAKLLYE 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.146 176.117 0.048 0.000 1.063 5 I CA 0.000 61.344 61.300 0.074 0.000 1.566 5 I CB 0.000 38.022 38.000 0.037 0.000 1.214 6 P HA 0.345 nan 4.420 nan 0.000 0.267 6 P C -0.506 176.830 177.300 0.060 0.000 1.205 6 P CA 0.273 63.362 63.100 -0.018 0.000 0.765 6 P CB 1.373 32.986 31.700 -0.145 0.000 0.828 7 L N 3.719 124.963 121.223 0.035 0.000 2.421 7 L HA 0.300 4.641 4.340 0.000 0.000 0.263 7 L C 1.045 177.943 176.870 0.048 0.000 1.122 7 L CA -0.861 54.006 54.840 0.045 0.000 0.804 7 L CB 0.014 42.088 42.059 0.024 0.000 1.150 7 L HN 0.385 nan 8.230 nan 0.000 0.457 8 I N -0.601 119.997 120.570 0.046 0.000 2.775 8 I HA 0.313 4.483 4.170 0.000 0.000 0.290 8 I C 1.167 177.294 176.117 0.016 0.000 1.203 8 I CA 0.520 61.841 61.300 0.035 0.000 1.433 8 I CB -0.340 37.677 38.000 0.028 0.000 1.354 8 I HN 0.796 nan 8.210 nan 0.000 0.579 9 G N 3.412 112.215 108.800 0.004 0.000 2.217 9 G HA2 -0.234 3.726 3.960 0.000 0.000 0.246 9 G HA3 -0.234 3.726 3.960 0.000 0.000 0.246 9 G C 0.061 174.955 174.900 -0.009 0.000 0.990 9 G CA 0.147 45.242 45.100 -0.008 0.000 0.627 9 G HN 0.819 nan 8.290 nan 0.000 0.522 10 E N 0.371 120.570 120.200 -0.002 0.000 2.319 10 E HA 0.495 4.845 4.350 0.000 0.000 0.268 10 E C 0.591 177.189 176.600 -0.003 0.000 1.050 10 E CA -0.867 55.529 56.400 -0.007 0.000 0.878 10 E CB 1.096 30.788 29.700 -0.013 0.000 1.066 10 E HN 0.339 nan 8.360 nan 0.000 0.406 11 R N 1.736 122.235 120.500 -0.003 0.000 2.590 11 R HA 0.034 4.374 4.340 0.000 0.000 0.274 11 R C -0.582 175.742 176.300 0.041 0.000 1.061 11 R CA -0.252 55.863 56.100 0.025 0.000 1.081 11 R CB 0.306 30.620 30.300 0.024 0.000 0.984 11 R HN 0.451 nan 8.270 nan 0.000 0.448 12 F N 6.586 126.510 119.950 -0.044 0.000 2.578 12 F HA 0.171 4.698 4.527 0.001 0.000 0.376 12 F C -1.733 174.048 175.800 -0.032 0.000 1.085 12 F CA -1.608 56.363 58.000 -0.048 0.000 1.260 12 F CB 0.512 39.524 39.000 0.020 0.000 1.095 12 F HN 0.509 nan 8.300 nan 0.000 0.573 13 P HA -0.088 nan 4.420 nan 0.000 0.262 13 P C -0.962 176.282 177.300 -0.093 0.000 1.182 13 P CA 0.198 63.101 63.100 -0.328 0.000 0.761 13 P CB 0.387 31.805 31.700 -0.471 0.000 0.795 14 E N 4.005 124.199 120.200 -0.010 0.000 2.324 14 E HA 0.304 4.654 4.350 0.000 0.000 0.271 14 E C -0.357 176.258 176.600 0.025 0.000 1.028 14 E CA -0.128 56.303 56.400 0.051 0.000 0.890 14 E CB 0.123 29.841 29.700 0.030 0.000 1.004 14 E HN 0.383 nan 8.360 nan 0.000 0.431 15 M N 1.755 121.391 119.600 0.060 0.000 2.490 15 M HA 0.376 4.856 4.480 0.000 0.000 0.286 15 M C -1.293 175.022 176.300 0.025 0.000 1.185 15 M CA -0.940 54.378 55.300 0.030 0.000 0.912 15 M CB 1.753 34.368 32.600 0.026 0.000 1.744 15 M HN 0.279 nan 8.290 nan 0.000 0.494 16 E N 2.137 122.338 120.200 0.001 0.000 2.249 16 E HA 0.675 5.025 4.350 0.000 0.000 0.280 16 E C -1.287 175.299 176.600 -0.023 0.000 1.016 16 E CA -0.850 55.540 56.400 -0.017 0.000 0.830 16 E CB 1.738 31.427 29.700 -0.020 0.000 1.081 16 E HN 0.671 nan 8.360 nan 0.000 0.395 17 V N 0.745 120.632 119.914 -0.045 0.000 2.925 17 V HA 0.561 4.681 4.120 0.000 0.000 0.311 17 V C -0.471 175.581 176.094 -0.070 0.000 1.104 17 V CA -0.820 61.452 62.300 -0.047 0.000 0.954 17 V CB 1.906 33.704 31.823 -0.041 0.000 1.022 17 V HN 0.601 nan 8.190 nan 0.000 0.427 18 T N 3.541 118.058 114.554 -0.061 0.000 2.744 18 T HA 0.654 5.004 4.350 0.000 0.000 0.291 18 T C 0.276 174.931 174.700 -0.076 0.000 0.957 18 T CA 0.258 62.313 62.100 -0.075 0.000 1.002 18 T CB 0.856 69.678 68.868 -0.077 0.000 0.919 18 T HN 1.268 nan 8.240 nan 0.000 0.468 19 T N -0.929 113.572 114.554 -0.089 0.000 2.940 19 T HA 0.393 4.743 4.350 0.000 0.000 0.288 19 T C 0.681 175.347 174.700 -0.057 0.000 1.045 19 T CA -0.925 61.128 62.100 -0.079 0.000 1.018 19 T CB 1.351 70.129 68.868 -0.150 0.000 1.151 19 T HN 0.415 nan 8.240 nan 0.000 0.529 20 D N -1.240 119.143 120.400 -0.027 0.000 2.378 20 D HA -0.056 4.584 4.640 0.000 0.000 0.227 20 D C 0.990 177.384 176.300 0.157 0.000 1.012 20 D CA 0.734 54.748 54.000 0.023 0.000 0.905 20 D CB -0.683 40.153 40.800 0.060 0.000 0.895 20 D HN 0.854 nan 8.370 nan 0.000 0.532 21 H N -0.948 118.073 119.070 -0.081 0.000 2.586 21 H HA 0.436 4.992 4.556 0.000 0.000 0.273 21 H C 0.945 176.220 175.328 -0.087 0.000 0.997 21 H CA -0.273 55.725 56.048 -0.082 0.000 1.177 21 H CB 0.888 30.597 29.762 -0.088 0.000 1.471 21 H HN 0.287 nan 8.280 nan 0.000 0.538 22 G N 0.557 109.369 108.800 0.019 0.000 2.353 22 G HA2 -0.146 3.814 3.960 0.000 0.000 0.615 22 G HA3 -0.146 3.814 3.960 0.000 0.000 0.615 22 G C -1.253 173.600 174.900 -0.077 0.000 1.280 22 G CA -0.767 44.314 45.100 -0.032 0.000 1.000 22 G HN 0.043 nan 8.290 nan 0.000 0.516 23 V N 1.191 121.061 119.914 -0.075 0.000 2.498 23 V HA 0.651 4.771 4.120 0.000 0.000 0.279 23 V C 0.997 177.018 176.094 -0.121 0.000 1.048 23 V CA 0.473 62.721 62.300 -0.088 0.000 0.967 23 V CB 0.617 32.406 31.823 -0.058 0.000 0.988 23 V HN 1.080 nan 8.190 nan 0.000 0.473 24 I N 1.341 121.814 120.570 -0.163 0.000 3.095 24 I HA 0.665 4.835 4.170 0.000 0.000 0.310 24 I C -0.783 175.253 176.117 -0.136 0.000 1.196 24 I CA -1.202 59.972 61.300 -0.209 0.000 0.985 24 I CB 2.340 40.014 38.000 -0.544 0.000 1.250 24 I HN 0.480 nan 8.210 nan 0.000 0.446 25 K N 3.850 124.197 120.400 -0.088 0.000 2.213 25 K HA 0.636 4.957 4.320 0.000 0.000 0.270 25 K C -1.570 175.000 176.600 -0.051 0.000 1.002 25 K CA -0.589 55.672 56.287 -0.044 0.000 0.868 25 K CB 1.278 33.770 32.500 -0.012 0.000 1.093 25 K HN 0.683 nan 8.250 nan 0.000 0.454 26 L N 6.315 127.531 121.223 -0.011 0.000 2.334 26 L HA 0.423 4.763 4.340 0.000 0.000 0.275 26 L C -1.528 175.451 176.870 0.181 0.000 1.036 26 L CA -2.095 52.750 54.840 0.008 0.000 0.807 26 L CB 1.899 43.954 42.059 -0.008 0.000 1.231 26 L HN 0.629 nan 8.230 nan 0.000 0.438 27 P HA 0.029 nan 4.420 nan 0.000 0.255 27 P C 0.196 177.563 177.300 0.112 0.000 1.248 27 P CA 0.208 63.412 63.100 0.174 0.000 0.807 27 P CB 0.354 32.275 31.700 0.369 0.000 1.150 28 D N -0.198 120.240 120.400 0.064 0.000 2.158 28 D HA -0.225 4.415 4.640 0.000 0.000 0.197 28 D C 1.864 178.138 176.300 -0.044 0.000 0.995 28 D CA 1.355 55.368 54.000 0.022 0.000 0.846 28 D CB -1.096 39.709 40.800 0.008 0.000 0.941 28 D HN 0.343 nan 8.370 nan 0.000 0.456 29 H N -1.213 117.718 119.070 -0.231 0.000 2.352 29 H HA -0.171 4.385 4.556 0.000 0.000 0.299 29 H C 1.481 176.520 175.328 -0.481 0.000 1.097 29 H CA 1.730 57.525 56.048 -0.423 0.000 1.311 29 H CB -0.116 29.245 29.762 -0.669 0.000 1.377 29 H HN 0.305 nan 8.280 nan 0.000 0.504 30 Y N -1.600 118.666 120.300 -0.057 0.000 2.301 30 Y HA -0.049 4.501 4.550 0.000 0.000 0.295 30 Y C 2.689 178.607 175.900 0.029 0.000 1.119 30 Y CA 0.664 58.759 58.100 -0.009 0.000 1.162 30 Y CB -0.163 38.336 38.460 0.064 0.000 1.046 30 Y HN 0.011 nan 8.280 nan 0.000 0.538 31 V N -0.565 119.455 119.914 0.176 0.000 2.324 31 V HA -0.347 3.774 4.120 0.000 0.000 0.250 31 V C 2.168 178.283 176.094 0.037 0.000 1.060 31 V CA 2.315 64.675 62.300 0.099 0.000 1.042 31 V CB -0.866 31.003 31.823 0.077 0.000 0.650 31 V HN 0.350 nan 8.190 nan 0.000 0.450 32 S N -1.007 114.679 115.700 -0.023 0.000 2.442 32 S HA -0.197 4.274 4.470 0.000 0.000 0.236 32 S C 1.733 176.300 174.600 -0.055 0.000 1.007 32 S CA 1.124 59.290 58.200 -0.057 0.000 0.965 32 S CB -0.242 62.889 63.200 -0.114 0.000 0.773 32 S HN 0.712 nan 8.310 nan 0.000 0.504 33 Q N -0.358 119.416 119.800 -0.043 0.000 2.282 33 Q HA 0.268 4.608 4.340 0.000 0.000 0.206 33 Q C 1.124 177.161 176.000 0.063 0.000 0.878 33 Q CA 0.189 55.987 55.803 -0.008 0.000 0.944 33 Q CB 0.560 29.287 28.738 -0.018 0.000 1.100 33 Q HN 0.534 nan 8.270 nan 0.000 0.509 34 G N 2.039 110.887 108.800 0.080 0.000 2.198 34 G HA2 -0.309 3.651 3.960 0.000 0.000 0.260 34 G HA3 -0.309 3.651 3.960 0.000 0.000 0.260 34 G C -0.172 174.841 174.900 0.189 0.000 1.025 34 G CA 0.382 45.551 45.100 