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 2qpo_1_D DATA FIRST_RESID 2 DATA SEQUENCE SGKLTVITGP MYSGKTTELL SFVEIYKLGK KKVAVFKPKI XXXXXXXXXX DATA SEQUENCE XXXXXGVEAH VIERPEEMRK YIEEDTRGVF IDEVQFFNPS LFEVVKDLLD DATA SEQUENCE RGIDVFCAGL DLTHKQNPFE TTALLLSLAD TVIKKKAVCH RCGEYNATLT DATA SEQUENCE LKXXXXXXXX XXXXXXKYIA VCRDCYNTLK 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.578 174.600 -0.036 0.000 1.055 2 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 2 S CB 0.000 63.175 63.200 -0.041 0.000 0.593 3 G N 0.779 109.548 108.800 -0.052 0.000 2.537 3 G HA2 0.584 4.542 3.960 -0.004 0.000 0.273 3 G HA3 0.584 4.542 3.960 -0.004 0.000 0.273 3 G C -0.902 173.935 174.900 -0.105 0.000 1.189 3 G CA -0.668 44.394 45.100 -0.064 0.000 0.881 3 G HN 0.619 nan 8.290 nan 0.000 0.535 4 K N -0.020 120.297 120.400 -0.138 0.000 2.182 4 K HA 0.384 4.702 4.320 -0.004 0.000 0.262 4 K C -1.104 175.291 176.600 -0.342 0.000 0.957 4 K CA -0.899 55.267 56.287 -0.201 0.000 0.842 4 K CB 2.379 34.774 32.500 -0.175 0.000 1.099 4 K HN 0.265 nan 8.250 nan 0.000 0.438 5 L N 1.913 122.944 121.223 -0.320 0.000 2.272 5 L HA 0.362 4.699 4.340 -0.004 0.000 0.289 5 L C -0.677 175.952 176.870 -0.401 0.000 1.032 5 L CA 0.263 54.875 54.840 -0.380 0.000 0.810 5 L CB 1.346 43.248 42.059 -0.261 0.000 1.205 5 L HN 0.489 nan 8.230 nan 0.000 0.422 6 T N 4.673 118.883 114.554 -0.574 0.000 2.797 6 T HA 0.644 4.992 4.350 -0.004 0.000 0.279 6 T C -0.750 173.789 174.700 -0.270 0.000 0.991 6 T CA -0.403 61.428 62.100 -0.450 0.000 0.979 6 T CB 1.470 69.921 68.868 -0.695 0.000 0.943 6 T HN 0.333 nan 8.240 nan 0.000 0.444 7 V N 4.721 124.555 119.914 -0.133 0.000 2.487 7 V HA 0.526 4.644 4.120 -0.004 0.000 0.298 7 V C -0.395 175.702 176.094 0.005 0.000 1.028 7 V CA -0.839 61.429 62.300 -0.053 0.000 0.860 7 V CB 1.549 33.349 31.823 -0.040 0.000 0.991 7 V HN 0.790 nan 8.190 nan 0.000 0.427 8 I N 4.274 124.873 120.570 0.047 0.000 2.354 8 I HA 0.654 4.822 4.170 -0.004 0.000 0.292 8 I C 0.158 176.305 176.117 0.050 0.000 0.989 8 I CA 0.255 61.607 61.300 0.087 0.000 1.188 8 I CB 1.922 40.017 38.000 0.159 0.000 1.342 8 I HN 0.644 nan 8.210 nan 0.000 0.457 9 T N 3.202 117.780 114.554 0.039 0.000 2.864 9 T HA 0.909 5.257 4.350 -0.004 0.000 0.299 9 T C -0.273 174.438 174.700 0.017 0.000 1.166 9 T CA -0.934 61.175 62.100 0.016 0.000 1.007 9 T CB 2.257 71.129 68.868 0.007 0.000 1.219 9 T HN 0.955 nan 8.240 nan 0.000 0.506 10 G N 1.114 109.916 108.800 0.003 0.000 0.000 10 G HA2 0.540 4.497 3.960 -0.004 0.000 0.000 10 G HA3 0.540 4.497 3.960 -0.004 0.000 0.000 10 G C -3.423 171.470 174.900 -0.011 0.000 0.000 10 G CA -0.846 44.256 45.100 0.003 0.000 0.000 10 G HN 0.610 nan 8.290 nan 0.000 0.000 11 P HA 0.344 nan 4.420 nan 0.000 0.277 11 P C 0.384 177.630 177.300 -0.091 0.000 1.276 11 P CA -0.372 62.714 63.100 -0.023 0.000 0.788 11 P CB 0.537 32.249 31.700 0.020 0.000 1.114 12 M N -0.678 118.798 119.600 -0.206 0.000 2.245 12 M HA -0.016 4.461 4.480 -0.004 0.000 0.312 12 M C 0.364 176.410 176.300 -0.423 0.000 1.070 12 M CA 0.874 55.873 55.300 -0.502 0.000 1.162 12 M CB -0.872 31.187 32.600 -0.902 0.000 1.448 12 M HN 0.439 nan 8.290 nan 0.000 0.446 13 Y N -1.301 119.034 120.300 0.059 0.000 4.079 13 Y HA -0.258 4.290 4.550 -0.003 0.000 0.223 13 Y C 1.181 177.133 175.900 0.086 0.000 1.155 13 Y CA 0.337 58.482 58.100 0.074 0.000 1.805 13 Y CB -2.708 35.807 38.460 0.092 0.000 1.571 13 Y HN 0.795 nan 8.280 nan 0.000 0.654 14 S N -0.925 114.851 115.700 0.128 0.000 2.582 14 S HA 0.511 4.979 4.470 -0.004 0.000 0.234 14 S C 1.380 176.055 174.600 0.126 0.000 0.961 14 S CA 0.257 58.539 58.200 0.137 0.000 0.953 14 S CB 0.846 64.099 63.200 0.088 0.000 0.800 14 S HN 1.536 nan 8.310 nan 0.000 0.471 15 G N 1.697 110.564 108.800 0.112 0.000 2.198 15 G HA2 -0.291 3.666 3.960 -0.004 0.000 0.257 15 G HA3 -0.291 3.666 3.960 -0.004 0.000 0.257 15 G C 0.628 175.574 174.900 0.078 0.000 1.042 15 G CA 0.559 45.714 45.100 0.091 0.000 0.791 15 G HN 0.537 nan 8.290 nan 0.000 0.502 16 K N -0.860 119.580 120.400 0.066 0.000 2.062 16 K HA -0.011 4.307 4.320 -0.004 0.000 0.205 16 K C 2.698 179.345 176.600 0.078 0.000 1.051 16 K CA 1.649 57.979 56.287 0.071 0.000 0.941 16 K CB -0.219 32.304 32.500 0.038 0.000 0.719 16 K HN 0.334 nan 8.250 nan 0.000 0.440 17 T N 0.793 115.380 114.554 0.054 0.000 2.684 17 T HA -0.158 4.190 4.350 -0.004 0.000 0.267 17 T C 2.050 176.777 174.700 0.045 0.000 1.036 17 T CA 2.047 64.177 62.100 0.051 0.000 1.148 17 T CB -0.498 68.390 68.868 0.033 0.000 0.863 17 T HN 0.495 nan 8.240 nan 0.000 0.436 18 T N 0.650 115.225 114.554 0.036 0.000 2.821 18 T HA -0.095 4.252 4.350 -0.004 0.000 0.267 18 T C 1.838 176.539 174.700 0.002 0.000 1.046 18 T CA 1.503 63.610 62.100 0.010 0.000 1.139 18 T CB -0.317 68.555 68.868 0.007 0.000 0.871 18 T HN 0.400 nan 8.240 nan 0.000 0.454 19 E N 0.986 121.210 120.200 0.040 0.000 2.110 19 E HA -0.069 4.278 4.350 -0.004 0.000 0.193 19 E C 1.980 178.657 176.600 0.129 0.000 0.988 19 E CA 0.722 57.148 56.400 0.043 0.000 0.804 19 E CB -0.593 29.184 29.700 0.129 0.000 0.745 19 E HN 0.434 nan 8.360 nan 0.000 0.458 20 