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 2qtp_1_A DATA FIRST_RESID 3 DATA SEQUENCE KIRKIAVFIE ETRIEAGREI SPPTRKAVAV AVIENPFAGR YVEDLTELXD DATA SEQUENCE TGAELGALLG ERCVQALGIR PEQAESYGKS AXVGENGELE HAAAILHPKL DATA SEQUENCE XXXXXXXXXX XXXLVPSSKK XGSPGQVLDV PLGHXXXXXX XXXFDGIEVR DATA SEQUENCE LNDAPRANEI XVAVAVTDS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.581 176.600 -0.031 0.000 0.988 3 K CA 0.000 56.263 56.287 -0.039 0.000 0.838 3 K CB 0.000 32.467 32.500 -0.055 0.000 1.064 4 I N 1.874 122.430 120.570 -0.023 0.000 2.301 4 I HA 0.285 4.455 4.170 0.000 0.000 0.292 4 I C 1.671 177.781 176.117 -0.012 0.000 1.046 4 I CA -0.600 60.691 61.300 -0.015 0.000 1.282 4 I CB 1.657 39.651 38.000 -0.010 0.000 1.409 4 I HN 0.612 nan 8.210 nan 0.000 0.484 5 R N 5.718 126.212 120.500 -0.010 0.000 2.075 5 R HA 0.128 4.468 4.340 0.000 0.000 0.226 5 R C 0.174 176.472 176.300 -0.004 0.000 1.114 5 R CA 1.175 57.271 56.100 -0.007 0.000 0.972 5 R CB 0.422 30.719 30.300 -0.006 0.000 0.869 5 R HN 0.498 nan 8.270 nan 0.000 0.437 6 K N 0.087 120.488 120.400 0.002 0.000 2.498 6 K HA 0.412 4.732 4.320 0.000 0.000 0.254 6 K C -1.447 175.160 176.600 0.011 0.000 0.933 6 K CA -0.635 55.655 56.287 0.004 0.000 0.806 6 K CB 2.463 34.970 32.500 0.011 0.000 1.301 6 K HN -0.014 nan 8.250 nan 0.000 0.432 7 I N 1.661 122.234 120.570 0.006 0.000 2.545 7 I HA 0.573 4.743 4.170 0.000 0.000 0.292 7 I C -0.852 175.266 176.117 0.002 0.000 1.040 7 I CA -0.778 60.531 61.300 0.015 0.000 1.068 7 I CB 2.109 40.113 38.000 0.007 0.000 1.251 7 I HN 0.659 nan 8.210 nan 0.000 0.424 8 A N 5.535 128.372 122.820 0.029 0.000 2.449 8 A HA 0.862 5.183 4.320 0.000 0.000 0.302 8 A C -1.403 176.184 177.584 0.005 0.000 1.048 8 A CA -0.512 51.498 52.037 -0.046 0.000 0.708 8 A CB 1.874 20.851 19.000 -0.038 0.000 1.274 8 A HN 0.379 nan 8.150 nan 0.000 0.410 9 V N 1.801 121.627 119.914 -0.147 0.000 2.588 9 V HA 0.642 4.763 4.120 0.000 0.000 0.304 9 V C -1.442 174.565 176.094 -0.146 0.000 1.042 9 V CA -0.350 61.946 62.300 -0.006 0.000 0.877 9 V CB 1.284 33.107 31.823 0.000 0.000 0.996 9 V HN 0.691 nan 8.190 nan 0.000 0.425 10 F N 4.710 124.660 119.950 -0.000 0.000 2.493 10 F HA 0.710 5.237 4.527 0.000 0.000 0.329 10 F C -0.031 175.768 175.800 -0.002 0.000 1.126 10 F CA -0.914 57.086 58.000 -0.000 0.000 0.937 10 F CB 1.486 40.487 39.000 0.001 0.000 1.146 10 F HN 0.194 nan 8.300 nan 0.000 0.442 11 I N 2.130 122.790 120.570 0.149 0.000 2.569 11 I HA 0.465 4.635 4.170 0.000 0.000 0.296 11 I C -0.782 175.382 176.117 0.078 0.000 1.028 11 I CA -0.754 60.600 61.300 0.091 0.000 1.082 11 I CB 2.485 40.513 38.000 0.047 0.000 1.264 11 I HN 0.597 nan 8.210 nan 0.000 0.429 12 E N 5.719 125.954 120.200 0.058 0.000 2.263 12 E HA 0.375 4.725 4.350 0.000 0.000 0.268 12 E C -1.444 175.173 176.600 0.028 0.000 0.884 12 E CA -0.557 55.870 56.400 0.045 0.000 0.766 12 E CB 1.782 31.511 29.700 0.048 0.000 1.196 12 E HN 0.602 nan 8.360 nan 0.000 0.416 13 E N 2.646 122.860 120.200 0.023 0.000 2.158 13 E HA 0.320 4.670 4.350 0.000 0.000 0.271 13 E C -1.068 175.541 176.600 0.015 0.000 0.911 13 E CA -0.757 55.652 56.400 0.016 0.000 0.767 13 E CB 2.097 31.805 29.700 0.013 0.000 1.120 13 E HN 0.286 nan 8.360 nan 0.000 0.405 14 T N 3.077 117.639 114.554 0.013 0.000 2.756 14 T HA 0.262 4.613 4.350 0.000 0.000 0.290 14 T C 0.778 175.484 174.700 0.010 0.000 0.985 14 T CA -0.600 61.507 62.100 0.012 0.000 0.955 14 T CB 0.873 69.749 68.868 0.013 0.000 0.930 14 T HN 0.367 nan 8.240 nan 0.000 0.451 15 R N 2.176 122.682 120.500 0.009 0.000 2.307 15 R HA 0.388 4.728 4.340 0.000 0.000 0.200 15 R C 0.175 176.479 176.300 0.006 0.000 0.893 15 R CA 0.314 56.419 56.100 0.007 0.000 1.042 15 R CB 0.583 30.887 30.300 0.007 0.000 1.059 15 R HN 0.488 nan 8.270 nan 0.000 0.530 16 I N 0.753 121.327 120.570 0.007 0.000 2.569 16 I HA 0.301 4.471 4.170 0.000 0.000 0.290 16 I C -1.050 175.071 176.117 0.006 0.000 1.088 16 I CA -0.707 60.597 61.300 0.006 0.000 1.047 16 I CB 2.624 40.627 38.000 0.005 0.000 1.237 16 I HN -0.064 nan 8.210 nan 0.000 0.421 17 E N 4.117 124.320 120.200 0.005 0.000 2.321 17 E HA 0.590 4.940 4.350 0.000 0.000 0.278 17 E C -0.273 176.329 176.600 0.003 0.000 0.902 17 E CA -0.508 55.895 56.400 0.005 0.000 