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 7at1_1_B DATA FIRST_RESID 8 DATA SEQUENCE GVEAIKRGTV IDHIPAQIGF KLLSLFKLTE TDQRITIGLN LPSGEMGRKD DATA SEQUENCE LIKIENTFLS EDQVDQLALY APQATVNRID NYEVVGKSRP SLPERIDNVL DATA SEQUENCE VCPNSNCISH AEPVSSSFAV RKRANDIALK CKYCEKEFSH NVVLAN 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 8 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 8 G C 0.000 174.903 174.900 0.005 0.000 0.946 8 G CA 0.000 45.104 45.100 0.006 0.000 0.502 9 V N 0.287 120.202 119.914 0.002 0.000 0.691 9 V HA -0.237 3.883 4.120 -0.000 0.000 0.092 9 V C 0.494 176.590 176.094 0.003 0.000 0.772 9 V CA 1.423 63.722 62.300 -0.002 0.000 3.098 9 V CB -1.188 30.630 31.823 -0.008 0.000 0.184 9 V HN 1.088 nan 8.190 nan 0.000 0.072 10 E N -0.698 119.504 120.200 0.003 0.000 2.412 10 E HA 0.691 5.041 4.350 -0.000 0.000 0.279 10 E C -0.627 175.986 176.600 0.020 0.000 0.984 10 E CA 0.009 56.416 56.400 0.012 0.000 0.788 10 E CB 2.190 31.892 29.700 0.003 0.000 1.277 10 E HN 1.238 nan 8.360 nan 0.000 0.455 11 A N 2.893 125.747 122.820 0.057 0.000 2.289 11 A HA 0.616 4.935 4.320 -0.000 0.000 0.298 11 A C 0.146 177.751 177.584 0.034 0.000 1.208 11 A CA -0.418 51.689 52.037 0.118 0.000 0.845 11 A CB -0.370 18.787 19.000 0.262 0.000 1.125 11 A HN 0.454 nan 8.150 nan 0.000 0.517 12 I N -0.147 120.323 120.570 -0.166 0.000 2.693 12 I HA 0.682 4.852 4.170 -0.000 0.000 0.303 12 I C 0.707 176.330 176.117 -0.824 0.000 1.025 12 I CA -1.069 60.041 61.300 -0.317 0.000 1.086 12 I CB 1.842 39.708 38.000 -0.224 0.000 1.268 12 I HN 0.567 nan 8.210 nan 0.000 0.440 13 K N 3.524 123.575 120.400 -0.581 0.000 1.968 13 K HA 0.124 4.444 4.320 -0.000 0.000 0.215 13 K C 0.454 176.822 176.600 -0.385 0.000 1.040 13 K CA 1.487 57.454 56.287 -0.533 0.000 0.959 13 K CB 0.085 32.479 32.500 -0.176 0.000 0.740 13 K HN 0.770 nan 8.250 nan 0.000 0.443 14 R N -1.201 119.154 120.500 -0.242 0.000 2.651 14 R HA 0.484 4.824 4.340 -0.000 0.000 0.278 14 R C -0.932 175.184 176.300 -0.306 0.000 1.010 14 R CA -0.002 55.992 56.100 -0.177 0.000 0.896 14 R CB 1.780 32.041 30.300 -0.065 0.000 1.211 14 R HN 0.605 nan 8.270 nan 0.000 0.456 15 G N 0.638 109.166 108.800 -0.453 0.000 2.441 15 G HA2 0.062 4.022 3.960 -0.000 0.000 0.222 15 G HA3 0.062 4.022 3.960 -0.000 0.000 0.222 15 G C -1.547 173.065 174.900 -0.481 0.000 1.254 15 G CA -0.568 44.114 45.100 -0.697 0.000 0.959 15 G HN 0.473 nan 8.290 nan 0.000 0.474 16 T N 0.310 114.683 114.554 -0.303 0.000 2.841 16 T HA 0.602 4.952 4.350 -0.000 0.000 0.285 16 T C -0.856 173.791 174.700 -0.089 0.000 0.991 16 T CA -0.288 61.739 62.100 -0.121 0.000 0.966 16 T CB 1.871 70.688 68.868 -0.085 0.000 0.962 16 T HN 0.761 nan 8.240 nan 0.000 0.438 17 V N 4.768 124.649 119.914 -0.054 0.000 2.350 17 V HA 0.412 4.532 4.120 -0.000 0.000 0.285 17 V C -0.518 175.555 176.094 -0.035 0.000 1.014 17 V CA -0.811 61.458 62.300 -0.051 0.000 0.831 17 V CB 0.984 32.776 31.823 -0.052 0.000 1.000 17 V HN 0.751 nan 8.190 nan 0.000 0.433 18 I N 4.852 125.403 120.570 -0.032 0.000 2.301 18 I HA 0.363 4.532 4.170 -0.000 0.000 0.292 18 I C 0.127 176.223 176.117 -0.035 0.000 1.046 18 I CA 0.282 61.571 61.300 -0.019 0.000 1.282 18 I CB 0.837 38.831 38.000 -0.010 0.000 1.409 18 I HN 0.599 nan 8.210 nan 0.000 0.484 19 D N 4.466 124.836 120.400 -0.049 0.000 2.340 19 D HA 0.357 4.997 4.640 -0.000 0.000 0.243 19 D C 0.049 176.306 176.300 -0.072 0.000 0.988 19 D CA -0.156 53.755 54.000 -0.150 0.000 0.959 19 D CB 0.712 41.361 40.800 -0.251 0.000 1.226 19 D HN 0.478 nan 8.370 nan 0.000 0.509 20 H N 0.309 119.391 119.070 0.020 0.000 2.826 20 H HA -0.151 4.405 4.556 -0.000 0.000 0.306 20 H C -0.576 174.771 175.328 0.031 0.000 1.235 20 H CA 0.331 56.393 56.048 0.023 0.000 1.150 20 H CB -1.903 27.871 29.762 0.020 0.000 1.409 20 H HN 0.284 nan 8.280 nan 0.000 0.420 21 I N 1.716 122.344 120.570 0.096 0.000 2.371 21 I HA 0.162 4.332 4.170 -0.000 0.000 0.290 21 I C -1.646 174.527 176.117 0.092 0.000 1.028 21 I CA -1.610 59.745 61.300 0.092 0.000 1.345 21 I CB 0.649 38.693 38.000 0.074 0.000 1.407 21 I HN -0.109 nan 8.210 nan 0.000 0.501 22 P HA -0.026 nan 4.420 nan 0.000 0.261 22 P C -0.527 176.817 177.300 0.073 0.000 1.173 22 P CA -0.001 63.147 63.100 0.080 0.000 0.760 22 P CB 0.348 32.096 31.700 0.081 0.000 0.783 23 A N 3.822 126.678 122.820 0.060 0.000 2.565 23 A HA 0.084 4.404 4.320 -0.000 0.000 0.237 23 A C 1.085 178.699 177.584 0.050 0.000 1.053 23 A CA 0.802 52.869 52.037 0.050 0.000 0.755 23 A CB -0.461 18.561 19.000 0.037 0.000 0.980 23 A HN 0.607 nan 8.150 nan 0.000 0.506 24 Q N 0.217 120.048 119.800 0.050 0.000 7.021 24 Q HA -0.221 4.119 4.340 -0.000 0.000 0.333 24 Q C 1.093 177.145 176.000 0.088 0.000 1.638 24 Q CA 2.121 57.957 55.803 0.055 0.000 0.482 24 Q CB -1.904 26.862 28.738 0.046 0.000 0.170 24 Q HN 0.739 nan 8.270 nan 0.000 0.808 25 I N 0.667 121.288 120.570 0.087 0.000 2.530 25 I HA -0.187 3.983 4.170 -0.000 0.000 0.257 25 I C 2.082 178.256 176.117 0.096 0.000 1.179 25 I CA 1.331 62.687 61.300 0.093 0.000 1.440 25 I CB -0.481 37.588 38.000 0.115 0.000 