0.114 0.000 0.769 34 G HN 0.184 nan 8.290 nan 0.000 0.507 35 K N -0.948 119.591 120.400 0.231 0.000 2.138 35 K HA 0.471 4.792 4.320 0.000 0.000 0.263 35 K C 0.033 176.864 176.600 0.385 0.000 0.965 35 K CA -0.918 55.565 56.287 0.326 0.000 0.868 35 K CB 0.954 33.672 32.500 0.362 0.000 1.083 35 K HN 0.150 nan 8.250 nan 0.000 0.443 36 W N 2.945 124.306 121.300 0.102 0.000 2.129 36 W HA 0.262 4.922 4.660 0.000 0.000 0.349 36 W C 0.131 176.672 176.519 0.036 0.000 1.279 36 W CA -0.054 57.314 57.345 0.037 0.000 1.306 36 W CB 0.159 29.620 29.460 0.002 0.000 1.140 36 W HN 0.422 nan 8.180 nan 0.000 0.613 37 F N -0.953 118.989 119.950 -0.013 0.000 2.601 37 F HA 0.753 5.280 4.527 0.001 0.000 0.309 37 F C -1.412 174.283 175.800 -0.175 0.000 1.089 37 F CA -1.750 56.068 58.000 -0.303 0.000 0.940 37 F CB 0.688 39.132 39.000 -0.927 0.000 1.273 37 F HN -0.059 nan 8.300 nan 0.000 0.450 38 V N 4.042 123.923 119.914 -0.055 0.000 2.334 38 V HA 0.379 4.499 4.120 0.000 0.000 0.281 38 V C -0.418 175.658 176.094 -0.030 0.000 1.016 38 V CA -0.612 61.661 62.300 -0.045 0.000 0.832 38 V CB 1.260 33.055 31.823 -0.047 0.000 0.999 38 V HN 0.870 nan 8.190 nan 0.000 0.439 39 L N 7.262 128.516 121.223 0.052 0.000 2.264 39 L HA 0.702 5.042 4.340 0.000 0.000 0.289 39 L C -0.884 176.011 176.870 0.041 0.000 1.044 39 L CA -0.310 54.510 54.840 -0.033 0.000 0.807 39 L CB 0.657 42.818 42.059 0.170 0.000 1.192 39 L HN 0.675 nan 8.230 nan 0.000 0.425 40 F N 1.986 121.888 119.950 -0.079 0.000 2.529 40 F HA 0.754 5.281 4.527 0.000 0.000 0.320 40 F C -0.412 175.416 175.800 0.046 0.000 1.118 40 F CA -0.758 57.220 58.000 -0.037 0.000 0.915 40 F CB 1.277 40.211 39.000 -0.110 0.000 1.161 40 F HN 0.229 nan 8.300 nan 0.000 0.445 41 S N 1.876 117.613 115.700 0.061 0.000 2.578 41 S HA 0.599 5.070 4.470 0.000 0.000 0.301 41 S C -1.264 173.138 174.600 -0.329 0.000 1.091 41 S CA -0.722 57.489 58.200 0.020 0.000 1.032 41 S CB 1.158 64.409 63.200 0.085 0.000 1.064 41 S HN 0.695 nan 8.310 nan 0.000 0.508 42 H N 0.336 119.551 119.070 0.241 0.000 2.865 42 H HA 0.248 4.804 4.556 0.001 0.000 0.362 42 H C -2.362 173.071 175.328 0.176 0.000 1.114 42 H CA -1.612 54.574 56.048 0.231 0.000 1.208 42 H CB 1.878 31.816 29.762 0.293 0.000 1.727 42 H HN 0.267 nan 8.280 nan 0.000 0.534 43 P HA -0.010 nan 4.420 nan 0.000 0.220 43 P C -0.113 177.256 177.300 0.114 0.000 1.148 43 P CA 1.128 64.318 63.100 0.151 0.000 0.803 43 P CB 0.734 32.528 31.700 0.156 0.000 0.782 44 A N -1.915 120.962 122.820 0.096 0.000 2.567 44 A HA 0.421 4.741 4.320 0.000 0.000 0.291 44 A C -1.582 175.852 177.584 -0.250 0.000 1.048 44 A CA -0.707 51.324 52.037 -0.010 0.000 0.661 44 A CB 0.146 19.124 19.000 -0.036 0.000 1.288 44 A HN -0.228 nan 8.150 nan 0.000 0.424 45 D N -0.532 119.635 120.400 -0.388 0.000 2.377 45 D HA 0.595 5.235 4.640 0.000 0.000 0.245 45 D C 0.197 175.766 176.300 -1.219 0.000 1.196 45 D CA 0.346 53.608 54.000 -1.230 0.000 0.962 45 D CB -0.118 40.352 40.800 -0.549 0.000 1.127 45 D HN 0.586 nan 8.370 nan 0.000 0.471 46 F N -1.484 117.159 119.950 -2.179 0.000 3.074 46 F HA -0.236 4.291 4.527 0.000 0.000 0.287 46 F C 0.366 175.745 175.800 -0.703 0.000 0.932 46 F CA 0.466 57.753 58.000 -1.187 0.000 0.995 46 F CB -2.061 36.518 39.000 -0.702 0.000 0.966 46 F HN 0.167 nan 8.300 nan 0.000 0.721 47 T N -2.228 112.007 114.554 -0.532 0.000 2.829 47 T HA 0.519 4.869 4.350 0.000 0.000 0.280 47 T C -1.139 173.527 174.700 -0.057 0.000 0.999 47 T CA -1.678 60.300 62.100 -0.204 0.000 0.983 47 T CB 2.707 71.488 68.868 -0.145 0.000 0.968 47 T HN -0.128 nan 8.240 nan 0.000 0.446 48 P HA -0.012 nan 4.420 nan 0.000 0.215 48 P C 1.009 178.342 177.300 0.056 0.000 1.157 48 P CA 0.331 63.444 63.100 0.022 0.000 0.859 48 P CB -0.072 31.635 31.700 0.012 0.000 0.786 52 T N 1.466 116.073 114.554 0.088 0.000 2.759 52 T HA -0.081 4.269 4.350 0.000 0.000 0.269 52 T C 1.532 176.290 174.700 0.098 0.000 1.042 52 T CA 1.967 64.126 62.100 0.098 0.000 1.140 52 T CB -0.341 68.572 68.868 0.075 0.000 0.864 52 T HN 0.487 nan 8.240 nan 0.000 0.455 53 E N 0.137 120.403 120.200 0.111 0.000 2.072 53 E HA 0.005 4.355 4.350 0.000 0.000 0.191 53 E C 1.937 178.776 176.600 0.398 0.000 0.985 53 E CA 0.913 57.411 56.400 0.164 0.000 0.801 53 E CB -0.250 29.612 29.700 0.271 0.000 0.750 53 E HN 0.416 nan 8.360 nan 0.000 0.452 54 F N 0.673 120.728 119.950 0.175 0.000 2.126 54 F HA -0.200 4.327 4.527 0.000 0.000 0.299 54 F C 2.311 178.256 175.800 0.241 0.000 1.096 54 F CA 0.685 58.847 58.000 0.270 0.000 1.255 54 F CB -1.006 37.978 39.000 -0.027 0.000 0.997 54 F HN -0.107 nan 8.300 nan 0.000 0.479 55 V N -1.153 118.956 119.914 0.324 0.000 2.343 55 V HA -0.275 3.846 4.120 0.000 0.000 0.247 55 V C 2.580 178.776 176.094 0.170 0.000 1.051 55 V CA 1.935 64.357 62.300 0.203 0.000 1.036 55 V CB -0.996 30.922 31.823 0.158 0.000 0.654 55 V HN 0.395 nan 8.190 nan 0.000 0.451 56 S N -0.642 115.124 115.700 0.111 0.000 2.356 56 S HA -0.183 4.287 4.470 0.000 0.000 0.223 56 S C 1.910 176.531 174.600 0.034 0.000 1.032 56 S CA 1.729 59.931 58.200 0.004 0.000 1.005 56 S CB -0.442 62.672 63.200 -0.143 0.000 0.867 56 S HN 0.519 nan 8.310 nan 0.000 0.449 57 F N 1.730 121.723 119.950 0.072 0.000 2.102 57 F HA -0.069 4.459 4.527 0.000 0.000 0.298 57 F C 2.692 178.651 175.800 0.266 0.000 1.105 57 F CA 1.005 59.043 58.000 0.063 0.000 1.239 57 F CB -0.605 38.217 39.000 -0.297 0.000 0.991 57 F HN 0.303 nan 8.300 nan 0.000 0.474 58 A N 0.260 123.377 122.820 0.495 0.000 1.883 58 A HA -0.199 4.121 4.320 0.000 0.000 0.217 58 A C 2.260 180.011 177.584 0.279 0.000 1.186 58 A CA 1.468 53.704 52.037 0.332 0.000 0.624 58 A CB -0.557 18.532 19.000 0.148 0.000 0.822 58 A HN 0.205 nan 8.150 nan 0.000 0.444 59 R N -0.499 120.131 120.500 0.216 0.000 2.152 59 R HA -0.048 4.292 4.340 0.000 0.000 0.232 59 R C 1.634 178.047 176.300 0.189 0.000 1.117 59 R CA 1.321 57.520 56.100 0.164 0.000 0.981 59 R CB -0.353 30.012 30.300 0.107 0.000 0.870 59 R HN 0.533 nan 8.270 nan 0.000 0.451 60 R N -0.650 120.001 120.500 0.251 0.000 2.334 60 R HA 0.030 4.370 4.340 0.000 0.000 0.220 60 R C 1.348 177.897 176.300 0.415 0.000 0.917 60 R CA -0.154 56.092 56.100 0.244 0.000 1.073 60 R CB -0.080 30.328 30.300 0.180 0.000 1.056 60 R HN 0.137 nan 8.270 nan 0.000 0.506 61 Y N 2.321 122.819 120.300 0.330 0.000 2.165 61 Y HA -0.248 4.302 4.550 0.000 0.000 0.286 61 Y C 1.886 177.954 175.900 0.280 0.000 1.155 61 Y CA 1.673 59.991 58.100 0.363 0.000 1.164 61 Y CB 0.220 38.846 38.460 0.276 0.000 0.978 61 Y HN 0.024 nan 8.280 nan 0.000 0.513 62 E N -0.290 120.011 120.200 0.169 0.000 2.110 62 E HA -0.202 4.149 4.350 0.000 0.000 0.193 62 E C 1.732 178.327 176.600 -0.008 0.000 0.988 62 E CA 1.342 57.765 56.400 0.038 0.000 0.804 62 E CB -0.333 29.416 29.700 0.081 0.000 0.745 62 E HN 0.581 nan 8.360 nan 0.000 0.458 63 D N 0.383 120.781 120.400 -0.004 0.000 2.123 63 D HA -0.129 4.511 4.640 0.000 0.000 0.196 63 D C 1.885 178.069 176.300 -0.193 0.000 0.992 63 D CA 0.845 54.788 54.000 -0.096 0.000 0.833 63 D CB -0.468 40.235 40.800 -0.163 0.000 0.954 63 D HN 0.156 nan 8.370 nan 0.000 0.455 64 F N 1.228 121.118 119.950 -0.100 0.000 2.075 64 F HA -0.147 4.380 4.527 0.000 0.000 0.297 64 F C 2.762 178.456 175.800 -0.176 0.000 1.113 64 F CA 1.075 58.994 58.000 -0.137 0.000 1.218 64 F CB -0.386 38.549 39.000 -0.108 0.000 0.984 64 F HN -0.086 nan 8.300 nan 0.000 0.472 65 Q N -0.127 119.617 119.800 -0.094 0.000 2.152 65 Q HA -0.279 4.061 4.340 0.000 0.000 0.206 65 Q C 2.356 178.329 176.000 -0.045 0.000 0.985 65 Q CA 1.768 57.496 55.803 -0.125 0.000 0.863 65 Q CB -0.304 28.309 28.738 -0.209 0.000 0.904 65 Q HN 0.370 nan 8.270 nan 0.000 0.422 66 R N 0.534 121.009 120.500 -0.042 0.000 2.148 66 R HA -0.074 4.266 4.340 0.000 0.000 0.223 66 R C 1.589 177.870 176.300 -0.032 0.000 1.088 66 R CA 0.686 56.771 56.100 -0.025 0.000 0.985 66 R CB -0.001 30.289 30.300 -0.017 0.000 