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 2x25_1_B DATA FIRST_RESID -3 DATA SEQUENCE HHHHHVNPTV FFDIAVDGEP LGRVSFELFA DKVPKTAENF RALSTGEKGF DATA SEQUENCE GYKGSCFHRI IPGFMCQGGD FTRHNGTGGK SIYGEKFEDE NFILKHTGPG DATA SEQUENCE ILSMANAGPN TNGSQFFICT AKTKWLDGXH VVFGKVKEGM NIVEAMERFG DATA SEQUENCE SRNGKTSKKI TIADCGQL 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 -3 H HA 0.000 nan 4.556 nan 0.000 0.296 -3 H C 0.000 175.266 175.328 -0.104 0.000 0.993 -3 H CA 0.000 56.028 56.048 -0.034 0.000 1.023 -3 H CB 0.000 29.702 29.762 -0.100 0.000 1.292 -2 H N 0.465 119.656 119.070 0.201 0.000 2.551 -2 H HA 0.091 4.672 4.556 0.041 0.000 0.266 -2 H C 0.334 175.681 175.328 0.033 0.000 0.964 -2 H CA 0.380 56.484 56.048 0.092 0.000 1.180 -2 H CB 0.540 30.317 29.762 0.025 0.000 1.408 -2 H HN 0.414 nan 8.280 nan 0.000 0.563 -1 H N 1.578 120.654 119.070 0.010 0.000 2.707 -1 H HA 0.005 4.586 4.556 0.041 0.000 0.359 -1 H C 0.441 175.671 175.328 -0.163 0.000 1.113 -1 H CA -0.384 55.583 56.048 -0.134 0.000 1.422 -1 H CB 0.915 30.587 29.762 -0.150 0.000 1.443 -1 H HN 0.428 nan 8.280 nan 0.000 0.591 0 H N -0.328 118.746 119.070 0.007 0.000 2.836 0 H HA 0.005 4.586 4.556 0.042 0.000 0.368 0 H C -0.411 174.772 175.328 -0.241 0.000 1.164 0 H CA -0.311 55.688 56.048 -0.081 0.000 1.425 0 H CB -0.146 29.612 29.762 -0.006 0.000 1.414 0 H HN 0.537 nan 8.280 nan 0.000 0.614 1 H N 0.005 119.254 119.070 0.298 0.000 3.001 1 H HA 0.300 4.880 4.556 0.041 0.000 0.334 1 H C -0.307 175.161 175.328 0.233 0.000 1.034 1 H CA 0.669 56.838 56.048 0.201 0.000 1.420 1 H CB 0.296 30.126 29.762 0.112 0.000 1.405 1 H HN 0.398 nan 8.280 nan 0.000 0.593 2 V N 4.175 124.213 119.914 0.206 0.000 2.604 2 V HA 0.113 4.258 4.120 0.041 0.000 0.305 2 V C 0.044 176.242 176.094 0.173 0.000 1.043 2 V CA -1.256 61.159 62.300 0.192 0.000 0.888 2 V CB 1.759 33.679 31.823 0.162 0.000 0.995 2 V HN 0.802 nan 8.190 nan 0.000 0.429 3 N N 5.125 123.917 118.700 0.154 0.000 2.412 3 N HA 0.149 4.913 4.740 0.041 0.000 0.258 3 N C -2.393 173.184 175.510 0.110 0.000 1.236 3 N CA -0.797 52.338 53.050 0.141 0.000 0.882 3 N CB 0.478 39.062 38.487 0.161 0.000 1.066 3 N HN 0.418 nan 8.380 nan 0.000 0.465 4 P HA 0.125 nan 4.420 nan 0.000 0.272 4 P C -0.524 176.820 177.300 0.075 0.000 1.223 4 P CA -0.065 63.087 63.100 0.087 0.000 0.784 4 P CB 0.548 32.300 31.700 0.087 0.000 0.923 5 T N 1.226 115.830 114.554 0.084 0.000 2.779 5 T HA 0.490 4.865 4.350 0.041 0.000 0.280 5 T C -0.023 174.759 174.700 0.138 0.000 0.987 5 T CA -0.461 61.695 62.100 0.093 0.000 0.966 5 T CB 0.785 69.700 68.868 0.079 0.000 0.933 5 T HN 0.330 nan 8.240 nan 0.000 0.442 6 V N 1.244 121.264 119.914 0.177 0.000 2.960 6 V HA 0.989 5.134 4.120 0.041 0.000 0.315 6 V C -0.980 175.266 176.094 0.254 0.000 1.087 6 V CA -1.437 60.976 62.300 0.189 0.000 0.982 6 V CB 1.610 33.528 31.823 0.158 0.000 1.039 6 V HN 0.790 nan 8.190 nan 0.000 0.437 7 F N 0.523 120.569 119.950 0.160 0.000 2.577 7 F HA 0.938 5.489 4.527 0.040 0.000 0.318 7 F C -1.692 174.339 175.800 0.384 0.000 1.065 7 F CA -1.443 56.640 58.000 0.138 0.000 0.929 7 F CB 1.817 40.866 39.000 0.081 0.000 1.237 7 F HN 0.415 nan 8.300 nan 0.000 0.468 8 F N 1.234 121.383 119.950 0.333 0.000 2.482 8 F HA 0.391 4.943 4.527 0.041 0.000 0.331 8 F C -0.585 175.430 175.800 0.359 0.000 1.115 8 F CA -1.600 56.574 58.000 0.290 0.000 0.955 8 F CB 1.548 40.770 39.000 0.369 0.000 1.136 8 F HN 0.434 nan 8.300 nan 0.000 0.452 9 D N 3.980 124.695 120.400 0.526 0.000 2.359 9 D HA 0.304 4.968 4.640 0.041 0.000 0.230 9 D C 0.122 176.571 176.300 0.249 0.000 1.118 9 D CA -0.046 54.157 54.000 0.338 0.000 0.844 9 D CB 1.220 42.199 40.800 0.298 0.000 1.059 9 D HN 0.096 nan 8.370 nan 0.000 0.493 10 I N 1.636 122.336 120.570 0.216 0.000 2.440 10 I HA 0.509 4.704 4.170 0.041 0.000 0.294 10 I C 0.586 176.772 176.117 0.115 0.000 0.995 10 I CA -0.840 60.566 61.300 0.177 0.000 1.306 10 I CB 1.042 39.139 38.000 0.162 0.000 1.407 10 I HN 0.242 nan 8.210 nan 0.000 0.501 11 A N 6.057 128.933 122.820 0.094 0.000 2.380 11 A HA 0.795 5.140 4.320 0.041 0.000 0.315 11 A C -0.998 176.598 177.584 0.020 0.000 1.101 11 A CA -0.513 51.554 52.037 0.050 0.000 0.771 11 A CB 1.755 20.780 19.000 0.041 0.000 1.287 11 A HN 0.393 nan 8.150 nan 0.000 0.436 12 V N 2.231 122.126 119.914 -0.032 0.000 2.407 12 V HA 0.357 4.502 4.120 0.041 0.000 0.291 12 V C -0.617 175.401 176.094 -0.128 0.000 1.018 12 V CA -0.361 61.861 62.300 -0.129 0.000 0.842 12 V CB 1.042 32.722 31.823 -0.240 0.000 0.996 12 V HN 0.991 nan 8.190 nan 0.000 0.426 13 D N 4.451 124.783 120.400 -0.114 0.000 2.701 13 D HA -0.207 4.458 4.640 0.041 0.000 0.235 13 D C 1.415 177.687 176.300 -0.047 0.000 1.155 13 D CA 1.869 55.821 54.000 -0.080 0.000 0.649 13 D CB -1.014 39.725 40.800 -0.102 0.000 1.050 13 D HN 1.392 nan 8.370 nan 0.000 0.425 14 G N -0.440 108.344 108.800 -0.028 0.000 2.234 14 G HA2 -0.374 3.611 3.960 0.041 0.000 0.260 14 G HA3 -0.374 3.611 3.960 0.041 0.000 0.260 14 G C 0.181 175.078 174.900 -0.006 0.000 0.987 14 G CA 0.639 45.732 45.100 -0.011 0.000 0.625 14 G HN 0.564 nan 8.290 nan 0.000 0.532 15 E N 1.999 122.189 120.200 -0.016 0.000 2.167 15 E HA 0.562 4.937 4.350 0.041 0.000 0.284 15 E C -2.252 174.352 176.600 0.007 0.000 1.016 15 E CA -2.358 54.038 56.400 -0.007 0.000 0.817 15 E CB 0.866 30.556 29.700 -0.017 0.000 1.080 15 E HN 0.181 nan 8.360 nan 0.000 0.397 16 P HA -0.046 nan 4.420 nan 0.000 0.264 16 P C -0.368 176.954 177.300 0.036 0.000 1.193 16 P CA 0.036 63.156 63.100 0.034 0.000 0.763 16 P CB 0.721 32.440 31.700 0.033 0.000 0.810 17 L N 3.631 124.884 121.223 0.050 0.000 2.356 17 L HA 0.559 4.924 4.340 0.041 0.000 0.193 17 L C 0.908 177.809 176.870 0.053 0.000 1.087 17 