1.087 25 I HN 0.492 nan 8.210 nan 0.000 0.440 26 G N 1.056 109.919 108.800 0.104 0.000 2.505 26 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.220 26 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.220 26 G C 1.611 176.590 174.900 0.132 0.000 1.145 26 G CA 0.827 45.989 45.100 0.103 0.000 0.761 26 G HN 0.444 nan 8.290 nan 0.000 0.571 27 F N 1.453 121.401 119.950 -0.004 0.000 2.206 27 F HA 0.131 4.658 4.527 -0.000 0.000 0.298 27 F C 2.698 178.476 175.800 -0.036 0.000 1.090 27 F CA 1.375 59.365 58.000 -0.016 0.000 1.323 27 F CB 0.060 39.048 39.000 -0.021 0.000 1.028 27 F HN 0.027 nan 8.300 nan 0.000 0.492 28 K N 0.568 120.970 120.400 0.004 0.000 2.057 28 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 28 K C 2.045 178.499 176.600 -0.244 0.000 1.049 28 K CA 1.743 57.931 56.287 -0.166 0.000 0.931 28 K CB -0.509 31.923 32.500 -0.114 0.000 0.714 28 K HN 0.379 nan 8.250 nan 0.000 0.440 29 L N 0.536 121.704 121.223 -0.093 0.000 2.017 29 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 29 L C 2.344 179.243 176.870 0.048 0.000 1.073 29 L CA 0.821 55.705 54.840 0.074 0.000 0.745 29 L CB -0.477 41.669 42.059 0.145 0.000 0.894 29 L HN 0.095 nan 8.230 nan 0.000 0.432 30 L N -0.254 120.931 121.223 -0.063 0.000 2.261 30 L HA -0.183 4.156 4.340 -0.000 0.000 0.216 30 L C 2.634 179.379 176.870 -0.207 0.000 1.114 30 L CA 1.701 56.479 54.840 -0.104 0.000 0.777 30 L CB -0.511 41.480 42.059 -0.114 0.000 0.910 30 L HN 0.321 nan 8.230 nan 0.000 0.440 31 S N -1.993 113.490 115.700 -0.361 0.000 2.412 31 S HA -0.025 4.445 4.470 -0.000 0.000 0.223 31 S C 1.910 176.322 174.600 -0.312 0.000 1.048 31 S CA 0.213 58.186 58.200 -0.377 0.000 0.954 31 S CB -0.644 62.229 63.200 -0.545 0.000 0.840 31 S HN 0.272 nan 8.310 nan 0.000 0.503 32 L N 0.170 121.159 121.223 -0.389 0.000 1.994 32 L HA 0.158 4.498 4.340 -0.000 0.000 0.208 32 L C -0.121 176.325 176.870 -0.706 0.000 1.071 32 L CA 1.243 55.732 54.840 -0.586 0.000 0.745 32 L CB -0.109 41.454 42.059 -0.827 0.000 0.892 32 L HN 0.204 nan 8.230 nan 0.000 0.431 33 F N -0.449 119.449 119.950 -0.087 0.000 2.404 33 F HA 0.236 4.763 4.527 -0.000 0.000 0.339 33 F C 0.924 176.690 175.800 -0.056 0.000 1.105 33 F CA -0.785 57.193 58.000 -0.038 0.000 1.087 33 F CB 0.678 39.674 39.000 -0.008 0.000 1.143 33 F HN -0.280 nan 8.300 nan 0.000 0.491 34 K N 3.808 124.249 120.400 0.068 0.000 3.387 34 K HA 0.039 4.358 4.320 -0.000 0.000 0.300 34 K C 1.076 177.694 176.600 0.030 0.000 0.980 34 K CA 0.092 56.389 56.287 0.017 0.000 1.098 34 K CB -0.460 32.045 32.500 0.009 0.000 1.227 34 K HN 0.708 nan 8.250 nan 0.000 0.367 35 L N -0.360 120.889 121.223 0.043 0.000 2.141 35 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 35 L C 1.825 178.696 176.870 0.001 0.000 1.094 35 L CA 1.181 56.039 54.840 0.029 0.000 0.763 35 L CB -0.429 41.651 42.059 0.037 0.000 0.908 35 L HN 0.286 nan 8.230 nan 0.000 0.437 36 T N -1.359 113.187 114.554 -0.014 0.000 3.085 36 T HA -0.063 4.287 4.350 -0.000 0.000 0.263 36 T C 0.762 175.454 174.700 -0.013 0.000 1.127 36 T CA 0.467 62.558 62.100 -0.016 0.000 1.103 36 T CB -0.177 68.675 68.868 -0.026 0.000 0.921 36 T HN 0.284 nan 8.240 nan 0.000 0.510 37 E N 2.152 122.345 120.200 -0.011 0.000 1.852 37 E HA 0.251 4.601 4.350 -0.000 0.000 0.276 37 E C -0.045 176.553 176.600 -0.004 0.000 1.163 37 E CA -0.123 56.273 56.400 -0.008 0.000 1.117 37 E CB 0.199 29.895 29.700 -0.007 0.000 1.124 37 E HN 0.131 nan 8.360 nan 0.000 0.458 38 T N -0.204 114.347 114.554 -0.006 0.000 2.739 38 T HA 0.082 4.432 4.350 -0.000 0.000 0.303 38 T C -0.621 174.073 174.700 -0.009 0.000 1.389 38 T CA -0.634 61.461 62.100 -0.008 0.000 1.001 38 T CB 1.691 70.552 68.868 -0.012 0.000 1.436 38 T HN 0.115 nan 8.240 nan 0.000 0.500 39 D N 0.266 120.659 120.400 -0.011 0.000 2.398 39 D HA 0.162 4.802 4.640 -0.000 0.000 0.210 39 D C 0.016 176.306 176.300 -0.017 0.000 1.094 39 D CA 0.056 54.050 54.000 -0.011 0.000 0.839 39 D CB 0.541 41.336 40.800 -0.008 0.000 0.963 39 D HN 0.345 nan 8.370 nan 0.000 0.506 40 Q N 0.728 120.513 119.800 -0.025 0.000 2.394 40 Q HA 0.140 4.480 4.340 -0.000 0.000 0.248 40 Q C 0.309 176.289 176.000 -0.033 0.000 0.992 40 Q CA -0.013 55.769 55.803 -0.036 0.000 0.888 40 Q CB 0.965 29.672 28.738 -0.053 0.000 1.257 40 Q HN 0.093 nan 8.270 nan 0.000 0.462 41 R N 1.647 122.124 120.500 -0.038 0.000 2.389 41 R HA 0.347 4.687 4.340 -0.000 0.000 0.295 41 R C -0.442 175.835 176.300 -0.038 0.000 1.075 41 R CA 0.058 56.139 56.100 -0.032 0.000 1.005 41 R CB 0.228 30.509 30.300 -0.032 0.000 0.987 41 R HN 0.519 nan 8.270 nan 0.000 0.452 42 I N 2.492 123.046 120.570 -0.026 0.000 2.569 42 I HA 0.292 4.462 4.170 -0.000 0.000 0.296 42 I C -0.506 175.602 176.117 -0.015 0.000 1.028 42 I CA -0.803 60.482 61.300 -0.024 0.000 1.082 42 I CB 2.652 40.643 38.000 -0.016 0.000 1.264 42 I HN 0.555 nan 8.210 nan 0.000 0.429 43 T N 6.087 120.631 114.554 -0.016 0.000 2.906 43 T HA 0.564 4.914 4.350 -0.000 0.000 0.302 43 T C -0.451 174.247 174.700 -0.003 0.000 1.002 43 T CA -0.298 61.797 62.100 -0.009 0.000 0.988 43 T CB 0.747 69.606 