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 3gkk_1_A DATA FIRST_RESID 0 DATA SEQUENCE AMTDAVLELP AATFDLPLSL SGGTQTTLRA HAGHWLVIYF YPKDSTPGcT DATA SEQUENCE TEGLDFNALL PEFDKAGAKI LGVSRDSVKX XXNFcAKQGF AFPLVSDGDE DATA SEQUENCE ALCRAFDVIK EKNMYGKQVL GIERSTFLLS PEGQVVQAWR KVKVAGHADA DATA SEQUENCE VLAALKAHA 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.599 177.584 0.026 0.000 1.274 0 A CA 0.000 52.050 52.037 0.022 0.000 0.836 0 A CB 0.000 19.018 19.000 0.030 0.000 0.831 1 M N 1.372 120.978 119.600 0.009 0.000 2.630 1 M HA 0.055 4.535 4.480 0.001 0.000 0.254 1 M C 1.148 177.455 176.300 0.010 0.000 1.092 1 M CA 2.847 58.146 55.300 -0.002 0.000 1.087 1 M CB -0.732 31.847 32.600 -0.036 0.000 1.453 1 M HN 0.925 nan 8.290 nan 0.000 0.509 2 T N -3.646 110.933 114.554 0.042 0.000 3.060 2 T HA 0.192 4.542 4.350 0.001 0.000 0.249 2 T C 0.291 175.108 174.700 0.195 0.000 1.079 2 T CA -0.452 61.727 62.100 0.131 0.000 1.013 2 T CB -0.431 68.509 68.868 0.119 0.000 0.975 2 T HN 0.280 nan 8.240 nan 0.000 0.518 3 D N 2.530 123.003 120.400 0.122 0.000 2.378 3 D HA 0.458 5.098 4.640 0.001 0.000 0.238 3 D C 0.388 176.756 176.300 0.115 0.000 1.180 3 D CA 0.065 54.125 54.000 0.101 0.000 0.895 3 D CB 0.660 41.497 40.800 0.063 0.000 1.192 3 D HN 0.486 nan 8.370 nan 0.000 0.438 4 A N 0.560 123.433 122.820 0.088 0.000 2.388 4 A HA 0.300 4.620 4.320 0.001 0.000 0.257 4 A C 1.164 178.788 177.584 0.067 0.000 1.095 4 A CA -0.453 51.634 52.037 0.084 0.000 0.791 4 A CB 0.437 19.476 19.000 0.064 0.000 1.029 4 A HN 0.453 nan 8.150 nan 0.000 0.489 5 V N -0.037 119.921 119.914 0.073 0.000 3.660 5 V HA 0.504 4.624 4.120 0.001 0.000 0.276 5 V C 0.140 176.272 176.094 0.063 0.000 1.317 5 V CA 0.324 62.659 62.300 0.058 0.000 1.097 5 V CB -0.754 31.096 31.823 0.045 0.000 0.863 5 V HN 0.709 nan 8.190 nan 0.000 0.438 6 L N 0.496 121.759 121.223 0.067 0.000 2.472 6 L HA 0.734 5.074 4.340 0.001 0.000 0.260 6 L C -1.391 175.476 176.870 -0.006 0.000 0.963 6 L CA -0.267 54.594 54.840 0.035 0.000 0.829 6 L CB 2.408 44.506 42.059 0.065 0.000 1.348 6 L HN 0.045 nan 8.230 nan 0.000 0.408 7 E N 4.808 124.984 120.200 -0.040 0.000 2.158 7 E HA 0.499 4.849 4.350 0.001 0.000 0.271 7 E C -1.271 175.267 176.600 -0.103 0.000 0.911 7 E CA -0.389 55.983 56.400 -0.047 0.000 0.767 7 E CB 2.137 31.818 29.700 -0.031 0.000 1.120 7 E HN 0.557 nan 8.360 nan 0.000 0.405 8 L N 3.454 124.616 121.223 -0.103 0.000 2.334 8 L HA 0.448 4.788 4.340 0.001 0.000 0.275 8 L C -2.046 174.792 176.870 -0.054 0.000 1.036 8 L CA -2.070 52.668 54.840 -0.171 0.000 0.807 8 L CB 0.834 42.728 42.059 -0.275 0.000 1.231 8 L HN 0.171 nan 8.230 nan 0.000 0.438 9 P HA 0.078 nan 4.420 nan 0.000 0.268 9 P C 0.225 177.559 177.300 0.057 0.000 1.204 9 P CA -0.125 62.961 63.100 -0.023 0.000 0.768 9 P CB 1.083 32.756 31.700 -0.045 0.000 0.842 10 A N 3.774 126.632 122.820 0.063 0.000 1.917 10 A HA -0.212 4.108 4.320 0.001 0.000 0.219 10 A C 2.084 179.776 177.584 0.180 0.000 1.182 10 A CA 2.106 54.208 52.037 0.108 0.000 0.633 10 A CB -1.548 17.458 19.000 0.011 0.000 0.819 10 A HN 0.578 nan 8.150 nan 0.000 0.448 11 A N -1.042 121.834 122.820 0.093 0.000 2.131 11 A HA -0.054 4.266 4.320 0.001 0.000 0.220 11 A C 2.126 179.761 177.584 0.086 0.000 1.158 11 A CA 2.056 54.140 52.037 0.079 0.000 0.665 11 A CB -1.165 17.855 19.000 0.034 0.000 0.795 11 A HN 0.471 nan 8.150 nan 0.000 0.460 12 T N -0.370 114.226 114.554 0.071 0.000 2.803 12 T HA -0.139 4.212 4.350 0.001 0.000 0.269 12 T C 1.198 175.844 174.700 -0.089 0.000 1.052 12 T CA 1.474 63.544 62.100 -0.051 0.000 1.136 12 T CB -0.465 68.273 68.868 -0.217 0.000 0.864 12 T HN 0.505 nan 8.240 nan 0.000 0.467 13 F N 1.624 121.575 119.950 0.002 0.000 2.641 13 F HA 0.043 4.574 4.527 0.006 0.000 0.298 13 F C 1.630 177.443 175.800 0.023 0.000 1.146 13 F CA 0.432 58.442 58.000 0.017 0.000 1.464 13 F CB -0.077 38.922 39.000 -0.002 0.000 1.101 13 F HN 0.176 nan 8.300 nan 0.000 0.585 14 D N -0.224 120.261 120.400 0.141 0.000 2.513 14 D HA 0.175 4.816 4.640 0.001 0.000 0.222 14 D C 0.285 176.617 176.300 0.053 0.000 1.210 14 D CA 0.147 54.203 54.000 0.092 0.000 0.825 14 D CB 0.596 41.445 40.800 0.081 0.000 1.037 14 D HN 0.150 nan 8.370 nan 0.000 0.506 15 L N 3.455 124.700 121.223 0.037 0.000 2.410 15 L HA 0.196 4.536 4.340 0.001 0.000 0.273 15 L C -1.924 174.959 176.870 0.022 0.000 1.152 15 L CA -1.299 53.555 54.840 0.023 0.000 0.855 15 L CB 0.340 42.409 42.059 0.016 0.000 1.129 15 L HN -0.259 nan 8.230 nan 0.000 0.463 16 P HA 0.188 nan 4.420 nan 0.000 0.276 16 P C -1.129 176.177 177.300 0.011 0.000 1.235 16 P CA -0.088 63.024 63.100 0.019 0.000 0.772 16 P CB 0.950 32.660 31.700 0.017 0.000 0.871 17 L N 2.288 123.517 121.223 0.010 0.000 2.356 17 L HA 0.305 4.646 4.340 0.001 0.000 0.277 17 L C 0.418 177.290 176.870 0.004 0.000 0.996 17 L CA -0.630 54.208 54.840 -0.004 0.000 0.822 17 L CB 1.846 43.891 42.059 -0.024 0.000 1.256 17 L HN 0.256 nan 8.230 nan 0.000 0.413 18 S N 3.993 119.692 115.700 -0.001 0.000 2.474 18 S HA 0.510 4.980 4.470 0.001 0.000 0.276 18 S C 0.165 174.768 174.600 0.005 0.000 1.227 18 S CA -0.528 57.675 58.200 0.004 0.000 1.050 18 S CB 0.618 63.819 63.200 0.002 0.000 0.939 18 S HN 0.331 nan 8.310 nan 0.000 0.490 19 L N 1.661 122.890 121.223 0.011 0.000 2.569 19 L HA 0.474 4.814 4.340 0.001 0.000 