L CA 1.827 56.701 54.840 0.056 0.000 0.817 17 L CB -0.515 41.587 42.059 0.072 0.000 1.035 17 L HN 0.602 nan 8.230 nan 0.000 0.482 18 G N -0.896 107.942 108.800 0.063 0.000 2.317 18 G HA2 0.249 4.234 3.960 0.041 0.000 0.293 18 G HA3 0.249 4.234 3.960 0.041 0.000 0.293 18 G C -1.634 173.313 174.900 0.079 0.000 1.287 18 G CA -0.688 44.443 45.100 0.052 0.000 0.850 18 G HN 0.204 nan 8.290 nan 0.000 0.515 19 R N -0.359 120.175 120.500 0.056 0.000 2.445 19 R HA 0.690 5.055 4.340 0.041 0.000 0.308 19 R C -1.093 175.219 176.300 0.021 0.000 0.961 19 R CA -0.503 55.648 56.100 0.084 0.000 0.862 19 R CB 1.805 32.121 30.300 0.027 0.000 1.144 19 R HN 0.398 nan 8.270 nan 0.000 0.447 20 V N 3.130 123.057 119.914 0.022 0.000 2.459 20 V HA 0.409 4.553 4.120 0.041 0.000 0.295 20 V C -0.335 175.523 176.094 -0.393 0.000 1.029 20 V CA -0.592 61.570 62.300 -0.231 0.000 0.874 20 V CB 1.761 33.418 31.823 -0.277 0.000 0.985 20 V HN 0.814 nan 8.190 nan 0.000 0.438 21 S N 3.925 119.334 115.700 -0.485 0.000 2.537 21 S HA 0.853 5.348 4.470 0.041 0.000 0.301 21 S C -0.997 173.195 174.600 -0.680 0.000 1.092 21 S CA -0.357 57.602 58.200 -0.401 0.000 1.048 21 S CB 1.304 64.429 63.200 -0.125 0.000 1.053 21 S HN 0.460 nan 8.310 nan 0.000 0.501 22 F N 0.950 120.820 119.950 -0.133 0.000 2.565 22 F HA 0.427 4.975 4.527 0.035 0.000 0.313 22 F C 0.270 175.953 175.800 -0.195 0.000 1.091 22 F CA -0.872 56.994 58.000 -0.224 0.000 0.915 22 F CB 1.340 40.132 39.000 -0.346 0.000 1.208 22 F HN 0.495 nan 8.300 nan 0.000 0.453 23 E N 3.599 123.753 120.200 -0.076 0.000 2.259 23 E HA 0.480 4.855 4.350 0.041 0.000 0.281 23 E C -1.455 174.906 176.600 -0.399 0.000 1.027 23 E CA -0.400 55.912 56.400 -0.146 0.000 0.838 23 E CB 0.845 30.488 29.700 -0.095 0.000 1.066 23 E HN 0.615 nan 8.360 nan 0.000 0.401 24 L N 4.774 125.846 121.223 -0.252 0.000 2.307 24 L HA 0.329 4.694 4.340 0.041 0.000 0.284 24 L C -0.524 176.273 176.870 -0.121 0.000 1.023 24 L CA -0.964 53.704 54.840 -0.288 0.000 0.810 24 L CB 0.891 42.931 42.059 -0.032 0.000 1.231 24 L HN 0.642 nan 8.230 nan 0.000 0.423 25 F N 2.125 122.096 119.950 0.034 0.000 2.669 25 F HA 0.207 4.753 4.527 0.033 0.000 0.353 25 F C 1.458 177.287 175.800 0.047 0.000 1.192 25 F CA -0.557 57.459 58.000 0.027 0.000 1.317 25 F CB -0.503 38.496 39.000 -0.001 0.000 1.652 25 F HN 0.588 nan 8.300 nan 0.000 0.608 26 A N 0.583 123.520 122.820 0.194 0.000 2.019 26 A HA -0.219 4.126 4.320 0.041 0.000 0.219 26 A C 2.171 179.813 177.584 0.097 0.000 1.164 26 A CA 1.794 53.904 52.037 0.122 0.000 0.644 26 A CB -0.487 18.570 19.000 0.095 0.000 0.805 26 A HN 0.535 nan 8.150 nan 0.000 0.449 27 D N -0.303 120.166 120.400 0.115 0.000 2.218 27 D HA -0.154 4.511 4.640 0.041 0.000 0.204 27 D C 1.445 177.772 176.300 0.045 0.000 0.976 27 D CA 1.298 55.340 54.000 0.070 0.000 0.853 27 D CB -0.182 40.655 40.800 0.063 0.000 0.939 27 D HN 0.355 nan 8.370 nan 0.000 0.481 28 K N 0.029 120.468 120.400 0.066 0.000 2.329 28 K HA 0.146 4.491 4.320 0.041 0.000 0.198 28 K C 0.796 177.425 176.600 0.048 0.000 1.085 28 K CA 0.537 56.846 56.287 0.037 0.000 0.961 28 K CB 1.527 34.035 32.500 0.012 0.000 0.971 28 K HN 0.256 nan 8.250 nan 0.000 0.502 29 V N 0.076 120.044 119.914 0.090 0.000 2.462 29 V HA 0.262 4.407 4.120 0.041 0.000 0.257 29 V C -2.259 173.877 176.094 0.070 0.000 0.944 29 V CA -1.397 60.950 62.300 0.078 0.000 0.903 29 V CB 1.351 33.244 31.823 0.117 0.000 1.128 29 V HN -0.153 nan 8.190 nan 0.000 0.486 30 P HA -0.153 nan 4.420 nan 0.000 0.217 30 P C 1.458 178.761 177.300 0.004 0.000 1.150 30 P CA 1.441 64.550 63.100 0.015 0.000 0.832 30 P CB 0.617 32.305 31.700 -0.020 0.000 0.787 31 K N -0.324 120.064 120.400 -0.020 0.000 2.057 31 K HA -0.063 4.281 4.320 0.041 0.000 0.206 31 K C 1.925 178.514 176.600 -0.019 0.000 1.050 31 K CA 1.674 57.924 56.287 -0.062 0.000 0.935 31 K CB -0.359 32.030 32.500 -0.185 0.000 0.715 31 K HN 0.007 nan 8.250 nan 0.000 0.439 32 T N 0.565 115.149 114.554 0.050 0.000 2.857 32 T HA -0.024 4.351 4.350 0.041 0.000 0.266 32 T C 1.854 176.485 174.700 -0.115 0.000 1.048 32 T CA 1.038 63.172 62.100 0.057 0.000 1.139 32 T CB -0.166 68.733 68.868 0.052 0.000 0.874 32 T HN 0.358 nan 8.240 nan 0.000 0.455 33 A N 1.675 124.495 122.820 0.001 0.000 1.902 33 A HA -0.119 4.225 4.320 0.041 0.000 0.217 33 A C 2.227 179.848 177.584 0.061 0.000 1.181 33 A CA 1.933 54.014 52.037 0.074 0.000 0.623 33 A CB -0.584 18.487 19.000 0.118 0.000 0.818 33 A HN 0.449 nan 8.150 nan 0.000 0.443 34 E N 0.692 120.907 120.200 0.024 0.000 2.077 34 E HA -0.214 4.161 4.350 0.041 0.000 0.193 34 E C 1.811 178.367 176.600 -0.073 0.000 0.989 34 E CA 1.723 58.119 56.400 -0.007 0.000 0.800 34 E CB -0.463 29.238 29.700 0.002 0.000 0.746 34 E HN 0.619 nan 8.360 nan 0.000 0.452 35 N N -0.674 117.966 118.700 -0.100 0.000 2.036 35 N HA -0.213 4.552 4.740 0.041 0.000 0.195 35 N C 1.688 177.142 175.510 -0.093 0.000 1.037 35 N CA 1.818 54.747 53.050 -0.202 0.000 0.855 35 N CB -0.635 37.761 38.487 -0.151 0.000 1.033 35 N HN 0.284 nan 8.380 nan 0.000 0.423 36 F N 1.172 121.040 119.950 -0.137 0.000 2.134 36 F HA -0.044 4.511 4.527 0.047 0.000 0.299 36 F C 2.626 178.403 175.800 -0.037 0.000 1.097 36 F CA 1.313 59.301 58.000 -0.019 0.000 1.264 36 F CB -0.273 38.745 39.000 0.029 0.000 1.001 36 F HN 0.034 nan 8.300 nan 0.000 0.479 37 R N 0.345 120.927 120.500 0.137 0.000 2.070 37 R HA -0.175 4.189 4.340 0.041 0.000 0.233 37 R C 2.308 178.522 176.300 -0.144 0.000 1.137 37 R CA 1.515 57.636 56.100 0.035 0.000 0.945 37 R CB -0.711 29.614 30.300 0.042 0.000 0.845 37 R HN 0.369 nan 8.270 nan 0.000 0.430 38 A N 0.886 123.579 122.820 -0.211 0.000 1.929 38 A HA -0.059 4.285 4.320 0.041 0.000 0.216 38 A C 2.212 179.501 177.584 -0.492 