L N 0.127 121.476 121.223 0.210 0.000 2.083 20 L HA -0.105 4.233 4.340 -0.004 0.000 0.209 20 L C 2.023 178.967 176.870 0.123 0.000 1.083 20 L CA 1.547 56.566 54.840 0.299 0.000 0.752 20 L CB -0.214 41.978 42.059 0.222 0.000 0.899 20 L HN 0.270 nan 8.230 nan 0.000 0.433 21 L N -1.212 120.005 121.223 -0.009 0.000 2.156 21 L HA -0.113 4.225 4.340 -0.004 0.000 0.208 21 L C 2.678 179.456 176.870 -0.153 0.000 1.095 21 L CA 1.075 55.843 54.840 -0.120 0.000 0.770 21 L CB -0.847 41.154 42.059 -0.097 0.000 0.914 21 L HN 0.469 nan 8.230 nan 0.000 0.439 22 S N 0.322 115.926 115.700 -0.160 0.000 2.402 22 S HA -0.200 4.268 4.470 -0.004 0.000 0.233 22 S C 1.798 176.208 174.600 -0.317 0.000 1.030 22 S CA 1.266 59.308 58.200 -0.264 0.000 1.003 22 S CB -0.489 62.498 63.200 -0.355 0.000 0.813 22 S HN 0.334 nan 8.310 nan 0.000 0.477 23 F N 1.231 121.109 119.950 -0.120 0.000 2.270 23 F HA 0.228 4.754 4.527 -0.002 0.000 0.295 23 F C 2.571 178.164 175.800 -0.345 0.000 1.087 23 F CA 0.318 58.207 58.000 -0.186 0.000 1.365 23 F CB -0.741 38.074 39.000 -0.307 0.000 1.056 23 F HN 0.049 nan 8.300 nan 0.000 0.506 24 V N -0.103 119.510 119.914 -0.502 0.000 2.287 24 V HA -0.281 3.836 4.120 -0.004 0.000 0.248 24 V C 2.394 178.283 176.094 -0.341 0.000 1.053 24 V CA 2.161 63.916 62.300 -0.908 0.000 1.027 24 V CB -0.550 30.771 31.823 -0.836 0.000 0.646 24 V HN 0.179 nan 8.190 nan 0.000 0.447 25 E N 0.469 120.543 120.200 -0.209 0.000 2.150 25 E HA -0.181 4.167 4.350 -0.004 0.000 0.193 25 E C 1.945 178.525 176.600 -0.033 0.000 0.985 25 E CA 1.530 57.863 56.400 -0.112 0.000 0.814 25 E CB -0.474 29.161 29.700 -0.109 0.000 0.752 25 E HN 0.780 nan 8.360 nan 0.000 0.466 26 I N -1.842 118.738 120.570 0.016 0.000 2.394 26 I HA -0.201 3.967 4.170 -0.004 0.000 0.251 26 I C 1.625 177.803 176.117 0.102 0.000 1.136 26 I CA 1.202 62.540 61.300 0.063 0.000 1.425 26 I CB -0.321 37.735 38.000 0.093 0.000 1.079 26 I HN -0.052 nan 8.210 nan 0.000 0.425 27 Y N 1.995 122.290 120.300 -0.008 0.000 2.263 27 Y HA -0.057 4.490 4.550 -0.005 0.000 0.292 27 Y C 2.975 178.877 175.900 0.002 0.000 1.130 27 Y CA 2.117 60.241 58.100 0.041 0.000 1.179 27 Y CB -0.920 37.617 38.460 0.128 0.000 0.998 27 Y HN 0.273 nan 8.280 nan 0.000 0.532 28 K N 0.832 121.294 120.400 0.104 0.000 2.002 28 K HA -0.112 4.206 4.320 -0.004 0.000 0.209 28 K C 1.967 178.574 176.600 0.012 0.000 1.048 28 K CA 1.792 58.096 56.287 0.029 0.000 0.930 28 K CB -1.463 31.018 32.500 -0.032 0.000 0.714 28 K HN 0.400 nan 8.250 nan 0.000 0.438 29 L N 0.266 121.487 121.223 -0.002 0.000 2.081 29 L HA -0.104 4.234 4.340 -0.004 0.000 0.212 29 L C 2.728 179.591 176.870 -0.011 0.000 1.080 29 L CA 1.321 56.154 54.840 -0.011 0.000 0.754 29 L CB -0.457 41.592 42.059 -0.017 0.000 0.893 29 L HN 0.553 nan 8.230 nan 0.000 0.433 30 G N -0.889 107.901 108.800 -0.017 0.000 3.026 30 G HA2 -0.023 3.934 3.960 -0.004 0.000 0.208 30 G HA3 -0.023 3.934 3.960 -0.004 0.000 0.208 30 G C 0.605 175.496 174.900 -0.015 0.000 1.169 30 G CA -0.220 44.859 45.100 -0.035 0.000 0.788 30 G HN 0.441 nan 8.290 nan 0.000 0.533 31 K N -0.639 119.765 120.400 0.008 0.000 3.096 31 K HA -0.194 4.123 4.320 -0.004 0.000 0.266 31 K C -0.193 176.432 176.600 0.042 0.000 1.043 31 K CA 0.763 57.063 56.287 0.022 0.000 0.758 31 K CB -1.366 31.141 32.500 0.012 0.000 1.260 31 K HN 0.418 nan 8.250 nan 0.000 0.481 32 K N 1.241 121.686 120.400 0.076 0.000 2.156 32 K HA 0.321 4.638 4.320 -0.004 0.000 0.254 32 K C -0.180 176.520 176.600 0.166 0.000 0.950 32 K CA -0.997 55.368 56.287 0.130 0.000 0.849 32 K CB 1.634 34.240 32.500 0.177 0.000 1.100 32 K HN 0.037 nan 8.250 nan 0.000 0.434 33 K N 2.151 122.645 120.400 0.158 0.000 2.258 33 K HA 0.201 4.518 4.320 -0.004 0.000 0.284 33 K C -0.515 176.200 176.600 0.192 0.000 1.051 33 K CA -0.574 55.797 56.287 0.141 0.000 0.923 33 K CB 0.754 33.319 32.500 0.109 0.000 1.046 33 K HN 0.466 nan 8.250 nan 0.000 0.474 34 V N 0.688 120.706 119.914 0.173 0.000 2.919 34 V HA 0.947 5.065 4.120 -0.004 0.000 0.316 34 V C -0.901 175.285 176.094 0.153 0.000 1.077 34 V CA -0.811 61.621 62.300 0.220 0.000 0.977 34 V CB 1.577 33.529 31.823 0.215 0.000 1.039 34 V HN 0.850 nan 8.190 nan 0.000 0.441 35 A N 2.662 125.595 122.820 0.189 0.000 2.374 35 A HA 0.869 5.187 4.320 -0.004 0.000 0.305 35 A C -0.946 176.592 177.584 -0.076 0.000 1.053 35 A CA -0.623 51.428 52.037 0.022 0.000 0.726 35 A CB 1.831 20.922 19.000 0.152 0.000 1.229 35 A HN 1.372 nan 8.150 nan 0.000 0.431 36 V N 2.255 121.910 119.914 -0.433 0.000 2.495 36 V HA 0.693 4.811 4.120 -0.004 0.000 0.298 36 V C -1.004 174.715 176.094 -0.626 0.000 1.031 36 V CA -0.295 61.830 62.300 -0.291 0.000 0.871 36 V CB 1.128 32.805 31.823 -0.244 0.000 0.988 36 V HN 0.755 nan 8.190 nan 0.000 0.432 37 F N 3.004 123.002 119.950 0.080 0.000 2.603 37 F HA 0.783 5.307 4.527 -0.004 0.000 0.317 37 F C 0.036 175.920 175.800 0.141 0.000 1.066 37 F CA -0.804 57.253 58.000 0.095 0.000 0.941 37 F CB 2.228 41.301 39.000 0.122 0.000 1.291 37 F HN 0.484 nan 8.300 nan 0.000 0.472 38 K N 1.300 121.911 120.400 0.351 0.000 2.512 38 K HA 0.670 4.988 4.320 -0.004 0.000 0.263 38 K C -3.495 