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 2ik7_1_B DATA FIRST_RESID 1 DATA SEQUENCE TYTTRQIGAK NTLEYKVYIE KDGKPVSAFH DIPLYADKEN NIFNMVVEIP DATA SEQUENCE RWTNAKLEIT KEETLNPIIQ DTKKGKLRFV RNCFPHHGYI HNYGAFPQTW DATA SEQUENCE EDPNVSHPET KAVGDNDPIN VLEIGETIAY TGQVKQVKAL GIMALLDEGE DATA SEQUENCE TDWKVIAIDI NDPLAPKLND IEDVEKYFPG LLRATNEWFR IYKIPDGKPE DATA SEQUENCE NQFAFSGEAK NKKYALDIIK ETHDSWKQLI AGKSSDSKGI DLTNVTLPDT DATA SEQUENCE PTYSKAASDA IPPASLKADA PIDKSIDKWF FI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.552 174.700 -0.247 0.000 1.109 1 T CA 0.000 61.977 62.100 -0.205 0.000 1.349 1 T CB 0.000 68.827 68.868 -0.068 0.000 0.612 2 Y N 2.450 122.777 120.300 0.045 0.000 2.313 2 Y HA 0.600 5.145 4.550 -0.007 0.000 0.332 2 Y C 1.424 177.372 175.900 0.080 0.000 1.071 2 Y CA -0.421 57.713 58.100 0.056 0.000 1.169 2 Y CB 1.171 39.660 38.460 0.047 0.000 1.192 2 Y HN 0.801 nan 8.280 nan 0.000 0.487 3 T N -1.925 112.777 114.554 0.247 0.000 2.858 3 T HA 0.774 5.120 4.350 -0.007 0.000 0.285 3 T C -0.251 174.562 174.700 0.189 0.000 1.052 3 T CA -1.016 61.197 62.100 0.189 0.000 1.009 3 T CB 1.596 70.531 68.868 0.112 0.000 1.241 3 T HN 0.515 nan 8.240 nan 0.000 0.542 4 T N -1.242 113.408 114.554 0.160 0.000 2.912 4 T HA 0.690 5.036 4.350 -0.007 0.000 0.288 4 T C -0.594 174.169 174.700 0.105 0.000 1.030 4 T CA -1.048 61.137 62.100 0.143 0.000 1.020 4 T CB 1.750 70.716 68.868 0.163 0.000 1.056 4 T HN 0.900 nan 8.240 nan 0.000 0.480 5 R N 1.607 122.175 120.500 0.113 0.000 2.435 5 R HA 0.362 4.698 4.340 -0.007 0.000 0.308 5 R C -0.839 175.517 176.300 0.093 0.000 0.975 5 R CA -0.525 55.632 56.100 0.095 0.000 0.867 5 R CB 1.296 31.651 30.300 0.091 0.000 1.171 5 R HN 0.848 nan 8.270 nan 0.000 0.470 6 Q N 5.713 125.543 119.800 0.049 0.000 2.271 6 Q HA 0.351 4.687 4.340 -0.007 0.000 0.258 6 Q C -0.800 175.211 176.000 0.017 0.000 0.936 6 Q CA -0.679 55.121 55.803 -0.006 0.000 0.909 6 Q CB 1.226 29.984 28.738 0.033 0.000 1.253 6 Q HN 0.566 nan 8.270 nan 0.000 0.440 7 I N 4.120 124.680 120.570 -0.016 0.000 2.354 7 I HA 0.506 4.672 4.170 -0.007 0.000 0.292 7 I C 0.808 176.949 176.117 0.040 0.000 0.989 7 I CA 0.187 61.503 61.300 0.026 0.000 1.188 7 I CB 0.534 38.568 38.000 0.056 0.000 1.342 7 I HN 1.002 nan 8.210 nan 0.000 0.457 8 G N 5.104 113.954 108.800 0.084 0.000 2.693 8 G HA2 -0.014 3.942 3.960 -0.007 0.000 0.226 8 G HA3 -0.014 3.942 3.960 -0.007 0.000 0.226 8 G C -0.477 174.536 174.900 0.189 0.000 1.354 8 G CA -0.203 44.972 45.100 0.125 0.000 0.873 8 G HN 1.029 nan 8.290 nan 0.000 0.562 9 A N -0.222 122.712 122.820 0.189 0.000 2.312 9 A HA 0.742 5.058 4.320 -0.007 0.000 0.326 9 A C 0.527 178.207 177.584 0.161 0.000 1.172 9 A CA 0.532 52.666 52.037 0.161 0.000 0.821 9 A CB 1.030 20.085 19.000 0.092 0.000 1.166 9 A HN 1.059 nan 8.150 nan 0.000 0.493 10 K N 1.642 122.055 120.400 0.021 0.000 2.414 10 K HA 0.046 4.362 4.320 -0.007 0.000 0.272 10 K C -0.154 176.308 176.600 -0.230 0.000 0.993 10 K CA 0.399 56.420 56.287 -0.443 0.000 0.964 10 K CB 0.059 32.346 32.500 -0.355 0.000 0.925 10 K HN 0.774 nan 8.250 nan 0.000 0.487 11 N N 0.606 119.130 118.700 -0.293 0.000 2.818 11 N HA -0.160 4.576 4.740 -0.007 0.000 0.250 11 N C -0.920 174.616 175.510 0.044 0.000 1.108 11 N CA 1.495 54.532 53.050 -0.021 0.000 0.745 11 N CB -1.895 36.663 38.487 0.119 0.000 1.104 11 N HN 0.846 nan 8.380 nan 0.000 0.557 12 T N -3.625 110.939 114.554 0.017 0.000 2.901 12 T HA 0.669 5.014 4.350 -0.007 0.000 0.293 12 T C 1.366 176.116 174.700 0.083 0.000 1.084 12 T CA -0.972 61.170 62.100 0.070 0.000 1.008 12 T CB 1.575 70.495 68.868 0.087 0.000 1.170 12 T HN -0.040 nan 8.240 nan 0.000 0.509 13 L N 0.095 121.362 121.223 0.074 0.000 2.201 13 L HA -0.004 4.332 4.340 -0.007 0.000 0.212 13 L C 2.368 179.289 176.870 0.084 0.000 1.105 13 L CA 1.315 56.195 54.840 0.067 0.000 0.775 13 L CB -0.453 41.638 42.059 0.053 0.000 0.913 13 L HN 0.728 nan 8.230 nan 0.000 0.440 14 E N -1.140 119.119 120.200 0.099 0.000 2.358 14 E HA -0.110 4.236 4.350 -0.007 0.000 0.195 14 E C 0.201 176.876 176.600 0.125 0.000 1.010 14 E CA -0.002 56.455 56.400 0.096 0.000 0.856 14 E CB -0.089 29.663 29.700 0.087 0.000 0.795 14 E HN 0.318 nan 8.360 nan 0.000 0.504 15 Y N 2.194 122.505 120.300 0.018 0.000 2.620 15 Y HA 0.008 4.554 4.550 -0.005 0.000 0.330 15 Y C -0.290 175.605 175.900 -0.007 0.000 1.186 15 Y CA 0.259 58.368 58.100 0.014 0.000 1.467 15 Y CB 0.312 38.778 38.460 0.010 0.000 1.262 15 Y HN -0.264 nan 8.280 nan 0.000 0.550 16 K N 5.172 125.273 120.400 -0.497 0.000 2.498 16 K HA 0.629 4.945 4.320 -0.007 0.000 0.254 16 K C -1.824 174.387 176.600 -0.647 0.000 0.933 16 K CA -1.099 54.878 56.287 -0.517 0.000 0.806 16 K CB 2.604 34.958 32.500 -0.244 0.000 1.301 16 K HN 0.388 nan 8.250 nan 0.000 0.432 17 V N 3.193 122.761 119.914 -0.577 0.000 2.483 17 V HA 0.355 4.470 4.120 -0.007 0.000 0.297 17 V C -1.348 174.573 176.094 -0.287 0.000 1.027 17 V CA -0.852 61.249 62.300 -0.332 0.000 0.855 17 V CB 0.832 32.514 31.823 -0.235 0.000 0.995 17 V HN 0.596 nan 8.190 nan 0.000 0.424 18 Y N 4.159 124.413 120.300 -0.077 0.000 2.352 18 Y HA 0.594 5.139 4.550 -0.007 0.000 0.326 18 Y C 0.478 176.378 175.900 -0.001 0.000 1.166 18 Y CA -0.755 57.326 58.100 -0.032 0.000 1.182 18 Y CB 1.340 39.791 38.460 -0.015 0.000 1.216 18 Y HN 0.438 nan 8.280 nan 0.000 0.474 19 I N 2.828 123.490 120.570 0.153 0.000 2.396 19 I HA 0.220 4.386 4.170 -0.007 0.000 0.292 19 I C -0.284 175.945 176.117 0.187 0.000 0.999 19 I CA -0.333 61.045 61.300 0.130 0.000 1.310 19 I CB 0.898 38.912 38.000 0.023 0.000 1.404 19 I HN 0.573 nan 8.210 nan 0.000 0.496 20 E N 5.714 126.039 120.200 0.208 0.000 2.195 20 E HA 0.419 4.765 4.350 -0.007 0.000 0.271 20 E C -0.859 175.888 176.600 0.244 0.000 0.923 20 E CA -0.993 55.517 56.400 0.184 0.000 0.790 20 E CB 2.613 32.385 29.700 0.119 0.000 1.155 20 E HN 0.365 nan 8.360 nan 0.000 0.402 21 K N 2.260 122.755 120.400 0.160 0.000 2.292 21 K HA 0.120 4.436 4.320 -0.007 0.000 0.257 21 K C -0.955 175.643 176.600 -0.003 0.000 0.940 21 K CA -0.435 55.864 56.287 0.020 0.000 0.811 21 K CB 0.852 33.346 32.500 -0.010 0.000 1.120 21 K HN 0.447 nan 8.250 nan 0.000 0.428 22 D N 3.232 123.607 120.400 -0.041 0.000 2.751 22 D HA -0.206 4.430 4.640 -0.007 0.000 0.233 22 D C 0.597 176.895 176.300 -0.003 0.000 1.149 22 D CA 1.574 55.560 54.000 -0.024 0.000 0.682 22 D CB -1.301 39.486 40.800 -0.022 0.000 1.068 22 D HN 1.097 nan 8.370 nan 0.000 0.429 23 G N -0.480 108.326 108.800 0.011 0.000 2.155 23 G HA2 -0.366 3.590 3.960 -0.007 0.000 0.257 23 G HA3 -0.366 3.590 3.960 -0.007 0.000 0.257 23 G C 0.173 175.079 174.900 0.011 0.000 0.983 23 G CA 0.877 45.986 45.100 0.015 0.000 0.676 23 G HN 0.500 nan 8.290 nan 0.000 0.528 24 K N 0.627 121.038 120.400 0.018 0.000 2.345 24 K HA 0.481 4.796 4.320 -0.007 0.000 0.255 24 K C -2.736 173.883 176.600 0.032 0.000 0.934 24 K CA -2.336 53.955 56.287 0.007 0.000 0.801 24 K CB 2.438 34.939 32.500 0.001 0.000 1.137 24 K HN -0.102 nan 8.250 nan 0.000 0.424 25 P HA -0.124 nan 4.420 nan 0.000 0.263 25 P C -0.683 176.668 177.300 0.085 0.000 1.175 25 P CA -0.137 62.990 63.100 0.044 0.000 0.761 25 P CB 0.467 32.114 31.700 -0.087 0.000 0.794 26 V N 0.242 120.242 119.914 0.142 0.000 3.113 26 V HA 0.623 4.738 4.120 -0.007 0.000 0.316 26 V C -0.010 176.181 176.094 0.161 0.000 1.125 26 V CA -1.076 61.315 62.300 0.152 0.000 1.026 26 V CB 1.928 33.860 31.823 0.183 0.000 1.080 26 V HN 0.414 nan 8.190 nan 0.000 0.444 27 S N 1.360 117.157 115.700 0.161 0.000 2.488 27 S HA 0.460 4.926 4.470 -0.007 0.000 0.278 27 S C 1.339 175.987 174.600 0.082 0.000 1.259 27 S CA 0.087 58.372 58.200 0.142 0.000 1.061 27 S CB 0.572 63.887 63.200 0.192 0.000 0.910 27 S HN 1.705 nan 8.310 nan 0.000 0.491 28 A N 5.849 128.691 122.820 0.036 0.000 2.067 28 A HA 0.045 4.361 4.320 -0.007 0.000 0.219 28 A C 1.609 179.184 177.584 -0.015 0.000 1.158 28 A CA 0.896 52.916 52.037 -0.029 0.000 0.661 28 A CB -0.533 18.424 19.000 -0.070 0.000 0.801 28 A HN 0.880 nan 8.150 nan 0.000 0.452 29 F N -0.123 119.682 119.950 -0.242 0.000 2.220 29 F HA 0.081 4.604 4.527 -0.007 0.000 0.290 29 F C 1.993 177.632 175.800 -0.268 0.000 1.080 29 F CA 1.563 59.351 58.000 -0.353 0.000 1.318 29 F CB -0.658 37.979 39.000 -0.605 0.000 1.063 29 F HN 0.447 nan 8.300 nan 0.000 0.498 30 H N -2.164 117.039 119.070 0.221 0.000 2.681 30 H HA 0.131 4.683 4.556 -0.007 0.000 0.268 30 H C 1.006 176.445 175.328 0.186 0.000 0.967 30 H CA 0.635 56.820 56.048 0.229 0.000 1.233 30 H CB 0.501 30.401 29.762 0.228 0.000 1.445 30 H HN 0.075 nan 8.280 nan 0.000 0.494 31 D N 0.465 121.003 120.400 0.229 0.000 2.389 31 D HA 0.112 4.747 4.640 -0.007 0.000 0.206 31 D C 0.153 176.532 176.300 0.132 0.000 1.055 31 D CA 0.274 54.393 54.000 0.200 0.000 0.856 31 D CB 0.939 41.861 40.800 0.204 0.000 0.957 31 D HN 0.286 nan 8.370 nan 0.000 0.509 32 I N 2.875 123.464 120.570 0.032 0.000 2.352 32 I HA 0.155 4.320 4.170 -0.007 0.000 0.290 32 I C -2.260 173.825 176.117 -0.052 0.000 1.036 32 I CA -1.947 59.326 61.300 -0.044 0.000 1.336 32 I CB 1.206 39.064 38.000 -0.237 0.000 1.407 32 I HN -0.378 nan 8.210 nan 0.000 0.497 33 P HA -0.053 nan 4.420 nan 0.000 0.265 33 P C 0.558 177.779 177.300 -0.132 0.000 1.193 33 P CA -0.245 62.840 63.100 -0.024 0.000 0.765 33 P CB 0.686 32.417 31.700 0.052 0.000 0.823 34 L N 4.490 125.560 121.223 -0.256 0.000 2.042 34 L HA -0.105 4.231 4.340 -0.007 0.000 0.210 34 L C 0.200 176.774 176.870 -0.494 0.000 1.076 34 L CA 1.809 56.374 54.840 -0.459 0.000 0.749 34 L CB -0.999 40.592 42.059 -0.780 0.000 0.893 34 L HN 0.269 nan 8.230 nan 0.000 0.432 35 Y N -1.116 119.053 120.300 -0.219 0.000 2.328 35 Y HA 0.500 5.046 4.550 -0.007 0.000 0.337 35 Y C 1.145 176.943 175.900 -0.170 0.000 1.008 35 Y CA -0.222 57.714 58.100 -0.274 0.000 1.129 35 Y CB 1.191 39.468 38.460 -0.304 0.000 1.185 35 Y HN 0.041 nan 8.280 nan 0.000 0.476 36 A N 1.549 124.350 122.820 -0.030 0.000 1.970 36 A HA -0.046 4.270 4.320 -0.007 0.000 0.216 36 A C 0.353 177.924 177.584 -0.021 0.000 1.170 36 A CA 1.573 53.606 52.037 -0.006 0.000 0.645 36 A CB 0.052 19.045 19.000 -0.011 0.000 0.816 36 A HN 0.657 nan 8.150 nan 0.000 0.447 37 D N -1.682 118.684 120.400 -0.056 0.000 2.337 37 D HA 0.220 4.856 4.640 -0.007 0.000 0.238 37 D C 0.456 176.656 176.300 -0.167 0.000 1.331 37 D CA -0.346 53.598 54.000 -0.093 0.000 0.967 37 D CB 0.965 41.713 40.800 -0.087 0.000 1.382 37 D HN -0.039 nan 8.370 nan 0.000 0.549 38 K N 2.010 122.264 120.400 -0.242 0.000 2.063 38 K HA -0.186 4.129 4.320 -0.007 0.000 0.208 38 K C 1.813 178.167 176.600 -0.409 0.000 1.048 38 K CA 2.596 58.550 56.287 -0.554 0.000 0.928 38 K CB -0.075 32.061 32.500 -0.606 0.000 0.713 38 K HN 0.392 nan 8.250 nan 0.000 0.442 39 E N 0.361 120.410 120.200 -0.251 0.000 2.153 39 E HA -0.145 4.201 4.350 -0.007 0.000 0.194 39 E C 1.297 177.802 176.600 -0.157 0.000 0.988 39 E CA 1.848 58.138 56.400 -0.184 0.000 0.811 39 E CB -0.892 28.732 29.700 -0.128 0.000 0.746 39 E HN 0.740 nan 8.360 nan 0.000 0.466 40 N N 0.252 118.859 118.700 -0.154 0.000 2.235 40 N HA 0.077 4.813 4.740 -0.007 0.000 0.209 40 N C -0.403 175.014 175.510 -0.155 0.000 1.122 40 N CA 0.086 53.062 53.050 -0.124 0.000 0.845 40 N CB 0.653 39.086 38.487 -0.091 0.000 1.004 40 N HN 0.197 nan 8.380 nan 0.000 0.499 41 N N 1.146 119.707 118.700 -0.233 0.000 2.727 41 N HA -0.165 4.571 4.740 -0.007 0.000 0.249 41 N C -1.064 174.136 175.510 -0.517 0.000 1.048 41 N CA 0.794 53.625 53.050 -0.365 0.000 0.714 41 N CB -0.773 37.610 38.487 -0.174 0.000 0.959 41 N HN 0.306 nan 8.380 nan 0.000 0.544 42 I N 0.909 121.244 120.570 -0.393 0.000 2.315 42 I HA 0.325 4.491 4.170 -0.007 0.000 0.291 42 I C 0.839 176.701 176.117 -0.425 0.000 1.006 42 I CA -0.266 60.858 61.300 -0.294 0.000 1.265 42 I CB -0.033 37.891 38.000 -0.127 0.000 1.387 42 I HN -0.091 nan 8.210 nan 0.000 0.475 43 F N 4.223 124.059 119.950 -0.190 0.000 2.470 43 F HA 0.399 4.922 4.527 -0.007 0.000 0.329 43 F C 0.907 176.582 175.800 -0.208 0.000 1.072 43 F CA -0.798 56.961 58.000 -0.403 0.000 0.989 43 F CB 0.921 39.384 39.000 -0.895 0.000 1.193 43 F HN 0.349 nan 8.300 nan 0.000 0.481 44 N N 2.773 121.459 118.700 -0.023 0.000 2.422 44 N HA 0.236 4.971 4.740 -0.007 0.000 0.264 44 N C -0.839 174.730 175.510 0.097 0.000 1.063 44 N CA -0.167 52.884 53.050 0.002 0.000 0.959 44 N CB 1.388 39.839 38.487 -0.060 0.000 1.087 44 N HN 0.630 nan 8.380 nan 0.000 0.483 45 M N 2.757 122.416 119.600 0.098 0.000 2.268 45 M HA 0.300 4.776 4.480 -0.007 0.000 0.344 45 M C -1.144 175.092 176.300 -0.107 0.000 1.106 45 M CA -0.752 54.581 55.300 0.055 0.000 1.010 45 M CB 1.035 33.624 32.600 -0.018 0.000 1.649 45 M HN 0.015 nan 8.290 nan 0.000 0.443 46 V N 6.118 125.938 119.914 -0.157 0.000 2.389 46 V HA 0.191 4.307 4.120 -0.007 0.000 0.264 46 V C -0.082 175.869 176.094 -0.237 0.000 1.049 46 V CA -0.585 61.591 62.300 -0.206 0.000 0.932 46 V CB 0.908 32.612 31.823 -0.199 0.000 1.011 46 V HN 0.675 nan 8.190 nan 0.000 0.475 47 V N 5.722 125.490 119.914 -0.242 0.000 2.508 47 V HA 0.165 4.281 4.120 -0.007 0.000 0.281 47 V C 0.961 176.941 176.094 -0.190 0.000 1.041 47 V CA 0.135 62.292 62.300 -0.239 0.000 1.016 47 V CB 1.002 32.666 31.823 -0.266 0.000 0.984 47 V HN 0.975 nan 8.190 nan 0.000 0.478 48 E N 3.942 124.041 120.200 -0.168 0.000 2.175 48 E HA 0.324 4.669 4.350 -0.007 0.000 0.195 48 E C -0.113 176.430 176.600 -0.095 0.000 0.934 48 E CA 0.398 56.734 56.400 -0.108 0.000 0.870 48 E CB 0.618 30.271 29.700 -0.079 0.000 0.838 48 E HN 0.585 nan 8.360 nan 0.000 0.474 49 I N 2.373 122.863 120.570 -0.132 0.000 2.439 49 I HA 0.285 4.451 4.170 -0.007 0.000 0.285 49 I C -2.625 173.383 176.117 -0.181 0.000 1.021 49 I CA -2.646 58.526 61.300 -0.214 0.000 1.091 49 I CB 2.094 39.774 38.000 -0.532 0.000 1.242 49 I HN -0.218 nan 8.210 nan 0.000 0.439 50 P HA 0.135 nan 4.420 nan 0.000 0.272 50 P C -0.466 176.755 177.300 -0.132 0.000 1.223 50 P CA -0.527 62.516 63.100 -0.095 0.000 0.784 50 P CB 0.560 32.247 31.700 -0.022 0.000 0.923 51 R N 2.493 122.870 120.500 -0.205 0.000 2.638 51 R HA -0.082 4.253 4.340 -0.007 0.000 0.268 51 R C -0.048 176.117 176.300 -0.224 0.000 1.006 51 R CA 0.397 56.271 56.100 -0.377 0.000 1.088 51 R CB -0.255 29.622 30.300 -0.704 0.000 0.950 51 R HN 0.535 nan 8.270 nan 0.000 0.419 52 W N 0.745 121.981 121.300 -0.106 0.000 3.456 52 W HA -0.253 4.405 4.660 -0.003 0.000 0.314 52 W C 0.029 176.334 176.519 -0.357 0.000 1.192 52 W CA 1.066 58.248 57.345 -0.272 0.000 0.654 52 W CB -2.825 26.506 29.460 -0.214 0.000 2.251 52 W HN 0.722 nan 8.180 nan 0.000 1.360 53 T N -2.914 111.654 114.554 0.023 0.000 2.938 53 T HA 0.631 4.977 4.350 -0.007 0.000 0.285 53 T C 0.989 175.790 174.700 0.167 0.000 1.028 53 T CA -0.125 62.004 62.100 0.048 0.000 1.005 53 T CB 2.349 71.246 68.868 0.048 0.000 1.157 53 T HN -0.025 nan 8.240 nan 0.000 0.550 54 N N -0.250 118.583 118.700 0.222 0.000 2.529 54 N HA 0.198 4.934 4.740 -0.007 0.000 0.231 54 N C 0.762 176.482 175.510 0.350 0.000 1.072 54 N CA 0.047 53.309 53.050 0.353 0.000 0.854 54 N CB 0.186 38.901 38.487 0.380 0.000 1.465 54 N HN 0.874 nan 8.380 nan 0.000 0.452 55 A N 2.288 125.285 122.820 0.296 0.000 2.561 55 A HA -0.042 4.274 4.320 -0.007 0.000 0.251 55 A C 0.693 178.222 177.584 -0.091 0.000 1.062 55 A CA 0.448 52.441 52.037 -0.074 0.000 0.761 55 A CB 0.076 19.006 19.000 -0.117 0.000 0.986 55 A HN -0.042 nan 8.150 nan 0.000 0.510 56 K N 4.234 124.551 120.400 -0.140 0.000 2.307 56 K HA 0.252 4.568 4.320 -0.007 0.000 0.240 56 K C -0.645 175.916 176.600 -0.065 0.000 1.214 56 K CA 0.151 56.416 56.287 -0.037 0.000 1.149 56 K CB -0.637 31.890 32.500 0.045 0.000 1.668 56 K HN 0.699 nan 8.250 nan 0.000 0.314 57 L N 3.440 124.622 121.223 -0.069 0.000 2.349 57 L HA 0.267 4.603 4.340 -0.007 0.000 0.275 57 L C 0.687 177.546 176.870 -0.017 0.000 1.115 57 L CA -0.089 54.739 54.840 -0.020 0.000 0.820 57 L CB 0.568 42.641 42.059 0.023 0.000 1.135 57 L HN 0.452 nan 8.230 nan 0.000 0.445 58 E N 2.711 122.902 120.200 -0.015 0.000 2.412 58 E HA 0.466 4.812 4.350 -0.007 0.000 0.279 58 E C -0.977 175.578 176.600 -0.075 0.000 0.984 58 E CA -1.026 55.352 56.400 -0.036 0.000 0.788 58 E CB 1.749 31.445 29.700 -0.007 0.000 1.277 58 E HN 0.343 nan 8.360 nan 0.000 0.455 59 I N 1.609 122.107 120.570 -0.121 0.000 2.845 59 I HA -0.024 4.142 4.170 -0.007 0.000 0.296 59 I C -0.033 176.006 176.117 -0.128 0.000 1.216 59 I CA 0.794 62.000 61.300 -0.156 0.000 1.438 59 I CB 0.386 38.244 38.000 -0.236 0.000 1.342 59 I HN 0.490 nan 8.210 nan 0.000 0.577 60 T N 7.075 121.569 114.554 -0.100 0.000 2.781 60 T HA 0.181 4.526 4.350 -0.007 0.000 0.305 60 T C 1.007 175.711 174.700 0.007 0.000 1.001 60 T CA -0.687 61.384 62.100 -0.048 0.000 0.950 60 T CB 0.869 69.705 68.868 -0.054 0.000 0.955 60 T HN 0.518 nan 8.240 nan 0.000 0.471 61 K N 1.827 122.251 120.400 0.040 0.000 2.147 61 K HA -0.106 4.210 4.320 -0.007 0.000 0.205 61 K C 1.215 177.920 176.600 0.174 0.000 1.049 61 K CA 1.253 57.643 56.287 0.172 0.000 0.936 61 K CB 0.184 32.805 32.500 0.203 0.000 0.722 61 K HN 0.443 nan 8.250 nan 0.000 0.446 62 E N 0.398 120.662 120.200 0.107 0.000 2.474 62 E HA 0.016 4.361 4.350 -0.007 0.000 0.195 62 E C -0.474 176.171 176.600 0.075 0.000 1.039 62 E CA 0.084 56.538 56.400 0.091 0.000 0.881 62 E CB 0.548 30.292 29.700 0.073 0.000 0.970 62 E HN 0.120 nan 8.360 nan 0.000 0.486 63 E N 0.229 120.473 120.200 0.072 0.000 2.183 63 E HA 0.223 4.569 4.350 -0.007 0.000 0.271 63 E C -0.837 175.819 176.600 0.093 0.000 0.919 63 E CA -0.672 55.766 56.400 0.064 0.000 0.781 63 E CB 0.958 30.674 29.700 0.026 0.000 1.140 63 E HN -0.189 nan 8.360 nan 0.000 0.402 64 T N 5.758 120.377 114.554 0.107 0.000 2.829 64 T HA 0.124 4.470 4.350 -0.007 0.000 0.293 64 T C 0.752 175.562 174.700 0.184 0.000 0.970 64 T CA 0.431 62.607 62.100 0.128 0.000 1.168 64 T CB -0.179 68.750 68.868 0.101 0.000 0.911 64 T HN 0.674 nan 8.240 nan 0.000 0.535 65 L N 1.715 123.044 121.223 0.176 0.000 4.759 65 L HA -0.271 4.065 4.340 -0.007 0.000 0.419 65 L C 0.488 177.445 176.870 0.144 0.000 1.093 65 L CA 0.205 55.164 54.840 0.199 0.000 1.037 65 L CB -2.277 39.935 42.059 0.256 0.000 2.095 65 L HN 0.890 nan 8.230 nan 0.000 0.739 66 N N -2.134 116.619 118.700 0.088 0.000 2.705 66 N HA -0.133 4.603 4.740 -0.007 0.000 0.255 66 N C -2.168 173.273 175.510 -0.115 0.000 1.008 66 N CA 0.670 53.726 53.050 0.011 0.000 0.742 66 N CB -0.786 37.739 38.487 0.063 0.000 0.906 66 N HN 0.445 nan 8.380 nan 0.000 0.541 67 P HA 0.076 nan 4.420 nan 0.000 0.272 67 P C 0.371 177.475 177.300 -0.327 0.000 1.230 67 P CA -0.007 62.764 63.100 -0.548 0.000 0.788 67 P CB 0.856 31.830 31.700 -1.211 0.000 0.949 68 I N 2.074 122.469 120.570 -0.290 0.000 2.441 68 I HA 0.234 4.400 4.170 -0.007 0.000 0.287 68 I C 0.653 176.673 176.117 -0.162 0.000 1.049 68 I CA 0.099 61.296 61.300 -0.172 0.000 1.381 68 I CB 0.029 37.961 38.000 -0.112 0.000 1.409 68 I HN 0.131 nan 8.210 nan 0.000 0.523 69 I N 5.323 125.852 120.570 -0.069 0.000 2.802 69 I HA 0.208 4.374 4.170 -0.007 0.000 0.298 69 I C -0.322 175.822 176.117 0.046 0.000 1.176 69 I CA -0.808 60.491 61.300 -0.001 0.000 1.025 69 I CB 2.232 40.208 38.000 -0.041 0.000 1.243 69 I HN 0.529 nan 8.210 nan 0.000 0.424 70 Q N 3.358 123.212 119.800 0.089 0.000 2.311 70 Q HA 0.023 4.358 4.340 -0.007 0.000 0.272 70 Q C -0.547 175.429 176.000 -0.041 0.000 1.012 70 Q CA -0.056 55.736 55.803 -0.019 0.000 0.891 70 Q CB 0.808 29.484 28.738 -0.102 0.000 1.201 70 Q HN 0.436 nan 8.270 nan 0.000 0.391 71 D N 1.768 122.136 120.400 -0.054 0.000 2.378 71 D HA 0.102 4.738 4.640 -0.007 0.000 