0.000 1.176 38 A CA 0.880 52.726 52.037 -0.318 0.000 0.628 38 A CB -0.385 18.416 19.000 -0.332 0.000 0.816 38 A HN 0.336 nan 8.150 nan 0.000 0.444 39 L N -0.381 120.479 121.223 -0.605 0.000 2.131 39 L HA -0.148 4.217 4.340 0.041 0.000 0.210 39 L C 2.680 179.096 176.870 -0.757 0.000 1.092 39 L CA 1.375 55.668 54.840 -0.912 0.000 0.759 39 L CB -0.306 40.979 42.059 -1.290 0.000 0.903 39 L HN 0.303 nan 8.230 nan 0.000 0.435 40 S N -1.021 114.395 115.700 -0.474 0.000 2.414 40 S HA -0.125 4.370 4.470 0.041 0.000 0.227 40 S C 2.068 176.517 174.600 -0.252 0.000 1.022 40 S CA 1.551 59.607 58.200 -0.240 0.000 0.958 40 S CB -0.204 62.902 63.200 -0.157 0.000 0.797 40 S HN 0.636 nan 8.310 nan 0.000 0.493 41 T N -1.223 113.177 114.554 -0.257 0.000 3.014 41 T HA 0.257 4.631 4.350 0.041 0.000 0.263 41 T C 1.683 176.245 174.700 -0.230 0.000 1.078 41 T CA 1.083 63.060 62.100 -0.205 0.000 1.135 41 T CB -0.448 68.328 68.868 -0.154 0.000 0.895 41 T HN 0.543 nan 8.240 nan 0.000 0.480 42 G N 2.306 110.906 108.800 -0.334 0.000 2.155 42 G HA2 -0.357 3.627 3.960 0.041 0.000 0.257 42 G HA3 -0.357 3.627 3.960 0.041 0.000 0.257 42 G C 0.683 175.409 174.900 -0.290 0.000 0.983 42 G CA 0.679 45.569 45.100 -0.349 0.000 0.676 42 G HN 0.810 nan 8.290 nan 0.000 0.528 43 E N 0.105 120.145 120.200 -0.267 0.000 2.338 43 E HA -0.057 4.318 4.350 0.041 0.000 0.197 43 E C 1.838 178.330 176.600 -0.181 0.000 1.007 43 E CA 1.076 57.365 56.400 -0.185 0.000 0.849 43 E CB -0.207 29.402 29.700 -0.151 0.000 0.774 43 E HN 0.534 nan 8.360 nan 0.000 0.506 44 K N 0.001 120.235 120.400 -0.277 0.000 2.404 44 K HA 0.138 4.483 4.320 0.041 0.000 0.194 44 K C 0.877 177.465 176.600 -0.020 0.000 1.023 44 K CA 0.444 56.618 56.287 -0.188 0.000 1.094 44 K CB 0.732 33.069 32.500 -0.271 0.000 0.841 44 K HN 0.336 nan 8.250 nan 0.000 0.523 45 G N 1.670 110.421 108.800 -0.081 0.000 2.163 45 G HA2 -0.224 3.761 3.960 0.041 0.000 0.213 45 G HA3 -0.224 3.761 3.960 0.041 0.000 0.213 45 G C -0.123 174.865 174.900 0.146 0.000 0.991 45 G CA 0.036 45.169 45.100 0.056 0.000 0.653 45 G HN 0.355 nan 8.290 nan 0.000 0.518 46 F N -2.573 117.247 119.950 -0.217 0.000 2.741 46 F HA 0.815 5.366 4.527 0.041 0.000 0.311 46 F C 0.424 175.879 175.800 -0.575 0.000 1.149 46 F CA -0.426 57.375 58.000 -0.332 0.000 0.930 46 F CB 0.978 39.837 39.000 -0.236 0.000 1.312 46 F HN 1.366 nan 8.300 nan 0.000 0.450 47 G N 0.316 108.584 108.800 -0.887 0.000 2.334 47 G HA2 0.062 4.047 3.960 0.041 0.000 0.249 47 G HA3 0.062 4.047 3.960 0.041 0.000 0.249 47 G C -1.266 173.107 174.900 -0.879 0.000 1.327 47 G CA -0.310 44.069 45.100 -1.201 0.000 0.979 47 G HN 0.737 nan 8.290 nan 0.000 0.471 48 Y N 1.023 121.041 120.300 -0.470 0.000 2.544 48 Y HA 0.292 4.868 4.550 0.043 0.000 0.286 48 Y C 1.869 177.620 175.900 -0.250 0.000 1.141 48 Y CA 0.609 58.524 58.100 -0.308 0.000 1.299 48 Y CB 0.035 38.271 38.460 -0.374 0.000 1.030 48 Y HN 0.389 nan 8.280 nan 0.000 0.543 49 K N 0.463 120.798 120.400 -0.108 0.000 2.447 49 K HA 0.243 4.588 4.320 0.041 0.000 0.281 49 K C 1.163 177.748 176.600 -0.026 0.000 1.031 49 K CA 1.038 57.279 56.287 -0.077 0.000 1.019 49 K CB -0.149 32.301 32.500 -0.082 0.000 0.918 49 K HN 0.490 nan 8.250 nan 0.000 0.476 50 G N 2.330 111.125 108.800 -0.008 0.000 2.176 50 G HA2 -0.317 3.668 3.960 0.041 0.000 0.253 50 G HA3 -0.317 3.668 3.960 0.041 0.000 0.253 50 G C 0.075 175.000 174.900 0.042 0.000 0.979 50 G CA 0.423 45.533 45.100 0.016 0.000 0.641 50 G HN 0.851 nan 8.290 nan 0.000 0.530 51 S N -0.500 115.238 115.700 0.064 0.000 2.655 51 S HA 0.686 5.181 4.470 0.041 0.000 0.265 51 S C 0.833 175.468 174.600 0.057 0.000 1.240 51 S CA 0.088 58.357 58.200 0.116 0.000 0.986 51 S CB 1.699 65.019 63.200 0.199 0.000 0.985 51 S HN 1.815 nan 8.310 nan 0.000 0.562 52 C N -0.387 118.960 119.300 0.078 0.000 2.595 52 C HA 0.828 5.313 4.460 0.041 0.000 0.338 52 C C -0.637 174.364 174.990 0.020 0.000 1.219 52 C CA -1.290 57.789 59.018 0.102 0.000 1.811 52 C CB -0.326 27.497 27.740 0.137 0.000 2.313 52 C HN 0.716 nan 8.230 nan 0.000 0.499 53 F N 2.646 122.638 119.950 0.071 0.000 2.375 53 F HA 0.331 4.881 4.527 0.038 0.000 0.362 53 F C 1.941 177.739 175.800 -0.003 0.000 1.129 53 F CA -0.113 57.890 58.000 0.006 0.000 1.154 53 F CB 0.334 39.346 39.000 0.020 0.000 1.205 53 F HN 0.810 nan 8.300 nan 0.000 0.513 54 H N 2.191 121.314 119.070 0.087 0.000 2.525 54 H HA 0.197 4.779 4.556 0.044 0.000 0.275 54 H C 0.358 175.731 175.328 0.075 0.000 0.984 54 H CA 0.104 56.194 56.048 0.071 0.000 1.264 54 H CB 0.455 30.234 29.762 0.028 0.000 1.432 54 H HN 0.462 nan 8.280 nan 0.000 0.549 55 R N 1.009 121.244 120.500 -0.441 0.000 2.500 55 R HA 0.500 4.865 4.340 0.041 0.000 0.299 55 R C -1.757 174.472 176.300 -0.118 0.000 1.038 55 R CA -0.421 55.543 56.100 -0.227 0.000 0.903 55 R CB 1.152 31.284 30.300 -0.281 0.000 1.177 55 R HN 0.120 nan 8.270 nan 0.000 0.455 56 I N 6.513 127.071 120.570 -0.020 0.000 2.478 56 I HA 0.376 4.570 4.170 0.041 0.000 0.287 56 I C -0.506 175.627 176.117 0.027 0.000 1.042 56 I CA -0.789 60.515 61.300 0.007 0.000 1.067 56 I CB 2.265 40.291 38.000 0.043 0.000 1.233 56 I HN 0.523 nan 8.210 nan 0.000 0.431 57 I N 7.853 128.441 120.570 0.031 0.000 2.390 57 I HA 0.327 4.521 4.170 0.041 0.000 0.283 57 I C -2.404 173.783 176.117 0.117 0.000 1.016 57 I CA -1.972 59.390 61.300 0.103 0.000 1.151 57 I CB 1.566 39.698 38.000 0.220 0.000 1.293 57 I HN 0.159 nan 8.210 nan 0.000 0.458 58 P HA 0.076 nan 4.420 nan 0.000 0.265 58 P C 0.946 178.311 177.300 0.107 0.000 1.193 58 P CA 0.731 63.870 63.100 0.065 0.000 0.765 58 P CB 0.723 32.438 31.700 0.025 0.000 0.823 59 G N 1.379 110.244 108.800 0.110 0.000 2.199 59 G HA2 -0.331 3.654 3.960 0.041 0.000 0.254 59 G HA3 -0.331 