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 2ob0_1_C DATA FIRST_RESID 4 DATA SEQUENCE SRIELGDVTP HNIKQLKRLN QVIFPVSYND KFYKDVLEVG ELAKLAYFND DATA SEQUENCE IAVGAVCCRV DHSQNQKRLY IXTLGCLAPY RRLGIGTKXL NHVLNICEKD DATA SEQUENCE GTFDNIYLHV QISNESAIDF YRKFGFEIIE TKKNYYKRIE PADAHVLQKN DATA SEQUENCE LKVPSGQNAD VQKTDN 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 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.454 174.600 -0.243 0.000 1.055 4 S CA 0.000 58.045 58.200 -0.258 0.000 1.107 4 S CB 0.000 63.148 63.200 -0.086 0.000 0.593 5 R N 1.868 122.148 120.500 -0.366 0.000 2.439 5 R HA 0.638 4.978 4.340 -0.000 0.000 0.310 5 R C -1.092 175.093 176.300 -0.191 0.000 0.955 5 R CA -0.545 55.434 56.100 -0.202 0.000 0.853 5 R CB 1.565 31.773 30.300 -0.153 0.000 1.171 5 R HN 0.511 nan 8.270 nan 0.000 0.449 6 I N 2.356 122.899 120.570 -0.044 0.000 2.354 6 I HA 0.286 4.456 4.170 -0.000 0.000 0.292 6 I C -0.071 176.078 176.117 0.053 0.000 0.989 6 I CA -0.264 61.066 61.300 0.050 0.000 1.188 6 I CB 1.535 39.611 38.000 0.127 0.000 1.342 6 I HN 0.490 nan 8.210 nan 0.000 0.457 7 E N 6.081 126.335 120.200 0.091 0.000 2.367 7 E HA 0.615 4.965 4.350 -0.000 0.000 0.273 7 E C -1.366 175.330 176.600 0.160 0.000 0.903 7 E CA -0.844 55.609 56.400 0.088 0.000 0.764 7 E CB 2.924 32.645 29.700 0.034 0.000 1.252 7 E HN 0.394 nan 8.360 nan 0.000 0.446 8 L N 1.078 122.360 121.223 0.098 0.000 2.331 8 L HA 0.784 5.124 4.340 -0.000 0.000 0.275 8 L C 0.393 177.335 176.870 0.120 0.000 1.022 8 L CA -0.709 54.181 54.840 0.084 0.000 0.812 8 L CB 1.621 43.627 42.059 -0.089 0.000 1.257 8 L HN 0.629 nan 8.230 nan 0.000 0.435 9 G N 0.148 109.076 108.800 0.214 0.000 2.680 9 G HA2 0.460 4.420 3.960 -0.000 0.000 0.290 9 G HA3 0.460 4.420 3.960 -0.000 0.000 0.290 9 G C -1.539 173.432 174.900 0.118 0.000 1.355 9 G CA -0.518 44.682 45.100 0.166 0.000 0.903 9 G HN 0.428 nan 8.290 nan 0.000 0.474 10 D N -0.352 120.096 120.400 0.080 0.000 2.362 10 D HA 0.330 4.970 4.640 -0.000 0.000 0.242 10 D C 0.364 176.715 176.300 0.086 0.000 1.132 10 D CA 0.044 54.082 54.000 0.063 0.000 0.907 10 D CB 1.893 42.722 40.800 0.048 0.000 1.195 10 D HN 0.072 nan 8.370 nan 0.000 0.429 11 V N 1.646 121.600 119.914 0.065 0.000 2.461 11 V HA 0.431 4.551 4.120 -0.000 0.000 0.275 11 V C 0.754 176.892 176.094 0.073 0.000 1.047 11 V CA -0.197 62.148 62.300 0.074 0.000 0.955 11 V CB 1.036 32.895 31.823 0.060 0.000 0.988 11 V HN 0.772 nan 8.190 nan 0.000 0.471 12 T N 2.364 116.972 114.554 0.090 0.000 2.865 12 T HA 0.498 4.848 4.350 -0.000 0.000 0.294 12 T C -2.339 172.418 174.700 0.095 0.000 1.119 12 T CA -2.046 60.107 62.100 0.088 0.000 1.007 12 T CB 2.152 71.079 68.868 0.098 0.000 1.225 12 T HN 0.285 nan 8.240 nan 0.000 0.515 13 P HA -0.110 nan 4.420 nan 0.000 0.218 13 P C 1.143 178.495 177.300 0.085 0.000 1.146 13 P CA 1.309 64.454 63.100 0.076 0.000 0.813 13 P CB -0.126 31.615 31.700 0.069 0.000 0.778 14 H N 0.210 119.296 119.070 0.027 0.000 2.389 14 H HA -0.069 4.487 4.556 -0.000 0.000 0.299 14 H C 1.194 176.539 175.328 0.029 0.000 1.081 14 H CA 1.873 57.936 56.048 0.025 0.000 1.345 14 H CB -0.108 29.668 29.762 0.024 0.000 1.393 14 H HN 0.118 nan 8.280 nan 0.000 0.520 15 N N -0.703 118.072 118.700 0.124 0.000 2.177 15 N HA -0.009 4.731 4.740 -0.000 0.000 0.218 15 N C 1.237 176.774 175.510 0.045 0.000 1.182 15 N CA 0.140 53.237 53.050 0.079 0.000 0.882 15 N CB -0.534 38.048 38.487 0.159 0.000 1.052 15 N HN 0.291 nan 8.380 nan 0.000 0.519 16 I N 0.984 121.577 120.570 0.039 0.000 2.264 16 I HA -0.248 3.922 4.170 -0.000 0.000 0.248 16 I C 1.873 177.962 176.117 -0.046 0.000 1.111 16 I CA 1.396 62.718 61.300 0.036 0.000 1.382 16 I CB -0.108 37.927 38.000 0.058 0.000 1.060 16 I HN 0.034 nan 8.210 nan 0.000 0.418 17 K N -0.514 119.843 120.400 -0.071 0.000 2.097 17 K HA -0.196 4.124 4.320 -0.000 0.000 0.205 17 K C 2.058 178.605 176.600 -0.089 0.000 1.050 17 K CA 1.544 57.764 56.287 -0.111 0.000 0.938 17 K CB -0.709 31.735 32.500 -0.094 0.000 0.718 17 K HN 0.678 nan 8.250 nan 0.000 0.442 18 Q N 0.010 119.782 119.800 -0.047 0.000 2.050 18 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 18 Q C 2.197 178.190 176.000 -0.011 0.000 0.980 18 Q CA 1.884 57.672 55.803 -0.024 0.000 0.840 18 Q CB -0.306 28.433 28.738 0.001 0.000 0.898 18 Q HN 0.323 nan 8.270 nan 0.000 0.424 19 L N 1.275 122.508 121.223 0.016 0.000 1.990 19 L HA -0.252 4.088 4.340 -0.000 0.000 0.213 19 L C 2.328 179.256 176.870 0.096 0.000 1.072 19 L CA 2.337 57.226 54.840 0.083 0.000 0.755 19 L CB -0.542 41.615 42.059 0.163 0.000 0.889 19 L HN 0.166 nan 8.230 nan 0.000 0.432 20 K N -0.834 119.522 120.400 -0.072 0.000 2.063 20 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 20 K C 2.274 178.855 176.600 -0.032 0.000 1.048 20 K CA 1.589 57.758 56.287 -0.197 0.000 0.928 20 K CB -0.154 31.984 32.500 -0.602 0.000 0.713 20 K HN 0.314 nan 8.250 nan 0.000 0.442 21 R N 0.326 120.800 120.500 -0.044 0.000 2.091 21 R HA -0.126 4.214 4.340 -0.000 0.000 0.238 21 R C 2.421 178.729 176.300 0.014 0.000 1.136 21 R CA 1.591 57.681 56.100 -0.017 0.000 0.959 21 R CB -0.411 29.872 30.300 -0.027 0.000 0.856 21 R HN 0.248 nan 8.270 nan 0.000 0.437 22 L N 0.413 121.652 121.223 0.028 0.000 2.056 22 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 22 L C 1.961 178.889 176.870 0.098 0.000 1.078 22 L CA 1.460 56.320 54.840 0.033 0.000 0.749 22 L CB -0.496 41.574 42.059 0.018 0.000 0.901 22 L HN 0.290 nan 8.230 nan 0.000 0.433 23 N N -0.892 117.935 118.700 0.211 0.000 2.166 23 N HA -0.208 4.532 4.740 -0.000 0.000 0.186 23 N C 1.810 177.504 175.510 0.305 0.000 1.019 23 N CA 0.804 