0.247 19 L C 0.995 177.867 176.870 0.004 0.000 1.135 19 L CA -0.686 54.162 54.840 0.013 0.000 0.812 19 L CB 0.438 42.508 42.059 0.019 0.000 1.431 19 L HN 0.538 nan 8.230 nan 0.000 0.499 20 S N -0.755 114.943 115.700 -0.002 0.000 2.565 20 S HA 0.457 4.927 4.470 0.001 0.000 0.276 20 S C 0.754 175.347 174.600 -0.011 0.000 1.326 20 S CA 0.267 58.458 58.200 -0.014 0.000 1.045 20 S CB 0.652 63.833 63.200 -0.031 0.000 0.918 20 S HN 0.919 nan 8.310 nan 0.000 0.505 21 G N 2.713 111.505 108.800 -0.012 0.000 2.258 21 G HA2 -0.067 3.893 3.960 0.001 0.000 0.233 21 G HA3 -0.067 3.893 3.960 0.001 0.000 0.233 21 G C 1.252 176.149 174.900 -0.005 0.000 1.006 21 G CA 0.529 45.623 45.100 -0.010 0.000 0.620 21 G HN 2.235 nan 8.290 nan 0.000 0.511 22 G N -1.412 107.387 108.800 -0.002 0.000 2.213 22 G HA2 0.095 4.055 3.960 0.001 0.000 0.236 22 G HA3 0.095 4.055 3.960 0.001 0.000 0.236 22 G C 1.033 175.935 174.900 0.004 0.000 0.991 22 G CA 1.529 46.629 45.100 0.001 0.000 0.629 22 G HN 2.410 nan 8.290 nan 0.000 0.517 23 T N -0.856 113.701 114.554 0.005 0.000 2.816 23 T HA 0.663 5.014 4.350 0.001 0.000 0.282 23 T C 0.064 174.772 174.700 0.013 0.000 0.993 23 T CA -0.106 61.999 62.100 0.008 0.000 0.994 23 T CB 1.805 70.678 68.868 0.008 0.000 1.025 23 T HN 0.337 nan 8.240 nan 0.000 0.529 24 Q N -0.060 119.750 119.800 0.016 0.000 2.297 24 Q HA 0.671 5.011 4.340 0.001 0.000 0.269 24 Q C -0.327 175.693 176.000 0.033 0.000 1.051 24 Q CA -0.765 55.051 55.803 0.022 0.000 0.869 24 Q CB 1.902 30.652 28.738 0.020 0.000 1.346 24 Q HN 0.859 nan 8.270 nan 0.000 0.457 25 T N -0.308 114.274 114.554 0.048 0.000 2.812 25 T HA 0.751 5.101 4.350 0.001 0.000 0.294 25 T C -1.155 173.596 174.700 0.085 0.000 1.159 25 T CA -0.169 61.978 62.100 0.079 0.000 1.008 25 T CB 1.763 70.710 68.868 0.132 0.000 1.289 25 T HN 0.803 nan 8.240 nan 0.000 0.514 26 T N -0.268 114.363 114.554 0.129 0.000 2.787 26 T HA 0.506 4.856 4.350 0.001 0.000 0.297 26 T C 1.132 175.944 174.700 0.186 0.000 1.221 26 T CA -0.904 61.262 62.100 0.110 0.000 1.006 26 T CB 0.715 69.639 68.868 0.095 0.000 1.328 26 T HN 0.413 nan 8.240 nan 0.000 0.509 27 L N 0.087 121.366 121.223 0.094 0.000 2.156 27 L HA 0.101 4.441 4.340 0.001 0.000 0.208 27 L C 3.059 180.093 176.870 0.273 0.000 1.095 27 L CA 0.997 55.894 54.840 0.095 0.000 0.770 27 L CB -0.483 41.472 42.059 -0.172 0.000 0.914 27 L HN 0.740 nan 8.230 nan 0.000 0.439 28 R N 0.888 121.552 120.500 0.272 0.000 2.096 28 R HA -0.170 4.170 4.340 0.001 0.000 0.235 28 R C 2.247 178.618 176.300 0.119 0.000 1.127 28 R CA 1.383 57.610 56.100 0.212 0.000 0.968 28 R CB -0.173 30.217 30.300 0.150 0.000 0.861 28 R HN 0.325 nan 8.270 nan 0.000 0.440 29 A N -0.128 122.767 122.820 0.126 0.000 2.125 29 A HA -0.145 4.175 4.320 0.001 0.000 0.219 29 A C 1.005 178.542 177.584 -0.079 0.000 1.156 29 A CA 1.357 53.407 52.037 0.022 0.000 0.671 29 A CB -0.448 18.553 19.000 0.003 0.000 0.794 29 A HN 0.497 nan 8.150 nan 0.000 0.459 30 H N -0.769 118.293 119.070 -0.015 0.000 2.529 30 H HA 0.538 5.095 4.556 0.002 0.000 0.277 30 H C 1.000 176.031 175.328 -0.496 0.000 1.004 30 H CA 0.035 55.990 56.048 -0.155 0.000 1.167 30 H CB -0.033 29.749 29.762 0.034 0.000 1.445 30 H HN 0.499 nan 8.280 nan 0.000 0.554 31 A N 0.129 122.860 122.820 -0.149 0.000 2.445 31 A HA 0.446 4.766 4.320 0.001 0.000 0.242 31 A C 1.640 179.068 177.584 -0.259 0.000 1.075 31 A CA 0.684 52.617 52.037 -0.173 0.000 0.777 31 A CB -0.334 18.617 19.000 -0.081 0.000 1.013 31 A HN 0.623 nan 8.150 nan 0.000 0.493 32 G N 0.366 109.039 108.800 -0.211 0.000 2.232 32 G HA2 -0.070 3.891 3.960 0.001 0.000 0.226 32 G HA3 -0.070 3.891 3.960 0.001 0.000 0.226 32 G C 0.027 174.910 174.900 -0.029 0.000 0.996 32 G CA 0.946 45.978 45.100 -0.114 0.000 0.626 32 G HN 2.415 nan 8.290 nan 0.000 0.509 33 H N -2.442 116.644 119.070 0.025 0.000 2.985 33 H HA 0.656 5.212 4.556 -0.000 0.000 0.360 33 H C -0.545 174.828 175.328 0.075 0.000 1.221 33 H CA -2.079 54.023 56.048 0.090 0.000 1.121 33 H CB 0.041 29.892 29.762 0.147 0.000 1.854 33 H HN 0.181 nan 8.280 nan 0.000 0.551 34 W N 0.956 122.464 121.300 0.345 0.000 2.137 34 W HA 0.374 5.033 4.660 -0.001 0.000 0.344 34 W C -0.491 176.233 176.519 0.342 0.000 1.286 34 W CA -0.018 57.487 57.345 0.267 0.000 1.240 34 W CB 0.497 30.076 29.460 0.198 0.000 1.141 34 W HN 0.557 nan 8.180 nan 0.000 0.579 35 L N 3.204 124.686 121.223 0.432 0.000 2.438 35 L HA 0.583 4.924 4.340 0.001 0.000 0.270 35 L C -1.327 175.639 176.870 0.160 0.000 0.972 35 L CA -0.769 54.229 54.840 0.264 0.000 0.831 35 L CB 1.708 43.869 42.059 0.169 0.000 1.273 35 L HN 0.124 nan 8.230 nan 0.000 0.405 36 V N 6.713 126.621 119.914 -0.009 0.000 2.350 36 V HA 0.469 4.589 4.120 0.001 0.000 0.276 36 V C 0.038 175.992 176.094 -0.233 0.000 1.028 36 V CA -0.200 62.027 62.300 -0.121 0.000 0.860 36 V CB 1.246 32.820 31.823 -0.414 0.000 0.990 36 V HN 0.585 nan 8.190 nan 0.000 0.453 37 I N 6.943 127.436 120.570 -0.128 0.000 2.382 37 I HA 0.421 4.591 4.170 0.001 0.000 0.285 37 I C -0.776 175.233 176.117 -0.180 0.000 1.007 37 I CA -0.717 60.411 61.300 -0.287 0.000 1.142 37 I CB 1.100 38.884 38.000 -0.359 0.000 1.289 37 I HN 0.712 nan 8.210 nan 0.000 0.453 38 Y N 4.896 124.944 120.300 -0.421 0.000 2.393 38 Y HA 0.742 5.295 4.550 0.005 0.000 0.341 38 Y C -1.566 174.210 175.900 -0.207 0.000 0.988 