3.654 3.960 0.041 0.000 0.254 59 G C 0.305 175.355 174.900 0.250 0.000 0.982 59 G CA 0.272 45.455 45.100 0.139 0.000 0.632 59 G HN 0.519 nan 8.290 nan 0.000 0.529 60 F N 0.530 120.525 119.950 0.074 0.000 2.102 60 F HA 0.731 5.267 4.527 0.014 0.000 0.245 60 F C 0.394 176.250 175.800 0.093 0.000 1.049 60 F CA 1.518 59.579 58.000 0.101 0.000 1.227 60 F CB 0.224 39.287 39.000 0.105 0.000 1.527 60 F HN 0.545 nan 8.300 nan 0.000 0.624 61 M N -0.129 119.388 119.600 -0.138 0.000 2.790 61 M HA 0.500 5.005 4.480 0.041 0.000 0.272 61 M C -2.047 174.187 176.300 -0.110 0.000 1.168 61 M CA -1.029 54.149 55.300 -0.204 0.000 0.829 61 M CB 1.752 34.071 32.600 -0.468 0.000 1.675 61 M HN -0.050 nan 8.290 nan 0.000 0.505 62 C N 1.568 120.883 119.300 0.025 0.000 2.298 62 C HA 0.792 5.277 4.460 0.041 0.000 0.323 62 C C -0.552 174.585 174.990 0.245 0.000 1.284 62 C CA -0.324 58.756 59.018 0.104 0.000 1.577 62 C CB 0.870 28.635 27.740 0.041 0.000 2.249 62 C HN 0.879 nan 8.230 nan 0.000 0.497 63 Q N 1.858 121.721 119.800 0.105 0.000 2.316 63 Q HA 0.684 5.048 4.340 0.041 0.000 0.264 63 Q C -0.053 175.725 176.000 -0.370 0.000 0.987 63 Q CA -0.057 55.679 55.803 -0.111 0.000 0.852 63 Q CB 1.728 30.324 28.738 -0.238 0.000 1.287 63 Q HN 0.980 nan 8.270 nan 0.000 0.448 64 G N 0.169 108.462 108.800 -0.845 0.000 2.911 64 G HA2 0.592 4.577 3.960 0.041 0.000 0.299 64 G HA3 0.592 4.577 3.960 0.041 0.000 0.299 64 G C 0.132 174.490 174.900 -0.904 0.000 1.283 64 G CA -0.239 44.240 45.100 -1.035 0.000 0.805 64 G HN 1.119 nan 8.290 nan 0.000 0.548 65 G N -0.729 107.773 108.800 -0.498 0.000 2.176 65 G HA2 -0.209 3.775 3.960 0.041 0.000 0.232 65 G HA3 -0.209 3.775 3.960 0.041 0.000 0.232 65 G C 0.200 175.259 174.900 0.265 0.000 0.986 65 G CA 0.703 45.860 45.100 0.095 0.000 0.643 65 G HN 0.934 nan 8.290 nan 0.000 0.522 66 D N 0.965 121.400 120.400 0.059 0.000 2.558 66 D HA 0.403 5.068 4.640 0.041 0.000 0.221 66 D C 1.536 177.797 176.300 -0.065 0.000 1.143 66 D CA -0.847 53.093 54.000 -0.099 0.000 1.010 66 D CB -0.865 39.779 40.800 -0.259 0.000 1.068 66 D HN 0.388 nan 8.370 nan 0.000 0.511 67 F N 0.682 120.662 119.950 0.049 0.000 2.780 67 F HA 0.105 4.656 4.527 0.040 0.000 0.299 67 F C 1.761 177.546 175.800 -0.026 0.000 1.146 67 F CA 0.575 58.627 58.000 0.085 0.000 1.428 67 F CB -0.535 38.549 39.000 0.140 0.000 1.115 67 F HN 0.148 nan 8.300 nan 0.000 0.583 68 T N -2.117 112.107 114.554 -0.551 0.000 3.042 68 T HA 0.235 4.609 4.350 0.041 0.000 0.245 68 T C 1.714 176.010 174.700 -0.674 0.000 1.029 68 T CA 0.181 61.996 62.100 -0.474 0.000 1.120 68 T CB -0.123 68.465 68.868 -0.466 0.000 0.917 68 T HN 0.381 nan 8.240 nan 0.000 0.467 69 R N -0.416 119.618 120.500 -0.776 0.000 2.469 69 R HA 0.253 4.618 4.340 0.041 0.000 0.250 69 R C 0.018 175.950 176.300 -0.613 0.000 0.909 69 R CA 0.127 55.831 56.100 -0.660 0.000 1.050 69 R CB 0.302 30.403 30.300 -0.332 0.000 1.256 69 R HN 0.414 nan 8.270 nan 0.000 0.550 70 H N 0.299 119.294 119.070 -0.124 0.000 3.080 70 H HA -0.124 4.457 4.556 0.041 0.000 0.254 70 H C -0.180 175.055 175.328 -0.155 0.000 1.179 70 H CA 1.323 57.316 56.048 -0.091 0.000 1.144 70 H CB -1.921 27.826 29.762 -0.025 0.000 1.261 70 H HN 0.512 nan 8.280 nan 0.000 0.333 71 N N -1.501 117.023 118.700 -0.294 0.000 2.039 71 N HA 0.244 5.009 4.740 0.041 0.000 0.228 71 N C 1.369 176.529 175.510 -0.583 0.000 1.369 71 N CA 0.893 53.754 53.050 -0.315 0.000 0.806 71 N CB 0.531 38.955 38.487 -0.105 0.000 1.190 71 N HN 0.435 nan 8.380 nan 0.000 0.506 72 G N 0.072 108.340 108.800 -0.887 0.000 2.176 72 G HA2 -0.321 3.663 3.960 0.041 0.000 0.232 72 G HA3 -0.321 3.663 3.960 0.041 0.000 0.232 72 G C 0.833 175.604 174.900 -0.215 0.000 0.986 72 G CA 0.811 45.589 45.100 -0.537 0.000 0.643 72 G HN 0.816 nan 8.290 nan 0.000 0.522 73 T N -1.813 112.614 114.554 -0.212 0.000 3.086 73 T HA 0.578 4.953 4.350 0.041 0.000 0.250 73 T C 1.350 175.958 174.700 -0.153 0.000 1.074 73 T CA 1.161 63.178 62.100 -0.138 0.000 0.988 73 T CB 0.940 69.740 68.868 -0.113 0.000 0.988 73 T HN 1.379 nan 8.240 nan 0.000 0.530 74 G N -0.213 108.458 108.800 -0.214 0.000 3.211 74 G HA2 0.678 4.663 3.960 0.041 0.000 0.167 74 G HA3 0.678 4.663 3.960 0.041 0.000 0.167 74 G C 0.157 174.907 174.900 -0.250 0.000 1.212 74 G CA -0.486 44.469 45.100 -0.241 0.000 0.928 74 G HN 1.120 nan 8.290 nan 0.000 0.607 75 G N -1.387 107.177 108.800 -0.393 0.000 2.663 75 G HA2 0.430 4.415 3.960 0.041 0.000 0.686 75 G HA3 0.430 4.415 3.960 0.041 0.000 0.686 75 G C -0.978 173.733 174.900 -0.315 0.000 1.246 75 G CA 0.131 44.948 45.100 -0.473 0.000 0.795 75 G HN 1.049 nan 8.290 nan 0.000 0.627 76 K N -0.211 120.054 120.400 -0.226 0.000 2.550 76 K HA 0.715 5.059 4.320 0.041 0.000 0.252 76 K C 0.494 177.266 176.600 0.288 0.000 0.943 76 K CA 0.106 56.413 56.287 0.033 0.000 0.806 76 K CB 1.557 34.039 32.500 -0.030 0.000 1.289 76 K HN 1.536 nan 8.250 nan 0.000 0.435 77 S N 3.394 119.257 115.700 0.271 0.000 2.608 77 S HA 0.161 4.656 4.470 0.041 0.000 0.261 77 S C 1.535 176.222 174.600 0.146 0.000 1.314 77 S CA -0.118 58.240 58.200 0.263 0.000 0.992 77 S CB 0.183 63.640 63.200 0.429 0.000 0.935 77 S HN 0.712 nan 8.310 nan 0.000 0.564 78 I N -2.022 118.445 120.570 -0.172 0.000 3.001 78 I HA 0.056 4.251 4.170 0.041 0.000 0.268 78 I C 0.764 176.674 176.117 -0.344 0.000 1.267 78 I CA 0.750 61.907 61.300 -0.237 0.000 1.472 78 I CB -0.532 37.144 38.000 -0.540 0.000 1.089 78 I HN 0.582 nan 8.210 nan 0.000 0.468 79 Y N 2.120 122.427 120.300 0.012 0.000 2.466 79 Y HA 0.451 5.025 4.550 0.040 0.000 0.272 79 Y C 1.947 177.863 175.900 0.027 0.000 1.169 79 Y CA 0.061 58.150 58.100 -0.019 0.000 1.285 79 Y CB -0.081 38.325 38.460 -0.090 0.000 1.078 79 Y HN 0.402 nan 8.280 nan 0.000 