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 2xzn_1_O DATA FIRST_RESID 4 DATA SEQUENCE MQMKGKGKGI SGSALPFKRR SPKWLHMTPS TVVDLSVKLA KKGLTPSQIG DATA SEQUENCE VILRDQHGIP QVRFLTGQKI LRILKKNGCA PQLPEDLYFL IKKALSIRKH DATA SEQUENCE LEKNRKDKDS KYRLILVESR IHRLSRYYKL NQKLPPKWKY NAQTASALVQ 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.291 176.300 -0.015 0.000 1.140 4 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 4 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 5 Q N 1.608 121.398 119.800 -0.017 0.000 3.106 5 Q HA -0.186 4.154 4.340 -0.000 0.000 0.048 5 Q C 0.152 176.143 176.000 -0.015 0.000 1.640 5 Q CA 1.563 57.354 55.803 -0.020 0.000 0.307 5 Q CB -0.325 28.396 28.738 -0.028 0.000 0.588 5 Q HN 0.655 nan 8.270 nan 0.000 0.322 6 M N 1.430 121.023 119.600 -0.012 0.000 2.169 6 M HA -0.320 4.160 4.480 -0.000 0.000 0.196 6 M C -0.527 175.775 176.300 0.004 0.000 0.355 6 M CA 1.674 56.968 55.300 -0.008 0.000 0.396 6 M CB -1.182 31.402 32.600 -0.028 0.000 1.125 6 M HN 0.528 nan 8.290 nan 0.000 0.939 7 K N 0.162 120.568 120.400 0.008 0.000 2.832 7 K HA 0.364 4.684 4.320 -0.000 0.000 0.243 7 K C 0.133 176.743 176.600 0.016 0.000 1.117 7 K CA -0.173 56.124 56.287 0.016 0.000 1.068 7 K CB 1.388 33.893 32.500 0.010 0.000 1.286 7 K HN 0.333 nan 8.250 nan 0.000 0.553 8 G N 2.252 111.066 108.800 0.022 0.000 2.915 8 G HA2 0.173 4.133 3.960 -0.000 0.000 0.298 8 G HA3 0.173 4.133 3.960 -0.000 0.000 0.298 8 G C 0.292 175.203 174.900 0.018 0.000 0.837 8 G CA 0.264 45.374 45.100 0.018 0.000 1.752 8 G HN 0.714 nan 8.290 nan 0.000 0.526 9 K N 0.258 120.666 120.400 0.014 0.000 1.058 9 K HA -0.072 4.248 4.320 -0.000 0.000 0.123 9 K C 1.031 177.637 176.600 0.010 0.000 2.395 9 K CA 0.337 56.631 56.287 0.012 0.000 1.069 9 K CB -0.704 31.805 32.500 0.015 0.000 2.676 9 K HN 0.597 nan 8.250 nan 0.000 0.321 10 G N 2.321 111.128 108.800 0.011 0.000 2.367 10 G HA2 0.626 4.586 3.960 -0.000 0.000 0.314 10 G HA3 0.626 4.586 3.960 -0.000 0.000 0.314 10 G C -1.128 173.774 174.900 0.003 0.000 1.130 10 G CA -0.033 45.071 45.100 0.007 0.000 0.864 10 G HN 0.184 nan 8.290 nan 0.000 0.486 11 K N 1.141 121.541 120.400 0.000 0.000 2.633 11 K HA 0.562 4.882 4.320 -0.000 0.000 0.268 11 K C -0.557 176.041 176.600 -0.004 0.000 1.005 11 K CA -0.810 55.476 56.287 -0.003 0.000 0.976 11 K CB 0.787 33.286 32.500 -0.002 0.000 1.372 11 K HN 1.014 nan 8.250 nan 0.000 0.420 12 G N 1.612 110.408 108.800 -0.006 0.000 2.976 12 G HA2 0.707 4.667 3.960 -0.000 0.000 0.276 12 G HA3 0.707 4.667 3.960 -0.000 0.000 0.276 12 G C -1.652 173.244 174.900 -0.008 0.000 1.207 12 G CA -0.913 44.184 45.100 -0.006 0.000 0.803 12 G HN 0.372 nan 8.290 nan 0.000 0.572 13 I N 1.057 121.622 120.570 -0.008 0.000 2.493 13 I HA 0.439 4.609 4.170 -0.000 0.000 0.279 13 I C 0.545 176.655 176.117 -0.011 0.000 1.045 13 I CA -0.267 61.028 61.300 -0.009 0.000 1.106 13 I CB 1.250 39.247 38.000 -0.006 0.000 1.216 13 I HN 0.331 nan 8.210 nan 0.000 0.459 14 S N 2.676 118.367 115.700 -0.014 0.000 2.618 14 S HA 0.759 5.229 4.470 -0.000 0.000 0.254 14 S C 0.447 175.038 174.600 -0.015 0.000 1.284 14 S CA 0.176 58.366 58.200 -0.016 0.000 0.975 14 S CB 0.628 63.816 63.200 -0.021 0.000 1.022 14 S HN 0.785 nan 8.310 nan 0.000 0.571 15 G N -0.918 107.872 108.800 -0.017 0.000 2.714 15 G HA2 0.588 4.548 3.960 -0.000 0.000 0.292 15 G HA3 0.588 4.548 3.960 -0.000 0.000 0.292 15 G C -0.995 173.894 174.900 -0.018 0.000 1.308 15 G CA -0.300 44.791 45.100 -0.015 0.000 0.964 15 G HN 1.089 nan 8.290 nan 0.000 0.484 16 S N -1.968 113.722 115.700 -0.017 0.000 2.936 16 S HA 0.408 4.878 4.470 -0.000 0.000 0.287 16 S C -0.766 173.821 174.600 -0.021 0.000 0.408 16 S CA 0.135 58.322 58.200 -0.022 0.000 0.561 16 S CB -1.106 62.078 63.200 -0.026 0.000 0.780 16 S HN 2.251 nan 8.310 nan 0.000 0.686 17 A N 5.721 128.529 122.820 -0.020 0.000 2.466 17 A HA 0.649 4.969 4.320 -0.000 0.000 0.291 17 A C 0.022 177.589 177.584 -0.028 0.000 1.234 17 A CA -0.623 51.405 52.037 -0.015 0.000 0.752 17 A CB 0.506 19.507 19.000 0.002 0.000 1.153 17 A HN 0.925 nan 8.150 nan 0.000 0.458 18 L N 3.898 125.088 121.223 -0.055 0.000 2.640 18 L HA 0.112 4.452 4.340 -0.000 0.000 0.280 18 L C -1.293 175.545 176.870 -0.054 0.000 1.229 18 L CA -0.880 53.894 54.840 -0.110 0.000 0.919 18 L CB -0.420 41.549 42.059 -0.150 0.000 1.168 18 L HN 0.535 nan 8.230 nan 0.000 0.496 19 P HA -0.073 nan 4.420 nan 0.000 0.269 19 P C 0.658 178.026 177.300 0.114 0.000 1.217 19 P CA -0.270 62.858 63.100 0.048 0.000 0.783 19 P CB 0.805 32.529 31.700 0.040 0.000 0.898 20 F N 2.072 122.055 119.950 0.055 0.000 2.008 20 F HA -0.175 4.352 4.527 -0.000 0.000 0.297 20 F C 1.214 177.092 175.800 0.129 0.000 1.156 20 F CA 1.627 59.675 58.000 0.080 0.000 1.191 20 F CB -0.655 38.375 39.000 0.050 0.000 0.955 20 F HN 0.237 nan 8.300 nan 0.000 0.497 21 K N 1.822 122.491 120.400 0.448 0.000 2.323 21 K HA -0.163 4.157 4.320 -0.000 0.000 0.262 21 K C 0.950 177.720 176.600 0.285 0.000 1.238 21 K CA 0.308 56.782 56.287 0.313 0.000 1.249 21 K CB 0.020 32.652 32.500 0.220 0.000 0.805 21 K HN 0.415 nan 8.250 nan 0.000 0.489 22 R N 2.142 122.715 120.500 0.122 0.000 2.285 22 R HA -0.096 4.244 4.340 -0.000 0.000 0.213 