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 1c1e_1_L DATA FIRST_RESID 1 DATA SEQUENCE ELVMTQTPLS LPVSLGDQAS IScRSSSNGN TYLHWYLQKP GQSPKFLIYK DATA SEQUENCE VSNRFSGVPD RFGGSGSGTD FILKISRVEA EDLGVYFcFQ STHFFPTFGG DATA SEQUENCE GTKLEIKSAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN R 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.599 176.600 -0.002 0.000 1.382 1 E CA 0.000 56.406 56.400 0.010 0.000 0.976 1 E CB 0.000 29.711 29.700 0.018 0.000 0.812 2 L N 1.853 123.075 121.223 -0.003 0.000 2.283 2 L HA 0.246 4.586 4.340 0.000 0.000 0.287 2 L C -0.433 176.442 176.870 0.008 0.000 1.073 2 L CA -0.386 54.451 54.840 -0.005 0.000 0.822 2 L CB 0.861 42.920 42.059 -0.001 0.000 1.186 2 L HN 0.230 nan 8.230 nan 0.000 0.436 3 V N 5.995 125.920 119.914 0.018 0.000 2.432 3 V HA 0.288 4.408 4.120 0.000 0.000 0.271 3 V C 0.331 176.449 176.094 0.040 0.000 1.046 3 V CA -0.388 61.932 62.300 0.034 0.000 0.945 3 V CB 1.178 33.022 31.823 0.034 0.000 0.992 3 V HN 0.587 nan 8.190 nan 0.000 0.471 4 M N 4.182 123.814 119.600 0.053 0.000 2.072 4 M HA 0.367 4.847 4.480 0.000 0.000 0.331 4 M C -0.172 176.180 176.300 0.088 0.000 1.004 4 M CA -0.124 55.210 55.300 0.056 0.000 0.952 4 M CB 1.086 33.707 32.600 0.036 0.000 1.511 4 M HN 0.511 nan 8.290 nan 0.000 0.422 5 T N 3.961 118.567 114.554 0.087 0.000 2.756 5 T HA 0.458 4.808 4.350 0.000 0.000 0.290 5 T C 0.067 174.833 174.700 0.111 0.000 0.985 5 T CA -0.491 61.665 62.100 0.093 0.000 0.955 5 T CB 1.193 70.107 68.868 0.076 0.000 0.930 5 T HN 0.495 nan 8.240 nan 0.000 0.451 6 Q N 1.789 121.662 119.800 0.122 0.000 2.274 6 Q HA 0.663 5.003 4.340 0.000 0.000 0.260 6 Q C -0.076 175.994 176.000 0.117 0.000 0.974 6 Q CA -0.813 55.077 55.803 0.146 0.000 0.876 6 Q CB 1.998 30.837 28.738 0.170 0.000 1.297 6 Q HN 0.709 nan 8.270 nan 0.000 0.446 7 T N 0.189 114.817 114.554 0.123 0.000 2.956 7 T HA 0.610 4.960 4.350 0.000 0.000 0.312 7 T C -2.808 171.942 174.700 0.084 0.000 1.151 7 T CA -1.824 60.327 62.100 0.086 0.000 1.024 7 T CB 1.932 70.840 68.868 0.067 0.000 1.140 7 T HN 0.311 nan 8.240 nan 0.000 0.473 8 P HA 0.309 nan 4.420 nan 0.000 0.284 8 P C 0.931 178.256 177.300 0.042 0.000 1.292 8 P CA -0.852 62.273 63.100 0.042 0.000 0.800 8 P CB 1.186 32.903 31.700 0.028 0.000 1.188 9 L N -0.949 120.289 121.223 0.024 0.000 2.072 9 L HA -0.005 4.335 4.340 0.000 0.000 0.205 9 L C 1.130 178.007 176.870 0.011 0.000 1.079 9 L CA 1.739 56.587 54.840 0.013 0.000 0.752 9 L CB -0.206 41.849 42.059 -0.007 0.000 0.906 9 L HN 0.435 nan 8.230 nan 0.000 0.436 10 S N -0.660 115.046 115.700 0.010 0.000 2.557 10 S HA 0.469 4.939 4.470 0.000 0.000 0.291 10 S C -1.057 173.566 174.600 0.038 0.000 1.116 10 S CA -0.605 57.609 58.200 0.023 0.000 0.992 10 S CB 1.683 64.879 63.200 -0.007 0.000 1.028 10 S HN 0.085 nan 8.310 nan 0.000 0.484 11 L N 6.803 128.062 121.223 0.060 0.000 2.388 11 L HA 0.647 4.987 4.340 0.000 0.000 0.267 11 L C -2.744 174.175 176.870 0.082 0.000 0.995 11 L CA -1.804 53.069 54.840 0.057 0.000 0.864 11 L CB 1.550 43.631 42.059 0.036 0.000 1.216 11 L HN 0.385 nan 8.230 nan 0.000 0.430 12 P HA 0.394 nan 4.420 nan 0.000 0.281 12 P C -1.201 176.155 177.300 0.093 0.000 1.252 12 P CA -0.190 62.995 63.100 0.141 0.000 0.778 12 P CB 1.297 33.125 31.700 0.213 0.000 0.895 13 V N -0.043 119.917 119.914 0.077 0.000 3.114 13 V HA 0.661 4.781 4.120 0.000 0.000 0.308 13 V C -0.406 175.702 176.094 0.023 0.000 1.168 13 V CA -0.877 61.445 62.300 0.037 0.000 1.015 13 V CB 2.119 33.951 31.823 0.015 0.000 1.050 13 V HN 0.275 nan 8.190 nan 0.000 0.433 14 S N 2.306 118.008 115.700 0.003 0.000 2.480 14 S HA 0.668 5.138 4.470 0.000 0.000 0.286 14 S C -0.304 174.288 174.600 -0.014 0.000 1.180 14 S CA -0.391 57.803 58.200 -0.010 0.000 1.075 14 S CB 0.884 64.075 63.200 -0.016 0.000 0.996 14 S HN 0.666 nan 8.310 nan 0.000 0.487 15 L N 3.217 124.432 121.223 -0.014 0.000 2.543 15 L HA 0.206 4.546 4.340 0.000 0.000 0.285 15 L C 1.653 178.508 176.870 -0.024 0.000 1.236 15 L CA 2.032 56.863 54.840 -0.015 0.000 0.871 15 L CB -0.388 41.664 42.059 -0.011 0.000 1.121 15 L HN 1.014 nan 8.230 nan 0.000 0.501 16 G N 1.457 110.238 108.800 -0.032 0.000 2.268 16 G HA2 -0.249 3.711 3.960 0.000 0.000 0.240 16 G HA3 -0.249 3.711 3.960 0.000 0.000 0.240 16 G C 0.433 175.305 174.900 -0.047 0.000 1.010 16 G CA 0.197 45.274 45.100 -0.038 0.000 0.618 16 G HN 0.581 nan 8.290 nan 0.000 0.516 17 D N 0.514 120.888 120.400 -0.044 0.000 2.414 17 D HA 0.444 5.084 4.640 0.000 0.000 0.251 17 D C 0.744 177.003 176.300 -0.069 0.000 1.252 17 D CA -0.048 53.923 54.000 -0.047 0.000 0.999 17 D CB 0.434 41.214 40.800 -0.034 0.000 1.093 17 D HN 0.404 nan 8.370 nan 0.000 0.515 18 Q N 0.024 119.782 119.800 -0.070 0.000 2.260 18 Q HA 0.533 4.873 4.340 0.000 0.000 0.242 18 Q C -1.682 174.262 176.000 -0.093 0.000 0.932 18 Q CA -0.623 55.124 55.803 -0.093 0.000 0.891 18 Q CB 1.380 30.070 28.738 -0.080 0.000 1.222 18 Q HN 0.398 nan 8.270 nan 0.000 0.453 19 A N 2.179 124.922 122.820 -0.128 0.000 2.422 19 A HA 0.596 4.917 4.320 0.000 0.000 0.302 19 A C -1.306 176.183 177.584 -0.158 0.000 1.041 19 A CA -0.439 51.521 52.037 -0.128 0.000 0.708 19 A CB 2.032 20.946 19.000 -0.144 0.000 1.257 19 A HN 0.636 nan 8.150 nan 0.000 0.414 20 S N 2.083 117.708 115.700 -0.126 0.000 2.571 20 S HA 0.748 5.218 4.470 0.000 0.000 0.284 20 S C -0.759 173.783 174.600 -0.098 0.000 1.128 20 S CA -0.567 57.557 58.200 -0.128 0.000 0.970 20 S CB 0.490 63.641 63.200 -0.083 0.000 1.039 20 S HN 1.371 nan 8.310 nan 0.000 0.485 21 I N 1.448 121.945 120.570 -0.121 0.000 2.608 21 I HA 0.749 4.919 4.170 0.000 0.000 0.295 21 I C -0.446 175.735 176.117 0.106 0.000 1.049 21 I CA -0.699 60.589 61.300 -0.021 0.000 1.063 21 I CB 2.027 40.000 38.000 -0.046 0.000 1.248 21 I HN 0.565 nan 8.210 nan 0.000 0.424 22 S N 4.429 120.242 115.700 0.189 0.000 2.565 22 S HA 0.669 5.139 4.470 0.000 0.000 0.290 22 S C -0.844 173.972 174.600 0.360 0.000 1.150 22 S CA -0.397 57.962 58.200 0.264 0.000 1.058 22 S CB 1.424 64.715 63.200 0.151 0.000 1.032 22 S HN 0.887 nan 8.310 nan 0.000 0.510 23 c N 5.220 124.051 118.600 0.386 0.000 2.481 23 c HA 0.726 5.296 4.570 0.000 0.000 0.324 23 c C -0.889 173.370 174.090 0.282 0.000 1.170 23 c CA -0.533 55.958 56.329 0.270 0.000 1.361 23 c CB 0.300 42.853 42.510 0.072 0.000 1.977 23 c HN 1.070 nan 8.230 nan 0.000 0.459 24 R N 3.396 124.010 120.500 0.191 0.000 2.621 24 R HA 0.651 4.991 4.340 0.000 0.000 0.292 24 R C -0.419 175.967 176.300 0.143 0.000 0.969 24 R CA -0.156 56.049 56.100 0.174 0.000 0.887 24 R CB 2.397 32.761 30.300 0.106 0.000 1.180 24 R HN 0.890 nan 8.270 nan 0.000 0.450 25 S N 0.018 115.819 115.700 0.169 0.000 2.608 25 S HA 0.148 4.618 4.470 0.000 0.000 0.291 25 S C 1.002 175.650 174.600 0.080 0.000 1.146 25 S CA -0.707 57.561 58.200 0.114 0.000 1.043 25 S CB 1.851 65.135 63.200 0.140 0.000 1.037 25 S HN 0.672 nan 8.310 nan 0.000 0.520 26 S N 0.854 116.584 115.700 0.050 0.000 2.489 26 S HA -0.010 4.460 4.470 0.000 0.000 0.228 26 S C 1.273 175.884 174.600 0.018 0.000 0.995 26 S CA 0.697 58.915 58.200 0.029 0.000 0.934 26 S CB -0.607 62.603 63.200 0.016 0.000 0.771 26 S HN 1.107 nan 8.310 nan 0.000 0.522 27 S N 1.547 117.287 115.700 0.066 0.000 2.874 27 S HA 0.041 4.511 4.470 0.000 0.000 0.271 27 S C 1.170 175.801 174.600 