54.095 53.050 0.402 0.000 0.856 23 N CB 0.050 38.803 38.487 0.443 0.000 0.993 23 N HN 0.359 nan 8.380 nan 0.000 0.426 24 Q N 0.344 120.243 119.800 0.165 0.000 2.224 24 Q HA -0.034 4.306 4.340 -0.000 0.000 0.203 24 Q C 2.133 178.155 176.000 0.038 0.000 0.970 24 Q CA 0.760 56.618 55.803 0.091 0.000 0.865 24 Q CB 0.032 28.797 28.738 0.045 0.000 0.922 24 Q HN 0.309 nan 8.270 nan 0.000 0.445 25 V N 0.388 120.309 119.914 0.013 0.000 2.446 25 V HA -0.135 3.985 4.120 -0.000 0.000 0.244 25 V C 2.113 178.147 176.094 -0.100 0.000 1.039 25 V CA 1.040 63.318 62.300 -0.038 0.000 1.045 25 V CB -0.196 31.602 31.823 -0.041 0.000 0.681 25 V HN 0.202 nan 8.190 nan 0.000 0.459 26 I N -1.629 118.839 120.570 -0.170 0.000 2.480 26 I HA 0.017 4.187 4.170 -0.000 0.000 0.251 26 I C 0.364 176.123 176.117 -0.597 0.000 1.124 26 I CA 0.878 61.903 61.300 -0.458 0.000 1.444 26 I CB 0.101 37.670 38.000 -0.719 0.000 1.098 26 I HN 0.134 nan 8.210 nan 0.000 0.428 27 F N 1.183 121.141 119.950 0.014 0.000 2.480 27 F HA 0.354 4.881 4.527 0.000 0.000 0.329 27 F C -1.511 174.264 175.800 -0.041 0.000 1.091 27 F CA -2.341 55.668 58.000 0.016 0.000 0.972 27 F CB 0.354 39.417 39.000 0.105 0.000 1.150 27 F HN -0.204 nan 8.300 nan 0.000 0.467 28 P HA 0.020 nan 4.420 nan 0.000 0.245 28 P C -0.349 176.910 177.300 -0.068 0.000 1.212 28 P CA 0.604 63.684 63.100 -0.034 0.000 0.774 28 P CB 0.152 31.785 31.700 -0.112 0.000 0.999 29 V N -3.560 116.305 119.914 -0.082 0.000 2.680 29 V HA 0.638 4.758 4.120 -0.000 0.000 0.309 29 V C -0.249 175.593 176.094 -0.419 0.000 1.052 29 V CA -0.945 61.212 62.300 -0.239 0.000 0.908 29 V CB 1.866 33.518 31.823 -0.284 0.000 1.001 29 V HN -0.182 nan 8.190 nan 0.000 0.431 30 S N 3.254 118.740 115.700 -0.356 0.000 2.499 30 S HA 0.685 5.155 4.470 -0.000 0.000 0.279 30 S C -0.865 173.474 174.600 -0.434 0.000 1.219 30 S CA -0.229 57.798 58.200 -0.288 0.000 1.062 30 S CB 0.474 63.610 63.200 -0.105 0.000 0.978 30 S HN 0.661 nan 8.310 nan 0.000 0.489 31 Y N 2.597 122.820 120.300 -0.129 0.000 2.320 31 Y HA 0.307 4.857 4.550 -0.000 0.000 0.324 31 Y C 1.022 176.921 175.900 -0.003 0.000 1.190 31 Y CA -1.108 56.849 58.100 -0.239 0.000 1.215 31 Y CB 0.701 38.610 38.460 -0.918 0.000 1.221 31 Y HN 0.651 nan 8.280 nan 0.000 0.486 32 N N 0.252 119.061 118.700 0.180 0.000 2.317 32 N HA -0.012 4.728 4.740 -0.000 0.000 0.245 32 N C 0.066 175.747 175.510 0.284 0.000 1.294 32 N CA -0.185 52.978 53.050 0.188 0.000 0.924 32 N CB 0.439 39.004 38.487 0.129 0.000 1.186 32 N HN 0.527 nan 8.380 nan 0.000 0.495 33 D N -0.647 119.899 120.400 0.242 0.000 2.218 33 D HA -0.143 4.497 4.640 -0.000 0.000 0.204 33 D C 1.383 177.826 176.300 0.239 0.000 0.976 33 D CA 1.140 55.308 54.000 0.280 0.000 0.853 33 D CB -0.076 40.829 40.800 0.175 0.000 0.939 33 D HN 0.706 nan 8.370 nan 0.000 0.481 34 K N -0.248 120.254 120.400 0.169 0.000 2.147 34 K HA -0.144 4.176 4.320 -0.000 0.000 0.205 34 K C 2.018 178.670 176.600 0.086 0.000 1.049 34 K CA 0.489 56.844 56.287 0.113 0.000 0.936 34 K CB -0.233 32.320 32.500 0.088 0.000 0.722 34 K HN 0.081 nan 8.250 nan 0.000 0.446 35 F N 0.587 120.492 119.950 -0.075 0.000 2.091 35 F HA -0.295 4.232 4.527 0.000 0.000 0.299 35 F C 1.487 177.077 175.800 -0.351 0.000 1.103 35 F CA 1.697 59.531 58.000 -0.277 0.000 1.228 35 F CB -0.249 38.485 39.000 -0.443 0.000 0.984 35 F HN 0.044 nan 8.300 nan 0.000 0.477 36 Y N 0.483 120.935 120.300 0.253 0.000 2.263 36 Y HA -0.117 4.433 4.550 -0.000 0.000 0.292 36 Y C 2.524 178.433 175.900 0.015 0.000 1.130 36 Y CA 1.545 59.723 58.100 0.130 0.000 1.179 36 Y CB -0.977 37.598 38.460 0.192 0.000 0.998 36 Y HN 0.045 nan 8.280 nan 0.000 0.532 37 K N 0.511 120.998 120.400 0.145 0.000 2.044 37 K HA -0.242 4.078 4.320 -0.000 0.000 0.210 37 K C 1.234 177.831 176.600 -0.005 0.000 1.049 37 K CA 2.290 58.618 56.287 0.068 0.000 0.927 37 K CB -0.216 32.322 32.500 0.064 0.000 0.713 37 K HN 0.209 nan 8.250 nan 0.000 0.443 38 D N 0.241 120.597 120.400 -0.073 0.000 2.183 38 D HA -0.124 4.516 4.640 -0.000 0.000 0.203 38 D C 1.889 178.087 176.300 -0.170 0.000 0.969 38 D CA 1.318 55.248 54.000 -0.117 0.000 0.842 38 D CB -0.134 40.582 40.800 -0.140 0.000 0.957 38 D HN 0.295 nan 8.370 nan 0.000 0.484 39 V N -0.711 119.042 119.914 -0.269 0.000 2.626 39 V HA -0.123 3.997 4.120 -0.000 0.000 0.252 39 V C 2.129 178.170 176.094 -0.089 0.000 1.067 39 V CA 1.090 63.246 62.300 -0.240 0.000 1.081 39 V CB -0.918 30.712 31.823 -0.322 0.000 0.686 39 V HN 0.123 nan 8.190 nan 0.000 0.468 40 L N -0.052 121.150 121.223 -0.036 0.000 2.456 40 L HA 0.051 4.391 4.340 -0.000 0.000 0.224 40 L C 2.259 179.129 176.870 0.001 0.000 1.148 40 L CA 1.067 55.910 54.840 0.006 0.000 0.825 40 L CB -0.318 41.761 42.059 0.033 0.000 0.937 40 L HN 0.416 nan 8.230 nan 0.000 0.450 41 E N -1.333 118.857 120.200 -0.017 0.000 2.562 41 E HA 0.065 4.415 4.350 -0.000 0.000 0.214 41 E C 1.294 177.888 176.600 -0.008 0.000 0.979 41 E CA 0.219 56.614 56.400 -0.007 0.000 1.002 41 E CB 1.050 30.746 29.700 -0.006 0.000 1.048 41 E HN 0.109 nan 8.360 nan 0.000 0.488 42 V N 0.095 119.995 119.914 -0.023 0.000 3.647 42 V HA 0.200 4.320 4.120 -0.000 0.000 0.279 42 V C 1.006 177.106 176.094 0.010 0.000 1.314 42 V CA 1.009 63.299 62.300 -0.016 0.000 1.125 42 V CB -0.418 31.371 31.823 -0.056 0.000 0.907 42 V HN 0.403 nan 8.190 nan 0.000 0.434 43 G N 0.910 109.720 108.800 0.017 0.000 2.574 43 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.286 43 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.286 43 G C 0.632 175.566 174.900 0.056 0.000 1.212 43 G CA 0.433 45.555 45.100 0.037 0.000 0.979 43 G HN 0.355 nan 8.290 nan 0.000 