0.880 66 R HN 0.251 nan 8.270 nan 0.000 0.451 67 L N 0.426 121.617 121.223 -0.054 0.000 2.599 67 L HA 0.203 4.543 4.340 0.000 0.000 0.230 67 L C 0.877 177.691 176.870 -0.093 0.000 1.141 67 L CA 0.505 55.287 54.840 -0.096 0.000 0.877 67 L CB 0.162 42.127 42.059 -0.157 0.000 1.009 67 L HN 0.541 nan 8.230 nan 0.000 0.447 68 G N 0.769 109.558 108.800 -0.018 0.000 2.221 68 G HA2 -0.233 3.728 3.960 0.000 0.000 0.265 68 G HA3 -0.233 3.728 3.960 0.000 0.000 0.265 68 G C -0.101 174.858 174.900 0.098 0.000 1.041 68 G CA 0.160 45.287 45.100 0.045 0.000 0.807 68 G HN 0.149 nan 8.290 nan 0.000 0.502 69 V N 0.069 120.036 119.914 0.088 0.000 2.495 69 V HA 0.661 4.781 4.120 0.000 0.000 0.298 69 V C -0.095 176.073 176.094 0.122 0.000 1.031 69 V CA -0.993 61.406 62.300 0.165 0.000 0.871 69 V CB 1.978 33.936 31.823 0.225 0.000 0.988 69 V HN 0.298 nan 8.190 nan 0.000 0.432 70 D N 2.538 122.992 120.400 0.090 0.000 2.392 70 D HA 0.678 5.319 4.640 0.000 0.000 0.246 70 D C -0.957 175.274 176.300 -0.115 0.000 1.013 70 D CA -0.341 53.685 54.000 0.043 0.000 0.993 70 D CB 2.051 42.948 40.800 0.162 0.000 1.219 70 D HN 0.348 nan 8.370 nan 0.000 0.538 71 L N 1.755 122.938 121.223 -0.067 0.000 2.362 71 L HA 0.614 4.955 4.340 0.000 0.000 0.271 71 L C -0.410 176.241 176.870 -0.365 0.000 1.002 71 L CA -0.891 53.774 54.840 -0.292 0.000 0.818 71 L CB 2.350 44.171 42.059 -0.397 0.000 1.298 71 L HN 0.292 nan 8.230 nan 0.000 0.420 72 I N 1.047 121.229 120.570 -0.647 0.000 2.610 72 I HA 0.578 4.748 4.170 0.000 0.000 0.289 72 I C -0.067 175.342 176.117 -1.180 0.000 1.163 72 I CA -0.159 60.748 61.300 -0.654 0.000 1.044 72 I CB 1.900 39.663 38.000 -0.396 0.000 1.251 72 I HN 0.634 nan 8.210 nan 0.000 0.424 73 G N 5.976 114.159 108.800 -1.029 0.000 2.522 73 G HA2 0.624 4.585 3.960 0.000 0.000 0.304 73 G HA3 0.624 4.585 3.960 0.000 0.000 0.304 73 G C -1.586 173.101 174.900 -0.355 0.000 1.210 73 G CA -0.498 44.026 45.100 -0.960 0.000 0.960 73 G HN 0.589 nan 8.290 nan 0.000 0.497 74 L N -0.202 120.990 121.223 -0.052 0.000 2.505 74 L HA 0.739 5.079 4.340 0.000 0.000 0.266 74 L C -0.549 176.471 176.870 0.250 0.000 0.954 74 L CA -0.407 54.481 54.840 0.080 0.000 0.852 74 L CB 2.178 44.278 42.059 0.068 0.000 1.282 74 L HN 0.657 nan 8.230 nan 0.000 0.403 75 S N 3.007 118.872 115.700 0.275 0.000 2.541 75 S HA 0.667 5.138 4.470 0.000 0.000 0.271 75 S C -1.166 173.635 174.600 0.335 0.000 1.133 75 S CA -0.539 57.868 58.200 0.344 0.000 0.876 75 S CB 1.735 65.168 63.200 0.389 0.000 1.105 75 S HN 0.499 nan 8.310 nan 0.000 0.470 76 V N 4.865 124.921 119.914 0.236 0.000 2.229 76 V HA 0.439 4.559 4.120 0.000 0.000 0.245 76 V C -0.231 175.954 176.094 0.151 0.000 1.243 76 V CA 0.196 62.591 62.300 0.158 0.000 1.176 76 V CB -0.874 31.009 31.823 0.100 0.000 1.323 76 V HN 0.749 nan 8.190 nan 0.000 0.499 77 D N 0.553 121.055 120.400 0.170 0.000 2.710 77 D HA 0.260 4.900 4.640 0.000 0.000 0.276 77 D C -0.420 175.783 176.300 -0.160 0.000 1.267 77 D CA -0.303 53.748 54.000 0.085 0.000 0.772 77 D CB 2.292 43.205 40.800 0.189 0.000 1.299 77 D HN 0.447 nan 8.370 nan 0.000 0.421 78 S N -0.871 114.731 115.700 -0.165 0.000 2.632 78 S HA 0.285 4.755 4.470 0.000 0.000 0.267 78 S C 1.759 176.030 174.600 -0.549 0.000 1.276 78 S CA -0.112 57.932 58.200 -0.260 0.000 0.998 78 S CB 1.176 64.381 63.200 0.007 0.000 0.953 78 S HN 0.432 nan 8.310 nan 0.000 0.547 79 V N -1.047 118.503 119.914 -0.606 0.000 2.469 79 V HA -0.139 3.981 4.120 0.000 0.000 0.251 79 V C 1.807 177.663 176.094 -0.397 0.000 1.064 79 V CA 1.590 63.546 62.300 -0.573 0.000 1.066 79 V CB -1.690 29.792 31.823 -0.568 0.000 0.667 79 V HN 0.814 nan 8.190 nan 0.000 0.461 80 F N 1.335 121.282 119.950 -0.005 0.000 2.113 80 F HA -0.082 4.445 4.527 0.001 0.000 0.297 80 F C 3.064 178.947 175.800 0.137 0.000 1.103 80 F CA 1.848 59.888 58.000 0.066 0.000 1.248 80 F CB -1.038 37.994 39.000 0.053 0.000 0.999 80 F HN 0.198 nan 8.300 nan 0.000 0.475 81 S N -0.656 115.217 115.700 0.288 0.000 2.370 81 S HA -0.229 4.242 4.470 0.000 0.000 0.226 81 S C 2.039 176.875 174.600 0.393 0.000 1.033 81 S CA 1.525 59.935 58.200 0.350 0.000 1.011 81 S CB -0.445 62.928 63.200 0.288 0.000 0.852 81 S HN 0.351 nan 8.310 nan 0.000 0.457 82 H N 1.312 120.498 119.070 0.193 0.000 2.319 82 H HA -0.017 4.540 4.556 0.000 0.000 0.297 82 H C 2.099 177.521 175.328 0.157 0.000 1.097 82 H CA 1.766 57.935 56.048 0.202 0.000 1.285 82 H CB -0.803 29.018 29.762 0.099 0.000 1.368 82 H HN 0.438 nan 8.280 nan 0.000 0.495 83 I N 0.311 121.038 120.570 0.262 0.000 2.252 83 I HA -0.225 3.945 4.170 0.000 0.000 0.245 83 I C 2.253 178.508 176.117 0.231 0.000 1.102 83 I CA 0.981 62.395 61.300 0.190 0.000 1.385 83 I CB -0.123 37.972 38.000 0.159 0.000 1.064 83 I HN 0.072 nan 8.210 nan 0.000 0.414 84 K N 0.053 120.639 120.400 0.310 0.000 2.063 84 K HA -0.244 4.077 4.320 0.000 0.000 0.208 84 K C 1.792 178.649 176.600 0.429 0.000 1.048 84 K CA 1.406 57.935 56.287 0.403 0.000 0.928 84 K CB -0.811 32.007 32.500 0.531 0.000 0.713 84 K HN 0.423 nan 8.250 nan 0.000 0.442 85 W N 2.564 123.802 121.300 -0.103 0.000 2.355 85 W HA -0.142 4.518 4.660 0.000 0.000 0.309 85 W C 1.721 178.229 176.519 -0.018 0.000 1.206 85 W CA 1.343 58.386 57.345 -0.503 0.000 1.284 85 W CB -0.370 28.651 29.460 -0.731 0.000 1.145 85 W HN 0.045 nan 8.180 nan 0.000 0.502 86 K N -0.093 120.366 120.400 0.097 0.000 2.097 86 K HA -0.182 4.139 4.320 0.000 0.000 0.206 86 K C 1.954 178.611 176.600 0.096 0.000 1.049 86 K CA 1.799 58.073 56.287 -0.021 0.000 0.933 86 K CB -0.370 32.070 32.500 -0.100 0.000 0.717 86 K HN 0.186 nan 8.250 nan 0.000 0.442 87 E N -0.197 120.108 120.200 0.175 0.000 2.085 87 E HA -0.236 4.115 4.350 0.000 0.000 0.194 87 E C 1.723 178.481 176.600 0.264 0.000 0.994 87 E CA 1.262 57.773 56.400 0.185 0.000 0.801 87 E CB -0.147 29.680 29.700 0.212 0.000 0.743 87 E HN 0.415 nan 8.360 nan 0.000 0.453 88 W N 1.402 122.850 121.300 0.247 0.000 2.355 88 W HA -0.188 4.472 4.660 0.000 0.000 0.309 88 W C 1.857 178.561 176.519 0.309 0.000 1.206 88 W CA 1.421 58.993 57.345 0.379 0.000 1.284 88 W CB -0.138 29.616 29.460 0.489 0.000 1.145 88 W HN -0.051 nan 8.180 nan 0.000 0.502 89 I N 0.403 121.322 120.570 0.582 0.000 2.179 89 I HA -0.317 3.853 4.170 0.000 0.000 0.242 89 I C 2.452 178.602 176.117 0.055 0.000 1.088 89 I CA 2.071 63.591 61.300 0.366 0.000 1.357 89 I CB -0.790 37.349 38.000 0.232 0.000 1.051 89 I HN 0.103 nan 8.210 nan 0.000 0.409 90 E N 1.170 121.382 120.200 0.020 0.000 2.077 90 E HA -0.279 4.071 4.350 0.000 0.000 0.193 90 E C 2.353 178.880 176.600 -0.121 0.000 0.989 90 E CA 1.149 57.520 56.400 -0.047 0.000 0.800 90 E CB 0.017 29.693 29.700 -0.041 0.000 0.746 90 E HN 0.289 nan 8.360 nan 0.000 0.452 91 R N -0.719 119.673 120.500 -0.180 0.000 2.075 91 R HA -0.125 4.216 4.340 0.000 0.000 0.232 91 R C 2.021 177.977 176.300 -0.573 0.000 1.126 91 R CA 1.756 57.637 56.100 -0.366 0.000 0.963 91 R CB -0.078 29.975 30.300 -0.413 0.000 0.858 91 R HN 0.337 nan 8.270 nan 0.000 0.435 92 H N -1.129 117.624 119.070 -0.529 0.000 2.582 92 H HA 0.151 4.707 4.556 0.000 0.000 0.269 92 H C 1.714 176.823 175.328 -0.365 0.000 0.962 92 H CA 0.965 56.646 56.048 -0.610 0.000 1.230 92 H CB 0.686 29.684 29.762 -1.273 0.000 1.445 92 H HN 0.258 nan 8.280 nan 0.000 0.528 93 I N -0.833 119.640 120.570 -0.162 0.000 3.939 93 I HA 0.125 4.296 4.170 0.000 0.000 0.313 93 I C 1.431 177.529 176.117 -0.032 0.000 1.274 93 I CA 0.598 61.884 61.300 -0.024 0.000 1.301 93 I CB 0.740 38.796 38.000 0.094 0.000 1.105 93 I HN 0.236 nan 8.210 nan 0.000 0.427 94 G N 2.027 110.786 108.800 -0.069 0.000 2.136 94 G HA2 -0.209 3.751 3.960 0.000 0.000 0.242 94 G HA3 -0.209 3.751 3.960 0.000 0.000 0.242 94 G C 0.049 174.932 174.900 -0.028 0.000 0.989 94 G CA 0.020 45.085 45.100 -0.057 0.000 0.682 94 G HN 0.177 nan 8.290 nan 0.000 0.522 95 V N 0.819 120.725 119.914 -0.013 0.000 2.448 95 V HA 0.528 4.649 