0.051 0.000 1.061 27 S CA 0.225 58.459 58.200 0.057 0.000 1.029 27 S CB -1.029 62.204 63.200 0.055 0.000 0.925 27 S HN 0.532 nan 8.310 nan 0.000 0.459 28 N N 2.681 121.420 118.700 0.066 0.000 2.609 28 N HA 0.254 4.994 4.740 0.000 0.000 0.190 28 N C 1.403 176.935 175.510 0.037 0.000 1.157 28 N CA 1.454 54.541 53.050 0.062 0.000 0.918 28 N CB -0.657 37.887 38.487 0.096 0.000 0.978 28 N HN 0.954 nan 8.380 nan 0.000 0.448 29 G N -1.067 107.746 108.800 0.022 0.000 2.284 29 G HA2 -0.294 3.666 3.960 0.000 0.000 0.230 29 G HA3 -0.294 3.666 3.960 0.000 0.000 0.230 29 G C -0.087 174.780 174.900 -0.055 0.000 1.021 29 G CA 0.047 45.145 45.100 -0.005 0.000 0.619 29 G HN 0.510 nan 8.290 nan 0.000 0.510 30 N N 0.994 119.623 118.700 -0.118 0.000 2.503 30 N HA 0.506 5.246 4.740 0.000 0.000 0.267 30 N C -0.384 174.893 175.510 -0.389 0.000 1.214 30 N CA 0.632 53.480 53.050 -0.337 0.000 0.959 30 N CB 0.940 39.023 38.487 -0.674 0.000 1.142 30 N HN 0.166 nan 8.380 nan 0.000 0.455 31 T N 2.085 116.400 114.554 -0.398 0.000 2.842 31 T HA 0.250 4.600 4.350 0.000 0.000 0.308 31 T C -0.433 174.043 174.700 -0.373 0.000 1.041 31 T CA -0.317 61.632 62.100 -0.252 0.000 0.964 31 T CB -0.218 68.615 68.868 -0.058 0.000 0.972 31 T HN 0.246 nan 8.240 nan 0.000 0.460 32 Y N 3.699 123.863 120.300 -0.227 0.000 2.767 32 Y HA 0.343 4.893 4.550 0.000 0.000 0.354 32 Y C 0.308 175.748 175.900 -0.766 0.000 1.292 32 Y CA -0.874 56.998 58.100 -0.379 0.000 1.749 32 Y CB 0.144 38.451 38.460 -0.255 0.000 1.841 32 Y HN 0.320 nan 8.280 nan 0.000 0.454 33 L N 4.227 125.045 121.223 -0.674 0.000 2.298 33 L HA 0.469 4.809 4.340 0.000 0.000 0.284 33 L C -1.029 175.471 176.870 -0.616 0.000 1.013 33 L CA -0.226 54.137 54.840 -0.795 0.000 0.824 33 L CB 0.244 41.637 42.059 -1.111 0.000 1.221 33 L HN 0.427 nan 8.230 nan 0.000 0.418 34 H N 3.242 122.234 119.070 -0.130 0.000 2.737 34 H HA 0.455 5.011 4.556 0.000 0.000 0.358 34 H C -1.420 173.871 175.328 -0.061 0.000 1.187 34 H CA -0.480 55.616 56.048 0.079 0.000 1.221 34 H CB 1.379 31.345 29.762 0.340 0.000 1.799 34 H HN 0.590 nan 8.280 nan 0.000 0.568 35 W N 0.389 121.824 121.300 0.224 0.000 2.819 35 W HA 0.472 5.133 4.660 0.000 0.000 0.337 35 W C -1.127 175.409 176.519 0.029 0.000 1.077 35 W CA -0.484 56.997 57.345 0.226 0.000 1.226 35 W CB 1.325 30.905 29.460 0.200 0.000 1.419 35 W HN 0.357 nan 8.180 nan 0.000 0.502 36 Y N 2.182 122.863 120.300 0.634 0.000 2.512 36 Y HA 0.596 5.146 4.550 0.000 0.000 0.348 36 Y C -0.564 175.526 175.900 0.316 0.000 0.990 36 Y CA -1.252 57.104 58.100 0.427 0.000 1.033 36 Y CB 1.963 40.636 38.460 0.356 0.000 1.259 36 Y HN 0.143 nan 8.280 nan 0.000 0.461 37 L N 3.399 124.777 121.223 0.258 0.000 2.325 37 L HA 0.503 4.843 4.340 0.000 0.000 0.281 37 L C -1.150 175.735 176.870 0.025 0.000 1.004 37 L CA -0.515 54.277 54.840 -0.081 0.000 0.823 37 L CB 1.594 43.508 42.059 -0.242 0.000 1.236 37 L HN 0.724 nan 8.230 nan 0.000 0.415 38 Q N 5.169 124.982 119.800 0.022 0.000 2.341 38 Q HA 0.323 4.663 4.340 0.000 0.000 0.268 38 Q C -1.156 174.854 176.000 0.016 0.000 1.013 38 Q CA -0.830 55.019 55.803 0.077 0.000 0.798 38 Q CB 1.683 30.545 28.738 0.207 0.000 1.253 38 Q HN 0.470 nan 8.270 nan 0.000 0.457 39 K N 3.847 124.254 120.400 0.012 0.000 2.118 39 K HA 0.395 4.715 4.320 0.000 0.000 0.264 39 K C -2.494 174.123 176.600 0.028 0.000 1.000 39 K CA -2.001 54.294 56.287 0.012 0.000 0.929 39 K CB 0.983 33.493 32.500 0.015 0.000 1.021 39 K HN 0.492 nan 8.250 nan 0.000 0.463 40 P HA -0.019 nan 4.420 nan 0.000 0.260 40 P C 0.602 177.919 177.300 0.029 0.000 1.207 40 P CA 0.856 63.978 63.100 0.037 0.000 0.780 40 P CB 0.123 31.848 31.700 0.041 0.000 0.789 41 G N 2.418 111.234 108.800 0.026 0.000 2.225 41 G HA2 -0.246 3.714 3.960 0.000 0.000 0.254 41 G HA3 -0.246 3.714 3.960 0.000 0.000 0.254 41 G C 0.143 175.049 174.900 0.011 0.000 0.988 41 G CA -0.204 44.906 45.100 0.017 0.000 0.625 41 G HN 0.547 nan 8.290 nan 0.000 0.527 42 Q N 0.469 120.278 119.800 0.014 0.000 2.195 42 Q HA 0.625 4.965 4.340 0.000 0.000 0.250 42 Q C 0.517 176.519 176.000 0.003 0.000 0.988 42 Q CA -0.113 55.697 55.803 0.011 0.000 0.911 42 Q CB 1.382 30.131 28.738 0.018 0.000 1.258 42 Q HN 0.575 nan 8.270 nan 0.000 0.475 43 S N 0.383 116.082 115.700 -0.000 0.000 2.565 43 S HA 0.340 4.811 4.470 0.000 0.000 0.276 43 S C -2.404 172.197 174.600 0.003 0.000 1.326 43 S CA -1.307 56.884 58.200 -0.016 0.000 1.045 43 S CB 0.238 63.427 63.200 -0.017 0.000 0.918 43 S HN 0.258 nan 8.310 nan 0.000 0.505 44 P HA 0.125 nan 4.420 nan 0.000 0.266 44 P C -0.524 176.839 177.300 0.104 0.000 1.193 44 P CA 0.050 63.173 63.100 0.038 0.000 0.770 44 P CB 0.322 31.980 31.700 -0.070 0.000 0.836 45 K N 2.165 122.676 120.400 0.185 0.000 2.324 45 K HA 0.359 4.679 4.320 0.000 0.000 0.253 45 K C -0.660 176.128 176.600 0.314 0.000 0.932 45 K CA -0.821 55.587 56.287 0.201 0.000 0.799 45 K CB 1.371 33.942 32.500 0.118 0.000 1.154 45 K HN 0.297 nan 8.250 nan 0.000 0.425 46 F N 4.226 124.180 119.950 0.006 0.000 2.494 46 F HA 0.053 4.580 4.527 0.000 0.000 0.369 46 F C 0.778 176.465 175.800 -0.189 0.000 1.098 46 F CA -0.309 57.493 58.000 -0.331 0.000 1.154 46 F CB -0.125 38.420 39.000 -0.759 0.000 1.103 46 F HN 0.477 nan 8.300 nan 0.000 0.549 47 L N 4.960 126.134 121.223 -0.080 0.000 2.356 47 L HA 0.238 4.578 4.340 0.000 0.000 0.193 47 L C -0.134 176.640 176.870 -0.160 0.000 1.087 47 L CA 0.329 55.085 54.840 -0.139 0.000 0.817 47 L CB 0.031 42.024 42.059 -0.110 0.000 1.035 47 L HN 0.283 nan 8.230 nan 0.000 0.482 48 I N -0.684 119.858 120.570 -0.046 0.000 2.533 48 I HA 0.233 4.403 4.170 0.000 0.000 0.290 48 I C -0.933 175.276 176.117 0.153 0.000 1.056 48 I CA -0.533 60.782 61.300 0.025 0.000 1.057 48 I CB 1.933 40.048 38.000 0.192 0.000 1.240 48 I HN -0.015 nan 8.210 nan 0.000 0.423 49 Y N 2.939 123.250 120.300 0.018 0.000 2.468 49 Y HA 0.620 5.170 4.550 0.000 0.000 0.342 49 Y C 0.169 176.249 175.900 0.301 0.000 1.021 49 Y CA -1.671 56.581 58.100 0.253 0.000 1.079 49 Y CB 1.164 39.664 38.460 0.066 0.000 1.226 49 Y HN 0.497 nan 8.280 nan 0.000 0.460 50 K N 3.189 123.982 120.400 0.655 0.000 3.490 50 K HA -0.247 4.073 4.320 0.000 0.000 0.273 50 K C 0.288 176.939 176.600 0.085 0.000 0.916 50 K CA 0.879 57.306 56.287 0.234 0.000 0.718 50 K CB -1.329 31.312 32.500 0.234 0.000 1.477 50 K HN 0.926 nan 8.250 nan 0.000 0.452 51 V N -3.217 116.752 119.914 0.092 0.000 0.449 51 V HA -0.457 3.663 4.120 0.000 0.000 0.092 51 V C 1.066 177.268 176.094 0.181 0.000 2.531 51 V CA 2.595 64.992 62.300 0.161 0.000 3.708 51 V CB -1.438 30.497 31.823 0.188 0.000 0.981 51 V HN 0.862 nan 8.190 nan 0.000 1.031 52 S N -1.315 114.417 115.700 0.053 0.000 2.911 52 S HA 0.322 4.792 4.470 0.000 0.000 0.261 52 S C -0.177 174.352 174.600 -0.119 0.000 1.021 52 S CA 0.238 58.440 58.200 0.004 0.000 1.222 52 S CB 0.026 63.237 63.200 0.018 0.000 1.171 52 S HN 0.752 nan 8.310 nan 0.000 0.669 53 N N 2.381 120.907 118.700 -0.289 0.000 2.426 53 N HA 0.358 5.098 4.740 0.000 0.000 0.257 53 N C -0.614 174.537 175.510 -0.599 0.000 1.002 53 N CA -0.517 52.186 53.050 -0.578 0.000 0.942 53 N CB 0.714 38.511 38.487 -1.149 0.000 1.112 53 N HN 0.190 nan 8.380 nan 0.000 0.499 54 R N 1.691 122.009 120.500 -0.304 0.000 2.442 54 R HA 0.109 4.449 4.340 0.000 0.000 0.291 54 R C -0.200 176.060 176.300 -0.068 0.000 1.069 54 R CA -0.307 55.701 56.100 -0.153 0.000 1.022 54 R CB 0.334 30.596 30.300 -0.063 0.000 0.976 54 R HN 0.455 nan 8.270 nan 0.000 0.443 55 F N 1.642 121.467 119.950 -0.208 0.000 2.450 55 F HA -0.001 4.527 4.527 0.000 0.000 0.339 55 F C 0.867 176.624 175.800 -0.072 0.000 1.146 55 F CA 0.033 57.935 58.000 -0.165 0.000 1.267 55 F CB 0.921 39.606 39.000 -0.526 0.000 1.178 55 F HN 0.387 nan 8.300 nan 0.000 0.585 56 S N 2.745 117.964 115.700 -0.802 0.000 2.558 56 S HA 0.344 4.814 4.470 0.000 0.000 0.293 56 S C 1.063 175.432 174.600 -0.384 0.000 1.292 56 S CA 0.860 58.718 58.200 -0.571 0.000 1.063 56 S CB -0.357 62.455 63.200 -0.647 0.000 0.831 56 S HN 1.650 nan 8.310 nan 0.000 0.499 57 G N 2.802 111.497 108.800 -0.176 0.000 2.253 57 G HA2 -0.245 3.715 3.960 0.000 0.000 0.251 57 G HA3 -0.245 3.715 3.960 0.000 0.000 0.251 57 G C 0.194 175.085 174.900 -0.015 0.000 0.998 57 G CA 0.114 45.169 45.100 -0.075 0.000 0.621 57 G HN 1.036 nan 8.290 nan 0.000 0.524 58 V N 3.416 123.318 119.914 -0.019 0.000 2.521 58 V HA 0.373 4.493 4.120 0.000 0.000 0.286 58 V C -1.106 175.040 176.094 0.087 0.000 1.034 58 V CA -0.912 61.395 62.300 0.011 0.000 1.045 58 V CB 1.006 32.804 31.823 -0.041 0.000 0.974 58 V HN 0.220 nan 8.190 nan 0.000 0.480 59 P HA 0.085 nan 4.420 nan 0.000 0.267 59 P C 0.297 177.730 177.300 0.222 0.000 1.200 59 P CA -0.077 63.159 63.100 0.226 0.000 0.772 59 P CB 0.542 32.420 31.700 0.296 0.000 0.855 60 D N 1.256 121.716 120.400 0.099 0.000 2.190 60 D HA -0.194 4.446 4.640 0.000 0.000 0.200 60 D C 1.827 178.137 176.300 0.016 0.000 0.992 60 D CA 1.246 55.274 54.000 0.047 0.000 0.854 60 D CB -0.198 40.609 40.800 0.011 0.000 0.936 60 D HN 0.504 nan 8.370 nan 0.000 0.462 61 R N -0.303 120.177 120.500 -0.033 0.000 2.285 61 R HA -0.042 4.298 4.340 0.000 0.000 0.213 61 R C 0.061 176.192 176.300 -0.281 0.000 1.068 61 R CA 0.408 56.401 56.100 -0.179 0.000 1.004 61 R CB -0.560 29.576 30.300 -0.273 0.000 0.873 61 R HN 0.081 nan 8.270 nan 0.000 0.467 62 F N 1.667 121.586 119.950 -0.053 0.000 2.421 62 F HA 0.431 4.959 4.527 0.000 0.000 0.358 62 F C 0.837 176.577 175.800 -0.100 0.000 1.115 62 F CA -0.273 57.677 58.000 -0.083 0.000 1.160 62 F CB 1.636 40.607 39.000 -0.048 0.000 1.123 62 F HN 0.045 nan 8.300 nan 0.000 0.508 63 G N 1.859 110.662 108.800 0.005 0.000 2.590 63 G HA2 0.565 4.525 3.960 0.000 0.000 0.310 63 G HA3 0.565 4.525 3.960 0.000 0.000 0.310 63 G C -0.828 174.036 174.900 -0.060 0.000 1.347 63 G CA -0.894 44.192 45.100 -0.023 0.000 0.963 63 G HN 0.877 nan 8.290 nan 0.000 0.494 64 G N 0.253 109.040 108.800 -0.022 0.000 2.415 64 G HA2 0.672 4.632 3.960 0.000 0.000 0.327 64 G HA3 0.672 4.632 3.960 0.000 0.000 0.327 64 G C -0.011 174.946 174.900 0.095 0.000 1.182 64 G CA 0.199 45.312 45.100 0.022 0.000 0.924 64 G HN 1.298 nan 8.290 nan 0.000 0.470 65 S N 0.418 116.206 115.700 0.147 0.000 2.840 65 S HA 0.969 5.439 4.470 0.000 0.000 0.307 65 S C 0.226 174.945 174.600 0.198 0.000 1.180 65 S CA 0.113 58.394 58.200 0.135 0.000 0.846 65 S CB 1.568 64.799 63.200 0.053 0.000 1.233 65 S HN 2.560 nan 8.310 nan 0.000 0.548 66 G N -0.129 108.714 108.800 0.072 0.000 2.566 66 G HA2 0.425 4.385 3.960 0.000 0.000 0.599 66 G HA3 0.425 4.385 3.960 0.000 0.000 0.599 66 G C -0.425 174.374 174.900 -0.168 0.000 1.292 66 G CA 0.135 45.177 45.100 -0.097 0.000 0.922 66 G HN 2.436 nan 8.290 nan 0.000 0.514 67 S N -1.770 113.633 115.700 -0.495 0.000 2.595 67 S HA 0.884 5.354 4.470 0.000 0.000 0.270 67 S C 1.261 175.624 174.600 -0.394 0.000 1.145 67 S CA 0.677 58.702 58.200 -0.292 0.000 0.825 67 S CB 1.218 64.361 63.200 -0.094 0.000 1.107 67 S HN 3.099 nan 8.310 nan 0.000 0.461 68 G N 1.715 110.478 108.800 -0.062 0.000 3.181 68 G HA2 -0.395 3.565 3.960 0.000 0.000 0.322 68 G HA3 -0.395 3.565 3.960 0.000 0.000 0.322 68 G C 0.992 175.945 174.900 0.088 0.000 1.246 68 G CA 1.899 47.008 45.100 0.015 0.000 0.989 68 G HN 2.300 nan 8.290 nan 0.000 0.607 69 T N -2.306 112.210 114.554 -0.064 0.000 3.003 69 T HA 0.470 4.820 4.350 0.000 0.000 0.261 69 T C -0.047 174.609 174.700 -0.073 0.000 1.003 69 T CA 1.053 63.192 62.100 0.066 0.000 0.917 69 T CB 0.712 69.607 68.868 0.045 0.000 1.084 69 T HN 0.413 nan 8.240 nan 0.000 0.522 70 D N 0.943 121.033 120.400 -0.517 0.000 2.391 70 D HA 0.660 5.300 4.640 0.000 0.000 0.245 70 D C -1.192 174.560 176.300 -0.913 0.000 1.069 70 D CA -0.367 53.371 54.000 -0.438 0.000 0.831 70 D CB 1.286 41.952 40.800 -0.223 0.000 1.204 70 D HN 0.226 nan 8.370 nan 0.000 0.503 71 F N 0.951 120.970 119.950 0.116 0.000 2.599 71 F HA 0.585 5.112 4.527 -0.000 0.000 0.311 71 F C -0.178 175.792 175.800 0.284 0.000 1.076 71 F CA -0.986 57.132 58.000 0.197 0.000 0.937 71 F CB 1.845 40.981 39.000 0.226 0.000 1.282 71 F HN 0.012 nan 8.300 nan 0.000 0.460 72 I N 2.855 123.685 120.570 0.434 0.000 2.686 72 I HA 0.387 4.557 4.170 0.000 0.000 0.295 72 I C -1.627 174.541 176.117 0.085 0.000 1.114 72 I CA -0.782 60.670 61.300 0.252 0.000 1.038 72 I CB 2.371 40.425 38.000 0.090 0.000 1.238 72 I HN 0.411 nan 8.210 nan 0.000 0.420 73 L N 6.450 127.502 121.223 -0.285 0.000 2.333 73 L HA 0.537 4.878 4.340 0.000 0.000 0.280 73 L C -0.887 175.740 176.870 -0.406 0.000 1.004 73 L CA -0.067 54.365 54.840 -0.681 0.000 0.820 73 L CB 1.188 42.233 42.059 -1.690 0.000 1.247 73 L HN 0.489 nan 8.230 nan 0.000 0.416 74 K N 5.502 125.734 120.400 -0.279 0.000 2.259 74 K HA 0.670 4.990 4.320 0.000 0.000 0.252 74 K C -1.299 175.142 176.600 -0.265 0.000 0.936 74 K CA -0.525 55.626 56.287 -0.227 0.000 0.810 74 K CB 2.058 34.469 32.500 -0.149 0.000 1.143 74 K HN 0.583 nan 8.250 nan 0.000 0.427 75 I N 2.657 123.048 120.570 -0.299 0.000 2.439 75 I HA 0.047 4.217 4.170 0.000 0.000 0.283 75 I C 1.198 177.148 176.117 -0.278 0.000 1.023 75 I CA -0.346 60.707 61.300 -0.410 0.000 1.100 75 I CB 1.854 39.558 38.000 -0.492 0.000 1.238 75 I HN 0.766 nan 8.210 nan 0.000 0.445 76 S N 5.678 121.231 115.700 -0.245 0.000 2.356 76 S HA -0.053 4.417 4.470 0.000 0.000 0.223 76 S C 0.940 175.454 174.600 -0.144 0.000 1.032 76 S CA 0.776 58.879 58.200 -0.163 0.000 1.005 76 S CB -0.052 63.070 63.200 -0.131 0.000 0.867 76 S HN 0.664 nan 8.310 nan 0.000 0.449 77 R N 0.869 121.270 120.500 -0.165 0.000 2.545 77 R HA 0.542 4.882 4.340 0.000 0.000 0.289 77 R C -1.628 174.588 176.300 -0.139 0.000 1.327 77 R CA -0.254 55.773 56.100 -0.123 0.000 1.040 77 R CB 1.934 32.178 30.300 -0.092 0.000 1.176 77 R HN 0.095 nan 8.270 nan 0.000 0.518 78 V N 3.137 122.978 119.914 -0.122 0.000 2.585 78 V HA 0.057 4.177 4.120 0.000 0.000 0.296 78 V C 0.627 176.690 176.094 -0.051 0.000 1.035 78 V CA 0.273 62.512 62.300 -0.102 0.000 1.084 78 V CB 0.661 32.445 31.823 -0.064 0.000 0.953 78 V HN 0.565 nan 8.190 nan 0.000 0.483 79 E N 2.484 122.669 120.200 -0.026 0.000 2.249 79 E HA 0.580 4.930 4.350 0.000 0.000 0.263 79 E C 0.914 177.540 176.600 0.043 0.000 0.950 79 E CA -0.274 56.132 56.400 0.010 0.000 0.827 79 E CB 1.905 31.619 29.700 0.024 0.000 1.220 79 E HN 0.555 nan 8.360 nan 0.000 0.411 80 A N 1.111 123.955 122.820 0.041 0.000 2.015 80 A HA -0.161 4.159 4.320 0.000 0.000 0.219 80 A C 1.479 179.106 177.584 0.072 0.000 1.163 80 A CA 1.422 53.487 52.037 0.048 0.000 0.646 80 A CB -0.280 18.738 19.000 0.030 0.000 0.806 80 A HN 0.470 nan 8.150 nan 0.000 0.448 81 E N 