0.758 17 E CB 2.079 31.782 29.700 0.006 0.000 1.213 17 E HN 0.795 nan 8.360 nan 0.000 0.426 18 A N 2.870 125.692 122.820 0.002 0.000 2.665 18 A HA -0.186 4.135 4.320 0.000 0.000 0.301 18 A C 1.204 178.788 177.584 0.001 0.000 1.509 18 A CA 1.749 53.787 52.037 0.001 0.000 0.789 18 A CB -2.431 nan 19.000 nan 0.000 1.024 18 A HN 1.752 nan 8.150 nan 0.000 0.460 19 G N -2.189 106.612 108.800 0.002 0.000 2.168 19 G HA2 -0.286 3.675 3.960 0.000 0.000 0.257 19 G HA3 -0.286 3.675 3.960 0.000 0.000 0.257 19 G C 0.100 175.001 174.900 0.002 0.000 0.997 19 G CA 1.176 46.277 45.100 0.002 0.000 0.708 19 G HN 1.349 nan 8.290 nan 0.000 0.520 20 R N 0.115 120.616 120.500 0.002 0.000 2.561 20 R HA 0.409 4.749 4.340 0.000 0.000 0.297 20 R C -0.254 176.048 176.300 0.003 0.000 0.969 20 R CA -0.724 55.378 56.100 0.002 0.000 0.879 20 R CB 0.988 31.289 30.300 0.001 0.000 1.178 20 R HN 0.347 nan 8.270 nan 0.000 0.445 21 E N 3.843 124.045 120.200 0.003 0.000 2.383 21 E HA 0.016 4.366 4.350 0.000 0.000 0.257 21 E C -0.164 176.438 176.600 0.004 0.000 1.079 21 E CA 0.128 56.530 56.400 0.003 0.000 0.934 21 E CB 0.511 30.212 29.700 0.003 0.000 0.978 21 E HN 0.251 nan 8.360 nan 0.000 0.462 22 I N 3.093 123.666 120.570 0.005 0.000 2.308 22 I HA 0.072 4.242 4.170 0.000 0.000 0.293 22 I C 0.232 176.352 176.117 0.005 0.000 1.078 22 I CA 0.216 61.520 61.300 0.005 0.000 1.292 22 I CB 0.360 38.365 38.000 0.007 0.000 1.423 22 I HN 0.238 nan 8.210 nan 0.000 0.493 23 S N 8.484 124.187 115.700 0.005 0.000 2.756 23 S HA 0.647 5.117 4.470 0.000 0.000 0.303 23 S C -2.062 172.540 174.600 0.004 0.000 1.135 23 S CA -0.871 57.332 58.200 0.004 0.000 1.066 23 S CB 0.985 64.187 63.200 0.003 0.000 1.008 23 S HN 0.523 nan 8.310 nan 0.000 0.482 24 P HA 0.412 nan 4.420 nan 0.000 0.272 24 P C -2.950 174.353 177.300 0.005 0.000 1.223 24 P CA -1.372 61.730 63.100 0.004 0.000 0.784 24 P CB -0.492 31.209 31.700 0.003 0.000 0.923 25 P HA 0.026 nan 4.420 nan 0.000 0.266 25 P C 0.109 177.413 177.300 0.006 0.000 1.195 25 P CA 0.283 63.387 63.100 0.006 0.000 0.768 25 P CB 0.073 31.777 31.700 0.006 0.000 0.838 26 T N 1.359 115.918 114.554 0.008 0.000 2.909 26 T HA 0.560 4.910 4.350 0.000 0.000 0.289 26 T C 0.009 174.714 174.700 0.007 0.000 1.005 26 T CA -0.828 61.278 62.100 0.009 0.000 1.084 26 T CB 0.854 69.731 68.868 0.016 0.000 0.975 26 T HN 0.273 nan 8.240 nan 0.000 0.509 27 R N 1.286 121.786 120.500 0.001 0.000 2.744 27 R HA 0.584 4.924 4.340 0.000 0.000 0.279 27 R C -0.810 175.486 176.300 -0.007 0.000 0.977 27 R CA -1.056 55.045 56.100 0.001 0.000 0.906 27 R CB 2.448 32.748 30.300 -0.000 0.000 1.197 27 R HN 0.628 nan 8.270 nan 0.000 0.463 28 K N 0.996 121.397 120.400 0.003 0.000 2.371 28 K HA 0.750 5.071 4.320 0.000 0.000 0.251 28 K C -1.263 175.347 176.600 0.017 0.000 0.934 28 K CA -0.851 55.434 56.287 -0.002 0.000 0.798 28 K CB 2.577 35.077 32.500 0.001 0.000 1.204 28 K HN 0.615 nan 8.250 nan 0.000 0.427 29 A N 1.337 124.165 122.820 0.015 0.000 2.435 29 A HA 0.758 5.078 4.320 0.000 0.000 0.304 29 A C -1.573 176.040 177.584 0.049 0.000 1.064 29 A CA -0.798 51.268 52.037 0.048 0.000 0.727 29 A CB 2.008 21.032 19.000 0.040 0.000 1.284 29 A HN 0.441 nan 8.150 nan 0.000 0.415 30 V N 0.874 120.846 119.914 0.097 0.000 2.733 30 V HA 0.806 4.926 4.120 0.000 0.000 0.306 30 V C -0.488 175.712 176.094 0.176 0.000 1.084 30 V CA 0.145 62.492 62.300 0.079 0.000 0.905 30 V CB 1.619 33.425 31.823 -0.029 0.000 1.010 30 V HN 1.931 nan 8.190 nan 0.000 0.424 31 A N 5.894 128.787 122.820 0.122 0.000 2.318 31 A HA 0.910 5.230 4.320 0.000 0.000 0.324 31 A C -1.103 176.551 177.584 0.116 0.000 1.170 31 A CA -0.544 51.574 52.037 0.134 0.000 0.810 31 A CB 1.772 20.819 19.000 0.078 0.000 1.198 31 A HN 1.190 nan 8.150 nan 0.000 0.484 32 V N 1.144 121.150 119.914 0.153 0.000 2.656 32 V HA 0.785 4.905 4.120 0.000 0.000 0.307 32 V C 0.201 176.347 176.094 0.087 0.000 1.051 32 V CA -0.311 62.062 62.300 0.121 0.000 0.893 32 V CB 1.694 33.629 31.823 0.187 0.000 0.999 32 V HN 1.302 nan 8.190 nan 0.000 0.426 33 A N 3.742 126.594 122.820 0.054 0.000 2.355 33 A HA 0.881 5.201 4.320 0.000 0.000 0.317 33 A C -0.996 176.606 177.584 0.029 0.000 1.094 33 A CA -0.589 51.469 52.037 0.035 0.000 0.764 33 A CB 1.811 20.823 19.000 