4.120 0.000 0.000 0.295 95 V C 0.784 176.857 176.094 -0.035 0.000 1.025 95 V CA -0.970 61.328 62.300 -0.005 0.000 0.859 95 V CB 1.686 33.528 31.823 0.030 0.000 0.988 95 V HN 0.436 nan 8.190 nan 0.000 0.431 96 R N 4.670 125.137 120.500 -0.055 0.000 2.340 96 R HA 0.374 4.714 4.340 0.000 0.000 0.300 96 R C -0.767 175.425 176.300 -0.179 0.000 1.069 96 R CA -0.611 55.428 56.100 -0.101 0.000 0.984 96 R CB 0.587 30.834 30.300 -0.088 0.000 1.003 96 R HN 0.507 nan 8.270 nan 0.000 0.459 97 I N 8.458 128.855 120.570 -0.288 0.000 2.301 97 I HA 0.162 4.333 4.170 0.000 0.000 0.292 97 I C -1.337 174.384 176.117 -0.661 0.000 1.046 97 I CA -2.656 58.296 61.300 -0.580 0.000 1.282 97 I CB 1.190 38.739 38.000 -0.750 0.000 1.409 97 I HN 0.617 nan 8.210 nan 0.000 0.484 98 P HA 0.021 nan 4.420 nan 0.000 0.245 98 P C 0.059 177.116 177.300 -0.405 0.000 1.203 98 P CA 0.437 63.237 63.100 -0.499 0.000 0.792 98 P CB 0.174 31.499 31.700 -0.626 0.000 0.997 99 F N 0.629 120.341 119.950 -0.397 0.000 2.399 99 F HA 0.752 5.280 4.527 0.001 0.000 0.328 99 F C -2.598 172.876 175.800 -0.543 0.000 1.084 99 F CA -4.101 53.688 58.000 -0.352 0.000 1.053 99 F CB -0.820 37.982 39.000 -0.330 0.000 1.209 99 F HN -0.309 nan 8.300 nan 0.000 0.502 100 P HA 0.260 nan 4.420 nan 0.000 0.272 100 P C -0.703 176.369 177.300 -0.380 0.000 1.223 100 P CA 0.101 62.712 63.100 -0.815 0.000 0.784 100 P CB 1.288 32.616 31.700 -0.621 0.000 0.923 101 I N 2.461 122.829 120.570 -0.337 0.000 2.436 101 I HA 0.339 4.509 4.170 0.000 0.000 0.289 101 I C 0.636 176.726 176.117 -0.045 0.000 1.010 101 I CA -1.128 60.029 61.300 -0.238 0.000 1.098 101 I CB 1.552 39.336 38.000 -0.360 0.000 1.266 101 I HN 0.146 nan 8.210 nan 0.000 0.434 102 I N 5.209 125.761 120.570 -0.030 0.000 2.533 102 I HA 0.169 4.339 4.170 0.000 0.000 0.284 102 I C 0.789 177.058 176.117 0.252 0.000 1.109 102 I CA 0.089 61.419 61.300 0.050 0.000 1.412 102 I CB 0.864 38.868 38.000 0.007 0.000 1.396 102 I HN 0.639 nan 8.210 nan 0.000 0.543 103 A N 4.933 127.832 122.820 0.133 0.000 2.310 103 A HA 0.238 4.558 4.320 0.000 0.000 0.300 103 A C -0.050 177.542 177.584 0.014 0.000 1.269 103 A CA -0.233 51.795 52.037 -0.015 0.000 0.909 103 A CB 0.029 18.866 19.000 -0.270 0.000 1.144 103 A HN 0.717 nan 8.150 nan 0.000 0.540 104 D N 3.397 123.840 120.400 0.072 0.000 2.943 104 D HA 0.270 4.911 4.640 0.000 0.000 0.347 104 D C -2.461 173.864 176.300 0.041 0.000 1.305 104 D CA -1.600 52.432 54.000 0.054 0.000 0.870 104 D CB 0.735 41.586 40.800 0.085 0.000 1.081 104 D HN 0.324 nan 8.370 nan 0.000 0.492 105 P HA 0.076 nan 4.420 nan 0.000 0.274 105 P C 0.215 177.524 177.300 0.015 0.000 1.231 105 P CA 0.235 63.344 63.100 0.015 0.000 0.790 105 P CB 1.380 33.083 31.700 0.004 0.000 0.951 106 Q N 0.812 120.621 119.800 0.016 0.000 2.411 106 Q HA -0.230 4.110 4.340 0.000 0.000 0.149 106 Q C 1.083 177.093 176.000 0.015 0.000 0.722 106 Q CA 1.362 57.173 55.803 0.013 0.000 1.279 106 Q CB -2.305 26.438 28.738 0.009 0.000 1.189 106 Q HN 0.940 nan 8.270 nan 0.000 1.014 107 G N -0.251 108.563 108.800 0.024 0.000 2.203 107 G HA2 -0.386 3.574 3.960 0.000 0.000 0.263 107 G HA3 -0.386 3.574 3.960 0.000 0.000 0.263 107 G C 0.516 175.428 174.900 0.020 0.000 1.012 107 G CA 1.360 46.477 45.100 0.029 0.000 0.749 107 G HN 0.414 nan 8.290 nan 0.000 0.512 108 T N -0.253 114.308 114.554 0.012 0.000 2.684 108 T HA -0.150 4.201 4.350 0.000 0.000 0.267 108 T C 2.552 177.251 174.700 -0.003 0.000 1.036 108 T CA 1.781 63.882 62.100 0.002 0.000 1.148 108 T CB -0.158 68.709 68.868 -0.002 0.000 0.863 108 T HN 0.339 nan 8.240 nan 0.000 0.436 109 V N 1.604 121.522 119.914 0.006 0.000 2.379 109 V HA -0.084 4.036 4.120 0.000 0.000 0.245 109 V C 2.932 179.025 176.094 -0.003 0.000 1.044 109 V CA 1.471 63.770 62.300 -0.001 0.000 1.036 109 V CB -1.267 30.569 31.823 0.021 0.000 0.664 109 V HN 0.530 nan 8.190 nan 0.000 0.453 110 A N -0.034 122.802 122.820 0.028 0.000 1.908 110 A HA -0.246 4.075 4.320 0.000 0.000 0.218 110 A C 2.400 180.000 177.584 0.027 0.000 1.181 110 A CA 1.903 53.967 52.037 0.045 0.000 0.627 110 A CB -0.514 18.528 19.000 0.069 0.000 0.818 110 A HN 0.482 nan 8.150 nan 0.000 0.445 111 R N -1.344 119.165 120.500 0.015 0.000 2.075 111 R HA -0.119 4.221 4.340 0.000 0.000 0.232 111 R C 2.445 178.733 176.300 -0.019 0.000 1.126 111 R CA 1.500 57.605 56.100 0.007 0.000 0.963 111 R CB -0.254 30.049 30.300 0.005 0.000 0.858 111 R HN 0.454 nan 8.270 nan 0.000 0.435 112 R N 1.258 121.731 120.500 -0.045 0.000 2.096 112 R HA -0.062 4.278 4.340 0.000 0.000 0.235 112 R C 1.646 177.862 176.300 -0.139 0.000 1.127 112 R CA 1.349 57.396 56.100 -0.089 0.000 0.968 112 R CB -0.391 29.846 30.300 -0.105 0.000 0.861 112 R HN 0.194 nan 8.270 nan 0.000 0.440 113 L N -0.498 120.640 121.223 -0.141 0.000 2.612 113 L HA 0.270 4.611 4.340 0.000 0.000 0.230 113 L C 0.950 177.814 176.870 -0.011 0.000 1.140 113 L CA 0.391 55.118 54.840 -0.188 0.000 0.896 113 L CB -0.048 41.854 42.059 -0.262 0.000 1.065 113 L HN 0.554 nan 8.230 nan 0.000 0.447 114 G N 0.475 109.280 108.800 0.008 0.000 2.179 114 G HA2 -0.292 3.668 3.960 0.000 0.000 0.257 114 G HA3 -0.292 3.668 3.960 0.000 0.000 0.257 114 G C 0.619 175.584 174.900 0.108 0.000 1.010 114 G CA 0.307 45.440 45.100 0.056 0.000 0.736 114 G HN 0.394 nan 8.290 nan 0.000 0.513 115 L N -1.354 119.933 121.223 0.106 0.000 2.607 115 L HA 0.550 4.890 4.340 0.000 0.000 0.228 115 L C 1.306 178.268 176.870 0.154 0.000 1.123 115 L CA 0.211 55.142 54.840 0.151 0.000 0.890 115 L CB 0.143 42.275 42.059 0.122 0.000 1.103 115 L HN 0.350 nan 8.230 nan 0.000 0.468 122 T N -1.797 112.542 114.554 -0.359 0.000 3.134 122 T HA 0.198 4.548 4.350 0.000 0.000 0.260 122 T C 0.997 175.655 174.700 -0.069 0.000 1.027 122 T CA 0.663 62.678 62.100 -0.142 0.000 0.913 122 T CB -0.502 68.336 68.868 -0.049 0.000 1.046 122 T HN 0.681 nan 8.240 nan 0.000 0.553 123 H N 2.641 121.746 119.070 0.058 0.000 2.394 123 H HA -0.107 4.449 4.556 0.000 0.000 0.297 123 H C 2.506 177.885 175.328 0.086 0.000 1.113 123 H CA 2.054 58.138 56.048 0.060 0.000 1.277 123 H CB -1.023 28.760 29.762 0.035 0.000 1.370 123 H HN 0.673 nan 8.280 nan 0.000 0.506 124 T N -1.347 113.318 114.554 0.186 0.000 3.160 124 T HA 0.099 4.449 4.350 0.000 0.000 0.257 124 T C 1.006 175.886 174.700 0.300 0.000 1.147 124 T CA 0.023 62.251 62.100 0.213 0.000 1.064 124 T CB -0.529 68.444 68.868 0.175 0.000 0.949 124 T HN -0.028 nan 8.240 nan 0.000 0.526 125 V N 2.871 122.909 119.914 0.205 0.000 2.149 125 V HA 0.366 4.487 4.120 0.000 0.000 0.245 125 V C 0.890 177.080 176.094 0.160 0.000 1.349 125 V CA -0.149 62.255 62.300 0.173 0.000 1.289 125 V CB -0.703 31.199 31.823 0.132 0.000 1.401 125 V HN 0.386 nan 8.190 nan 0.000 0.501 126 R N 1.882 122.501 120.500 0.199 0.000 2.526 126 R HA 0.207 4.547 4.340 0.000 0.000 0.346 126 R C 0.960 177.286 176.300 0.043 0.000 0.926 126 R CA 0.141 56.336 56.100 0.157 0.000 1.147 126 R CB 1.203 31.683 30.300 0.300 0.000 1.629 126 R HN 0.626 nan 8.270 nan 0.000 0.516 127 G N 1.237 109.913 108.800 -0.207 0.000 2.432 127 G HA2 0.261 4.222 3.960 0.000 0.000 0.239 127 G HA3 0.261 4.222 3.960 0.000 0.000 0.239 127 G C -0.099 174.658 174.900 -0.238 0.000 1.291 127 G CA 0.010 44.810 45.100 -0.499 0.000 0.863 127 G HN -0.085 nan 8.290 nan 0.000 0.560 128 V N 2.549 122.273 119.914 -0.316 0.000 2.417 128 V HA 0.466 4.586 4.120 0.000 0.000 0.291 128 V C -0.735 175.121 176.094 -0.396 0.000 1.024 128 V CA -0.507 61.716 62.300 -0.127 0.000 0.861 128 V CB 1.076 32.931 31.823 0.053 0.000 0.985 128 V HN 0.543 nan 8.190 nan 0.000 0.436 129 F N 4.845 124.822 119.950 0.044 0.000 2.449 129 F HA 0.602 5.129 4.527 0.000 0.000 0.342 129 F C 0.154 175.910 175.800 -0.073 0.000 1.127 129 F CA -0.583 57.427 58.000 0.016 0.000 0.975 129 F CB 1.472 40.539 39.000 0.112 0.000 1.146 129 F HN 0.248 nan 8.300 nan 0.000 0.444 130 I N 4.686 125.296 120.570 0.067 0.000 2.312 