0.523 80 G N 0.609 109.481 108.800 0.119 0.000 4.794 80 G HA2 -0.279 3.706 3.960 0.041 0.000 0.275 80 G HA3 -0.279 3.706 3.960 0.041 0.000 0.275 80 G C 0.280 175.242 174.900 0.104 0.000 1.648 80 G CA -0.011 45.130 45.100 0.068 0.000 1.154 80 G HN 0.403 nan 8.290 nan 0.000 0.680 81 E N 1.935 122.211 120.200 0.128 0.000 2.371 81 E HA 0.606 4.981 4.350 0.041 0.000 0.257 81 E C 0.152 176.878 176.600 0.209 0.000 1.134 81 E CA -0.508 55.966 56.400 0.124 0.000 0.919 81 E CB 0.878 30.640 29.700 0.103 0.000 1.025 81 E HN 0.403 nan 8.360 nan 0.000 0.438 82 K N 0.610 121.109 120.400 0.164 0.000 2.494 82 K HA 0.063 4.407 4.320 0.041 0.000 0.273 82 K C -0.609 176.143 176.600 0.253 0.000 0.970 82 K CA 0.478 56.875 56.287 0.184 0.000 0.963 82 K CB 0.088 32.631 32.500 0.072 0.000 0.913 82 K HN 0.481 nan 8.250 nan 0.000 0.502 83 F N -0.394 119.602 119.950 0.077 0.000 2.631 83 F HA 0.482 5.035 4.527 0.042 0.000 0.328 83 F C 0.033 175.833 175.800 0.002 0.000 1.067 83 F CA -1.329 56.688 58.000 0.028 0.000 0.969 83 F CB 0.637 39.642 39.000 0.008 0.000 1.332 83 F HN 0.489 nan 8.300 nan 0.000 0.490 84 E N 0.393 120.650 120.200 0.095 0.000 2.408 84 E HA 0.031 4.406 4.350 0.041 0.000 0.259 84 E C -1.098 175.439 176.600 -0.105 0.000 1.110 84 E CA -0.343 56.049 56.400 -0.013 0.000 0.929 84 E CB 0.369 30.081 29.700 0.020 0.000 0.971 84 E HN 0.582 nan 8.360 nan 0.000 0.438 85 D N 2.141 122.465 120.400 -0.127 0.000 2.342 85 D HA -0.018 4.647 4.640 0.041 0.000 0.260 85 D C 0.756 176.909 176.300 -0.246 0.000 1.278 85 D CA 0.218 54.078 54.000 -0.232 0.000 0.910 85 D CB 0.962 41.623 40.800 -0.231 0.000 1.079 85 D HN 0.623 nan 8.370 nan 0.000 0.496 86 E N 2.743 122.825 120.200 -0.196 0.000 2.047 86 E HA -0.204 4.171 4.350 0.041 0.000 0.191 86 E C 0.100 176.587 176.600 -0.189 0.000 0.987 86 E CA 1.030 57.358 56.400 -0.120 0.000 0.799 86 E CB 0.332 30.011 29.700 -0.034 0.000 0.752 86 E HN 0.638 nan 8.360 nan 0.000 0.449 87 N N -2.995 115.509 118.700 -0.326 0.000 3.227 87 N HA 0.110 4.875 4.740 0.041 0.000 0.241 87 N C -1.362 173.828 175.510 -0.533 0.000 1.480 87 N CA -0.672 52.186 53.050 -0.320 0.000 0.886 87 N CB 0.019 38.446 38.487 -0.099 0.000 1.406 87 N HN -0.071 nan 8.380 nan 0.000 0.514 88 F N -0.050 119.927 119.950 0.045 0.000 2.881 88 F HA 0.536 5.087 4.527 0.040 0.000 0.343 88 F C 1.082 176.901 175.800 0.032 0.000 1.233 88 F CA -0.677 57.353 58.000 0.051 0.000 1.262 88 F CB -0.227 38.810 39.000 0.062 0.000 0.980 88 F HN 0.428 nan 8.300 nan 0.000 0.506 89 I N -0.217 120.417 120.570 0.106 0.000 2.226 89 I HA -0.202 3.993 4.170 0.041 0.000 0.245 89 I C 0.891 177.032 176.117 0.040 0.000 1.100 89 I CA 1.190 62.526 61.300 0.059 0.000 1.374 89 I CB -0.093 37.914 38.000 0.011 0.000 1.057 89 I HN -0.007 nan 8.210 nan 0.000 0.413 90 L N 1.527 122.766 121.223 0.027 0.000 2.350 90 L HA 0.281 4.646 4.340 0.041 0.000 0.275 90 L C -0.027 176.839 176.870 -0.007 0.000 1.099 90 L CA -0.495 54.332 54.840 -0.022 0.000 0.808 90 L CB 0.650 42.678 42.059 -0.052 0.000 1.149 90 L HN -0.008 nan 8.230 nan 0.000 0.442 91 K N 0.514 120.892 120.400 -0.036 0.000 2.238 91 K HA 0.398 4.743 4.320 0.041 0.000 0.239 91 K C -0.810 175.729 176.600 -0.101 0.000 0.987 91 K CA -0.937 55.343 56.287 -0.012 0.000 0.857 91 K CB 1.092 33.621 32.500 0.048 0.000 1.154 91 K HN 0.393 nan 8.250 nan 0.000 0.439 92 H N 0.674 119.757 119.070 0.021 0.000 3.008 92 H HA 0.086 4.648 4.556 0.011 0.000 0.268 92 H C 0.776 176.096 175.328 -0.014 0.000 1.323 92 H CA 0.045 56.089 56.048 -0.007 0.000 1.401 92 H CB -0.000 29.738 29.762 -0.040 0.000 1.556 92 H HN 0.598 nan 8.280 nan 0.000 0.502 93 T N -0.599 113.990 114.554 0.059 0.000 3.044 93 T HA 0.388 4.762 4.350 0.041 0.000 0.250 93 T C 1.091 175.819 174.700 0.046 0.000 1.081 93 T CA 0.236 62.362 62.100 0.043 0.000 1.040 93 T CB 0.561 69.439 68.868 0.018 0.000 0.962 93 T HN 0.628 nan 8.240 nan 0.000 0.506 94 G N 1.121 109.953 108.800 0.053 0.000 2.317 94 G HA2 0.460 4.445 3.960 0.041 0.000 0.293 94 G HA3 0.460 4.445 3.960 0.041 0.000 0.293 94 G C -3.349 171.583 174.900 0.055 0.000 1.287 94 G CA -1.108 44.024 45.100 0.052 0.000 0.850 94 G HN -0.013 nan 8.290 nan 0.000 0.515 95 P HA 0.368 nan 4.420 nan 0.000 0.267 95 P C 1.049 178.368 177.300 0.031 0.000 1.200 95 P CA 1.979 65.108 63.100 0.049 0.000 0.772 95 P CB 0.952 32.676 31.700 0.040 0.000 0.855 96 G N 1.684 110.502 108.800 0.030 0.000 2.217 96 G HA2 -0.203 3.782 3.960 0.041 0.000 0.246 96 G HA3 -0.203 3.782 3.960 0.041 0.000 0.246 96 G C 0.229 175.120 174.900 -0.016 0.000 0.990 96 G CA -0.490 44.616 45.100 0.011 0.000 0.627 96 G HN 0.467 nan 8.290 nan 0.000 0.522 97 I N 1.207 121.762 120.570 -0.026 0.000 2.710 97 I HA 0.287 4.482 4.170 0.041 0.000 0.286 97 I C 0.506 176.486 176.117 -0.228 0.000 1.181 97 I CA -0.221 61.013 61.300 -0.111 0.000 1.430 97 I CB 1.038 38.992 38.000 -0.076 0.000 1.367 97 I HN 0.196 nan 8.210 nan 0.000 0.577 98 L N 7.021 127.974 121.223 -0.450 0.000 2.287 98 L HA 0.458 4.823 4.340 0.041 0.000 0.287 98 L C -0.177 176.124 176.870 -0.949 0.000 1.022 98 L CA 0.434 54.827 54.840 -0.745 0.000 0.814 98 L CB 1.376 42.774 42.059 -1.101 0.000 1.217 98 L HN 0.625 nan 8.230 nan 0.000 0.420 99 S N 5.065 120.296 115.700 -0.781 0.000 2.564 99 S HA 0.705 5.200 4.470 0.041 0.000 0.274 99 S C -0.779 173.780 174.600 -0.069 0.000 1.124 99 S CA -0.848 57.062 58.200 -0.484 0.000 0.869 99 S CB 1.136 63.933 63.200 -0.670 0.000 1.105 99 S HN 0.548 nan 8.310 nan 0.000 0.472 100 M N 3.278 123.105 119.600 0.378 0.000 2.185 100 M HA 0.405 4.910 4.480 0.041 0.000 0.357 100 M C 0.571 177.258 176.300 0.644 0.000 1.260 100 M CA -0.353 55.223 55.300 0.460 0.000 1.124 100 M CB 0.402 33.172 32.600 0.283 0.000 1.600 100 M HN 0.807 nan 