0.238 71 D C -0.826 175.444 176.300 -0.051 0.000 1.180 71 D CA 0.402 54.383 54.000 -0.033 0.000 0.895 71 D CB 0.803 41.596 40.800 -0.011 0.000 1.192 71 D HN 0.594 nan 8.370 nan 0.000 0.438 72 T N -1.383 113.157 114.554 -0.023 0.000 2.906 72 T HA 0.554 4.900 4.350 -0.007 0.000 0.295 72 T C -0.786 173.912 174.700 -0.004 0.000 1.061 72 T CA -1.073 61.017 62.100 -0.017 0.000 1.000 72 T CB 1.647 70.513 68.868 -0.003 0.000 1.103 72 T HN 0.206 nan 8.240 nan 0.000 0.486 73 K N 1.505 121.906 120.400 0.002 0.000 2.358 73 K HA 0.388 4.704 4.320 -0.007 0.000 0.260 73 K C -0.184 176.423 176.600 0.011 0.000 0.956 73 K CA -0.727 55.562 56.287 0.005 0.000 0.834 73 K CB 0.253 32.754 32.500 0.002 0.000 1.102 73 K HN 0.912 nan 8.250 nan 0.000 0.431 74 K N 2.440 122.845 120.400 0.010 0.000 3.003 74 K HA -0.298 4.018 4.320 -0.007 0.000 0.257 74 K C 0.836 177.447 176.600 0.018 0.000 0.958 74 K CA 1.025 57.319 56.287 0.013 0.000 0.707 74 K CB -1.791 30.716 32.500 0.012 0.000 1.279 74 K HN 1.370 nan 8.250 nan 0.000 0.479 75 G N -0.840 107.971 108.800 0.018 0.000 2.225 75 G HA2 -0.296 3.660 3.960 -0.007 0.000 0.254 75 G HA3 -0.296 3.660 3.960 -0.007 0.000 0.254 75 G C -0.074 174.843 174.900 0.028 0.000 0.988 75 G CA 0.423 45.536 45.100 0.022 0.000 0.625 75 G HN 0.163 nan 8.290 nan 0.000 0.527 76 K N 0.721 121.140 120.400 0.032 0.000 2.130 76 K HA 0.562 4.878 4.320 -0.007 0.000 0.268 76 K C 1.025 177.646 176.600 0.036 0.000 0.983 76 K CA -0.870 55.446 56.287 0.048 0.000 0.893 76 K CB 1.300 33.838 32.500 0.064 0.000 1.066 76 K HN 0.307 nan 8.250 nan 0.000 0.450 77 L N 2.533 123.781 121.223 0.041 0.000 2.640 77 L HA -0.071 4.264 4.340 -0.007 0.000 0.280 77 L C 1.123 177.949 176.870 -0.074 0.000 1.229 77 L CA 0.490 55.299 54.840 -0.051 0.000 0.919 77 L CB -0.105 41.945 42.059 -0.015 0.000 1.168 77 L HN 0.354 nan 8.230 nan 0.000 0.496 78 R N 3.833 124.215 120.500 -0.197 0.000 2.229 78 R HA 0.416 4.752 4.340 -0.007 0.000 0.328 78 R C -1.402 174.714 176.300 -0.307 0.000 1.009 78 R CA -0.443 55.587 56.100 -0.118 0.000 0.864 78 R CB 0.535 30.799 30.300 -0.060 0.000 1.085 78 R HN 0.302 nan 8.270 nan 0.000 0.453 79 F N 3.881 123.866 119.950 0.058 0.000 2.467 79 F HA 0.285 4.810 4.527 -0.004 0.000 0.336 79 F C 0.117 175.972 175.800 0.092 0.000 1.123 79 F CA -0.921 57.129 58.000 0.084 0.000 0.964 79 F CB 1.867 40.914 39.000 0.077 0.000 1.136 79 F HN 0.117 nan 8.300 nan 0.000 0.447 80 V N 4.971 125.064 119.914 0.299 0.000 2.655 80 V HA 0.150 4.266 4.120 -0.007 0.000 0.300 80 V C 0.518 176.731 176.094 0.197 0.000 1.044 80 V CA -0.471 61.962 62.300 0.223 0.000 1.095 80 V CB 0.100 32.104 31.823 0.301 0.000 0.952 80 V HN 0.549 nan 8.190 nan 0.000 0.485 81 R N 3.143 123.684 120.500 0.067 0.000 2.528 81 R HA 0.312 4.647 4.340 -0.007 0.000 0.271 81 R C -0.148 176.254 176.300 0.170 0.000 1.056 81 R CA -0.614 55.552 56.100 0.111 0.000 1.117 81 R CB 0.165 30.403 30.300 -0.103 0.000 1.085 81 R HN 0.700 nan 8.270 nan 0.000 0.530 82 N N 0.052 118.949 118.700 0.329 0.000 2.420 82 N HA 0.129 4.865 4.740 -0.007 0.000 0.262 82 N C -0.859 174.958 175.510 0.512 0.000 1.144 82 N CA -0.024 53.267 53.050 0.401 0.000 0.952 82 N CB 0.541 39.212 38.487 0.306 0.000 1.081 82 N HN 0.312 nan 8.380 nan 0.000 0.480 83 C N 3.476 122.995 119.300 0.364 0.000 2.264 83 C HA 0.257 4.713 4.460 -0.007 0.000 0.322 83 C C 0.259 175.354 174.990 0.175 0.000 1.210 83 C CA -1.124 58.019 59.018 0.207 0.000 1.539 83 C CB -1.401 26.331 27.740 -0.013 0.000 2.167 83 C HN 0.698 nan 8.230 nan 0.000 0.463 84 F N 7.100 126.805 119.950 -0.408 0.000 2.629 84 F HA 0.184 4.706 4.527 -0.009 0.000 0.377 84 F C -1.030 174.470 175.800 -0.500 0.000 1.101 84 F CA -0.979 56.461 58.000 -0.933 0.000 1.301 84 F CB 0.836 38.638 39.000 -1.998 0.000 1.062 84 F HN 0.472 nan 8.300 nan 0.000 0.583 85 P HA 0.055 nan 4.420 nan 0.000 0.256 85 P C -1.054 176.019 177.300 -0.379 0.000 1.384 85 P CA 0.336 62.540 63.100 -1.493 0.000 0.879 85 P CB -0.325 30.537 31.700 -1.396 0.000 1.403 86 H N -0.553 118.660 119.070 0.237 0.000 2.483 86 H HA 0.436 4.988 4.556 -0.007 0.000 0.338 86 H C -0.073 175.544 175.328 0.482 0.000 1.152 86 H CA -0.338 55.932 56.048 0.371 0.000 1.264 86 H CB 0.607 30.616 29.762 0.411 0.000 1.510 86 H HN -0.023 nan 8.280 nan 0.000 0.530 87 H N 1.256 120.550 119.070 0.375 0.000 2.685 87 H HA 0.362 4.915 4.556 -0.006 0.000 0.307 87 H C 0.706 176.257 175.328 0.372 0.000 1.017 87 H CA 0.069 56.226 56.048 0.182 0.000 1.237 87 H CB -0.209 29.507 29.762 -0.077 0.000 1.409 87 H HN 0.992 nan 8.280 nan 0.000 0.488 88 G N 3.284 112.304 108.800 0.366 0.000 2.574 88 G HA2 -0.330 3.626 3.960 -0.007 0.000 0.282 88 G HA3 -0.330 3.626 3.960 -0.007 0.000 0.282 88 G C -0.590 174.547 174.900 0.395 0.000 1.257 88 G CA 0.269 45.558 45.100 0.316 0.000 0.956 88 G HN 0.582 nan 8.290 nan 0.000 0.560 89 Y N 0.705 121.034 120.300 0.048 0.000 2.411 89 Y HA 0.412 4.957 4.550 -0.008 0.000 0.333 89 Y C 1.871 177.469 175.900 -0.502 0.000 1.186 89 Y CA 0.467 58.303 58.100 -0.441 0.000 1.381 89 Y CB 0.750 38.925 38.460 -0.474 0.000 1.273 89 Y HN 0.619 nan 8.280 nan 0.000 0.546 90 I N -0.308 119.794 120.570 -0.780 0.000 3.904 90 I HA 0.268 4.434 4.170 -0.007 0.000 0.333 90 I C -0.249 175.316 176.117 -0.919 0.000 1.361 90 I CA 0.089 60.964 61.300 -0.709 0.000 1.116 90 I CB -0.196 37.440 38.000 -0.607 0.000 1.028 90 I HN 0.436 nan 8.210 nan 0.000 0.398 91 H N 0.360 119.201 119.070 -0.381 0.000 2.928 91 H HA 0.423 4.975 4.556 -0.006 0.000 0.371 91 H C -0.710 174.478 175.328 -0.234 0.000 1.186 91 H CA -1.058 54.825 56.048 -0.276 0.000 1.134 91 H CB 0.750 30.412 29.762 -0.166 0.000 1.824 91 H HN 0.026 nan 8.280 nan 0.000 0.554 92 N N 1.332 119.973 118.700 -0.099 0.000 2.452 92 N HA -0.009 4.726 4.740 -0.007 0.000 0.266 92 N C -0.811 174.658 175.510 -0.067 0.000 1.209 92 N CA 0.449 53.431 53.050 -0.114 0.000 0.929 92 N CB 0.479 38.883 38.487 -0.139 0.000 1.063 92 N HN 0.474 nan 8.380 nan 0.000 0.472 93 Y N 1.065 121.221 120.300 -0.240 0.000 2.376 93 Y HA 0.630 5.176 4.550 -0.007 0.000 0.340 93 Y C 0.461 176.198 175.900 -0.272 0.000 0.965 93 Y CA -0.264 57.686 58.100 -0.249 0.000 1.078 93 Y CB 1.139 39.411 38.460 -0.314 0.000 1.193 93 Y HN 0.593 nan 8.280 nan 0.000 0.452 94 G N 2.267 110.573 108.800 -0.825 0.000 2.704 94 G HA2 0.645 4.601 3.960 -0.007 0.000 0.118 94 G HA3 0.645 4.601 3.960 -0.007 0.000 0.118 94 G C -1.780 172.691 174.900 -0.715 0.000 1.197 94 G CA -0.188 44.537 45.100 -0.625 0.000 1.152 94 G HN 1.127 nan 8.290 nan 0.000 0.571 95 A N -1.109 121.399 122.820 -0.521 0.000 2.606 95 A HA 0.756 5.072 4.320 -0.007 0.000 0.293 95 A C -1.691 175.661 177.584 -0.388 0.000 1.082 95 A CA -0.678 51.067 52.037 -0.486 0.000 0.685 95 A CB 0.717 19.509 19.000 -0.346 0.000 1.284 95 A HN 0.723 nan 8.150 nan 0.000 0.408 96 F N 2.217 121.995 119.950 -0.286 0.000 2.420 96 F HA 0.407 4.930 4.527 -0.007 0.000 0.352 96 F C -1.572 174.089 175.800 -0.232 0.000 1.108 96 F CA -1.849 55.984 58.000 -0.279 0.000 1.162 96 F CB 1.539 40.333 39.000 -0.344 0.000 1.118 96 F HN 0.357 nan 8.300 nan 0.000 0.510 97 P HA -0.011 nan 4.420 nan 0.000 0.272 97 P C -0.982 176.170 177.300 -0.248 0.000 1.240 97 P CA 0.025 63.063 63.100 -0.103 0.000 0.791 97 P CB 0.727 32.347 31.700 -0.133 0.000 0.978 98 Q N -2.724 116.770 119.800 -0.509 0.000 2.494 98 Q HA -0.145 4.191 4.340 -0.007 0.000 0.272 98 Q C -0.036 175.673 176.000 -0.486 0.000 1.145 98 Q CA 1.062 55.991 55.803 -1.457 0.000 0.943 98 Q CB -2.716 25.216 28.738 -1.343 0.000 1.338 98 Q HN 0.810 nan 8.270 nan 0.000 0.492 99 T N -3.653 110.904 114.554 0.005 0.000 2.901 99 T HA 0.742 5.087 4.350 -0.007 0.000 0.293 99 T C -1.406 173.678 174.700 0.641 0.000 1.084 99 T CA -0.779 61.533 62.100 0.353 0.000 1.008 99 T CB 2.499 71.499 68.868 0.221 0.000 1.170 99 T HN 0.316 nan 8.240 nan 0.000 0.509 100 W N 1.026 122.550 121.300 0.373 0.000 3.624 100 W HA 0.420 5.075 4.660 -0.007 0.000 0.312 100 W C -1.501 175.185 176.519 0.277 0.000 1.203 100 W CA -0.860 56.705 57.345 0.366 0.000 1.225 100 W CB 1.572 31.300 29.460 0.447 0.000 1.321 100 W HN 0.725 nan 8.180 nan 0.000 0.506 101 E N 3.713 123.963 120.200 0.083 0.000 1.932 101 E HA 0.019 4.364 4.350 -0.007 0.000 0.275 101 E C -0.254 176.104 176.600 -0.402 0.000 1.159 101 E CA -0.116 56.252 56.400 -0.054 0.000 0.905 101 E CB 0.656 30.309 29.700 -0.078 0.000 1.059 101 E HN 0.271 nan 8.360 nan 0.000 0.400 102 D N 4.612 124.850 120.400 -0.271 0.000 2.472 102 D HA -0.036 4.600 4.640 -0.007 0.000 0.248 102 D C -1.451 174.633 176.300 -0.359 0.000 1.174 102 D CA -1.537 52.078 54.000 -0.642 0.000 0.883 102 D CB 1.005 41.647 40.800 -0.264 0.000 1.149 102 D HN 0.149 nan 8.370 nan 0.000 0.488 103 P HA 0.021 nan 4.420 nan 0.000 0.249 103 P C 0.215 177.457 177.300 -0.097 0.000 1.229 103 P CA 0.220 63.197 63.100 -0.205 0.000 0.788 103 P CB 0.511 32.123 31.700 -0.146 0.000 1.072 104 N N 0.148 118.778 118.700 -0.117 0.000 2.236 104 N HA 0.087 4.823 4.740 -0.007 0.000 0.196 104 N C 0.536 176.026 175.510 -0.034 0.000 1.114 104 N CA 0.275 53.302 53.050 -0.039 0.000 0.859 104 N CB 1.214 39.701 38.487 0.000 0.000 0.982 104 N HN 0.173 nan 8.380 nan 0.000 0.493 105 V N -2.814 117.068 119.914 -0.052 0.000 2.962 105 V HA 0.523 4.639 4.120 -0.007 0.000 0.313 105 V C 0.053 176.140 176.094 -0.012 0.000 1.099 105 V CA -1.098 61.165 62.300 -0.063 0.000 0.971 105 V CB 1.940 33.680 31.823 -0.138 0.000 1.028 105 V HN -0.104 nan 8.190 nan 0.000 0.430 106 S N 2.260 117.960 115.700 0.001 0.000 2.481 106 S HA 0.333 4.798 4.470 -0.007 0.000 0.276 106 S C 0.008 174.642 174.600 0.057 0.000 1.247 106 S CA -0.366 57.871 58.200 0.061 0.000 1.053 106 S CB -0.506 62.712 63.200 0.030 0.000 0.925 106 S HN 0.878 nan 8.310 nan 0.000 0.491 107 H N 6.438 125.519 119.070 0.019 0.000 2.690 107 H HA 