130 I HA 0.427 4.597 4.170 0.000 0.000 0.290 130 I C -0.828 175.217 176.117 -0.120 0.000 1.008 130 I CA -0.769 60.539 61.300 0.013 0.000 1.226 130 I CB 1.137 39.222 38.000 0.142 0.000 1.371 130 I HN 0.214 nan 8.210 nan 0.000 0.468 131 V N 5.281 124.946 119.914 -0.415 0.000 2.540 131 V HA 0.255 4.375 4.120 0.000 0.000 0.302 131 V C -0.250 175.411 176.094 -0.721 0.000 1.035 131 V CA -0.788 61.116 62.300 -0.661 0.000 0.873 131 V CB 1.927 32.982 31.823 -1.279 0.000 0.992 131 V HN 0.786 nan 8.190 nan 0.000 0.428 132 D N 4.168 124.015 120.400 -0.921 0.000 2.447 132 D HA 0.377 5.018 4.640 0.000 0.000 0.265 132 D C 1.045 176.853 176.300 -0.820 0.000 1.250 132 D CA -0.084 52.949 54.000 -1.611 0.000 1.046 132 D CB 1.297 41.026 40.800 -1.786 0.000 1.095 132 D HN 0.515 nan 8.370 nan 0.000 0.555 133 A N -0.603 121.786 122.820 -0.719 0.000 2.239 133 A HA -0.026 4.294 4.320 0.000 0.000 0.209 133 A C 1.778 179.299 177.584 -0.104 0.000 1.171 133 A CA 0.358 52.290 52.037 -0.176 0.000 0.768 133 A CB -0.559 18.461 19.000 0.034 0.000 0.790 133 A HN 0.502 nan 8.150 nan 0.000 0.478 134 R N -1.296 119.100 120.500 -0.173 0.000 2.317 134 R HA 0.219 4.559 4.340 0.000 0.000 0.208 134 R C 1.210 177.472 176.300 -0.063 0.000 0.914 134 R CA 0.502 56.548 56.100 -0.090 0.000 1.060 134 R CB 0.091 30.335 30.300 -0.094 0.000 1.015 134 R HN 0.593 nan 8.270 nan 0.000 0.498 135 G N 1.019 109.767 108.800 -0.086 0.000 2.136 135 G HA2 -0.243 3.717 3.960 0.000 0.000 0.242 135 G HA3 -0.243 3.717 3.960 0.000 0.000 0.242 135 G C 0.058 174.942 174.900 -0.027 0.000 0.989 135 G CA -0.009 45.090 45.100 -0.003 0.000 0.682 135 G HN 0.140 nan 8.290 nan 0.000 0.522 136 V N 1.819 121.654 119.914 -0.131 0.000 2.432 136 V HA 0.436 4.556 4.120 0.000 0.000 0.275 136 V C 1.213 177.221 176.094 -0.143 0.000 1.043 136 V CA -0.731 61.505 62.300 -0.106 0.000 0.925 136 V CB 1.494 33.245 31.823 -0.119 0.000 0.985 136 V HN 0.320 nan 8.190 nan 0.000 0.466 137 I N 6.482 127.030 120.570 -0.037 0.000 2.587 137 I HA 0.123 4.293 4.170 0.000 0.000 0.284 137 I C 1.272 177.375 176.117 -0.024 0.000 1.134 137 I CA 0.081 61.383 61.300 0.003 0.000 1.410 137 I CB 0.353 38.428 38.000 0.126 0.000 1.392 137 I HN 0.625 nan 8.210 nan 0.000 0.545 138 R N 3.381 123.857 120.500 -0.040 0.000 2.250 138 R HA 0.283 4.623 4.340 0.000 0.000 0.194 138 R C 0.053 176.382 176.300 0.049 0.000 0.927 138 R CA 0.445 56.541 56.100 -0.007 0.000 1.052 138 R CB 0.411 30.706 30.300 -0.009 0.000 1.055 138 R HN 0.538 nan 8.270 nan 0.000 0.537 139 T N 1.131 115.721 114.554 0.060 0.000 2.889 139 T HA 0.486 4.837 4.350 0.000 0.000 0.315 139 T C -1.359 173.352 174.700 0.017 0.000 1.291 139 T CA -0.655 61.477 62.100 0.052 0.000 1.028 139 T CB 2.258 71.174 68.868 0.080 0.000 1.235 139 T HN 0.042 nan 8.240 nan 0.000 0.491 140 M N 3.306 122.886 119.600 -0.032 0.000 2.326 140 M HA 0.750 5.230 4.480 0.000 0.000 0.292 140 M C -2.529 173.707 176.300 -0.108 0.000 1.081 140 M CA -0.530 54.665 55.300 -0.174 0.000 0.919 140 M CB 1.070 33.511 32.600 -0.264 0.000 1.634 140 M HN 0.488 nan 8.290 nan 0.000 0.451 141 L N 4.384 125.542 121.223 -0.107 0.000 2.365 141 L HA 0.532 4.872 4.340 0.000 0.000 0.273 141 L C -1.423 175.507 176.870 0.099 0.000 1.000 141 L CA -0.595 54.288 54.840 0.072 0.000 0.819 141 L CB 2.175 44.382 42.059 0.247 0.000 1.284 141 L HN 0.850 nan 8.230 nan 0.000 0.418 142 Y N 2.588 122.895 120.300 0.011 0.000 2.662 142 Y HA 0.372 4.923 4.550 0.000 0.000 0.358 142 Y C -0.899 175.006 175.900 0.008 0.000 1.041 142 Y CA -0.878 57.226 58.100 0.006 0.000 1.184 142 Y CB 0.717 39.148 38.460 -0.050 0.000 1.114 142 Y HN 0.437 nan 8.280 nan 0.000 0.650 143 Y N 4.594 125.006 120.300 0.187 0.000 2.319 143 Y HA 0.221 4.771 4.550 0.001 0.000 0.328 143 Y C -1.876 174.088 175.900 0.105 0.000 1.133 143 Y CA -2.275 55.885 58.100 0.100 0.000 1.265 143 Y CB 0.366 38.872 38.460 0.076 0.000 1.218 143 Y HN 0.396 nan 8.280 nan 0.000 0.508 144 P HA 0.051 nan 4.420 nan 0.000 0.277 144 P C 0.483 177.859 177.300 0.127 0.000 1.271 144 P CA -0.388 62.767 63.100 0.093 0.000 0.795 144 P CB 0.776 32.479 31.700 0.006 0.000 1.101 145 M N -0.236 119.426 119.600 0.104 0.000 2.358 145 M HA -0.101 4.379 4.480 0.000 0.000 0.264 145 M C 1.357 177.706 176.300 0.082 0.000 1.064 145 M CA 1.780 57.146 55.300 0.111 0.000 1.093 145 M CB -0.859 31.811 32.600 0.117 0.000 1.401 145 M HN 0.235 nan 8.290 nan 0.000 0.440 146 E N 1.384 121.615 120.200 0.052 0.000 2.489 146 E HA 0.094 4.444 4.350 0.000 0.000 0.193 146 E C 0.095 176.730 176.600 0.058 0.000 1.057 146 E CA 0.160 56.581 56.400 0.037 0.000 0.866 146 E CB 0.154 29.856 29.700 0.004 0.000 0.916 146 E HN 0.652 nan 8.360 nan 0.000 0.500 147 L N 1.292 122.573 121.223 0.098 0.000 2.446 147 L HA 0.477 4.818 4.340 0.000 0.000 0.268 147 L C -0.098 176.862 176.870 0.149 0.000 0.975 147 L CA -0.660 54.258 54.840 0.129 0.000 0.848 147 L CB 1.669 43.836 42.059 0.179 0.000 1.225 147 L HN 0.064 nan 8.230 nan 0.000 0.410 148 G N 3.644 112.492 108.800 0.080 0.000 2.544 148 G HA2 0.275 4.235 3.960 0.000 0.000 0.242 148 G HA3 0.275 4.235 3.960 0.000 0.000 0.242 148 G C -0.021 174.802 174.900 -0.129 0.000 1.247 148 G CA -0.395 44.710 45.100 0.009 0.000 0.840 148 G HN 0.681 nan 8.290 nan 0.000 0.578 149 R N -0.591 119.711 120.500 -0.329 0.000 2.707 149 R HA 0.245 4.585 4.340 0.000 0.000 0.270 149 R C -0.135 175.903 176.300 -0.438 0.000 1.083 149 R CA -0.621 55.039 56.100 -0.733 0.000 1.182 149 R CB 0.529 30.454 30.300 -0.626 0.000 1.084 149 R HN 0.334 nan 8.270 nan 0.000 0.528 150 L N 2.707 123.684 121.223 -0.411 0.000 2.288 150 L HA 0.128 4.469 4.340 0.000 0.000 0.283 150 L C 0.429 177.154 176.870 -0.241 0.000 1.072 150 L CA 0.169 54.882 54.840 -0.212 0.000 0.862 150 L CB 1.276 43.293 42.059 -0.070 0.000 1.245 150 L HN 0.544 nan 8.230 nan 0.000 0.432 151 V N 3.187 122.914 119.914 -0.312 0.000 2.548 151 V HA -0.151 3.970 4.120 0.000 0.000 0.249 151 V C 1.605 177.554 176.094 -0.242 0.000 1.055 151 V CA 1.509 63.570 62.300 -0.399 0.000 1.065 151 V CB -0.546 30.888 31.823 -0.647 0.000 0.681 151 V HN 0.740 nan 8.190 nan 0.000 0.462 152 D N -0.003 120.281 120.400 -0.194 0.000 2.218 152 D HA -0.184 4.456 4.640 0.000 0.000 0.204 152 D C 2.158 178.360 176.300 -0.163 0.000 0.976 152 D CA 1.260 55.147 54.000 -0.188 0.000 0.853 152 D CB 0.050 40.809 40.800 -0.068 0.000 0.939 152 D HN 0.498 nan 8.370 nan 0.000 0.481 153 E N 0.993 121.139 120.200 -0.091 0.000 2.150 153 E HA -0.084 4.266 4.350 0.000 0.000 0.193 153 E C 2.098 178.680 176.600 -0.031 0.000 0.985 153 E CA 0.544 56.928 56.400 -0.027 0.000 0.814 153 E CB -0.304 29.408 29.700 0.019 0.000 0.752 153 E HN 0.300 nan 8.360 nan 0.000 0.466 154 I N 0.088 120.633 120.570 -0.041 0.000 2.315 154 I HA -0.242 3.929 4.170 0.000 0.000 0.248 154 I C 2.259 178.358 176.117 -0.029 0.000 1.117 154 I CA 0.769 62.101 61.300 0.054 0.000 1.404 154 I CB -0.248 37.864 38.000 0.188 0.000 1.071 154 I HN 0.143 nan 8.210 nan 0.000 0.419 155 L N 0.283 121.316 121.223 -0.317 0.000 2.046 155 L HA -0.204 4.136 4.340 0.000 0.000 0.208 155 L C 2.820 179.403 176.870 -0.479 0.000 1.077 155 L CA 1.296 55.690 54.840 -0.744 0.000 0.747 155 L CB -0.510 40.647 42.059 -1.503 0.000 0.896 155 L HN 0.208 nan 8.230 nan 0.000 0.432 156 R N 0.553 120.910 120.500 -0.237 0.000 2.081 156 R HA -0.162 4.178 4.340 0.000 0.000 0.235 156 R C 2.311 178.656 176.300 0.075 0.000 1.131 156 R CA 1.455 57.609 56.100 0.091 0.000 0.960 156 R CB -0.246 30.148 30.300 0.157 0.000 0.856 156 R HN 0.293 nan 8.270 nan 0.000 0.436 157 I N 0.259 120.848 120.570 0.031 0.000 2.127 157 I HA -0.305 3.865 4.170 0.000 0.000 0.241 157 I C 2.311 178.429 176.117 0.003 0.000 1.075 157 I CA 1.333 62.661 61.300 0.047 0.000 1.334 157 I CB -0.265 37.778 38.000 0.072 0.000 1.040 157 I HN 0.035 nan 8.210 nan 0.000 0.405 158 V N 0.747 120.628 119.914 -0.055 0.000 2.343 158 V HA -0.277 3.844 4.120 0.000 