173.232 176.600 0.212 0.000 0.966 38 K CA -1.988 54.455 56.287 0.259 0.000 0.851 38 K CB 2.809 35.378 32.500 0.116 0.000 1.395 38 K HN 0.187 nan 8.250 nan 0.000 0.440 39 P HA 0.130 nan 4.420 nan 0.000 0.279 39 P C -1.267 175.944 177.300 -0.147 0.000 1.252 39 P CA -0.534 62.337 63.100 -0.383 0.000 0.811 39 P CB 0.934 32.128 31.700 -0.844 0.000 1.035 40 K N 2.442 122.772 120.400 -0.118 0.000 2.127 40 K HA 0.221 4.538 4.320 -0.004 0.000 0.261 40 K C 0.165 176.681 176.600 -0.140 0.000 1.129 40 K CA -0.445 55.800 56.287 -0.069 0.000 0.993 40 K CB -0.918 31.576 32.500 -0.011 0.000 1.410 40 K HN 0.290 nan 8.250 nan 0.000 0.380 58 V N 0.711 120.542 119.914 -0.138 0.000 3.379 58 V HA 0.364 4.482 4.120 -0.004 0.000 0.249 58 V C 0.948 176.940 176.094 -0.171 0.000 1.184 58 V CA 0.996 63.215 62.300 -0.135 0.000 1.106 58 V CB 0.155 31.925 31.823 -0.087 0.000 0.826 58 V HN 0.506 nan 8.190 nan 0.000 0.465 59 E N 1.476 121.543 120.200 -0.221 0.000 2.338 59 E HA 0.524 4.872 4.350 -0.004 0.000 0.272 59 E C -0.162 176.153 176.600 -0.477 0.000 1.029 59 E CA 0.238 56.458 56.400 -0.300 0.000 0.872 59 E CB 1.352 30.866 29.700 -0.310 0.000 1.015 59 E HN 0.505 nan 8.360 nan 0.000 0.417 60 A N 3.832 126.437 122.820 -0.359 0.000 2.294 60 A HA 0.206 4.524 4.320 -0.004 0.000 0.316 60 A C -1.000 176.371 177.584 -0.355 0.000 1.359 60 A CA -0.514 51.307 52.037 -0.361 0.000 0.956 60 A CB -0.254 18.648 19.000 -0.163 0.000 1.155 60 A HN 0.671 nan 8.150 nan 0.000 0.544 61 H N 1.279 120.176 119.070 -0.289 0.000 3.026 61 H HA 0.262 4.815 4.556 -0.004 0.000 0.289 61 H C -0.161 175.146 175.328 -0.035 0.000 1.022 61 H CA -0.070 55.812 56.048 -0.278 0.000 1.477 61 H CB 0.484 29.842 29.762 -0.673 0.000 1.510 61 H HN 0.329 nan 8.280 nan 0.000 0.535 62 V N 6.511 126.490 119.914 0.107 0.000 2.385 62 V HA 0.182 4.300 4.120 -0.004 0.000 0.269 62 V C 0.462 176.659 176.094 0.171 0.000 1.043 62 V CA -0.242 62.136 62.300 0.130 0.000 0.906 62 V CB -0.407 31.457 31.823 0.068 0.000 0.995 62 V HN 0.615 nan 8.190 nan 0.000 0.467 63 I N 0.899 121.618 120.570 0.248 0.000 2.730 63 I HA 0.833 5.000 4.170 -0.004 0.000 0.298 63 I C 0.792 177.072 176.117 0.272 0.000 1.089 63 I CA -0.774 60.690 61.300 0.273 0.000 1.041 63 I CB 2.035 40.230 38.000 0.326 0.000 1.235 63 I HN 0.436 nan 8.210 nan 0.000 0.423 64 E N 4.619 124.947 120.200 0.213 0.000 2.051 64 E HA 0.148 4.496 4.350 -0.004 0.000 0.189 64 E C 0.869 177.652 176.600 0.306 0.000 0.979 64 E CA 0.766 57.273 56.400 0.179 0.000 0.803 64 E CB 0.137 29.902 29.700 0.109 0.000 0.761 64 E HN 0.648 nan 8.360 nan 0.000 0.451 65 R N -0.336 120.322 120.500 0.263 0.000 2.562 65 R HA 0.321 4.658 4.340 -0.004 0.000 0.298 65 R C -2.107 174.223 176.300 0.051 0.000 0.961 65 R CA -2.135 54.083 56.100 0.196 0.000 0.881 65 R CB 1.784 32.145 30.300 0.101 0.000 1.159 65 R HN 0.029 nan 8.270 nan 0.000 0.450 66 P HA -0.132 nan 4.420 nan 0.000 0.218 66 P C 0.277 177.422 177.300 -0.259 0.000 1.146 66 P CA 1.205 64.069 63.100 -0.392 0.000 0.813 66 P CB 0.427 31.927 31.700 -0.333 0.000 0.778 67 E N -0.522 119.603 120.200 -0.125 0.000 2.418 67 E HA -0.110 4.237 4.350 -0.004 0.000 0.197 67 E C 1.566 178.123 176.600 -0.072 0.000 1.026 67 E CA 0.565 56.910 56.400 -0.092 0.000 0.862 67 E CB -0.622 29.050 29.700 -0.047 0.000 0.799 67 E HN 0.431 nan 8.360 nan 0.000 0.518 68 E N -0.015 120.159 120.200 -0.044 0.000 2.418 68 E HA -0.082 4.266 4.350 -0.004 0.000 0.197 68 E C 1.569 178.220 176.600 0.085 0.000 1.026 68 E CA 0.459 56.885 56.400 0.044 0.000 0.862 68 E CB -0.038 29.749 29.700 0.146 0.000 0.799 68 E HN 0.392 nan 8.360 nan 0.000 0.518 69 M N 0.180 119.695 119.600 -0.141 0.000 2.175 69 M HA -0.128 4.349 4.480 -0.004 0.000 0.264 69 M C 2.073 178.395 176.300 0.037 0.000 1.063 69 M CA 1.342 56.473 55.300 -0.281 0.000 1.119 69 M CB -0.341 31.817 32.600 -0.737 0.000 1.377 69 M HN 0.040 nan 8.290 nan 0.000 0.415 70 R N 0.985 121.460 120.500 -0.041 0.000 2.154 70 R HA -0.172 4.165 4.340 -0.004 0.000 0.248 70 R C 2.356 178.634 176.300 -0.038 0.000 1.155 70 R CA 1.930 58.014 56.100 -0.026 0.000 0.979 70 R CB -1.055 29.213 30.300 -0.052 0.000 0.869 70 R HN 0.448 nan 8.270 nan 0.000 0.452 71 K N 0.547 120.869 120.400 -0.129 0.000 2.486 71 K HA -0.070 4.247 4.320 -0.004 0.000 0.194 71 K C 1.040 177.354 176.600 -0.477 0.000 1.033 71 K CA 1.038 57.123 56.287 -0.336 0.000 1.004 71 K CB -0.430 31.768 32.500 -0.504 0.000 0.798 71 K HN 0.409 nan 8.250 nan 0.000 0.495 72 Y N -1.301 119.046 120.300 0.078 0.000 2.500 72 Y HA 0.423 4.970 4.550 -0.005 0.000 0.246 72 Y C 0.322 176.307 175.900 0.142 0.000 1.146 72 Y CA -0.978 57.167 58.100 0.075 0.000 1.230 72 Y CB 0.323 38.829 38.460 0.077 0.000 1.214 72 Y HN 0.005 nan 8.280 nan 0.000 0.526 73 I N 1.454 122.168 120.570 0.239 0.000 2.321 73 I HA 0.207 4.374 4.170 -0.004 0.000 0.291 73 I C -0.134 176.041 176.117 0.096 0.000 0.998 73 I CA -0.326 61.085 61.300 0.185 0.000 1.227 73 I CB 1.207 39.305 38.000 0.163 0.000 1.368 73 I HN 0.102 nan 8.210 nan 0.000 0.466 74 E N 4.198 124.454 120.200 0.092 0.000 2.239 74 E HA 0.122 4.470 4.350 -0.004 0.000 0.261 74 E C 0.493 177.124 176.600 0.053 