0.151 4.703 4.556 -0.007 0.000 0.314 107 H C -1.397 173.981 175.328 0.082 0.000 1.069 107 H CA -1.722 54.371 56.048 0.076 0.000 1.436 107 H CB 1.156 30.995 29.762 0.127 0.000 1.462 107 H HN 0.587 nan 8.280 nan 0.000 0.511 108 P HA -0.150 nan 4.420 nan 0.000 0.218 108 P C 0.765 178.166 177.300 0.168 0.000 1.149 108 P CA 1.100 64.284 63.100 0.140 0.000 0.817 108 P CB 0.456 32.230 31.700 0.123 0.000 0.785 109 E N -0.360 120.005 120.200 0.275 0.000 2.204 109 E HA -0.083 4.262 4.350 -0.007 0.000 0.194 109 E C 1.762 178.356 176.600 -0.010 0.000 0.989 109 E CA 1.889 58.467 56.400 0.296 0.000 0.824 109 E CB -0.891 29.229 29.700 0.699 0.000 0.756 109 E HN 0.429 nan 8.360 nan 0.000 0.477 110 T N -3.224 111.311 114.554 -0.032 0.000 3.003 110 T HA 0.232 4.578 4.350 -0.007 0.000 0.261 110 T C 0.448 175.088 174.700 -0.101 0.000 1.003 110 T CA -0.354 61.642 62.100 -0.174 0.000 0.917 110 T CB 0.081 68.790 68.868 -0.265 0.000 1.084 110 T HN -0.023 nan 8.240 nan 0.000 0.522 111 K N 0.874 121.261 120.400 -0.021 0.000 3.069 111 K HA -0.118 4.198 4.320 -0.007 0.000 0.267 111 K C -0.018 176.572 176.600 -0.016 0.000 1.082 111 K CA 0.439 56.721 56.287 -0.008 0.000 0.782 111 K CB -2.090 30.394 32.500 -0.027 0.000 1.230 111 K HN 0.730 nan 8.250 nan 0.000 0.488 112 A N 0.116 122.930 122.820 -0.010 0.000 2.498 112 A HA 0.669 4.985 4.320 -0.007 0.000 0.298 112 A C 0.245 177.848 177.584 0.032 0.000 1.075 112 A CA -0.387 51.633 52.037 -0.029 0.000 0.714 112 A CB 1.350 20.290 19.000 -0.101 0.000 1.299 112 A HN 0.396 nan 8.150 nan 0.000 0.407 113 V N 0.246 120.176 119.914 0.027 0.000 3.287 113 V HA 0.603 4.719 4.120 -0.007 0.000 0.306 113 V C 0.843 176.887 176.094 -0.084 0.000 1.103 113 V CA 0.197 62.535 62.300 0.065 0.000 1.159 113 V CB 0.158 31.986 31.823 0.008 0.000 1.036 113 V HN 1.505 nan 8.190 nan 0.000 0.487 114 G N 1.185 109.923 108.800 -0.103 0.000 2.539 114 G HA2 0.334 4.290 3.960 -0.007 0.000 0.258 114 G HA3 0.334 4.290 3.960 -0.007 0.000 0.258 114 G C 0.370 175.167 174.900 -0.172 0.000 1.202 114 G CA 0.261 45.199 45.100 -0.270 0.000 0.851 114 G HN 1.129 nan 8.290 nan 0.000 0.556 115 D N -0.687 119.621 120.400 -0.153 0.000 2.336 115 D HA -0.067 4.569 4.640 -0.007 0.000 0.229 115 D C 0.995 177.285 176.300 -0.016 0.000 1.061 115 D CA -0.155 53.800 54.000 -0.074 0.000 0.875 115 D CB -0.265 40.501 40.800 -0.057 0.000 0.904 115 D HN 0.424 nan 8.370 nan 0.000 0.525 116 N N -0.296 118.369 118.700 -0.059 0.000 2.850 116 N HA -0.161 4.574 4.740 -0.007 0.000 0.249 116 N C -1.467 174.276 175.510 0.390 0.000 1.060 116 N CA 1.104 54.220 53.050 0.110 0.000 0.825 116 N CB -0.956 37.655 38.487 0.206 0.000 1.132 116 N HN 0.293 nan 8.380 nan 0.000 0.564 117 D N -0.996 119.542 120.400 0.230 0.000 2.477 117 D HA 0.492 5.127 4.640 -0.007 0.000 0.234 117 D C -2.493 173.923 176.300 0.193 0.000 1.048 117 D CA -1.381 52.722 54.000 0.172 0.000 0.959 117 D CB 1.188 42.008 40.800 0.034 0.000 1.408 117 D HN -0.070 nan 8.370 nan 0.000 0.496 118 P HA 0.057 nan 4.420 nan 0.000 0.266 118 P C 0.223 177.509 177.300 -0.023 0.000 1.193 118 P CA -0.123 62.981 63.100 0.006 0.000 0.770 118 P CB 0.554 32.117 31.700 -0.229 0.000 0.836 119 I N 2.634 123.212 120.570 0.013 0.000 2.775 119 I HA -0.088 4.078 4.170 -0.007 0.000 0.290 119 I C 0.404 176.368 176.117 -0.254 0.000 1.203 119 I CA 0.322 61.587 61.300 -0.058 0.000 1.433 119 I CB 0.109 38.106 38.000 -0.005 0.000 1.354 119 I HN 0.375 nan 8.210 nan 0.000 0.579 120 N N 5.062 123.593 118.700 -0.282 0.000 2.515 120 N HA 0.482 5.217 4.740 -0.007 0.000 0.279 120 N C -1.405 173.737 175.510 -0.613 0.000 1.164 120 N CA -0.541 52.221 53.050 -0.480 0.000 0.982 120 N CB 1.706 39.962 38.487 -0.385 0.000 1.170 120 N HN 0.251 nan 8.380 nan 0.000 0.474 121 V N 2.154 121.595 119.914 -0.788 0.000 2.577 121 V HA 0.320 4.436 4.120 -0.007 0.000 0.303 121 V C -0.671 175.053 176.094 -0.617 0.000 1.042 121 V CA -0.747 61.097 62.300 -0.760 0.000 0.872 121 V CB 1.478 32.712 31.823 -0.981 0.000 0.998 121 V HN 0.463 nan 8.190 nan 0.000 0.423 122 L N 4.045 124.986 121.223 -0.470 0.000 2.264 122 L HA 0.585 4.920 4.340 -0.007 0.000 0.287 122 L C 0.139 176.833 176.870 -0.292 0.000 1.039 122 L CA -0.215 54.386 54.840 -0.399 0.000 0.829 122 L CB 1.156 42.824 42.059 -0.651 0.000 1.211 122 L HN 0.579 nan 8.230 nan 0.000 0.427 123 E N 4.750 124.826 120.200 -0.208 0.000 2.146 123 E HA 0.204 4.550 4.350 -0.007 0.000 0.282 123 E C 0.316 176.840 176.600 -0.125 0.000 0.989 123 E CA -0.399 55.902 56.400 -0.164 0.000 0.799 123 E CB 1.905 31.514 29.700 -0.152 0.000 1.088 123 E HN 0.722 nan 8.360 nan 0.000 0.397 124 I N 1.461 121.933 120.570 -0.163 0.000 3.928 124 I HA 0.414 4.579 4.170 -0.007 0.000 0.335 124 I C 0.851 176.894 176.117 -0.124 0.000 1.325 124 I CA -0.616 60.556 61.300 -0.212 0.000 1.107 124 I CB 0.481 38.187 38.000 -0.491 0.000 1.014 124 I HN 0.294 nan 8.210 nan 0.000 0.400 125 G N 1.981 110.755 108.800 -0.044 0.000 2.634 125 G HA2 0.118 4.074 3.960 -0.007 0.000 0.255 125 G HA3 0.118 4.074 3.960 -0.007 0.000 0.255 125 G C 0.770 175.714 174.900 0.073 0.000 1.205 125 G CA 0.224 45.367 45.100 0.071 0.000 0.884 125 G HN 0.607 nan 8.290 nan 0.000 0.549 126 E N -1.017 119.244 120.200 0.101 0.000 2.106 126 E HA -0.058 4.288 4.350 -0.007 0.000 0.192 126 E C 0.630 177.249 176.600 0.032 0.000 0.984 126 E CA 0.912 57.359 56.400 0.077 0.000 0.806 126 E CB -0.277 29.474 29.700 0.084 0.000 0.750 126 E HN 0.251 nan 8.360 nan 0.000 0.458 127 T N 2.101 116.670 114.554 0.026 0.000 2.851 127 T HA 0.291 4.636 4.350 -0.007 0.000 0.298 127 T C 0.325 175.020 174.700 -0.009 0.000 0.977 127 T CA -0.439 61.677 62.100 0.027 0.000 1.126 127 T CB 0.773 69.665 68.868 0.041 0.000 0.916 127 T HN 0.091 nan 8.240 nan 0.000 0.529 128 I N 3.015 123.586 120.570 0.000 0.000 2.618 128 I HA 0.273 4.439 4.170 -0.007 0.000 0.284 128 I C 1.048 177.178 176.117 0.022 0.000 1.146 128 I CA -0.349 60.937 61.300 -0.023 0.000 1.425 128 I CB 0.406 38.420 38.000 0.023 0.000 1.383 128 I HN 0.675 nan 8.210 nan 0.000 0.562 129 A N 6.949 129.757 122.820 -0.020 0.000 2.257 129 A HA 0.639 4.955 4.320 -0.007 0.000 0.290 129 A C -0.789 176.834 177.584 0.066 0.000 1.201 129 A CA -0.169 51.855 52.037 -0.022 0.000 0.863 129 A CB 0.552 19.475 19.000 -0.129 0.000 1.256 129 A HN 0.701 nan 8.150 nan 0.000 0.506 130 Y N -2.797 117.493 120.300 -0.017 0.000 2.512 130 Y HA 0.645 5.191 4.550 -0.007 0.000 0.348 130 Y C -0.063 175.833 175.900 -0.006 0.000 0.990 130 Y CA -0.969 57.130 58.100 -0.001 0.000 1.033 130 Y CB 0.459 38.930 38.460 0.019 0.000 1.259 130 Y HN 0.446 nan 8.280 nan 0.000 0.461 131 T N 2.890 117.531 114.554 0.146 0.000 2.867 131 T HA 0.373 4.719 4.350 -0.007 0.000 0.297 131 T C 1.148 175.898 174.700 0.083 0.000 0.989 131 T CA 1.622 63.765 62.100 0.071 0.000 1.159 131 T CB 0.040 68.994 68.868 0.144 0.000 0.928 131 T HN 1.504 nan 8.240 nan 0.000 0.538 132 G N 2.851 111.621 108.800 -0.049 0.000 2.199 132 G HA2 -0.259 3.697 3.960 -0.007 0.000 0.254 132 G HA3 -0.259 3.697 3.960 -0.007 0.000 0.254 132 G C 0.162 174.990 174.900 -0.120 0.000 0.982 132 G CA 0.223 45.300 45.100 -0.037 0.000 0.632 132 G HN 0.827 nan 8.290 nan 0.000 0.529 133 Q N 0.527 120.062 119.800 -0.441 0.000 2.315 133 Q HA 0.405 4.741 4.340 -0.007 0.000 0.289 133 Q C -0.037 175.761 176.000 -0.337 0.000 1.044 133 Q CA 0.078 55.464 55.803 -0.695 0.000 0.920 133 Q CB 0.680 28.627 28.738 -1.319 0.000 1.214 133 Q HN 0.311 nan 8.270 nan 0.000 0.392 134 V N 5.811 125.602 119.914 -0.205 0.000 2.328 134 V HA 0.287 4.403 4.120 -0.007 0.000 0.278 134 V C -0.299 175.743 176.094 -0.087 0.000 1.021 134 V CA -0.459 61.737 62.300 -0.174 0.000 0.838 134 V CB 0.815 32.487 31.823 -0.251 0.000 0.999 134 V HN 0.779 nan 8.190 nan 0.000 0.447 135 K N 3.666 124.009 120.400 -0.095 0.000 2.238 135 K HA 0.837 5.153 4.320 -0.007 0.000 0.239 135 K C -1.012 175.588 176.600 0.001 0.000 0.987 135 K CA -1.124 55.139 56.287 -0.040 0.000 0.857 135 K CB 1.768 34.230 32.500 -0.065 0.000 1.154 135 K HN 0.312 nan 8.250 nan 0.000 0.439 136 Q N 0.987 120.799 119.800 0.021 0.000 2.290 136 Q HA 0.404 4.739 4.340 -0.007 0.000 0.259 136 Q C -0.822 175.205 176.000 0.046 0.000 0.941 136 Q CA -0.729 55.095 55.803 0.035 0.000 0.912 136 Q CB 1.954 30.708 28.738 0.026 0.000 1.244 136 Q HN 0.565 nan 8.270 nan 0.000 0.441 137 V N -1.147 118.822 119.914 0.091 0.000 2.962 137 V HA 0.657 4.773 4.120 -0.007 0.000 0.313 137 V C -0.933 175.258 176.094 0.161 0.000 1.099 137 V CA -1.125 61.244 62.300 0.115 0.000 0.971 137 V CB 2.273 34.177 31.823 0.135 0.000 1.028 137 V HN 0.580 nan 8.190 nan 0.000 0.430 138 K N 2.361 122.837 120.400 0.127 0.000 2.156 138 K HA 0.775 5.091 4.320 -0.007 0.000 0.271 138 K C -0.054 176.655 176.600 0.182 0.000 0.995 138 K CA -0.204 56.171 56.287 0.148 0.000 0.890 138 K CB 2.039 34.584 32.500 0.074 0.000 1.073 138 K HN 1.092 nan 8.250 nan 0.000 0.454 139 A N 3.298 126.274 122.820 0.261 0.000 2.354 139 A HA 0.315 4.631 4.320 -0.007 0.000 0.269 139 A C 0.673 178.317 177.584 0.099 0.000 1.109 139 A CA -0.360 51.779 52.037 0.170 0.000 0.800 139 A CB 0.149 19.267 19.000 0.197 0.000 1.045 139 A HN 0.830 nan 8.150 nan 0.000 0.489 140 L N 1.616 122.865 121.223 0.042 0.000 2.685 140 L HA 0.444 4.779 4.340 -0.007 0.000 0.235 140 L C 1.114 177.994 176.870 0.017 0.000 1.070 140 L CA 0.644 55.499 54.840 0.026 0.000 0.888 140 L CB 0.326 42.384 42.059 -0.001 0.000 1.203 140 L HN 0.898 nan 8.230 nan 0.000 0.499 141 G N -0.122 108.680 108.800 0.002 0.000 2.340 141 G HA2 0.470 4.426 3.960 -0.007 0.000 0.299 141 G HA3 0.470 4.426 3.960 -0.007 0.000 0.299 141 G C -2.184 172.711 174.900 -0.008 0.000 1.291 141 G CA -0.337 44.762 45.100 -0.002 0.000 0.841 141 G HN -0.133 nan 8.290 nan 0.000 0.500 142 I N -0.597 119.979 120.570 0.009 0.000 2.785 142 I HA 0.639 