0.020 0.000 1.230 33 A HN 0.693 nan 8.150 nan 0.000 0.448 34 V N 3.922 123.850 119.914 0.023 0.000 2.347 34 V HA 0.501 4.622 4.120 0.000 0.000 0.280 34 V C -0.060 176.034 176.094 0.001 0.000 1.021 34 V CA -0.132 62.177 62.300 0.015 0.000 0.847 34 V CB 0.446 32.281 31.823 0.020 0.000 0.990 34 V HN 0.790 nan 8.190 nan 0.000 0.444 35 I N 0.672 121.237 120.570 -0.008 0.000 2.846 35 I HA 0.694 4.864 4.170 0.000 0.000 0.307 35 I C -0.079 176.017 176.117 -0.034 0.000 1.053 35 I CA -0.933 60.353 61.300 -0.025 0.000 1.050 35 I CB 1.967 39.946 38.000 -0.035 0.000 1.239 35 I HN 0.578 nan 8.210 nan 0.000 0.439 36 E N 2.977 123.147 120.200 -0.050 0.000 2.344 36 E HA 0.033 4.383 4.350 0.000 0.000 0.270 36 E C -0.687 175.852 176.600 -0.102 0.000 1.021 36 E CA -0.406 55.956 56.400 -0.063 0.000 0.887 36 E CB 0.667 30.328 29.700 -0.065 0.000 0.997 36 E HN 0.635 nan 8.360 nan 0.000 0.429 37 N N 6.133 124.774 118.700 -0.099 0.000 2.406 37 N HA 0.089 4.830 4.740 0.000 0.000 0.251 37 N C -1.818 173.545 175.510 -0.245 0.000 1.069 37 N CA -2.110 50.845 53.050 -0.159 0.000 0.947 37 N CB 1.233 39.685 38.487 -0.059 0.000 1.111 37 N HN 0.360 nan 8.380 nan 0.000 0.497 38 P HA -0.057 nan 4.420 nan 0.000 0.225 38 P C 0.129 177.205 177.300 -0.372 0.000 1.148 38 P CA 0.938 63.751 63.100 -0.478 0.000 0.779 38 P CB 0.025 31.298 31.700 -0.712 0.000 0.780 39 F N -0.068 119.755 119.950 -0.211 0.000 2.641 39 F HA 0.415 4.942 4.527 0.000 0.000 0.302 39 F C 1.408 177.136 175.800 -0.120 0.000 1.098 39 F CA -1.699 56.157 58.000 -0.239 0.000 1.318 39 F CB -1.151 37.525 39.000 -0.541 0.000 1.035 39 F HN -0.164 nan 8.300 nan 0.000 0.551 40 A N 0.227 123.070 122.820 0.038 0.000 2.520 40 A HA 0.429 4.749 4.320 0.000 0.000 0.245 40 A C 1.626 179.215 177.584 0.009 0.000 1.072 40 A CA 0.742 52.806 52.037 0.045 0.000 0.761 40 A CB -0.603 18.402 19.000 0.009 0.000 1.004 40 A HN 1.010 nan 8.150 nan 0.000 0.499 41 G N 1.944 110.726 108.800 -0.030 0.000 2.162 41 G HA2 -0.247 3.713 3.960 0.000 0.000 0.260 41 G HA3 -0.247 3.713 3.960 0.000 0.000 0.260 41 G C 0.299 175.098 174.900 -0.169 0.000 0.976 41 G CA 0.872 45.917 45.100 -0.091 0.000 0.655 41 G HN 0.978 nan 8.290 nan 0.000 0.533 42 R N -1.423 118.972 120.500 -0.176 0.000 2.807 42 R HA 0.613 4.954 4.340 0.000 0.000 0.276 42 R C -1.353 174.763 176.300 -0.307 0.000 0.979 42 R CA -0.907 55.084 56.100 -0.181 0.000 0.928 42 R CB 1.220 31.523 30.300 0.005 0.000 1.191 42 R HN 0.094 nan 8.270 nan 0.000 0.471 43 Y N 1.470 121.795 120.300 0.042 0.000 2.478 43 Y HA 0.335 4.885 4.550 0.000 0.000 0.329 43 Y C -0.058 175.817 175.900 -0.041 0.000 0.967 43 Y CA -0.800 57.309 58.100 0.014 0.000 1.255 43 Y CB 1.438 39.899 38.460 0.003 0.000 1.103 43 Y HN 0.263 nan 8.280 nan 0.000 0.497 44 V N -0.386 119.537 119.914 0.015 0.000 2.914 44 V HA 0.623 4.743 4.120 0.000 0.000 0.314 44 V C 0.173 176.173 176.094 -0.156 0.000 1.084 44 V CA -0.766 61.435 62.300 -0.164 0.000 0.963 44 V CB 2.604 34.123 31.823 -0.506 0.000 1.025 44 V HN 0.600 nan 8.190 nan 0.000 0.432 45 E N 0.733 120.845 120.200 -0.148 0.000 2.244 45 E HA 0.094 4.444 4.350 0.000 0.000 0.196 45 E C -0.214 176.309 176.600 -0.128 0.000 0.939 45 E CA 0.317 56.656 56.400 -0.101 0.000 0.884 45 E CB 0.421 30.085 29.700 -0.061 0.000 0.850 45 E HN 0.882 nan 8.360 nan 0.000 0.481 46 D N 1.242 121.544 120.400 -0.164 0.000 2.380 46 D HA 0.110 4.751 4.640 0.000 0.000 0.230 46 D C 0.287 176.486 176.300 -0.169 0.000 1.154 46 D CA -0.112 53.814 54.000 -0.123 0.000 0.859 46 D CB 0.567 41.322 40.800 -0.075 0.000 1.045 46 D HN -0.019 nan 8.370 nan 0.000 0.495 47 L N 3.208 124.382 121.223 -0.081 0.000 2.741 47 L HA 0.086 4.427 4.340 0.000 0.000 0.237 47 L C 1.982 178.938 176.870 0.143 0.000 1.178 47 L CA -0.185 54.689 54.840 0.057 0.000 0.973 47 L CB -0.059 42.048 42.059 0.080 0.000 1.255 47 L HN 0.307 nan 8.230 nan 0.000 0.498 48 T N -0.034 114.568 114.554 0.079 0.000 2.649 48 T HA -0.312 4.038 4.350 0.000 0.000 0.268 48 T C 1.749 176.503 174.700 0.089 0.000 1.036 48 T CA 2.089 64.226 62.100 0.061 0.000 1.157 48 T CB -0.044 68.848 68.868 0.040 0.000 0.861 48 T HN 0.468 nan 8.240 nan 0.000 0.445 49 E N 0.101 120.390 120.200 0.148 0.000 2.118 49 E HA -0.077 4.274 4.350 0.000 0.000 0.195 49 E C 0.794 