0.000 1.016 74 E CA -0.548 55.888 56.400 0.060 0.000 0.882 74 E CB 1.371 31.108 29.700 0.061 0.000 1.190 74 E HN 0.583 nan 8.360 nan 0.000 0.415 75 E N 0.762 120.985 120.200 0.037 0.000 2.331 75 E HA -0.255 4.092 4.350 -0.004 0.000 0.199 75 E C 0.909 177.534 176.600 0.042 0.000 1.008 75 E CA 1.170 57.590 56.400 0.032 0.000 0.843 75 E CB 0.200 29.914 29.700 0.023 0.000 0.761 75 E HN 0.392 nan 8.360 nan 0.000 0.507 76 D N -0.214 120.217 120.400 0.052 0.000 2.271 76 D HA -0.012 4.626 4.640 -0.004 0.000 0.206 76 D C -0.107 176.241 176.300 0.081 0.000 0.967 76 D CA 0.395 54.431 54.000 0.059 0.000 0.867 76 D CB 0.085 40.920 40.800 0.059 0.000 0.960 76 D HN 0.008 nan 8.370 nan 0.000 0.509 77 T N 0.661 115.270 114.554 0.091 0.000 2.867 77 T HA 0.105 4.452 4.350 -0.004 0.000 0.297 77 T C 1.327 176.101 174.700 0.123 0.000 0.989 77 T CA 0.239 62.410 62.100 0.119 0.000 1.159 77 T CB 1.207 70.152 68.868 0.128 0.000 0.928 77 T HN 0.042 nan 8.240 nan 0.000 0.538 78 R N 1.402 122.004 120.500 0.170 0.000 2.344 78 R HA 0.255 4.593 4.340 -0.004 0.000 0.209 78 R C 0.959 177.406 176.300 0.244 0.000 0.886 78 R CA -0.114 56.106 56.100 0.201 0.000 1.040 78 R CB 0.949 31.383 30.300 0.223 0.000 1.114 78 R HN 0.705 nan 8.270 nan 0.000 0.547 79 G N 0.287 109.193 108.800 0.177 0.000 2.682 79 G HA2 0.494 4.451 3.960 -0.004 0.000 0.300 79 G HA3 0.494 4.451 3.960 -0.004 0.000 0.300 79 G C -1.506 173.306 174.900 -0.147 0.000 1.391 79 G CA -0.243 44.779 45.100 -0.130 0.000 0.990 79 G HN -0.093 nan 8.290 nan 0.000 0.501 80 V N 1.445 121.114 119.914 -0.409 0.000 2.588 80 V HA 0.654 4.771 4.120 -0.004 0.000 0.304 80 V C -1.183 174.664 176.094 -0.412 0.000 1.042 80 V CA -0.635 61.587 62.300 -0.130 0.000 0.877 80 V CB 1.461 33.299 31.823 0.025 0.000 0.996 80 V HN 0.620 nan 8.190 nan 0.000 0.425 81 F N 5.135 125.162 119.950 0.129 0.000 2.507 81 F HA 0.691 5.217 4.527 -0.002 0.000 0.328 81 F C -0.125 175.778 175.800 0.171 0.000 1.136 81 F CA -0.576 57.485 58.000 0.100 0.000 0.930 81 F CB 1.699 40.688 39.000 -0.017 0.000 1.166 81 F HN 0.210 nan 8.300 nan 0.000 0.436 82 I N 2.540 123.281 120.570 0.284 0.000 2.439 82 I HA 0.325 4.492 4.170 -0.004 0.000 0.285 82 I C -0.950 175.303 176.117 0.227 0.000 1.021 82 I CA -0.650 60.816 61.300 0.277 0.000 1.091 82 I CB 1.676 39.784 38.000 0.180 0.000 1.242 82 I HN 0.427 nan 8.210 nan 0.000 0.439 83 D N 4.717 125.250 120.400 0.221 0.000 2.332 83 D HA 0.243 4.880 4.640 -0.004 0.000 0.252 83 D C 0.090 176.453 176.300 0.106 0.000 1.050 83 D CA 0.105 54.187 54.000 0.137 0.000 0.970 83 D CB 1.072 41.932 40.800 0.100 0.000 1.141 83 D HN 0.565 nan 8.370 nan 0.000 0.485 84 E N 0.251 120.450 120.200 -0.002 0.000 2.297 84 E HA -0.181 4.166 4.350 -0.004 0.000 0.228 84 E C 1.252 177.746 176.600 -0.176 0.000 1.213 84 E CA 0.401 56.718 56.400 -0.138 0.000 0.712 84 E CB -1.612 28.053 29.700 -0.058 0.000 1.202 84 E HN 0.378 nan 8.360 nan 0.000 0.376 85 V N -1.274 118.593 119.914 -0.079 0.000 2.759 85 V HA -0.317 3.801 4.120 -0.004 0.000 0.256 85 V C 2.493 178.527 176.094 -0.100 0.000 1.080 85 V CA 1.937 64.276 62.300 0.065 0.000 1.101 85 V CB -0.402 31.479 31.823 0.096 0.000 0.698 85 V HN 0.474 nan 8.190 nan 0.000 0.477 86 Q N 0.431 119.964 119.800 -0.445 0.000 2.234 86 Q HA -0.216 4.121 4.340 -0.004 0.000 0.206 86 Q C 1.810 177.533 176.000 -0.463 0.000 0.980 86 Q CA 1.957 57.354 55.803 -0.676 0.000 0.869 86 Q CB -0.910 26.850 28.738 -1.630 0.000 0.912 86 Q HN 0.606 nan 8.270 nan 0.000 0.436 87 F N -0.102 119.679 119.950 -0.280 0.000 2.811 87 F HA 0.268 4.793 4.527 -0.003 0.000 0.301 87 F C 0.502 176.153 175.800 -0.249 0.000 1.151 87 F CA -0.797 57.049 58.000 -0.256 0.000 1.412 87 F CB -0.260 38.550 39.000 -0.317 0.000 1.113 87 F HN -0.142 nan 8.300 nan 0.000 0.579 88 F N 0.545 120.556 119.950 0.100 0.000 2.371 88 F HA 0.171 4.696 4.527 -0.003 0.000 0.329 88 F C 1.122 176.961 175.800 0.065 0.000 1.107 88 F CA -1.232 56.811 58.000 0.071 0.000 1.137 88 F CB 0.095 39.114 39.000 0.032 0.000 1.214 88 F HN -0.193 nan 8.300 nan 0.000 0.536 89 N N 3.192 122.081 118.700 0.315 0.000 2.353 89 N HA -0.046 4.691 4.740 -0.004 0.000 0.248 89 N C -1.923 173.679 175.510 0.153 0.000 1.240 89 N CA -0.689 52.472 53.050 0.185 0.000 0.862 89 N CB 1.102 39.678 38.487 0.149 0.000 1.086 89 N HN 0.190 nan 8.380 nan 0.000 0.453 90 P HA -0.069 nan 4.420 nan 0.000 0.231 90 P C 1.061 178.420 177.300 0.099 0.000 1.158 90 P CA 0.730 63.888 63.100 0.096 0.000 0.763 90 P CB -0.039 31.694 31.700 0.055 0.000 0.805 91 S N -0.814 114.933 115.700 0.079 0.000 2.500 91 S HA -0.130 4.338 4.470 -0.004 0.000 0.239 91 S C 1.735 176.359 174.600 0.039 0.000 0.989 91 S CA 0.470 58.708 58.200 0.062 0.000 0.951 91 S CB -1.398 61.823 63.200 0.035 0.000 0.759 91 S HN 0.047 nan 8.310 nan 0.000 0.523 92 L N 0.923 122.158 121.223 0.020 0.000 2.187 92 L HA 0.042 4.379 4.340 -0.004 0.000 0.213 92 L C 1.930 178.790 176.870 -0.015 0.000 1.100 92 L CA 1.488 56.291 54.840 -0.062 0.000 0.765 92 L CB -0.983 41.026 42.059 -0.084 0.000 0.904 92 L HN 0.412 nan 8.230 nan 0.000 0.437 93 F N 0.203 120.115 119.950 -0.063 0.000 2.102 93 F HA -0.191 4.332 