38 Y CA -1.498 56.488 58.100 -0.190 0.000 1.078 38 Y CB 0.937 39.300 38.460 -0.161 0.000 1.203 38 Y HN 0.236 nan 8.280 nan 0.000 0.453 39 F N 4.489 124.507 119.950 0.114 0.000 2.443 39 F HA 0.540 5.060 4.527 -0.012 0.000 0.335 39 F C -0.658 175.261 175.800 0.198 0.000 1.104 39 F CA -0.940 57.073 58.000 0.022 0.000 1.013 39 F CB 1.383 40.391 39.000 0.014 0.000 1.136 39 F HN 0.623 nan 8.300 nan 0.000 0.470 40 Y N 1.572 121.992 120.300 0.200 0.000 2.524 40 Y HA 0.734 5.301 4.550 0.028 0.000 0.347 40 Y C -3.279 172.708 175.900 0.146 0.000 1.005 40 Y CA -3.737 54.479 58.100 0.194 0.000 1.025 40 Y CB 1.057 39.653 38.460 0.228 0.000 1.275 40 Y HN 0.250 nan 8.280 nan 0.000 0.460 41 P HA 0.172 nan 4.420 nan 0.000 0.278 41 P C -0.294 177.101 177.300 0.159 0.000 1.238 41 P CA -0.420 62.741 63.100 0.103 0.000 0.794 41 P CB 1.853 33.617 31.700 0.106 0.000 0.955 42 K N 1.551 121.997 120.400 0.076 0.000 2.296 42 K HA -0.066 4.254 4.320 0.001 0.000 0.200 42 K C 1.010 177.690 176.600 0.133 0.000 1.048 42 K CA 1.187 57.545 56.287 0.119 0.000 0.966 42 K CB -0.563 31.971 32.500 0.057 0.000 0.754 42 K HN 0.582 nan 8.250 nan 0.000 0.466 43 D N -0.149 120.315 120.400 0.106 0.000 2.371 43 D HA -0.053 4.588 4.640 0.001 0.000 0.234 43 D C -0.008 176.358 176.300 0.109 0.000 1.049 43 D CA 0.162 54.221 54.000 0.098 0.000 0.907 43 D CB 0.066 40.910 40.800 0.072 0.000 0.891 43 D HN -0.182 nan 8.370 nan 0.000 0.531 44 S N -0.757 115.027 115.700 0.140 0.000 2.524 44 S HA 0.270 4.740 4.470 0.001 0.000 0.227 44 S C 0.727 175.425 174.600 0.162 0.000 1.304 44 S CA -0.617 57.663 58.200 0.134 0.000 1.185 44 S CB 0.599 63.872 63.200 0.122 0.000 1.104 44 S HN 0.052 nan 8.310 nan 0.000 0.475 45 T N 4.810 119.452 114.554 0.148 0.000 2.777 45 T HA -0.010 4.340 4.350 0.001 0.000 0.266 45 T C -1.142 173.655 174.700 0.162 0.000 1.040 45 T CA 1.422 63.623 62.100 0.170 0.000 1.141 45 T CB -0.845 68.120 68.868 0.161 0.000 0.868 45 T HN 0.460 nan 8.240 nan 0.000 0.444 46 P HA -0.015 nan 4.420 nan 0.000 0.216 46 P C 1.724 179.083 177.300 0.099 0.000 1.153 46 P CA 1.037 64.199 63.100 0.104 0.000 0.848 46 P CB -0.421 31.318 31.700 0.064 0.000 0.787 47 G N -1.032 107.824 108.800 0.094 0.000 2.422 47 G HA2 -0.280 3.681 3.960 0.001 0.000 0.218 47 G HA3 -0.280 3.681 3.960 0.001 0.000 0.218 47 G C 1.800 176.748 174.900 0.081 0.000 1.140 47 G CA 0.794 45.943 45.100 0.081 0.000 0.775 47 G HN 0.331 nan 8.290 nan 0.000 0.545 48 c N 0.406 119.066 118.600 0.100 0.000 2.446 48 c HA 0.008 4.578 4.570 0.001 0.000 0.277 48 c C 3.101 177.229 174.090 0.063 0.000 1.275 48 c CA 2.002 58.327 56.329 -0.008 0.000 1.727 48 c CB -0.955 41.552 42.510 -0.005 0.000 2.010 48 c HN 0.372 nan 8.230 nan 0.000 0.486 49 T N 0.364 115.013 114.554 0.159 0.000 2.708 49 T HA -0.130 4.220 4.350 0.001 0.000 0.266 49 T C 1.783 176.584 174.700 0.170 0.000 1.037 49 T CA 2.405 64.651 62.100 0.243 0.000 1.146 49 T CB -0.575 68.453 68.868 0.266 0.000 0.865 49 T HN 0.662 nan 8.240 nan 0.000 0.435 50 T N 1.429 116.037 114.554 0.090 0.000 2.737 50 T HA -0.080 4.271 4.350 0.001 0.000 0.265 50 T C 1.947 176.613 174.700 -0.058 0.000 1.038 50 T CA 1.361 63.477 62.100 0.026 0.000 1.144 50 T CB -0.241 68.634 68.868 0.012 0.000 0.866 50 T HN 0.533 nan 8.240 nan 0.000 0.434 51 E N 0.579 120.731 120.200 -0.080 0.000 2.077 51 E HA -0.104 4.246 4.350 0.001 0.000 0.193 51 E C 2.427 178.878 176.600 -0.248 0.000 0.989 51 E CA 1.187 57.474 56.400 -0.188 0.000 0.800 51 E CB -0.464 29.163 29.700 -0.123 0.000 0.746 51 E HN 0.495 nan 8.360 nan 0.000 0.452 52 G N 1.158 109.812 108.800 -0.244 0.000 2.421 52 G HA2 -0.237 3.723 3.960 0.001 0.000 0.216 52 G HA3 -0.237 3.723 3.960 0.001 0.000 0.216 52 G C 1.573 176.149 174.900 -0.540 0.000 1.171 52 G CA 0.718 45.418 45.100 -0.667 0.000 0.775 52 G HN 0.221 nan 8.290 nan 0.000 0.543 53 L N 0.380 121.515 121.223 -0.147 0.000 2.131 53 L HA -0.049 4.291 4.340 0.001 0.000 0.210 53 L C 2.460 179.319 176.870 -0.019 0.000 1.092 53 L CA 0.930 55.801 54.840 0.052 0.000 0.759 53 L CB -0.323 41.811 42.059 0.125 0.000 0.903 53 L HN 0.100 nan 8.230 nan 0.000 0.435 54 D N -0.127 120.196 120.400 -0.128 0.000 2.097 54 D HA -0.165 4.475 4.640 0.001 0.000 0.197 54 D C 2.062 178.237 176.300 -0.208 0.000 0.984 54 D CA 1.376 55.251 54.000 -0.209 0.000 0.826 54 D CB -0.186 40.397 40.800 -0.362 0.000 0.973 54 D HN 0.129 nan 8.370 nan 0.000 0.460 55 F N 0.862 120.683 119.950 -0.215 0.000 2.171 55 F HA -0.096 4.430 4.527 -0.001 0.000 0.300 55 F C 2.195 177.972 175.800 -0.039 0.000 1.090 55 F CA 0.819 58.661 58.000 -0.263 0.000 1.293 55 F CB -0.713 37.882 39.000 -0.676 0.000 1.013 55 F HN -0.065 nan 8.300 nan 0.000 0.486 56 N N 0.312 119.184 118.700 0.287 0.000 2.166 56 N HA -0.156 4.585 4.740 0.001 0.000 0.186 56 N C 1.803 177.432 175.510 0.198 0.000 1.019 56 N CA 1.331 54.574 53.050 0.322 0.000 0.856 56 N CB -0.260 38.397 38.487 0.283 0.000 0.993 56 N HN 0.164 nan 8.380 nan 0.000 0.426 57 A N -0.173 122.721 122.820 0.124 0.000 2.015 57 A HA 0.039 4.359 4.320 0.001 0.000 0.219 57 A C 1.891 179.528 177.584 0.089 0.000 1.163 57 A CA 0.800 52.886 52.037 0.082 0.000 0.646 57 A CB -0.381 18.639 19.000 0.033 0.000 0.806 57 A HN 0.366 nan 8.150 nan 0.000 0.448 58 L N -0.743 120.560 121.223 0.134 0.000 2.607 58 L HA 0.114 4.455 4.340 0.001 0.000 0.228 58 L C 1.959 