22 R C 0.844 176.995 176.300 -0.248 0.000 1.068 22 R CA 0.714 56.727 56.100 -0.146 0.000 1.004 22 R CB -0.151 29.907 30.300 -0.402 0.000 0.873 22 R HN 0.578 nan 8.270 nan 0.000 0.467 23 R N 0.085 120.582 120.500 -0.005 0.000 2.580 23 R HA 0.301 4.641 4.340 -0.000 0.000 0.267 23 R C -0.383 175.966 176.300 0.082 0.000 1.125 23 R CA -0.571 55.519 56.100 -0.017 0.000 1.188 23 R CB 0.471 30.756 30.300 -0.025 0.000 1.155 23 R HN -0.273 nan 8.270 nan 0.000 0.586 24 S N 1.589 117.291 115.700 0.002 0.000 2.584 24 S HA 0.259 4.729 4.470 -0.000 0.000 0.273 24 S C -2.004 172.475 174.600 -0.201 0.000 1.311 24 S CA -1.057 57.114 58.200 -0.047 0.000 1.034 24 S CB 0.807 63.966 63.200 -0.068 0.000 0.939 24 S HN 0.595 nan 8.310 nan 0.000 0.513 25 P HA 0.053 nan 4.420 nan 0.000 0.267 25 P C 0.236 177.090 177.300 -0.745 0.000 1.201 25 P CA -0.090 62.543 63.100 -0.778 0.000 0.775 25 P CB 0.743 31.568 31.700 -1.458 0.000 0.854 26 K N 1.383 121.406 120.400 -0.628 0.000 1.964 26 K HA -0.157 4.163 4.320 -0.000 0.000 0.218 26 K C 2.071 178.431 176.600 -0.401 0.000 1.043 26 K CA 2.136 58.220 56.287 -0.337 0.000 0.966 26 K CB -0.903 31.531 32.500 -0.109 0.000 0.739 26 K HN 0.615 nan 8.250 nan 0.000 0.443 27 W N 2.217 123.454 121.300 -0.106 0.000 2.240 27 W HA -0.237 4.423 4.660 -0.000 0.000 0.297 27 W C 0.508 176.798 176.519 -0.381 0.000 1.239 27 W CA 0.130 57.379 57.345 -0.160 0.000 1.245 27 W CB -1.001 28.417 29.460 -0.071 0.000 1.129 27 W HN 0.044 nan 8.180 nan 0.000 0.543 28 L N 2.699 123.604 121.223 -0.531 0.000 2.312 28 L HA 0.381 4.721 4.340 -0.000 0.000 0.281 28 L C -0.524 176.020 176.870 -0.544 0.000 1.070 28 L CA -1.340 53.286 54.840 -0.357 0.000 0.805 28 L CB 0.436 42.370 42.059 -0.209 0.000 1.174 28 L HN 0.111 nan 8.230 nan 0.000 0.434 29 H N 7.109 126.205 119.070 0.043 0.000 2.823 29 H HA 0.547 5.103 4.556 -0.000 0.000 0.332 29 H C -0.972 174.371 175.328 0.024 0.000 0.980 29 H CA -0.483 55.578 56.048 0.022 0.000 1.286 29 H CB 1.544 31.324 29.762 0.030 0.000 1.541 29 H HN 0.647 nan 8.280 nan 0.000 0.521 30 M N 2.566 122.227 119.600 0.103 0.000 2.559 30 M HA 0.033 4.513 4.480 -0.000 0.000 0.159 30 M C -0.645 175.680 176.300 0.042 0.000 0.946 30 M CA -0.263 55.076 55.300 0.065 0.000 0.832 30 M CB 1.524 34.154 32.600 0.051 0.000 2.994 30 M HN 0.430 nan 8.290 nan 0.000 0.374 31 T N 3.638 118.214 114.554 0.037 0.000 2.923 31 T HA -0.026 4.324 4.350 -0.000 0.000 0.309 31 T C -1.312 173.400 174.700 0.019 0.000 1.059 31 T CA -0.415 61.699 62.100 0.024 0.000 1.133 31 T CB 0.015 68.893 68.868 0.017 0.000 1.053 31 T HN 0.430 nan 8.240 nan 0.000 0.530 32 P HA -0.276 nan 4.420 nan 0.000 0.219 32 P C 1.773 179.082 177.300 0.015 0.000 1.161 32 P CA 2.067 65.176 63.100 0.014 0.000 0.909 32 P CB -0.264 31.441 31.700 0.009 0.000 0.793 33 S N -0.466 115.240 115.700 0.011 0.000 2.380 33 S HA -0.229 4.241 4.470 -0.000 0.000 0.229 33 S C 1.997 176.602 174.600 0.009 0.000 1.043 33 S CA 2.426 60.631 58.200 0.008 0.000 1.038 33 S CB -2.278 60.925 63.200 0.005 0.000 0.872 33 S HN 0.261 nan 8.310 nan 0.000 0.456 34 T N 2.463 117.024 114.554 0.012 0.000 2.665 34 T HA -0.108 4.242 4.350 -0.000 0.000 0.268 34 T C 1.934 176.640 174.700 0.009 0.000 1.035 34 T CA 1.628 63.734 62.100 0.009 0.000 1.151 34 T CB -0.854 68.023 68.868 0.016 0.000 0.862 34 T HN 0.321 nan 8.240 nan 0.000 0.438 35 V N 1.275 121.200 119.914 0.019 0.000 2.307 35 V HA -0.137 3.983 4.120 -0.000 0.000 0.245 35 V C 2.755 178.864 176.094 0.025 0.000 1.045 35 V CA 1.200 63.517 62.300 0.029 0.000 1.024 35 V CB -0.833 31.013 31.823 0.038 0.000 0.651 35 V HN 0.328 nan 8.190 nan 0.000 0.449 36 V N 0.228 120.154 119.914 0.019 0.000 2.527 36 V HA -0.322 3.798 4.120 -0.000 0.000 0.255 36 V C 2.242 178.343 176.094 0.011 0.000 1.081 36 V CA 2.205 64.514 62.300 0.014 0.000 1.092 36 V CB -0.730 31.099 31.823 0.010 0.000 0.673 36 V HN 0.612 nan 8.190 nan 0.000 0.470 37 D N -0.194 120.210 120.400 0.008 0.000 2.085 37 D HA -0.071 4.569 4.640 -0.000 0.000 0.199 37 D C 2.238 178.542 176.300 0.007 0.000 0.981 37 D CA 1.155 55.157 54.000 0.003 0.000 0.834 37 D CB -0.010 40.789 40.800 -0.003 0.000 0.992 37 D HN 0.341 nan 8.370 nan 0.000 0.457 38 L N 1.306 122.534 121.223 0.009 0.000 2.013 38 L HA -0.256 4.084 4.340 -0.000 0.000 0.212 38 L C 2.817 179.710 176.870 0.037 0.000 1.073 38 L CA 1.638 56.491 54.840 0.021 0.000 0.753 38 L CB -0.522 41.555 42.059 0.031 0.000 0.890 38 L HN 0.101 nan 8.230 nan 0.000 0.432 39 S N -0.610 115.112 115.700 0.036 0.000 2.359 39 S HA -0.197 4.273 4.470 -0.000 0.000 0.222 39 S C 1.830 176.441 174.600 0.018 0.000 1.038 39 S CA 1.675 59.894 58.200 0.032 0.000 1.051 39 S CB -1.125 62.092 63.200 0.028 0.000 0.944 39 S HN 0.212 nan 8.310 nan 0.000 0.433 40 V N 2.331 122.252 119.914 0.011 0.000 2.515 40 V HA -0.100 4.020 4.120 -0.000 0.000 0.250 40 V C 2.678 178.774 176.094 0.002 0.000 1.058 40 V CA 1.827 64.128 62.300 0.002 0.000 1.064 40 V CB -0.905 30.917 31.823 -0.002 0.000 0.675 40 V HN 0.443 nan 8.190 nan 0.000 0.461 41 K N 0.211 120.615 120.400 0.006 0.000 1.985 41 K HA -0.111 4.209 4.320 -0.000 0.000 0.210 41 K C 2.189 178.795 176.600 0.010 0.000 1.047 41 K CA 1.581 57.872 56.287 0.006 0.000 0.932 41 