4.527 -0.007 0.000 0.298 93 F C 2.314 178.075 175.800 -0.064 0.000 1.105 93 F CA 1.837 59.803 58.000 -0.057 0.000 1.239 93 F CB -0.076 38.902 39.000 -0.036 0.000 0.991 93 F HN 0.152 nan 8.300 nan 0.000 0.474 94 E N 0.020 120.250 120.200 0.050 0.000 2.152 94 E HA -0.109 4.239 4.350 -0.004 0.000 0.192 94 E C 2.534 179.050 176.600 -0.141 0.000 0.983 94 E CA 1.170 57.529 56.400 -0.068 0.000 0.818 94 E CB -0.696 29.029 29.700 0.040 0.000 0.758 94 E HN 0.368 nan 8.360 nan 0.000 0.467 95 V N 1.186 121.024 119.914 -0.127 0.000 2.358 95 V HA -0.185 3.932 4.120 -0.004 0.000 0.246 95 V C 2.554 178.535 176.094 -0.189 0.000 1.047 95 V CA 1.088 63.298 62.300 -0.151 0.000 1.035 95 V CB -0.414 31.306 31.823 -0.173 0.000 0.658 95 V HN 0.050 nan 8.190 nan 0.000 0.452 96 V N 0.130 119.911 119.914 -0.222 0.000 2.287 96 V HA -0.331 3.787 4.120 -0.004 0.000 0.248 96 V C 2.445 178.382 176.094 -0.263 0.000 1.053 96 V CA 2.533 64.689 62.300 -0.240 0.000 1.027 96 V CB -0.651 31.024 31.823 -0.247 0.000 0.646 96 V HN 0.589 nan 8.190 nan 0.000 0.447 97 K N 0.041 120.236 120.400 -0.343 0.000 2.032 97 K HA -0.256 4.062 4.320 -0.004 0.000 0.209 97 K C 1.798 178.281 176.600 -0.196 0.000 1.048 97 K CA 2.212 58.310 56.287 -0.316 0.000 0.927 97 K CB -0.303 31.961 32.500 -0.393 0.000 0.712 97 K HN 0.458 nan 8.250 nan 0.000 0.441 98 D N 0.808 121.110 120.400 -0.163 0.000 2.104 98 D HA -0.189 4.448 4.640 -0.004 0.000 0.194 98 D C 1.919 178.158 176.300 -0.103 0.000 0.994 98 D CA 1.224 55.156 54.000 -0.113 0.000 0.830 98 D CB -0.224 40.519 40.800 -0.096 0.000 0.959 98 D HN 0.235 nan 8.370 nan 0.000 0.452 99 L N 0.080 121.232 121.223 -0.118 0.000 2.042 99 L HA -0.170 4.167 4.340 -0.004 0.000 0.210 99 L C 2.492 179.302 176.870 -0.100 0.000 1.076 99 L CA 0.758 55.538 54.840 -0.101 0.000 0.749 99 L CB -0.398 41.593 42.059 -0.114 0.000 0.893 99 L HN 0.089 nan 8.230 nan 0.000 0.432 100 L N -0.621 120.525 121.223 -0.129 0.000 2.046 100 L HA -0.214 4.124 4.340 -0.004 0.000 0.208 100 L C 2.091 178.908 176.870 -0.088 0.000 1.077 100 L CA 1.027 55.794 54.840 -0.121 0.000 0.747 100 L CB -0.652 41.316 42.059 -0.152 0.000 0.896 100 L HN 0.276 nan 8.230 nan 0.000 0.432 101 D N 0.117 120.465 120.400 -0.087 0.000 2.264 101 D HA -0.099 4.538 4.640 -0.004 0.000 0.208 101 D C 1.915 178.187 176.300 -0.047 0.000 0.966 101 D CA 0.881 54.843 54.000 -0.065 0.000 0.864 101 D CB -0.058 40.703 40.800 -0.065 0.000 0.933 101 D HN 0.307 nan 8.370 nan 0.000 0.499 102 R N -0.276 120.197 120.500 -0.046 0.000 2.320 102 R HA 0.232 4.570 4.340 -0.004 0.000 0.211 102 R C 1.070 177.359 176.300 -0.018 0.000 0.931 102 R CA 0.435 56.518 56.100 -0.028 0.000 1.071 102 R CB 0.421 30.705 30.300 -0.026 0.000 1.025 102 R HN 0.084 nan 8.270 nan 0.000 0.495 103 G N 1.625 110.411 108.800 -0.024 0.000 2.143 103 G HA2 -0.267 3.691 3.960 -0.004 0.000 0.249 103 G HA3 -0.267 3.691 3.960 -0.004 0.000 0.249 103 G C 0.118 175.021 174.900 0.004 0.000 0.981 103 G CA -0.229 44.865 45.100 -0.009 0.000 0.665 103 G HN 0.270 nan 8.290 nan 0.000 0.528 104 I N 1.795 122.357 120.570 -0.012 0.000 2.315 104 I HA 0.270 4.438 4.170 -0.004 0.000 0.291 104 I C -0.277 175.813 176.117 -0.044 0.000 1.006 104 I CA -0.926 60.373 61.300 -0.001 0.000 1.265 104 I CB 0.975 38.971 38.000 -0.007 0.000 1.387 104 I HN -0.042 nan 8.210 nan 0.000 0.475 105 D N 6.438 126.834 120.400 -0.008 0.000 2.389 105 D HA 0.212 4.850 4.640 -0.004 0.000 0.247 105 D C -0.286 175.874 176.300 -0.234 0.000 1.128 105 D CA 0.145 54.090 54.000 -0.091 0.000 0.884 105 D CB 1.804 42.687 40.800 0.137 0.000 1.194 105 D HN 0.058 nan 8.370 nan 0.000 0.441 106 V N 2.783 122.455 119.914 -0.403 0.000 2.604 106 V HA 0.485 4.603 4.120 -0.004 0.000 0.305 106 V C -0.453 175.287 176.094 -0.590 0.000 1.043 106 V CA -0.810 61.257 62.300 -0.388 0.000 0.888 106 V CB 1.358 33.015 31.823 -0.277 0.000 0.995 106 V HN 0.344 nan 8.190 nan 0.000 0.429 107 F N 2.092 121.740 119.950 -0.503 0.000 2.539 107 F HA 0.625 5.151 4.527 -0.001 0.000 0.318 107 F C -0.096 175.611 175.800 -0.155 0.000 1.135 107 F CA -0.494 57.293 58.000 -0.354 0.000 0.915 107 F CB 1.889 40.666 39.000 -0.372 0.000 1.176 107 F HN 0.375 nan 8.300 nan 0.000 0.440 108 C N 2.731 122.051 119.300 0.033 0.000 2.441 108 C HA 0.898 5.356 4.460 -0.004 0.000 0.318 108 C C -0.100 174.935 174.990 0.074 0.000 1.222 108 C CA -0.713 58.337 59.018 0.053 0.000 1.474 108 C CB 0.770 28.507 27.740 -0.005 0.000 2.125 108 C HN 0.916 nan 8.230 nan 0.000 0.479 109 A N 2.377 125.251 122.820 0.090 0.000 2.350 109 A HA 1.028 5.345 4.320 -0.004 0.000 0.324 109 A C -0.097 177.483 177.584 -0.006 0.000 1.118 109 A CA 0.025 52.097 52.037 0.059 0.000 0.783 109 A CB 1.282 20.333 19.000 0.085 0.000 1.236 109 A HN 1.503 nan 8.150 nan 0.000 0.457 110 G N -0.117 108.652 108.800 -0.052 0.000 2.506 110 G HA2 0.501 4.459 3.960 -0.004 0.000 0.292 110 G HA3 0.501 4.459 3.960 -0.004 0.000 0.292 110 G C -1.346 173.455 174.900 -0.165 0.000 1.425 110 G CA -0.900 44.105 45.100 -0.158 0.000 0.788 110 G HN 0.743 nan 8.290 nan 0.000 0.490 111 L N 1.113 122.164 121.223 -0.285 0.000 2.416 111 L HA 0.218 4.556 4.340 -0.004 0.000 