4.805 4.170 -0.007 0.000 0.293 142 I C -1.264 174.946 176.117 0.154 0.000 1.446 142 I CA -0.998 60.348 61.300 0.077 0.000 1.028 142 I CB 2.073 40.131 38.000 0.095 0.000 1.349 142 I HN 0.616 nan 8.210 nan 0.000 0.438 143 M N 5.848 125.588 119.600 0.234 0.000 2.465 143 M HA 0.585 5.061 4.480 -0.007 0.000 0.316 143 M C -0.439 176.090 176.300 0.382 0.000 1.121 143 M CA -0.688 54.782 55.300 0.283 0.000 0.934 143 M CB 2.171 34.885 32.600 0.191 0.000 1.692 143 M HN 0.618 nan 8.290 nan 0.000 0.444 144 A N 3.348 126.350 122.820 0.302 0.000 2.910 144 A HA 0.506 4.821 4.320 -0.007 0.000 0.316 144 A C -0.795 176.640 177.584 -0.248 0.000 1.493 144 A CA -0.473 51.398 52.037 -0.276 0.000 1.150 144 A CB -0.340 18.423 19.000 -0.395 0.000 1.159 144 A HN 0.722 nan 8.150 nan 0.000 0.526 145 L N 2.601 123.572 121.223 -0.421 0.000 2.397 145 L HA 0.365 4.700 4.340 -0.007 0.000 0.271 145 L C -0.548 175.979 176.870 -0.572 0.000 1.148 145 L CA -0.130 54.214 54.840 -0.826 0.000 0.825 145 L CB 0.656 42.227 42.059 -0.813 0.000 1.117 145 L HN 0.422 nan 8.230 nan 0.000 0.456 146 L N 4.839 125.758 121.223 -0.507 0.000 2.283 146 L HA 0.318 4.654 4.340 -0.007 0.000 0.281 146 L C -0.637 176.075 176.870 -0.263 0.000 1.033 146 L CA -0.208 54.430 54.840 -0.336 0.000 0.848 146 L CB 0.613 42.513 42.059 -0.264 0.000 1.226 146 L HN 0.628 nan 8.230 nan 0.000 0.429 147 D N 4.396 124.675 120.400 -0.202 0.000 2.412 147 D HA 0.153 4.789 4.640 -0.007 0.000 0.224 147 D C 0.320 176.564 176.300 -0.093 0.000 1.093 147 D CA -0.048 53.888 54.000 -0.107 0.000 0.850 147 D CB 0.618 41.397 40.800 -0.036 0.000 1.046 147 D HN 0.535 nan 8.370 nan 0.000 0.507 148 E N 2.499 122.642 120.200 -0.094 0.000 2.269 148 E HA -0.251 4.094 4.350 -0.007 0.000 0.223 148 E C 0.834 177.382 176.600 -0.087 0.000 1.244 148 E CA 0.549 56.896 56.400 -0.088 0.000 0.713 148 E CB -1.464 28.190 29.700 -0.076 0.000 1.178 148 E HN 0.900 nan 8.360 nan 0.000 0.370 149 G N -0.045 108.692 108.800 -0.106 0.000 2.159 149 G HA2 -0.336 3.620 3.960 -0.007 0.000 0.256 149 G HA3 -0.336 3.620 3.960 -0.007 0.000 0.256 149 G C -0.063 174.766 174.900 -0.119 0.000 0.977 149 G CA 0.654 45.691 45.100 -0.105 0.000 0.652 149 G HN 0.408 nan 8.290 nan 0.000 0.531 150 E N 0.273 120.390 120.200 -0.137 0.000 2.212 150 E HA 0.489 4.835 4.350 -0.007 0.000 0.268 150 E C -0.342 176.118 176.600 -0.232 0.000 0.902 150 E CA -0.675 55.631 56.400 -0.157 0.000 0.779 150 E CB 1.293 30.922 29.700 -0.118 0.000 1.172 150 E HN 0.069 nan 8.360 nan 0.000 0.409 151 T N 1.983 116.357 114.554 -0.300 0.000 2.829 151 T HA 0.044 4.390 4.350 -0.007 0.000 0.293 151 T C -0.276 174.201 174.700 -0.371 0.000 0.970 151 T CA 0.488 62.324 62.100 -0.440 0.000 1.168 151 T CB -0.061 68.449 68.868 -0.597 0.000 0.911 151 T HN 0.369 nan 8.240 nan 0.000 0.535 152 D N 3.238 123.405 120.400 -0.390 0.000 2.968 152 D HA 0.174 4.810 4.640 -0.007 0.000 0.301 152 D C -0.683 175.493 176.300 -0.206 0.000 1.226 152 D CA -0.681 53.181 54.000 -0.230 0.000 0.746 152 D CB -0.014 40.673 40.800 -0.188 0.000 1.278 152 D HN 0.478 nan 8.370 nan 0.000 0.544 153 W N 2.152 123.370 121.300 -0.137 0.000 2.293 153 W HA 0.113 4.769 4.660 -0.007 0.000 0.342 153 W C 0.850 177.263 176.519 -0.178 0.000 1.274 153 W CA -0.037 57.248 57.345 -0.100 0.000 1.290 153 W CB 0.636 30.072 29.460 -0.040 0.000 1.176 153 W HN -0.093 nan 8.180 nan 0.000 0.570 154 K N 3.338 123.779 120.400 0.068 0.000 2.507 154 K HA 0.333 4.649 4.320 -0.007 0.000 0.253 154 K C -0.915 175.625 176.600 -0.101 0.000 0.969 154 K CA -0.929 55.275 56.287 -0.138 0.000 0.908 154 K CB 0.965 33.277 32.500 -0.313 0.000 1.127 154 K HN 0.191 nan 8.250 nan 0.000 0.437 155 V N 4.613 124.410 119.914 -0.195 0.000 2.521 155 V HA 0.118 4.233 4.120 -0.007 0.000 0.286 155 V C 0.712 176.664 176.094 -0.236 0.000 1.034 155 V CA -0.407 61.773 62.300 -0.200 0.000 1.045 155 V CB 0.025 31.678 31.823 -0.283 0.000 0.974 155 V HN 0.491 nan 8.190 nan 0.000 0.480 156 I N 4.873 125.349 120.570 -0.157 0.000 2.352 156 I HA 0.616 4.782 4.170 -0.007 0.000 0.290 156 I C 0.480 176.523 176.117 -0.122 0.000 1.036 156 I CA 0.668 61.871 61.300 -0.163 0.000 1.336 156 I CB 0.931 38.858 38.000 -0.121 0.000 1.407 156 I HN 0.761 nan 8.210 nan 0.000 0.497 157 A N 6.751 129.485 122.820 -0.144 0.000 2.566 157 A HA 0.920 5.236 4.320 -0.007 0.000 0.292 157 A C -1.361 176.167 177.584 -0.093 0.000 1.112 157 A CA -0.572 51.419 52.037 -0.077 0.000 0.707 157 A CB 1.621 20.588 19.000 -0.055 0.000 1.302 157 A HN 0.646 nan 8.150 nan 0.000 0.409 158 I N 0.309 120.856 120.570 -0.038 0.000 2.686 158 I HA 0.333 4.499 4.170 -0.007 0.000 0.295 158 I C -1.020 175.097 176.117 -0.001 0.000 1.114 158 I CA -0.473 60.804 61.300 -0.038 0.000 1.038 158 I CB 1.862 39.843 38.000 -0.031 0.000 1.238 158 I HN 0.733 nan 8.210 nan 0.000 0.420 159 D N 6.629 127.025 120.400 -0.007 0.000 2.487 159 D HA -0.005 4.631 4.640 -0.007 0.000 0.243 159 D C 1.472 177.781 176.300 0.015 0.000 1.154 159 D CA 0.350 54.353 54.000 0.005 0.000 0.876 159 D CB 0.857 41.657 40.800 -0.001 0.000 1.161 159 D HN 0.559 nan 8.370 nan 0.000 0.478 160 I N 1.360 121.941 120.570 0.018 0.000 2.700 160 I HA -0.212 3.954 4.170 -0.007 0.000 0.261 160 I C 0.835 176.960 176.117 0.012 0.000 1.219 160 I CA 0.977 62.285 61.300 0.015 0.000 1.463 160 I CB -0.303 37.704 38.000 0.011 0.000 1.092 160 I HN 0.182 nan 8.210 nan 0.000 0.452 161 N N 1.035 119.745 118.700 0.015 0.000 2.398 161 N HA -0.022 4.714 4.740 -0.007 0.000 0.188 161 N C 0.444 175.965 175.510 0.018 0.000 1.122 161 N CA -0.061 52.999 53.050 0.017 0.000 0.866 161 N CB -0.025 38.475 38.487 0.022 0.000 0.970 161 N HN 0.447 nan 8.380 nan 0.000 0.462 162 D N 1.227 121.639 120.400 0.021 0.000 2.455 162 D HA -0.018 4.617 4.640 -0.007 0.000 0.241 162 D C -1.492 174.816 176.300 0.014 0.000 1.138 162 D CA -1.459 52.558 54.000 0.028 0.000 0.877 162 D CB 1.267 42.096 40.800 0.047 0.000 1.187 162 D HN 0.009 nan 8.370 nan 0.000 0.451 163 P HA -0.105 nan 4.420 nan 0.000 0.217 163 P C 1.319 178.597 177.300 -0.036 0.000 1.148 163 P CA 0.906 64.001 63.100 -0.008 0.000 0.828 163 P CB 0.211 31.908 31.700 -0.006 0.000 0.783 164 L N -2.056 119.143 121.223 -0.041 0.000 2.558 164 L HA 0.116 4.452 4.340 -0.007 0.000 0.225 164 L C 2.280 179.099 176.870 -0.085 0.000 1.128 164 L CA 0.298 55.071 54.840 -0.113 0.000 0.868 164 L CB -0.680 41.306 42.059 -0.123 0.000 1.006 164 L HN -0.072 nan 8.230 nan 0.000 0.454 165 A N 1.472 124.277 122.820 -0.024 0.000 1.903 165 A HA -0.185 4.131 4.320 -0.007 0.000 0.219 165 A C -0.180 177.388 177.584 -0.026 0.000 1.191 165 A CA 1.906 53.937 52.037 -0.011 0.000 0.638 165 A CB -1.800 17.201 19.000 0.003 0.000 0.823 165 A HN 0.272 nan 8.150 nan 0.000 0.451 166 P HA -0.105 nan 4.420 nan 0.000 0.219 166 P C 1.276 178.552 177.300 -0.041 0.000 1.146 166 P CA 1.366 64.448 63.100 -0.030 0.000 0.808 166 P CB -0.048 31.635 31.700 -0.027 0.000 0.779 167 K N -1.356 118.985 120.400 -0.098 0.000 2.426 167 K HA 0.164 4.479 4.320 -0.007 0.000 0.193 167 K C 0.922 177.479 176.600 -0.070 0.000 1.028 167 K CA 0.263 56.472 56.287 -0.130 0.000 1.047 167 K CB -0.599 31.680 32.500 -0.368 0.000 0.821 167 K HN 0.223 nan 8.250 nan 0.000 0.513 168 L N 1.904 123.104 121.223 -0.038 0.000 2.283 168 L HA 0.444 4.780 4.340 -0.007 0.000 0.281 168 L C 0.326 177.223 176.870 0.046 0.000 1.033 168 L CA -0.396 54.470 54.840 0.043 0.000 0.848 168 L CB 1.061 43.155 42.059 0.059 0.000 1.226 168 L HN 0.080 nan 8.230 nan 0.000 0.429 169 N N 0.397 119.134 118.700 0.063 0.000 2.360 169 N HA 0.124 4.860 4.740 -0.007 0.000 0.211 169 N C -0.265 175.277 175.510 0.053 0.000 1.147 169 N CA 0.155 53.234 53.050 0.050 0.000 0.866 169 N CB 1.313 39.826 38.487 0.043 0.000 1.206 169 N HN 0.525 nan 8.380 nan 0.000 0.478 170 D N -0.648 119.789 120.400 0.062 0.000 2.664 170 D HA 0.211 4.847 4.640 -0.007 0.000 0.292 170 D C 0.547 176.880 176.300 0.055 0.000 1.214 170 D CA -0.660 53.371 54.000 0.052 0.000 0.932 170 D CB 1.630 42.458 40.800 0.046 0.000 1.420 170 D HN -0.239 nan 8.370 nan 0.000 0.471 171 I N 1.348 121.940 120.570 0.037 0.000 2.361 171 I HA -0.132 4.033 4.170 -0.007 0.000 0.251 171 I C 1.553 177.697 176.117 0.045 0.000 1.133 171 I CA 1.712 63.028 61.300 0.027 0.000 1.413 171 I CB -0.136 37.864 38.000 0.000 0.000 1.073 171 I HN 0.363 nan 8.210 nan 0.000 0.424 172 E N 0.537 120.766 120.200 0.048 0.000 2.110 172 E HA -0.207 4.138 4.350 -0.007 0.000 0.193 172 E C 1.804 178.459 176.600 0.091 0.000 0.988 172 E CA 1.432 57.864 56.400 0.054 0.000 0.804 172 E CB -0.342 29.382 29.700 0.041 0.000 0.745 172 E HN 0.498 nan 8.360 nan 0.000 0.458 173 D N -0.054 120.426 120.400 0.134 0.000 2.218 173 D HA -0.117 4.519 4.640 -0.007 0.000 0.204 173 D C 1.889 178.393 176.300 0.340 0.000 0.976 173 D CA 0.701 54.849 54.000 0.247 0.000 0.853 173 D CB -0.130 40.826 40.800 0.261 0.000 0.939 173 D HN 0.077 nan 8.370 nan 0.000 0.481 174 V N 0.945 121.000 119.914 0.236 0.000 2.343 174 V HA -0.222 3.894 4.120 -0.007 0.000 0.247 174 V C 2.453 178.723 176.094 0.293 0.000 1.051 174 V CA 1.589 64.047 62.300 0.262 0.000 1.036 174 V CB -0.392 31.466 31.823 0.059 0.000 0.654 174 V HN 0.061 nan 8.190 nan 0.000 0.451 175 E N 0.390 120.687 120.200 0.162 0.000 2.150 175 E HA -0.166 4.180 4.350 -0.007 0.000 0.193 175 E C 2.155 178.801 176.600 0.076 0.000 0.985 175 E CA 1.010 57.478 56.400 0.113 0.000 0.814 175 E CB -0.105 29.630 29.700 0.058 0.000 0.752 175 E HN 0.408 nan 8.360 nan 0.000 0.466 176 K N -0.467 119.953 120.400 0.034 0.000 2.025 176 K HA -0.127 4.188 4.320 -0.007 0.000 0.207 176 K C 2.014 178.435 176.600 -0.298 0.000 1.049 176 K CA 1.466 57.648 56.287 -0.175 0.000 0.933 176 K CB -0.706 31.610 32.500 -0.306 0.000 0.714 176 K HN 0.341 nan 8.250 nan 0.000 0.438 177 Y N -1.325 119.019 120.300 0.072 0.000 2.497 