0.557 44 E N 0.549 120.800 120.200 0.085 0.000 2.401 44 E HA -0.004 4.346 4.350 -0.000 0.000 0.199 44 E C 2.557 179.281 176.600 0.205 0.000 1.023 44 E CA 0.669 57.168 56.400 0.165 0.000 0.859 44 E CB -0.091 29.709 29.700 0.166 0.000 0.780 44 E HN 0.516 nan 8.360 nan 0.000 0.523 45 L N 0.185 121.463 121.223 0.092 0.000 2.610 45 L HA 0.041 4.381 4.340 -0.000 0.000 0.232 45 L C 0.835 177.714 176.870 0.015 0.000 1.149 45 L CA -0.020 54.850 54.840 0.050 0.000 0.872 45 L CB -0.060 42.000 42.059 0.002 0.000 0.992 45 L HN -0.099 nan 8.230 nan 0.000 0.447 46 A N 0.099 122.929 122.820 0.017 0.000 2.374 46 A HA 0.751 5.071 4.320 -0.000 0.000 0.305 46 A C -0.719 176.859 177.584 -0.010 0.000 1.053 46 A CA -0.619 51.407 52.037 -0.019 0.000 0.726 46 A CB 1.524 20.489 19.000 -0.057 0.000 1.229 46 A HN -0.109 nan 8.150 nan 0.000 0.431 47 K N 1.608 121.986 120.400 -0.036 0.000 2.508 47 K HA 0.559 4.879 4.320 -0.000 0.000 0.260 47 K C -1.370 175.203 176.600 -0.046 0.000 0.949 47 K CA -0.482 55.769 56.287 -0.061 0.000 0.834 47 K CB 2.021 34.407 32.500 -0.189 0.000 1.365 47 K HN 0.634 nan 8.250 nan 0.000 0.437 48 L N 1.338 122.541 121.223 -0.033 0.000 2.334 48 L HA 0.560 4.900 4.340 -0.000 0.000 0.277 48 L C 0.173 176.914 176.870 -0.214 0.000 1.075 48 L CA -0.743 54.005 54.840 -0.154 0.000 0.804 48 L CB 1.537 43.462 42.059 -0.223 0.000 1.174 48 L HN 0.694 nan 8.230 nan 0.000 0.438 49 A N 3.039 125.674 122.820 -0.309 0.000 2.317 49 A HA 0.709 5.029 4.320 -0.000 0.000 0.327 49 A C -1.458 175.883 177.584 -0.405 0.000 1.178 49 A CA -0.300 51.612 52.037 -0.209 0.000 0.817 49 A CB 0.464 19.399 19.000 -0.109 0.000 1.189 49 A HN 0.562 nan 8.150 nan 0.000 0.489 50 Y N 0.298 120.585 120.300 -0.021 0.000 2.429 50 Y HA 0.559 5.109 4.550 -0.000 0.000 0.342 50 Y C -0.650 175.263 175.900 0.022 0.000 1.004 50 Y CA -0.566 57.521 58.100 -0.022 0.000 1.075 50 Y CB 2.116 40.556 38.460 -0.034 0.000 1.214 50 Y HN 0.651 nan 8.280 nan 0.000 0.455 51 F N 4.334 124.274 119.950 -0.016 0.000 2.460 51 F HA 0.414 4.941 4.527 -0.000 0.000 0.341 51 F C -0.102 175.703 175.800 0.008 0.000 1.130 51 F CA -1.071 56.911 58.000 -0.031 0.000 0.962 51 F CB 0.692 39.607 39.000 -0.142 0.000 1.171 51 F HN 0.621 nan 8.300 nan 0.000 0.436 52 N N 5.191 123.605 118.700 -0.476 0.000 2.714 52 N HA -0.266 4.474 4.740 -0.000 0.000 0.252 52 N C -0.349 175.124 175.510 -0.063 0.000 1.014 52 N CA 1.611 54.491 53.050 -0.283 0.000 0.735 52 N CB -0.970 37.334 38.487 -0.305 0.000 0.924 52 N HN 0.860 nan 8.380 nan 0.000 0.540 53 D N -3.083 117.313 120.400 -0.007 0.000 2.911 53 D HA -0.213 4.427 4.640 -0.000 0.000 0.199 53 D C -0.035 176.366 176.300 0.169 0.000 1.041 53 D CA 0.982 54.997 54.000 0.024 0.000 1.013 53 D CB -1.299 39.478 40.800 -0.039 0.000 1.093 53 D HN 0.545 nan 8.370 nan 0.000 0.431 54 I N 1.039 121.721 120.570 0.186 0.000 2.359 54 I HA 0.434 4.604 4.170 -0.000 0.000 0.294 54 I C 0.858 177.022 176.117 0.078 0.000 0.987 54 I CA -0.636 60.744 61.300 0.135 0.000 1.225 54 I CB 1.625 39.654 38.000 0.047 0.000 1.366 54 I HN 0.000 nan 8.210 nan 0.000 0.466 55 A N 5.965 128.780 122.820 -0.009 0.000 2.396 55 A HA 0.418 4.738 4.320 -0.000 0.000 0.279 55 A C 0.721 178.127 177.584 -0.298 0.000 1.165 55 A CA -0.172 51.641 52.037 -0.374 0.000 0.824 55 A CB 0.135 18.932 19.000 -0.339 0.000 1.100 55 A HN 0.806 nan 8.150 nan 0.000 0.516 56 V N 0.363 120.066 119.914 -0.352 0.000 3.382 56 V HA 0.659 4.779 4.120 -0.000 0.000 0.296 56 V C 0.489 176.454 176.094 -0.214 0.000 1.529 56 V CA 0.572 62.677 62.300 -0.325 0.000 1.048 56 V CB -0.286 31.172 31.823 -0.608 0.000 0.878 56 V HN 1.411 nan 8.190 nan 0.000 0.442 57 G N -0.752 107.923 108.800 -0.208 0.000 2.550 57 G HA2 0.892 4.852 3.960 -0.000 0.000 0.293 57 G HA3 0.892 4.852 3.960 -0.000 0.000 0.293 57 G C -1.440 173.401 174.900 -0.099 0.000 1.402 57 G CA -0.076 44.951 45.100 -0.122 0.000 0.784 57 G HN 1.298 nan 8.290 nan 0.000 0.482 58 A N -1.521 121.295 122.820 -0.006 0.000 2.605 58 A HA 0.845 5.165 4.320 -0.000 0.000 0.294 58 A C -1.713 175.903 177.584 0.054 0.000 1.062 58 A CA -0.178 51.867 52.037 0.013 0.000 0.682 58 A CB 1.701 20.735 19.000 0.057 0.000 1.278 58 A HN 2.129 nan 8.150 nan 0.000 0.410 59 V N 0.554 120.476 119.914 0.014 0.000 2.588 59 V HA 0.677 4.797 4.120 -0.000 0.000 0.304 59 V C -1.135 174.942 176.094 -0.028 0.000 1.042 59 V CA -0.389 61.914 62.300 0.004 0.000 0.877 59 V CB 1.005 32.832 31.823 0.007 0.000 0.996 59 V HN 1.254 nan 8.190 nan 0.000 0.425 60 C N 6.194 125.448 119.300 -0.076 0.000 2.431 60 C HA 0.781 5.241 4.460 -0.000 0.000 0.321 60 C C 0.046 174.915 174.990 -0.203 0.000 1.202 60 C CA -0.872 58.060 59.018 -0.143 0.000 1.398 60 C CB 0.244 27.877 27.740 -0.179 0.000 2.047 60 C HN 1.012 nan 8.230 nan 0.000 0.465 61 C N 1.980 121.171 119.300 -0.183 0.000 2.719 61 C HA 0.826 5.286 4.460 -0.000 0.000 0.327 61 C C -0.031 174.875 174.990 -0.142 0.000 1.238 61 C CA -0.839 58.068 59.018 -0.186 0.000 1.727 61 C CB 1.599 29.254 27.740 -0.141 0.000 2.256 61 C HN 0.919 nan 8.230 nan 0.000 0.489 62 R N 0.194 120.650 120.500 -0.073 0.000 2.725 62 R HA 0.649 4.989 4.340 -0.000 0.000 0.277 62 R C -1.582 174.775 176.300 0.096 0.000 0.987 62 R CA -0.511 55.602 56.100 0.022 0.000 0.901 62 R CB 1.991 32.352 30.300 0.102 0.000 1.207 62 R HN 0.547 nan 8.270 nan 0.000 0.463 63 V N 2.099 122.097 119.914 0.140 0.000 2.530 63 V HA 0.094 4.214 4.120 -0.000 0.000 0.282 63 V C -0.270 175.934 176.094 0.182 0.000 1.048 63 V CA 0.072 62.500 62.300 0.213 0.000 0.997 63 V CB 1.217 33.189 31.823 0.248 0.000 0.987 63 V HN 0.679 nan 8.190 nan 0.000 0.477 64 D N 2.467 122.961 120.400 