179.021 176.870 0.320 0.000 1.123 58 L CA -0.242 54.700 54.840 0.170 0.000 0.890 58 L CB -0.020 42.150 42.059 0.185 0.000 1.103 58 L HN 0.320 nan 8.230 nan 0.000 0.468 59 L N 1.552 122.952 121.223 0.295 0.000 2.043 59 L HA -0.136 4.204 4.340 0.001 0.000 0.212 59 L C -0.462 176.540 176.870 0.219 0.000 1.075 59 L CA 2.304 57.314 54.840 0.284 0.000 0.752 59 L CB -1.197 41.001 42.059 0.231 0.000 0.891 59 L HN 0.114 nan 8.230 nan 0.000 0.432 60 P HA -0.159 nan 4.420 nan 0.000 0.216 60 P C 1.289 178.626 177.300 0.062 0.000 1.150 60 P CA 1.531 64.683 63.100 0.087 0.000 0.837 60 P CB 0.028 31.762 31.700 0.057 0.000 0.786 61 E N -1.899 118.319 120.200 0.031 0.000 2.107 61 E HA -0.103 4.247 4.350 0.001 0.000 0.191 61 E C 1.711 178.258 176.600 -0.088 0.000 0.982 61 E CA 0.723 57.084 56.400 -0.066 0.000 0.809 61 E CB -0.488 29.119 29.700 -0.155 0.000 0.756 61 E HN 0.207 nan 8.360 nan 0.000 0.459 62 F N 1.428 121.370 119.950 -0.015 0.000 2.134 62 F HA -0.181 4.348 4.527 0.004 0.000 0.299 62 F C 2.149 177.943 175.800 -0.010 0.000 1.097 62 F CA 1.618 59.607 58.000 -0.019 0.000 1.264 62 F CB -0.262 38.727 39.000 -0.019 0.000 1.001 62 F HN 0.007 nan 8.300 nan 0.000 0.479 63 D N 0.062 120.576 120.400 0.189 0.000 2.097 63 D HA -0.175 4.465 4.640 0.001 0.000 0.195 63 D C 1.974 178.316 176.300 0.071 0.000 0.989 63 D CA 1.499 55.563 54.000 0.106 0.000 0.827 63 D CB -0.056 40.794 40.800 0.083 0.000 0.966 63 D HN 0.124 nan 8.370 nan 0.000 0.456 64 K N -0.331 120.096 120.400 0.045 0.000 2.211 64 K HA 0.034 4.354 4.320 0.001 0.000 0.203 64 K C 1.853 178.461 176.600 0.014 0.000 1.050 64 K CA 0.963 57.264 56.287 0.022 0.000 0.945 64 K CB -0.002 32.498 32.500 0.001 0.000 0.732 64 K HN 0.127 nan 8.250 nan 0.000 0.451 65 A N 0.544 123.362 122.820 -0.003 0.000 2.238 65 A HA 0.184 4.504 4.320 0.001 0.000 0.208 65 A C 1.230 178.826 177.584 0.019 0.000 1.177 65 A CA 0.735 52.751 52.037 -0.036 0.000 0.804 65 A CB -0.325 18.605 19.000 -0.117 0.000 0.823 65 A HN 0.395 nan 8.150 nan 0.000 0.482 66 G N -2.325 106.531 108.800 0.093 0.000 2.149 66 G HA2 0.199 4.160 3.960 0.001 0.000 0.235 66 G HA3 0.199 4.160 3.960 0.001 0.000 0.235 66 G C 0.143 175.212 174.900 0.282 0.000 1.018 66 G CA 0.281 45.493 45.100 0.187 0.000 0.728 66 G HN 1.684 nan 8.290 nan 0.000 0.508 67 A N -0.750 122.201 122.820 0.218 0.000 2.469 67 A HA 0.898 5.219 4.320 0.001 0.000 0.299 67 A C -0.089 177.532 177.584 0.061 0.000 1.098 67 A CA -0.649 51.538 52.037 0.250 0.000 0.737 67 A CB 1.604 20.817 19.000 0.354 0.000 1.312 67 A HN 0.234 nan 8.150 nan 0.000 0.414 68 K N 0.288 120.676 120.400 -0.021 0.000 2.295 68 K HA 0.739 5.059 4.320 0.001 0.000 0.239 68 K C -1.291 175.237 176.600 -0.120 0.000 0.991 68 K CA -0.538 55.695 56.287 -0.089 0.000 0.845 68 K CB 1.982 34.412 32.500 -0.116 0.000 1.197 68 K HN 0.626 nan 8.250 nan 0.000 0.441 69 I N 2.020 122.465 120.570 -0.208 0.000 2.569 69 I HA 0.417 4.587 4.170 0.001 0.000 0.296 69 I C -0.815 175.126 176.117 -0.293 0.000 1.028 69 I CA -0.900 60.123 61.300 -0.462 0.000 1.082 69 I CB 1.730 39.151 38.000 -0.965 0.000 1.264 69 I HN 0.263 nan 8.210 nan 0.000 0.429 70 L N 4.070 125.069 121.223 -0.373 0.000 2.406 70 L HA 0.577 4.917 4.340 0.001 0.000 0.272 70 L C -0.141 176.443 176.870 -0.477 0.000 0.980 70 L CA -0.475 54.197 54.840 -0.281 0.000 0.831 70 L CB 2.079 43.920 42.059 -0.364 0.000 1.253 70 L HN 0.728 nan 8.230 nan 0.000 0.406 71 G N 3.351 111.934 108.800 -0.362 0.000 2.335 71 G HA2 0.572 4.533 3.960 0.001 0.000 0.316 71 G HA3 0.572 4.533 3.960 0.001 0.000 0.316 71 G C -0.901 173.741 174.900 -0.430 0.000 1.129 71 G CA -0.246 44.356 45.100 -0.831 0.000 0.899 71 G HN 0.282 nan 8.290 nan 0.000 0.448 72 V N 1.478 121.033 119.914 -0.598 0.000 2.604 72 V HA 0.808 4.928 4.120 0.001 0.000 0.305 72 V C 0.140 175.928 176.094 -0.509 0.000 1.043 72 V CA -0.559 61.441 62.300 -0.499 0.000 0.888 72 V CB 1.500 32.830 31.823 -0.821 0.000 0.995 72 V HN 0.856 nan 8.190 nan 0.000 0.429 73 S N 2.627 118.065 115.700 -0.436 0.000 2.790 73 S HA 0.697 5.168 4.470 0.001 0.000 0.292 73 S C -1.466 173.010 174.600 -0.207 0.000 1.197 73 S CA -0.770 57.124 58.200 -0.509 0.000 0.851 73 S CB 1.985 64.579 63.200 -1.010 0.000 1.217 73 S HN 0.753 nan 8.310 nan 0.000 0.526 74 R N 1.965 122.373 120.500 -0.153 0.000 2.483 74 R HA 0.308 4.648 4.340 0.001 0.000 0.303 74 R C -1.678 174.596 176.300 -0.043 0.000 0.987 74 R CA -0.351 55.710 56.100 -0.066 0.000 0.881 74 R CB 0.803 31.081 30.300 -0.037 0.000 1.177 74 R HN 0.696 nan 8.270 nan 0.000 0.451 75 D N 1.639 122.026 120.400 -0.022 0.000 2.533 75 D HA -0.031 4.609 4.640 0.001 0.000 0.236 75 D C -0.424 175.878 176.300 0.004 0.000 1.137 75 D CA 1.067 55.066 54.000 -0.001 0.000 0.867 75 D CB 0.954 41.757 40.800 0.004 0.000 1.170 75 D HN 0.361 nan 8.370 nan 0.000 0.474 76 S N 1.550 117.258 115.700 0.014 0.000 2.594 76 S HA 0.274 4.744 4.470 0.001 0.000 0.296 76 S C 1.069 175.683 174.600 0.023 0.000 1.124 76 S CA -0.952 57.258 58.200 0.017 0.000 1.011 76 S CB 1.316 64.528 63.200 0.020 0.000 1.016 76 S HN 0.129 nan 8.310 nan 0.000 0.485 77 V N 5.309 125.234 119.914 0.020 0.000 2.392 77 V HA -0.130 3.991 4.120 0.001 0.000 0.249 77 V C 1.472 177.581 176.094 0.025 0.000 1.059 77 V CA 1.853 64.165 62.300 0.020 0.000 1.051 77 V CB -1.008 30.824 31.823 0.016 0.000 0.658 77 V HN 