68.868 -0.014 0.000 0.972 43 T HN 0.173 nan 8.240 nan 0.000 0.447 44 I N 2.189 122.765 120.570 0.010 0.000 2.392 44 I HA 0.606 4.776 4.170 -0.000 0.000 0.295 44 I C 0.860 176.986 176.117 0.015 0.000 0.985 44 I CA -0.344 60.968 61.300 0.019 0.000 1.221 44 I CB 1.589 39.616 38.000 0.045 0.000 1.366 44 I HN 0.708 nan 8.210 nan 0.000 0.467 45 G N 7.025 115.832 108.800 0.012 0.000 2.671 45 G HA2 0.634 4.594 3.960 -0.000 0.000 0.318 45 G HA3 0.634 4.594 3.960 -0.000 0.000 0.318 45 G C -0.673 174.235 174.900 0.014 0.000 1.250 45 G CA -0.436 44.669 45.100 0.008 0.000 1.028 45 G HN 0.406 nan 8.290 nan 0.000 0.501 46 L N 1.785 123.018 121.223 0.015 0.000 2.312 46 L HA 0.322 4.662 4.340 -0.000 0.000 0.281 46 L C 0.078 176.953 176.870 0.008 0.000 1.070 46 L CA -0.807 54.043 54.840 0.016 0.000 0.805 46 L CB 0.931 42.995 42.059 0.009 0.000 1.174 46 L HN 0.661 nan 8.230 nan 0.000 0.434 47 N N 2.294 121.002 118.700 0.012 0.000 2.663 47 N HA -0.172 4.568 4.740 -0.000 0.000 0.263 47 N C -1.398 174.118 175.510 0.011 0.000 1.109 47 N CA 0.401 53.458 53.050 0.011 0.000 0.701 47 N CB -1.256 37.232 38.487 0.002 0.000 0.879 47 N HN 0.392 nan 8.380 nan 0.000 0.550 48 L N 0.872 122.104 121.223 0.015 0.000 2.295 48 L HA 0.562 4.902 4.340 -0.000 0.000 0.285 48 L C -1.671 175.211 176.870 0.021 0.000 1.035 48 L CA -2.086 52.761 54.840 0.013 0.000 0.806 48 L CB 1.179 43.243 42.059 0.007 0.000 1.214 48 L HN 0.022 nan 8.230 nan 0.000 0.426 49 P HA -0.062 nan 4.420 nan 0.000 0.260 49 P C 0.010 177.331 177.300 0.035 0.000 1.185 49 P CA 0.363 63.478 63.100 0.025 0.000 0.763 49 P CB 1.451 33.162 31.700 0.019 0.000 0.776 50 S N 2.615 118.342 115.700 0.046 0.000 2.599 50 S HA 0.268 4.738 4.470 -0.000 0.000 0.236 50 S C 1.609 176.242 174.600 0.056 0.000 1.077 50 S CA 1.174 59.415 58.200 0.069 0.000 0.906 50 S CB -0.566 62.692 63.200 0.097 0.000 0.804 50 S HN 0.672 nan 8.310 nan 0.000 0.497 51 G N 1.615 110.438 108.800 0.038 0.000 4.039 51 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.220 51 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.220 51 G C 0.803 175.716 174.900 0.022 0.000 1.391 51 G CA 0.702 45.819 45.100 0.027 0.000 0.920 51 G HN 0.551 nan 8.290 nan 0.000 0.599 52 E N -0.239 119.974 120.200 0.022 0.000 2.097 52 E HA -0.001 4.349 4.350 -0.000 0.000 0.196 52 E C 1.406 178.008 176.600 0.004 0.000 1.000 52 E CA 1.310 57.710 56.400 -0.001 0.000 0.804 52 E CB 0.037 29.720 29.700 -0.028 0.000 0.740 52 E HN 0.446 nan 8.360 nan 0.000 0.454 53 M N -1.075 118.540 119.600 0.024 0.000 2.572 53 M HA 0.331 4.811 4.480 -0.000 0.000 0.299 53 M C 0.773 177.092 176.300 0.032 0.000 1.205 53 M CA -0.534 54.783 55.300 0.028 0.000 0.876 53 M CB 1.587 34.212 32.600 0.041 0.000 1.728 53 M HN 0.067 nan 8.290 nan 0.000 0.458 54 G N 3.854 112.670 108.800 0.026 0.000 2.587 54 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.217 54 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.217 54 G C 0.263 175.181 174.900 0.030 0.000 1.240 54 G CA 0.717 45.831 45.100 0.024 0.000 0.794 54 G HN 0.746 nan 8.290 nan 0.000 0.580 55 R N -0.335 120.184 120.500 0.032 0.000 2.803 55 R HA 0.702 5.042 4.340 -0.000 0.000 0.276 55 R C -0.623 175.705 176.300 0.046 0.000 0.978 55 R CA -1.001 55.119 56.100 0.034 0.000 0.939 55 R CB 1.819 32.134 30.300 0.025 0.000 1.179 55 R HN 0.450 nan 8.270 nan 0.000 0.472 56 K N 0.355 120.785 120.400 0.049 0.000 2.283 56 K HA 0.552 4.872 4.320 -0.000 0.000 0.257 56 K C -1.315 175.310 176.600 0.041 0.000 1.066 56 K CA -1.051 55.272 56.287 0.060 0.000 0.891 56 K CB 1.675 34.227 32.500 0.085 0.000 1.438 56 K HN 0.425 nan 8.250 nan 0.000 0.464 57 D N -0.094 120.331 120.400 0.041 0.000 2.523 57 D HA 0.540 5.180 4.640 -0.000 0.000 0.236 57 D C -1.320 174.987 176.300 0.011 0.000 1.094 57 D CA -0.518 53.501 54.000 0.031 0.000 0.942 57 D CB 2.334 43.164 40.800 0.049 0.000 1.447 57 D HN 0.524 nan 8.370 nan 0.000 0.479 58 L N 0.365 121.588 121.223 0.000 0.000 2.472 58 L HA 0.623 4.963 4.340 -0.000 0.000 0.260 58 L C -1.831 175.032 176.870 -0.012 0.000 0.963 58 L CA -0.570 54.255 54.840 -0.025 0.000 0.829 58 L CB 1.867 43.895 42.059 -0.051 0.000 1.348 58 L HN 0.350 nan 8.230 nan 0.000 0.408 59 I N 3.788 124.347 120.570 -0.018 0.000 2.478 59 I HA 0.440 4.610 4.170 -0.000 0.000 0.287 59 I C -0.881 175.217 176.117 -0.031 0.000 1.042 59 I CA -0.423 60.869 61.300 -0.013 0.000 1.067 59 I CB 1.976 39.976 38.000 -0.000 0.000 1.233 59 I HN 0.434 nan 8.210 nan 0.000 0.431 60 K N 7.109 127.488 120.400 -0.036 0.000 2.292 60 K HA 0.696 5.016 4.320 -0.000 0.000 0.257 60 K C -1.074 175.489 176.600 -0.061 0.000 0.940 60 K CA -0.596 55.658 56.287 -0.055 0.000 0.811 60 K CB 2.422 34.888 32.500 -0.057 0.000 1.120 60 K HN 0.495 nan 8.250 nan 0.000 0.428 61 I N 2.069 122.589 120.570 -0.084 0.000 2.390 61 I HA 0.194 4.364 4.170 -0.000 0.000 0.283 61 I C -0.013 176.018 176.117 -0.143 0.000 1.016 61 I CA -0.668 60.574 61.300 -0.096 0.000 1.151 61 I CB 1.405 39.349 38.000 -0.093 0.000 1.293 61 I HN 0.598 nan 8.210 nan 0.000 0.458 62 E N 7.037 127.158 120.200 -0.131 0.000 2.259 