0.156 0.000 2.492 64 D HA 0.370 5.010 4.640 -0.000 0.000 0.248 64 D C -0.717 175.591 176.300 0.014 0.000 1.101 64 D CA -0.513 53.576 54.000 0.147 0.000 0.840 64 D CB 0.839 41.768 40.800 0.216 0.000 1.209 64 D HN 0.634 nan 8.370 nan 0.000 0.524 65 H N 1.663 120.787 119.070 0.091 0.000 2.685 65 H HA 0.536 5.092 4.556 -0.000 0.000 0.286 65 H C -0.334 175.015 175.328 0.035 0.000 1.102 65 H CA -0.270 55.811 56.048 0.055 0.000 1.254 65 H CB 0.730 30.509 29.762 0.029 0.000 1.397 65 H HN 0.313 nan 8.280 nan 0.000 0.473 66 S N 1.817 117.566 115.700 0.082 0.000 2.607 66 S HA 0.240 4.710 4.470 -0.000 0.000 0.273 66 S C -0.345 174.252 174.600 -0.005 0.000 1.148 66 S CA -1.104 57.117 58.200 0.034 0.000 0.833 66 S CB 1.920 65.122 63.200 0.004 0.000 1.130 66 S HN 0.843 nan 8.310 nan 0.000 0.470 67 Q N 0.866 120.656 119.800 -0.016 0.000 2.411 67 Q HA -0.323 4.017 4.340 -0.000 0.000 0.305 67 Q C 0.138 176.129 176.000 -0.014 0.000 1.273 67 Q CA 1.198 56.984 55.803 -0.027 0.000 0.895 67 Q CB -2.657 26.045 28.738 -0.059 0.000 1.198 67 Q HN 1.190 nan 8.270 nan 0.000 0.470 68 N N -0.685 118.020 118.700 0.009 0.000 2.741 68 N HA -0.197 4.543 4.740 -0.000 0.000 0.251 68 N C -1.047 174.473 175.510 0.017 0.000 1.112 68 N CA 2.034 55.095 53.050 0.018 0.000 0.750 68 N CB -0.459 38.031 38.487 0.005 0.000 1.119 68 N HN 0.833 nan 8.380 nan 0.000 0.561 69 Q N -0.297 119.510 119.800 0.012 0.000 2.458 69 Q HA 0.402 4.742 4.340 -0.000 0.000 0.282 69 Q C -0.567 175.413 176.000 -0.034 0.000 1.106 69 Q CA -0.891 54.908 55.803 -0.006 0.000 0.814 69 Q CB 1.932 30.656 28.738 -0.023 0.000 1.425 69 Q HN 0.181 nan 8.270 nan 0.000 0.437 70 K N 1.679 122.030 120.400 -0.082 0.000 2.263 70 K HA 0.410 4.730 4.320 -0.000 0.000 0.272 70 K C -1.026 175.582 176.600 0.014 0.000 1.033 70 K CA -0.208 55.933 56.287 -0.244 0.000 0.884 70 K CB 0.642 32.951 32.500 -0.319 0.000 1.107 70 K HN 0.455 nan 8.250 nan 0.000 0.460 71 R N 3.033 123.592 120.500 0.099 0.000 2.807 71 R HA 0.413 4.753 4.340 -0.000 0.000 0.276 71 R C -1.300 175.214 176.300 0.355 0.000 0.979 71 R CA -1.202 55.074 56.100 0.293 0.000 0.928 71 R CB 1.322 31.783 30.300 0.268 0.000 1.191 71 R HN 0.355 nan 8.270 nan 0.000 0.471 72 L N 2.419 123.738 121.223 0.160 0.000 2.264 72 L HA 0.321 4.661 4.340 -0.000 0.000 0.289 72 L C -1.367 175.499 176.870 -0.007 0.000 1.044 72 L CA -0.463 54.319 54.840 -0.096 0.000 0.807 72 L CB 0.568 42.302 42.059 -0.542 0.000 1.192 72 L HN 0.523 nan 8.230 nan 0.000 0.425 73 Y N 6.035 126.212 120.300 -0.204 0.000 2.335 73 Y HA 0.558 5.108 4.550 -0.000 0.000 0.339 73 Y C -0.137 175.569 175.900 -0.323 0.000 0.987 73 Y CA -1.026 56.785 58.100 -0.482 0.000 1.140 73 Y CB 0.590 38.791 38.460 -0.432 0.000 1.173 73 Y HN 0.579 nan 8.280 nan 0.000 0.486 77 L N 2.071 123.347 121.223 0.088 0.000 2.476 77 L HA 0.826 5.166 4.340 -0.000 0.000 0.269 77 L C -0.301 176.762 176.870 0.321 0.000 0.965 77 L CA 0.027 54.978 54.840 0.186 0.000 0.845 77 L CB 1.268 43.404 42.059 0.128 0.000 1.259 77 L HN 1.415 nan 8.230 nan 0.000 0.403 78 G N 2.549 111.485 108.800 0.227 0.000 2.466 78 G HA2 0.527 4.487 3.960 -0.000 0.000 0.291 78 G HA3 0.527 4.487 3.960 -0.000 0.000 0.291 78 G C -1.655 173.193 174.900 -0.087 0.000 1.460 78 G CA -0.081 45.023 45.100 0.007 0.000 0.791 78 G HN 0.980 nan 8.290 nan 0.000 0.505 79 C N -0.562 118.637 119.300 -0.168 0.000 3.171 79 C HA 0.862 5.322 4.460 -0.000 0.000 0.308 79 C C 0.237 175.146 174.990 -0.134 0.000 1.334 79 C CA -1.213 57.724 59.018 -0.135 0.000 1.473 79 C CB 0.437 28.115 27.740 -0.102 0.000 1.866 79 C HN 0.938 nan 8.230 nan 0.000 0.465 80 L N 2.291 123.473 121.223 -0.068 0.000 2.525 80 L HA 0.297 4.637 4.340 -0.000 0.000 0.278 80 L C 1.877 178.741 176.870 -0.010 0.000 1.218 80 L CA 0.532 55.360 54.840 -0.019 0.000 0.878 80 L CB 0.258 42.370 42.059 0.089 0.000 1.127 80 L HN 1.045 nan 8.230 nan 0.000 0.492 81 A N 5.249 128.027 122.820 -0.071 0.000 1.903 81 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 81 A C -0.229 177.271 177.584 -0.141 0.000 1.191 81 A CA 1.735 53.710 52.037 -0.105 0.000 0.638 81 A CB -1.705 17.232 19.000 -0.105 0.000 0.823 81 A HN 0.795 nan 8.150 nan 0.000 0.451 82 P HA -0.073 nan 4.420 nan 0.000 0.230 82 P C 0.086 177.006 177.300 -0.633 0.000 1.158 82 P CA 0.948 63.803 63.100 -0.408 0.000 0.769 82 P CB -0.164 31.226 31.700 -0.515 0.000 0.807 83 Y N -1.255 118.911 120.300 -0.224 0.000 2.584 83 Y HA 0.262 4.812 4.550 0.000 0.000 0.254 83 Y C 1.250 177.014 175.900 -0.227 0.000 1.177 83 Y CA -0.505 57.412 58.100 -0.304 0.000 1.216 83 Y CB 0.021 38.285 38.460 -0.327 0.000 1.172 83 Y HN -0.221 nan 8.280 nan 0.000 0.529 84 R N 0.675 121.116 120.500 -0.098 0.000 2.637 84 R HA 0.243 4.583 4.340 -0.000 0.000 0.269 84 R C 0.384 176.631 176.300 -0.089 0.000 1.089 84 R CA -0.511 55.528 56.100 -0.102 0.000 1.177 84 R CB 0.328 30.555 30.300 -0.121 0.000 1.091 84 R HN 0.110 nan 8.270 nan 0.000 0.540 85 R N 0.763 121.221 120.500 -0.069 0.000 3.531 85 R HA -0.184 4.156 4.340 -0.000 0.000 0.280 85 R C -0.099 176.200 176.300 -0.001 0.000 1.130 85 R CA 0.616 56.701 56.100 -0.026 0.000 0.757 85 R CB -2.179 28.105 30.300 -0.026 0.000 1.218 85 R HN 0.646 nan 8.270 nan 0.000 0.454 86 L N -1.312 119.918 121.223 0.011 0.000 2.858 86 L HA 0.251 4.591 4.340 -0.000 0.000 0.251 86 L C 1.376 178.308 176.870 0.103 0.000 1.149 86 L CA 0.609 55.487 54.840 0.063 0.000 0.955 86 L CB 0.764 42.865 42.059 0.070 0.000 1.289 86 L HN 0.490 nan 8.230 nan 0.000 0.542 87 G N 0.401 109.253 108.800 0.086 0.000 2.141 87 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.231 87 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.231 