0.836 nan 8.190 nan 0.000 0.455 83 F N 1.107 121.060 119.950 0.004 0.000 2.202 83 F HA -0.097 4.428 4.527 -0.003 0.000 0.301 83 F C 2.308 178.085 175.800 -0.038 0.000 1.082 83 F CA 1.886 59.877 58.000 -0.016 0.000 1.313 83 F CB -0.197 38.803 39.000 0.001 0.000 1.024 83 F HN 0.362 nan 8.300 nan 0.000 0.495 84 c N 0.195 118.817 118.600 0.037 0.000 2.446 84 c HA 0.016 4.587 4.570 0.001 0.000 0.277 84 c C 3.076 177.021 174.090 -0.243 0.000 1.275 84 c CA 1.250 57.550 56.329 -0.048 0.000 1.727 84 c CB -1.693 40.885 42.510 0.112 0.000 2.010 84 c HN 0.569 nan 8.230 nan 0.000 0.486 85 A N 0.161 122.895 122.820 -0.144 0.000 1.972 85 A HA -0.137 4.183 4.320 0.001 0.000 0.219 85 A C 2.170 179.559 177.584 -0.324 0.000 1.169 85 A CA 1.489 53.412 52.037 -0.189 0.000 0.635 85 A CB -0.530 18.433 19.000 -0.062 0.000 0.810 85 A HN 0.772 nan 8.150 nan 0.000 0.446 86 K N -0.415 119.781 120.400 -0.340 0.000 2.439 86 K HA -0.062 4.259 4.320 0.001 0.000 0.197 86 K C 1.793 178.098 176.600 -0.490 0.000 1.041 86 K CA 0.582 56.651 56.287 -0.363 0.000 0.970 86 K CB -0.038 32.270 32.500 -0.320 0.000 0.773 86 K HN 0.437 nan 8.250 nan 0.000 0.479 87 Q N 0.061 119.455 119.800 -0.676 0.000 2.135 87 Q HA -0.118 4.223 4.340 0.001 0.000 0.204 87 Q C 1.065 176.698 176.000 -0.612 0.000 0.981 87 Q CA 1.545 56.920 55.803 -0.712 0.000 0.856 87 Q CB -0.222 27.966 28.738 -0.917 0.000 0.902 87 Q HN 0.540 nan 8.270 nan 0.000 0.425 88 G N 0.798 109.176 108.800 -0.704 0.000 2.452 88 G HA2 -0.222 3.738 3.960 0.001 0.000 0.275 88 G HA3 -0.222 3.738 3.960 0.001 0.000 0.275 88 G C -0.378 174.302 174.900 -0.367 0.000 1.131 88 G CA -0.243 44.590 45.100 -0.444 0.000 1.031 88 G HN 0.203 nan 8.290 nan 0.000 0.511 89 F N -0.264 119.487 119.950 -0.331 0.000 2.459 89 F HA 0.409 4.934 4.527 -0.004 0.000 0.346 89 F C 1.714 177.257 175.800 -0.429 0.000 1.128 89 F CA -0.233 57.464 58.000 -0.505 0.000 1.268 89 F CB 1.068 39.398 39.000 -1.116 0.000 1.161 89 F HN 0.275 nan 8.300 nan 0.000 0.583 90 A N 3.456 126.246 122.820 -0.051 0.000 2.235 90 A HA 0.097 4.417 4.320 0.001 0.000 0.208 90 A C -0.040 177.594 177.584 0.083 0.000 1.172 90 A CA 0.223 52.274 52.037 0.024 0.000 0.786 90 A CB -1.119 17.940 19.000 0.098 0.000 0.804 90 A HN 0.612 nan 8.150 nan 0.000 0.479 91 F N -1.990 118.024 119.950 0.107 0.000 2.579 91 F HA 0.774 5.299 4.527 -0.004 0.000 0.324 91 F C -2.923 172.926 175.800 0.082 0.000 1.058 91 F CA -3.861 54.173 58.000 0.056 0.000 0.944 91 F CB 0.758 39.754 39.000 -0.008 0.000 1.245 91 F HN -0.208 nan 8.300 nan 0.000 0.477 92 P HA 0.287 nan 4.420 nan 0.000 0.275 92 P C -1.176 176.238 177.300 0.189 0.000 1.227 92 P CA -0.113 63.074 63.100 0.145 0.000 0.781 92 P CB 1.838 33.617 31.700 0.132 0.000 0.906 93 L N 3.297 124.580 121.223 0.100 0.000 2.307 93 L HA 0.508 4.848 4.340 0.001 0.000 0.284 93 L C 0.486 177.389 176.870 0.055 0.000 1.023 93 L CA -0.961 53.952 54.840 0.122 0.000 0.810 93 L CB 1.868 44.021 42.059 0.156 0.000 1.231 93 L HN 0.261 nan 8.230 nan 0.000 0.423 94 V N -0.031 119.889 119.914 0.009 0.000 3.001 94 V HA 0.670 4.791 4.120 0.001 0.000 0.314 94 V C -0.431 175.638 176.094 -0.043 0.000 1.099 94 V CA -0.670 61.617 62.300 -0.021 0.000 0.989 94 V CB 1.962 33.756 31.823 -0.048 0.000 1.040 94 V HN 0.692 nan 8.190 nan 0.000 0.434 95 S N 0.960 116.642 115.700 -0.030 0.000 2.449 95 S HA 0.439 4.909 4.470 0.001 0.000 0.310 95 S C -0.694 173.887 174.600 -0.031 0.000 1.096 95 S CA -0.334 57.845 58.200 -0.036 0.000 1.095 95 S CB 0.942 64.134 63.200 -0.014 0.000 1.007 95 S HN 1.072 nan 8.310 nan 0.000 0.474 96 D N 4.046 124.426 120.400 -0.033 0.000 2.524 96 D HA 0.375 5.015 4.640 0.001 0.000 0.222 96 D C 1.472 177.770 176.300 -0.003 0.000 1.142 96 D CA 0.031 54.028 54.000 -0.007 0.000 0.973 96 D CB 0.097 40.912 40.800 0.025 0.000 1.025 96 D HN 0.671 nan 8.370 nan 0.000 0.519 97 G N 3.063 111.861 108.800 -0.003 0.000 2.624 97 G HA2 -0.334 3.627 3.960 0.001 0.000 0.221 97 G HA3 -0.334 3.627 3.960 0.001 0.000 0.221 97 G C 1.033 175.934 174.900 0.001 0.000 1.169 97 G CA 1.443 46.543 45.100 -0.001 0.000 0.771 97 G HN 0.620 nan 8.290 nan 0.000 0.598 98 D N -0.821 119.581 120.400 0.004 0.000 2.402 98 D HA 0.141 4.781 4.640 0.001 0.000 0.216 98 D C 0.768 177.071 176.300 0.004 0.000 1.128 98 D CA 0.180 54.182 54.000 0.004 0.000 0.833 98 D CB -0.262 40.540 40.800 0.004 0.000 0.971 98 D HN 0.506 nan 8.370 nan 0.000 0.503 99 E N -1.376 118.829 120.200 0.008 0.000 3.496 99 E HA -0.304 4.046 4.350 0.001 0.000 0.300 99 E C 1.177 177.786 176.600 0.014 0.000 0.877 99 E CA 0.512 56.919 56.400 0.010 0.000 1.050 99 E CB -1.341 28.358 29.700 -0.002 0.000 1.532 99 E HN 0.437 nan 8.360 nan 0.000 0.447 100 A N 0.583 123.413 122.820 0.018 0.000 1.865 100 A HA -0.161 4.160 4.320 0.001 0.000 0.217 100 A C 2.023 179.629 177.584 0.037 0.000 1.191 100 A CA 1.791 53.837 52.037 0.016 0.000 0.623 100 A CB -0.357 18.651 19.000 0.014 0.000 0.826 100 A HN 0.275 nan 8.150 nan 0.000 0.444 101 L N -0.447 120.821 121.223 0.075 0.000 2.046 101 L HA -0.188 4.152 4.340 0.001 0.000 0.208 101 L C 2.564 179.563 176.870 0.214 0.000 1.077 101 L CA 2.110 57.048 54.840 0.164 0.000 0.747 101 L CB -0.524 41.641 42.059 0.177 0.000 0.896 101 L HN 0.501 nan 8.230 nan 0.000 0.432 102 C N -0.421 118.948 119.300 0.115 0.000 2.413 102 C HA -0.164 4.297 4.460 0.001 0.000 