177.399 176.600 0.008 0.000 0.992 49 E CA 0.517 56.958 56.400 0.069 0.000 0.804 49 E CB -0.105 29.629 29.700 0.055 0.000 0.741 49 E HN 0.431 nan 8.360 nan 0.000 0.458 53 T N 0.482 115.035 114.554 -0.003 0.000 2.746 53 T HA -0.027 4.324 4.350 0.000 0.000 0.267 53 T C 1.894 176.593 174.700 -0.003 0.000 1.039 53 T CA 1.808 63.899 62.100 -0.016 0.000 1.142 53 T CB -0.491 68.350 68.868 -0.044 0.000 0.866 53 T HN 0.277 nan 8.240 nan 0.000 0.444 54 G N 1.105 109.912 108.800 0.012 0.000 2.422 54 G HA2 -0.053 3.908 3.960 0.000 0.000 0.218 54 G HA3 -0.053 3.908 3.960 0.000 0.000 0.218 54 G C 1.829 176.739 174.900 0.016 0.000 1.146 54 G CA 0.907 46.019 45.100 0.021 0.000 0.769 54 G HN 0.574 nan 8.290 nan 0.000 0.547 55 A N 1.750 124.582 122.820 0.019 0.000 1.883 55 A HA -0.098 4.222 4.320 0.000 0.000 0.217 55 A C 2.214 179.798 177.584 -0.000 0.000 1.186 55 A CA 2.312 54.355 52.037 0.009 0.000 0.624 55 A CB -0.532 18.477 19.000 0.015 0.000 0.822 55 A HN 0.576 nan 8.150 nan 0.000 0.444 56 E N 0.099 120.299 120.200 -0.000 0.000 2.106 56 E HA -0.100 4.250 4.350 0.000 0.000 0.192 56 E C 1.784 178.382 176.600 -0.004 0.000 0.984 56 E CA 1.290 57.688 56.400 -0.004 0.000 0.806 56 E CB -0.558 29.138 29.700 -0.006 0.000 0.750 56 E HN 0.545 nan 8.360 nan 0.000 0.458 57 L N 0.671 121.892 121.223 -0.002 0.000 2.056 57 L HA 0.004 4.345 4.340 0.000 0.000 0.207 57 L C 2.654 179.524 176.870 0.001 0.000 1.078 57 L CA 1.229 56.069 54.840 0.000 0.000 0.749 57 L CB -0.806 41.254 42.059 0.002 0.000 0.901 57 L HN 0.452 nan 8.230 nan 0.000 0.433 58 G N -0.392 108.407 108.800 -0.002 0.000 2.440 58 G HA2 -0.281 3.679 3.960 0.000 0.000 0.218 58 G HA3 -0.281 3.679 3.960 0.000 0.000 0.218 58 G C 1.751 176.645 174.900 -0.010 0.000 1.154 58 G CA 0.870 45.965 45.100 -0.008 0.000 0.767 58 G HN 0.473 nan 8.290 nan 0.000 0.552 59 A N 0.460 123.273 122.820 -0.012 0.000 1.877 59 A HA 0.056 4.376 4.320 0.000 0.000 0.216 59 A C 2.377 179.960 177.584 -0.002 0.000 1.186 59 A CA 1.766 53.796 52.037 -0.011 0.000 0.620 59 A CB -0.514 18.479 19.000 -0.012 0.000 0.822 59 A HN 0.502 nan 8.150 nan 0.000 0.443 60 L N -0.204 121.019 121.223 0.000 0.000 2.017 60 L HA -0.107 4.233 4.340 0.000 0.000 0.208 60 L C 2.261 179.138 176.870 0.011 0.000 1.073 60 L CA 1.859 56.702 54.840 0.004 0.000 0.745 60 L CB -0.478 41.582 42.059 0.003 0.000 0.894 60 L HN 0.393 nan 8.230 nan 0.000 0.432 61 L N -0.797 120.435 121.223 0.015 0.000 2.109 61 L HA -0.022 4.319 4.340 0.000 0.000 0.207 61 L C 2.552 179.440 176.870 0.030 0.000 1.086 61 L CA 0.966 55.822 54.840 0.025 0.000 0.760 61 L CB -1.371 40.705 42.059 0.028 0.000 0.910 61 L HN 0.452 nan 8.230 nan 0.000 0.437 62 G N -0.001 108.814 108.800 0.024 0.000 2.422 62 G HA2 -0.320 3.641 3.960 0.000 0.000 0.218 62 G HA3 -0.320 3.641 3.960 0.000 0.000 0.218 62 G C 1.477 176.399 174.900 0.036 0.000 1.146 62 G CA 0.951 46.072 45.100 0.035 0.000 0.769 62 G HN 0.357 nan 8.290 nan 0.000 0.547 63 E N 0.612 120.826 120.200 0.023 0.000 2.072 63 E HA -0.080 4.270 4.350 0.000 0.000 0.191 63 E C 2.595 179.208 176.600 0.021 0.000 0.985 63 E CA 0.752 57.164 56.400 0.020 0.000 0.801 63 E CB -0.131 29.576 29.700 0.011 0.000 0.750 63 E HN 0.168 nan 8.360 nan 0.000 0.452 64 R N 0.103 120.617 120.500 0.022 0.000 2.096 64 R HA -0.087 4.253 4.340 0.000 0.000 0.235 64 R C 2.536 178.853 176.300 0.029 0.000 1.127 64 R CA 1.224 57.338 56.100 0.023 0.000 0.968 64 R CB -1.435 28.880 30.300 0.025 0.000 0.861 64 R HN 0.343 nan 8.270 nan 0.000 0.440 65 C N 0.343 119.666 119.300 0.038 0.000 2.413 65 C HA -0.115 4.346 4.460 0.000 0.000 0.277 65 C C 2.908 177.916 174.990 0.030 0.000 1.228 65 C CA 1.267 60.309 59.018 0.040 0.000 1.731 65 C CB -1.052 26.717 27.740 0.048 0.000 2.042 65 C HN 0.460 nan 8.230 nan 0.000 0.468 66 V N -0.513 119.420 119.914 0.032 0.000 2.427 66 V HA -0.248 3.873 4.120 0.000 0.000 0.248 66 V C 2.079 178.183 176.094 0.017 0.000 1.051 66 V CA 2.033 64.348 62.300 0.025 0.000 1.048 66 V CB -1.195 30.649 31.823 0.034 0.000 0.666 66 V HN 0.610 nan 8.190 nan 0.000 0.456 67 Q N 0.830 120.640 119.800 0.016 0.000 2.084 67 Q HA -0.084 4.257 4.340 0.000 0.000 0.202 67 Q C 2.507 178.512 176.000 0.009 0.000 0.978 67 Q CA 1.971 57.781 55.803 0.010 0.000 0.844 67 Q CB -0.495 