87 G C 0.772 175.737 174.900 0.108 0.000 0.984 87 G CA 0.413 45.585 45.100 0.119 0.000 0.660 87 G HN 0.291 nan 8.290 nan 0.000 0.525 88 I N 0.863 121.470 120.570 0.062 0.000 2.202 88 I HA 0.001 4.171 4.170 -0.000 0.000 0.242 88 I C 2.979 179.089 176.117 -0.011 0.000 1.091 88 I CA 1.664 62.986 61.300 0.037 0.000 1.368 88 I CB -0.510 37.501 38.000 0.018 0.000 1.058 88 I HN 0.249 nan 8.210 nan 0.000 0.410 89 G N 0.231 108.962 108.800 -0.115 0.000 2.418 89 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 89 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 89 G C 1.666 176.606 174.900 0.066 0.000 1.158 89 G CA 1.414 46.362 45.100 -0.253 0.000 0.771 89 G HN 0.270 nan 8.290 nan 0.000 0.545 90 T N 0.239 114.939 114.554 0.242 0.000 2.708 90 T HA -0.025 4.325 4.350 -0.000 0.000 0.266 90 T C 1.530 176.373 174.700 0.239 0.000 1.037 90 T CA 1.201 63.535 62.100 0.389 0.000 1.146 90 T CB -0.057 69.086 68.868 0.458 0.000 0.865 90 T HN 0.367 nan 8.240 nan 0.000 0.435 94 N N 0.095 118.876 118.700 0.136 0.000 2.149 94 N HA -0.221 4.519 4.740 -0.000 0.000 0.188 94 N C 1.612 177.207 175.510 0.142 0.000 1.019 94 N CA 1.872 55.031 53.050 0.182 0.000 0.857 94 N CB -0.367 38.249 38.487 0.214 0.000 0.997 94 N HN 0.691 nan 8.380 nan 0.000 0.426 95 H N 0.543 119.651 119.070 0.063 0.000 2.319 95 H HA -0.023 4.532 4.556 -0.000 0.000 0.299 95 H C 1.871 177.214 175.328 0.026 0.000 1.092 95 H CA 1.836 57.910 56.048 0.044 0.000 1.302 95 H CB -0.160 29.624 29.762 0.038 0.000 1.373 95 H HN -0.064 nan 8.280 nan 0.000 0.497 96 V N 0.531 120.473 119.914 0.046 0.000 2.358 96 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 96 V C 2.662 178.710 176.094 -0.077 0.000 1.047 96 V CA 1.713 63.987 62.300 -0.042 0.000 1.035 96 V CB -0.555 31.278 31.823 0.017 0.000 0.658 96 V HN 0.409 nan 8.190 nan 0.000 0.452 97 L N 0.479 121.701 121.223 -0.003 0.000 2.083 97 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 97 L C 2.499 179.359 176.870 -0.017 0.000 1.083 97 L CA 1.943 56.787 54.840 0.007 0.000 0.752 97 L CB -0.781 41.328 42.059 0.084 0.000 0.899 97 L HN 0.487 nan 8.230 nan 0.000 0.433 98 N N 1.004 119.685 118.700 -0.031 0.000 2.188 98 N HA -0.171 4.569 4.740 -0.000 0.000 0.184 98 N C 1.996 177.467 175.510 -0.066 0.000 1.018 98 N CA 1.122 54.150 53.050 -0.038 0.000 0.858 98 N CB 0.068 38.531 38.487 -0.041 0.000 0.989 98 N HN 0.295 nan 8.380 nan 0.000 0.426 99 I N 0.955 121.442 120.570 -0.139 0.000 2.208 99 I HA -0.331 3.839 4.170 -0.000 0.000 0.245 99 I C 2.491 178.606 176.117 -0.003 0.000 1.097 99 I CA 0.965 62.204 61.300 -0.101 0.000 1.363 99 I CB -0.380 37.524 38.000 -0.159 0.000 1.051 99 I HN 0.296 nan 8.210 nan 0.000 0.413 100 C N 0.223 119.495 119.300 -0.046 0.000 2.429 100 C HA -0.156 4.304 4.460 -0.000 0.000 0.277 100 C C 2.803 177.866 174.990 0.122 0.000 1.262 100 C CA 0.777 59.819 59.018 0.039 0.000 1.733 100 C CB -0.980 26.680 27.740 -0.133 0.000 2.010 100 C HN 0.524 nan 8.230 nan 0.000 0.483 101 E N 1.007 121.237 120.200 0.051 0.000 2.077 101 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 101 E C 1.905 178.537 176.600 0.053 0.000 0.989 101 E CA 1.081 57.511 56.400 0.050 0.000 0.800 101 E CB -0.046 29.671 29.700 0.028 0.000 0.746 101 E HN 0.481 nan 8.360 nan 0.000 0.452 102 K N 0.943 121.370 120.400 0.044 0.000 2.148 102 K HA -0.121 4.199 4.320 -0.000 0.000 0.204 102 K C 1.840 178.472 176.600 0.053 0.000 1.050 102 K CA 1.009 57.319 56.287 0.038 0.000 0.942 102 K CB -0.310 32.204 32.500 0.023 0.000 0.724 102 K HN 0.309 nan 8.250 nan 0.000 0.446 103 D N -0.042 120.413 120.400 0.093 0.000 2.110 103 D HA -0.114 4.526 4.640 -0.000 0.000 0.202 103 D C 1.186 177.519 176.300 0.056 0.000 0.975 103 D CA 1.756 55.812 54.000 0.094 0.000 0.839 103 D CB 0.235 41.160 40.800 0.207 0.000 0.996 103 D HN 0.290 nan 8.370 nan 0.000 0.464 104 G N -0.154 108.704 108.800 0.098 0.000 2.179 104 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.260 104 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.260 104 G C 1.017 175.922 174.900 0.008 0.000 0.977 104 G CA 1.423 46.556 45.100 0.056 0.000 0.641 104 G HN 0.587 nan 8.290 nan 0.000 0.533 105 T N -2.402 112.107 114.554 -0.076 0.000 3.054 105 T HA 0.569 4.919 4.350 -0.000 0.000 0.255 105 T C 0.623 175.151 174.700 -0.286 0.000 1.035 105 T CA -0.255 61.722 62.100 -0.205 0.000 0.941 105 T CB 0.090 68.783 68.868 -0.291 0.000 1.026 105 T HN 0.217 nan 8.240 nan 0.000 0.533 106 F N 2.553 122.493 119.950 -0.016 0.000 2.396 106 F HA 0.407 4.934 4.527 0.000 0.000 0.343 106 F C 1.219 177.003 175.800 -0.026 0.000 1.104 106 F CA -1.019 56.965 58.000 -0.025 0.000 1.161 106 F CB 0.958 39.948 39.000 -0.017 0.000 1.146 106 F HN -0.017 nan 8.300 nan 0.000 0.522 107 D N 1.173 121.660 120.400 0.145 0.000 2.183 107 D HA -0.025 4.615 4.640 -0.000 0.000 0.205 107 D C 0.062 176.401 176.300 0.065 0.000 0.962 107 D CA 1.141 55.183 54.000 0.069 0.000 0.849 107 D CB 0.033 40.847 40.800 0.025 0.000 0.978 107 D HN 0.658 nan 8.370 nan 0.000 0.488 108 N N -0.833 117.928 118.700 0.102 0.000 3.046 108 N HA 0.302 5.042 4.740 -0.000 0.000 0.243 108 N C -1.643 173.915 175.510 0.079 0.000 1.452 108 N CA -0.796 52.281 53.050 0.045 0.000 0.882 108 N CB 1.714 40.201 38.487 0.000 0.000 1.425 108 N HN -0.080 nan 8.380 nan 0.000 0.517 109 I N 0.419 121.002 120.570 0.022 0.000 2.509 109 I HA 0.710 4.880 4.170 -0.000 0.000 0.293 109 I C -1.633 174.635 176.117 0.251 0.000 1.020 109 I CA -0.810 60.539 61.300 0.082 0.000 1.088 109 I CB 1.155 39.149 38.000 -0.009 0.000 1.267 109 I HN 0.799 nan 8.210 nan 0.000 0.430 110 Y N 6.565 126.933 120.300 0.114 0.000 2.670 110 