K CB -0.438 32.067 32.500 0.008 0.000 0.716 41 K HN 0.316 nan 8.250 nan 0.000 0.439 42 L N 0.654 121.890 121.223 0.022 0.000 2.013 42 L HA -0.278 4.062 4.340 -0.000 0.000 0.212 42 L C 2.614 179.490 176.870 0.010 0.000 1.073 42 L CA 1.422 56.277 54.840 0.026 0.000 0.753 42 L CB -0.655 41.429 42.059 0.043 0.000 0.890 42 L HN 0.286 nan 8.230 nan 0.000 0.432 43 A N -0.104 122.719 122.820 0.003 0.000 1.883 43 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 43 A C 2.316 179.889 177.584 -0.019 0.000 1.186 43 A CA 1.873 53.904 52.037 -0.011 0.000 0.624 43 A CB -0.439 18.553 19.000 -0.014 0.000 0.822 43 A HN 0.328 nan 8.150 nan 0.000 0.444 44 K N -0.239 120.152 120.400 -0.014 0.000 2.074 44 K HA -0.194 4.126 4.320 -0.000 0.000 0.209 44 K C 1.934 178.524 176.600 -0.018 0.000 1.048 44 K CA 1.764 58.041 56.287 -0.017 0.000 0.926 44 K CB -0.223 32.270 32.500 -0.012 0.000 0.713 44 K HN 0.404 nan 8.250 nan 0.000 0.444 45 K N -0.440 119.954 120.400 -0.010 0.000 2.442 45 K HA -0.115 4.205 4.320 -0.000 0.000 0.200 45 K C 0.511 177.101 176.600 -0.017 0.000 1.045 45 K CA 0.888 57.170 56.287 -0.008 0.000 0.937 45 K CB -0.020 32.480 32.500 0.001 0.000 0.757 45 K HN 0.462 nan 8.250 nan 0.000 0.474 46 G N 1.009 109.793 108.800 -0.028 0.000 2.754 46 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.215 46 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.215 46 G C -0.596 174.275 174.900 -0.048 0.000 1.121 46 G CA -0.639 44.433 45.100 -0.046 0.000 0.954 46 G HN 0.066 nan 8.290 nan 0.000 0.511 47 L N 0.249 121.446 121.223 -0.043 0.000 2.341 47 L HA 0.680 5.020 4.340 -0.000 0.000 0.267 47 L C 0.712 177.557 176.870 -0.042 0.000 1.009 47 L CA -1.105 53.716 54.840 -0.031 0.000 0.819 47 L CB 2.161 44.216 42.059 -0.006 0.000 1.323 47 L HN 0.234 nan 8.230 nan 0.000 0.425 48 T N 1.593 116.136 114.554 -0.019 0.000 2.869 48 T HA 0.139 4.489 4.350 -0.000 0.000 0.295 48 T C -1.662 173.046 174.700 0.014 0.000 0.987 48 T CA -1.153 60.944 62.100 -0.007 0.000 1.109 48 T CB 1.205 70.120 68.868 0.078 0.000 0.932 48 T HN 0.467 nan 8.240 nan 0.000 0.518 49 P HA -0.103 nan 4.420 nan 0.000 0.219 49 P C 1.436 178.755 177.300 0.032 0.000 1.146 49 P CA 0.901 64.011 63.100 0.017 0.000 0.808 49 P CB 0.094 31.803 31.700 0.015 0.000 0.779 50 S N 0.428 116.160 115.700 0.054 0.000 2.359 50 S HA -0.194 4.276 4.470 -0.000 0.000 0.224 50 S C 2.101 176.725 174.600 0.040 0.000 1.035 50 S CA 1.412 59.647 58.200 0.059 0.000 1.018 50 S CB -0.752 62.512 63.200 0.106 0.000 0.876 50 S HN 0.390 nan 8.310 nan 0.000 0.448 51 Q N 0.281 120.109 119.800 0.047 0.000 2.137 51 Q HA 0.148 4.488 4.340 -0.000 0.000 0.198 51 Q C 2.148 178.156 176.000 0.014 0.000 0.960 51 Q CA 0.749 56.570 55.803 0.029 0.000 0.847 51 Q CB -0.298 28.465 28.738 0.042 0.000 0.915 51 Q HN 0.489 nan 8.270 nan 0.000 0.448 52 I N 0.998 121.578 120.570 0.017 0.000 2.127 52 I HA -0.235 3.935 4.170 -0.000 0.000 0.241 52 I C 2.381 178.505 176.117 0.012 0.000 1.075 52 I CA 1.373 62.682 61.300 0.016 0.000 1.334 52 I CB -0.742 37.270 38.000 0.019 0.000 1.040 52 I HN 0.300 nan 8.210 nan 0.000 0.405 53 G N 0.510 109.318 108.800 0.013 0.000 2.450 53 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.220 53 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.220 53 G C 1.694 176.590 174.900 -0.006 0.000 1.130 53 G CA 0.967 46.072 45.100 0.009 0.000 0.760 53 G HN 0.273 nan 8.290 nan 0.000 0.557 54 V N 0.945 120.852 119.914 -0.011 0.000 2.343 54 V HA -0.147 3.973 4.120 -0.000 0.000 0.247 54 V C 2.728 178.794 176.094 -0.047 0.000 1.051 54 V CA 1.408 63.693 62.300 -0.025 0.000 1.036 54 V CB -0.363 31.447 31.823 -0.022 0.000 0.654 54 V HN 0.395 nan 8.190 nan 0.000 0.451 55 I N -0.304 120.234 120.570 -0.054 0.000 2.142 55 I HA -0.239 3.930 4.170 -0.000 0.000 0.240 55 I C 2.221 178.235 176.117 -0.172 0.000 1.078 55 I CA 1.649 62.881 61.300 -0.113 0.000 1.343 55 I CB -0.277 37.671 38.000 -0.087 0.000 1.046 55 I HN 0.247 nan 8.210 nan 0.000 0.405 56 L N 0.360 121.536 121.223 -0.077 0.000 2.447 56 L HA -0.198 4.142 4.340 -0.000 0.000 0.225 56 L C 2.555 179.418 176.870 -0.013 0.000 1.148 56 L CA 0.808 55.638 54.840 -0.017 0.000 0.808 56 L CB -0.576 41.518 42.059 0.059 0.000 0.928 56 L HN 0.328 nan 8.230 nan 0.000 0.448 57 R N -0.296 120.182 120.500 -0.037 0.000 2.121 57 R HA -0.041 4.299 4.340 -0.000 0.000 0.206 57 R C 1.454 177.732 176.300 -0.036 0.000 1.094 57 R CA 0.674 56.766 56.100 -0.013 0.000 1.055 57 R CB 0.134 30.425 30.300 -0.014 0.000 0.964 57 R HN 0.225 nan 8.270 nan 0.000 0.473 58 D N 0.791 121.150 120.400 -0.070 0.000 2.123 58 D HA -0.117 4.523 4.640 -0.000 0.000 0.200 58 D C 1.884 178.120 176.300 -0.106 0.000 0.976 58 D CA 1.088 55.043 54.000 -0.076 0.000 0.831 58 D CB 0.258 41.013 40.800 -0.075 0.000 0.974 58 D HN 0.266 nan 8.370 nan 0.000 0.469 59 Q N 0.398 120.077 119.800 -0.202 0.000 1.909 59 Q HA -0.012 4.328 4.340 -0.000 0.000 0.209 59 Q C 0.758 176.643 176.000 -0.192 0.000 0.974 59 Q CA 0.777 56.400 55.803 -0.300 0.000 0.851 59 Q CB -0.777 27.550 28.738 -0.686 0.000 0.904 59 Q HN 0.476 nan 8.270 nan 0.000 0.445 60 H N 1.073 120.158 119.070 0.026 0.000 2.923 60 H HA 0.280 4.836 4.556 -0.000 0.000 0.251 60 H C 0.478 175.848 