0.000 0.247 158 V C 2.491 178.415 176.094 -0.283 0.000 1.051 158 V CA 1.888 64.052 62.300 -0.226 0.000 1.036 158 V CB -0.677 30.995 31.823 -0.253 0.000 0.654 158 V HN 0.354 nan 8.190 nan 0.000 0.451 159 K N 1.344 121.665 120.400 -0.131 0.000 2.032 159 K HA -0.147 4.173 4.320 0.000 0.000 0.209 159 K C 2.058 178.631 176.600 -0.045 0.000 1.048 159 K CA 2.029 58.297 56.287 -0.032 0.000 0.927 159 K CB -0.835 31.786 32.500 0.202 0.000 0.712 159 K HN 0.387 nan 8.250 nan 0.000 0.441 160 A N 0.180 122.991 122.820 -0.015 0.000 1.930 160 A HA -0.066 4.255 4.320 0.000 0.000 0.217 160 A C 1.997 179.488 177.584 -0.155 0.000 1.175 160 A CA 1.220 53.169 52.037 -0.146 0.000 0.627 160 A CB -0.516 18.443 19.000 -0.068 0.000 0.815 160 A HN 0.281 nan 8.150 nan 0.000 0.443 161 L N 0.012 121.192 121.223 -0.071 0.000 2.056 161 L HA -0.104 4.237 4.340 0.000 0.000 0.207 161 L C 2.296 179.184 176.870 0.030 0.000 1.078 161 L CA 1.873 56.730 54.840 0.029 0.000 0.749 161 L CB -1.022 41.157 42.059 0.200 0.000 0.901 161 L HN 0.391 nan 8.230 nan 0.000 0.433 162 K N -0.805 119.527 120.400 -0.112 0.000 2.057 162 K HA -0.131 4.190 4.320 0.000 0.000 0.206 162 K C 2.125 178.699 176.600 -0.043 0.000 1.050 162 K CA 0.947 57.184 56.287 -0.084 0.000 0.935 162 K CB -0.196 32.141 32.500 -0.272 0.000 0.715 162 K HN 0.232 nan 8.250 nan 0.000 0.439 163 L N 0.212 121.380 121.223 -0.091 0.000 2.017 163 L HA -0.160 4.180 4.340 0.000 0.000 0.208 163 L C 2.585 179.392 176.870 -0.105 0.000 1.073 163 L CA 1.520 56.299 54.840 -0.101 0.000 0.745 163 L CB -0.940 41.011 42.059 -0.179 0.000 0.894 163 L HN 0.363 nan 8.230 nan 0.000 0.432 164 G N -0.386 108.332 108.800 -0.136 0.000 2.476 164 G HA2 -0.301 3.659 3.960 0.000 0.000 0.218 164 G HA3 -0.301 3.659 3.960 0.000 0.000 0.218 164 G C 1.135 176.017 174.900 -0.029 0.000 1.164 164 G CA 1.133 46.171 45.100 -0.103 0.000 0.768 164 G HN 0.306 nan 8.290 nan 0.000 0.560 165 D N 0.017 120.428 120.400 0.019 0.000 2.097 165 D HA -0.086 4.554 4.640 0.000 0.000 0.195 165 D C 2.715 179.040 176.300 0.041 0.000 0.989 165 D CA 1.398 55.431 54.000 0.055 0.000 0.827 165 D CB -0.439 40.437 40.800 0.127 0.000 0.966 165 D HN 0.289 nan 8.370 nan 0.000 0.456 166 S N -0.499 115.221 115.700 0.033 0.000 2.368 166 S HA -0.076 4.394 4.470 0.000 0.000 0.224 166 S C 1.512 176.124 174.600 0.021 0.000 1.029 166 S CA 0.520 58.739 58.200 0.030 0.000 0.988 166 S CB -0.001 63.214 63.200 0.025 0.000 0.838 166 S HN 0.031 nan 8.310 nan 0.000 0.462 167 L N 1.556 122.782 121.223 0.005 0.000 2.592 167 L HA 0.371 4.711 4.340 0.000 0.000 0.227 167 L C 0.663 177.539 176.870 0.009 0.000 1.127 167 L CA 0.744 55.589 54.840 0.008 0.000 0.884 167 L CB -1.006 41.050 42.059 -0.006 0.000 1.065 167 L HN 0.313 nan 8.230 nan 0.000 0.457 168 K N 0.896 121.299 120.400 0.005 0.000 3.257 168 K HA -0.203 4.117 4.320 0.000 0.000 0.270 168 K C -0.196 176.395 176.600 -0.015 0.000 0.984 168 K CA 0.381 56.671 56.287 0.004 0.000 0.739 168 K CB -0.991 31.521 32.500 0.020 0.000 1.351 168 K HN 0.203 nan 8.250 nan 0.000 0.463 169 R N -0.549 119.927 120.500 -0.040 0.000 2.771 169 R HA 0.626 4.967 4.340 0.000 0.000 0.274 169 R C -0.336 175.909 176.300 -0.092 0.000 0.987 169 R CA -0.490 55.570 56.100 -0.066 0.000 0.908 169 R CB 1.923 32.176 30.300 -0.078 0.000 1.213 169 R HN 0.267 nan 8.270 nan 0.000 0.468 170 A N 1.346 124.107 122.820 -0.098 0.000 2.279 170 A HA 0.634 4.954 4.320 0.000 0.000 0.303 170 A C -0.438 177.047 177.584 -0.165 0.000 1.108 170 A CA -0.512 51.457 52.037 -0.113 0.000 0.830 170 A CB 0.961 19.902 19.000 -0.097 0.000 1.106 170 A HN 0.320 nan 8.150 nan 0.000 0.493 171 V N 3.371 123.178 119.914 -0.179 0.000 2.417 171 V HA 0.412 4.532 4.120 0.000 0.000 0.291 171 V C -1.916 174.110 176.094 -0.114 0.000 1.024 171 V CA -1.156 60.994 62.300 -0.251 0.000 0.861 171 V CB 1.287 32.904 31.823 -0.343 0.000 0.985 171 V HN 0.938 nan 8.190 nan 0.000 0.436 172 P HA 0.299 nan 4.420 nan 0.000 0.274 172 P C -0.255 177.089 177.300 0.073 0.000 1.246 172 P CA -0.277 62.827 63.100 0.007 0.000 0.795 172 P CB 0.804 32.524 31.700 0.033 0.000 1.006 173 A N 1.551 124.398 122.820 0.044 0.000 2.587 173 A HA -0.008 4.312 4.320 0.000 0.000 0.235 173 A C 0.832 178.469 177.584 0.087 0.000 1.044 173 A CA 0.777 52.847 52.037 0.056 0.000 0.754 173 A CB -0.947 18.073 19.000 0.034 0.000 0.968 173 A HN 0.750 nan 8.150 nan 0.000 0.509 174 D N -0.826 119.631 120.400 0.095 0.000 3.079 174 D HA -0.187 4.453 4.640 0.000 0.000 0.214 174 D C -0.161 176.202 176.300 0.106 0.000 1.145 174 D CA 1.572 55.619 54.000 0.078 0.000 0.958 174 D CB -1.877 38.940 40.800 0.029 0.000 1.117 174 D HN 0.818 nan 8.370 nan 0.000 0.416 175 W N 2.958 124.246 121.300 -0.019 0.000 2.231 175 W HA 0.181 4.841 4.660 0.001 0.000 0.341 175 W C -1.493 175.020 176.519 -0.010 0.000 1.298 175 W CA -0.699 56.634 57.345 -0.021 0.000 1.266 175 W CB 0.546 29.996 29.460 -0.017 0.000 1.172 175 W HN -0.127 nan 8.180 nan 0.000 0.568 176 P HA 0.047 nan 4.420 nan 0.000 0.256 176 P C -0.414 176.530 177.300 -0.593 0.000 1.384 176 P CA 0.502 62.696 63.100 -1.510 0.000 0.879 176 P CB 0.279 30.971 31.700 -1.679 0.000 1.403 177 N N 0.626 119.140 118.700 -0.309 0.000 2.458 177 N HA 0.043 4.783 4.740 0.000 0.000 0.274 177 N C 0.129 175.584 175.510 -0.092 0.000 1.242 177 N CA -0.132 52.814 53.050 -0.174 0.000 0.904 177 N CB -0.272 38.134 38.487 -0.136 0.000 1.206 177 N HN 0.230 nan 8.380 nan 0.000 0.510 178 N N 1.097 119.758 118.700 -0.064 0.000 2.492 178 N HA -0.023 4.717 4.740 0.000 0.000 0.262 178 N C 0.481 175.954 175.510 -0.061 0.000 1.202 178 N CA 0.365 53.400 53.050 -0.026 0.000 0.926 178 N CB 1.115 39.610 38.487 0.012 0.000 1.078 178 N HN 0.133 nan 8.380 nan 0.000 0.454 179 E N 2.608 122.781 120.200 -0.045 0.000 2.358 179 E HA -0.010 4.340 4.350 0.000 0.000 0.195 179 E C 1.232 177.787 176.600 -0.074 0.000 1.010 179 E CA 0.762 57.131 56.400 -0.052 0.000 0.856 179 E CB 0.282 29.962 29.700 -0.032 0.000 0.795 179 E HN 0.664 nan 8.360 nan 0.000 0.504 180 I N 0.155 120.668 120.570 -0.095 0.000 2.556 180 I HA -0.022 4.148 4.170 0.000 0.000 0.251 180 I C 2.037 177.986 176.117 -0.280 0.000 1.105 180 I CA 0.747 61.956 61.300 -0.151 0.000 1.436 180 I CB 0.152 38.080 38.000 -0.121 0.000 1.139 180 I HN 0.102 nan 8.210 nan 0.000 0.438 181 I N -2.476 117.871 120.570 -0.370 0.000 4.240 181 I HA 0.545 4.715 4.170 0.000 0.000 0.331 181 I C 1.228 177.090 176.117 -0.424 0.000 1.381 181 I CA 0.108 60.955 61.300 -0.755 0.000 1.136 181 I CB 0.312 37.437 38.000 -1.457 0.000 1.137 181 I HN 0.246 nan 8.210 nan 0.000 0.411 182 G N 3.914 112.593 108.800 -0.201 0.000 2.620 182 G HA2 -0.416 3.544 3.960 0.000 0.000 0.315 182 G HA3 -0.416 3.544 3.960 0.000 0.000 0.315 182 G C 0.738 175.587 174.900 -0.084 0.000 1.179 182 G CA 0.925 45.955 45.100 -0.117 0.000 0.971 182 G HN 0.786 nan 8.290 nan 0.000 0.544 183 E N 1.967 122.143 120.200 -0.039 0.000 2.465 183 E HA 0.401 4.751 4.350 0.000 0.000 0.191 183 E C 1.257 178.109 176.600 0.421 0.000 1.053 183 E CA 0.358 56.771 56.400 0.022 0.000 0.869 183 E CB -0.178 29.476 29.700 -0.076 0.000 0.977 183 E HN 0.927 nan 8.360 nan 0.000 0.483 184 G N 1.439 110.407 108.800 0.280 0.000 2.559 184 G HA2 0.299 4.260 3.960 0.000 0.000 0.235 184 G HA3 0.299 4.260 3.960 0.000 0.000 0.235 184 G C -0.462 174.641 174.900 0.338 0.000 1.266 184 G CA -0.273 45.068 45.100 0.401 0.000 0.847 184 G HN 0.173 nan 8.290 nan 0.000 0.583 185 L N 0.605 122.014 121.223 0.310 0.000 2.354 185 L HA 0.467 4.807 4.340 0.000 0.000 0.269 185 L C -0.064 176.886 176.870 0.133 0.000 1.005 185 L CA -0.883 54.012 54.840 0.093 0.000 0.819 185 L CB 2.274 44.320 42.059 -0.022 0.000 1.311 185 L HN 0.347 nan 8.230 nan 0.000 0.423 186 I N 2.121 122.699 120.570 0.013 0.000 2.365 186 I HA 0.175 4.345 4.170 0.000 0.000 0.291 186 I C -0.107 175.971 176.117 -0.065 0.000 1.004 186 I CA -0.677 60.618 61.300 -0.007 0.000 1.311 