Y HA 0.799 5.349 4.550 -0.000 0.000 0.334 110 Y C -1.839 174.094 175.900 0.055 0.000 1.185 110 Y CA -1.105 57.065 58.100 0.117 0.000 1.053 110 Y CB 1.213 39.690 38.460 0.028 0.000 1.298 110 Y HN 0.656 nan 8.280 nan 0.000 0.459 111 L N -0.815 120.327 121.223 -0.135 0.000 2.765 111 L HA 0.679 5.019 4.340 -0.000 0.000 0.263 111 L C -1.806 174.891 176.870 -0.288 0.000 1.068 111 L CA -1.144 53.499 54.840 -0.330 0.000 0.903 111 L CB 2.407 44.192 42.059 -0.457 0.000 1.512 111 L HN 0.791 nan 8.230 nan 0.000 0.404 112 H N 0.347 119.422 119.070 0.007 0.000 2.457 112 H HA 0.716 5.272 4.556 -0.000 0.000 0.335 112 H C -1.077 174.253 175.328 0.003 0.000 1.115 112 H CA -0.611 55.397 56.048 -0.068 0.000 1.219 112 H CB 2.609 32.168 29.762 -0.338 0.000 1.471 112 H HN 0.435 nan 8.280 nan 0.000 0.491 113 V N 3.311 123.317 119.914 0.154 0.000 2.483 113 V HA 0.069 4.189 4.120 -0.000 0.000 0.297 113 V C 0.271 176.500 176.094 0.226 0.000 1.027 113 V CA -0.877 61.542 62.300 0.199 0.000 0.855 113 V CB 1.999 33.926 31.823 0.175 0.000 0.995 113 V HN 0.727 nan 8.190 nan 0.000 0.424 114 Q N 3.049 123.019 119.800 0.283 0.000 2.304 114 Q HA 0.049 4.389 4.340 -0.000 0.000 0.301 114 Q C 1.357 177.409 176.000 0.086 0.000 1.063 114 Q CA 0.204 56.147 55.803 0.234 0.000 0.947 114 Q CB 0.731 29.490 28.738 0.035 0.000 1.201 114 Q HN 0.864 nan 8.270 nan 0.000 0.389 115 I N 0.541 121.096 120.570 -0.026 0.000 2.700 115 I HA -0.185 3.985 4.170 -0.000 0.000 0.261 115 I C 1.473 177.616 176.117 0.044 0.000 1.219 115 I CA 1.446 62.664 61.300 -0.136 0.000 1.463 115 I CB -0.262 37.564 38.000 -0.290 0.000 1.092 115 I HN 0.516 nan 8.210 nan 0.000 0.452 116 S N 0.195 115.919 115.700 0.040 0.000 2.527 116 S HA 0.008 4.478 4.470 -0.000 0.000 0.222 116 S C 1.142 175.777 174.600 0.058 0.000 0.985 116 S CA -0.025 58.201 58.200 0.044 0.000 0.921 116 S CB -0.665 62.544 63.200 0.015 0.000 0.772 116 S HN 0.510 nan 8.310 nan 0.000 0.529 117 N N 2.666 121.415 118.700 0.082 0.000 2.968 117 N HA 0.093 4.833 4.740 -0.000 0.000 0.271 117 N C 0.747 176.325 175.510 0.114 0.000 1.174 117 N CA -0.041 53.061 53.050 0.087 0.000 1.096 117 N CB 0.190 38.741 38.487 0.107 0.000 1.403 117 N HN 0.379 nan 8.380 nan 0.000 0.522 118 E N 0.077 120.331 120.200 0.090 0.000 2.110 118 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 118 E C 1.638 178.296 176.600 0.097 0.000 0.988 118 E CA 1.091 57.547 56.400 0.094 0.000 0.804 118 E CB -0.319 29.422 29.700 0.067 0.000 0.745 118 E HN 0.636 nan 8.360 nan 0.000 0.458 119 S N 1.180 116.925 115.700 0.075 0.000 2.383 119 S HA 0.024 4.494 4.470 -0.000 0.000 0.227 119 S C 2.267 176.937 174.600 0.116 0.000 1.026 119 S CA 0.956 59.198 58.200 0.070 0.000 0.981 119 S CB -0.157 63.054 63.200 0.019 0.000 0.818 119 S HN 0.283 nan 8.310 nan 0.000 0.472 120 A N 1.867 124.772 122.820 0.142 0.000 1.897 120 A HA 0.193 4.513 4.320 -0.000 0.000 0.215 120 A C 2.200 179.995 177.584 0.353 0.000 1.181 120 A CA 1.170 53.360 52.037 0.255 0.000 0.620 120 A CB -0.777 18.393 19.000 0.283 0.000 0.821 120 A HN 0.562 nan 8.150 nan 0.000 0.443 121 I N 0.089 120.814 120.570 0.259 0.000 2.163 121 I HA -0.268 3.902 4.170 -0.000 0.000 0.243 121 I C 1.919 178.156 176.117 0.200 0.000 1.085 121 I CA 1.586 63.024 61.300 0.230 0.000 1.347 121 I CB -0.495 37.609 38.000 0.174 0.000 1.044 121 I HN 0.233 nan 8.210 nan 0.000 0.408 122 D N 0.601 121.100 120.400 0.166 0.000 2.123 122 D HA -0.236 4.404 4.640 -0.000 0.000 0.196 122 D C 1.900 178.293 176.300 0.156 0.000 0.992 122 D CA 1.363 55.445 54.000 0.138 0.000 0.833 122 D CB -0.438 40.431 40.800 0.116 0.000 0.954 122 D HN 0.282 nan 8.370 nan 0.000 0.455 123 F N 0.345 120.302 119.950 0.011 0.000 2.075 123 F HA -0.245 4.282 4.527 -0.000 0.000 0.297 123 F C 2.072 177.821 175.800 -0.086 0.000 1.113 123 F CA 1.379 59.333 58.000 -0.076 0.000 1.218 123 F CB -0.576 38.265 39.000 -0.265 0.000 0.984 123 F HN -0.058 nan 8.300 nan 0.000 0.472 124 Y N 0.369 120.616 120.300 -0.089 0.000 2.263 124 Y HA -0.031 4.519 4.550 -0.000 0.000 0.292 124 Y C 2.609 178.519 175.900 0.016 0.000 1.130 124 Y CA 1.443 59.370 58.100 -0.289 0.000 1.179 124 Y CB -0.618 37.617 38.460 -0.374 0.000 0.998 124 Y HN -0.045 nan 8.280 nan 0.000 0.532 125 R N -0.080 120.536 120.500 0.192 0.000 2.120 125 R HA -0.171 4.169 4.340 -0.000 0.000 0.234 125 R C 2.089 178.462 176.300 0.121 0.000 1.123 125 R CA 1.343 57.545 56.100 0.169 0.000 0.975 125 R CB -0.184 30.184 30.300 0.114 0.000 0.866 125 R HN 0.097 nan 8.270 nan 0.000 0.446 126 K N 0.282 120.724 120.400 0.069 0.000 2.147 126 K HA -0.108 4.212 4.320 -0.000 0.000 0.205 126 K C 0.956 177.516 176.600 -0.066 0.000 1.049 126 K CA 1.333 57.614 56.287 -0.010 0.000 0.936 126 K CB -0.063 32.415 32.500 -0.037 0.000 0.722 126 K HN 0.022 nan 8.250 nan 0.000 0.446 127 F N -0.350 119.543 119.950 -0.096 0.000 2.692 127 F HA 0.245 4.772 4.527 -0.000 0.000 0.303 127 F C 1.289 177.174 175.800 0.141 0.000 1.114 127 F CA 0.562 58.562 58.000 -0.001 0.000 1.361 127 F CB 0.618 39.589 39.000 -0.048 0.000 1.063 127 F HN 0.251 nan 8.300 nan 0.000 0.550 128 G N -0.256 108.690 108.800 0.244 0.000 2.141 128 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.242 128 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.242 128 G C 0.217 175.193 174.900 0.127 0.000 0.982 128 G CA -0.540 44.641 45.100 0.134 0.000 0.662 128 G HN 0.247 nan 8.290 nan 0.000 0.527 129 F N 1.475 121.486 119.950 0.102 0.000 2.389 129 F HA 0.530 5.057 4.527 -0.000 0.000 0.337 129 F C 1.018 176.851 175.800 0.056 0.000 1.112 129 F CA 0.111 58.164 58.000 0.087 0.000 1.192 129 F CB 0.828 39.906 39.000 0.131 0.000 1.185 129 F