175.328 0.071 0.000 1.741 60 H CA -0.084 55.989 56.048 0.042 0.000 1.387 60 H CB -1.210 28.577 29.762 0.043 0.000 1.740 60 H HN 0.463 nan 8.280 nan 0.000 0.544 61 G N 3.290 112.175 108.800 0.142 0.000 1.925 61 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.247 61 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.247 61 G C 0.267 175.327 174.900 0.267 0.000 0.656 61 G CA 0.143 45.357 45.100 0.190 0.000 0.948 61 G HN 0.661 nan 8.290 nan 0.000 0.387 62 I N 2.580 123.249 120.570 0.165 0.000 2.557 62 I HA 0.199 4.369 4.170 -0.000 0.000 0.277 62 I C -1.967 174.193 176.117 0.072 0.000 1.106 62 I CA -2.084 59.289 61.300 0.121 0.000 1.180 62 I CB 1.835 39.897 38.000 0.102 0.000 1.392 62 I HN 0.063 nan 8.210 nan 0.000 0.506 63 P HA 0.094 nan 4.420 nan 0.000 0.279 63 P C -0.534 176.725 177.300 -0.069 0.000 1.318 63 P CA -0.128 62.975 63.100 0.005 0.000 0.819 63 P CB 1.128 32.848 31.700 0.032 0.000 0.927 64 Q N 2.130 121.885 119.800 -0.075 0.000 2.286 64 Q HA -0.109 4.231 4.340 -0.000 0.000 0.321 64 Q C 0.337 176.348 176.000 0.018 0.000 1.199 64 Q CA 0.171 55.916 55.803 -0.095 0.000 0.765 64 Q CB -1.522 27.007 28.738 -0.349 0.000 0.935 64 Q HN 0.241 nan 8.270 nan 0.000 0.321 65 V N 3.580 123.516 119.914 0.036 0.000 2.407 65 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 65 V C 2.196 178.346 176.094 0.092 0.000 1.055 65 V CA 2.469 64.805 62.300 0.060 0.000 1.049 65 V CB -0.494 31.357 31.823 0.047 0.000 0.662 65 V HN 0.731 nan 8.190 nan 0.000 0.455 66 R N -0.404 120.166 120.500 0.118 0.000 2.091 66 R HA -0.189 4.151 4.340 -0.000 0.000 0.238 66 R C 2.208 178.641 176.300 0.222 0.000 1.136 66 R CA 1.914 58.107 56.100 0.155 0.000 0.959 66 R CB -0.367 30.041 30.300 0.180 0.000 0.856 66 R HN 0.379 nan 8.270 nan 0.000 0.437 67 F N 0.783 120.719 119.950 -0.023 0.000 2.216 67 F HA -0.111 4.416 4.527 -0.000 0.000 0.300 67 F C 2.087 177.864 175.800 -0.037 0.000 1.085 67 F CA 0.965 58.944 58.000 -0.034 0.000 1.326 67 F CB -0.286 38.689 39.000 -0.042 0.000 1.027 67 F HN 0.102 nan 8.300 nan 0.000 0.497 68 L N -1.329 119.986 121.223 0.153 0.000 2.168 68 L HA -0.081 4.259 4.340 -0.000 0.000 0.203 68 L C 2.096 178.985 176.870 0.032 0.000 1.078 68 L CA 1.254 56.132 54.840 0.063 0.000 0.780 68 L CB -0.475 41.614 42.059 0.051 0.000 0.939 68 L HN 0.044 nan 8.230 nan 0.000 0.451 69 T N -0.995 113.583 114.554 0.040 0.000 2.852 69 T HA 0.173 4.523 4.350 -0.000 0.000 0.256 69 T C 1.229 175.934 174.700 0.008 0.000 1.038 69 T CA 0.742 62.855 62.100 0.022 0.000 1.141 69 T CB -0.173 68.711 68.868 0.027 0.000 0.869 69 T HN 0.526 nan 8.240 nan 0.000 0.439 70 G N 0.994 109.800 108.800 0.010 0.000 2.131 70 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.201 70 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.201 70 G C -0.303 174.599 174.900 0.003 0.000 1.000 70 G CA -0.480 44.613 45.100 -0.012 0.000 0.680 70 G HN 0.432 nan 8.290 nan 0.000 0.514 71 Q N -0.246 119.567 119.800 0.021 0.000 2.315 71 Q HA 0.363 4.703 4.340 -0.000 0.000 0.273 71 Q C -0.375 175.647 176.000 0.036 0.000 1.053 71 Q CA -0.587 55.230 55.803 0.022 0.000 0.817 71 Q CB 1.828 30.576 28.738 0.017 0.000 1.326 71 Q HN 0.430 nan 8.270 nan 0.000 0.423 72 K N 2.689 123.110 120.400 0.034 0.000 2.205 72 K HA 0.325 4.645 4.320 -0.000 0.000 0.279 72 K C 1.494 178.113 176.600 0.031 0.000 1.027 72 K CA -0.247 56.064 56.287 0.040 0.000 0.932 72 K CB 1.253 33.778 32.500 0.041 0.000 1.032 72 K HN 0.517 nan 8.250 nan 0.000 0.466 73 I N 2.080 122.670 120.570 0.032 0.000 2.094 73 I HA -0.422 3.748 4.170 -0.000 0.000 0.236 73 I C 2.218 178.345 176.117 0.017 0.000 1.016 73 I CA 1.421 62.736 61.300 0.025 0.000 1.294 73 I CB -0.392 37.623 38.000 0.025 0.000 1.006 73 I HN 0.656 nan 8.210 nan 0.000 0.397 74 L N 0.853 122.087 121.223 0.018 0.000 2.089 74 L HA -0.260 4.080 4.340 -0.000 0.000 0.213 74 L C 2.709 179.581 176.870 0.003 0.000 1.079 74 L CA 2.009 56.854 54.840 0.009 0.000 0.758 74 L CB -1.028 41.041 42.059 0.017 0.000 0.891 74 L HN 0.304 nan 8.230 nan 0.000 0.433 75 R N -0.683 119.823 120.500 0.010 0.000 2.066 75 R HA -0.145 4.195 4.340 -0.000 0.000 0.232 75 R C 2.294 178.595 176.300 0.001 0.000 1.131 75 R CA 1.570 57.673 56.100 0.005 0.000 0.955 75 R CB -0.259 30.047 30.300 0.011 0.000 0.851 75 R HN 0.364 nan 8.270 nan 0.000 0.432 76 I N 1.105 121.678 120.570 0.006 0.000 2.091 76 I HA -0.373 3.796 4.170 -0.000 0.000 0.239 76 I C 2.362 178.478 176.117 -0.002 0.000 1.061 76 I CA 1.569 62.871 61.300 0.004 0.000 1.317 76 I CB -0.410 37.596 38.000 0.010 0.000 1.031 76 I HN 0.202 nan 8.210 nan 0.000 0.401 77 L N 0.387 121.607 121.223 -0.004 0.000 2.013 77 L HA -0.284 4.056 4.340 -0.000 0.000 0.212 77 L C 2.705 179.563 176.870 -0.019 0.000 1.073 77 L CA 1.617 56.449 54.840 -0.013 0.000 0.753 77 L CB -0.720 41.329 42.059 -0.017 0.000 0.890 77 L HN 0.274 nan 8.230 nan 0.000 0.432 78 K N 0.617 121.005 120.400 -0.020 0.000 2.103 78 K HA -0.207 4.113 4.320 -0.000 0.000 0.207 78 K C 2.094 178.681 176.600 -0.022 0.000 1.048 78 K CA 1.433 57.705 56.287 -0.026 0.000 0.930 78 K CB 0.045 32.529 32.500 -0.027 0.000 0.716 78 K HN 0.273 nan 8.250 nan 0.000 0.444 79 K N 0.212 120.603 120.400 -0.015 0.000 2.147 79 K HA -0.067 4.253 4.320 -0.000 0.000 0.205 79 K C 0.951 177.543 176.600 -0.014 0.000 1.049 79 K CA 0.843 57.123 56.287 -0.013 0.000 0.936 79 K CB -0.015 32.480 32.500 -0.008 0.000 0.722 79 K HN 0.155 nan 8.250 nan 0.000 0.446 80 N N 0.129 118.821 118.700 -0.014 0.000 2.378 80 N HA 0.042 4.782 4.740 -0.000 0.000 0.243 80 N C 0.685 176.184 175.510 -0.018 0.000 1.137 80 N CA 0.570 53.612 53.050 -0.014 0.000 0.862 80 N CB 1.087 39.568 38.487 -0.010 0.000 1.116 80 N HN 0.342 nan 8.380 nan 0.000 0.499 81 G N 0.682 109.469 108.800 -0.022 0.000 2.413 81 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.259 81 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.259 81 G C 0.890 175.771 174.900 -0.032 0.000 1.003 81 G CA 0.709 45.793 45.100 -0.027 0.000 0.629 81 G HN 0.542 nan 8.290 nan 0.000 0.548 82 C N 2.757 122.039 119.300 -0.030 0.000 3.297 82 C HA 0.726 5.186 4.460 -0.000 0.000 0.533 82 C C 1.420 176.384 174.990 -0.044 0.000 1.228 82 C CA -0.027 58.970 59.018 -0.035 0.000 1.402 82 C CB -2.360 25.364 27.740 -0.027 0.000 1.728 82 C HN 1.049 nan 8.230 nan 0.000 0.637 83 A N 3.572 126.361 122.820 -0.053 0.000 2.260 83 A HA 0.596 4.916 4.320 -0.000 0.000 0.308 83 A C -1.818 175.714 177.584 -0.087 0.000 1.254 83 A CA -1.045 50.954 52.037 -0.065 0.000 0.874 83 A CB 0.214 19.176 19.000 -0.064 0.000 1.153 83 A HN 0.600 nan 8.150 nan 0.000 0.527 84 P HA 0.066 nan 4.420 nan 0.000 0.235 84 P C 0.867 178.071 177.300 -0.160 0.000 1.670 84 P CA 0.201 63.218 63.100 -0.140 0.000 1.017 84 P CB 0.068 31.677 31.700 -0.153 0.000 1.945 85 Q N 0.751 120.466 119.800 -0.142 0.000 2.774 85 Q HA -0.288 4.052 4.340 -0.000 0.000 0.363 85 Q C 0.191 176.073 176.000 -0.198 0.000 0.901 85 Q CA 1.954 57.663 55.803 -0.156 0.000 1.029 85 Q CB -1.254 27.399 28.738 -0.142 0.000 1.136 85 Q HN 0.350 nan 8.270 nan 0.000 0.880 86 L N 2.023 123.127 121.223 -0.198 0.000 2.276 86 L HA 0.447 4.787 4.340 -0.000 0.000 0.286 86 L C -2.204 174.556 176.870 -0.183 0.000 1.061 86 L CA -2.133 52.578 54.840 -0.215 0.000 0.807 86 L CB 1.015 42.988 42.059 -0.143 0.000 1.177 86 L HN 0.317 nan 8.230 nan 0.000 0.429 87 P HA -0.018 nan 4.420 nan 0.000 0.266 87 P C -0.085 177.218 177.300 0.004 0.000 1.193 87 P CA 0.034 63.053 63.100 -0.135 0.000 0.770 87 P CB 0.658 32.198 31.700 -0.267 0.000 0.836 88 E N 1.762 121.991 120.200 0.049 0.000 2.048 88 E HA -0.255 4.095 4.350 -0.000 0.000 0.202 88 E C 1.477 178.263 176.600 0.310 0.000 1.021 88 E CA 1.720 58.211 56.400 0.152 0.000 0.825 88 E CB -0.822 29.056 29.700 0.296 0.000 0.756 88 E HN 0.509 nan 8.360 nan 0.000 0.454 89 D N 0.278 120.861 120.400 0.305 0.000 2.708 89 D HA -0.261 4.379 4.640 -0.000 0.000 0.217 89 D C 1.946 178.415 176.300 0.283 0.000 1.094 89 D CA 1.791 55.976 54.000 0.308 0.000 0.941 89 D CB -0.526 40.516 40.800 0.404 0.000 1.220 89 D HN 0.029 nan 8.370 nan 0.000 0.495 90 L N 0.092 121.501 121.223 0.309 0.000 1.990 90 L HA -0.233 4.107 4.340 -0.000 0.000 0.213 90 L C 2.442 179.375 176.870 0.104 0.000 1.072 90 L CA 1.657 56.624 54.840 0.212 0.000 0.755 90 L CB -1.110 41.096 42.059 0.245 0.000 0.889 90 L HN 0.223 nan 8.230 nan 0.000 0.432 91 Y N -0.637 119.647 120.300 -0.028 0.000 2.002 91 Y HA -0.416 4.134 4.550 -0.000 0.000 0.268 91 Y C 2.296 178.127 175.900 -0.115 0.000 1.177 91 Y CA 2.478 60.491 58.100 -0.146 0.000 1.111 91 Y CB -0.813 37.445 38.460 -0.337 0.000 0.952 91 Y HN 0.210 nan 8.280 nan 0.000 0.491 92 F N -0.224 119.774 119.950 0.080 0.000 2.069 92 F HA -0.267 4.260 4.527 -0.000 0.000 0.298 92 F C 2.467 178.196 175.800 -0.119 0.000 1.113 92 F CA 1.724 59.712 58.000 -0.020 0.000 1.214 92 F CB -1.198 37.864 39.000 0.103 0.000 0.978 92 F HN 0.085 nan 8.300 nan 0.000 0.474 93 L N -0.101 121.196 121.223 0.124 0.000 1.997 93 L HA -0.310 4.030 4.340 -0.000 0.000 0.216 93 L C 2.428 179.223 176.870 -0.125 0.000 1.074 93 L CA 1.672 56.508 54.840 -0.005 0.000 0.763 93 L CB -0.841 41.203 42.059 -0.024 0.000 0.890 93 L HN 0.170 nan 8.230 nan 0.000 0.434 94 I N -0.468 119.968 120.570 -0.224 0.000 2.335 94 I HA -0.330 3.840 4.170 -0.000 0.000 0.251 94 I C 2.666 178.627 176.117 -0.259 0.000 1.129 94 I CA 1.259 62.343 61.300 -0.359 0.000 1.402 94 I CB -0.434 37.342 38.000 -0.373 0.000 1.069 94 I HN 0.329 nan 8.210 nan 0.000 0.424 95 K N 2.366 122.601 120.400 -0.276 0.000 1.978 95 K HA -0.254 4.066 4.320 -0.000 0.000 0.214 95 K C 2.236 178.792 176.600 -0.075 0.000 1.049 95 K CA 2.299 58.459 56.287 -0.212 0.000 0.939 95 K CB -0.123 32.260 32.500 -0.195 0.000 0.721 95 K HN 0.334 nan 8.250 nan 0.000 0.441 96 K N 0.082 120.465 120.400 -0.028 0.000 2.097 96 K HA -0.062 4.258 4.320 -0.000 0.000 0.206 96 K C 2.058 178.650 176.600 -0.012 0.000 1.049 96 K CA 1.395 57.678 56.287 -0.007 0.000 0.933 96 K CB -0.444 32.056 32.500 -0.000 0.000 0.717 96 K HN 0.189 nan 8.250 nan 0.000 0.442 97 A N 1.394 124.188 122.820 -0.043 0.000 1.927 97 A HA -0.169 4.151 4.320 -0.000 0.000 0.220 97 A C 2.152 179.757 177.584 0.035 0.000 1.185 97 A CA 1.627 53.651 52.037 -0.021 0.000 0.639 97 A CB -0.631 18.300 19.000 -0.115 0.000 0.820 97 A HN 0.315 nan 8.150 nan 0.000 0.451 98 L N -0.391 120.839 121.223 0.012 0.000 2.023 98 L HA -0.055 4.285 4.340 -0.000 0.000 0.205 98 L C 