62 E HA 0.164 4.514 4.350 -0.000 0.000 0.281 62 E C -0.098 176.394 176.600 -0.179 0.000 1.037 62 E CA -0.065 56.238 56.400 -0.162 0.000 0.854 62 E CB 0.443 30.070 29.700 -0.121 0.000 1.051 62 E HN 0.707 nan 8.360 nan 0.000 0.409 63 N N 2.686 121.230 118.700 -0.259 0.000 2.754 63 N HA -0.135 4.605 4.740 -0.000 0.000 0.248 63 N C -1.287 174.056 175.510 -0.278 0.000 1.093 63 N CA 0.655 53.542 53.050 -0.272 0.000 0.699 63 N CB -0.745 37.660 38.487 -0.137 0.000 1.016 63 N HN 0.405 nan 8.380 nan 0.000 0.552 64 T N 0.252 114.566 114.554 -0.400 0.000 2.909 64 T HA 0.680 5.030 4.350 -0.000 0.000 0.299 64 T C -0.724 173.705 174.700 -0.453 0.000 1.073 64 T CA -0.361 61.574 62.100 -0.274 0.000 0.999 64 T CB 1.657 70.438 68.868 -0.145 0.000 1.098 64 T HN 0.117 nan 8.240 nan 0.000 0.477 65 F N 0.872 120.811 119.950 -0.019 0.000 2.593 65 F HA 0.674 5.201 4.527 -0.000 0.000 0.320 65 F C -0.334 175.454 175.800 -0.021 0.000 1.060 65 F CA -1.208 56.780 58.000 -0.021 0.000 0.940 65 F CB 1.522 40.511 39.000 -0.018 0.000 1.268 65 F HN 0.177 nan 8.300 nan 0.000 0.475 66 L N 1.221 122.552 121.223 0.181 0.000 2.334 66 L HA 0.599 4.939 4.340 -0.000 0.000 0.270 66 L C -0.123 176.787 176.870 0.066 0.000 1.018 66 L CA -0.801 54.086 54.840 0.079 0.000 0.811 66 L CB 2.037 44.111 42.059 0.023 0.000 1.271 66 L HN 0.707 nan 8.230 nan 0.000 0.443 67 S N -0.960 114.759 115.700 0.031 0.000 2.687 67 S HA 0.243 4.713 4.470 -0.000 0.000 0.283 67 S C 0.656 175.256 174.600 0.000 0.000 1.170 67 S CA -0.768 57.441 58.200 0.015 0.000 1.008 67 S CB 1.894 65.103 63.200 0.014 0.000 1.026 67 S HN 0.692 nan 8.310 nan 0.000 0.541 68 E N 1.148 121.346 120.200 -0.005 0.000 2.097 68 E HA -0.245 4.105 4.350 -0.000 0.000 0.196 68 E C 1.516 178.109 176.600 -0.012 0.000 1.000 68 E CA 1.927 58.322 56.400 -0.009 0.000 0.804 68 E CB -0.237 29.458 29.700 -0.009 0.000 0.740 68 E HN 0.867 nan 8.360 nan 0.000 0.454 69 D N -0.107 120.290 120.400 -0.006 0.000 2.117 69 D HA -0.219 4.421 4.640 -0.000 0.000 0.198 69 D C 1.780 178.070 176.300 -0.018 0.000 0.982 69 D CA 0.895 54.894 54.000 -0.002 0.000 0.828 69 D CB -0.457 40.351 40.800 0.013 0.000 0.967 69 D HN 0.274 nan 8.370 nan 0.000 0.464 70 Q N 0.550 120.333 119.800 -0.028 0.000 2.084 70 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 70 Q C 2.691 178.605 176.000 -0.143 0.000 0.978 70 Q CA 1.140 56.896 55.803 -0.079 0.000 0.844 70 Q CB -0.004 28.700 28.738 -0.056 0.000 0.898 70 Q HN 0.188 nan 8.270 nan 0.000 0.426 71 V N 1.135 120.998 119.914 -0.084 0.000 2.295 71 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 71 V C 1.453 177.500 176.094 -0.078 0.000 1.049 71 V CA 2.115 64.369 62.300 -0.078 0.000 1.024 71 V CB -0.496 31.307 31.823 -0.035 0.000 0.648 71 V HN 0.325 nan 8.190 nan 0.000 0.447 72 D N -0.474 119.893 120.400 -0.053 0.000 2.133 72 D HA -0.211 4.428 4.640 -0.000 0.000 0.195 72 D C 2.353 178.622 176.300 -0.051 0.000 0.997 72 D CA 1.304 55.279 54.000 -0.041 0.000 0.840 72 D CB -0.200 40.586 40.800 -0.022 0.000 0.947 72 D HN 0.483 nan 8.370 nan 0.000 0.452 73 Q N -0.393 119.370 119.800 -0.062 0.000 2.197 73 Q HA -0.159 4.180 4.340 -0.000 0.000 0.207 73 Q C 2.266 178.224 176.000 -0.069 0.000 0.984 73 Q CA 0.794 56.577 55.803 -0.034 0.000 0.869 73 Q CB -0.149 28.563 28.738 -0.043 0.000 0.906 73 Q HN 0.402 nan 8.270 nan 0.000 0.426 74 L N -0.181 120.942 121.223 -0.167 0.000 2.191 74 L HA -0.148 4.192 4.340 -0.000 0.000 0.212 74 L C 2.454 179.315 176.870 -0.016 0.000 1.103 74 L CA 0.605 55.400 54.840 -0.076 0.000 0.769 74 L CB -0.671 41.329 42.059 -0.099 0.000 0.908 74 L HN 0.198 nan 8.230 nan 0.000 0.438 75 A N 0.306 123.095 122.820 -0.052 0.000 1.986 75 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 75 A C 2.293 179.814 177.584 -0.107 0.000 1.171 75 A CA 1.419 53.424 52.037 -0.052 0.000 0.640 75 A CB -0.712 18.259 19.000 -0.048 0.000 0.811 75 A HN 0.420 nan 8.150 nan 0.000 0.451 76 L N -2.202 118.884 121.223 -0.229 0.000 2.353 76 L HA -0.186 4.153 4.340 -0.000 0.000 0.220 76 L C 1.616 178.078 176.870 -0.681 0.000 1.133 76 L CA 1.248 55.823 54.840 -0.442 0.000 0.798 76 L CB -0.094 41.603 42.059 -0.604 0.000 0.922 76 L HN 0.645 nan 8.230 nan 0.000 0.445 77 Y N -2.225 118.151 120.300 0.126 0.000 2.572 77 Y HA 0.409 4.959 4.550 -0.000 0.000 0.274 77 Y C 0.721 176.673 175.900 0.086 0.000 1.135 77 Y CA -0.043 58.123 58.100 0.110 0.000 1.230 77 Y CB 0.350 38.885 38.460 0.125 0.000 1.293 77 Y HN -0.070 nan 8.280 nan 0.000 0.501 78 A N 1.511 124.425 122.820 0.156 0.000 3.127 78 A HA 0.433 4.753 4.320 -0.000 0.000 0.319 78 A C -2.224 175.395 177.584 0.059 0.000 1.104 78 A CA -1.011 51.095 52.037 0.114 0.000 0.802 78 A CB 0.390 19.471 19.000 0.135 0.000 1.193 78 A HN -0.018 nan 8.150 nan 0.000 0.479 79 P HA -0.203 nan 4.420 nan 0.000 0.221 79 P C 0.866 178.179 177.300 0.021 0.000 1.150 79 P CA 1.077 64.186 63.100 0.015 0.000 0.800 79 P CB 0.192 31.894 31.700 0.003 0.000 0.787 80 Q N -0.804 119.016 119.800 0.033 0.000 2.280 80 Q HA 0.384 4.724 4.340 -0.000 0.000 0.202 80 Q C 0.471 176.507 176.000 0.061 0.000 0.903 80 Q