HN 0.373 nan 8.300 nan 0.000 0.552 130 E N 1.881 122.192 120.200 0.184 0.000 2.288 130 E HA 0.526 4.876 4.350 -0.000 0.000 0.268 130 E C -1.286 175.362 176.600 0.081 0.000 0.885 130 E CA -0.920 55.541 56.400 0.101 0.000 0.767 130 E CB 2.054 31.779 29.700 0.041 0.000 1.220 130 E HN 0.474 nan 8.360 nan 0.000 0.427 131 I N 3.456 124.040 120.570 0.024 0.000 2.436 131 I HA 0.060 4.230 4.170 -0.000 0.000 0.289 131 I C 0.985 177.101 176.117 -0.001 0.000 1.083 131 I CA -0.009 61.280 61.300 -0.018 0.000 1.372 131 I CB 0.261 38.161 38.000 -0.167 0.000 1.408 131 I HN 0.636 nan 8.210 nan 0.000 0.516 132 I N 2.076 122.657 120.570 0.019 0.000 4.070 132 I HA 0.420 4.590 4.170 -0.000 0.000 0.328 132 I C 0.516 176.645 176.117 0.019 0.000 1.298 132 I CA 0.169 61.474 61.300 0.009 0.000 1.173 132 I CB 0.337 38.332 38.000 -0.008 0.000 1.051 132 I HN 0.607 nan 8.210 nan 0.000 0.409 133 E N 0.409 120.638 120.200 0.048 0.000 2.401 133 E HA 0.396 4.747 4.350 -0.000 0.000 0.280 133 E C -1.433 175.244 176.600 0.129 0.000 1.039 133 E CA -0.595 55.844 56.400 0.064 0.000 0.814 133 E CB 2.237 31.960 29.700 0.038 0.000 1.275 133 E HN 0.046 nan 8.360 nan 0.000 0.448 134 T N 3.009 117.640 114.554 0.128 0.000 2.840 134 T HA 0.356 4.706 4.350 -0.000 0.000 0.287 134 T C -0.919 173.821 174.700 0.067 0.000 0.991 134 T CA -0.756 61.432 62.100 0.146 0.000 0.964 134 T CB 1.001 69.984 68.868 0.191 0.000 0.954 134 T HN 0.209 nan 8.240 nan 0.000 0.438 135 K N 2.599 123.019 120.400 0.034 0.000 2.262 135 K HA 0.332 4.652 4.320 -0.000 0.000 0.282 135 K C 0.035 176.655 176.600 0.034 0.000 1.066 135 K CA -0.700 55.603 56.287 0.027 0.000 0.901 135 K CB 0.974 33.474 32.500 -0.001 0.000 1.089 135 K HN 0.184 nan 8.250 nan 0.000 0.476 136 K N 1.843 122.267 120.400 0.040 0.000 2.298 136 K HA 0.059 4.379 4.320 -0.000 0.000 0.280 136 K C 0.186 176.813 176.600 0.044 0.000 1.032 136 K CA -0.388 55.923 56.287 0.040 0.000 0.958 136 K CB 0.163 32.683 32.500 0.032 0.000 0.978 136 K HN 0.840 nan 8.250 nan 0.000 0.472 137 N N 0.145 118.876 118.700 0.051 0.000 2.721 137 N HA -0.268 4.472 4.740 -0.000 0.000 0.249 137 N C 0.242 175.755 175.510 0.005 0.000 1.072 137 N CA 0.850 53.922 53.050 0.037 0.000 0.710 137 N CB -1.464 37.032 38.487 0.015 0.000 0.993 137 N HN 0.751 nan 8.380 nan 0.000 0.547 138 Y N 0.179 120.386 120.300 -0.155 0.000 2.200 138 Y HA -0.045 4.505 4.550 -0.000 0.000 0.290 138 Y C 0.250 175.908 175.900 -0.404 0.000 1.137 138 Y CA 1.312 59.209 58.100 -0.340 0.000 1.163 138 Y CB 0.156 38.309 38.460 -0.513 0.000 0.988 138 Y HN 0.203 nan 8.280 nan 0.000 0.518 139 Y N 1.617 121.904 120.300 -0.022 0.000 2.327 139 Y HA 0.240 4.790 4.550 -0.000 0.000 0.336 139 Y C 1.242 177.087 175.900 -0.091 0.000 1.035 139 Y CA -0.642 57.399 58.100 -0.098 0.000 1.165 139 Y CB 1.111 39.575 38.460 0.006 0.000 1.181 139 Y HN -0.064 nan 8.280 nan 0.000 0.494 140 K N 2.229 122.636 120.400 0.012 0.000 2.137 140 K HA -0.021 4.299 4.320 -0.000 0.000 0.202 140 K C 1.987 178.591 176.600 0.006 0.000 1.052 140 K CA 1.140 57.416 56.287 -0.018 0.000 0.961 140 K CB 0.146 32.609 32.500 -0.061 0.000 0.741 140 K HN 0.674 nan 8.250 nan 0.000 0.452 141 R N 1.250 121.758 120.500 0.013 0.000 2.437 141 R HA 0.276 4.616 4.340 -0.000 0.000 0.257 141 R C 0.822 177.118 176.300 -0.007 0.000 0.927 141 R CA 0.199 56.296 56.100 -0.005 0.000 1.078 141 R CB -0.590 29.696 30.300 -0.023 0.000 1.161 141 R HN 0.353 nan 8.270 nan 0.000 0.529 142 I N -4.616 115.957 120.570 0.006 0.000 3.206 142 I HA 0.736 4.906 4.170 -0.000 0.000 0.313 142 I C -1.093 175.022 176.117 -0.003 0.000 1.103 142 I CA -1.369 59.915 61.300 -0.027 0.000 0.985 142 I CB 2.539 40.480 38.000 -0.099 0.000 1.240 142 I HN -0.126 nan 8.210 nan 0.000 0.464 143 E N 1.682 121.866 120.200 -0.026 0.000 2.293 143 E HA 0.447 4.797 4.350 -0.000 0.000 0.270 143 E C -2.660 173.925 176.600 -0.024 0.000 0.879 143 E CA -1.613 54.783 56.400 -0.005 0.000 0.756 143 E CB 1.770 31.470 29.700 -0.001 0.000 1.208 143 E HN 0.515 nan 8.360 nan 0.000 0.428 144 P HA 0.087 nan 4.420 nan 0.000 0.268 144 P C 0.095 177.453 177.300 0.098 0.000 1.205 144 P CA -0.059 63.062 63.100 0.036 0.000 0.771 144 P CB 0.747 32.466 31.700 0.032 0.000 0.858 145 A N 2.276 125.172 122.820 0.128 0.000 2.167 145 A HA -0.001 4.319 4.320 -0.000 0.000 0.214 145 A C 0.579 178.335 177.584 0.286 0.000 1.151 145 A CA 0.545 52.716 52.037 0.223 0.000 0.735 145 A CB -0.350 18.725 19.000 0.125 0.000 0.802 145 A HN 0.525 nan 8.150 nan 0.000 0.467 146 D N 0.006 120.518 120.400 0.186 0.000 2.283 146 D HA 0.558 5.198 4.640 -0.000 0.000 0.248 146 D C -0.214 176.157 176.300 0.118 0.000 1.072 146 D CA 0.394 54.459 54.000 0.108 0.000 0.929 146 D CB 1.477 42.288 40.800 0.019 0.000 1.182 146 D HN 0.216 nan 8.370 nan 0.000 0.433 147 A N 1.726 124.543 122.820 -0.005 0.000 2.374 147 A HA 0.400 4.720 4.320 -0.000 0.000 0.305 147 A C -0.633 176.899 177.584 -0.086 0.000 1.053 147 A CA -0.790 51.213 52.037 -0.057 0.000 0.726 147 A CB 0.967 19.797 19.000 -0.284 0.000 1.229 147 A HN 0.494 nan 8.150 nan 0.000 0.431 148 H N 0.751 119.862 119.070 0.068 0.000 2.707 148 H HA 0.303 4.859 4.556 -0.000 0.000 0.359 148 H C -0.143 175.206 175.328 0.035 0.000 1.113 148 H CA 0.132 56.212 56.048 0.052 0.000 1.422 148 H CB 1.167 30.966 29.762 0.063 0.000 1.443 148 H HN 0.316 nan 8.280 nan 0.000 0.591 149 V N 5.179 125.191 119.914 0.163 0.000 2.383 149 V HA 0.116 4.236 4.120 -0.000 0.000 0.275 149 V C 0.280 176.420 176.094 0.076 0.000 1.036 149 V CA -0.524 61.811 62.300 0.058 0.000 0.889 149 V CB 0.923 32.761 31.823 0.024 0.000 0.985 149 V HN 0.381 nan 8.190 nan 0.000 0.459 150 L N 5.150 