0.272 111 L C 1.303 178.162 176.870 -0.018 0.000 1.161 111 L CA -0.574 54.170 54.840 -0.159 0.000 0.845 111 L CB 0.974 42.921 42.059 -0.187 0.000 1.119 111 L HN 0.830 nan 8.230 nan 0.000 0.464 112 D N 2.534 122.973 120.400 0.066 0.000 2.183 112 D HA 0.013 4.651 4.640 -0.004 0.000 0.205 112 D C 0.310 176.710 176.300 0.167 0.000 0.962 112 D CA 0.910 54.970 54.000 0.101 0.000 0.849 112 D CB 0.124 40.945 40.800 0.034 0.000 0.978 112 D HN 0.263 nan 8.370 nan 0.000 0.488 113 L N 0.432 121.743 121.223 0.147 0.000 2.370 113 L HA 0.416 4.753 4.340 -0.004 0.000 0.266 113 L C 0.311 177.142 176.870 -0.065 0.000 1.002 113 L CA -1.128 53.706 54.840 -0.009 0.000 0.818 113 L CB 2.226 44.242 42.059 -0.073 0.000 1.325 113 L HN -0.071 nan 8.230 nan 0.000 0.418 114 T N -3.598 110.691 114.554 -0.441 0.000 2.813 114 T HA 0.078 4.426 4.350 -0.004 0.000 0.297 114 T C 1.202 175.845 174.700 -0.094 0.000 1.036 114 T CA 0.184 62.040 62.100 -0.407 0.000 1.044 114 T CB 0.543 69.052 68.868 -0.598 0.000 0.993 114 T HN 0.832 nan 8.240 nan 0.000 0.535 115 H N 0.003 119.098 119.070 0.042 0.000 2.539 115 H HA 0.043 4.597 4.556 -0.004 0.000 0.292 115 H C 1.397 176.846 175.328 0.201 0.000 1.069 115 H CA 1.268 57.427 56.048 0.185 0.000 1.244 115 H CB -0.257 29.713 29.762 0.347 0.000 1.365 115 H HN 0.642 nan 8.280 nan 0.000 0.575 116 K N 0.176 120.386 120.400 -0.317 0.000 2.372 116 K HA 0.084 4.402 4.320 -0.004 0.000 0.200 116 K C 0.025 176.557 176.600 -0.115 0.000 1.022 116 K CA 0.169 56.344 56.287 -0.187 0.000 1.125 116 K CB 0.529 32.837 32.500 -0.321 0.000 0.855 116 K HN 0.303 nan 8.250 nan 0.000 0.524 117 Q N 0.802 120.509 119.800 -0.154 0.000 2.494 117 Q HA -0.181 4.157 4.340 -0.004 0.000 0.266 117 Q C -0.958 174.935 176.000 -0.177 0.000 1.053 117 Q CA 0.290 55.977 55.803 -0.194 0.000 1.029 117 Q CB -1.128 27.462 28.738 -0.246 0.000 1.423 117 Q HN 0.378 nan 8.270 nan 0.000 0.516 118 N N 0.986 119.557 118.700 -0.216 0.000 2.509 118 N HA 0.363 5.100 4.740 -0.004 0.000 0.287 118 N C -2.559 172.802 175.510 -0.249 0.000 1.121 118 N CA -1.521 51.404 53.050 -0.208 0.000 0.977 118 N CB 0.892 39.252 38.487 -0.211 0.000 1.167 118 N HN -0.092 nan 8.380 nan 0.000 0.476 119 P HA 0.100 nan 4.420 nan 0.000 0.268 119 P C -0.443 176.773 177.300 -0.139 0.000 1.204 119 P CA 0.111 63.142 63.100 -0.113 0.000 0.768 119 P CB 0.143 31.808 31.700 -0.057 0.000 0.842 120 F N 2.173 122.090 119.950 -0.054 0.000 2.466 120 F HA 0.067 4.591 4.527 -0.005 0.000 0.363 120 F C 1.927 177.705 175.800 -0.037 0.000 1.109 120 F CA 0.362 58.331 58.000 -0.051 0.000 1.161 120 F CB 0.124 39.072 39.000 -0.087 0.000 1.117 120 F HN 0.482 nan 8.300 nan 0.000 0.539 121 E N 1.728 122.022 120.200 0.157 0.000 2.070 121 E HA -0.229 4.119 4.350 -0.004 0.000 0.197 121 E C 1.544 178.190 176.600 0.076 0.000 1.004 121 E CA 2.104 58.551 56.400 0.078 0.000 0.805 121 E CB 0.202 29.935 29.700 0.053 0.000 0.744 121 E HN 0.709 nan 8.360 nan 0.000 0.451 122 T N 0.027 114.644 114.554 0.105 0.000 2.777 122 T HA -0.117 4.230 4.350 -0.004 0.000 0.266 122 T C 1.882 176.627 174.700 0.075 0.000 1.040 122 T CA 1.736 63.891 62.100 0.091 0.000 1.141 122 T CB -0.474 68.460 68.868 0.110 0.000 0.868 122 T HN 0.272 nan 8.240 nan 0.000 0.444 123 T N 2.164 116.754 114.554 0.060 0.000 2.746 123 T HA -0.016 4.332 4.350 -0.004 0.000 0.267 123 T C 2.432 177.161 174.700 0.048 0.000 1.039 123 T CA 1.078 63.200 62.100 0.037 0.000 1.142 123 T CB -0.615 68.262 68.868 0.014 0.000 0.866 123 T HN 0.426 nan 8.240 nan 0.000 0.444 124 A N 1.821 124.673 122.820 0.054 0.000 1.873 124 A HA -0.079 4.238 4.320 -0.004 0.000 0.218 124 A C 2.342 179.939 177.584 0.021 0.000 1.193 124 A CA 1.486 53.539 52.037 0.027 0.000 0.629 124 A CB -1.042 17.965 19.000 0.011 0.000 0.826 124 A HN 0.488 nan 8.150 nan 0.000 0.447 125 L N -0.843 120.389 121.223 0.015 0.000 2.042 125 L HA -0.200 4.138 4.340 -0.004 0.000 0.210 125 L C 2.577 179.569 176.870 0.203 0.000 1.076 125 L CA 1.175 56.013 54.840 -0.003 0.000 0.749 125 L CB -0.671 41.343 42.059 -0.075 0.000 0.893 125 L HN 0.378 nan 8.230 nan 0.000 0.432 126 L N -0.563 120.766 121.223 0.176 0.000 2.141 126 L HA -0.205 4.133 4.340 -0.004 0.000 0.209 126 L C 2.504 179.419 176.870 0.076 0.000 1.094 126 L CA 0.935 55.859 54.840 0.140 0.000 0.763 126 L CB -0.374 41.723 42.059 0.062 0.000 0.908 126 L HN 0.251 nan 8.230 nan 0.000 0.437 127 L N -0.517 120.738 121.223 0.054 0.000 2.083 127 L HA -0.187 4.150 4.340 -0.004 0.000 0.209 127 L C 2.780 179.672 176.870 0.036 0.000 1.083 127 L CA 1.498 56.354 54.840 0.027 0.000 0.752 127 L CB -0.530 41.539 42.059 0.017 0.000 0.899 127 L HN 0.363 nan 8.230 nan 0.000 0.433 128 S N -0.544 115.195 115.700 0.065 0.000 2.428 128 S HA -0.130 4.338 4.470 -0.004 0.000 0.230 128 S C 1.826 176.490 174.600 0.107 0.000 1.014 128 S CA 0.580 58.822 58.200 0.069 0.000 0.957 128 S CB -0.391 62.842 63.200 0.054 0.000 0.784 128 S HN 0.255 nan 8.310 nan 0.000 0.499 129 L N 1.878 123.195 121.223 0.156 0.000 2.270 129 L HA 0.432 4.770 4.340 -0.004 0.000 0.210 129 L C 1.330 178.183 176.870 -0.028 0.000 1.104 129 L CA 0.428 55.313 54.840 0.075 0.000 0.804 129 