0.629 120.880 120.200 0.084 0.000 2.409 81 E HA -0.077 4.273 4.350 0.000 0.000 0.198 81 E C 0.667 177.364 176.600 0.161 0.000 1.024 81 E CA 0.946 57.409 56.400 0.105 0.000 0.861 81 E CB -0.076 29.689 29.700 0.107 0.000 0.788 81 E HN 0.565 nan 8.360 nan 0.000 0.521 82 D N -0.333 120.188 120.400 0.200 0.000 2.354 82 D HA 0.027 4.667 4.640 0.000 0.000 0.209 82 D C 0.243 176.722 176.300 0.298 0.000 1.015 82 D CA 0.095 54.298 54.000 0.339 0.000 0.867 82 D CB 0.194 41.193 40.800 0.332 0.000 0.933 82 D HN 0.195 nan 8.370 nan 0.000 0.520 83 L N 0.612 121.943 121.223 0.180 0.000 2.453 83 L HA 0.406 4.746 4.340 0.000 0.000 0.272 83 L C 1.266 178.191 176.870 0.093 0.000 1.182 83 L CA 0.309 55.242 54.840 0.153 0.000 0.858 83 L CB 0.742 42.863 42.059 0.102 0.000 1.120 83 L HN 0.090 nan 8.230 nan 0.000 0.474 84 G N 2.061 110.911 108.800 0.083 0.000 2.350 84 G HA2 0.184 4.144 3.960 0.000 0.000 0.276 84 G HA3 0.184 4.144 3.960 0.000 0.000 0.276 84 G C -1.783 173.096 174.900 -0.035 0.000 1.313 84 G CA -0.815 44.282 45.100 -0.004 0.000 0.903 84 G HN 0.308 nan 8.290 nan 0.000 0.490 85 V N 0.904 120.753 119.914 -0.108 0.000 2.398 85 V HA 0.560 4.680 4.120 0.000 0.000 0.286 85 V C -0.868 175.067 176.094 -0.266 0.000 1.026 85 V CA -0.535 61.676 62.300 -0.148 0.000 0.868 85 V CB 0.937 32.658 31.823 -0.170 0.000 0.982 85 V HN 0.553 nan 8.190 nan 0.000 0.443 86 Y N 4.417 124.666 120.300 -0.086 0.000 2.313 86 Y HA 0.609 5.159 4.550 -0.000 0.000 0.332 86 Y C -0.260 175.630 175.900 -0.017 0.000 1.071 86 Y CA -0.242 57.922 58.100 0.107 0.000 1.169 86 Y CB 1.250 39.840 38.460 0.217 0.000 1.192 86 Y HN 0.501 nan 8.280 nan 0.000 0.487 87 F N 2.243 122.531 119.950 0.563 0.000 2.529 87 F HA 0.489 5.016 4.527 0.000 0.000 0.320 87 F C -0.118 175.965 175.800 0.472 0.000 1.118 87 F CA -1.283 57.004 58.000 0.478 0.000 0.915 87 F CB 1.082 40.333 39.000 0.419 0.000 1.161 87 F HN 0.541 nan 8.300 nan 0.000 0.445 88 c N 1.814 120.593 118.600 0.298 0.000 2.382 88 c HA 0.848 5.418 4.570 0.000 0.000 0.363 88 c C -0.678 173.477 174.090 0.108 0.000 1.213 88 c CA -1.120 55.045 56.329 -0.274 0.000 2.363 88 c CB 0.838 42.767 42.510 -0.968 0.000 2.397 88 c HN 0.781 nan 8.230 nan 0.000 0.573 89 F N 2.451 122.253 119.950 -0.247 0.000 2.588 89 F HA 0.582 5.109 4.527 0.000 0.000 0.314 89 F C -0.919 174.654 175.800 -0.378 0.000 1.134 89 F CA -0.405 57.376 58.000 -0.365 0.000 0.961 89 F CB 1.618 40.364 39.000 -0.423 0.000 1.239 89 F HN 0.890 nan 8.300 nan 0.000 0.448 90 Q N 2.502 121.676 119.800 -1.044 0.000 2.342 90 Q HA 0.649 4.989 4.340 0.000 0.000 0.267 90 Q C -1.039 174.284 176.000 -1.127 0.000 1.038 90 Q CA -0.296 54.971 55.803 -0.894 0.000 0.832 90 Q CB 1.950 30.378 28.738 -0.518 0.000 1.323 90 Q HN 0.555 nan 8.270 nan 0.000 0.448 91 S N 0.041 115.280 115.700 -0.769 0.000 2.952 91 S HA 0.159 4.629 4.470 0.000 0.000 0.251 91 S C 0.398 174.723 174.600 -0.459 0.000 1.021 91 S CA -0.106 57.725 58.200 -0.615 0.000 1.067 91 S CB 0.198 63.135 63.200 -0.440 0.000 1.002 91 S HN 0.602 nan 8.310 nan 0.000 0.574 92 T N 1.983 116.307 114.554 -0.384 0.000 2.812 92 T HA 0.050 4.400 4.350 0.000 0.000 0.264 92 T C 0.155 174.546 174.700 -0.514 0.000 1.042 92 T CA 1.051 62.919 62.100 -0.386 0.000 1.140 92 T CB -0.212 68.382 68.868 -0.456 0.000 0.870 92 T HN 0.548 nan 8.240 nan 0.000 0.445 93 H N 0.018 119.008 119.070 -0.133 0.000 2.504 93 H HA 0.274 4.830 4.556 0.000 0.000 0.322 93 H C -0.571 174.708 175.328 -0.080 0.000 1.055 93 H CA -1.621 54.386 56.048 -0.069 0.000 1.231 93 H CB 0.232 29.964 29.762 -0.049 0.000 1.417 93 H HN 0.203 nan 8.280 nan 0.000 0.472 94 F N 3.854 123.807 119.950 0.005 0.000 2.579 94 F HA -0.010 4.517 4.527 -0.000 0.000 0.397 94 F C -0.000 175.819 175.800 0.032 0.000 1.027 94 F CA 0.435 58.413 58.000 -0.037 0.000 1.217 94 F CB -0.254 38.752 39.000 0.009 0.000 0.986 94 F HN 0.656 nan 8.300 nan 0.000 0.551 95 F N 4.271 123.643 119.950 -0.963 0.000 2.195 95 F HA -0.130 4.397 4.527 0.000 0.000 0.491 95 F C -2.291 173.278 175.800 -0.386 0.000 1.250 95 F CA -0.992 56.507 58.000 -0.834 0.000 1.581 95 F CB -1.070 37.428 39.000 -0.837 0.000 2.495 95 F HN 0.394 nan 8.300 nan 0.000 0.735 96 P HA 0.152 nan 4.420 nan 0.000 0.262 96 P C -0.294 176.828 177.300 -0.296 0.000 1.182 96 P CA 0.604 63.325 63.100 -0.632 0.000 0.761 96 P CB 0.651 31.999 31.700 -0.588 0.000 0.795 97 T N 0.172 114.522 114.554 -0.342 0.000 2.907 97 T HA 0.668 5.018 4.350 0.000 0.000 0.292 97 T C -0.623 174.038 174.700 -0.065 0.000 1.043 97 T CA -0.700 61.375 62.100 -0.043 0.000 1.003 97 T CB 0.841 69.714 68.868 0.008 0.000 1.084 97 T HN -0.017 nan 8.240 nan 0.000 0.483 98 F N 0.523 120.586 119.950 0.188 0.000 2.432 98 F HA 0.663 5.190 4.527 -0.000 0.000 0.329 98 F C 1.382 177.280 175.800 0.162 0.000 1.076 98 F CA -0.243 57.888 58.000 0.218 0.000 1.018 98 F CB 1.360 40.424 39.000 0.107 0.000 1.201 98 F HN 0.993 nan 8.300 nan 0.000 0.489 99 G N 0.119 109.177 108.800 0.431 0.000 2.621 99 G HA2 0.382 4.342 3.960 0.000 0.000 0.271 99 G HA3 0.382 4.342 3.960 0.000 0.000 0.271 99 G C 0.893 176.053 174.900 0.435 0.000 1.236 99 G CA -0.279 45.011 45.100 0.318 0.000 0.958 99 G HN 0.902 nan 8.290 nan 0.000 0.512 100 G N -1.644 107.338 108.800 0.302 0.000 2.880 100 G HA2 0.495 4.455 3.960 0.000 0.000 0.209 100 G HA3 0.495 4.455 3.960 0.000 0.000 0.209 100 G C 0.913 175.965 174.900 0.253 0.000 1.157 100 G CA 0.901 46.177 45.100 0.293 0.000 0.779 100 G HN 1.934 nan 8.290 nan 0.000 0.539 101 G N -1.623 107.226 108.800 0.083 0.000 2.675 101 G HA2 0.157 4.117 3.960 0.000 0.000 0.686 101 G HA3 0.157 4.117 3.960 0.000 0.000 0.686 101 G C -0.644 174.168 174.900 -0.147 0.000 1.215 101 G CA -0.363 44.487 45.100 -0.417 0.000 0.777 101 G HN 0.577 nan 8.290 nan 0.000 0.638 102 T N 1.491 115.977 114.554 -0.115 0.000 2.881 102 T HA 0.531 4.881 4.350 0.000 0.000 0.291 102 T C 0.057 174.798 174.700 0.068 0.000 0.990 102 T CA -0.580 61.542 62.100 0.037 0.000 0.976 102 T CB 1.583 70.530 68.868 0.132 0.000 0.970 102 T HN 0.731 nan 8.240 nan 0.000 0.438 103 K N 3.365 123.797 120.400 0.054 0.000 2.248 103 K HA 0.483 4.804 4.320 0.000 0.000 0.281 103 K C -0.708 175.975 176.600 0.139 0.000 1.054 103 K CA -0.794 55.545 56.287 0.086 0.000 0.903 103 K CB 0.481 33.014 32.500 0.056 0.000 1.077 103 K HN 0.273 nan 8.250 nan 0.000 0.474 104 L N 5.391 126.738 121.223 0.207 0.000 2.283 104 L HA 0.248 4.588 4.340 0.000 0.000 0.287 104 L C -0.634 176.332 176.870 0.160 0.000 1.073 104 L CA 0.608 55.567 54.840 0.199 0.000 0.822 104 L CB 0.373 42.621 42.059 0.314 0.000 1.186 104 L HN 0.749 nan 8.230 nan 0.000 0.436 105 E N 4.495 124.783 120.200 0.146 0.000 2.370 105 E HA 0.487 4.837 4.350 0.000 0.000 0.259 105 E C -1.012 175.671 176.600 0.140 0.000 0.947 105 E CA -1.174 55.323 56.400 0.162 0.000 0.809 105 E CB 1.785 31.627 29.700 0.238 0.000 1.300 105 E HN 0.230 nan 8.360 nan 0.000 0.419 106 I N 1.433 122.083 120.570 0.133 0.000 2.385 106 I HA 0.218 4.388 4.170 0.000 0.000 0.294 106 I C 0.267 176.436 176.117 0.088 0.000 0.988 106 I CA -0.463 60.879 61.300 0.071 0.000 1.265 106 I CB 0.954 38.952 38.000 -0.004 0.000 1.388 106 I HN 0.451 nan 8.210 nan 0.000 0.480 107 K N 4.765 125.181 120.400 0.026 0.000 2.110 107 K HA 0.637 4.957 4.320 0.000 0.000 0.263 107 K C -0.433 176.023 176.600 -0.240 0.000 0.975 