126.414 121.223 0.068 0.000 2.296 150 L HA 0.594 4.934 4.340 -0.000 0.000 0.286 150 L C -0.129 176.912 176.870 0.285 0.000 1.023 150 L CA 0.381 55.301 54.840 0.134 0.000 0.812 150 L CB 1.517 43.573 42.059 -0.005 0.000 1.223 150 L HN 0.722 nan 8.230 nan 0.000 0.421 151 Q N 3.594 123.549 119.800 0.259 0.000 2.331 151 Q HA 0.454 4.794 4.340 -0.000 0.000 0.272 151 Q C -1.424 174.485 176.000 -0.151 0.000 1.062 151 Q CA -0.910 54.974 55.803 0.134 0.000 0.806 151 Q CB 2.152 30.913 28.738 0.038 0.000 1.312 151 Q HN 0.448 nan 8.270 nan 0.000 0.431 152 K N 3.052 123.143 120.400 -0.515 0.000 2.323 152 K HA 0.381 4.701 4.320 -0.000 0.000 0.259 152 K C -1.020 175.402 176.600 -0.298 0.000 0.947 152 K CA -0.679 55.237 56.287 -0.618 0.000 0.819 152 K CB 0.909 32.679 32.500 -1.217 0.000 1.109 152 K HN 0.588 nan 8.250 nan 0.000 0.429 153 N N 3.924 122.516 118.700 -0.179 0.000 2.520 153 N HA 0.140 4.880 4.740 -0.000 0.000 0.273 153 N C 0.491 175.951 175.510 -0.083 0.000 1.155 153 N CA -0.005 52.985 53.050 -0.100 0.000 0.967 153 N CB 0.961 39.408 38.487 -0.068 0.000 1.092 153 N HN 0.578 nan 8.380 nan 0.000 0.457 154 L N 0.553 121.752 121.223 -0.040 0.000 2.672 154 L HA 0.268 4.608 4.340 -0.000 0.000 0.236 154 L C 0.572 177.444 176.870 0.004 0.000 1.092 154 L CA 0.501 55.334 54.840 -0.013 0.000 0.887 154 L CB 0.225 42.298 42.059 0.024 0.000 1.168 154 L HN 0.290 nan 8.230 nan 0.000 0.502 155 K N -0.015 120.384 120.400 -0.000 0.000 2.444 155 K HA 0.473 4.793 4.320 -0.000 0.000 0.252 155 K C -0.686 175.908 176.600 -0.010 0.000 0.993 155 K CA -0.808 55.478 56.287 -0.001 0.000 0.847 155 K CB 3.133 35.636 32.500 0.005 0.000 1.340 155 K HN -0.175 nan 8.250 nan 0.000 0.446 156 V N -0.655 119.254 119.914 -0.009 0.000 3.096 156 V HA 0.195 4.315 4.120 -0.000 0.000 0.306 156 V C -2.225 173.862 176.094 -0.013 0.000 1.088 156 V CA -1.365 60.928 62.300 -0.012 0.000 1.129 156 V CB -0.640 31.178 31.823 -0.009 0.000 1.014 156 V HN 0.592 nan 8.190 nan 0.000 0.486 157 P HA 0.066 nan 4.420 nan 0.000 0.264 157 P C -0.161 177.131 177.300 -0.012 0.000 1.173 157 P CA 0.424 63.515 63.100 -0.014 0.000 0.761 157 P CB 0.038 31.730 31.700 -0.013 0.000 0.794 158 S N 1.862 117.554 115.700 -0.014 0.000 2.515 158 S HA 0.361 4.831 4.470 -0.000 0.000 0.285 158 S C 1.512 176.106 174.600 -0.010 0.000 1.265 158 S CA 0.549 58.742 58.200 -0.012 0.000 1.079 158 S CB -0.042 63.150 63.200 -0.013 0.000 0.877 158 S HN 0.932 nan 8.310 nan 0.000 0.493 159 G N 2.349 111.144 108.800 -0.009 0.000 2.234 159 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.235 159 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.235 159 G C 0.077 174.973 174.900 -0.007 0.000 0.997 159 G CA 0.033 45.129 45.100 -0.008 0.000 0.623 159 G HN 0.703 nan 8.290 nan 0.000 0.514 160 Q N 0.768 120.563 119.800 -0.008 0.000 2.263 160 Q HA 0.405 4.745 4.340 -0.000 0.000 0.270 160 Q C -0.444 175.552 176.000 -0.006 0.000 1.104 160 Q CA 0.214 56.013 55.803 -0.007 0.000 0.909 160 Q CB 0.053 28.786 28.738 -0.008 0.000 1.214 160 Q HN 0.335 nan 8.270 nan 0.000 0.400 161 N N 2.853 121.549 118.700 -0.006 0.000 2.629 161 N HA 0.200 4.940 4.740 -0.000 0.000 0.277 161 N C -0.328 175.179 175.510 -0.005 0.000 1.188 161 N CA 0.265 53.312 53.050 -0.005 0.000 0.835 161 N CB 1.086 39.570 38.487 -0.005 0.000 1.420 161 N HN 0.488 nan 8.380 nan 0.000 0.542 162 A N 2.372 125.190 122.820 -0.004 0.000 1.986 162 A HA -0.169 4.151 4.320 -0.000 0.000 0.220 162 A C 1.278 178.859 177.584 -0.004 0.000 1.171 162 A CA 1.680 53.715 52.037 -0.004 0.000 0.640 162 A CB -0.206 18.792 19.000 -0.004 0.000 0.811 162 A HN 0.714 nan 8.150 nan 0.000 0.451 163 D N -0.707 119.691 120.400 -0.004 0.000 2.348 163 D HA -0.045 4.595 4.640 -0.000 0.000 0.216 163 D C 1.572 177.870 176.300 -0.004 0.000 0.970 163 D CA 1.556 55.554 54.000 -0.004 0.000 0.889 163 D CB 0.065 40.863 40.800 -0.004 0.000 0.912 163 D HN 0.548 nan 8.370 nan 0.000 0.524 164 V N -2.724 117.188 119.914 -0.004 0.000 3.380 164 V HA 0.252 4.372 4.120 -0.000 0.000 0.307 164 V C 0.539 176.631 176.094 -0.004 0.000 1.434 164 V CA -0.500 61.798 62.300 -0.004 0.000 1.075 164 V CB -0.117 31.703 31.823 -0.004 0.000 0.954 164 V HN -0.170 nan 8.190 nan 0.000 0.444 165 Q N 1.432 121.230 119.800 -0.004 0.000 2.318 165 Q HA 0.468 4.808 4.340 -0.000 0.000 0.222 165 Q C -0.382 175.616 176.000 -0.003 0.000 1.003 165 Q CA -0.257 55.544 55.803 -0.003 0.000 0.936 165 Q CB 1.566 30.301 28.738 -0.004 0.000 1.204 165 Q HN 0.491 nan 8.270 nan 0.000 0.524 166 K N -0.022 120.376 120.400 -0.003 0.000 2.203 166 K HA 0.305 4.625 4.320 -0.000 0.000 0.251 166 K C -1.008 175.591 176.600 -0.003 0.000 0.944 166 K CA -0.491 55.794 56.287 -0.003 0.000 0.829 166 K CB 1.470 33.969 32.500 -0.003 0.000 1.125 166 K HN 0.474 nan 8.250 nan 0.000 0.430 167 T N 2.427 116.980 114.554 -0.002 0.000 2.871 167 T HA -0.003 4.347 4.350 -0.000 0.000 0.296 167 T C -0.549 174.149 174.700 -0.002 0.000 0.998 167 T CA 0.423 62.521 62.100 -0.002 0.000 1.162 167 T CB 0.179 69.045 68.868 -0.002 0.000 0.947 167 T HN 0.508 nan 8.240 nan 0.000 0.536 168 D N 3.059 123.457 120.400 -0.002 0.000 2.323 168 D HA 0.323 4.963 4.640 -0.000 0.000 0.242 168 D C -0.744 175.555 176.300 -0.002 0.000 1.347 168 D CA -0.599 53.400 54.000 -0.002 0.000 0.988 168 D CB 0.220 41.018 40.800 -0.003 0.000 1.314 168 D HN 0.714 nan 8.370 nan 0.000 0.564 169 N N 0.000 118.699 118.700 -0.002 0.000 1.763 169 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 169 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 169 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 169 N HN 0.000 nan 8.380 nan 0.000 0.667