28.248 28.738 0.008 0.000 0.898 67 Q HN 0.784 nan 8.270 nan 0.000 0.426 68 A N 0.555 123.382 122.820 0.012 0.000 1.933 68 A HA -0.125 4.195 4.320 0.000 0.000 0.218 68 A C 1.876 179.465 177.584 0.009 0.000 1.175 68 A CA 1.088 53.132 52.037 0.011 0.000 0.628 68 A CB -0.388 18.624 19.000 0.020 0.000 0.814 68 A HN 0.304 nan 8.150 nan 0.000 0.444 69 L N -1.032 120.196 121.223 0.009 0.000 2.558 69 L HA 0.198 4.538 4.340 0.000 0.000 0.225 69 L C 1.510 178.381 176.870 0.002 0.000 1.128 69 L CA 0.392 55.235 54.840 0.004 0.000 0.868 69 L CB -0.209 41.850 42.059 -0.001 0.000 1.006 69 L HN 0.540 nan 8.230 nan 0.000 0.454 70 G N 2.074 110.876 108.800 0.004 0.000 2.323 70 G HA2 -0.290 3.670 3.960 0.000 0.000 0.292 70 G HA3 -0.290 3.670 3.960 0.000 0.000 0.292 70 G C 0.115 175.017 174.900 0.002 0.000 1.040 70 G CA 0.861 45.963 45.100 0.003 0.000 0.942 70 G HN 0.516 nan 8.290 nan 0.000 0.506 71 I N -4.845 115.728 120.570 0.004 0.000 3.108 71 I HA 1.004 5.174 4.170 0.000 0.000 0.312 71 I C 0.257 176.380 176.117 0.009 0.000 1.095 71 I CA -1.199 60.103 61.300 0.003 0.000 1.000 71 I CB 1.632 39.630 38.000 -0.004 0.000 1.229 71 I HN 0.335 nan 8.210 nan 0.000 0.454 72 R N 2.240 122.746 120.500 0.011 0.000 2.490 72 R HA 0.481 4.821 4.340 0.000 0.000 0.278 72 R C -2.323 173.994 176.300 0.028 0.000 1.069 72 R CA -1.504 54.606 56.100 0.017 0.000 1.080 72 R CB -1.173 29.136 30.300 0.014 0.000 1.030 72 R HN 0.674 nan 8.270 nan 0.000 0.491 73 P HA -0.153 nan 4.420 nan 0.000 0.217 73 P C 0.917 178.274 177.300 0.095 0.000 1.148 73 P CA 1.243 64.390 63.100 0.078 0.000 0.828 73 P CB 0.384 32.124 31.700 0.067 0.000 0.783 74 E N -0.629 119.607 120.200 0.060 0.000 2.268 74 E HA -0.151 4.199 4.350 0.000 0.000 0.195 74 E C 1.898 178.519 176.600 0.034 0.000 0.995 74 E CA 0.770 57.204 56.400 0.057 0.000 0.836 74 E CB -1.053 28.669 29.700 0.036 0.000 0.763 74 E HN 0.610 nan 8.360 nan 0.000 0.491 75 Q N -0.243 119.566 119.800 0.016 0.000 2.435 75 Q HA 0.211 4.552 4.340 0.000 0.000 0.207 75 Q C 1.046 177.015 176.000 -0.051 0.000 0.956 75 Q CA 0.456 56.253 55.803 -0.010 0.000 0.917 75 Q CB 0.019 28.751 28.738 -0.009 0.000 0.997 75 Q HN 0.355 nan 8.270 nan 0.000 0.497 76 A N 1.104 123.882 122.820 -0.070 0.000 2.488 76 A HA 0.016 4.336 4.320 0.000 0.000 0.249 76 A C 0.817 178.201 177.584 -0.332 0.000 1.083 76 A CA -0.040 51.865 52.037 -0.220 0.000 0.768 76 A CB 0.739 19.566 19.000 -0.288 0.000 1.017 76 A HN 0.127 nan 8.150 nan 0.000 0.496 77 E N 1.486 121.464 120.200 -0.369 0.000 2.140 77 E HA 0.119 4.469 4.350 0.000 0.000 0.191 77 E C 0.563 176.775 176.600 -0.646 0.000 0.973 77 E CA 1.302 57.461 56.400 -0.401 0.000 0.829 77 E CB 0.246 29.754 29.700 -0.320 0.000 0.781 77 E HN 0.786 nan 8.360 nan 0.000 0.466 78 S N -1.504 113.752 115.700 -0.740 0.000 2.595 78 S HA 0.747 5.218 4.470 0.000 0.000 0.281 78 S C -1.629 172.529 174.600 -0.737 0.000 1.117 78 S CA -0.727 57.081 58.200 -0.653 0.000 0.873 78 S CB 1.301 64.223 63.200 -0.462 0.000 1.108 78 S HN 0.376 nan 8.310 nan 0.000 0.477 79 Y N -0.531 119.693 120.300 -0.127 0.000 2.609 79 Y HA 0.840 5.390 4.550 0.001 0.000 0.342 79 Y C 0.504 176.329 175.900 -0.125 0.000 1.058 79 Y CA -0.867 57.171 58.100 -0.103 0.000 1.055 79 Y CB 2.094 40.502 38.460 -0.087 0.000 1.292 79 Y HN 0.932 nan 8.280 nan 0.000 0.476 80 G N 0.695 109.534 108.800 0.064 0.000 2.547 80 G HA2 0.615 4.576 3.960 0.000 0.000 0.291 80 G HA3 0.615 4.576 3.960 0.000 0.000 0.291 80 G C -2.230 172.656 174.900 -0.022 0.000 1.471 80 G CA -1.306 43.772 45.100 -0.036 0.000 0.798 80 G HN 0.705 nan 8.290 nan 0.000 0.504 81 K N -0.911 119.462 120.400 -0.045 0.000 2.551 81 K HA 0.865 5.185 4.320 0.000 0.000 0.269 81 K C -1.214 175.369 176.600 -0.029 0.000 0.949 81 K CA -0.872 55.398 56.287 -0.028 0.000 0.849 81 K CB 2.086 34.572 32.500 -0.024 0.000 1.411 81 K HN 0.541 nan 8.250 nan 0.000 0.432 82 S N -0.499 115.190 115.700 -0.018 0.000 2.596 82 S HA 0.893 5.364 4.470 0.000 0.000 0.270 82 S C -1.598 173.002 174.600 -0.000 0.000 1.155 82 S CA -0.465 57.728 58.200 -0.011 0.000 0.827 82 S CB 1.843 65.032 63.200 -0.019 0.000 1.130 82 S HN 0.939 nan 8.310 nan 0.000 0.467 86 G N 3.029 111.853 108.800 0.040 0.000 2.667 86 G HA2 0.333 4.294 3.960 0.000 0.000 0.250 86 G HA3 