177 Y HA 0.145 4.690 4.550 -0.007 0.000 0.265 177 Y C 0.450 176.153 175.900 -0.328 0.000 1.111 177 Y CA -0.055 57.975 58.100 -0.117 0.000 1.288 177 Y CB 0.355 38.729 38.460 -0.143 0.000 1.082 177 Y HN -0.136 nan 8.280 nan 0.000 0.536 178 F N 1.070 121.106 119.950 0.143 0.000 2.623 178 F HA 0.350 4.872 4.527 -0.008 0.000 0.361 178 F C -2.536 173.304 175.800 0.067 0.000 1.469 178 F CA -3.033 55.030 58.000 0.104 0.000 1.126 178 F CB 0.183 39.245 39.000 0.103 0.000 1.221 178 F HN -0.201 nan 8.300 nan 0.000 0.536 179 P HA 0.148 nan 4.420 nan 0.000 0.264 179 P C 0.990 178.355 177.300 0.109 0.000 1.193 179 P CA 1.254 64.413 63.100 0.100 0.000 0.763 179 P CB 1.302 33.027 31.700 0.041 0.000 0.810 180 G N 2.336 111.195 108.800 0.099 0.000 2.241 180 G HA2 -0.335 3.621 3.960 -0.007 0.000 0.244 180 G HA3 -0.335 3.621 3.960 -0.007 0.000 0.244 180 G C 0.649 175.619 174.900 0.117 0.000 0.998 180 G CA 0.282 45.439 45.100 0.096 0.000 0.621 180 G HN 0.545 nan 8.290 nan 0.000 0.519 181 L N 1.036 122.347 121.223 0.146 0.000 2.017 181 L HA 0.261 4.596 4.340 -0.007 0.000 0.208 181 L C 2.753 179.694 176.870 0.119 0.000 1.073 181 L CA 2.598 57.525 54.840 0.145 0.000 0.745 181 L CB -0.529 41.639 42.059 0.182 0.000 0.894 181 L HN 0.421 nan 8.230 nan 0.000 0.432 182 L N -0.858 120.419 121.223 0.090 0.000 2.046 182 L HA -0.208 4.127 4.340 -0.007 0.000 0.208 182 L C 2.806 179.700 176.870 0.039 0.000 1.077 182 L CA 1.463 56.334 54.840 0.052 0.000 0.747 182 L CB -0.571 41.498 42.059 0.018 0.000 0.896 182 L HN 0.302 nan 8.230 nan 0.000 0.432 183 R N 0.207 120.736 120.500 0.048 0.000 2.083 183 R HA -0.203 4.133 4.340 -0.007 0.000 0.237 183 R C 2.337 178.690 176.300 0.088 0.000 1.137 183 R CA 1.596 57.724 56.100 0.047 0.000 0.951 183 R CB -0.255 30.077 30.300 0.053 0.000 0.851 183 R HN 0.364 nan 8.270 nan 0.000 0.434 184 A N -0.271 122.625 122.820 0.126 0.000 1.933 184 A HA -0.134 4.182 4.320 -0.007 0.000 0.218 184 A C 2.148 179.814 177.584 0.137 0.000 1.175 184 A CA 1.994 54.139 52.037 0.179 0.000 0.628 184 A CB -0.764 18.371 19.000 0.225 0.000 0.814 184 A HN 0.431 nan 8.150 nan 0.000 0.444 185 T N 0.073 114.725 114.554 0.164 0.000 2.708 185 T HA -0.168 4.178 4.350 -0.007 0.000 0.266 185 T C 1.912 176.827 174.700 0.359 0.000 1.037 185 T CA 1.650 63.933 62.100 0.305 0.000 1.146 185 T CB -0.480 68.577 68.868 0.315 0.000 0.865 185 T HN 0.731 nan 8.240 nan 0.000 0.435 186 N N 0.998 119.775 118.700 0.127 0.000 2.061 186 N HA -0.184 4.552 4.740 -0.007 0.000 0.193 186 N C 1.873 177.537 175.510 0.257 0.000 1.030 186 N CA 1.909 54.954 53.050 -0.009 0.000 0.856 186 N CB -0.133 38.226 38.487 -0.213 0.000 1.023 186 N HN 0.547 nan 8.380 nan 0.000 0.424 187 E N -1.082 119.234 120.200 0.193 0.000 2.051 187 E HA -0.239 4.107 4.350 -0.007 0.000 0.192 187 E C 1.798 178.503 176.600 0.175 0.000 0.991 187 E CA 1.214 57.728 56.400 0.190 0.000 0.799 187 E CB -0.398 29.418 29.700 0.192 0.000 0.748 187 E HN 0.595 nan 8.360 nan 0.000 0.449 188 W N 0.043 121.278 121.300 -0.108 0.000 2.335 188 W HA -0.208 4.446 4.660 -0.009 0.000 0.311 188 W C 1.814 178.168 176.519 -0.275 0.000 1.213 188 W CA 1.888 59.018 57.345 -0.358 0.000 1.274 188 W CB -0.400 28.670 29.460 -0.650 0.000 1.148 188 W HN 0.104 nan 8.180 nan 0.000 0.498 189 F N -0.186 120.021 119.950 0.428 0.000 2.456 189 F HA -0.011 4.512 4.527 -0.006 0.000 0.298 189 F C 2.436 178.398 175.800 0.271 0.000 1.104 189 F CA 1.210 59.418 58.000 0.347 0.000 1.435 189 F CB -0.515 38.696 39.000 0.351 0.000 1.078 189 F HN -0.258 nan 8.300 nan 0.000 0.546 190 R N 0.460 121.188 120.500 0.380 0.000 2.075 190 R HA -0.085 4.251 4.340 -0.007 0.000 0.232 190 R C 2.101 178.438 176.300 0.062 0.000 1.126 190 R CA 1.843 58.068 56.100 0.208 0.000 0.963 190 R CB -0.387 30.044 30.300 0.220 0.000 0.858 190 R HN 0.426 nan 8.270 nan 0.000 0.435 191 I N -1.964 118.602 120.570 -0.008 0.000 3.941 191 I HA 0.038 4.204 4.170 -0.007 0.000 0.321 191 I C 1.734 177.690 176.117 -0.268 0.000 1.284 191 I CA -0.055 61.173 61.300 -0.120 0.000 1.226 191 I CB -0.078 37.873 38.000 -0.083 0.000 1.045 191 I HN 0.019 nan 8.210 nan 0.000 0.420 192 Y N 2.079 122.015 120.300 -0.605 0.000 2.333 192 Y HA 0.088 4.633 4.550 -0.008 0.000 0.290 192 Y C 1.745 177.325 175.900 -0.533 0.000 1.144 192 Y CA 0.831 58.413 58.100 -0.864 0.000 1.228 192 Y CB -0.881 36.583 38.460 -1.660 0.000 0.985 192 Y HN 0.058 nan 8.280 nan 0.000 0.542 193 K N 0.390 120.282 120.400 -0.848 0.000 2.374 193 K HA 0.236 4.552 4.320 -0.007 0.000 0.196 193 K C 1.608 177.965 176.600 -0.404 0.000 1.023 193 K CA 0.214 56.106 56.287 -0.658 0.000 1.103 193 K CB 0.085 32.160 32.500 -0.709 0.000 0.848 193 K HN 0.383 nan 8.250 nan 0.000 0.528 194 I N 1.881 122.248 120.570 -0.339 0.000 2.208 194 I HA -0.206 3.960 4.170 -0.007 0.000 0.245 194 I C -0.931 175.022 176.117 -0.273 0.000 1.097 194 I CA 1.278 62.434 61.300 -0.240 0.000 1.363 194 I CB -0.937 36.963 38.000 -0.167 0.000 1.051 194 I HN 0.029 nan 8.210 nan 0.000 0.413 195 P HA -0.128 nan 4.420 nan 0.000 0.225 195 P C 0.552 177.607 177.300 -0.408 0.000 1.148 195 P CA 1.208 63.935 63.100 -0.622 0.000 0.779 195 P CB -0.078 30.889 31.700 -1.222 0.000 0.780 196 D N -1.635 118.579 120.400 -0.311 0.000 2.340 196 D HA 0.135 4.770 4.640 -0.007 0.000 0.220 196 D C 1.524 177.733 176.300 -0.152 0.000 1.039 196 D CA 0.762 54.638 54.000 -0.208 0.000 0.866 196 D CB -0.542 40.132 40.800 -0.210 0.000 0.913 196 D HN 0.093 nan 8.370 nan 0.000 0.523 197 G N 0.872 109.581 108.800 -0.151 0.000 2.147 197 G HA2 -0.265 3.691 3.960 -0.007 0.000 0.244 197 G HA3 -0.265 3.691 3.960 -0.007 0.000 0.244 197 G C 0.297 175.132 174.900 -0.107 0.000 1.005 197 G CA -0.033 45.005 45.100 -0.105 0.000 0.713 197 G HN 0.141 nan 8.290 nan 0.000 0.515 198 K N 0.215 120.529 120.400 -0.145 0.000 2.095 198 K HA 0.558 4.874 4.320 -0.007 0.000 0.252 198 K C -2.153 174.369 176.600 -0.131 0.000 0.977 198 K CA -1.879 54.324 56.287 -0.140 0.000 0.900 198 K CB 1.123 33.511 32.500 -0.187 0.000 1.060 198 K HN 0.054 nan 8.250 nan 0.000 0.449 199 P HA 0.065 nan 4.420 nan 0.000 0.272 199 P C -0.436 176.803 177.300 -0.103 0.000 1.240 199 P CA -0.341 62.706 63.100 -0.089 0.000 0.791 199 P CB 0.418 32.075 31.700 -0.072 0.000 0.978 200 E N 1.259 121.414 120.200 -0.075 0.000 2.452 200 E HA -0.020 4.326 4.350 -0.007 0.000 0.261 200 E C 0.088 176.656 176.600 -0.054 0.000 0.987 200 E CA -0.112 56.254 56.400 -0.057 0.000 0.926 200 E CB 0.164 29.850 29.700 -0.022 0.000 0.934 200 E HN 0.283 nan 8.360 nan 0.000 0.452 201 N N 2.636 121.308 118.700 -0.047 0.000 2.347 201 N HA 0.157 4.893 4.740 -0.007 0.000 0.253 201 N C -0.685 174.798 175.510 -0.045 0.000 1.274 201 N CA 0.046 53.056 53.050 -0.067 0.000 0.941 201 N CB 0.832 39.280 38.487 -0.066 0.000 1.200 201 N HN 0.489 nan 8.380 nan 0.000 0.514 202 Q N -0.448 119.284 119.800 -0.113 0.000 2.421 202 Q HA 0.503 4.839 4.340 -0.007 0.000 0.280 202 Q C -1.299 174.594 176.000 -0.178 0.000 1.085 202 Q CA -0.582 55.191 55.803 -0.052 0.000 0.807 202 Q CB 1.981 30.686 28.738 -0.056 0.000 1.405 202 Q HN 0.393 nan 8.270 nan 0.000 0.419 203 F N 0.510 120.426 119.950 -0.057 0.000 2.492 203 F HA 0.665 5.187 4.527 -0.008 0.000 0.327 203 F C 0.411 176.122 175.800 -0.148 0.000 1.079 203 F CA -0.737 57.206 58.000 -0.093 0.000 0.967 203 F CB 1.484 40.467 39.000 -0.029 0.000 1.169 203 F HN 0.618 nan 8.300 nan 0.000 0.472 204 A N 1.696 124.465 122.820 -0.084 0.000 2.327 204 A HA 0.462 4.778 4.320 -0.007 0.000 0.255 204 A C -0.035 177.440 177.584 -0.182 0.000 1.099 204 A CA -0.325 51.508 52.037 -0.341 0.000 0.801 204 A CB -0.472 18.070 19.000 -0.763 0.000 1.062 204 A HN 0.923 nan 8.150 nan 0.000 0.496 205 F N -0.665 119.300 119.950 0.025 0.000 3.084 205 F HA -0.266 4.257 4.527 -0.007 0.000 0.286 205 F C 1.112 176.916 175.800 0.007 0.000 0.855 205 F CA 0.763 58.772 58.000 0.015 0.000 1.091 205 F CB -2.372 36.625 39.000 -0.005 0.000 1.177 205 F HN 0.643 nan 8.300 nan 0.000 0.542 206 S N -1.115 114.650 115.700 0.109 0.000 3.581 206 S HA -0.068 4.398 4.470 -0.007 0.000 0.354 206 S C 1.474 176.103 174.600 0.048 0.000 1.059 206 S CA 1.255 59.501 58.200 0.077 0.000 1.060 206 S CB -1.492 61.746 63.200 0.063 0.000 0.908 206 S HN 2.179 nan 8.310 nan 0.000 0.475 207 G N 0.287 109.118 108.800 0.052 0.000 2.184 207 G HA2 -0.348 3.608 3.960 -0.007 0.000 0.264 207 G HA3 -0.348 3.608 3.960 -0.007 0.000 0.264 207 G C -0.192 174.613 174.900 -0.159 0.000 0.975 207 G CA 0.618 45.604 45.100 -0.190 0.000 0.642 207 G HN 0.913 nan 8.290 nan 0.000 0.536 208 E N 0.751 120.950 120.200 -0.001 0.000 2.529 208 E HA 0.391 4.736 4.350 -0.007 0.000 0.259 208 E C 0.823 177.387 176.600 -0.060 0.000 0.966 208 E CA 0.195 56.578 56.400 -0.029 0.000 0.937 208 E CB 0.272 29.965 29.700 -0.011 0.000 0.923 208 E HN 0.850 nan 8.360 nan 0.000 0.468 209 A N 6.264 129.034 122.820 -0.084 0.000 2.343 209 A HA 0.153 4.469 4.320 -0.007 0.000 0.305 209 A C -0.159 177.355 177.584 -0.117 0.000 1.308 209 A CA -0.575 51.415 52.037 -0.077 0.000 0.949 209 A CB 0.287 19.250 19.000 -0.061 0.000 1.148 209 A HN 0.477 nan 8.150 nan 0.000 0.545 210 K N 2.001 122.284 120.400 -0.194 0.000 2.276 210 K HA 0.058 4.374 4.320 -0.007 0.000 0.259 210 K C 0.547 177.072 176.600 -0.125 0.000 1.001 210 K CA -0.208 55.893 56.287 -0.310 0.000 0.927 210 K CB 0.552 32.575 32.500 -0.795 0.000 0.969 210 K HN 0.922 nan 8.250 nan 0.000 0.490 211 N N 0.434 119.095 118.700 -0.065 0.000 2.366 211 N HA -0.013 4.723 4.740 -0.007 0.000 0.277 211 N C 0.754 176.295 175.510 0.051 0.000 1.275 211 N CA -0.133 52.920 53.050 0.005 0.000 0.964 211 N CB 0.408 38.904 38.487 0.015 0.000 1.167 211 N HN 0.507 nan 8.380 nan 0.000 0.568 212 K N -0.110 120.320 120.400 0.050 0.000 2.063 212 K HA -0.205 4.110 4.320 -0.007 0.000 0.208 212 K C 1.700 178.343 176.600 0.072 