8.290 nan 0.000 0.467 101 A N 4.596 127.776 122.820 0.600 0.000 2.366 101 A HA 0.579 4.924 4.320 0.041 0.000 0.249 101 A C 0.194 178.011 177.584 0.388 0.000 1.084 101 A CA -0.245 52.123 52.037 0.552 0.000 0.794 101 A CB 0.165 19.378 19.000 0.353 0.000 1.034 101 A HN 0.982 nan 8.150 nan 0.000 0.491 102 N N -2.257 116.645 118.700 0.336 0.000 3.179 102 N HA 0.541 5.306 4.740 0.041 0.000 0.250 102 N C -0.741 174.847 175.510 0.129 0.000 1.507 102 N CA -0.061 53.084 53.050 0.158 0.000 0.883 102 N CB 1.027 39.554 38.487 0.067 0.000 1.435 102 N HN 0.731 nan 8.380 nan 0.000 0.532 103 A N -0.936 121.922 122.820 0.063 0.000 2.637 103 A HA 0.798 5.143 4.320 0.041 0.000 0.293 103 A C 0.736 178.337 177.584 0.028 0.000 1.216 103 A CA 0.326 52.392 52.037 0.050 0.000 0.956 103 A CB -1.284 17.736 19.000 0.034 0.000 1.174 103 A HN 1.683 nan 8.150 nan 0.000 0.525 104 G N -0.447 108.360 108.800 0.011 0.000 2.371 104 G HA2 0.182 4.167 3.960 0.041 0.000 0.663 104 G HA3 0.182 4.167 3.960 0.041 0.000 0.663 104 G C -3.437 171.459 174.900 -0.008 0.000 1.311 104 G CA -0.844 44.255 45.100 -0.003 0.000 0.985 104 G HN 0.049 nan 8.290 nan 0.000 0.566 105 P HA 0.212 nan 4.420 nan 0.000 0.264 105 P C 0.383 177.691 177.300 0.013 0.000 1.183 105 P CA 0.911 64.029 63.100 0.030 0.000 0.763 105 P CB -0.118 31.606 31.700 0.039 0.000 0.807 106 N N -0.110 118.593 118.700 0.004 0.000 2.738 106 N HA -0.163 4.602 4.740 0.041 0.000 0.249 106 N C -0.357 175.122 175.510 -0.052 0.000 1.047 106 N CA 0.985 54.014 53.050 -0.033 0.000 0.707 106 N CB -1.809 36.676 38.487 -0.003 0.000 0.937 106 N HN 0.587 nan 8.380 nan 0.000 0.545 107 T N -4.261 110.246 114.554 -0.078 0.000 3.487 107 T HA 0.166 4.540 4.350 0.041 0.000 0.287 107 T C -0.149 174.485 174.700 -0.111 0.000 1.004 107 T CA -0.712 61.350 62.100 -0.062 0.000 0.977 107 T CB 0.172 69.029 68.868 -0.018 0.000 1.180 107 T HN 0.105 nan 8.240 nan 0.000 0.490 108 N N 1.244 119.767 118.700 -0.295 0.000 2.497 108 N HA 0.432 5.197 4.740 0.041 0.000 0.268 108 N C 0.737 176.113 175.510 -0.224 0.000 1.171 108 N CA 0.347 53.139 53.050 -0.431 0.000 0.948 108 N CB 1.750 39.551 38.487 -1.144 0.000 1.069 108 N HN 0.593 nan 8.380 nan 0.000 0.460 109 G N 0.374 109.196 108.800 0.036 0.000 2.851 109 G HA2 0.071 4.056 3.960 0.041 0.000 0.208 109 G HA3 0.071 4.056 3.960 0.041 0.000 0.208 109 G C 0.613 175.715 174.900 0.336 0.000 1.894 109 G CA 0.025 45.246 45.100 0.201 0.000 0.732 109 G HN 0.525 nan 8.290 nan 0.000 0.802 110 S N -0.931 114.958 115.700 0.315 0.000 2.604 110 S HA 0.282 4.777 4.470 0.041 0.000 0.235 110 S C 0.643 175.592 174.600 0.581 0.000 1.043 110 S CA -0.157 58.339 58.200 0.493 0.000 0.997 110 S CB 0.220 63.768 63.200 0.581 0.000 0.956 110 S HN 0.397 nan 8.310 nan 0.000 0.535 111 Q N 1.256 121.271 119.800 0.358 0.000 2.352 111 Q HA 0.539 4.903 4.340 0.041 0.000 0.260 111 Q C -0.833 175.388 176.000 0.369 0.000 0.976 111 Q CA -0.171 55.785 55.803 0.254 0.000 0.881 111 Q CB 0.650 29.477 28.738 0.148 0.000 1.235 111 Q HN 0.650 nan 8.270 nan 0.000 0.419 112 F N -0.094 120.036 119.950 0.300 0.000 2.685 112 F HA 0.775 5.324 4.527 0.036 0.000 0.315 112 F C -1.417 174.574 175.800 0.319 0.000 1.126 112 F CA -1.699 56.492 58.000 0.318 0.000 0.950 112 F CB 1.052 40.266 39.000 0.356 0.000 1.360 112 F HN 0.407 nan 8.300 nan 0.000 0.469 113 F N -0.113 119.993 119.950 0.260 0.000 2.599 113 F HA 0.854 5.390 4.527 0.015 0.000 0.311 113 F C -1.715 174.216 175.800 0.217 0.000 1.076 113 F CA -2.034 56.045 58.000 0.132 0.000 0.937 113 F CB 1.509 40.469 39.000 -0.067 0.000 1.282 113 F HN 0.462 nan 8.300 nan 0.000 0.460 114 I N 2.677 123.449 120.570 0.336 0.000 2.355 114 I HA 0.338 4.533 4.170 0.041 0.000 0.288 114 I C -0.625 175.605 176.117 0.188 0.000 0.999 114 I CA -0.648 60.775 61.300 0.206 0.000 1.163 114 I CB 1.238 39.418 38.000 0.299 0.000 1.316 114 I HN 0.683 nan 8.210 nan 0.000 0.454 115 C N 3.583 122.970 119.300 0.146 0.000 2.644 115 C HA 0.217 4.702 4.460 0.041 0.000 0.417 115 C C 1.756 176.812 174.990 0.111 0.000 1.304 115 C CA -0.203 58.912 59.018 0.161 0.000 2.035 115 C CB 0.217 28.057 27.740 0.166 0.000 2.673 115 C HN 0.874 nan 8.230 nan 0.000 0.602 116 T N -1.537 113.087 114.554 0.117 0.000 3.132 116 T HA 0.565 4.940 4.350 0.041 0.000 0.274 116 T C -0.054 174.711 174.700 0.110 0.000 1.011 116 T CA 0.374 62.531 62.100 0.095 0.000 0.899 116 T CB 0.057 68.972 68.868 0.077 0.000 1.089 116 T HN 1.131 nan 8.240 nan 0.000 0.543 117 A N 0.832 123.732 122.820 0.134 0.000 2.564 117 A HA 0.671 5.016 4.320 0.041 0.000 0.291 117 A C -1.223 176.429 177.584 0.114 0.000 1.102 117 A CA -1.164 50.951 52.037 0.130 0.000 0.660 117 A CB 0.979 20.085 19.000 0.177 0.000 1.283 117 A HN 0.262 nan 8.150 nan 0.000 0.430 118 K N 0.885 121.341 120.400 0.093 0.000 2.383 118 K HA 0.347 4.692 4.320 0.041 0.000 0.286 118 K C -0.043 176.544 176.600 -0.022 0.000 1.051 118 K CA 0.925 57.248 56.287 0.060 0.000 0.974 118 K CB 0.198 32.739 32.500 0.070 0.000 0.968 118 K HN 0.778 nan 8.250 nan 0.000 0.475 119 T N 2.180 116.625 114.554 -0.182 0.000 3.532 119 T HA 0.131 4.506 4.350 0.041 0.000 0.241 119 T C 0.792 175.006 174.700 -0.810 0.000 1.238 119 T CA -0.846 60.748 62.100 -0.844 0.000 1.405 119 T CB 0.448 68.897 68.868 -0.698 0.000 0.971 119 T HN 0.674 nan 8.240 nan 0.000 0.640 120 K N 1.195 121.403 120.400 -0.319 0.000 2.280 120 K HA -0.118 4.227 4.320 0.041 0.000 0.202 120 K C 1.425 177.999 176.600 -0.044 0.000 1.047 120 K CA 0.871 57.115 56.287 -0.071 0.000 0.942 120 K CB -0.811 31.733 32.500 0.072 0.000 0.739 120 K HN 0.813 nan 8.250 nan 0.000 0.457 121 W N 1.192 122.492 121.300 0.001 0.000 2.721 121 W HA 0.141 4.859 4.660 0.096 0.000 0.245 121 W C 1.082 177.592 176.519 -0.014 0.000 