107 K CA -0.210 56.069 56.287 -0.014 0.000 0.895 107 K CB 1.186 33.719 32.500 0.056 0.000 1.060 107 K HN 0.858 nan 8.250 nan 0.000 0.448 108 S N 1.225 116.606 115.700 -0.532 0.000 2.727 108 S HA 0.639 5.109 4.470 0.000 0.000 0.278 108 S C -0.927 173.457 174.600 -0.361 0.000 1.186 108 S CA -1.071 56.858 58.200 -0.452 0.000 0.836 108 S CB 0.618 63.497 63.200 -0.535 0.000 1.186 108 S HN 0.748 nan 8.310 nan 0.000 0.499 109 A N 0.547 123.263 122.820 -0.175 0.000 2.366 109 A HA 0.533 4.853 4.320 0.000 0.000 0.249 109 A C -0.234 177.414 177.584 0.106 0.000 1.084 109 A CA -0.180 51.848 52.037 -0.015 0.000 0.794 109 A CB -0.615 18.389 19.000 0.005 0.000 1.034 109 A HN 0.732 nan 8.150 nan 0.000 0.491 110 D N 0.091 120.624 120.400 0.221 0.000 2.423 110 D HA 0.461 5.101 4.640 0.000 0.000 0.238 110 D C 0.045 176.513 176.300 0.279 0.000 1.142 110 D CA 1.508 55.714 54.000 0.343 0.000 0.884 110 D CB 0.889 41.837 40.800 0.247 0.000 1.199 110 D HN 0.774 nan 8.370 nan 0.000 0.438 111 A N 0.917 123.953 122.820 0.360 0.000 2.437 111 A HA 0.668 4.988 4.320 0.000 0.000 0.293 111 A C -0.493 177.229 177.584 0.230 0.000 1.038 111 A CA -0.661 51.527 52.037 0.252 0.000 0.708 111 A CB 1.294 20.429 19.000 0.225 0.000 1.251 111 A HN 0.549 nan 8.150 nan 0.000 0.409 112 A N 3.959 126.868 122.820 0.149 0.000 2.351 112 A HA 0.740 5.060 4.320 0.000 0.000 0.257 112 A C -2.131 175.463 177.584 0.017 0.000 1.087 112 A CA -1.222 50.854 52.037 0.064 0.000 0.798 112 A CB -0.274 18.771 19.000 0.075 0.000 1.033 112 A HN 0.616 nan 8.150 nan 0.000 0.488 113 P HA 0.210 nan 4.420 nan 0.000 0.274 113 P C -0.586 176.739 177.300 0.041 0.000 1.231 113 P CA 0.002 63.111 63.100 0.015 0.000 0.790 113 P CB 0.711 32.301 31.700 -0.183 0.000 0.951 114 T N 1.491 116.102 114.554 0.095 0.000 2.801 114 T HA 0.299 4.649 4.350 0.000 0.000 0.306 114 T C 0.053 174.810 174.700 0.094 0.000 1.020 114 T CA -0.339 61.808 62.100 0.078 0.000 0.948 114 T CB 0.103 69.020 68.868 0.082 0.000 0.962 114 T HN 0.084 nan 8.240 nan 0.000 0.465 115 V N 3.943 123.890 119.914 0.055 0.000 2.407 115 V HA 0.573 4.693 4.120 0.000 0.000 0.278 115 V C 0.125 176.251 176.094 0.053 0.000 1.037 115 V CA -0.672 61.659 62.300 0.051 0.000 0.900 115 V CB 1.304 33.113 31.823 -0.023 0.000 0.983 115 V HN 0.946 nan 8.190 nan 0.000 0.459 116 S N 5.378 121.148 115.700 0.117 0.000 2.538 116 S HA 0.749 5.219 4.470 0.000 0.000 0.288 116 S C -0.659 173.921 174.600 -0.032 0.000 1.108 116 S CA -0.533 57.683 58.200 0.027 0.000 0.971 116 S CB 2.250 65.547 63.200 0.162 0.000 1.041 116 S HN 0.645 nan 8.310 nan 0.000 0.483 117 I N 2.186 122.600 120.570 -0.259 0.000 2.530 117 I HA 0.665 4.835 4.170 0.000 0.000 0.297 117 I C -1.887 173.959 176.117 -0.451 0.000 1.011 117 I CA -1.126 60.100 61.300 -0.124 0.000 1.107 117 I CB 0.987 39.019 38.000 0.055 0.000 1.285 117 I HN 0.640 nan 8.210 nan 0.000 0.436 118 F N 7.066 127.074 119.950 0.096 0.000 2.539 118 F HA 0.511 5.038 4.527 0.000 0.000 0.328 118 F C -2.303 173.480 175.800 -0.029 0.000 1.148 118 F CA -2.016 55.981 58.000 -0.005 0.000 0.940 118 F CB 1.277 40.259 39.000 -0.030 0.000 1.194 118 F HN 0.256 nan 8.300 nan 0.000 0.438 119 P HA 0.155 nan 4.420 nan 0.000 0.273 119 P C -2.557 174.647 177.300 -0.159 0.000 1.250 119 P CA -1.090 61.827 63.100 -0.305 0.000 0.793 119 P CB -0.037 31.086 31.700 -0.961 0.000 1.011 120 P HA -0.002 nan 4.420 nan 0.000 0.265 120 P C 0.065 177.262 177.300 -0.172 0.000 1.193 120 P CA 0.304 63.225 63.100 -0.298 0.000 0.765 120 P CB 0.028 31.386 31.700 -0.570 0.000 0.823 121 S N 1.022 116.651 115.700 -0.118 0.000 2.606 121 S HA 0.064 4.534 4.470 0.000 0.000 0.257 121 S C 1.580 176.142 174.600 -0.063 0.000 1.327 121 S CA 0.317 58.474 58.200 -0.071 0.000 0.984 121 S CB 0.196 63.362 63.200 -0.057 0.000 0.941 121 S HN 0.522 nan 8.310 nan 0.000 0.576 122 S N 0.499 116.177 115.700 -0.036 0.000 2.395 122 S HA -0.131 4.339 4.470 0.000 0.000 0.225 122 S C 1.643 176.230 174.600 -0.022 0.000 1.027 122 S CA 0.779 58.967 58.200 -0.020 0.000 0.965 122 S CB -0.811 62.383 63.200 -0.008 0.000 0.812 122 S HN 0.854 nan 8.310 nan 0.000 0.482 123 E N 1.173 121.357 120.200 -0.026 0.000 2.274 123 E HA -0.167 4.183 4.350 0.000 0.000 0.194 123 E C 2.116 178.696 176.600 -0.032 0.000 0.996 123 E CA 0.785 57.170 56.400 -0.024 0.000 0.840 123 E CB -0.518 29.168 29.700 -0.022 0.000 0.772 123 E HN 0.771 nan 8.360 nan 0.000 0.491 124 Q N 0.223 119.994 119.800 -0.048 0.000 2.083 124 Q HA -0.104 4.236 4.340 0.000 0.000 0.198 124 Q C 2.124 178.090 176.000 -0.056 0.000 0.969 124 Q CA 0.533 56.300 55.803 -0.060 0.000 0.838 124 Q CB 0.123 28.808 28.738 -0.089 0.000 0.900 124 Q HN 0.171 nan 8.270 nan 0.000 0.436 125 L N 0.553 121.743 121.223 -0.055 0.000 1.989 125 L HA -0.183 4.157 4.340 0.000 0.000 0.211 125 L C 2.415 179.281 176.870 -0.007 0.000 1.071 125 L CA 2.033 56.856 54.840 -0.029 0.000 0.749 125 L CB -1.476 40.581 42.059 -0.004 0.000 0.890 125 L HN 0.255 nan 8.230 nan 0.000 0.431 126 T N -0.541 114.009 114.554 -0.006 0.000 2.699 126 T HA -0.190 4.160 4.350 0.000 0.000 0.268 126 T C 1.888 176.585 174.700 -0.005 0.000 1.036 126 T CA 1.725 63.825 62.100 -0.001 0.000 1.147 126 T CB -0.289 68.578 68.868 -0.003 0.000 0.862 126 T HN 0.569 nan 8.240 nan 0.000 0.446 127 S N 0.226 115.918 115.700 -0.013 0.000 2.603 127 S HA 0.246 4.716 4.470 0.000 0.000 0.229 127 S C 1.736 176.328 174.600 -0.013 0.000 0.972 127 S CA 0.903 59.094 58.200 -0.015 0.000 0.935 127 S CB -0.398 62.789 63.200 -0.021 0.000 0.769 127 S HN 0.806 nan 8.310 nan 0.000 0.536 128 G N -0.592 108.202 108.800 -0.010 0.000 2.157 128 G HA2 -0.039 3.921 3.960 0.000 0.000 0.239 128 G HA3 -0.039 3.921 3.960 0.000 0.000 0.239 128 G C 0.302 175.194 174.900 -0.014 0.000 0.982 128 G CA -0.200 44.897 45.100 -0.004 0.000 0.650 128 G HN 1.140 nan 8.290 nan 0.000 0.527 129 G N -1.033 107.747 108.800 -0.034 0.000 2.537 129 G HA2 0.905 4.865 3.960 0.000 0.000 0.323 129 G HA3 0.905 4.865 3.960 0.000 0.000 0.323 129 G C -0.350 174.489 174.900 -0.100 0.000 1.207 129 G CA -0.166 44.900 45.100 -0.058 0.000 0.976 129 G HN 1.719 nan 8.290 nan 0.000 0.487 130 A N 0.368 123.102 122.820 -0.144 0.000 2.667 130 A HA 0.669 4.989 4.320 0.000 0.000 0.291 130 A C -0.482 176.927 177.584 -0.292 0.000 1.123 130 A CA -0.399 51.469 52.037 -0.280 0.000 0.832 130 A CB 0.841 19.667 19.000 -0.291 0.000 1.396 130 A HN 0.769 nan 8.150 nan 0.000 0.401 131 S N 0.691 116.220 115.700 -0.284 0.000 2.502 131 S HA 0.672 5.142 4.470 0.000 0.000 0.304 131 S C -0.312 174.143 174.600 -0.241 0.000 1.097 131 S CA -0.555 57.496 58.200 -0.248 0.000 1.045 131 S CB 1.754 64.847 63.200 -0.179 0.000 1.019 131 S HN 0.713 nan 8.310 nan 0.000 0.481 132 V N 3.262 123.032 119.914 -0.240 0.000 2.417 132 V HA 0.580 4.700 4.120 0.000 0.000 0.291 132 V C -0.105 176.022 176.094 0.055 0.000 1.024 132 V CA -0.710 61.560 62.300 -0.051 0.000 0.861 132 V CB 1.463 33.287 31.823 0.001 0.000 0.985 132 V HN 0.653 nan 8.190 nan 0.000 0.436 133 V N 5.486 125.507 119.914 0.177 0.000 2.581 133 V HA 0.718 4.838 4.120 0.000 0.000 0.303 133 V C -0.652 175.549 176.094 0.178 0.000 1.041 133 V CA -0.273 62.087 62.300 0.101 0.000 0.907 133 V CB 1.718 33.418 31.823 -0.205 0.000 0.994 133 V HN 1.069 nan 8.190 nan 0.000 0.442 134 c N 7.162 125.799 118.600 0.062 0.000 2.431 