186 I CB 1.679 39.600 38.000 -0.131 0.000 1.401 186 I HN 0.199 nan 8.210 nan 0.000 0.491 187 V N 8.441 128.284 119.914 -0.118 0.000 2.521 187 V HA 0.107 4.227 4.120 0.000 0.000 0.286 187 V C -2.007 174.028 176.094 -0.098 0.000 1.034 187 V CA -1.443 60.740 62.300 -0.195 0.000 1.045 187 V CB 0.056 31.596 31.823 -0.473 0.000 0.974 187 V HN 0.603 nan 8.190 nan 0.000 0.480 188 P HA 0.110 nan 4.420 nan 0.000 0.262 188 P C -2.278 175.040 177.300 0.031 0.000 1.182 188 P CA -0.609 62.482 63.100 -0.014 0.000 0.761 188 P CB -0.205 31.494 31.700 -0.001 0.000 0.795 189 P HA 0.224 nan 4.420 nan 0.000 0.272 189 P C -2.566 174.862 177.300 0.213 0.000 1.230 189 P CA -1.557 61.638 63.100 0.158 0.000 0.788 189 P CB -0.571 31.236 31.700 0.178 0.000 0.949 190 P HA 0.087 nan 4.420 nan 0.000 0.269 190 P C 0.702 178.171 177.300 0.281 0.000 1.209 190 P CA 0.251 63.522 63.100 0.285 0.000 0.776 190 P CB 0.062 31.971 31.700 0.349 0.000 0.876 191 T N -3.255 111.392 114.554 0.154 0.000 3.084 191 T HA 0.226 4.577 4.350 0.000 0.000 0.270 191 T C 0.372 175.102 174.700 0.049 0.000 1.008 191 T CA -0.086 62.084 62.100 0.116 0.000 0.900 191 T CB -0.516 68.401 68.868 0.082 0.000 1.084 191 T HN 0.531 nan 8.240 nan 0.000 0.538 192 T N -1.876 112.683 114.554 0.009 0.000 2.896 192 T HA 0.512 4.862 4.350 0.000 0.000 0.297 192 T C 0.540 175.158 174.700 -0.137 0.000 1.108 192 T CA -0.769 61.302 62.100 -0.049 0.000 1.004 192 T CB 2.416 71.269 68.868 -0.025 0.000 1.159 192 T HN -0.041 nan 8.240 nan 0.000 0.499 193 E N 0.387 120.490 120.200 -0.162 0.000 2.085 193 E HA -0.178 4.173 4.350 0.000 0.000 0.194 193 E C 1.190 177.694 176.600 -0.160 0.000 0.994 193 E CA 1.538 57.806 56.400 -0.219 0.000 0.801 193 E CB -0.014 29.591 29.700 -0.158 0.000 0.743 193 E HN 0.631 nan 8.360 nan 0.000 0.453 194 D N 0.227 120.573 120.400 -0.090 0.000 2.117 194 D HA -0.169 4.471 4.640 0.000 0.000 0.198 194 D C 1.903 178.181 176.300 -0.036 0.000 0.982 194 D CA 0.883 54.850 54.000 -0.054 0.000 0.828 194 D CB -0.226 40.555 40.800 -0.031 0.000 0.967 194 D HN 0.174 nan 8.370 nan 0.000 0.464 195 Q N 0.264 120.050 119.800 -0.024 0.000 2.084 195 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 195 Q C 2.032 178.054 176.000 0.037 0.000 0.978 195 Q CA 1.551 57.366 55.803 0.021 0.000 0.844 195 Q CB -0.030 28.734 28.738 0.044 0.000 0.898 195 Q HN 0.190 nan 8.270 nan 0.000 0.426 196 A N 1.114 123.914 122.820 -0.033 0.000 1.877 196 A HA -0.208 4.113 4.320 0.000 0.000 0.216 196 A C 2.074 179.658 177.584 -0.000 0.000 1.186 196 A CA 1.509 53.526 52.037 -0.032 0.000 0.620 196 A CB -0.509 18.174 19.000 -0.529 0.000 0.822 196 A HN 0.354 nan 8.150 nan 0.000 0.443 197 R N -0.640 119.820 120.500 -0.068 0.000 2.073 197 R HA -0.099 4.242 4.340 0.000 0.000 0.234 197 R C 2.548 178.859 176.300 0.019 0.000 1.134 197 R CA 1.261 57.346 56.100 -0.025 0.000 0.952 197 R CB -0.569 29.703 30.300 -0.048 0.000 0.850 197 R HN 0.515 nan 8.270 nan 0.000 0.433 198 A N 1.355 124.187 122.820 0.020 0.000 1.908 198 A HA -0.234 4.086 4.320 0.000 0.000 0.218 198 A C 2.181 179.800 177.584 0.059 0.000 1.181 198 A CA 1.668 53.725 52.037 0.032 0.000 0.627 198 A CB -0.527 18.492 19.000 0.031 0.000 0.818 198 A HN 0.262 nan 8.150 nan 0.000 0.445 199 R N -1.390 119.171 120.500 0.103 0.000 2.081 199 R HA -0.115 4.225 4.340 0.000 0.000 0.235 199 R C 2.049 178.432 176.300 0.139 0.000 1.131 199 R CA 1.826 58.021 56.100 0.158 0.000 0.960 199 R CB -0.246 30.199 30.300 0.240 0.000 0.856 199 R HN 0.407 nan 8.270 nan 0.000 0.436 200 M N 0.343 120.022 119.600 0.132 0.000 2.175 200 M HA -0.093 4.388 4.480 0.000 0.000 0.264 200 M C 1.764 178.097 176.300 0.056 0.000 1.063 200 M CA 1.596 56.961 55.300 0.109 0.000 1.119 200 M CB -0.665 32.012 32.600 0.128 0.000 1.377 200 M HN 0.200 nan 8.290 nan 0.000 0.415 201 E N 0.270 120.494 120.200 0.040 0.000 2.152 201 E HA -0.118 4.232 4.350 0.000 0.000 0.192 201 E C 2.055 178.654 176.600 -0.001 0.000 0.983 201 E CA 1.418 57.828 56.400 0.016 0.000 0.818 201 E CB -0.006 29.700 29.700 0.011 0.000 0.758 201 E HN 0.561 nan 8.360 nan 0.000 0.467 202 S N -0.097 115.600 115.700 -0.005 0.000 2.383 202 S HA -0.140 4.330 4.470 0.000 0.000 0.229 202 S C 1.941 176.500 174.600 -0.068 0.000 1.030 202 S CA 1.041 59.216 58.200 -0.042 0.000 1.002 202 S CB -0.688 62.475 63.200 -0.061 0.000 0.829 202 S HN 0.404 nan 8.310 nan 0.000 0.467 203 G N 1.040 109.810 108.800 -0.051 0.000 2.187 203 G HA2 -0.406 3.555 3.960 0.000 0.000 0.261 203 G HA3 -0.406 3.555 3.960 0.000 0.000 0.261 203 G C 0.590 175.409 174.900 -0.134 0.000 1.000 203 G CA 0.773 45.834 45.100 -0.066 0.000 0.718 203 G HN 0.678 nan 8.290 nan 0.000 0.519 204 Q N -1.374 118.283 119.800 -0.237 0.000 2.167 204 Q HA 0.053 4.393 4.340 0.000 0.000 0.202 204 Q C 0.350 176.047 176.000 -0.506 0.000 0.970 204 Q CA 0.917 56.441 55.803 -0.465 0.000 0.855 204 Q CB 0.043 28.307 28.738 -0.790 0.000 0.911 204 Q HN 0.713 nan 8.270 nan 0.000 0.438 205 Y N -0.570 119.674 120.300 -0.093 0.000 2.536 205 Y HA 0.427 4.977 4.550 0.000 0.000 0.347 205 Y C -0.292 175.458 175.900 -0.249 0.000 1.000 205 Y CA -1.435 56.565 58.100 -0.166 0.000 1.051 205 Y CB 1.196 39.589 38.460 -0.111 0.000 1.259 205 Y HN -0.189 nan 8.280 nan 0.000 0.468 206 R N 1.184 121.508 120.500 -0.294 0.000 2.640 206 R HA 0.328 4.668 4.340 0.000 0.000 0.270 206 R C -0.460 175.653 176.300 -0.311 0.000 1.024 206 R CA 0.286 56.093 56.100 -0.489 0.000 1.085 206 R CB 0.556 30.169 30.300 -1.145 0.000 0.963 206 R HN 0.593 nan 8.270 nan 0.000 0.426 207 S N 1.813 117.448 115.700 -0.108 0.000 2.533 207 S HA 0.348 4.818 4.470 0.000 0.000 0.271 207 S C -0.471 174.083 174.600 -0.077 0.000 1.143 207 S CA -0.707 57.483 58.200 -0.018 0.000 0.891 207 S CB 1.211 64.414 63.200 0.004 0.000 1.105 207 S HN 0.400 nan 8.310 nan 0.000 0.468 208 L N 2.555 123.647 121.223 -0.218 0.000 2.537 208 L HA 0.610 4.951 4.340 0.000 0.000 0.224 208 L C 0.442 177.107 176.870 -0.342 0.000 1.065 208 L CA 0.878 55.508 54.840 -0.349 0.000 0.860 208 L CB 0.073 41.725 42.059 -0.677 0.000 1.086 208 L HN 0.725 nan 8.230 nan 0.000 0.482 209 D N -2.967 117.179 120.400 -0.423 0.000 2.713 209 D HA 0.060 4.700 4.640 0.000 0.000 0.306 209 D C 0.173 176.257 176.300 -0.360 0.000 1.299 209 D CA -0.416 53.322 54.000 -0.436 0.000 0.823 209 D CB 0.298 40.634 40.800 -0.773 0.000 1.353 209 D HN -0.025 nan 8.370 nan 0.000 0.447 210 W N 0.935 122.207 121.300 -0.047 0.000 2.465 210 W HA 0.013 4.673 4.660 0.000 0.000 0.268 210 W C 1.127 177.722 176.519 0.126 0.000 1.242 210 W CA 0.395 57.785 57.345 0.074 0.000 1.248 210 W CB -0.814 28.733 29.460 0.144 0.000 1.118 210 W HN 0.498 nan 8.180 nan 0.000 0.587 211 W N -1.435 119.510 121.300 -0.592 0.000 3.278 211 W HA 0.361 5.022 4.660 0.002 0.000 0.308 211 W C -0.480 175.944 176.519 -0.158 0.000 1.253 211 W CA -0.846 56.198 57.345 -0.503 0.000 1.759 211 W CB -1.469 27.373 29.460 -1.030 0.000 1.093 211 W HN -0.149 nan 8.180 nan 0.000 0.648 212 F N 2.323 121.887 119.950 -0.643 0.000 2.809 212 F HA 0.450 4.977 4.527 0.000 0.000 0.369 212 F C -0.860 174.820 175.800 -0.200 0.000 1.225 212 F CA -0.386 57.317 58.000 -0.494 0.000 1.201 212 F CB 0.138 38.552 39.000 -0.976 0.000 1.527 212 F HN -0.322 nan 8.300 nan 0.000 0.565 213 C N 4.018 123.461 119.300 0.239 0.000 2.529 213 C HA 0.668 5.128 4.460 0.000 0.000 0.329 213 C C -0.836 174.302 174.990 0.247 0.000 1.194 213 C CA -0.504 58.621 59.018 0.179 0.000 1.779 213 C CB 1.354 29.081 27.740 -0.021 0.000 2.322 213 C HN 0.878 nan 8.230 nan 0.000 0.500 214 W N 1.592 122.888 121.300 -0.006 0.000 3.005 214 W HA 0.656 5.316 4.660 -0.000 0.000 0.343 214 W C -1.732 174.825 176.519 0.063 0.000 1.243 214 W CA -0.769 56.573 57.345 -0.004 0.000 1.186 214 W CB 0.707 30.231 29.460 0.108 0.000 1.453 214 W HN 0.725 nan 8.180 nan 0.000 0.575 215 D N -0.626 119.920 120.400 0.243 0.000 2.895 215 D HA 0.484 5.124 4.640 0.000 0.000 0.320 215 D