0.333 4.294 3.960 0.000 0.000 0.250 86 G C 0.500 175.417 174.900 0.029 0.000 1.212 86 G CA 0.397 45.515 45.100 0.030 0.000 0.874 86 G HN 0.960 nan 8.290 nan 0.000 0.561 87 E N 0.207 120.420 120.200 0.021 0.000 2.160 87 E HA -0.145 4.206 4.350 0.000 0.000 0.195 87 E C 1.469 178.078 176.600 0.016 0.000 0.991 87 E CA 1.007 57.417 56.400 0.017 0.000 0.810 87 E CB 0.068 29.776 29.700 0.014 0.000 0.742 87 E HN 0.360 nan 8.360 nan 0.000 0.466 88 N N 0.388 119.100 118.700 0.018 0.000 2.398 88 N HA 0.027 4.767 4.740 0.000 0.000 0.188 88 N C 0.413 175.942 175.510 0.031 0.000 1.122 88 N CA 0.383 53.439 53.050 0.010 0.000 0.866 88 N CB 0.522 39.011 38.487 0.003 0.000 0.970 88 N HN 0.079 nan 8.380 nan 0.000 0.462 89 G N -0.352 108.487 108.800 0.065 0.000 2.583 89 G HA2 0.450 4.410 3.960 0.000 0.000 0.280 89 G HA3 0.450 4.410 3.960 0.000 0.000 0.280 89 G C -0.281 174.584 174.900 -0.057 0.000 1.376 89 G CA -0.244 44.941 45.100 0.141 0.000 1.043 89 G HN -0.072 nan 8.290 nan 0.000 0.538 90 E N -0.989 118.996 120.200 -0.358 0.000 2.343 90 E HA 0.276 4.626 4.350 0.000 0.000 0.270 90 E C 0.725 177.142 176.600 -0.306 0.000 0.895 90 E CA -1.013 55.138 56.400 -0.415 0.000 0.767 90 E CB 2.195 31.521 29.700 -0.624 0.000 1.248 90 E HN 0.209 nan 8.360 nan 0.000 0.440 91 L N 1.610 122.746 121.223 -0.145 0.000 2.131 91 L HA -0.162 4.179 4.340 0.000 0.000 0.210 91 L C 1.579 178.426 176.870 -0.038 0.000 1.092 91 L CA 1.954 56.758 54.840 -0.059 0.000 0.759 91 L CB -0.315 41.727 42.059 -0.028 0.000 0.903 91 L HN 0.497 nan 8.230 nan 0.000 0.435 92 E N -1.422 118.731 120.200 -0.079 0.000 2.204 92 E HA -0.193 4.157 4.350 0.000 0.000 0.195 92 E C 1.974 178.649 176.600 0.125 0.000 0.990 92 E CA 1.283 57.687 56.400 0.006 0.000 0.821 92 E CB -0.276 29.427 29.700 0.004 0.000 0.750 92 E HN 0.666 nan 8.360 nan 0.000 0.477 93 H N -0.626 118.493 119.070 0.081 0.000 2.389 93 H HA -0.003 4.554 4.556 0.000 0.000 0.299 93 H C 2.009 177.385 175.328 0.081 0.000 1.081 93 H CA 0.598 56.715 56.048 0.114 0.000 1.345 93 H CB 0.059 29.901 29.762 0.134 0.000 1.393 93 H HN 0.228 nan 8.280 nan 0.000 0.520 94 A N 1.410 124.329 122.820 0.165 0.000 1.898 94 A HA -0.094 4.227 4.320 0.000 0.000 0.216 94 A C 2.591 180.231 177.584 0.093 0.000 1.181 94 A CA 1.227 53.325 52.037 0.102 0.000 0.620 94 A CB -0.942 18.096 19.000 0.063 0.000 0.819 94 A HN 0.450 nan 8.150 nan 0.000 0.442 95 A N 0.053 122.927 122.820 0.090 0.000 1.892 95 A HA 0.036 4.356 4.320 0.000 0.000 0.218 95 A C 2.526 180.184 177.584 0.124 0.000 1.188 95 A CA 2.550 54.643 52.037 0.093 0.000 0.631 95 A CB -1.122 17.926 19.000 0.079 0.000 0.822 95 A HN 1.103 nan 8.150 nan 0.000 0.447 96 A N -0.523 122.374 122.820 0.128 0.000 1.877 96 A HA -0.074 4.247 4.320 0.000 0.000 0.216 96 A C 2.189 179.852 177.584 0.132 0.000 1.186 96 A CA 1.473 53.584 52.037 0.123 0.000 0.620 96 A CB -0.609 18.474 19.000 0.138 0.000 0.822 96 A HN 0.512 nan 8.150 nan 0.000 0.443 97 I N -0.409 120.229 120.570 0.113 0.000 2.335 97 I HA -0.209 3.962 4.170 0.000 0.000 0.251 97 I C 1.668 177.830 176.117 0.075 0.000 1.129 97 I CA 1.150 62.498 61.300 0.080 0.000 1.402 97 I CB 0.015 38.049 38.000 0.058 0.000 1.069 97 I HN 0.298 nan 8.210 nan 0.000 0.424 98 L N -0.987 120.286 121.223 0.083 0.000 2.592 98 L HA -0.066 4.275 4.340 0.000 0.000 0.227 98 L C 2.122 179.029 176.870 0.062 0.000 1.127 98 L CA 0.038 54.912 54.840 0.056 0.000 0.884 98 L CB -0.571 41.513 42.059 0.041 0.000 1.065 98 L HN 0.275 nan 8.230 nan 0.000 0.457 99 H N 1.391 120.471 119.070 0.016 0.000 2.293 99 H HA -0.014 4.542 4.556 0.000 0.000 0.300 99 H C -1.190 174.139 175.328 0.002 0.000 1.082 99 H CA 0.772 56.828 56.048 0.013 0.000 1.308 99 H CB -0.908 28.868 29.762 0.023 0.000 1.375 99 H HN 0.104 nan 8.280 nan 0.000 0.495 100 P HA 0.034 nan 4.420 nan 0.000 0.268 100 P C -0.779 176.455 177.300 -0.110 0.000 1.205 100 P CA 0.327 63.386 63.100 -0.070 0.000 0.771 100 P CB 0.910 32.625 31.700 0.024 0.000 0.858 101 K N 1.854 122.180 120.400 -0.124 0.000 2.355 101 K HA 0.185 4.505 4.320 0.000 0.000 0.270 101 K C 0.885 177.428 176.600 -0.095 0.000 1.003 101 K CA -0.532 55.686 56.287 -0.115 0.000 0.957 101 K CB 0.208 32.641 32.500 -0.112 0.000 0.939 101 K HN 0.382 nan 8.250 nan 0.000 0.482 117 V N 3.500 