134 c HA 0.753 5.323 4.570 0.000 0.000 0.321 134 c C -1.086 172.948 174.090 -0.093 0.000 1.202 134 c CA -0.732 55.579 56.329 -0.030 0.000 1.398 134 c CB 0.451 42.840 42.510 -0.201 0.000 2.047 134 c HN 0.784 nan 8.230 nan 0.000 0.465 135 F N 5.899 125.955 119.950 0.177 0.000 2.436 135 F HA 0.691 5.218 4.527 0.000 0.000 0.340 135 F C -0.152 175.706 175.800 0.096 0.000 1.113 135 F CA -0.934 57.150 58.000 0.139 0.000 1.022 135 F CB 1.499 40.612 39.000 0.188 0.000 1.128 135 F HN 0.268 nan 8.300 nan 0.000 0.466 136 L N 4.839 126.246 121.223 0.307 0.000 2.366 136 L HA 0.426 4.766 4.340 0.000 0.000 0.266 136 L C -0.566 176.527 176.870 0.371 0.000 1.010 136 L CA -0.410 54.557 54.840 0.212 0.000 0.879 136 L CB 0.418 42.508 42.059 0.051 0.000 1.228 136 L HN 0.411 nan 8.230 nan 0.000 0.439 137 N N 2.267 121.140 118.700 0.289 0.000 2.430 137 N HA 0.391 5.131 4.740 0.000 0.000 0.298 137 N C -0.186 175.458 175.510 0.223 0.000 1.130 137 N CA -0.654 52.537 53.050 0.235 0.000 0.894 137 N CB 1.215 39.760 38.487 0.097 0.000 1.209 137 N HN 0.378 nan 8.380 nan 0.000 0.503 138 N N 0.562 119.318 118.700 0.095 0.000 2.667 138 N HA -0.208 4.532 4.740 0.000 0.000 0.263 138 N C -1.111 174.475 175.510 0.126 0.000 1.038 138 N CA 0.719 53.788 53.050 0.032 0.000 0.749 138 N CB -1.220 37.285 38.487 0.030 0.000 0.892 138 N HN 0.431 nan 8.380 nan 0.000 0.546 139 F N -0.849 119.161 119.950 0.100 0.000 2.575 139 F HA 0.827 5.354 4.527 0.000 0.000 0.330 139 F C -0.505 175.471 175.800 0.295 0.000 1.056 139 F CA -1.316 56.721 58.000 0.061 0.000 0.964 139 F CB 1.285 40.158 39.000 -0.211 0.000 1.258 139 F HN 0.053 nan 8.300 nan 0.000 0.484 140 Y N 1.801 122.377 120.300 0.461 0.000 2.474 140 Y HA 0.460 5.010 4.550 0.000 0.000 0.326 140 Y C -2.936 173.302 175.900 0.563 0.000 1.160 140 Y CA -2.183 56.206 58.100 0.482 0.000 1.056 140 Y CB 2.358 40.983 38.460 0.275 0.000 1.330 140 Y HN 0.531 nan 8.280 nan 0.000 0.447 141 P HA 0.042 nan 4.420 nan 0.000 0.274 141 P C -0.148 177.090 177.300 -0.104 0.000 1.260 141 P CA -0.026 62.567 63.100 -0.845 0.000 0.793 141 P CB 0.877 32.229 31.700 -0.580 0.000 1.048 142 K N -0.169 119.983 120.400 -0.413 0.000 2.280 142 K HA -0.113 4.207 4.320 0.000 0.000 0.202 142 K C -0.506 176.137 176.600 0.072 0.000 1.047 142 K CA 1.055 57.110 56.287 -0.387 0.000 0.942 142 K CB -0.822 30.927 32.500 -1.251 0.000 0.739 142 K HN 0.322 nan 8.250 nan 0.000 0.457 143 D N 1.665 122.052 120.400 -0.021 0.000 2.371 143 D HA 0.288 4.928 4.640 0.000 0.000 0.256 143 D C -0.594 175.748 176.300 0.070 0.000 1.193 143 D CA 0.215 54.206 54.000 -0.015 0.000 0.881 143 D CB 0.883 41.626 40.800 -0.095 0.000 1.143 143 D HN 0.272 nan 8.370 nan 0.000 0.473 144 I N 1.661 122.275 120.570 0.072 0.000 2.787 144 I HA 0.291 4.461 4.170 0.000 0.000 0.294 144 I C -1.894 174.251 176.117 0.048 0.000 1.365 144 I CA -0.794 60.514 61.300 0.013 0.000 1.029 144 I CB 1.868 39.703 38.000 -0.275 0.000 1.313 144 I HN 0.412 nan 8.210 nan 0.000 0.431 145 N N 6.278 124.985 118.700 0.012 0.000 2.284 145 N HA 0.716 5.456 4.740 0.000 0.000 0.300 145 N C -1.709 173.800 175.510 -0.001 0.000 1.047 145 N CA -0.542 52.533 53.050 0.042 0.000 0.821 145 N CB 2.259 40.763 38.487 0.029 0.000 1.337 145 N HN 0.450 nan 8.380 nan 0.000 0.482 146 V N 0.178 120.104 119.914 0.020 0.000 2.540 146 V HA 0.676 4.796 4.120 0.000 0.000 0.302 146 V C -0.561 175.512 176.094 -0.036 0.000 1.035 146 V CA -0.744 61.518 62.300 -0.063 0.000 0.873 146 V CB 1.199 32.958 31.823 -0.107 0.000 0.992 146 V HN 0.842 nan 8.190 nan 0.000 0.428 147 K N 3.922 124.258 120.400 -0.107 0.000 2.328 147 K HA 0.671 4.991 4.320 0.000 0.000 0.246 147 K C -1.957 174.579 176.600 -0.105 0.000 0.955 147 K CA -0.751 55.523 56.287 -0.022 0.000 0.817 147 K CB 2.088 34.582 32.500 -0.009 0.000 1.208 147 K HN 0.815 nan 8.250 nan 0.000 0.432 148 W N 2.587 123.881 121.300 -0.011 0.000 2.656 148 W HA 0.436 5.096 4.660 0.000 0.000 0.327 148 W C -0.670 175.829 176.519 -0.034 0.000 1.041 148 W CA -0.628 56.709 57.345 -0.015 0.000 1.229 148 W CB 1.807 31.265 29.460 -0.002 0.000 1.397 148 W HN 0.210 nan 8.180 nan 0.000 0.479 149 K N 4.456 124.973 120.400 0.196 0.000 2.345 149 K HA 0.581 4.901 4.320 0.000 0.000 0.255 149 K C -0.979 175.614 176.600 -0.011 0.000 0.934 149 K CA -0.919 55.401 56.287 0.055 0.000 0.801 149 K CB 2.352 34.849 32.500 -0.005 0.000 1.137 149 K HN 0.406 nan 8.250 nan 0.000 0.424 150 I N 3.004 123.502 120.570 -0.120 0.000 2.354 150 I HA 0.067 4.237 4.170 0.000 0.000 0.286 150 I C -0.537 175.383 176.117 -0.329 0.000 1.007 150 I CA -0.281 60.813 61.300 -0.344 0.000 1.167 150 I CB 1.185 38.930 38.000 -0.425 0.000 1.320 150 I HN 0.663 nan 8.210 nan 0.000 0.458 151 D N 5.637 125.835 120.400 -0.337 0.000 2.699 151 D HA -0.171 4.469 4.640 0.000 0.000 0.239 151 D C 1.034 177.266 176.300 -0.114 0.000 1.136 151 D CA 1.613 55.503 54.000 -0.184 0.000 0.668 151 D CB -0.854 39.905 40.800 -0.067 0.000 1.060 151 D HN 1.115 nan 8.370 nan 0.000 0.429 152 G N -0.554 108.180 108.800 -0.110 0.000 2.153 152 G HA2 -0.209 3.751 3.960 0.000 0.000 0.252 152 G HA3 -0.209 3.751 3.960 0.000 0.000 0.252 152 G C 0.196 175.064 174.900 -0.054 0.000 0.994 152 G CA 1.075 46.134 45.100 -0.069 0.000 0.698 152 G HN 1.447 nan 8.290 nan 0.000 0.521 153 S N -1.220 114.442 115.700 -0.063 0.000 2.540 153 S HA 0.645 5.115 4.470 0.000 0.000 0.275 153 S C -0.444 174.135 174.600 -0.034 0.000 1.123 153 S CA 0.025 58.199 58.200 -0.043 0.000 0.907 153 S CB 2.406 65.580 63.200 -0.044 0.000 1.081 153 S HN 0.893 nan 8.310 nan 0.000 0.476 154 E N 1.194 121.389 120.200 -0.009 0.000 2.414 154 E HA 0.257 4.607 4.350 0.000 0.000 0.263 154 E C -0.261 176.350 176.600 0.019 0.000 1.000 154 E CA -0.322 56.089 56.400 0.019 0.000 0.914 154 E CB 0.521 30.235 29.700 0.024 0.000 0.948 154 E HN 0.558 nan 8.360 nan 0.000 0.444 155 R N 2.963 123.496 120.500 0.053 0.000 2.409 155 R HA 0.179 4.519 4.340 0.000 0.000 0.313 155 R C -1.109 175.230 176.300 0.065 0.000 0.953 155 R CA -0.409 55.710 56.100 0.031 0.000 0.849 155 R CB 1.097 31.399 30.300 0.003 0.000 1.171 155 R HN 0.552 nan 8.270 nan 0.000 0.458 156 Q N 1.945 121.769 119.800 0.039 0.000 2.175 156 Q HA 0.370 4.710 4.340 0.000 0.000 0.225 156 Q C -0.979 175.036 176.000 0.025 0.000 0.837 156 Q CA -0.435 55.400 55.803 0.054 0.000 1.032 156 Q CB 0.408 29.177 28.738 0.051 0.000 1.137 156 Q HN 0.624 nan 8.270 nan 0.000 0.483 157 N N -0.756 117.939 118.700 -0.008 0.000 2.469 157 N HA 0.622 5.362 4.740 0.000 0.000 0.286 157 N C 0.384 175.850 175.510 -0.073 0.000 1.275 157 N CA -0.583 52.451 53.050 -0.027 0.000 0.790 157 N CB 1.148 39.622 38.487 -0.021 0.000 1.446 157 N HN 0.040 nan 8.380 nan 0.000 0.501 158 G N -1.326 107.432 108.800 -0.071 0.000 2.186 158 G HA2 -0.271 3.689 3.960 0.000 0.000 0.266 158 G HA3 -0.271 3.689 3.960 0.000 0.000 0.266 158 G C -0.393 174.410 174.900 -0.162 0.000 0.982 158 G CA 0.709 45.744 45.100 -0.108 0.000 0.670 158 G HN 0.438 nan 8.290 nan 0.000 0.533 159 V N 0.876 120.709 119.914 -0.136 0.000 2.383 159 V HA 0.670 4.790 4.120 0.000 0.000 0.275 159 V C 0.331 176.395 176.094 -0.049 0.000 1.036 159 V CA -0.461 61.755 62.300 -0.139 0.000 0.889 159 V CB 1.494 33.278 31.823 -0.065 0.000 0.985 159 V HN 0.274 nan 8.190 nan 0.000 0.459 160 L N 5.755 126.941 121.223 -0.062 0.000 2.362 160 