CA -0.307 55.514 55.803 0.029 0.000 0.948 80 Q CB -0.085 28.664 28.738 0.018 0.000 1.058 80 Q HN 0.001 nan 8.270 nan 0.000 0.493 81 A N 1.259 124.122 122.820 0.072 0.000 2.363 81 A HA 0.412 4.732 4.320 -0.000 0.000 0.270 81 A C -0.244 177.393 177.584 0.089 0.000 1.121 81 A CA -0.206 51.890 52.037 0.099 0.000 0.800 81 A CB 0.703 19.745 19.000 0.071 0.000 1.052 81 A HN 0.210 nan 8.150 nan 0.000 0.493 82 T N 2.473 117.105 114.554 0.130 0.000 2.756 82 T HA 0.398 4.748 4.350 -0.000 0.000 0.290 82 T C -0.228 174.506 174.700 0.058 0.000 0.985 82 T CA -0.265 61.895 62.100 0.100 0.000 0.955 82 T CB 0.824 69.791 68.868 0.165 0.000 0.930 82 T HN 0.372 nan 8.240 nan 0.000 0.451 83 V N 4.937 124.872 119.914 0.036 0.000 2.372 83 V HA 0.208 4.328 4.120 -0.000 0.000 0.261 83 V C 0.581 176.694 176.094 0.032 0.000 1.055 83 V CA -0.718 61.595 62.300 0.022 0.000 0.930 83 V CB -0.025 31.806 31.823 0.012 0.000 1.031 83 V HN 0.796 nan 8.190 nan 0.000 0.479 84 N N 4.207 122.923 118.700 0.027 0.000 2.434 84 N HA 0.336 5.076 4.740 -0.000 0.000 0.272 84 N C -0.034 175.506 175.510 0.050 0.000 1.040 84 N CA -0.619 52.452 53.050 0.035 0.000 0.956 84 N CB 0.778 39.278 38.487 0.021 0.000 1.108 84 N HN 0.590 nan 8.380 nan 0.000 0.481 85 R N 3.598 124.147 120.500 0.080 0.000 2.308 85 R HA 0.443 4.783 4.340 -0.000 0.000 0.305 85 R C -1.023 175.357 176.300 0.134 0.000 1.053 85 R CA -0.306 55.887 56.100 0.155 0.000 0.957 85 R CB 0.506 30.893 30.300 0.146 0.000 1.022 85 R HN 0.553 nan 8.270 nan 0.000 0.461 86 I N 2.701 123.370 120.570 0.164 0.000 2.499 86 I HA 0.200 4.370 4.170 -0.000 0.000 0.288 86 I C -0.937 175.279 176.117 0.165 0.000 1.048 86 I CA -0.387 60.967 61.300 0.089 0.000 1.062 86 I CB 2.105 40.089 38.000 -0.027 0.000 1.238 86 I HN 0.479 nan 8.210 nan 0.000 0.426 87 D N 5.492 125.974 120.400 0.137 0.000 2.492 87 D HA 0.222 4.862 4.640 -0.000 0.000 0.248 87 D C -0.185 176.162 176.300 0.078 0.000 1.101 87 D CA -0.486 53.604 54.000 0.150 0.000 0.840 87 D CB 1.186 42.061 40.800 0.126 0.000 1.209 87 D HN 0.559 nan 8.370 nan 0.000 0.524 88 N N 3.793 122.522 118.700 0.049 0.000 2.684 88 N HA -0.318 4.422 4.740 -0.000 0.000 0.284 88 N C -0.373 175.226 175.510 0.149 0.000 1.067 88 N CA 0.796 53.885 53.050 0.063 0.000 0.791 88 N CB -1.018 37.534 38.487 0.108 0.000 0.934 88 N HN 0.563 nan 8.380 nan 0.000 0.566 89 Y N -3.006 117.309 120.300 0.025 0.000 4.899 89 Y HA -0.342 4.208 4.550 -0.000 0.000 0.241 89 Y C 0.286 176.199 175.900 0.022 0.000 0.976 89 Y CA 1.439 59.550 58.100 0.018 0.000 1.952 89 Y CB -0.865 37.602 38.460 0.013 0.000 1.496 89 Y HN 0.452 nan 8.280 nan 0.000 0.545 90 E N 0.311 120.584 120.200 0.122 0.000 2.179 90 E HA 0.416 4.766 4.350 -0.000 0.000 0.275 90 E C -0.330 176.309 176.600 0.066 0.000 0.945 90 E CA -0.701 55.754 56.400 0.091 0.000 0.792 90 E CB 2.017 31.764 29.700 0.078 0.000 1.125 90 E HN -0.088 nan 8.360 nan 0.000 0.397 91 V N 4.363 124.312 119.914 0.058 0.000 2.364 91 V HA -0.029 4.091 4.120 -0.000 0.000 0.252 91 V C 1.264 177.385 176.094 0.045 0.000 1.075 91 V CA 0.238 62.567 62.300 0.049 0.000 1.033 91 V CB 0.522 32.371 31.823 0.043 0.000 1.116 91 V HN 0.538 nan 8.190 nan 0.000 0.488 92 V N 4.190 124.133 119.914 0.049 0.000 2.878 92 V HA 0.318 4.438 4.120 -0.000 0.000 0.250 92 V C 1.169 177.279 176.094 0.027 0.000 1.075 92 V CA 1.495 63.817 62.300 0.036 0.000 1.096 92 V CB 0.297 32.146 31.823 0.043 0.000 0.724 92 V HN 0.868 nan 8.190 nan 0.000 0.467 93 G N -0.603 108.219 108.800 0.037 0.000 2.720 93 G HA2 0.577 4.537 3.960 -0.000 0.000 0.295 93 G HA3 0.577 4.537 3.960 -0.000 0.000 0.295 93 G C -1.395 173.527 174.900 0.035 0.000 1.437 93 G CA -0.591 44.525 45.100 0.028 0.000 0.886 93 G HN 0.034 nan 8.290 nan 0.000 0.509 94 K N 1.134 121.552 120.400 0.029 0.000 2.604 94 K HA 0.515 4.835 4.320 -0.000 0.000 0.247 94 K C -0.772 175.844 176.600 0.026 0.000 0.956 94 K CA -0.469 55.838 56.287 0.033 0.000 0.896 94 K CB 1.832 34.353 32.500 0.034 0.000 1.131 94 K HN 0.446 nan 8.250 nan 0.000 0.440 95 S N 2.182 117.898 115.700 0.026 0.000 2.549 95 S HA 0.525 4.995 4.470 -0.000 0.000 0.297 95 S C -0.437 174.174 174.600 0.018 0.000 1.115 95 S CA -0.878 57.333 58.200 0.017 0.000 1.059 95 S CB 1.601 64.811 63.200 0.016 0.000 1.046 95 S HN 0.438 nan 8.310 nan 0.000 0.506 96 R N 1.249 121.756 120.500 0.011 0.000 2.575 96 R HA 0.417 4.757 4.340 -0.000 0.000 0.293 96 R C -3.060 173.239 176.300 -0.000 0.000 0.983 96 R CA -1.993 54.113 56.100 0.010 0.000 0.887 96 R CB 1.566 31.872 30.300 0.010 0.000 1.184 96 R HN 0.356 nan 8.270 nan 0.000 0.445 97 P HA 0.103 nan 4.420 nan 0.000 0.271 97 P C -0.839 176.451 177.300 -0.016 0.000 1.233 97 P CA 0.174 63.265 63.100 -0.015 0.000 0.764 97 P CB 0.963 32.651 31.700 -0.021 0.000 0.825 98 S N 2.333 118.022 115.700 -0.018 0.000 2.672 98 S HA 0.360 4.830 4.470 -0.000 0.000 0.276 98 S C 0.279 174.865 174.600 -0.024 0.000 1.207 98 S CA -0.815 57.374 58.200 -0.019 0.000 1.002 98 S CB 0.483 63.674 63.200 -0.015 0.000 0.998 98 S HN 0.316 nan 8.310 nan 0.000 0.542 99 L N 3.654 124.861 121.223 -0.026 0.000 2.540 99 L