123.380 119.914 -0.056 0.000 2.470 117 V HA 0.473 4.593 4.120 0.000 0.000 0.276 117 V C -1.489 174.518 176.094 -0.146 0.000 1.040 117 V CA -0.990 61.260 62.300 -0.083 0.000 1.008 117 V CB 1.136 32.907 31.823 -0.086 0.000 0.990 117 V HN 0.930 nan 8.190 nan 0.000 0.477 118 P HA 0.278 nan 4.420 nan 0.000 0.271 118 P C -0.630 176.550 177.300 -0.200 0.000 1.218 118 P CA -0.114 62.762 63.100 -0.373 0.000 0.780 118 P CB 1.100 32.226 31.700 -0.957 0.000 0.901 119 S N 0.265 115.895 115.700 -0.115 0.000 2.595 119 S HA 0.758 5.229 4.470 0.000 0.000 0.281 119 S C -0.653 173.934 174.600 -0.021 0.000 1.117 119 S CA -0.671 57.494 58.200 -0.059 0.000 0.873 119 S CB 1.551 64.730 63.200 -0.036 0.000 1.108 119 S HN 0.633 nan 8.310 nan 0.000 0.477 120 S N 0.374 116.069 115.700 -0.008 0.000 2.569 120 S HA 0.807 5.277 4.470 0.000 0.000 0.280 120 S C -1.389 173.219 174.600 0.013 0.000 1.111 120 S CA -1.025 57.182 58.200 0.012 0.000 0.887 120 S CB 1.503 64.713 63.200 0.017 0.000 1.095 120 S HN 1.085 nan 8.310 nan 0.000 0.476 121 K N 1.213 121.625 120.400 0.020 0.000 2.422 121 K HA 0.776 5.096 4.320 0.000 0.000 0.251 121 K C -1.230 175.381 176.600 0.018 0.000 0.933 121 K CA -1.046 55.254 56.287 0.022 0.000 0.798 121 K CB 1.705 34.223 32.500 0.029 0.000 1.238 121 K HN 0.463 nan 8.250 nan 0.000 0.428 125 S N -1.079 114.628 115.700 0.013 0.000 2.697 125 S HA 0.852 5.323 4.470 0.000 0.000 0.289 125 S C -3.329 171.280 174.600 0.014 0.000 1.149 125 S CA -1.473 56.735 58.200 0.013 0.000 0.850 125 S CB 2.013 65.220 63.200 0.012 0.000 1.151 125 S HN 0.457 nan 8.310 nan 0.000 0.491 126 P HA 0.293 nan 4.420 nan 0.000 0.262 126 P C 1.008 178.319 177.300 0.019 0.000 1.182 126 P CA 1.719 64.830 63.100 0.018 0.000 0.761 126 P CB 0.070 31.779 31.700 0.016 0.000 0.795 127 G N 1.801 110.615 108.800 0.023 0.000 2.195 127 G HA2 -0.251 3.709 3.960 0.000 0.000 0.246 127 G HA3 -0.251 3.709 3.960 0.000 0.000 0.246 127 G C 0.164 175.075 174.900 0.019 0.000 0.984 127 G CA -0.356 44.759 45.100 0.025 0.000 0.633 127 G HN 0.562 nan 8.290 nan 0.000 0.525 128 Q N 0.180 119.989 119.800 0.013 0.000 2.327 128 Q HA 0.491 4.832 4.340 0.000 0.000 0.254 128 Q C 0.440 176.440 176.000 -0.000 0.000 0.952 128 Q CA -0.362 55.445 55.803 0.007 0.000 0.884 128 Q CB 1.879 30.620 28.738 0.007 0.000 1.224 128 Q HN 0.188 nan 8.270 nan 0.000 0.422 129 V N 3.534 123.444 119.914 -0.007 0.000 2.555 129 V HA 0.072 4.193 4.120 0.000 0.000 0.286 129 V C -0.257 175.821 176.094 -0.027 0.000 1.044 129 V CA -0.202 62.084 62.300 -0.023 0.000 1.026 129 V CB 0.751 32.562 31.823 -0.022 0.000 0.981 129 V HN 0.491 nan 8.190 nan 0.000 0.480 130 L N 4.824 126.019 121.223 -0.047 0.000 2.313 130 L HA 0.568 4.908 4.340 0.000 0.000 0.283 130 L C -0.314 176.522 176.870 -0.057 0.000 1.013 130 L CA 0.071 54.886 54.840 -0.043 0.000 0.816 130 L CB 1.561 43.593 42.059 -0.044 0.000 1.236 130 L HN 0.575 nan 8.230 nan 0.000 0.419 131 D N 3.895 124.275 120.400 -0.035 0.000 2.313 131 D HA 0.248 4.888 4.640 0.000 0.000 0.239 131 D C -0.909 175.374 176.300 -0.030 0.000 1.142 131 D CA -0.049 53.933 54.000 -0.031 0.000 0.847 131 D CB 1.515 42.311 40.800 -0.007 0.000 1.082 131 D HN 0.334 nan 8.370 nan 0.000 0.480 132 V N 6.818 126.705 119.914 -0.046 0.000 2.364 132 V HA 0.268 4.388 4.120 0.000 0.000 0.272 132 V C -1.858 174.216 176.094 -0.033 0.000 1.036 132 V CA -1.484 60.789 62.300 -0.044 0.000 0.880 132 V CB 1.120 32.907 31.823 -0.060 0.000 0.991 132 V HN 0.453 nan 8.190 nan 0.000 0.460 133 P HA 0.299 nan 4.420 nan 0.000 0.272 133 P C -0.914 176.326 177.300 -0.101 0.000 1.223 133 P CA -0.226 62.844 63.100 -0.051 0.000 0.784 133 P CB 1.165 32.796 31.700 -0.114 0.000 0.923 134 L N 1.560 122.743 121.223 -0.067 0.000 2.415 134 L HA 0.510 4.850 4.340 0.000 0.000 0.268 134 L C 0.575 177.427 176.870 -0.029 0.000 0.984 134 L CA -0.471 54.334 54.840 -0.058 0.000 0.853 134 L CB 1.873 43.934 42.059 0.004 0.000 1.215 134 L HN 0.438 nan 8.230 nan 0.000 0.419 135 G N 0.471 109.181 108.800 -0.150 0.000 2.343 135 G HA2 0.489 4.449 3.960 0.000 0.000 0.319 135 G HA3 0.489 4.449 3.960 0.000 0.000 0.319 135 G C -0.748 174.209 174.900 0.094 0.000 1.126 135 G CA -0.262 44.823 45.100 -0.025 0.000 0.889 135 G HN 0.494 nan 8.290 nan 0.000 0.457 147 