C -0.662 175.821 176.300 0.304 0.000 1.249 215 D CA -0.447 53.618 54.000 0.108 0.000 0.997 215 D CB 1.168 42.053 40.800 0.142 0.000 1.430 215 D HN 0.292 nan 8.370 nan 0.000 0.558 216 T N -2.388 112.286 114.554 0.200 0.000 3.466 216 T HA 0.434 4.784 4.350 0.000 0.000 0.297 216 T C -1.958 172.841 174.700 0.165 0.000 1.640 216 T CA -0.919 61.324 62.100 0.238 0.000 1.631 216 T CB 0.752 69.759 68.868 0.233 0.000 0.928 216 T HN 0.275 nan 8.240 nan 0.000 0.688 217 P HA 0.303 nan 4.420 nan 0.000 0.240 217 P C 0.607 177.971 177.300 0.107 0.000 1.190 217 P CA -0.075 63.090 63.100 0.109 0.000 0.781 217 P CB 0.029 31.785 31.700 0.092 0.000 0.931 218 A N 1.268 124.177 122.820 0.148 0.000 2.440 218 A HA 0.392 4.712 4.320 0.000 0.000 0.251 218 A C 0.863 178.527 177.584 0.132 0.000 1.089 218 A CA -0.108 52.026 52.037 0.161 0.000 0.779 218 A CB -0.158 19.019 19.000 0.295 0.000 1.022 218 A HN 0.331 nan 8.150 nan 0.000 0.492 219 S N 2.236 117.995 115.700 0.098 0.000 2.576 219 S HA 0.088 4.558 4.470 0.000 0.000 0.272 219 S C 1.248 175.885 174.600 0.061 0.000 1.352 219 S CA 0.277 58.517 58.200 0.067 0.000 1.021 219 S CB 0.525 63.752 63.200 0.047 0.000 0.887 219 S HN 0.813 nan 8.310 nan 0.000 0.542 220 R N 0.660 121.180 120.500 0.034 0.000 2.103 220 R HA -0.157 4.183 4.340 0.000 0.000 0.242 220 R C 1.220 177.514 176.300 -0.009 0.000 1.142 220 R CA 2.195 58.300 56.100 0.009 0.000 0.960 220 R CB -0.577 29.722 30.300 -0.000 0.000 0.858 220 R HN 0.780 nan 8.270 nan 0.000 0.439 221 D N 0.337 120.734 120.400 -0.005 0.000 2.117 221 D HA -0.147 4.493 4.640 0.000 0.000 0.197 221 D C 1.483 177.767 176.300 -0.026 0.000 0.987 221 D CA 1.227 55.213 54.000 -0.022 0.000 0.829 221 D CB -0.322 40.469 40.800 -0.015 0.000 0.961 221 D HN 0.258 nan 8.370 nan 0.000 0.460 222 D N 0.013 120.425 120.400 0.019 0.000 2.117 222 D HA -0.085 4.556 4.640 0.000 0.000 0.198 222 D C 2.345 178.684 176.300 0.066 0.000 0.982 222 D CA 0.396 54.431 54.000 0.059 0.000 0.828 222 D CB -0.248 40.624 40.800 0.120 0.000 0.967 222 D HN 0.056 nan 8.370 nan 0.000 0.464 223 V N 1.490 121.434 119.914 0.050 0.000 2.287 223 V HA -0.249 3.871 4.120 0.000 0.000 0.248 223 V C 2.310 178.282 176.094 -0.204 0.000 1.053 223 V CA 1.779 64.011 62.300 -0.113 0.000 1.027 223 V CB -0.472 31.291 31.823 -0.101 0.000 0.646 223 V HN 0.203 nan 8.190 nan 0.000 0.447 224 E N -0.458 119.656 120.200 -0.144 0.000 2.106 224 E HA -0.248 4.102 4.350 0.000 0.000 0.192 224 E C 2.267 178.728 176.600 -0.232 0.000 0.984 224 E CA 1.194 57.493 56.400 -0.169 0.000 0.806 224 E CB -0.100 29.529 29.700 -0.118 0.000 0.750 224 E HN 0.712 nan 8.360 nan 0.000 0.458 225 E N 0.864 120.921 120.200 -0.238 0.000 2.031 225 E HA -0.229 4.121 4.350 0.000 0.000 0.193 225 E C 2.089 178.282 176.600 -0.678 0.000 0.994 225 E CA 1.103 57.262 56.400 -0.402 0.000 0.800 225 E CB -0.089 29.442 29.700 -0.281 0.000 0.752 225 E HN 0.205 nan 8.360 nan 0.000 0.447 226 A N 1.356 123.944 122.820 -0.388 0.000 1.908 226 A HA -0.223 4.097 4.320 0.000 0.000 0.218 226 A C 2.239 179.655 177.584 -0.280 0.000 1.181 226 A CA 1.744 53.631 52.037 -0.251 0.000 0.627 226 A CB -0.616 18.362 19.000 -0.037 0.000 0.818 226 A HN 0.236 nan 8.150 nan 0.000 0.445 227 R N -0.890 119.423 120.500 -0.311 0.000 2.115 227 R HA -0.084 4.256 4.340 0.000 0.000 0.230 227 R C 2.438 178.619 176.300 -0.197 0.000 1.111 227 R CA 1.293 57.249 56.100 -0.239 0.000 0.976 227 R CB -0.228 29.931 30.300 -0.236 0.000 0.870 227 R HN 0.577 nan 8.270 nan 0.000 0.445 228 R N -0.484 119.854 120.500 -0.271 0.000 2.091 228 R HA -0.198 4.142 4.340 0.000 0.000 0.238 228 R C 1.855 178.067 176.300 -0.146 0.000 1.136 228 R CA 2.012 57.972 56.100 -0.234 0.000 0.959 228 R CB -0.369 29.744 30.300 -0.311 0.000 0.856 228 R HN 0.367 nan 8.270 nan 0.000 0.437 229 Y N 0.390 120.639 120.300 -0.084 0.000 2.128 229 Y HA -0.275 4.275 4.550 0.000 0.000 0.284 229 Y C 2.326 178.183 175.900 -0.072 0.000 1.154 229 Y CA 0.936 58.985 58.100 -0.086 0.000 1.149 229 Y CB -0.201 38.203 38.460 -0.093 0.000 0.976 229 Y HN 0.075 nan 8.280 nan 0.000 0.505 230 L N -0.282 120.989 121.223 0.081 0.000 2.056 230 L HA -0.203 4.138 4.340 0.000 0.000 0.207 230 L C 2.632 179.500 176.870 -0.003 0.000 1.078 230 L CA 1.303 56.157 54.840 0.024 0.000 0.749 230 L CB -0.499 41.554 42.059 -0.010 0.000 0.901 230 L HN 0.153 nan 8.230 nan 0.000 0.433 231 R N 0.532 121.015 120.500 -0.027 0.000 2.091 231 R HA -0.217 4.124 4.340 0.000 0.000 0.238 231 R C 2.484 178.776 176.300 -0.014 0.000 1.136 231 R CA 1.624 57.706 56.100 -0.031 0.000 0.959 231 R CB -0.209 30.060 30.300 -0.052 0.000 0.856 231 R HN 0.164 nan 8.270 nan 0.000 0.437 232 R N -0.172 120.328 120.500 -0.000 0.000 2.081 232 R HA -0.109 4.232 4.340 0.000 0.000 0.235 232 R C 2.098 178.401 176.300 0.005 0.000 1.131 232 R CA 1.534 57.639 56.100 0.009 0.000 0.960 232 R CB -0.350 29.969 30.300 0.031 0.000 0.856 232 R HN 0.347 nan 8.270 nan 0.000 0.436 233 A N 0.567 123.391 122.820 0.007 0.000 1.940 233 A HA -0.126 4.194 4.320 0.000 0.000 0.219 233 A C 2.281 179.862 177.584 -0.005 0.000 1.176 233 A CA 1.784 53.818 52.037 -0.005 0.000 0.631 233 A CB -0.691 18.308 19.000 -0.002 0.000 0.814 233 A HN 0.541 nan 8.150 nan 0.000 0.446 234 A N -0.706 122.111 122.820 -0.005 0.000 2.067 234 A HA 0.074 4.394 4.320 0.000 0.000 0.217 234 A C 1.144 178.724 177.584 -0.006 0.000 1.156 234 A CA 0.746 52.779 52.037 -0.006 0.000 0.683 234 A CB -0.237 18.757 19.000 -0.011 0.000 0.808 234 A HN 0.624 nan 8.150 nan 0.000 0.455 235 E N 1.068 121.265 120.200 -0.006 0.000 2.259 235 E HA 0.177 4.527 4.350 0.000 0.000 0.281 235 E C -0.248 176.352 176.600 -0.000 0.000 1.037 235 E CA -0.565 55.833 56.400 -0.004 0.000 0.854 235 E CB 0.447 30.144 29.700 -0.005 0.000 1.051 235 E HN 0.223 nan 8.360 nan 0.000 0.409 236 K N 5.597 125.998 120.400 0.001 0.000 2.379 236 K HA 0.188 4.508 4.320 0.000 0.000 0.284 236 K C -2.215 174.390 176.600 0.009 0.000 1.044 236 K CA -1.541 54.749 56.287 0.005 0.000 0.974 236 K CB 0.514 33.018 32.500 0.006 0.000 0.962 236 K HN 0.387 nan 8.250 nan 0.000 0.474 237 P HA -0.011 nan 4.420 nan 0.000 0.265 237 P C -0.238 177.074 177.300 0.019 0.000 1.193 237 P CA 0.025 63.136 63.100 0.018 0.000 0.765 237 P CB 0.992 32.707 31.700 0.025 0.000 0.823 238 A N 3.948 126.779 122.820 0.018 0.000 1.968 238 A HA -0.073 4.247 4.320 0.000 0.000 0.217 238 A C 0.684 178.282 177.584 0.023 0.000 1.169 238 A CA 1.242 53.290 52.037 0.017 0.000 0.638 238 A CB -0.495 18.513 19.000 0.013 0.000 0.812 238 A HN 0.654 nan 8.150 nan 0.000 0.446 239 K N -0.512 119.904 120.400 0.028 0.000 2.427 239 K HA 0.697 5.018 4.320 0.000 0.000 0.252 239 K C -1.314 175.314 176.600 0.046 0.000 0.931 239 K CA -0.739 55.569 56.287 0.036 0.000 0.793 239 K CB 1.636 34.154 32.500 0.030 0.000 1.211 239 K HN 0.083 nan 8.250 nan 0.000 0.426 240 L N 3.728 124.990 121.223 0.064 0.000 2.375 240 L HA 0.259 4.599 4.340 0.000 0.000 0.271 240 L C 1.295 178.223 176.870 0.098 0.000 1.107 240 L CA -0.832 54.060 54.840 0.087 0.000 0.806 240 L CB 0.828 42.954 42.059 0.112 0.000 1.146 240 L HN 0.663 nan 8.230 nan 0.000 0.447 241 L N 1.472 122.758 121.223 0.105 0.000 2.201 241 L HA -0.217 4.123 4.340 0.000 0.000 0.212 241 L C 2.079 179.019 176.870 0.116 0.000 1.105 241 L CA 1.111 56.007 54.840 0.093 0.000 0.775 241 L CB -0.391 41.723 42.059 0.092 0.000 0.913 241 L HN 0.637 nan 8.230 nan 0.000 0.440 242 Y N 1.487 121.816 120.300 0.049 0.000 2.128 242 Y HA -0.202 4.348 4.550 0.000 0.000 0.284 242 Y C 1.567 177.491 175.900 0.039 0.000 1.154 242 Y CA 0.861 58.993 58.100 0.054 0.000 1.149 242 Y CB -0.186 38.310 38.460 0.059 0.000 0.976 242 Y HN 0.184 nan 8.280 nan 0.000 0.505 243 E N 0.000 120.278 120.200 0.130 0.000 2.725 243 E HA 0.000 4.350 4.350 0.000 0.000 0.291 243 E CA 0.000 56.423 56.400 0.038 0.000 0.976 243 E CB 0.000 29.745 29.700 0.075 0.000 0.812 243 E HN 0.000 nan 8.360 nan 0.000 0.440