L CB -1.055 40.995 42.059 -0.015 0.000 0.937 129 L HN 0.363 nan 8.230 nan 0.000 0.450 130 A N -0.362 122.439 122.820 -0.032 0.000 2.531 130 A HA -0.026 4.292 4.320 -0.004 0.000 0.236 130 A C 1.031 178.568 177.584 -0.077 0.000 1.062 130 A CA 0.417 52.406 52.037 -0.080 0.000 0.760 130 A CB -0.111 18.846 19.000 -0.071 0.000 0.995 130 A HN 0.465 nan 8.150 nan 0.000 0.501 131 D N 0.501 120.834 120.400 -0.112 0.000 2.162 131 D HA -0.003 4.634 4.640 -0.004 0.000 0.203 131 D C 0.071 176.326 176.300 -0.076 0.000 0.967 131 D CA 1.516 55.461 54.000 -0.091 0.000 0.840 131 D CB 0.209 40.941 40.800 -0.113 0.000 0.972 131 D HN 0.574 nan 8.370 nan 0.000 0.482 132 T N 0.567 115.061 114.554 -0.099 0.000 2.886 132 T HA 0.445 4.792 4.350 -0.004 0.000 0.292 132 T C -0.487 174.178 174.700 -0.058 0.000 1.012 132 T CA -0.583 61.477 62.100 -0.066 0.000 0.982 132 T CB 3.140 71.966 68.868 -0.070 0.000 1.018 132 T HN -0.325 nan 8.240 nan 0.000 0.451 133 V N 3.890 123.794 119.914 -0.017 0.000 2.444 133 V HA 0.519 4.637 4.120 -0.004 0.000 0.294 133 V C -0.584 175.529 176.094 0.032 0.000 1.022 133 V CA -0.784 61.516 62.300 -0.000 0.000 0.850 133 V CB 1.513 33.336 31.823 -0.000 0.000 0.992 133 V HN 0.790 nan 8.190 nan 0.000 0.426 134 I N 5.383 125.986 120.570 0.055 0.000 2.328 134 I HA 0.432 4.600 4.170 -0.004 0.000 0.287 134 I C 0.065 176.224 176.117 0.070 0.000 1.012 134 I CA -0.619 60.734 61.300 0.088 0.000 1.195 134 I CB 1.203 39.297 38.000 0.157 0.000 1.350 134 I HN 0.327 nan 8.210 nan 0.000 0.464 135 K N 6.787 127.218 120.400 0.053 0.000 2.248 135 K HA 0.385 4.702 4.320 -0.004 0.000 0.281 135 K C -0.469 176.157 176.600 0.042 0.000 1.054 135 K CA -0.672 55.636 56.287 0.035 0.000 0.903 135 K CB 1.380 33.889 32.500 0.014 0.000 1.077 135 K HN 0.372 nan 8.250 nan 0.000 0.474 136 K N 2.841 123.268 120.400 0.046 0.000 2.123 136 K HA 0.394 4.711 4.320 -0.004 0.000 0.259 136 K C 0.061 176.677 176.600 0.028 0.000 0.960 136 K CA -0.611 55.714 56.287 0.063 0.000 0.872 136 K CB 1.833 34.385 32.500 0.087 0.000 1.079 136 K HN 0.355 nan 8.250 nan 0.000 0.440 137 K N 0.641 121.053 120.400 0.021 0.000 2.267 137 K HA 0.656 4.973 4.320 -0.004 0.000 0.246 137 K C -0.584 176.080 176.600 0.106 0.000 0.954 137 K CA -0.813 55.434 56.287 -0.067 0.000 0.824 137 K CB 2.197 34.433 32.500 -0.441 0.000 1.167 137 K HN 0.693 nan 8.250 nan 0.000 0.431 138 A N 1.209 124.096 122.820 0.111 0.000 2.309 138 A HA 0.570 4.887 4.320 -0.004 0.000 0.317 138 A C -0.610 177.127 177.584 0.255 0.000 1.134 138 A CA -0.688 51.483 52.037 0.223 0.000 0.866 138 A CB 0.912 20.043 19.000 0.219 0.000 1.329 138 A HN 0.397 nan 8.150 nan 0.000 0.477 139 V N 0.380 120.452 119.914 0.263 0.000 2.555 139 V HA 0.140 4.257 4.120 -0.004 0.000 0.286 139 V C 0.662 176.864 176.094 0.180 0.000 1.044 139 V CA -0.486 61.944 62.300 0.217 0.000 1.026 139 V CB 0.684 32.598 31.823 0.153 0.000 0.981 139 V HN 0.914 nan 8.190 nan 0.000 0.480 140 C N 6.050 125.439 119.300 0.148 0.000 2.633 140 C HA 0.043 4.500 4.460 -0.004 0.000 0.415 140 C C 2.027 177.107 174.990 0.149 0.000 1.393 140 C CA -0.189 58.918 59.018 0.148 0.000 1.700 140 C CB -1.024 26.783 27.740 0.111 0.000 2.541 140 C HN 1.044 nan 8.230 nan 0.000 0.603 141 H N 3.852 122.979 119.070 0.094 0.000 2.389 141 H HA -0.068 4.485 4.556 -0.004 0.000 0.299 141 H C 2.328 177.686 175.328 0.050 0.000 1.081 141 H CA 2.235 58.323 56.048 0.068 0.000 1.345 141 H CB 0.111 29.920 29.762 0.078 0.000 1.393 141 H HN 0.796 nan 8.280 nan 0.000 0.520 142 R N -0.691 119.900 120.500 0.153 0.000 2.100 142 R HA -0.052 4.286 4.340 -0.004 0.000 0.220 142 R C 2.587 178.908 176.300 0.035 0.000 1.091 142 R CA 1.098 57.249 56.100 0.085 0.000 0.986 142 R CB -0.314 30.047 30.300 0.102 0.000 0.888 142 R HN 0.256 nan 8.270 nan 0.000 0.444 143 C N -1.030 118.300 119.300 0.050 0.000 2.524 143 C HA 0.317 4.775 4.460 -0.004 0.000 0.284 143 C C 1.678 176.688 174.990 0.032 0.000 1.346 143 C CA 0.954 59.998 59.018 0.044 0.000 1.739 143 C CB -0.213 27.565 27.740 0.063 0.000 2.119 143 C HN 0.786 nan 8.230 nan 0.000 0.501 144 G N 0.805 109.625 108.800 0.033 0.000 2.179 144 G HA2 -0.186 3.771 3.960 -0.004 0.000 0.260 144 G HA3 -0.186 3.771 3.960 -0.004 0.000 0.260 144 G C -0.116 174.819 174.900 0.060 0.000 0.977 144 G CA 0.446 45.562 45.100 0.028 0.000 0.641 144 G HN 0.670 nan 8.290 nan 0.000 0.533 145 E N -0.741 119.504 120.200 0.075 0.000 2.319 145 E HA 0.371 4.719 4.350 -0.004 0.000 0.268 145 E C -0.444 176.251 176.600 0.159 0.000 1.050 145 E CA -0.975 55.484 56.400 0.100 0.000 0.878 145 E CB 0.971 30.716 29.700 0.074 0.000 1.066 145 E HN 0.186 nan 8.360 nan 0.000 0.406 146 Y N 4.243 124.563 120.300 0.034 0.000 2.623 146 Y HA 0.059 4.607 4.550 -0.004 0.000 0.341 146 Y C -0.061 175.864 175.900 0.042 0.000 1.292 146 Y CA -0.371 57.753 58.100 0.040 0.000 1.840 146 Y CB -0.827 37.653 38.460 0.033 0.000 1.865 146 Y HN 0.410 nan 8.280 nan 0.000 0.440 147 N N 1.753 120.404 118.700 -0.082 0.000 2.073 147 N HA 0.157 4.894 4.740 -0.004 0.000 0.227 147 N C -0.654 174.815 175.510 -0.068 0.000 1.367 147 N CA 0.139 53.108 53.050 -0.135 0.000 0.775 147 N CB -0.493 37.965 