2.782 179.679 176.870 0.045 0.000 1.073 98 L CA 2.254 57.120 54.840 0.043 0.000 0.745 98 L CB -0.842 41.227 42.059 0.017 0.000 0.900 98 L HN 0.335 nan 8.230 nan 0.000 0.435 99 S N -0.254 115.465 115.700 0.030 0.000 2.392 99 S HA -0.244 4.226 4.470 -0.000 0.000 0.232 99 S C 1.914 176.558 174.600 0.075 0.000 1.041 99 S CA 1.712 59.939 58.200 0.044 0.000 1.026 99 S CB -0.479 62.739 63.200 0.029 0.000 0.845 99 S HN 0.260 nan 8.310 nan 0.000 0.465 100 I N 1.546 122.159 120.570 0.071 0.000 2.099 100 I HA -0.186 3.984 4.170 -0.000 0.000 0.239 100 I C 2.481 178.672 176.117 0.122 0.000 1.066 100 I CA 1.463 62.829 61.300 0.110 0.000 1.324 100 I CB -0.495 37.555 38.000 0.084 0.000 1.037 100 I HN 0.162 nan 8.210 nan 0.000 0.401 101 R N 0.260 120.810 120.500 0.084 0.000 2.113 101 R HA -0.222 4.118 4.340 -0.000 0.000 0.244 101 R C 2.315 178.645 176.300 0.050 0.000 1.142 101 R CA 1.499 57.636 56.100 0.061 0.000 0.953 101 R CB -0.459 29.874 30.300 0.056 0.000 0.860 101 R HN 0.376 nan 8.270 nan 0.000 0.438 102 K N -0.363 120.075 120.400 0.064 0.000 2.026 102 K HA -0.220 4.100 4.320 -0.000 0.000 0.208 102 K C 2.095 178.734 176.600 0.064 0.000 1.048 102 K CA 1.826 58.147 56.287 0.055 0.000 0.929 102 K CB -0.404 32.132 32.500 0.060 0.000 0.713 102 K HN 0.333 nan 8.250 nan 0.000 0.439 103 H N 1.323 120.403 119.070 0.018 0.000 2.352 103 H HA -0.051 4.505 4.556 -0.000 0.000 0.299 103 H C 1.953 177.291 175.328 0.018 0.000 1.097 103 H CA 1.537 57.595 56.048 0.017 0.000 1.311 103 H CB -0.342 29.431 29.762 0.018 0.000 1.377 103 H HN 0.055 nan 8.280 nan 0.000 0.504 104 L N 0.067 121.173 121.223 -0.196 0.000 2.042 104 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 104 L C 2.618 179.380 176.870 -0.179 0.000 1.076 104 L CA 1.374 56.077 54.840 -0.229 0.000 0.749 104 L CB -0.470 41.560 42.059 -0.048 0.000 0.893 104 L HN 0.336 nan 8.230 nan 0.000 0.432 105 E N 0.877 121.017 120.200 -0.099 0.000 2.021 105 E HA -0.229 4.121 4.350 -0.000 0.000 0.200 105 E C 2.074 178.626 176.600 -0.080 0.000 1.015 105 E CA 1.469 57.829 56.400 -0.066 0.000 0.824 105 E CB -0.226 29.456 29.700 -0.030 0.000 0.762 105 E HN 0.412 nan 8.360 nan 0.000 0.454 106 K N 0.432 120.780 120.400 -0.086 0.000 2.442 106 K HA 0.003 4.323 4.320 -0.000 0.000 0.198 106 K C 0.387 176.927 176.600 -0.099 0.000 1.042 106 K CA 0.389 56.635 56.287 -0.068 0.000 0.958 106 K CB 0.078 32.558 32.500 -0.033 0.000 0.766 106 K HN 0.052 nan 8.250 nan 0.000 0.474 107 N N 1.065 119.652 118.700 -0.188 0.000 2.553 107 N HA 0.034 4.774 4.740 -0.000 0.000 0.298 107 N C 0.272 175.694 175.510 -0.146 0.000 1.596 107 N CA -0.053 52.885 53.050 -0.186 0.000 0.910 107 N CB 0.781 39.064 38.487 -0.340 0.000 1.336 107 N HN 0.081 nan 8.380 nan 0.000 0.497 108 R N 0.996 121.439 120.500 -0.096 0.000 2.438 108 R HA -0.116 4.224 4.340 -0.000 0.000 0.227 108 R C 1.330 177.606 176.300 -0.040 0.000 1.153 108 R CA 1.214 57.277 56.100 -0.061 0.000 1.059 108 R CB 0.219 30.494 30.300 -0.040 0.000 0.831 108 R HN 0.191 nan 8.270 nan 0.000 0.487 109 K N -0.200 120.176 120.400 -0.039 0.000 2.370 109 K HA -0.036 4.284 4.320 -0.000 0.000 0.194 109 K C -0.110 176.488 176.600 -0.003 0.000 1.070 109 K CA -0.105 56.172 56.287 -0.017 0.000 0.998 109 K CB 0.356 32.849 32.500 -0.012 0.000 0.911 109 K HN -0.035 nan 8.250 nan 0.000 0.533 110 D N 2.331 122.726 120.400 -0.007 0.000 2.389 110 D HA -0.059 4.581 4.640 -0.000 0.000 0.278 110 D C 0.521 176.853 176.300 0.054 0.000 1.398 110 D CA 0.601 54.624 54.000 0.039 0.000 1.090 110 D CB 0.550 41.400 40.800 0.082 0.000 1.108 110 D HN 0.100 nan 8.370 nan 0.000 0.532 111 K N 2.303 122.731 120.400 0.045 0.000 2.057 111 K HA -0.134 4.186 4.320 -0.000 0.000 0.206 111 K C 1.484 178.134 176.600 0.083 0.000 1.050 111 K CA 0.664 56.981 56.287 0.050 0.000 0.935 111 K CB 0.058 32.571 32.500 0.021 0.000 0.715 111 K HN 0.440 nan 8.250 nan 0.000 0.439 112 D N 0.845 121.292 120.400 0.079 0.000 2.182 112 D HA -0.120 4.520 4.640 -0.000 0.000 0.201 112 D C 1.552 177.957 176.300 0.174 0.000 0.986 112 D CA 1.086 55.153 54.000 0.112 0.000 0.847 112 D CB 0.264 41.113 40.800 0.081 0.000 0.942 112 D HN -0.015 nan 8.370 nan 0.000 0.467 113 S N -0.104 115.688 115.700 0.153 0.000 2.414 113 S HA -0.045 4.425 4.470 -0.000 0.000 0.227 113 S C 1.841 176.527 174.600 0.143 0.000 1.022 113 S CA 0.403 58.700 58.200 0.162 0.000 0.958 113 S CB 0.177 63.520 63.200 0.237 0.000 0.797 113 S HN 0.301 nan 8.310 nan 0.000 0.493 114 K N 0.315 120.794 120.400 0.131 0.000 2.032 114 K HA -0.171 4.149 4.320 -0.000 0.000 0.209 114 K C 1.988 178.676 176.600 0.146 0.000 1.048 114 K CA 1.694 58.048 56.287 0.112 0.000 0.927 114 K CB -0.405 32.151 32.500 0.095 0.000 0.712 114 K HN 0.371 nan 8.250 nan 0.000 0.441 115 Y N 2.104 122.424 120.300 0.034 0.000 2.070 115 Y HA -0.270 4.280 4.550 -0.000 0.000 0.280 115 Y C 2.237 178.157 175.900 0.033 0.000 1.148 115 Y CA 1.549 59.667 58.100 0.030 0.000 1.125 115 Y CB -0.090 38.385 38.460 0.024 0.000 0.975 115 Y HN -0.070 nan 8.280 nan 0.000 0.492 116 R N 0.537 121.063 120.500 0.044 0.000 2.103 116 R HA -0.221 4.119 4.340 -0.000 0.000 0.242 116 R C 2.485 178.736 176.300 -0.082 0.000 1.142 116 R CA 1.718 57.770 56.100 -0.080 0.000 