HA 0.165 4.505 4.340 -0.000 0.000 0.276 99 L C -1.814 175.046 176.870 -0.017 0.000 1.212 99 L CA -1.215 53.607 54.840 -0.029 0.000 0.893 99 L CB 0.103 42.142 42.059 -0.034 0.000 1.138 99 L HN 0.382 nan 8.230 nan 0.000 0.491 100 P HA 0.073 nan 4.420 nan 0.000 0.279 100 P C -0.148 177.160 177.300 0.012 0.000 1.239 100 P CA -0.508 62.596 63.100 0.007 0.000 0.789 100 P CB 0.772 32.484 31.700 0.020 0.000 0.933 101 E N 3.567 123.774 120.200 0.013 0.000 2.274 101 E HA -0.102 4.248 4.350 -0.000 0.000 0.194 101 E C 0.399 177.017 176.600 0.030 0.000 0.996 101 E CA 0.392 56.800 56.400 0.014 0.000 0.840 101 E CB -0.041 29.663 29.700 0.006 0.000 0.772 101 E HN 0.490 nan 8.360 nan 0.000 0.491 102 R N 0.384 120.910 120.500 0.043 0.000 2.668 102 R HA 0.582 4.921 4.340 -0.000 0.000 0.272 102 R C -1.561 174.796 176.300 0.095 0.000 1.019 102 R CA -0.970 55.171 56.100 0.068 0.000 0.894 102 R CB 0.980 31.304 30.300 0.040 0.000 1.228 102 R HN -0.082 nan 8.270 nan 0.000 0.460 103 I N 1.293 121.952 120.570 0.148 0.000 2.418 103 I HA 0.370 4.540 4.170 -0.000 0.000 0.287 103 I C -0.982 175.248 176.117 0.188 0.000 1.008 103 I CA -0.587 60.817 61.300 0.174 0.000 1.104 103 I CB 1.862 39.988 38.000 0.210 0.000 1.264 103 I HN 0.468 nan 8.210 nan 0.000 0.438 104 D N 3.924 124.412 120.400 0.147 0.000 2.269 104 D HA 0.401 5.041 4.640 -0.000 0.000 0.244 104 D C 0.610 176.988 176.300 0.130 0.000 0.992 104 D CA -0.568 53.505 54.000 0.121 0.000 0.894 104 D CB 1.595 42.442 40.800 0.079 0.000 1.248 104 D HN 0.743 nan 8.370 nan 0.000 0.468 105 N N -0.983 117.784 118.700 0.112 0.000 2.292 105 N HA -0.321 4.419 4.740 -0.000 0.000 0.219 105 N C 1.262 176.821 175.510 0.082 0.000 1.011 105 N CA 1.838 54.941 53.050 0.089 0.000 2.776 105 N CB -0.742 37.788 38.487 0.073 0.000 0.819 105 N HN 0.288 nan 8.380 nan 0.000 0.457 106 V N -0.909 119.055 119.914 0.084 0.000 2.667 106 V HA 0.197 4.317 4.120 -0.000 0.000 0.252 106 V C 1.002 177.108 176.094 0.021 0.000 1.065 106 V CA 1.232 63.535 62.300 0.005 0.000 1.083 106 V CB -0.377 31.387 31.823 -0.098 0.000 0.692 106 V HN 0.230 nan 8.190 nan 0.000 0.468 107 L N 0.322 121.616 121.223 0.119 0.000 2.334 107 L HA 0.659 4.999 4.340 -0.000 0.000 0.272 107 L C -0.516 176.491 176.870 0.229 0.000 1.020 107 L CA -0.779 54.125 54.840 0.107 0.000 0.812 107 L CB 2.023 44.088 42.059 0.009 0.000 1.264 107 L HN -0.077 nan 8.230 nan 0.000 0.439 108 V N 0.446 120.445 119.914 0.142 0.000 2.667 108 V HA 0.240 4.360 4.120 -0.000 0.000 0.308 108 V C -0.168 176.070 176.094 0.239 0.000 1.048 108 V CA -0.777 61.632 62.300 0.181 0.000 0.928 108 V CB 2.082 33.970 31.823 0.108 0.000 1.004 108 V HN 0.906 nan 8.190 nan 0.000 0.444 109 C N 7.213 126.695 119.300 0.304 0.000 2.585 109 C HA 0.344 4.804 4.460 -0.000 0.000 0.406 109 C C -0.297 174.724 174.990 0.052 0.000 1.312 109 C CA -1.211 57.958 59.018 0.252 0.000 1.924 109 C CB 0.403 28.252 27.740 0.182 0.000 2.578 109 C HN 0.846 nan 8.230 nan 0.000 0.580 110 P HA -0.074 nan 4.420 nan 0.000 0.239 110 P C 0.015 177.259 177.300 -0.093 0.000 1.184 110 P CA 0.708 63.664 63.100 -0.239 0.000 0.760 110 P CB -0.266 31.212 31.700 -0.371 0.000 0.884 111 N N 0.931 119.652 118.700 0.036 0.000 2.402 111 N HA 0.013 4.753 4.740 -0.000 0.000 0.252 111 N C 1.189 176.797 175.510 0.162 0.000 1.118 111 N CA 0.219 53.390 53.050 0.202 0.000 0.945 111 N CB 0.392 39.082 38.487 0.337 0.000 1.147 111 N HN -0.194 nan 8.380 nan 0.000 0.495 112 S N 3.455 119.167 115.700 0.020 0.000 2.387 112 S HA -0.201 4.269 4.470 -0.000 0.000 0.230 112 S C 1.098 175.677 174.600 -0.035 0.000 1.035 112 S CA 1.459 59.594 58.200 -0.107 0.000 1.014 112 S CB -0.152 63.010 63.200 -0.064 0.000 0.836 112 S HN 0.742 nan 8.310 nan 0.000 0.466 113 N N 0.110 118.853 118.700 0.072 0.000 2.380 113 N HA 0.182 4.922 4.740 -0.000 0.000 0.255 113 N C -0.591 175.002 175.510 0.138 0.000 1.158 113 N CA -0.224 52.878 53.050 0.087 0.000 0.878 113 N CB 0.083 38.608 38.487 0.062 0.000 1.138 113 N HN 0.349 nan 8.380 nan 0.000 0.509 114 C N -0.065 119.378 119.300 0.239 0.000 2.466 114 C HA 0.355 4.815 4.460 -0.000 0.000 0.379 114 C C 2.111 177.167 174.990 0.110 0.000 1.251 114 C CA -0.779 58.350 59.018 0.185 0.000 2.263 114 C CB -0.514 27.340 27.740 0.189 0.000 2.511 114 C HN 0.568 nan 8.230 nan 0.000 0.573 115 I N 3.861 124.428 120.570 -0.006 0.000 2.493 115 I HA -0.084 4.086 4.170 -0.000 0.000 0.254 115 I C 2.498 178.480 176.117 -0.226 0.000 1.160 115 I CA 2.298 63.544 61.300 -0.091 0.000 1.445 115 I CB -0.068 37.867 38.000 -0.108 0.000 1.086 115 I HN 0.898 nan 8.210 nan 0.000 0.433 116 S N -0.557 114.916 115.700 -0.378 0.000 2.402 116 S HA -0.312 4.158 4.470 -0.000 0.000 0.233 116 S C 1.905 176.278 174.600 -0.379 0.000 1.030 116 S CA 1.814 59.713 58.200 -0.501 0.000 1.003 116 S CB -1.216 61.699 63.200 -0.474 0.000 0.813 116 S HN 0.664 nan 8.310 nan 0.000 0.477 117 H N 1.553 120.569 119.070 -0.089 0.000 2.395 117 H HA 0.346 4.902 4.556 -0.000 0.000 0.299 117 H C 2.390 177.683 175.328 -0.059 0.000 1.070 117 H CA 1.231 57.245 56.048 -0.056 0.000 1.356 117 H CB -0.231 29.512 