1.276 121 W CA -0.066 57.270 57.345 -0.014 0.000 1.342 121 W CB -0.519 28.917 29.460 -0.039 0.000 1.135 121 W HN -0.118 nan 8.180 nan 0.000 0.654 122 L N 0.941 121.887 121.223 -0.463 0.000 2.567 122 L HA 0.104 4.469 4.340 0.041 0.000 0.225 122 L C 0.327 177.173 176.870 -0.040 0.000 1.119 122 L CA -0.076 54.586 54.840 -0.297 0.000 0.871 122 L CB -0.753 40.850 42.059 -0.760 0.000 1.036 122 L HN -0.233 nan 8.230 nan 0.000 0.459 123 D N 1.738 122.168 120.400 0.051 0.000 2.493 123 D HA 0.358 5.023 4.640 0.041 0.000 0.240 123 D C 0.863 177.163 176.300 -0.000 0.000 1.142 123 D CA 1.309 55.425 54.000 0.193 0.000 0.872 123 D CB 0.752 41.642 40.800 0.149 0.000 1.173 123 D HN 0.280 nan 8.370 nan 0.000 0.467 127 V N 3.482 123.691 119.914 0.491 0.000 2.439 127 V HA 0.114 4.259 4.120 0.041 0.000 0.271 127 V C 0.266 176.519 176.094 0.265 0.000 1.040 127 V CA -0.374 62.081 62.300 0.259 0.000 1.002 127 V CB 0.652 32.493 31.823 0.029 0.000 1.000 127 V HN 0.490 nan 8.190 nan 0.000 0.477 128 V N 7.195 127.181 119.914 0.121 0.000 2.555 128 V HA 0.218 4.363 4.120 0.041 0.000 0.286 128 V C 0.539 176.718 176.094 0.142 0.000 1.044 128 V CA 0.294 62.572 62.300 -0.036 0.000 1.026 128 V CB 0.574 32.266 31.823 -0.217 0.000 0.981 128 V HN 0.947 nan 8.190 nan 0.000 0.480 129 F N 1.753 121.662 119.950 -0.069 0.000 2.974 129 F HA 0.795 5.350 4.527 0.047 0.000 0.357 129 F C 0.435 176.035 175.800 -0.334 0.000 1.114 129 F CA 0.079 58.049 58.000 -0.051 0.000 1.099 129 F CB 0.190 39.132 39.000 -0.097 0.000 1.205 129 F HN 0.599 nan 8.300 nan 0.000 0.535 130 G N 0.579 108.781 108.800 -0.997 0.000 2.488 130 G HA2 0.523 4.508 3.960 0.041 0.000 0.301 130 G HA3 0.523 4.508 3.960 0.041 0.000 0.301 130 G C -2.302 172.056 174.900 -0.904 0.000 1.339 130 G CA -1.003 43.250 45.100 -1.412 0.000 0.803 130 G HN 0.247 nan 8.290 nan 0.000 0.482 131 K N -0.517 119.487 120.400 -0.660 0.000 2.546 131 K HA 0.548 4.893 4.320 0.041 0.000 0.264 131 K C -0.682 175.862 176.600 -0.092 0.000 0.937 131 K CA -0.704 55.447 56.287 -0.227 0.000 0.833 131 K CB 2.630 35.124 32.500 -0.009 0.000 1.378 131 K HN 0.426 nan 8.250 nan 0.000 0.432 132 V N 4.403 124.296 119.914 -0.034 0.000 2.617 132 V HA -0.056 4.089 4.120 0.041 0.000 0.304 132 V C 1.310 177.323 176.094 -0.135 0.000 1.040 132 V CA 0.771 62.976 62.300 -0.159 0.000 1.149 132 V CB 1.068 32.796 31.823 -0.158 0.000 0.914 132 V HN 0.835 nan 8.190 nan 0.000 0.487 133 K N 3.462 123.755 120.400 -0.177 0.000 2.240 133 K HA 0.228 4.573 4.320 0.041 0.000 0.202 133 K C 0.514 177.051 176.600 -0.106 0.000 1.053 133 K CA 0.454 56.678 56.287 -0.106 0.000 0.973 133 K CB 0.506 32.956 32.500 -0.083 0.000 0.924 133 K HN 0.801 nan 8.250 nan 0.000 0.477 134 E N -1.299 118.810 120.200 -0.152 0.000 2.383 134 E HA 0.293 4.668 4.350 0.041 0.000 0.275 134 E C -0.910 175.596 176.600 -0.156 0.000 0.918 134 E CA -0.147 56.181 56.400 -0.120 0.000 0.764 134 E CB 2.005 31.649 29.700 -0.093 0.000 1.252 134 E HN 0.400 nan 8.360 nan 0.000 0.449 135 G N 1.734 110.469 108.800 -0.109 0.000 2.149 135 G HA2 -0.305 3.680 3.960 0.041 0.000 0.235 135 G HA3 -0.305 3.680 3.960 0.041 0.000 0.235 135 G C 0.629 175.468 174.900 -0.103 0.000 1.018 135 G CA 0.675 45.715 45.100 -0.100 0.000 0.728 135 G HN 0.498 nan 8.290 nan 0.000 0.508 136 M N 1.740 121.285 119.600 -0.093 0.000 2.279 136 M HA -0.040 4.465 4.480 0.041 0.000 0.264 136 M C 2.414 178.689 176.300 -0.042 0.000 1.062 136 M CA 2.367 57.627 55.300 -0.067 0.000 1.099 136 M CB -0.434 32.137 32.600 -0.049 0.000 1.394 136 M HN 0.554 nan 8.290 nan 0.000 0.426 137 N N 0.369 119.048 118.700 -0.036 0.000 2.289 137 N HA -0.184 4.581 4.740 0.041 0.000 0.184 137 N C 1.445 176.945 175.510 -0.018 0.000 1.016 137 N CA 1.623 54.659 53.050 -0.024 0.000 0.872 137 N CB -0.740 37.735 38.487 -0.019 0.000 0.973 137 N HN 0.369 nan 8.380 nan 0.000 0.433 138 I N 1.178 121.736 120.570 -0.020 0.000 2.286 138 I HA -0.110 4.084 4.170 0.041 0.000 0.245 138 I C 2.457 178.567 176.117 -0.011 0.000 1.104 138 I CA 0.440 61.738 61.300 -0.003 0.000 1.397 138 I CB -1.099 36.903 38.000 0.003 0.000 1.072 138 I HN -0.054 nan 8.210 nan 0.000 0.417 139 V N 1.223 121.119 119.914 -0.030 0.000 2.287 139 V HA -0.282 3.863 4.120 0.041 0.000 0.248 139 V C 2.459 178.533 176.094 -0.034 0.000 1.053 139 V CA 1.845 64.122 62.300 -0.039 0.000 1.027 139 V CB -0.826 30.986 31.823 -0.020 0.000 0.646 139 V HN 0.418 nan 8.190 nan 0.000 0.447 140 E N 0.233 120.417 120.200 -0.026 0.000 2.118 140 E HA -0.199 4.176 4.350 0.041 0.000 0.195 140 E C 2.313 178.882 176.600 -0.051 0.000 0.992 140 E CA 1.319 57.700 56.400 -0.032 0.000 0.804 140 E CB -0.374 29.311 29.700 -0.025 0.000 0.741 140 E HN 0.625 nan 8.360 nan 0.000 0.458 141 A N 1.875 124.677 122.820 -0.031 0.000 1.877 141 A HA -0.208 4.137 4.320 0.041 0.000 0.216 141 A C 2.285 179.858 177.584 -0.018 0.000 1.186 141 A CA 1.813 53.834 52.037 -0.027 0.000 0.620 141 A CB -0.675 18.349 19.000 0.039 0.000 0.822 141 A HN 0.387 nan 8.150 nan 0.000 0.443 142 M N -0.931 118.698 119.600 0.047 0.000 2.229 142 M HA -0.066 4.439 4.480 0.041 0.000 0.264 142 M C 1.756 178.089 176.300 0.055 0.000 1.063 142 M CA 2.369 57.754 55.300 0.140 0.000 1.114 142 M CB -0.597 32.028 32.600 0.042 0.000 1.387 142 M HN 0.489 nan 8.290 nan 0.000 0.420 143 E N 1.296 121.469 120.200 -0.044 0.000 2.204 143 E HA -0.175 4.200 4.350 0.041 0.000 0.195 143 E C 1.904 178.442 176.600 -0.103 0.000 0.990 143 E CA 0.999 57.369 56.400 -0.049 0.000 0.821 143 E CB -0.000 29.677 29.700 -0.039 0.000 0.750 143 E HN 0.631 nan 8.360 nan 0.000 0.477 144 R N -0.615 119.726 120.500 -0.264 0.000 2.237 144 R HA -0.097 4.268 4.340 0.041 0.000 0.219 144 R C 1.236 177.243 176.300 -0.488 0.000 1.080 144 R CA 0.762 