0.960 116 R CB -1.605 28.714 30.300 0.033 0.000 0.858 116 R HN 0.582 nan 8.270 nan 0.000 0.439 117 L N 0.649 121.869 121.223 -0.006 0.000 2.046 117 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 117 L C 2.209 179.073 176.870 -0.011 0.000 1.077 117 L CA 1.382 56.228 54.840 0.010 0.000 0.747 117 L CB -0.266 41.824 42.059 0.051 0.000 0.896 117 L HN 0.072 nan 8.230 nan 0.000 0.432 118 I N -0.151 120.400 120.570 -0.032 0.000 2.248 118 I HA -0.365 3.805 4.170 -0.000 0.000 0.248 118 I C 2.362 178.438 176.117 -0.069 0.000 1.107 118 I CA 1.505 62.785 61.300 -0.033 0.000 1.373 118 I CB -0.382 37.598 38.000 -0.033 0.000 1.055 118 I HN 0.361 nan 8.210 nan 0.000 0.418 119 L N -0.399 120.721 121.223 -0.171 0.000 2.044 119 L HA -0.139 4.201 4.340 -0.000 0.000 0.205 119 L C 2.602 179.429 176.870 -0.072 0.000 1.075 119 L CA 0.917 55.662 54.840 -0.157 0.000 0.747 119 L CB -0.810 41.100 42.059 -0.249 0.000 0.903 119 L HN 0.073 nan 8.230 nan 0.000 0.435 120 V N 0.099 119.975 119.914 -0.062 0.000 2.407 120 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 120 V C 2.379 178.462 176.094 -0.019 0.000 1.055 120 V CA 1.635 63.912 62.300 -0.039 0.000 1.049 120 V CB -0.497 31.306 31.823 -0.033 0.000 0.662 120 V HN 0.456 nan 8.190 nan 0.000 0.455 121 E N -0.354 119.864 120.200 0.030 0.000 2.152 121 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 121 E C 2.401 179.066 176.600 0.109 0.000 0.983 121 E CA 1.183 57.640 56.400 0.095 0.000 0.818 121 E CB -0.161 29.647 29.700 0.180 0.000 0.758 121 E HN 0.512 nan 8.360 nan 0.000 0.467 122 S N 0.743 116.508 115.700 0.110 0.000 2.356 122 S HA -0.159 4.311 4.470 -0.000 0.000 0.223 122 S C 1.945 176.605 174.600 0.100 0.000 1.032 122 S CA 1.057 59.342 58.200 0.141 0.000 1.005 122 S CB 0.006 63.239 63.200 0.055 0.000 0.867 122 S HN 0.175 nan 8.310 nan 0.000 0.449 123 R N 0.381 120.897 120.500 0.027 0.000 2.083 123 R HA -0.048 4.292 4.340 -0.000 0.000 0.237 123 R C 2.301 178.603 176.300 0.003 0.000 1.137 123 R CA 1.828 57.931 56.100 0.005 0.000 0.951 123 R CB -0.695 29.592 30.300 -0.022 0.000 0.851 123 R HN 0.464 nan 8.270 nan 0.000 0.434 124 I N 0.254 120.792 120.570 -0.053 0.000 2.315 124 I HA -0.295 3.875 4.170 -0.000 0.000 0.251 124 I C 2.157 178.240 176.117 -0.057 0.000 1.125 124 I CA 1.241 62.478 61.300 -0.105 0.000 1.392 124 I CB -0.401 37.423 38.000 -0.293 0.000 1.065 124 I HN 0.255 nan 8.210 nan 0.000 0.424 125 H N 0.590 119.717 119.070 0.095 0.000 2.495 125 H HA 0.014 4.570 4.556 -0.000 0.000 0.287 125 H C 2.281 177.660 175.328 0.085 0.000 1.033 125 H CA 0.912 57.018 56.048 0.097 0.000 1.307 125 H CB 0.002 29.807 29.762 0.072 0.000 1.401 125 H HN 0.361 nan 8.280 nan 0.000 0.555 126 R N -0.339 120.254 120.500 0.155 0.000 2.119 126 R HA -0.012 4.328 4.340 -0.000 0.000 0.222 126 R C 2.097 178.447 176.300 0.084 0.000 1.088 126 R CA 0.219 56.377 56.100 0.096 0.000 0.984 126 R CB 0.225 30.548 30.300 0.038 0.000 0.884 126 R HN 0.117 nan 8.270 nan 0.000 0.447 127 L N 0.348 121.620 121.223 0.081 0.000 2.072 127 L HA -0.051 4.289 4.340 -0.000 0.000 0.205 127 L C 2.077 179.092 176.870 0.242 0.000 1.079 127 L CA 1.577 56.467 54.840 0.082 0.000 0.752 127 L CB -0.864 41.262 42.059 0.112 0.000 0.906 127 L HN 0.129 nan 8.230 nan 0.000 0.436 128 S N -0.372 115.499 115.700 0.285 0.000 2.365 128 S HA -0.183 4.287 4.470 -0.000 0.000 0.225 128 S C 1.978 176.749 174.600 0.286 0.000 1.039 128 S CA 0.990 59.406 58.200 0.361 0.000 1.033 128 S CB -0.129 63.268 63.200 0.328 0.000 0.887 128 S HN 0.343 nan 8.310 nan 0.000 0.447 129 R N -0.000 120.634 120.500 0.224 0.000 2.096 129 R HA -0.140 4.200 4.340 -0.000 0.000 0.240 129 R C 2.103 178.509 176.300 0.176 0.000 1.139 129 R CA 1.725 57.930 56.100 0.174 0.000 0.952 129 R CB -1.026 29.360 30.300 0.143 0.000 0.854 129 R HN 0.566 nan 8.270 nan 0.000 0.436 130 Y N 0.421 120.744 120.300 0.037 0.000 2.084 130 Y HA -0.263 4.287 4.550 -0.000 0.000 0.279 130 Y C 2.175 178.109 175.900 0.057 0.000 1.119 130 Y CA 1.456 59.543 58.100 -0.022 0.000 1.101 130 Y CB -0.842 37.511 38.460 -0.177 0.000 0.989 130 Y HN -0.050 nan 8.280 nan 0.000 0.484 131 Y N 1.199 121.533 120.300 0.056 0.000 2.298 131 Y HA -0.217 4.333 4.550 -0.000 0.000 0.287 131 Y C 2.316 178.166 175.900 -0.083 0.000 1.164 131 Y CA 1.517 59.571 58.100 -0.077 0.000 1.229 131 Y CB -0.550 37.968 38.460 0.097 0.000 0.977 131 Y HN 0.236 nan 8.280 nan 0.000 0.538 132 K N -0.438 120.058 120.400 0.161 0.000 2.116 132 K HA -0.040 4.280 4.320 -0.000 0.000 0.203 132 K C 1.879 178.495 176.600 0.028 0.000 1.052 132 K CA 0.901 57.253 56.287 0.108 0.000 0.952 132 K CB -0.267 32.324 32.500 0.151 0.000 0.729 132 K HN 0.279 nan 8.250 nan 0.000 0.446 133 L N 1.216 122.431 121.223 -0.013 0.000 2.362 133 L HA -0.097 4.243 4.340 -0.000 0.000 0.219 133 L C 0.924 177.739 176.870 -0.093 0.000 1.134 133 L CA 0.669 55.483 54.840 -0.044 0.000 0.807 133 L CB -0.295 41.742 42.059 -0.037 0.000 0.927 133 L HN 0.199 nan 8.230 nan 0.000 0.447 134 N N 0.713 119.318 118.700 -0.159 0.000 2.320 134 N HA 0.036 4.776 4.740 -0.000 0.000 0.237 134 N C -0.150 175.315 175.510 -0.074 0.000 1.129 134 N CA -0.008 52.953 53.050 -0.149 0.000 0.854 134 N CB 0.544 38.873 38.487 -0.263 