0.000 1.048 212 K CA 1.399 57.723 56.287 0.062 0.000 0.928 212 K CB -0.137 32.398 32.500 0.060 0.000 0.713 212 K HN 0.595 nan 8.250 nan 0.000 0.442 213 K N -0.331 120.110 120.400 0.067 0.000 2.063 213 K HA -0.228 4.088 4.320 -0.007 0.000 0.208 213 K C 2.122 178.751 176.600 0.048 0.000 1.048 213 K CA 1.678 57.996 56.287 0.051 0.000 0.928 213 K CB -0.314 32.211 32.500 0.042 0.000 0.713 213 K HN 0.277 nan 8.250 nan 0.000 0.442 214 Y N 0.584 120.852 120.300 -0.053 0.000 2.181 214 Y HA -0.233 4.313 4.550 -0.007 0.000 0.288 214 Y C 2.097 177.915 175.900 -0.137 0.000 1.146 214 Y CA 1.615 59.659 58.100 -0.093 0.000 1.164 214 Y CB -0.135 38.262 38.460 -0.104 0.000 0.982 214 Y HN 0.213 nan 8.280 nan 0.000 0.515 215 A N -0.227 122.667 122.820 0.123 0.000 1.877 215 A HA -0.184 4.132 4.320 -0.007 0.000 0.216 215 A C 1.964 179.522 177.584 -0.044 0.000 1.186 215 A CA 1.705 53.751 52.037 0.015 0.000 0.620 215 A CB -1.006 18.009 19.000 0.024 0.000 0.822 215 A HN 0.433 nan 8.150 nan 0.000 0.443 216 L N 0.166 121.398 121.223 0.015 0.000 2.131 216 L HA -0.153 4.183 4.340 -0.007 0.000 0.210 216 L C 2.007 178.874 176.870 -0.005 0.000 1.092 216 L CA 2.215 57.090 54.840 0.059 0.000 0.759 216 L CB -1.192 40.929 42.059 0.103 0.000 0.903 216 L HN 0.503 nan 8.230 nan 0.000 0.435 217 D N -0.915 119.431 120.400 -0.089 0.000 2.144 217 D HA -0.151 4.484 4.640 -0.007 0.000 0.200 217 D C 2.153 178.344 176.300 -0.182 0.000 0.978 217 D CA 0.776 54.691 54.000 -0.143 0.000 0.833 217 D CB 0.230 40.882 40.800 -0.247 0.000 0.961 217 D HN 0.101 nan 8.370 nan 0.000 0.470 218 I N 0.513 120.911 120.570 -0.287 0.000 2.353 218 I HA -0.121 4.045 4.170 -0.007 0.000 0.248 218 I C 2.317 178.299 176.117 -0.225 0.000 1.119 218 I CA 0.653 61.716 61.300 -0.395 0.000 1.417 218 I CB -0.847 36.643 38.000 -0.851 0.000 1.078 218 I HN 0.158 nan 8.210 nan 0.000 0.421 219 I N 0.871 121.348 120.570 -0.155 0.000 2.226 219 I HA -0.326 3.840 4.170 -0.007 0.000 0.245 219 I C 2.637 178.769 176.117 0.024 0.000 1.100 219 I CA 1.365 62.613 61.300 -0.086 0.000 1.374 219 I CB -0.389 37.494 38.000 -0.196 0.000 1.057 219 I HN 0.201 nan 8.210 nan 0.000 0.413 220 K N 1.142 121.578 120.400 0.059 0.000 2.032 220 K HA -0.283 4.033 4.320 -0.007 0.000 0.209 220 K C 2.169 178.857 176.600 0.147 0.000 1.048 220 K CA 1.895 58.269 56.287 0.146 0.000 0.927 220 K CB -0.194 32.376 32.500 0.116 0.000 0.712 220 K HN 0.302 nan 8.250 nan 0.000 0.441 221 E N 0.126 120.367 120.200 0.068 0.000 2.058 221 E HA -0.218 4.127 4.350 -0.007 0.000 0.194 221 E C 1.796 178.487 176.600 0.151 0.000 0.997 221 E CA 2.152 58.598 56.400 0.077 0.000 0.801 221 E CB -0.215 29.500 29.700 0.025 0.000 0.746 221 E HN 0.578 nan 8.360 nan 0.000 0.450 222 T N -1.988 112.664 114.554 0.165 0.000 2.867 222 T HA -0.183 4.162 4.350 -0.007 0.000 0.268 222 T C 1.984 176.900 174.700 0.361 0.000 1.057 222 T CA 1.497 63.749 62.100 0.254 0.000 1.136 222 T CB -0.618 68.375 68.868 0.209 0.000 0.874 222 T HN 0.340 nan 8.240 nan 0.000 0.466 223 H N 1.144 120.335 119.070 0.202 0.000 2.357 223 H HA -0.085 4.466 4.556 -0.007 0.000 0.301 223 H C 1.549 177.087 175.328 0.351 0.000 1.082 223 H CA 1.498 57.700 56.048 0.258 0.000 1.342 223 H CB -0.002 29.861 29.762 0.169 0.000 1.389 223 H HN 0.345 nan 8.280 nan 0.000 0.511 224 D N -0.102 120.420 120.400 0.204 0.000 2.117 224 D HA -0.106 4.530 4.640 -0.007 0.000 0.197 224 D C 2.348 178.739 176.300 0.151 0.000 0.987 224 D CA 0.954 55.020 54.000 0.109 0.000 0.829 224 D CB -0.240 40.618 40.800 0.097 0.000 0.961 224 D HN 0.257 nan 8.370 nan 0.000 0.460 225 S N 0.039 115.886 115.700 0.246 0.000 2.368 225 S HA -0.169 4.297 4.470 -0.007 0.000 0.225 225 S C 1.666 176.523 174.600 0.428 0.000 1.030 225 S CA 0.893 59.294 58.200 0.334 0.000 0.999 225 S CB -0.411 63.016 63.200 0.379 0.000 0.844 225 S HN 0.483 nan 8.310 nan 0.000 0.459 226 W N 2.593 124.047 121.300 0.256 0.000 2.388 226 W HA -0.025 4.631 4.660 -0.007 0.000 0.294 226 W C 1.866 178.360 176.519 -0.041 0.000 1.212 226 W CA 0.985 58.414 57.345 0.141 0.000 1.271 226 W CB -0.128 29.453 29.460 0.201 0.000 1.126 226 W HN 0.114 nan 8.180 nan 0.000 0.535 227 K N 0.031 120.380 120.400 -0.084 0.000 2.057 227 K HA -0.287 4.029 4.320 -0.007 0.000 0.207 227 K C 2.119 178.499 176.600 -0.368 0.000 1.049 227 K CA 1.908 57.974 56.287 -0.368 0.000 0.931 227 K CB -0.509 31.895 32.500 -0.159 0.000 0.714 227 K HN 0.341 nan 8.250 nan 0.000 0.440 228 Q N 1.104 120.798 119.800 -0.177 0.000 2.050 228 Q HA -0.202 4.134 4.340 -0.007 0.000 0.202 228 Q C 2.222 178.093 176.000 -0.216 0.000 0.980 228 Q CA 1.325 57.050 55.803 -0.131 0.000 0.840 228 Q CB -0.114 28.624 28.738 0.000 0.000 0.898 228 Q HN 0.201 nan 8.270 nan 0.000 0.424 229 L N 0.567 121.635 121.223 -0.258 0.000 1.990 229 L HA -0.188 4.148 4.340 -0.007 0.000 0.213 229 L C 2.220 178.740 176.870 -0.584 0.000 1.072 229 L CA 1.784 56.361 54.840 -0.438 0.000 0.755 229 L CB -0.728 40.910 42.059 -0.701 0.000 0.889 229 L HN 0.441 nan 8.230 nan 0.000 0.432 230 I N -0.236 119.817 120.570 -0.861 0.000 2.493 230 I HA -0.093 4.072 4.170 -0.007 0.000 0.254 230 I C 2.198 177.982 176.117 -0.555 0.000 1.160 230 I CA 1.295 62.060 61.300 -0.891 0.000 1.445 230 I CB -0.496 36.675 38.000 -1.382 0.000 1.086 230 I HN 0.320 nan 8.210 nan 0.000 0.433 231 A N -0.121 122.428 122.820 -0.452 0.000 2.206 231 A HA 0.347 4.663 4.320 -0.007 0.000 0.211 231 A C 1.894 179.346 177.584 -0.219 0.000 1.158 231 A CA 0.657 52.521 52.037 -0.288 0.000 0.761 231 A CB -1.042 17.817 19.000 -0.235 0.000 0.801 231 A HN 0.766 nan 8.150 nan 0.000 0.473 232 G N -1.799 106.857 108.800 -0.240 0.000 2.136 232 G HA2 -0.240 3.715 3.960 -0.007 0.000 0.242 232 G HA3 -0.240 3.715 3.960 -0.007 0.000 0.242 232 G C 0.671 175.499 174.900 -0.121 0.000 0.989 232 G CA 0.660 45.656 45.100 -0.172 0.000 0.682 232 G HN 0.516 nan 8.290 nan 0.000 0.522 233 K N -0.251 120.076 120.400 -0.121 0.000 2.358 233 K HA 0.512 4.827 4.320 -0.007 0.000 0.200 233 K C 1.320 177.904 176.600 -0.026 0.000 1.030 233 K CA 0.548 56.794 56.287 -0.069 0.000 1.097 233 K CB 1.001 33.459 32.500 -0.069 0.000 0.862 233 K HN 0.873 nan 8.250 nan 0.000 0.534 234 S N 1.426 117.117 115.700 -0.016 0.000 2.572 234 S HA 0.014 4.480 4.470 -0.007 0.000 0.279 234 S C 1.597 176.241 174.600 0.072 0.000 1.341 234 S CA 0.199 58.448 58.200 0.082 0.000 1.043 234 S CB 0.922 64.217 63.200 0.160 0.000 0.887 234 S HN 0.533 nan 8.310 nan 0.000 0.516 235 S N 2.097 117.851 115.700 0.091 0.000 2.447 235 S HA -0.023 4.443 4.470 -0.007 0.000 0.233 235 S C 0.232 174.881 174.600 0.081 0.000 1.006 235 S CA 0.922 59.162 58.200 0.067 0.000 0.957 235 S CB -0.254 62.978 63.200 0.054 0.000 0.773 235 S HN 0.809 nan 8.310 nan 0.000 0.507 236 D N 0.392 120.873 120.400 0.135 0.000 2.333 236 D HA 0.216 4.852 4.640 -0.007 0.000 0.225 236 D C 0.182 176.624 176.300 0.237 0.000 1.345 236 D CA -0.026 54.060 54.000 0.143 0.000 0.971 236 D CB 1.214 42.089 40.800 0.124 0.000 1.451 236 D HN 0.094 nan 8.370 nan 0.000 0.561 237 S N 2.526 118.310 115.700 0.141 0.000 2.650 237 S HA 0.003 4.469 4.470 -0.007 0.000 0.219 237 S C 0.714 175.393 174.600 0.132 0.000 0.960 237 S CA -0.260 57.989 58.200 0.081 0.000 0.925 237 S CB -0.139 63.012 63.200 -0.082 0.000 0.775 237 S HN 0.449 nan 8.310 nan 0.000 0.525 238 K N 0.519 121.025 120.400 0.176 0.000 3.069 238 K HA -0.188 4.128 4.320 -0.007 0.000 0.267 238 K C 0.938 177.611 176.600 0.123 0.000 1.082 238 K CA 0.735 57.126 56.287 0.174 0.000 0.782 238 K CB -2.637 30.025 32.500 0.270 0.000 1.230 238 K HN 1.230 nan 8.250 nan 0.000 0.488 239 G N 0.126 108.974 108.800 0.079 0.000 2.168 239 G HA2 -0.333 3.622 3.960 -0.007 0.000 0.257 239 G HA3 -0.333 3.622 3.960 -0.007 0.000 0.257 239 G C 0.344 175.284 174.900 0.066 0.000 0.997 239 G CA 0.416 45.552 45.100 0.061 0.000 0.708 239 G HN 0.458 nan 8.290 nan 0.000 0.520 240 I N 0.917 121.526 120.570 0.065 0.000 2.618 240 I HA 0.085 4.251 4.170 -0.007 0.000 0.284 240 I C 0.542 176.690 176.117 0.052 0.000 1.146 240 I CA -0.271 61.080 61.300 0.085 0.000 1.425 240 I CB 0.601 38.640 38.000 0.064 0.000 1.383 240 I HN 0.026 nan 8.210 nan 0.000 0.562 241 D N 7.176 127.637 120.400 0.102 0.000 2.338 241 D HA 0.108 4.744 4.640 -0.007 0.000 0.255 241 D C 0.513 176.892 176.300 0.132 0.000 1.237 241 D CA 0.126 54.181 54.000 0.092 0.000 0.883 241 D CB 0.930 41.795 40.800 0.109 0.000 1.087 241 D HN 0.400 nan 8.370 nan 0.000 0.485 242 L N 2.899 124.110 121.223 -0.020 0.000 2.653 242 L HA 0.085 4.421 4.340 -0.007 0.000 0.231 242 L C 0.960 177.741 176.870 -0.149 0.000 1.153 242 L CA -0.081 54.620 54.840 -0.232 0.000 0.933 242 L CB -0.038 41.806 42.059 -0.359 0.000 1.175 242 L HN 0.201 nan 8.230 nan 0.000 0.473 243 T N 2.760 117.324 114.554 0.016 0.000 2.908 243 T HA 0.073 4.419 4.350 -0.007 0.000 0.301 243 T C 0.238 175.007 174.700 0.115 0.000 1.019 243 T CA 0.155 62.280 62.100 0.041 0.000 1.152 243 T CB 0.039 68.940 68.868 0.056 0.000 0.966 243 T HN 0.452 nan 8.240 nan 0.000 0.540 244 N N 0.789 119.545 118.700 0.093 0.000 2.525 244 N HA 0.374 5.110 4.740 -0.007 0.000 0.270 244 N C 0.006 175.595 175.510 0.132 0.000 1.321 244 N CA -0.890 52.259 53.050 0.164 0.000 0.797 244 N CB 1.992 40.597 38.487 0.196 0.000 1.529 244 N HN 0.387 nan 8.380 nan 0.000 0.491 245 V N -3.598 116.411 119.914 0.159 0.000 3.380 245 V HA 0.286 4.402 4.120 -0.007 0.000 0.307 245 V C 0.980 177.249 176.094 0.292 0.000 1.434 245 V CA 1.022 63.379 62.300 0.095 0.000 1.075 245 V CB -0.540 31.308 31.823 0.041 0.000 0.954 245 V HN 0.937 nan 8.190 nan 0.000 0.444 246 T N -2.083 112.692 114.554 0.368 0.000 3.058 246 T HA 0.442 4.788 4.350 -0.007 0.000 0.278 246 T C 0.293 175.104 174.700 0.184 0.000 0.974 246 T CA 0.076 62.358 62.100 0.303 0.000 0.893 246 T CB -0.117 68.876 68.868 0.208 0.000 1.138 246 T