56.614 56.100 -0.413 0.000 0.995 144 R CB -0.098 29.851 30.300 -0.584 0.000 0.875 144 R HN 0.223 nan 8.270 nan 0.000 0.462 145 F N 0.021 119.975 119.950 0.007 0.000 2.797 145 F HA 0.212 4.764 4.527 0.043 0.000 0.302 145 F C 1.706 177.517 175.800 0.019 0.000 1.130 145 F CA -0.251 57.757 58.000 0.014 0.000 1.387 145 F CB -0.292 38.717 39.000 0.014 0.000 1.107 145 F HN -0.057 nan 8.300 nan 0.000 0.577 146 G N -0.287 108.572 108.800 0.098 0.000 2.525 146 G HA2 0.513 4.498 3.960 0.041 0.000 0.287 146 G HA3 0.513 4.498 3.960 0.041 0.000 0.287 146 G C -0.439 174.496 174.900 0.059 0.000 1.350 146 G CA 0.129 45.276 45.100 0.079 0.000 1.039 146 G HN 0.245 nan 8.290 nan 0.000 0.513 147 S N -2.643 113.091 115.700 0.056 0.000 2.643 147 S HA 0.330 4.825 4.470 0.041 0.000 0.270 147 S C 0.953 175.585 174.600 0.052 0.000 1.166 147 S CA -0.136 58.094 58.200 0.049 0.000 0.815 147 S CB 1.553 64.784 63.200 0.052 0.000 1.139 147 S HN 0.975 nan 8.310 nan 0.000 0.472 148 R N 1.105 121.632 120.500 0.044 0.000 2.120 148 R HA -0.089 4.275 4.340 0.041 0.000 0.234 148 R C 1.087 177.418 176.300 0.051 0.000 1.123 148 R CA 2.050 58.177 56.100 0.045 0.000 0.975 148 R CB -0.964 29.353 30.300 0.028 0.000 0.866 148 R HN 0.706 nan 8.270 nan 0.000 0.446 149 N N -0.118 118.610 118.700 0.047 0.000 2.336 149 N HA 0.086 4.851 4.740 0.041 0.000 0.189 149 N C 1.044 176.588 175.510 0.056 0.000 1.113 149 N CA 0.662 53.741 53.050 0.048 0.000 0.858 149 N CB 0.819 39.330 38.487 0.039 0.000 0.970 149 N HN 0.486 nan 8.380 nan 0.000 0.471 150 G N -0.185 108.650 108.800 0.059 0.000 2.217 150 G HA2 -0.334 3.651 3.960 0.041 0.000 0.246 150 G HA3 -0.334 3.651 3.960 0.041 0.000 0.246 150 G C 0.033 174.966 174.900 0.055 0.000 0.990 150 G CA 0.288 45.419 45.100 0.051 0.000 0.627 150 G HN 0.659 nan 8.290 nan 0.000 0.522 151 K N 2.512 122.950 120.400 0.063 0.000 2.412 151 K HA 0.507 4.851 4.320 0.041 0.000 0.281 151 K C 1.019 177.667 176.600 0.081 0.000 1.027 151 K CA 0.594 56.925 56.287 0.072 0.000 0.989 151 K CB 0.355 32.893 32.500 0.064 0.000 0.935 151 K HN 0.474 nan 8.250 nan 0.000 0.475 152 T N 0.711 115.321 114.554 0.093 0.000 2.909 152 T HA 0.205 4.580 4.350 0.041 0.000 0.289 152 T C 0.912 175.674 174.700 0.102 0.000 1.005 152 T CA -0.220 61.948 62.100 0.113 0.000 1.084 152 T CB 1.339 70.281 68.868 0.124 0.000 0.975 152 T HN 0.544 nan 8.240 nan 0.000 0.509 153 S N 0.987 116.767 115.700 0.133 0.000 2.548 153 S HA 0.258 4.752 4.470 0.041 0.000 0.215 153 S C 0.413 175.047 174.600 0.058 0.000 0.976 153 S CA -0.372 57.894 58.200 0.109 0.000 0.908 153 S CB -0.250 63.039 63.200 0.149 0.000 0.781 153 S HN 0.748 nan 8.310 nan 0.000 0.519 154 K N 0.586 120.992 120.400 0.011 0.000 2.482 154 K HA 0.469 4.813 4.320 0.041 0.000 0.257 154 K C -1.481 175.081 176.600 -0.063 0.000 0.969 154 K CA -0.928 55.290 56.287 -0.116 0.000 0.842 154 K CB 1.531 33.778 32.500 -0.422 0.000 1.359 154 K HN -0.092 nan 8.250 nan 0.000 0.441 155 K N 2.478 122.842 120.400 -0.059 0.000 2.316 155 K HA 0.209 4.554 4.320 0.041 0.000 0.289 155 K C -0.682 175.920 176.600 0.003 0.000 1.070 155 K CA -0.196 56.089 56.287 -0.003 0.000 0.928 155 K CB 0.283 32.781 32.500 -0.003 0.000 1.039 155 K HN 0.390 nan 8.250 nan 0.000 0.480 156 I N 5.361 125.975 120.570 0.073 0.000 2.307 156 I HA 0.224 4.418 4.170 0.041 0.000 0.289 156 I C 0.132 176.369 176.117 0.200 0.000 1.021 156 I CA -0.423 60.949 61.300 0.120 0.000 1.224 156 I CB 0.448 38.542 38.000 0.157 0.000 1.376 156 I HN 0.751 nan 8.210 nan 0.000 0.470 157 T N 3.793 118.442 114.554 0.159 0.000 2.924 157 T HA 0.702 5.077 4.350 0.041 0.000 0.291 157 T C -0.129 174.669 174.700 0.163 0.000 1.045 157 T CA -0.739 61.450 62.100 0.149 0.000 1.015 157 T CB 2.183 71.096 68.868 0.076 0.000 1.103 157 T HN 0.284 nan 8.240 nan 0.000 0.496 158 I N 2.618 123.246 120.570 0.097 0.000 2.256 158 I HA 0.328 4.522 4.170 0.041 0.000 0.294 158 I C 1.588 177.718 176.117 0.023 0.000 1.127 158 I CA -0.769 60.540 61.300 0.015 0.000 1.247 158 I CB 0.602 38.454 38.000 -0.247 0.000 1.460 158 I HN 0.974 nan 8.210 nan 0.000 0.511 159 A N 4.223 127.086 122.820 0.072 0.000 1.930 159 A HA -0.087 4.258 4.320 0.041 0.000 0.217 159 A C 0.753 178.379 177.584 0.070 0.000 1.175 159 A CA 1.414 53.490 52.037 0.066 0.000 0.627 159 A CB -0.068 18.978 19.000 0.077 0.000 0.815 159 A HN 0.650 nan 8.150 nan 0.000 0.443 160 D N -3.239 117.225 120.400 0.107 0.000 2.609 160 D HA 0.531 5.196 4.640 0.041 0.000 0.239 160 D C -1.272 175.087 176.300 0.097 0.000 1.229 160 D CA 0.200 54.273 54.000 0.122 0.000 0.808 160 D CB 1.929 42.863 40.800 0.223 0.000 1.448 160 D HN 0.538 nan 8.370 nan 0.000 0.433 161 C N 0.217 119.465 119.300 -0.088 0.000 3.307 161 C HA 1.101 5.586 4.460 0.041 0.000 0.333 161 C C 0.067 174.628 174.990 -0.716 0.000 1.291 161 C CA -0.037 58.712 59.018 -0.449 0.000 1.273 161 C CB 1.129 28.805 27.740 -0.108 0.000 1.580 161 C HN 0.848 nan 8.230 nan 0.000 0.481 162 G N 0.365 108.473 108.800 -1.153 0.000 2.325 162 G HA2 0.517 4.502 3.960 0.041 0.000 0.295 162 G HA3 0.517 4.502 3.960 0.041 0.000 0.295 162 G C -2.393 172.322 174.900 -0.309 0.000 1.274 162 G CA -0.376 44.394 45.100 -0.549 0.000 0.857 162 G HN 1.105 nan 8.290 nan 0.000 0.499 163 Q N -0.088 119.736 119.800 0.040 0.000 2.316 163 Q HA 0.703 5.068 4.340 0.041 0.000 0.264 163 Q C -0.430 175.711 176.000 0.235 0.000 0.987 163 Q CA -0.659 55.223 55.803 0.130 0.000 0.852 163 Q CB 1.503 30.277 28.738 0.060 0.000 1.287 163 Q HN 0.507 nan 8.270 nan 0.000 0.448 164 L N 0.000 121.367 121.223 0.239 0.000 2.949 164 L HA 0.000 4.365 4.340 0.041 0.000 0.249 164 L CA 0.000 54.939 54.840 0.166 0.000 0.813 164 L CB 0.000 42.142 42.059 0.139 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502