29.762 -0.032 0.000 1.401 117 H HN 0.596 nan 8.280 nan 0.000 0.524 118 A N 0.105 122.943 122.820 0.029 0.000 2.147 118 A HA 0.048 4.368 4.320 -0.000 0.000 0.211 118 A C 0.675 178.234 177.584 -0.041 0.000 1.160 118 A CA 0.247 52.284 52.037 0.000 0.000 0.781 118 A CB 0.486 19.488 19.000 0.003 0.000 0.842 118 A HN 0.116 nan 8.150 nan 0.000 0.475 119 E N 0.129 120.275 120.200 -0.091 0.000 2.222 119 E HA 0.335 4.684 4.350 -0.000 0.000 0.267 119 E C -2.543 173.995 176.600 -0.104 0.000 0.963 119 E CA -2.275 54.064 56.400 -0.101 0.000 0.837 119 E CB 0.892 30.509 29.700 -0.138 0.000 1.183 119 E HN 0.034 nan 8.360 nan 0.000 0.403 120 P HA 0.061 nan 4.420 nan 0.000 0.226 120 P C -0.203 177.060 177.300 -0.062 0.000 1.783 120 P CA 0.037 63.103 63.100 -0.056 0.000 0.980 120 P CB -0.329 31.350 31.700 -0.034 0.000 1.967 121 V N -2.179 117.676 119.914 -0.099 0.000 3.046 121 V HA 0.675 4.794 4.120 -0.000 0.000 0.316 121 V C 0.071 176.142 176.094 -0.037 0.000 1.104 121 V CA -0.996 61.261 62.300 -0.073 0.000 1.006 121 V CB 1.798 33.527 31.823 -0.157 0.000 1.058 121 V HN 0.059 nan 8.190 nan 0.000 0.440 122 S N 1.736 117.456 115.700 0.033 0.000 2.585 122 S HA 0.573 5.042 4.470 -0.000 0.000 0.277 122 S C 0.381 175.037 174.600 0.094 0.000 1.241 122 S CA -0.330 57.898 58.200 0.046 0.000 1.041 122 S CB 1.260 64.492 63.200 0.053 0.000 0.987 122 S HN 1.234 nan 8.310 nan 0.000 0.512 123 S N 1.510 117.251 115.700 0.067 0.000 2.596 123 S HA 0.584 5.054 4.470 -0.000 0.000 0.260 123 S C 0.052 174.669 174.600 0.028 0.000 1.336 123 S CA -0.678 57.553 58.200 0.051 0.000 0.993 123 S CB 0.867 64.109 63.200 0.071 0.000 0.923 123 S HN 0.644 nan 8.310 nan 0.000 0.567 124 S N 0.091 115.710 115.700 -0.135 0.000 2.563 124 S HA 0.620 5.090 4.470 -0.000 0.000 0.279 124 S C -1.989 172.452 174.600 -0.265 0.000 1.155 124 S CA -0.767 57.380 58.200 -0.088 0.000 0.928 124 S CB 0.246 63.382 63.200 -0.108 0.000 1.107 124 S HN 0.544 nan 8.310 nan 0.000 0.462 125 F N 2.457 122.437 119.950 0.050 0.000 2.540 125 F HA 0.729 5.256 4.527 -0.000 0.000 0.317 125 F C 0.548 176.371 175.800 0.039 0.000 1.104 125 F CA -0.606 57.433 58.000 0.065 0.000 0.913 125 F CB 2.006 41.069 39.000 0.106 0.000 1.170 125 F HN 0.733 nan 8.300 nan 0.000 0.450 126 A N 2.800 125.724 122.820 0.173 0.000 2.409 126 A HA 0.621 4.941 4.320 -0.000 0.000 0.262 126 A C -0.556 177.101 177.584 0.121 0.000 1.113 126 A CA -0.435 51.662 52.037 0.101 0.000 0.790 126 A CB 0.230 19.257 19.000 0.045 0.000 1.046 126 A HN 0.553 nan 8.150 nan 0.000 0.496 127 V N 3.771 123.731 119.914 0.076 0.000 2.567 127 V HA 0.609 4.729 4.120 -0.000 0.000 0.289 127 V C 0.438 176.541 176.094 0.014 0.000 1.049 127 V CA -0.570 61.757 62.300 0.046 0.000 0.969 127 V CB 1.261 33.099 31.823 0.024 0.000 0.995 127 V HN 0.932 nan 8.190 nan 0.000 0.471 128 R N 3.809 124.305 120.500 -0.007 0.000 2.522 128 R HA 0.303 4.642 4.340 -0.000 0.000 0.283 128 R C -0.931 175.340 176.300 -0.049 0.000 1.074 128 R CA -0.723 55.365 56.100 -0.021 0.000 0.925 128 R CB 1.738 32.032 30.300 -0.011 0.000 1.205 128 R HN 0.774 nan 8.270 nan 0.000 0.436 129 K N 5.023 125.392 120.400 -0.052 0.000 2.349 129 K HA 0.090 4.410 4.320 -0.000 0.000 0.289 129 K C 0.351 176.919 176.600 -0.053 0.000 1.064 129 K CA 0.084 56.330 56.287 -0.068 0.000 0.947 129 K CB 0.787 33.254 32.500 -0.056 0.000 1.007 129 K HN 0.642 nan 8.250 nan 0.000 0.478 130 R N 3.022 123.487 120.500 -0.058 0.000 1.921 130 R HA 0.167 4.507 4.340 -0.000 0.000 0.190 130 R C 0.243 176.525 176.300 -0.030 0.000 1.595 130 R CA 1.022 57.100 56.100 -0.037 0.000 1.236 130 R CB 0.248 30.529 30.300 -0.032 0.000 1.010 130 R HN 0.607 nan 8.270 nan 0.000 0.482 131 A N -0.393 122.411 122.820 -0.027 0.000 2.519 131 A HA 0.305 4.625 4.320 -0.000 0.000 0.236 131 A C -0.202 177.375 177.584 -0.012 0.000 0.875 131 A CA -0.488 51.538 52.037 -0.018 0.000 1.172 131 A CB 0.180 19.173 19.000 -0.011 0.000 1.211 131 A HN 0.543 nan 8.150 nan 0.000 0.454 132 N N -0.647 118.043 118.700 -0.018 0.000 2.535 132 N HA -0.060 4.679 4.740 -0.000 0.000 0.317 132 N C -0.982 174.522 175.510 -0.011 0.000 0.622 132 N CA 0.851 53.899 53.050 -0.004 0.000 1.016 132 N CB 0.371 38.865 38.487 0.012 0.000 2.143 132 N HN 0.589 nan 8.380 nan 0.000 1.529 133 D N 0.821 121.207 120.400 -0.023 0.000 2.712 133 D HA 0.368 5.008 4.640 -0.000 0.000 0.252 133 D C -0.500 175.653 176.300 -0.245 0.000 1.123 133 D CA -0.377 53.566 54.000 -0.094 0.000 1.109 133 D CB 1.445 42.313 40.800 0.115 0.000 1.313 133 D HN -0.007 nan 8.370 nan 0.000 0.629 134 I N 0.511 120.707 120.570 -0.622 0.000 2.385 134 I HA 0.416 4.586 4.170 -0.000 0.000 0.294 134 I C 0.254 176.257 176.117 -0.190 0.000 0.988 134 I CA -0.380 60.645 61.300 -0.458 0.000 1.265 134 I CB 1.476 39.093 38.000 -0.639 0.000 1.388 134 I HN 0.519 nan 8.210 nan 0.000 0.480 135 A N 7.386 130.163 122.820 -0.073 0.000 2.292 135 A HA 0.809 5.129 4.320 -0.000 0.000 0.319 135 A C -0.765 176.847 177.584 0.047 0.000 1.206 135 A CA -0.508 51.534 52.037 0.009 0.000 0.835 135 A CB 0.458 19.453 19.000 -0.007 0.000 1.164 135 A HN 0.668 nan 8.150 