0.000 1.083 134 N HN 0.291 nan 8.380 nan 0.000 0.504 135 Q N 0.172 119.944 119.800 -0.046 0.000 2.385 135 Q HA -0.215 4.125 4.340 -0.000 0.000 0.311 135 Q C -0.196 175.779 176.000 -0.041 0.000 1.259 135 Q CA 0.855 56.640 55.803 -0.029 0.000 0.921 135 Q CB -1.057 27.666 28.738 -0.024 0.000 1.209 135 Q HN 0.329 nan 8.270 nan 0.000 0.473 136 K N 0.452 120.826 120.400 -0.044 0.000 2.699 136 K HA 0.334 4.654 4.320 -0.000 0.000 0.210 136 K C -0.805 175.716 176.600 -0.132 0.000 1.076 136 K CA -0.261 55.980 56.287 -0.078 0.000 1.109 136 K CB 0.648 33.121 32.500 -0.045 0.000 0.862 136 K HN 0.177 nan 8.250 nan 0.000 0.470 137 L N 0.315 121.481 121.223 -0.096 0.000 4.338 137 L HA 0.132 4.472 4.340 -0.000 0.000 0.261 137 L C -2.900 173.944 176.870 -0.042 0.000 1.038 137 L CA -1.005 53.752 54.840 -0.139 0.000 1.142 137 L CB 0.964 42.936 42.059 -0.144 0.000 1.928 137 L HN -0.056 nan 8.230 nan 0.000 0.545 138 P HA 0.075 nan 4.420 nan 0.000 0.261 138 P C -2.223 175.147 177.300 0.117 0.000 1.165 138 P CA -0.503 62.615 63.100 0.031 0.000 0.759 138 P CB 0.197 31.913 31.700 0.027 0.000 0.772 139 P HA -0.175 nan 4.420 nan 0.000 0.216 139 P C 1.187 178.577 177.300 0.151 0.000 1.150 139 P CA 1.998 65.168 63.100 0.117 0.000 0.843 139 P CB -0.182 31.562 31.700 0.073 0.000 0.787 140 K N -1.590 118.898 120.400 0.146 0.000 2.569 140 K HA -0.076 4.244 4.320 -0.000 0.000 0.193 140 K C 0.484 177.224 176.600 0.232 0.000 1.026 140 K CA -0.206 56.169 56.287 0.146 0.000 1.093 140 K CB -0.710 31.857 32.500 0.111 0.000 0.849 140 K HN 0.252 nan 8.250 nan 0.000 0.509 141 W N 2.434 123.761 121.300 0.046 0.000 2.210 141 W HA 0.066 4.726 4.660 -0.000 0.000 0.330 141 W C -0.979 175.588 176.519 0.081 0.000 1.334 141 W CA -0.139 57.242 57.345 0.060 0.000 1.227 141 W CB 0.567 30.066 29.460 0.065 0.000 1.178 141 W HN 0.003 nan 8.180 nan 0.000 0.560 142 K N 6.381 126.365 120.400 -0.693 0.000 2.616 142 K HA 0.039 4.359 4.320 -0.000 0.000 0.255 142 K C -1.554 174.576 176.600 -0.784 0.000 0.995 142 K CA -0.787 55.151 56.287 -0.581 0.000 0.860 142 K CB 1.663 34.021 32.500 -0.236 0.000 1.264 142 K HN 0.332 nan 8.250 nan 0.000 0.451 143 Y N 4.223 124.076 120.300 -0.745 0.000 2.383 143 Y HA 0.194 4.744 4.550 -0.000 0.000 0.344 143 Y C 0.215 175.963 175.900 -0.252 0.000 0.986 143 Y CA -0.046 57.736 58.100 -0.529 0.000 1.175 143 Y CB 0.411 38.625 38.460 -0.410 0.000 1.152 143 Y HN 0.736 nan 8.280 nan 0.000 0.511 144 N N 3.579 121.853 118.700 -0.710 0.000 2.509 144 N HA 0.391 5.131 4.740 -0.000 0.000 0.254 144 N C 0.378 175.541 175.510 -0.578 0.000 1.064 144 N CA 0.777 53.464 53.050 -0.605 0.000 0.865 144 N CB 0.592 38.901 38.487 -0.296 0.000 1.659 144 N HN 0.518 nan 8.380 nan 0.000 0.495 145 A N -0.877 121.725 122.820 -0.365 0.000 2.166 145 A HA 0.070 4.390 4.320 -0.000 0.000 0.178 145 A C 1.190 178.733 177.584 -0.069 0.000 2.314 145 A CA 0.168 52.099 52.037 -0.176 0.000 1.535 145 A CB -0.704 18.215 19.000 -0.134 0.000 1.347 145 A HN 0.063 nan 8.150 nan 0.000 0.351 146 Q N -0.370 119.379 119.800 -0.085 0.000 2.269 146 Q HA 0.006 4.346 4.340 -0.000 0.000 0.201 146 Q C 1.727 177.730 176.000 0.006 0.000 0.946 146 Q CA 1.488 57.273 55.803 -0.031 0.000 0.877 146 Q CB -0.002 28.713 28.738 -0.039 0.000 0.963 146 Q HN 0.561 nan 8.270 nan 0.000 0.472 147 T N 0.535 115.067 114.554 -0.037 0.000 2.904 147 T HA -0.056 4.294 4.350 -0.000 0.000 0.267 147 T C 1.740 176.549 174.700 0.182 0.000 1.059 147 T CA 1.105 63.207 62.100 0.003 0.000 1.137 147 T CB -0.014 68.633 68.868 -0.368 0.000 0.879 147 T HN 0.363 nan 8.240 nan 0.000 0.467 148 A N 1.296 124.233 122.820 0.195 0.000 1.855 148 A HA -0.017 4.303 4.320 -0.000 0.000 0.213 148 A C 2.535 180.187 177.584 0.113 0.000 1.195 148 A CA 1.881 54.036 52.037 0.196 0.000 0.610 148 A CB -0.860 18.319 19.000 0.298 0.000 0.837 148 A HN 0.589 nan 8.150 nan 0.000 0.444 149 S N 0.209 115.960 115.700 0.084 0.000 2.447 149 S HA 0.106 4.576 4.470 -0.000 0.000 0.233 149 S C 1.961 176.601 174.600 0.066 0.000 1.006 149 S CA 1.128 59.364 58.200 0.059 0.000 0.957 149 S CB -0.493 62.729 63.200 0.038 0.000 0.773 149 S HN 0.817 nan 8.310 nan 0.000 0.507 150 A N 2.205 125.078 122.820 0.088 0.000 1.933 150 A HA 0.163 4.483 4.320 -0.000 0.000 0.218 150 A C 2.238 179.883 177.584 0.102 0.000 1.175 150 A CA 1.309 53.406 52.037 0.099 0.000 0.628 150 A CB -0.754 18.331 19.000 0.141 0.000 0.814 150 A HN 0.564 nan 8.150 nan 0.000 0.444 151 L N -0.448 120.847 121.223 0.119 0.000 2.313 151 L HA -0.069 4.271 4.340 -0.000 0.000 0.214 151 L C 2.233 179.149 176.870 0.077 0.000 1.119 151 L CA 0.350 55.252 54.840 0.104 0.000 0.809 151 L CB -0.397 41.731 42.059 0.115 0.000 0.933 151 L HN 0.205 nan 8.230 nan 0.000 0.449 152 V N -0.488 119.464 119.914 0.063 0.000 2.515 152 V HA -0.202 3.918 4.120 -0.000 0.000 0.250 152 V C 1.520 177.642 176.094 0.046 0.000 1.058 152 V CA 1.166 63.495 62.300 0.049 0.000 1.064 152 V CB -0.619 31.229 31.823 0.041 0.000 0.675 152 V HN 0.486 nan 8.190 nan 0.000 0.461 153 Q N 0.000 119.828 119.800 0.046 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.825 55.803 0.037 0.000 1.022 153 Q CB 0.000 28.760 28.738 0.036 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481