38.487 -0.049 0.000 1.234 147 N HN 0.295 nan 8.380 nan 0.000 0.512 148 A N 0.513 123.323 122.820 -0.018 0.000 2.409 148 A HA 0.546 4.864 4.320 -0.004 0.000 0.262 148 A C 1.084 178.671 177.584 0.004 0.000 1.113 148 A CA 0.479 52.539 52.037 0.038 0.000 0.790 148 A CB 0.280 19.346 19.000 0.110 0.000 1.046 148 A HN 0.441 nan 8.150 nan 0.000 0.496 149 T N -0.129 114.430 114.554 0.007 0.000 3.016 149 T HA 0.413 4.761 4.350 -0.004 0.000 0.271 149 T C 0.151 174.846 174.700 -0.009 0.000 0.968 149 T CA -0.003 62.087 62.100 -0.016 0.000 0.891 149 T CB -0.462 68.383 68.868 -0.039 0.000 1.149 149 T HN 0.384 nan 8.240 nan 0.000 0.524 150 L N 1.393 122.627 121.223 0.019 0.000 2.341 150 L HA 0.700 5.037 4.340 -0.004 0.000 0.267 150 L C -0.640 176.300 176.870 0.117 0.000 1.009 150 L CA -1.035 53.814 54.840 0.015 0.000 0.819 150 L CB 2.382 44.390 42.059 -0.086 0.000 1.323 150 L HN -0.037 nan 8.230 nan 0.000 0.425 151 T N 2.318 116.957 114.554 0.142 0.000 2.855 151 T HA 0.649 4.997 4.350 -0.004 0.000 0.281 151 T C -0.991 173.939 174.700 0.384 0.000 1.007 151 T CA -0.414 61.817 62.100 0.218 0.000 1.009 151 T CB 2.059 71.004 68.868 0.129 0.000 0.983 151 T HN 0.220 nan 8.240 nan 0.000 0.455 152 L N 4.032 125.482 121.223 0.378 0.000 2.409 152 L HA 0.673 5.010 4.340 -0.004 0.000 0.272 152 L C -0.402 176.606 176.870 0.231 0.000 0.980 152 L CA -0.182 54.854 54.840 0.327 0.000 0.826 152 L CB 0.898 43.044 42.059 0.145 0.000 1.268 152 L HN 0.886 nan 8.230 nan 0.000 0.407 169 Y N 2.678 123.004 120.300 0.042 0.000 2.487 169 Y HA 0.672 5.220 4.550 -0.003 0.000 0.337 169 Y C -0.067 175.921 175.900 0.146 0.000 1.076 169 Y CA -0.852 57.290 58.100 0.070 0.000 1.115 169 Y CB 1.838 40.344 38.460 0.077 0.000 1.235 169 Y HN 0.383 nan 8.280 nan 0.000 0.468 170 I N 1.494 122.237 120.570 0.289 0.000 2.656 170 I HA 0.628 4.796 4.170 -0.004 0.000 0.292 170 I C -1.091 175.190 176.117 0.274 0.000 1.144 170 I CA -0.819 60.563 61.300 0.137 0.000 1.038 170 I CB 1.671 39.573 38.000 -0.163 0.000 1.244 170 I HN 0.743 nan 8.210 nan 0.000 0.420 171 A N 6.616 129.647 122.820 0.352 0.000 2.301 171 A HA 0.800 5.117 4.320 -0.004 0.000 0.312 171 A C -0.791 176.945 177.584 0.252 0.000 1.182 171 A CA -0.354 51.858 52.037 0.292 0.000 0.826 171 A CB 0.880 20.073 19.000 0.321 0.000 1.134 171 A HN 0.618 nan 8.150 nan 0.000 0.501 172 V N -0.246 119.798 119.914 0.216 0.000 3.114 172 V HA 0.684 4.802 4.120 -0.004 0.000 0.308 172 V C 0.294 176.480 176.094 0.153 0.000 1.168 172 V CA -0.956 61.463 62.300 0.199 0.000 1.015 172 V CB 0.472 32.434 31.823 0.231 0.000 1.050 172 V HN 1.506 nan 8.190 nan 0.000 0.433 173 C N 1.880 121.253 119.300 0.123 0.000 2.563 173 C HA 0.597 5.054 4.460 -0.004 0.000 0.358 173 C C 1.969 177.020 174.990 0.102 0.000 1.336 173 C CA 0.092 59.158 59.018 0.080 0.000 2.454 173 C CB 0.533 28.308 27.740 0.058 0.000 2.448 173 C HN 1.211 nan 8.230 nan 0.000 0.670 174 R N 0.378 120.911 120.500 0.056 0.000 2.096 174 R HA -0.103 4.235 4.340 -0.004 0.000 0.235 174 R C 1.549 177.911 176.300 0.104 0.000 1.127 174 R CA 2.198 58.331 56.100 0.054 0.000 0.968 174 R CB -0.389 29.910 30.300 -0.001 0.000 0.861 174 R HN 0.847 nan 8.270 nan 0.000 0.440 175 D N -0.029 120.419 120.400 0.079 0.000 2.117 175 D HA -0.152 4.486 4.640 -0.004 0.000 0.197 175 D C 1.874 178.231 176.300 0.096 0.000 0.987 175 D CA 1.330 55.376 54.000 0.076 0.000 0.829 175 D CB -0.387 40.444 40.800 0.052 0.000 0.961 175 D HN 0.323 nan 8.370 nan 0.000 0.460 176 C N -0.033 119.332 119.300 0.108 0.000 2.457 176 C HA -0.087 4.371 4.460 -0.004 0.000 0.278 176 C C 2.472 177.534 174.990 0.119 0.000 1.309 176 C CA -0.338 58.741 59.018 0.102 0.000 1.735 176 C CB -1.172 26.630 27.740 0.103 0.000 1.992 176 C HN 0.359 nan 8.230 nan 0.000 0.493 177 Y N 2.787 123.115 120.300 0.047 0.000 2.181 177 Y HA -0.246 4.302 4.550 -0.003 0.000 0.284 177 Y C 2.234 178.154 175.900 0.034 0.000 1.179 177 Y CA 2.011 60.138 58.100 0.045 0.000 1.179 177 Y CB -0.306 38.178 38.460 0.041 0.000 0.973 177 Y HN 0.380 nan 8.280 nan 0.000 0.519 178 N N -1.344 117.480 118.700 0.207 0.000 2.416 178 N HA -0.073 4.665 4.740 -0.004 0.000 0.177 178 N C 1.594 177.129 175.510 0.042 0.000 1.036 178 N CA 1.473 54.598 53.050 0.126 0.000 0.901 178 N CB -0.317 38.249 38.487 0.130 0.000 0.976 178 N HN 0.349 nan 8.380 nan 0.000 0.444 179 T N 1.102 115.676 114.554 0.033 0.000 2.942 179 T HA 0.130 4.478 4.350 -0.004 0.000 0.265 179 T C 1.995 176.687 174.700 -0.013 0.000 1.062 179 T CA 0.499 62.608 62.100 0.014 0.000 1.139 179 T CB 0.125 69.008 68.868 0.026 0.000 0.883 179 T HN 0.125 nan 8.240 nan 0.000 0.468 180 L N 0.098 121.295 121.223 -0.043 0.000 2.375 180 L HA 0.311 4.649 4.340 -0.004 0.000 0.215 180 L C 1.141 177.936 176.870 -0.125 0.000 1.108 180 L CA 0.301 55.096 54.840 -0.075 0.000 0.830 180 L CB -0.298 41.711 42.059 -0.082 0.000 0.959 180 L HN 0.230 nan 8.230 nan 0.000 0.457 181 K N 0.000 120.298 120.400 -0.170 0.000 2.780 181 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 181 K CA 0.000 56.180 56.287 -0.178 0.000 0.838 181 K CB 0.000 nan 32.500 nan 0.000 1.064 181 K HN 0.000 nan 8.250 nan 0.000 0.543