nan 0.000 0.505 136 L N 2.462 123.756 121.223 0.119 0.000 2.325 136 L HA 0.439 4.779 4.340 -0.000 0.000 0.281 136 L C 0.109 177.178 176.870 0.332 0.000 1.004 136 L CA -0.429 54.537 54.840 0.210 0.000 0.823 136 L CB 1.841 43.972 42.059 0.120 0.000 1.236 136 L HN 0.729 nan 8.230 nan 0.000 0.415 137 K N 2.693 123.266 120.400 0.289 0.000 2.234 137 K HA 0.274 4.594 4.320 -0.000 0.000 0.277 137 K C -0.540 176.230 176.600 0.283 0.000 1.038 137 K CA -0.486 55.916 56.287 0.192 0.000 0.888 137 K CB 1.369 33.905 32.500 0.059 0.000 1.091 137 K HN 0.657 nan 8.250 nan 0.000 0.467 138 C N 4.904 124.375 119.300 0.284 0.000 2.637 138 C HA 0.105 4.565 4.460 -0.000 0.000 0.418 138 C C 1.891 176.787 174.990 -0.155 0.000 1.319 138 C CA -0.167 58.790 59.018 -0.102 0.000 1.949 138 C CB 0.029 27.867 27.740 0.163 0.000 2.639 138 C HN 1.069 nan 8.230 nan 0.000 0.594 139 K N 2.975 123.169 120.400 -0.342 0.000 2.057 139 K HA -0.125 4.195 4.320 -0.000 0.000 0.207 139 K C 1.003 177.367 176.600 -0.394 0.000 1.049 139 K CA 2.015 58.064 56.287 -0.397 0.000 0.931 139 K CB -0.189 31.942 32.500 -0.615 0.000 0.714 139 K HN 0.889 nan 8.250 nan 0.000 0.440 140 Y N 0.485 120.717 120.300 -0.113 0.000 2.170 140 Y HA -0.153 4.397 4.550 -0.000 0.000 0.280 140 Y C 2.797 178.680 175.900 -0.027 0.000 1.097 140 Y CA 1.199 59.258 58.100 -0.069 0.000 1.087 140 Y CB -0.882 37.525 38.460 -0.089 0.000 1.016 140 Y HN 0.348 nan 8.280 nan 0.000 0.485 141 C N -0.016 119.386 119.300 0.170 0.000 2.472 141 C HA 0.115 4.575 4.460 -0.000 0.000 0.278 141 C C 1.029 176.070 174.990 0.086 0.000 1.447 141 C CA 0.265 59.365 59.018 0.137 0.000 1.773 141 C CB -1.387 26.465 27.740 0.187 0.000 1.793 141 C HN 0.717 nan 8.230 nan 0.000 0.544 142 E N -0.654 119.577 120.200 0.051 0.000 3.496 142 E HA -0.168 4.182 4.350 -0.000 0.000 0.300 142 E C -0.503 176.071 176.600 -0.044 0.000 0.877 142 E CA 0.793 57.192 56.400 -0.002 0.000 1.050 142 E CB -0.804 28.889 29.700 -0.012 0.000 1.532 142 E HN 0.685 nan 8.360 nan 0.000 0.447 143 K N 1.262 121.623 120.400 -0.064 0.000 2.185 143 K HA 0.318 4.638 4.320 -0.000 0.000 0.271 143 K C 0.208 176.397 176.600 -0.685 0.000 1.013 143 K CA 0.035 56.123 56.287 -0.331 0.000 0.943 143 K CB 0.794 33.083 32.500 -0.352 0.000 0.998 143 K HN 0.120 nan 8.250 nan 0.000 0.468 144 E N 1.403 121.218 120.200 -0.641 0.000 2.204 144 E HA 0.438 4.788 4.350 -0.000 0.000 0.276 144 E C -0.920 175.239 176.600 -0.735 0.000 0.974 144 E CA -0.484 55.604 56.400 -0.521 0.000 0.815 144 E CB 0.815 30.392 29.700 -0.205 0.000 1.119 144 E HN 0.249 nan 8.360 nan 0.000 0.393 145 F N -0.095 119.905 119.950 0.085 0.000 2.613 145 F HA 0.285 4.812 4.527 0.000 0.000 0.314 145 F C 0.352 176.178 175.800 0.044 0.000 1.075 145 F CA -1.103 56.933 58.000 0.060 0.000 0.945 145 F CB 1.478 40.512 39.000 0.056 0.000 1.310 145 F HN 0.212 nan 8.300 nan 0.000 0.467 146 S N 0.380 116.215 115.700 0.224 0.000 2.576 146 S HA 0.079 4.548 4.470 -0.000 0.000 0.276 146 S C 1.162 175.884 174.600 0.202 0.000 1.339 146 S CA -0.417 57.891 58.200 0.179 0.000 1.039 146 S CB 0.309 63.598 63.200 0.148 0.000 0.902 146 S HN 0.822 nan 8.310 nan 0.000 0.516 147 H N 4.239 123.323 119.070 0.023 0.000 2.524 147 H HA 0.043 4.599 4.556 -0.000 0.000 0.282 147 H C 1.182 176.509 175.328 -0.001 0.000 1.016 147 H CA 1.347 57.386 56.048 -0.015 0.000 1.270 147 H CB -0.632 29.112 29.762 -0.031 0.000 1.394 147 H HN 0.557 nan 8.280 nan 0.000 0.568 148 N N 1.094 119.732 118.700 -0.103 0.000 2.084 148 N HA -0.107 4.633 4.740 -0.000 0.000 0.190 148 N C 2.203 177.666 175.510 -0.078 0.000 1.030 148 N CA 1.529 54.483 53.050 -0.160 0.000 0.849 148 N CB -0.492 37.972 38.487 -0.038 0.000 1.012 148 N HN 0.252 nan 8.380 nan 0.000 0.423 149 V N 1.052 120.959 119.914 -0.013 0.000 2.358 149 V HA -0.128 3.992 4.120 -0.000 0.000 0.246 149 V C 2.391 178.444 176.094 -0.069 0.000 1.047 149 V CA 1.036 63.329 62.300 -0.012 0.000 1.035 149 V CB -0.485 31.371 31.823 0.054 0.000 0.658 149 V HN 0.065 nan 8.190 nan 0.000 0.452 150 V N -0.129 119.725 119.914 -0.101 0.000 2.720 150 V HA -0.182 3.938 4.120 -0.000 0.000 0.256 150 V C 2.059 178.060 176.094 -0.154 0.000 1.082 150 V CA 1.424 63.600 62.300 -0.207 0.000 1.101 150 V CB -0.597 31.025 31.823 -0.336 0.000 0.693 150 V HN 0.479 nan 8.190 nan 0.000 0.479 151 L N 0.083 121.240 121.223 -0.109 0.000 2.610 151 L HA 0.343 4.683 4.340 -0.000 0.000 0.232 151 L C 1.152 177.978 176.870 -0.074 0.000 1.149 151 L CA 0.401 55.192 54.840 -0.082 0.000 0.872 151 L CB -0.894 41.126 42.059 -0.065 0.000 0.992 151 L HN 0.422 nan 8.230 nan 0.000 0.447 152 A N 1.369 124.145 122.820 -0.073 0.000 6.560 152 A HA -0.227 4.093 4.320 -0.000 0.000 0.337 152 A C 0.057 177.615 177.584 -0.044 0.000 1.915 152 A CA 0.952 52.953 52.037 -0.059 0.000 0.634 152 A CB -0.935 18.030 19.000 -0.058 0.000 1.742 152 A HN 0.711 nan 8.150 nan 0.000 0.412 153 N N 0.000 118.678 118.700 -0.037 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.034 53.050 -0.027 0.000 0.885 153 N CB 0.000 38.475 38.487 -0.020 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667