0.276 102 C C 2.801 177.733 174.990 -0.097 0.000 1.236 102 C CA 0.973 59.941 59.018 -0.083 0.000 1.735 102 C CB -1.119 26.584 27.740 -0.061 0.000 2.031 102 C HN 0.490 nan 8.230 nan 0.000 0.474 103 R N 0.801 121.279 120.500 -0.037 0.000 2.115 103 R HA -0.077 4.263 4.340 0.001 0.000 0.230 103 R C 2.360 178.622 176.300 -0.064 0.000 1.111 103 R CA 1.415 57.487 56.100 -0.047 0.000 0.976 103 R CB -0.462 29.819 30.300 -0.032 0.000 0.870 103 R HN 0.568 nan 8.270 nan 0.000 0.445 104 A N 0.502 123.289 122.820 -0.055 0.000 1.933 104 A HA -0.126 4.194 4.320 0.001 0.000 0.218 104 A C 1.593 178.992 177.584 -0.310 0.000 1.175 104 A CA 1.178 53.117 52.037 -0.163 0.000 0.628 104 A CB -0.404 18.491 19.000 -0.174 0.000 0.814 104 A HN 0.225 nan 8.150 nan 0.000 0.444 105 F N -0.858 118.913 119.950 -0.298 0.000 2.797 105 F HA 0.153 4.678 4.527 -0.003 0.000 0.302 105 F C 0.696 176.327 175.800 -0.281 0.000 1.130 105 F CA 0.460 58.193 58.000 -0.444 0.000 1.387 105 F CB -0.005 38.538 39.000 -0.763 0.000 1.107 105 F HN 0.302 nan 8.300 nan 0.000 0.577 106 D N 0.079 120.435 120.400 -0.074 0.000 2.723 106 D HA -0.165 4.476 4.640 0.001 0.000 0.236 106 D C 0.879 177.162 176.300 -0.029 0.000 1.138 106 D CA 0.903 54.877 54.000 -0.043 0.000 0.676 106 D CB -0.922 39.868 40.800 -0.017 0.000 1.069 106 D HN 0.251 nan 8.370 nan 0.000 0.430 107 V N -2.374 117.472 119.914 -0.113 0.000 3.647 107 V HA 0.295 4.416 4.120 0.001 0.000 0.279 107 V C 1.068 177.111 176.094 -0.084 0.000 1.314 107 V CA -0.306 61.923 62.300 -0.118 0.000 1.125 107 V CB 0.094 31.718 31.823 -0.330 0.000 0.907 107 V HN 0.229 nan 8.190 nan 0.000 0.434 108 I N 3.227 123.754 120.570 -0.071 0.000 2.379 108 I HA 0.512 4.682 4.170 0.001 0.000 0.290 108 I C 0.118 176.222 176.117 -0.023 0.000 1.063 108 I CA 0.428 61.703 61.300 -0.042 0.000 1.351 108 I CB 0.466 38.443 38.000 -0.038 0.000 1.410 108 I HN 0.330 nan 8.210 nan 0.000 0.505 109 K N 4.852 125.244 120.400 -0.013 0.000 2.444 109 K HA 0.380 4.700 4.320 0.001 0.000 0.252 109 K C -0.384 176.214 176.600 -0.004 0.000 0.993 109 K CA -0.879 55.405 56.287 -0.006 0.000 0.847 109 K CB 2.061 34.561 32.500 0.001 0.000 1.340 109 K HN 0.458 nan 8.250 nan 0.000 0.446 110 E N 2.066 122.264 120.200 -0.003 0.000 2.290 110 E HA 0.094 4.444 4.350 0.001 0.000 0.277 110 E C -0.919 175.677 176.600 -0.005 0.000 1.035 110 E CA 0.153 56.551 56.400 -0.003 0.000 0.873 110 E CB 0.616 30.314 29.700 -0.002 0.000 1.029 110 E HN 0.254 nan 8.360 nan 0.000 0.419 111 K N 3.132 123.528 120.400 -0.008 0.000 2.395 111 K HA 0.287 4.607 4.320 0.001 0.000 0.247 111 K C -0.678 175.909 176.600 -0.022 0.000 0.973 111 K CA -1.080 55.197 56.287 -0.016 0.000 0.828 111 K CB 1.399 33.889 32.500 -0.017 0.000 1.272 111 K HN 0.370 nan 8.250 nan 0.000 0.439 112 N N 2.267 120.944 118.700 -0.038 0.000 2.437 112 N HA 0.215 4.956 4.740 0.001 0.000 0.259 112 N C -1.439 174.017 175.510 -0.091 0.000 0.983 112 N CA -0.380 52.643 53.050 -0.045 0.000 0.937 112 N CB 0.850 39.311 38.487 -0.043 0.000 1.122 112 N HN 0.441 nan 8.380 nan 0.000 0.499 113 M N 5.225 124.783 119.600 -0.069 0.000 2.027 113 M HA 0.282 4.763 4.480 0.001 0.000 0.329 113 M C -1.079 175.207 176.300 -0.023 0.000 0.971 113 M CA -0.211 55.017 55.300 -0.120 0.000 0.933 113 M CB -0.215 32.374 32.600 -0.018 0.000 1.392 113 M HN 0.436 nan 8.290 nan 0.000 0.394 114 Y N 2.836 123.143 120.300 0.013 0.000 3.305 114 Y HA -0.182 4.366 4.550 -0.003 0.000 0.212 114 Y C 1.295 177.200 175.900 0.009 0.000 1.248 114 Y CA 1.586 59.692 58.100 0.011 0.000 1.359 114 Y CB -2.001 36.465 38.460 0.011 0.000 1.407 114 Y HN 1.028 nan 8.280 nan 0.000 0.572 115 G N -1.324 107.528 108.800 0.086 0.000 2.254 115 G HA2 -0.319 3.642 3.960 0.001 0.000 0.225 115 G HA3 -0.319 3.642 3.960 0.001 0.000 0.225 115 G C 0.290 175.217 174.900 0.046 0.000 1.003 115 G CA 0.046 45.184 45.100 0.063 0.000 0.622 115 G HN 0.511 nan 8.290 nan 0.000 0.507 116 K N 1.300 121.732 120.400 0.053 0.000 2.211 116 K HA 0.479 4.799 4.320 0.001 0.000 0.275 116 K C -0.132 176.480 176.600 0.021 0.000 1.024 116 K CA -0.630 55.680 56.287 0.038 0.000 0.887 116 K CB 0.496 33.025 32.500 0.049 0.000 1.084 116 K HN 0.058 nan 8.250 nan 0.000 0.463 117 Q N 3.098 122.907 119.800 0.014 0.000 2.296 117 Q HA 0.160 4.500 4.340 0.001 0.000 0.263 117 Q C -0.132 175.873 176.000 0.008 0.000 1.026 117 Q CA -0.223 55.584 55.803 0.007 0.000 0.912 117 Q CB 1.098 29.839 28.738 0.005 0.000 1.198 117 Q HN 0.527 nan 8.270 nan 0.000 0.407 118 V N 0.244 120.161 119.914 0.005 0.000 3.141 118 V HA 0.648 4.768 4.120 0.001 0.000 0.312 118 V C -0.501 175.595 176.094 0.003 0.000 1.157 118 V CA -1.200 61.104 62.300 0.007 0.000 1.041 118 V CB 2.013 33.843 31.823 0.013 0.000 1.071 118 V HN 0.589 nan 8.190 nan 0.000 0.441 119 L N 1.426 122.651 121.223 0.003 0.000 2.322 119 L HA 0.946 5.286 4.340 0.001 0.000 0.279 119 L C 0.567 177.438 176.870 0.000 0.000 1.036 119 L CA 0.189 55.029 54.840 -0.001 0.000 0.807 119 L CB 1.511 43.569 42.059 -0.002 0.000 1.226 119 L HN 1.140 nan 8.230 nan 0.000 0.433 120 G N 2.354 111.153 108.800 -0.002 0.000 2.600 120 G HA2 0.518 4.479 3.960 0.001 0.000 0.293 120 G HA3 0.518 4.479 3.960 0.001 0.000 0.293 120 G C -1.408 173.489 174.900 -0.004 0.000 1.408 120 G CA -0.732 44.368 45.100 -0.000 0.000 0.782 120 G HN 0.375 nan 8.290 nan 0.000 0.482 121 