L HA 0.599 4.939 4.340 0.000 0.000 0.275 160 L C -0.058 176.768 176.870 -0.074 0.000 0.998 160 L CA -0.160 54.657 54.840 -0.039 0.000 0.820 160 L CB 1.818 43.849 42.059 -0.046 0.000 1.270 160 L HN 0.528 nan 8.230 nan 0.000 0.415 161 N N 1.064 119.678 118.700 -0.144 0.000 2.335 161 N HA 0.650 5.390 4.740 0.000 0.000 0.304 161 N C -1.169 173.956 175.510 -0.642 0.000 1.135 161 N CA -0.495 52.273 53.050 -0.470 0.000 0.817 161 N CB 2.290 40.349 38.487 -0.713 0.000 1.294 161 N HN 0.485 nan 8.380 nan 0.000 0.497 162 S N 0.516 115.743 115.700 -0.788 0.000 2.536 162 S HA 0.665 5.135 4.470 0.000 0.000 0.271 162 S C -1.954 172.403 174.600 -0.405 0.000 1.134 162 S CA -0.727 57.248 58.200 -0.375 0.000 0.897 162 S CB 0.834 63.982 63.200 -0.088 0.000 1.094 162 S HN 0.437 nan 8.310 nan 0.000 0.473 163 W N 3.015 124.396 121.300 0.135 0.000 2.785 163 W HA 0.359 5.019 4.660 -0.000 0.000 0.333 163 W C 0.148 176.743 176.519 0.127 0.000 1.062 163 W CA -0.809 56.627 57.345 0.153 0.000 1.233 163 W CB 1.678 31.230 29.460 0.152 0.000 1.413 163 W HN 0.795 nan 8.180 nan 0.000 0.489 164 T N -1.227 113.517 114.554 0.316 0.000 2.874 164 T HA 0.235 4.585 4.350 0.000 0.000 0.281 164 T C 0.069 174.906 174.700 0.229 0.000 0.994 164 T CA -0.592 61.629 62.100 0.203 0.000 1.015 164 T CB 1.620 70.552 68.868 0.108 0.000 1.028 164 T HN 0.139 nan 8.240 nan 0.000 0.523 165 D N 0.426 120.917 120.400 0.151 0.000 2.384 165 D HA 0.127 4.767 4.640 0.000 0.000 0.244 165 D C 0.387 176.712 176.300 0.041 0.000 1.251 165 D CA -0.304 53.783 54.000 0.146 0.000 0.961 165 D CB 0.415 41.268 40.800 0.089 0.000 1.116 165 D HN 0.685 nan 8.370 nan 0.000 0.484 166 Q N 0.715 120.494 119.800 -0.034 0.000 2.315 166 Q HA -0.055 4.285 4.340 0.000 0.000 0.289 166 Q C -0.181 175.663 176.000 -0.261 0.000 1.044 166 Q CA 0.116 55.652 55.803 -0.446 0.000 0.920 166 Q CB 0.567 29.099 28.738 -0.343 0.000 1.214 166 Q HN 0.306 nan 8.270 nan 0.000 0.392 167 D N 1.806 122.020 120.400 -0.310 0.000 2.425 167 D HA -0.049 4.591 4.640 0.000 0.000 0.247 167 D C 0.614 176.838 176.300 -0.127 0.000 1.147 167 D CA 0.394 54.290 54.000 -0.174 0.000 0.879 167 D CB 1.009 41.710 40.800 -0.165 0.000 1.179 167 D HN 0.753 nan 8.370 nan 0.000 0.456 168 S N 4.653 120.305 115.700 -0.081 0.000 2.359 168 S HA -0.223 4.247 4.470 0.000 0.000 0.224 168 S C 1.482 176.047 174.600 -0.058 0.000 1.035 168 S CA 0.943 59.109 58.200 -0.057 0.000 1.018 168 S CB -0.074 63.105 63.200 -0.036 0.000 0.876 168 S HN 0.625 nan 8.310 nan 0.000 0.448 169 K N 1.212 121.576 120.400 -0.059 0.000 2.284 169 K HA 0.083 4.403 4.320 0.000 0.000 0.198 169 K C 0.736 177.297 176.600 -0.065 0.000 1.048 169 K CA 1.070 57.325 56.287 -0.054 0.000 0.987 169 K CB -0.153 32.322 32.500 -0.042 0.000 0.800 169 K HN 0.623 nan 8.250 nan 0.000 0.486 170 D N -0.114 120.237 120.400 -0.082 0.000 2.469 170 D HA 0.072 4.712 4.640 0.000 0.000 0.215 170 D C -0.211 176.013 176.300 -0.126 0.000 1.154 170 D CA -0.201 53.746 54.000 -0.089 0.000 0.832 170 D CB 0.477 41.236 40.800 -0.069 0.000 1.008 170 D HN -0.101 nan 8.370 nan 0.000 0.506 171 S N -0.647 114.959 115.700 -0.156 0.000 3.445 171 S HA -0.187 4.283 4.470 0.000 0.000 0.319 171 S C 0.648 175.089 174.600 -0.264 0.000 1.209 171 S CA 1.221 59.293 58.200 -0.213 0.000 0.934 171 S CB -2.428 60.657 63.200 -0.191 0.000 0.999 171 S HN 0.851 nan 8.310 nan 0.000 0.582 172 T N -1.556 112.845 114.554 -0.255 0.000 2.884 172 T HA 0.766 5.116 4.350 0.000 0.000 0.277 172 T C -0.295 174.075 174.700 -0.549 0.000 0.976 172 T CA -0.625 61.349 62.100 -0.210 0.000 0.956 172 T CB 0.977 69.793 68.868 -0.087 0.000 1.113 172 T HN 0.165 nan 8.240 nan 0.000 0.554 173 Y N -1.041 119.035 120.300 -0.373 0.000 2.570 173 Y HA 0.672 5.222 4.550 0.000 0.000 0.345 173 Y C 0.296 175.705 175.900 -0.819 0.000 1.014 173 Y CA -0.887 56.876 58.100 -0.561 0.000 1.063 173 Y CB 2.706 40.751 38.460 -0.691 0.000 1.272 173 Y HN 0.760 nan 8.280 nan 0.000 0.477 174 S N 2.189 117.769 115.700 -0.200 0.000 2.569 174 S HA 0.688 5.158 4.470 0.000 0.000 0.280 174 S C -1.351 173.441 174.600 0.320 0.000 1.111 174 S CA -0.855 57.385 58.200 0.067 0.000 0.887 174 S CB 1.893 65.126 63.200 0.054 0.000 1.095 174 S HN 0.630 nan 8.310 nan 0.000 0.476 175 M N 2.131 121.991 119.600 0.434 0.000 2.501 175 M HA 0.578 5.058 4.480 0.000 0.000 0.293 175 M C -1.450 174.952 176.300 0.170 0.000 1.192 175 M CA -0.360 55.077 55.300 0.227 0.000 0.886 175 M CB 2.139 34.903 32.600 0.272 0.000 1.710 175 M HN 0.653 nan 8.290 nan 0.000 0.457 176 S N 1.830 117.539 115.700 0.016 0.000 2.532 176 S HA 0.689 5.159 4.470 0.000 0.000 0.299 176 S C -1.481 173.069 174.600 -0.083 0.000 1.105 176 S CA -0.423 57.832 58.200 0.092 0.000 1.018 176 S CB 1.754 65.069 63.200 0.192 0.000 1.021 176 S HN 0.697 nan 8.310 nan 0.000 0.483 177 S N 2.806 118.505 115.700 -0.003 0.000 2.647 177 S HA 0.654 5.124 4.470 0.000 0.000 0.300 177 S C -0.809 173.960 174.600 0.282 0.000 1.129 177 S CA -0.432 57.842 58.200 0.123 0.000 1.029 177 S CB 1.229 64.565 63.200 0.227 0.000 1.007 177 S HN 0.929 nan 8.310 nan 0.000 0.484 178 T N 4.060 118.670 114.554 0.093 0.000 2.812 178 T HA 0.584 4.934 4.350 0.000 0.000 0.282 178 T C -0.881 173.612 174.700 -0.346 0.000 0.990 178 T CA -0.745 61.323 62.100 -0.053 0.000 0.960 178 T CB 1.060 69.864 68.868 -0.107 0.000 0.948 178 T HN 0.519 nan 8.240 nan 0.000 0.438 179 L N 4.900 125.645 121.223 -0.797 0.000 2.261 179 L HA 0.591 4.931 4.340 0.000 0.000 0.289 179 L C -0.090 176.478 176.870 -0.504 0.000 1.059 179 L CA 0.338 54.610 54.840 -0.947 0.000 0.816 179 L CB 0.772 41.836 42.059 -1.658 0.000 1.191 179 L HN 0.795 nan 8.230 nan 0.000 0.431 180 T N 7.087 121.444 114.554 -0.329 0.000 2.829 180 T HA 0.716 5.066 4.350 0.000 0.000 0.282 180 T C -0.384 174.218 174.700 -0.163 0.000 0.990 180 T CA -0.370 61.600 62.100 -0.217 0.000 1.028 180 T CB 0.821 69.596 68.868 -0.156 0.000 0.951 180 T HN 0.634 nan 8.240 nan 0.000 0.460 181 L N 0.264 121.416 121.223 -0.119 0.000 2.403 181 L HA 0.832 5.172 4.340 0.000 0.000 0.253 181 L C 0.262 177.124 176.870 -0.013 0.000 1.045 181 L CA -1.447 53.368 54.840 -0.041 0.000 0.845 181 L CB 1.493 43.566 42.059 0.023 0.000 1.447 181 L HN 0.584 nan 8.230 nan 0.000 0.411 182 T N -2.804 111.767 114.554 0.028 0.000 2.860 182 T HA 0.169 4.519 4.350 0.000 0.000 0.299 182 T C 0.798 175.546 174.700 0.080 0.000 1.045 182 T CA -0.072 62.050 62.100 0.035 0.000 1.071 182 T CB 1.448 70.341 68.868 0.042 0.000 0.985 182 T HN 0.898 nan 8.240 nan 0.000 0.537 183 K N 0.522 120.963 120.400 0.068 0.000 2.097 183 K HA -0.169 4.151 4.320 0.000 0.000 0.206 183 K C 1.543 178.233 176.600 0.151 0.000 1.049 183 K CA 1.747 58.103 56.287 0.116 0.000 0.933 183 K CB -0.273 32.270 32.500 0.072 0.000 0.717 183 K HN 0.647 nan 8.250 nan 0.000 0.442 184 D N 0.817 121.277 120.400 0.100 0.000 2.104 184 D HA -0.168 4.472 4.640 0.000 0.000 0.194 184 D C 1.740 178.107 176.300 0.112 0.000 0.994 184 D CA 1.323 55.373 54.000 0.083 0.000 0.830 184 D CB -0.092 40.742 40.800 0.056 0.000 0.959 184 D HN 0.352 nan 8.370 nan 0.000 0.452 185 E N -0.598 119.691 120.200 0.148 0.000 2.058 185 E HA -0.220 4.130 4.350 0.000 0.000 0.194 185 E C 2.086 178.894 176.600 0.346 0.000 0.997 185 E CA 0.774 57.310 56.400 0.226 0.000 0.801 185 E CB -0.281 29.539 29.700 0.201 0.000 0.746 185 