HN 0.354 nan 8.240 nan 0.000 0.529 247 L N 2.716 124.040 121.223 0.169 0.000 2.506 247 L HA 0.426 4.762 4.340 -0.007 0.000 0.247 247 L C -1.743 174.890 176.870 -0.395 0.000 1.141 247 L CA -2.355 52.459 54.840 -0.044 0.000 0.973 247 L CB 1.249 43.348 42.059 0.068 0.000 1.319 247 L HN -0.094 nan 8.230 nan 0.000 0.455 248 P HA -0.200 nan 4.420 nan 0.000 0.217 248 P C 0.442 177.472 177.300 -0.451 0.000 1.148 248 P CA 1.302 63.691 63.100 -1.184 0.000 0.828 248 P CB 0.361 31.573 31.700 -0.812 0.000 0.783 249 D N -0.234 120.006 120.400 -0.267 0.000 2.336 249 D HA 0.003 4.639 4.640 -0.007 0.000 0.229 249 D C 0.800 177.022 176.300 -0.131 0.000 1.061 249 D CA 0.613 54.518 54.000 -0.158 0.000 0.875 249 D CB -0.326 40.402 40.800 -0.120 0.000 0.904 249 D HN 0.334 nan 8.370 nan 0.000 0.525 250 T N -2.454 112.023 114.554 -0.129 0.000 2.907 250 T HA 0.352 4.698 4.350 -0.007 0.000 0.284 250 T C -1.914 172.754 174.700 -0.053 0.000 1.004 250 T CA -1.802 60.230 62.100 -0.113 0.000 1.063 250 T CB 2.312 71.097 68.868 -0.140 0.000 0.992 250 T HN -0.312 nan 8.240 nan 0.000 0.483 251 P HA -0.014 nan 4.420 nan 0.000 0.221 251 P C 1.167 178.455 177.300 -0.019 0.000 1.145 251 P CA 0.896 63.969 63.100 -0.045 0.000 0.795 251 P CB -0.111 31.546 31.700 -0.071 0.000 0.775 252 T N -6.223 108.312 114.554 -0.032 0.000 3.134 252 T HA 0.098 4.444 4.350 -0.007 0.000 0.260 252 T C 0.218 174.941 174.700 0.038 0.000 1.027 252 T CA -0.559 61.527 62.100 -0.023 0.000 0.913 252 T CB -0.973 67.845 68.868 -0.084 0.000 1.046 252 T HN -0.079 nan 8.240 nan 0.000 0.553 253 Y N 2.680 122.946 120.300 -0.057 0.000 2.610 253 Y HA 0.412 4.957 4.550 -0.007 0.000 0.332 253 Y C 0.232 176.124 175.900 -0.014 0.000 1.201 253 Y CA -0.456 57.628 58.100 -0.027 0.000 1.465 253 Y CB 0.461 38.907 38.460 -0.024 0.000 1.283 253 Y HN 0.223 nan 8.280 nan 0.000 0.563 254 S N 6.222 121.648 115.700 -0.457 0.000 2.357 254 S HA 0.220 4.686 4.470 -0.007 0.000 0.209 254 S C 0.272 174.616 174.600 -0.427 0.000 0.981 254 S CA -0.810 57.142 58.200 -0.414 0.000 1.106 254 S CB 0.300 63.399 63.200 -0.168 0.000 1.266 254 S HN 0.905 nan 8.310 nan 0.000 0.410 255 K N 2.088 122.142 120.400 -0.575 0.000 2.152 255 K HA -0.073 4.243 4.320 -0.007 0.000 0.206 255 K C 1.904 178.411 176.600 -0.155 0.000 1.048 255 K CA 1.548 57.651 56.287 -0.308 0.000 0.933 255 K CB -0.112 32.254 32.500 -0.223 0.000 0.721 255 K HN 0.663 nan 8.250 nan 0.000 0.447 256 A N 0.538 123.272 122.820 -0.144 0.000 2.235 256 A HA 0.109 4.424 4.320 -0.007 0.000 0.208 256 A C 2.024 179.566 177.584 -0.070 0.000 1.172 256 A CA 1.018 53.003 52.037 -0.088 0.000 0.786 256 A CB -0.288 18.667 19.000 -0.075 0.000 0.804 256 A HN 0.305 nan 8.150 nan 0.000 0.479 257 A N -0.519 122.258 122.820 -0.073 0.000 2.015 257 A HA -0.071 4.244 4.320 -0.007 0.000 0.219 257 A C 2.350 179.909 177.584 -0.043 0.000 1.163 257 A CA 1.780 53.791 52.037 -0.044 0.000 0.646 257 A CB -0.701 18.284 19.000 -0.025 0.000 0.806 257 A HN 0.504 nan 8.150 nan 0.000 0.448 258 S N 0.106 115.778 115.700 -0.046 0.000 2.370 258 S HA -0.186 4.280 4.470 -0.007 0.000 0.226 258 S C 1.504 176.059 174.600 -0.074 0.000 1.033 258 S CA 1.712 59.881 58.200 -0.052 0.000 1.011 258 S CB -0.490 62.692 63.200 -0.030 0.000 0.852 258 S HN 0.619 nan 8.310 nan 0.000 0.457 259 D N 1.282 121.645 120.400 -0.061 0.000 2.264 259 D HA 0.038 4.674 4.640 -0.007 0.000 0.208 259 D C 1.834 178.095 176.300 -0.065 0.000 0.966 259 D CA 1.036 55.001 54.000 -0.058 0.000 0.864 259 D CB -0.429 40.343 40.800 -0.046 0.000 0.933 259 D HN 0.505 nan 8.370 nan 0.000 0.499 260 A N 0.455 123.235 122.820 -0.067 0.000 2.169 260 A HA 0.033 4.349 4.320 -0.007 0.000 0.212 260 A C 0.965 178.497 177.584 -0.087 0.000 1.153 260 A CA -0.033 51.968 52.037 -0.060 0.000 0.756 260 A CB -0.083 18.892 19.000 -0.041 0.000 0.813 260 A HN 0.036 nan 8.150 nan 0.000 0.471 261 I N 1.332 121.813 120.570 -0.148 0.000 2.496 261 I HA 0.195 4.360 4.170 -0.007 0.000 0.285 261 I C -2.201 173.803 176.117 -0.188 0.000 1.080 261 I CA -2.531 58.618 61.300 -0.253 0.000 1.404 261 I CB -0.141 37.552 38.000 -0.511 0.000 1.403 261 I HN 0.017 nan 8.210 nan 0.000 0.539 262 P HA 0.188 nan 4.420 nan 0.000 0.271 262 P C -2.437 174.808 177.300 -0.092 0.000 1.233 262 P CA -0.805 62.245 63.100 -0.083 0.000 0.789 262 P CB -0.451 31.229 31.700 -0.035 0.000 0.951 263 P HA 0.096 nan 4.420 nan 0.000 0.272 263 P C -0.603 176.687 177.300 -0.017 0.000 1.240 263 P CA -0.225 62.853 63.100 -0.037 0.000 0.791 263 P CB 0.189 31.876 31.700 -0.021 0.000 0.978 264 A N 1.781 124.598 122.820 -0.005 0.000 2.561 264 A HA 0.308 4.624 4.320 -0.007 0.000 0.234 264 A C 0.633 178.229 177.584 0.021 0.000 1.055 264 A CA 0.539 52.586 52.037 0.017 0.000 0.756 264 A CB -0.752 18.261 19.000 0.021 0.000 0.986 264 A HN 0.549 nan 8.150 nan 0.000 0.505 265 S N 2.180 117.900 115.700 0.032 0.000 2.472 265 S HA 0.328 4.794 4.470 -0.007 0.000 0.191 265 S C -0.469 174.160 174.600 0.049 0.000 1.244 265 S CA -0.418 57.803 58.200 0.036 0.000 1.227 265 S CB -0.383 62.839 63.200 0.036 0.000 1.381 265 S HN 0.765 nan 8.310 nan 0.000 0.394 266 L N 2.612 123.865 121.223 0.050 0.000 2.477 266 L HA 0.379 4.715 4.340 -0.007 0.000 0.272 266 L C -0.208 176.700 176.870 0.064 0.000 1.157 266 L CA 0.282 55.162 54.840 0.066 0.000 0.889 266 L CB 0.373 42.467 42.059 0.059 0.000 1.158 266 L HN 0.422 nan 8.230 nan 0.000 0.473 267 K N 4.110 124.558 120.400 0.080 0.000 2.238 267 K HA 0.696 5.011 4.320 -0.007 0.000 0.239 267 K C -0.438 176.204 176.600 0.070 0.000 0.987 267 K CA -0.919 55.408 56.287 0.068 0.000 0.857 267 K CB 1.387 33.929 32.500 0.069 0.000 1.154 267 K HN 0.643 nan 8.250 nan 0.000 0.439 268 A N 1.327 124.178 122.820 0.053 0.000 2.483 268 A HA 0.051 4.367 4.320 -0.007 0.000 0.238 268 A C -0.584 177.028 177.584 0.047 0.000 1.070 268 A CA -0.203 51.861 52.037 0.046 0.000 0.770 268 A CB -0.178 18.842 19.000 0.034 0.000 1.008 268 A HN 0.677 nan 8.150 nan 0.000 0.497 269 D N 1.074 121.497 120.400 0.038 0.000 2.586 269 D HA 0.312 4.947 4.640 -0.007 0.000 0.234 269 D C 0.708 177.024 176.300 0.025 0.000 1.132 269 D CA 1.533 55.547 54.000 0.023 0.000 0.860 269 D CB 0.426 41.236 40.800 0.017 0.000 1.159 269 D HN 0.751 nan 8.370 nan 0.000 0.490 270 A N 4.168 127.004 122.820 0.026 0.000 2.332 270 A HA 0.488 4.804 4.320 -0.007 0.000 0.258 270 A C -2.116 175.487 177.584 0.030 0.000 1.087 270 A CA -1.136 50.922 52.037 0.034 0.000 0.802 270 A CB 0.013 19.040 19.000 0.045 0.000 1.042 270 A HN 0.359 nan 8.150 nan 0.000 0.489 271 P HA 0.279 nan 4.420 nan 0.000 0.269 271 P C -0.827 176.473 177.300 0.001 0.000 1.209 271 P CA 0.273 63.377 63.100 0.008 0.000 0.776 271 P CB 0.352 32.053 31.700 0.003 0.000 0.876 272 I N 1.383 121.926 120.570 -0.045 0.000 2.377 272 I HA 0.185 4.351 4.170 -0.007 0.000 0.293 272 I C 0.836 176.856 176.117 -0.161 0.000 0.987 272 I CA -0.819 60.393 61.300 -0.148 0.000 1.185 272 I CB 1.031 38.884 38.000 -0.245 0.000 1.341 272 I HN 0.326 nan 8.210 nan 0.000 0.455 273 D N 6.102 126.394 120.400 -0.180 0.000 2.533 273 D HA -0.086 4.550 4.640 -0.007 0.000 0.236 273 D C 0.893 177.114 176.300 -0.132 0.000 1.137 273 D CA 0.175 54.102 54.000 -0.121 0.000 0.867 273 D CB 1.040 41.782 40.800 -0.096 0.000 1.170 273 D HN 0.402 nan 8.370 nan 0.000 0.474 274 K N 1.964 122.318 120.400 -0.077 0.000 2.281 274 K HA -0.131 4.185 4.320 -0.007 0.000 0.203 274 K C 2.045 178.613 176.600 -0.054 0.000 1.046 274 K CA 0.808 57.057 56.287 -0.064 0.000 0.938 274 K CB -0.549 31.926 32.500 -0.043 0.000 0.737 274 K HN 0.571 nan 8.250 nan 0.000 0.458 275 S N 1.404 117.079 115.700 -0.042 0.000 2.392 275 S HA -0.164 4.302 4.470 -0.007 0.000 0.232 275 S C 1.874 176.480 174.600 0.011 0.000 1.041 275 S CA 1.164 59.361 58.200 -0.005 0.000 1.026 275 S CB -0.389 62.824 63.200 0.021 0.000 0.845 275 S HN 0.111 nan 8.310 nan 0.000 0.465 276 I N 2.985 123.519 120.570 -0.061 0.000 2.567 276 I HA -0.093 4.072 4.170 -0.007 0.000 0.257 276 I C 1.657 177.780 176.117 0.010 0.000 1.184 276 I CA 0.829 62.098 61.300 -0.052 0.000 1.451 276 I CB -1.688 36.136 38.000 -0.294 0.000 1.089 276 I HN 0.229 nan 8.210 nan 0.000 0.441 277 D N 1.166 121.552 120.400 -0.023 0.000 2.182 277 D HA -0.163 4.473 4.640 -0.007 0.000 0.201 277 D C 1.353 177.649 176.300 -0.008 0.000 0.986 277 D CA 0.721 54.703 54.000 -0.030 0.000 0.847 277 D CB -0.190 40.577 40.800 -0.055 0.000 0.942 277 D HN 0.319 nan 8.370 nan 0.000 0.467 278 K N 0.381 120.796 120.400 0.026 0.000 2.511 278 K HA -0.106 4.210 4.320 -0.007 0.000 0.280 278 K C -0.562 176.102 176.600 0.107 0.000 1.008 278 K CA -0.102 56.180 56.287 -0.008 0.000 1.050 278 K CB 0.363 32.767 32.500 -0.159 0.000 0.889 278 K HN -0.064 nan 8.250 nan 0.000 0.484 279 W N 6.157 127.404 121.300 -0.087 0.000 2.316 279 W HA 0.270 4.927 4.660 -0.005 0.000 0.308 279 W C -1.141 175.284 176.519 -0.157 0.000 1.106 279 W CA -1.187 56.130 57.345 -0.047 0.000 1.262 279 W CB 0.073 29.532 29.460 -0.001 0.000 1.233 279 W HN 0.431 nan 8.180 nan 0.000 0.447 280 F N 5.457 125.501 119.950 0.156 0.000 2.411 280 F HA 0.285 4.809 4.527 -0.005 0.000 0.350 280 F C -0.167 175.504 175.800 -0.214 0.000 1.114 280 F CA -0.331 57.698 58.000 0.048 0.000 1.135 280 F CB 0.460 39.487 39.000 0.045 0.000 1.120 280 F HN -0.025 nan 8.300 nan 0.000 0.495 281 F N 5.098 125.081 119.950 0.055 0.000 2.313 281 F HA 0.448 4.970 4.527 -0.009 0.000 0.369 281 F C 0.266 176.082 175.800 0.027 0.000 1.109 281 F CA -0.479 57.492 58.000 -0.049 0.000 1.132 281 F CB 0.259 39.129 39.000 -0.217 0.000 1.291 281 F HN 0.244 nan 8.300 nan 0.000 0.496 282 I N 0.000 120.647 120.570 0.128 0.000 2.984 282 I HA 0.000 4.166 4.170 -0.007 0.000 0.288 282 I CA 0.000 61.357 61.300 0.096 0.000 1.566 282 I CB 0.000 38.030 38.000 0.050 0.000 1.214 282 I HN 0.000 nan 8.210 nan 0.000 0.494