I N 0.985 121.556 120.570 0.001 0.000 2.371 121 I HA 0.219 4.389 4.170 0.001 0.000 0.290 121 I C 0.408 176.542 176.117 0.028 0.000 1.028 121 I CA -0.193 61.108 61.300 0.002 0.000 1.345 121 I CB 1.521 39.526 38.000 0.008 0.000 1.407 121 I HN 0.552 nan 8.210 nan 0.000 0.501 122 E N 7.544 127.757 120.200 0.022 0.000 2.194 122 E HA 0.137 4.488 4.350 0.001 0.000 0.284 122 E C 0.057 176.704 176.600 0.079 0.000 1.035 122 E CA -0.787 55.637 56.400 0.041 0.000 0.836 122 E CB 0.731 30.449 29.700 0.029 0.000 1.070 122 E HN 0.411 nan 8.360 nan 0.000 0.401 123 R N 3.104 123.663 120.500 0.099 0.000 2.488 123 R HA 0.013 4.353 4.340 0.001 0.000 0.317 123 R C -1.058 175.312 176.300 0.116 0.000 0.941 123 R CA 0.729 56.916 56.100 0.144 0.000 1.076 123 R CB 0.150 30.515 30.300 0.108 0.000 0.917 123 R HN 0.509 nan 8.270 nan 0.000 0.407 124 S N 1.905 117.726 115.700 0.202 0.000 2.579 124 S HA 0.495 4.965 4.470 0.001 0.000 0.272 124 S C -1.196 173.540 174.600 0.227 0.000 1.141 124 S CA -0.824 57.458 58.200 0.138 0.000 0.843 124 S CB 2.465 65.743 63.200 0.130 0.000 1.122 124 S HN 0.576 nan 8.310 nan 0.000 0.468 125 T N 1.683 116.248 114.554 0.019 0.000 2.903 125 T HA 0.759 5.109 4.350 0.001 0.000 0.299 125 T C -1.655 172.974 174.700 -0.119 0.000 1.093 125 T CA -0.416 61.779 62.100 0.158 0.000 1.002 125 T CB 0.693 69.753 68.868 0.320 0.000 1.127 125 T HN 0.413 nan 8.240 nan 0.000 0.488 126 F N 1.421 121.630 119.950 0.432 0.000 2.578 126 F HA 0.665 5.190 4.527 -0.004 0.000 0.311 126 F C -0.807 175.220 175.800 0.379 0.000 1.094 126 F CA -1.118 57.148 58.000 0.443 0.000 0.923 126 F CB 1.601 40.838 39.000 0.396 0.000 1.230 126 F HN 0.292 nan 8.300 nan 0.000 0.450 127 L N 4.138 125.706 121.223 0.575 0.000 2.280 127 L HA 0.711 5.051 4.340 0.001 0.000 0.287 127 L C -1.572 175.533 176.870 0.391 0.000 1.023 127 L CA -0.453 54.661 54.840 0.458 0.000 0.819 127 L CB 0.745 43.074 42.059 0.450 0.000 1.212 127 L HN 0.476 nan 8.230 nan 0.000 0.420 128 L N 3.880 125.313 121.223 0.350 0.000 2.334 128 L HA 0.638 4.979 4.340 0.001 0.000 0.276 128 L C 0.481 177.367 176.870 0.026 0.000 1.014 128 L CA 0.002 54.971 54.840 0.215 0.000 0.815 128 L CB 2.020 44.198 42.059 0.198 0.000 1.268 128 L HN 0.770 nan 8.230 nan 0.000 0.428 129 S N 1.997 117.514 115.700 -0.305 0.000 2.655 129 S HA 0.420 4.891 4.470 0.001 0.000 0.265 129 S C -1.937 172.264 174.600 -0.666 0.000 1.240 129 S CA -0.933 56.636 58.200 -1.051 0.000 0.986 129 S CB 0.561 63.293 63.200 -0.780 0.000 0.985 129 S HN 0.507 nan 8.310 nan 0.000 0.562 130 P HA -0.043 nan 4.420 nan 0.000 0.219 130 P C 0.744 177.896 177.300 -0.247 0.000 1.146 130 P CA 1.059 63.923 63.100 -0.394 0.000 0.808 130 P CB 0.041 31.550 31.700 -0.320 0.000 0.779 131 E N -2.097 117.957 120.200 -0.243 0.000 2.474 131 E HA 0.208 4.559 4.350 0.001 0.000 0.195 131 E C 1.401 177.897 176.600 -0.174 0.000 1.039 131 E CA 0.542 56.832 56.400 -0.184 0.000 0.881 131 E CB -0.174 29.430 29.700 -0.160 0.000 0.970 131 E HN 0.199 nan 8.360 nan 0.000 0.486 132 G N 1.351 110.099 108.800 -0.087 0.000 2.159 132 G HA2 -0.213 3.747 3.960 0.001 0.000 0.227 132 G HA3 -0.213 3.747 3.960 0.001 0.000 0.227 132 G C 0.184 175.164 174.900 0.133 0.000 0.986 132 G CA -0.390 44.774 45.100 0.106 0.000 0.651 132 G HN 0.103 nan 8.290 nan 0.000 0.523 133 Q N 0.393 120.199 119.800 0.009 0.000 2.304 133 Q HA 0.411 4.751 4.340 0.001 0.000 0.260 133 Q C 0.495 176.550 176.000 0.093 0.000 0.965 133 Q CA -0.125 55.700 55.803 0.038 0.000 0.898 133 Q CB 1.832 30.570 28.738 -0.000 0.000 1.196 133 Q HN 0.268 nan 8.270 nan 0.000 0.402 134 V N 4.567 124.557 119.914 0.128 0.000 2.338 134 V HA -0.007 4.114 4.120 0.001 0.000 0.255 134 V C 1.499 177.688 176.094 0.159 0.000 1.082 134 V CA -0.018 62.396 62.300 0.190 0.000 0.951 134 V CB 0.180 32.126 31.823 0.204 0.000 1.102 134 V HN 0.697 nan 8.190 nan 0.000 0.489 135 V N 1.843 121.843 119.914 0.144 0.000 2.951 135 V HA 0.142 4.262 4.120 0.001 0.000 0.255 135 V C 0.560 176.672 176.094 0.030 0.000 1.088 135 V CA 0.934 63.290 62.300 0.092 0.000 1.109 135 V CB -0.345 31.497 31.823 0.032 0.000 0.724 135 V HN 0.786 nan 8.190 nan 0.000 0.471 136 Q N -0.672 119.133 119.800 0.008 0.000 2.426 136 Q HA 0.734 5.074 4.340 0.001 0.000 0.278 136 Q C -1.424 174.441 176.000 -0.226 0.000 1.007 136 Q CA -0.008 55.673 55.803 -0.204 0.000 0.850 136 Q CB 2.293 30.783 28.738 -0.412 0.000 1.427 136 Q HN 0.577 nan 8.270 nan 0.000 0.391 137 A N 2.496 125.048 122.820 -0.446 0.000 2.469 137 A HA 0.887 5.207 4.320 0.001 0.000 0.299 137 A C -1.991 175.278 177.584 -0.524 0.000 1.098 137 A CA -0.500 51.331 52.037 -0.344 0.000 0.737 137 A CB 1.565 20.538 19.000 -0.044 0.000 1.312 137 A HN 0.622 nan 8.150 nan 0.000 0.414 138 W N 1.247 122.401 121.300 -0.244 0.000 2.968 138 W HA 0.490 5.148 4.660 -0.003 0.000 0.337 138 W C -0.487 175.922 176.519 -0.184 0.000 1.060 138 W CA -0.465 56.815 57.345 -0.107 0.000 1.240 138 W CB 1.950 31.443 29.460 0.055 0.000 1.370 138 W HN 0.736 nan 8.180 nan 0.000 0.459 139 R N 1.404 121.954 120.500 0.084 0.000 2.740 139 R HA 0.309 4.649 4.340 0.001 0.000 0.282 139 R C 0.132 176.458 176.300 0.043 0.000 0.969 139 R CA -1.243 54.884 56.100 0.045 0.000 0.918 139 R CB 2.219 32.547 30.300 0.048 0.000 1.175 139 R HN 0.427 nan 8.270 nan 0.000 0.464 140 K N 0.896 121.315 120.400 0.032 0.000 3.148 