E HN 0.340 nan 8.360 nan 0.000 0.450 186 Y N 2.077 122.492 120.300 0.192 0.000 2.128 186 Y HA -0.220 4.330 4.550 0.000 0.000 0.284 186 Y C 1.733 177.783 175.900 0.251 0.000 1.154 186 Y CA 1.777 60.016 58.100 0.232 0.000 1.149 186 Y CB -0.118 38.368 38.460 0.043 0.000 0.976 186 Y HN -0.017 nan 8.280 nan 0.000 0.505 187 E N -0.449 119.799 120.200 0.081 0.000 2.515 187 E HA -0.117 4.233 4.350 0.000 0.000 0.201 187 E C 1.889 178.455 176.600 -0.058 0.000 1.071 187 E CA 0.139 56.522 56.400 -0.028 0.000 0.880 187 E CB 0.008 29.732 29.700 0.040 0.000 0.828 187 E HN 0.446 nan 8.360 nan 0.000 0.540 188 R N -0.233 120.235 120.500 -0.054 0.000 2.265 188 R HA 0.109 4.449 4.340 0.000 0.000 0.194 188 R C 0.411 176.390 176.300 -0.535 0.000 0.931 188 R CA 0.409 56.354 56.100 -0.257 0.000 1.032 188 R CB 0.503 30.626 30.300 -0.294 0.000 0.980 188 R HN 0.206 nan 8.270 nan 0.000 0.497 189 H N -1.406 117.634 119.070 -0.050 0.000 2.797 189 H HA 0.177 4.734 4.556 0.000 0.000 0.372 189 H C -0.017 175.216 175.328 -0.159 0.000 1.168 189 H CA -0.612 55.349 56.048 -0.146 0.000 1.163 189 H CB 2.285 31.886 29.762 -0.268 0.000 1.778 189 H HN -0.145 nan 8.280 nan 0.000 0.551 190 N N -0.042 118.599 118.700 -0.098 0.000 2.508 190 N HA -0.082 4.658 4.740 0.000 0.000 0.186 190 N C 0.174 175.620 175.510 -0.107 0.000 1.034 190 N CA 0.294 53.312 53.050 -0.053 0.000 0.885 190 N CB 0.591 39.056 38.487 -0.035 0.000 1.135 190 N HN 0.433 nan 8.380 nan 0.000 0.435 191 S N -0.532 114.995 115.700 -0.289 0.000 2.508 191 S HA 0.391 4.861 4.470 0.000 0.000 0.284 191 S C -1.433 172.787 174.600 -0.633 0.000 1.192 191 S CA -0.515 57.499 58.200 -0.310 0.000 1.070 191 S CB 0.241 63.328 63.200 -0.187 0.000 1.004 191 S HN 0.201 nan 8.310 nan 0.000 0.493 192 Y N 1.997 122.073 120.300 -0.374 0.000 2.322 192 Y HA 0.444 4.994 4.550 0.000 0.000 0.324 192 Y C 0.518 176.282 175.900 -0.226 0.000 1.027 192 Y CA -0.674 57.239 58.100 -0.312 0.000 1.179 192 Y CB 2.095 40.246 38.460 -0.515 0.000 1.136 192 Y HN 0.833 nan 8.280 nan 0.000 0.449 193 T N 0.473 115.054 114.554 0.044 0.000 2.885 193 T HA 0.519 4.869 4.350 0.000 0.000 0.285 193 T C -1.099 173.524 174.700 -0.129 0.000 1.019 193 T CA -0.683 61.400 62.100 -0.029 0.000 1.010 193 T CB 1.487 70.317 68.868 -0.062 0.000 1.022 193 T HN 0.750 nan 8.240 nan 0.000 0.466 194 c N 3.951 122.359 118.600 -0.320 0.000 2.291 194 c HA 0.582 5.152 4.570 0.000 0.000 0.322 194 c C -0.058 173.805 174.090 -0.378 0.000 1.205 194 c CA -0.438 55.501 56.329 -0.650 0.000 1.495 194 c CB -0.902 41.177 42.510 -0.717 0.000 2.127 194 c HN 1.036 nan 8.230 nan 0.000 0.452 195 E N 3.449 123.450 120.200 -0.332 0.000 2.134 195 E HA 0.617 4.967 4.350 0.000 0.000 0.278 195 E C -0.540 175.949 176.600 -0.185 0.000 0.959 195 E CA -0.174 56.109 56.400 -0.196 0.000 0.783 195 E CB 1.518 31.142 29.700 -0.127 0.000 1.095 195 E HN 0.853 nan 8.360 nan 0.000 0.399 196 A N 3.455 126.186 122.820 -0.148 0.000 2.287 196 A HA 0.457 4.777 4.320 0.000 0.000 0.317 196 A C -0.412 177.123 177.584 -0.083 0.000 1.220 196 A CA -0.529 51.428 52.037 -0.133 0.000 0.835 196 A CB 1.384 20.290 19.000 -0.157 0.000 1.180 196 A HN 0.508 nan 8.150 nan 0.000 0.500 197 T N 2.372 116.889 114.554 -0.061 0.000 2.758 197 T HA 0.553 4.903 4.350 0.000 0.000 0.285 197 T C -0.869 173.840 174.700 0.015 0.000 0.981 197 T CA 0.162 62.248 62.100 -0.023 0.000 0.965 197 T CB 0.300 69.153 68.868 -0.024 0.000 0.927 197 T HN 0.772 nan 8.240 nan 0.000 0.448 198 H N 1.204 120.217 119.070 -0.096 0.000 2.930 198 H HA 0.356 4.912 4.556 0.000 0.000 0.371 198 H C 0.986 176.287 175.328 -0.044 0.000 1.169 198 H CA -0.924 55.067 56.048 -0.095 0.000 1.157 198 H CB 1.532 31.218 29.762 -0.128 0.000 1.789 198 H HN 0.482 nan 8.280 nan 0.000 0.547 199 K N 1.177 121.307 120.400 -0.449 0.000 2.286 199 K HA -0.139 4.181 4.320 0.000 0.000 0.203 199 K C 0.601 177.150 176.600 -0.085 0.000 1.045 199 K CA 1.986 58.122 56.287 -0.252 0.000 0.935 199 K CB -0.196 32.128 32.500 -0.294 0.000 0.737 199 K HN 0.653 nan 8.250 nan 0.000 0.460 200 T N -2.028 112.560 114.554 0.056 0.000 3.163 200 T HA 0.054 4.404 4.350 0.000 0.000 0.260 200 T C 0.580 175.337 174.700 0.096 0.000 1.156 200 T CA -0.028 62.167 62.100 0.157 0.000 1.072 200 T CB 0.072 69.120 68.868 0.300 0.000 0.937 200 T HN 0.107 nan 8.240 nan 0.000 0.528 201 S N -0.172 115.565 115.700 0.062 0.000 2.550 201 S HA 0.458 4.928 4.470 0.000 0.000 0.270 201 S C 0.938 175.546 174.600 0.014 0.000 1.145 201 S CA -0.383 57.840 58.200 0.037 0.000 0.852 201 S CB 1.797 65.021 63.200 0.040 0.000 1.119 201 S HN 0.388 nan 8.310 nan 0.000 0.465 202 T N -0.108 114.451 114.554 0.009 0.000 3.043 202 T HA 0.138 4.489 4.350 0.000 0.000 0.263 202 T C 0.698 175.396 174.700 -0.003 0.000 1.094 202 T CA 0.401 62.501 62.100 0.000 0.000 1.127 202 T CB -0.268 68.601 68.868 0.001 0.000 0.905 202 T HN 0.583 nan 8.240 nan 0.000 0.490 203 S N 1.792 117.491 115.700 -0.000 0.000 2.482 203 S HA 0.673 5.143 4.470 0.000 0.000 0.303 203 S C -3.144 171.450 174.600 -0.009 0.000 1.091 203 S CA -1.844 56.352 58.200 -0.006 0.000 1.057 203 S CB 1.587 64.784 63.200 -0.006 0.000 1.031 203 S HN -0.004 nan 8.310 nan 0.000 0.485 204 P HA 0.250 nan 4.420 nan 0.000 0.270 204 P C -0.688 176.591 177.300 -0.034 0.000 1.223 204 P CA -0.355 62.727 63.100 -0.029 0.000 0.785 204 P CB 0.309 31.984 31.700 -0.041 0.000 0.923 205 I N 1.405 121.948 120.570 -0.045 0.000 2.325 205 I HA 0.164 4.334 4.170 0.000 0.000 0.291 205 I C -0.168 175.907 176.117 -0.070 0.000 1.019 205 I CA -0.578 60.693 61.300 -0.047 0.000 1.302 205 I CB 0.887 38.858 38.000 -0.048 0.000 1.401 205 I HN -0.043 nan 8.210 nan 0.000 0.485 206 V N 6.911 126.790 119.914 -0.059 0.000 2.417 206 V HA 0.406 4.526 4.120 0.000 0.000 0.291 206 V C -0.172 175.883 176.094 -0.065 0.000 1.024 206 V CA -0.685 61.571 62.300 -0.073 0.000 0.861 206 V CB 1.747 33.535 31.823 -0.058 0.000 0.985 206 V HN 0.533 nan 8.190 nan 0.000 0.436 207 K N 2.977 123.325 120.400 -0.087 0.000 2.426 207 K HA 0.773 5.093 4.320 0.000 0.000 0.254 207 K C -0.571 176.003 176.600 -0.042 0.000 0.936 207 K CA -0.213 56.039 56.287 -0.059 0.000 0.801 207 K CB 2.012 34.467 32.500 -0.075 0.000 1.139 207 K HN 0.928 nan 8.250 nan 0.000 0.424 208 S N 1.445 117.152 115.700 0.011 0.000 2.651 208 S HA 0.854 5.325 4.470 0.000 0.000 0.279 208 S C -1.151 173.543 174.600 0.157 0.000 1.148 208 S CA -1.002 57.216 58.200 0.029 0.000 0.837 208 S CB 1.163 64.350 63.200 -0.022 0.000 1.138 208 S HN 0.447 nan 8.310 nan 0.000 0.478 209 F N -1.046 118.965 119.950 0.102 0.000 2.641 209 F HA 0.799 5.326 4.527 0.000 0.000 0.308 209 F C -2.039 173.860 175.800 0.165 0.000 1.105 209 F CA -1.094 56.969 58.000 0.106 0.000 0.964 209 F CB 1.074 40.132 39.000 0.098 0.000 1.294 209 F HN 0.468 nan 8.300 nan 0.000 0.442 210 N N 2.642 121.585 118.700 0.405 0.000 2.442 210 N HA 0.384 5.124 4.740 0.000 0.000 0.274 210 N C -0.626 175.132 175.510 0.413 0.000 1.002 210 N CA -0.891 52.319 53.050 0.267 0.000 0.910 210 N CB 2.009 40.569 38.487 0.121 0.000 1.244 210 N HN 0.885 nan 8.380 nan 0.000 0.492 211 R N 0.000 120.789 120.500 0.482 0.000 2.786 211 R HA 0.000 4.340 4.340 0.000 0.000 0.208 211 R CA 0.000 56.321 56.100 0.369 0.000 0.921 211 R CB 0.000 30.504 30.300 0.339 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535