140 K HA -0.164 4.156 4.320 0.001 0.000 0.267 140 K C -0.726 175.871 176.600 -0.005 0.000 0.996 140 K CA -0.033 56.265 56.287 0.018 0.000 0.737 140 K CB -0.839 31.673 32.500 0.020 0.000 1.308 140 K HN 0.371 nan 8.250 nan 0.000 0.470 141 V N 1.678 121.564 119.914 -0.046 0.000 2.720 141 V HA -0.109 4.011 4.120 0.001 0.000 0.307 141 V C 0.926 176.936 176.094 -0.140 0.000 1.071 141 V CA 0.738 62.941 62.300 -0.162 0.000 1.199 141 V CB 0.908 32.476 31.823 -0.425 0.000 0.900 141 V HN 0.308 nan 8.190 nan 0.000 0.494 142 K N 4.470 124.798 120.400 -0.120 0.000 2.262 142 K HA 0.318 4.638 4.320 0.001 0.000 0.282 142 K C 0.628 177.160 176.600 -0.113 0.000 1.066 142 K CA -0.615 55.628 56.287 -0.073 0.000 0.901 142 K CB 1.428 33.914 32.500 -0.024 0.000 1.089 142 K HN 0.443 nan 8.250 nan 0.000 0.476 143 V N 3.538 123.392 119.914 -0.101 0.000 2.407 143 V HA -0.168 3.952 4.120 0.001 0.000 0.248 143 V C 1.062 177.109 176.094 -0.078 0.000 1.055 143 V CA 1.620 63.857 62.300 -0.104 0.000 1.049 143 V CB -0.746 31.028 31.823 -0.081 0.000 0.662 143 V HN 0.898 nan 8.190 nan 0.000 0.455 144 A N 0.539 123.324 122.820 -0.057 0.000 2.526 144 A HA 0.412 4.732 4.320 0.001 0.000 0.267 144 A C 1.599 179.153 177.584 -0.050 0.000 1.095 144 A CA 0.736 52.741 52.037 -0.052 0.000 0.775 144 A CB -0.977 18.003 19.000 -0.034 0.000 1.036 144 A HN 1.428 nan 8.150 nan 0.000 0.510 145 G N 1.747 110.499 108.800 -0.080 0.000 2.184 145 G HA2 -0.357 3.604 3.960 0.001 0.000 0.264 145 G HA3 -0.357 3.604 3.960 0.001 0.000 0.264 145 G C 0.823 175.655 174.900 -0.114 0.000 0.975 145 G CA 1.318 46.364 45.100 -0.089 0.000 0.642 145 G HN 1.294 nan 8.290 nan 0.000 0.536 146 H N 0.744 119.660 119.070 -0.256 0.000 2.293 146 H HA 0.233 4.790 4.556 0.001 0.000 0.300 146 H C 2.793 177.838 175.328 -0.472 0.000 1.082 146 H CA 2.945 58.781 56.048 -0.354 0.000 1.308 146 H CB -0.488 29.053 29.762 -0.367 0.000 1.375 146 H HN 0.619 nan 8.280 nan 0.000 0.495 147 A N 0.536 122.920 122.820 -0.728 0.000 1.940 147 A HA -0.205 4.115 4.320 0.001 0.000 0.219 147 A C 2.103 179.444 177.584 -0.405 0.000 1.176 147 A CA 1.985 53.478 52.037 -0.907 0.000 0.631 147 A CB -0.511 17.857 19.000 -1.054 0.000 0.814 147 A HN 0.571 nan 8.150 nan 0.000 0.446 148 D N -0.030 120.180 120.400 -0.317 0.000 2.117 148 D HA -0.040 4.601 4.640 0.001 0.000 0.198 148 D C 2.264 178.450 176.300 -0.191 0.000 0.982 148 D CA 1.496 55.366 54.000 -0.217 0.000 0.828 148 D CB -0.441 40.262 40.800 -0.161 0.000 0.967 148 D HN 0.433 nan 8.370 nan 0.000 0.464 149 A N 0.694 123.392 122.820 -0.204 0.000 1.902 149 A HA -0.122 4.199 4.320 0.001 0.000 0.217 149 A C 2.538 180.057 177.584 -0.107 0.000 1.181 149 A CA 1.127 53.101 52.037 -0.106 0.000 0.623 149 A CB -0.684 18.288 19.000 -0.046 0.000 0.818 149 A HN 0.141 nan 8.150 nan 0.000 0.443 150 V N -0.262 119.427 119.914 -0.376 0.000 2.358 150 V HA -0.215 3.906 4.120 0.001 0.000 0.246 150 V C 2.476 178.593 176.094 0.038 0.000 1.047 150 V CA 1.853 63.975 62.300 -0.296 0.000 1.035 150 V CB -0.788 30.761 31.823 -0.456 0.000 0.658 150 V HN 0.586 nan 8.190 nan 0.000 0.452 151 L N 1.041 122.223 121.223 -0.070 0.000 2.046 151 L HA -0.088 4.253 4.340 0.001 0.000 0.208 151 L C 2.449 179.192 176.870 -0.211 0.000 1.077 151 L CA 2.370 56.974 54.840 -0.394 0.000 0.747 151 L CB -0.988 40.644 42.059 -0.711 0.000 0.896 151 L HN 0.220 nan 8.230 nan 0.000 0.432 152 A N -0.511 122.239 122.820 -0.117 0.000 1.902 152 A HA -0.104 4.217 4.320 0.001 0.000 0.217 152 A C 2.454 180.053 177.584 0.026 0.000 1.181 152 A CA 1.827 53.832 52.037 -0.054 0.000 0.623 152 A CB -1.169 17.819 19.000 -0.021 0.000 0.818 152 A HN 0.577 nan 8.150 nan 0.000 0.443 153 A N -0.463 122.438 122.820 0.136 0.000 1.933 153 A HA -0.018 4.302 4.320 0.001 0.000 0.218 153 A C 2.122 179.835 177.584 0.215 0.000 1.175 153 A CA 1.712 53.911 52.037 0.271 0.000 0.628 153 A CB -0.606 18.698 19.000 0.507 0.000 0.814 153 A HN 0.764 nan 8.150 nan 0.000 0.444 154 L N -0.032 121.228 121.223 0.061 0.000 2.017 154 L HA -0.151 4.189 4.340 0.001 0.000 0.208 154 L C 2.127 178.846 176.870 -0.252 0.000 1.073 154 L CA 2.407 57.154 54.840 -0.156 0.000 0.745 154 L CB -0.576 41.415 42.059 -0.114 0.000 0.894 154 L HN 0.353 nan 8.230 nan 0.000 0.432 155 K N -0.419 119.884 120.400 -0.161 0.000 2.148 155 K HA -0.024 4.296 4.320 0.001 0.000 0.204 155 K C 2.076 178.615 176.600 -0.102 0.000 1.050 155 K CA 1.135 57.332 56.287 -0.150 0.000 0.942 155 K CB -0.383 32.041 32.500 -0.127 0.000 0.724 155 K HN 0.486 nan 8.250 nan 0.000 0.446 156 A N 0.838 123.628 122.820 -0.051 0.000 1.969 156 A HA -0.161 4.159 4.320 0.001 0.000 0.218 156 A C 1.378 178.876 177.584 -0.144 0.000 1.169 156 A CA 1.412 53.403 52.037 -0.077 0.000 0.635 156 A CB -0.531 18.433 19.000 -0.060 0.000 0.810 156 A HN 0.300 nan 8.150 nan 0.000 0.445 157 H N -0.727 118.271 119.070 -0.119 0.000 2.551 157 H HA 0.502 5.059 4.556 0.002 0.000 0.266 157 H C 1.366 176.647 175.328 -0.078 0.000 0.964 157 H CA 0.209 56.214 56.048 -0.071 0.000 1.180 157 H CB -0.039 29.679 29.762 -0.074 0.000 1.408 157 H HN 0.565 nan 8.280 nan 0.000 0.563 158 A N 0.000 122.761 122.820 -0.098 0.000 2.254 158 A HA 0.000 4.320 4.320 0.001 0.000 0.244 158 A CA 0.000 52.002 52.037 -0.058 0.000 0.836 158 A CB 0.000 18.914 19.000 -0.143 0.000 0.831 158 A HN 0.000 nan 8.150 nan 0.000 0.486