D N 0.104 120.652 120.400 0.247 0.000 2.414 147 D HA 0.671 5.312 4.640 0.000 0.000 0.259 147 D C 0.170 176.544 176.300 0.123 0.000 1.269 147 D CA 0.708 54.792 54.000 0.141 0.000 1.028 147 D CB 1.380 42.256 40.800 0.127 0.000 1.093 147 D HN 0.910 nan 8.370 nan 0.000 0.545 148 G N -1.128 107.713 108.800 0.068 0.000 2.506 148 G HA2 0.475 4.436 3.960 0.000 0.000 0.292 148 G HA3 0.475 4.436 3.960 0.000 0.000 0.292 148 G C -1.757 173.146 174.900 0.005 0.000 1.425 148 G CA -0.610 44.510 45.100 0.034 0.000 0.788 148 G HN 0.581 nan 8.290 nan 0.000 0.490 149 I N -0.330 120.226 120.570 -0.023 0.000 2.619 149 I HA 0.538 4.708 4.170 0.000 0.000 0.292 149 I C -0.715 175.349 176.117 -0.087 0.000 1.100 149 I CA -0.767 60.503 61.300 -0.050 0.000 1.043 149 I CB 2.163 40.130 38.000 -0.055 0.000 1.239 149 I HN 0.570 nan 8.210 nan 0.000 0.420 150 E N 6.188 126.328 120.200 -0.100 0.000 2.249 150 E HA 0.510 4.860 4.350 0.000 0.000 0.280 150 E C -1.075 175.376 176.600 -0.249 0.000 1.016 150 E CA -0.628 55.696 56.400 -0.127 0.000 0.830 150 E CB 2.211 31.864 29.700 -0.077 0.000 1.081 150 E HN 0.448 nan 8.360 nan 0.000 0.395 151 V N 0.386 120.127 119.914 -0.288 0.000 2.876 151 V HA 0.826 4.947 4.120 0.000 0.000 0.312 151 V C -0.759 175.191 176.094 -0.241 0.000 1.085 151 V CA -1.032 60.969 62.300 -0.500 0.000 0.945 151 V CB 1.900 33.336 31.823 -0.645 0.000 1.017 151 V HN 0.870 nan 8.190 nan 0.000 0.428 152 R N 3.018 123.426 120.500 -0.154 0.000 2.710 152 R HA 0.863 5.203 4.340 0.000 0.000 0.270 152 R C -2.195 174.187 176.300 0.137 0.000 1.021 152 R CA -1.017 55.088 56.100 0.007 0.000 0.889 152 R CB 2.070 32.380 30.300 0.016 0.000 1.243 152 R HN 0.726 nan 8.270 nan 0.000 0.464 153 L N 2.312 123.600 121.223 0.109 0.000 2.410 153 L HA 0.357 4.697 4.340 0.000 0.000 0.270 153 L C 0.941 177.852 176.870 0.069 0.000 0.983 153 L CA -1.103 53.809 54.840 0.120 0.000 0.822 153 L CB 2.203 44.330 42.059 0.114 0.000 1.285 153 L HN 0.956 nan 8.230 nan 0.000 0.409 154 N N 1.525 120.260 118.700 0.059 0.000 2.192 154 N HA -0.213 4.527 4.740 0.000 0.000 0.188 154 N C 0.458 175.986 175.510 0.030 0.000 1.013 154 N CA 1.871 54.944 53.050 0.039 0.000 0.863 154 N CB -0.061 38.445 38.487 0.031 0.000 0.990 154 N HN 0.778 nan 8.380 nan 0.000 0.430 155 D N -1.005 119.413 120.400 0.030 0.000 2.538 155 D HA 0.433 5.074 4.640 0.000 0.000 0.231 155 D C -0.251 176.062 176.300 0.022 0.000 1.229 155 D CA -0.550 53.463 54.000 0.022 0.000 0.828 155 D CB 0.211 41.021 40.800 0.017 0.000 1.035 155 D HN 0.403 nan 8.370 nan 0.000 0.495 156 A N 0.900 123.737 122.820 0.028 0.000 2.572 156 A HA 0.673 4.993 4.320 0.000 0.000 0.295 156 A C -3.063 174.537 177.584 0.026 0.000 1.072 156 A CA -1.436 50.617 52.037 0.027 0.000 0.691 156 A CB 1.992 21.011 19.000 0.032 0.000 1.291 156 A HN -0.038 nan 8.150 nan 0.000 0.404 157 P HA 0.346 nan 4.420 nan 0.000 0.286 157 P C -0.512 176.798 177.300 0.016 0.000 1.269 157 P CA -0.185 62.926 63.100 0.019 0.000 0.787 157 P CB 0.851 32.563 31.700 0.020 0.000 0.920 158 R N 1.921 122.429 120.500 0.013 0.000 2.801 158 R HA 0.254 4.595 4.340 0.000 0.000 0.273 158 R C 1.830 178.137 176.300 0.011 0.000 1.080 158 R CA -0.098 56.008 56.100 0.010 0.000 1.197 158 R CB -0.033 30.271 30.300 0.006 0.000 1.109 158 R HN 0.471 nan 8.270 nan 0.000 0.535 159 A N 1.779 124.606 122.820 0.010 0.000 1.986 159 A HA -0.213 4.107 4.320 0.000 0.000 0.220 159 A C 1.302 178.894 177.584 0.015 0.000 1.171 159 A CA 2.019 54.064 52.037 0.012 0.000 0.640 159 A CB -0.582 18.424 19.000 0.009 0.000 0.811 159 A HN 0.842 nan 8.150 nan 0.000 0.451 160 N N -0.063 118.642 118.700 0.007 0.000 2.295 160 N HA 0.099 4.839 4.740 0.000 0.000 0.221 160 N C -0.246 175.261 175.510 -0.004 0.000 1.129 160 N CA 0.019 53.070 53.050 0.002 0.000 0.836 160 N CB -0.022 38.460 38.487 -0.009 0.000 1.040 160 N HN 0.610 nan 8.380 nan 0.000 0.494 161 E N -0.163 120.040 120.200 0.005 0.000 2.355 161 E HA 0.597 4.948 4.350 0.000 0.000 0.261 161 E C -0.354 176.255 176.600 0.015 0.000 0.943 161 E CA -0.864 55.537 56.400 0.001 0.000 0.806 161 E CB 2.216 31.918 29.700 0.002 0.000 1.286 161 E HN 0.012 nan 8.360 nan 0.000 0.424 165 A N 3.135 125.960 122.820 0.008 0.000 2.414 165 A HA 0.998 5.318 4.320 0.000 0.000 0.306 165 A C -1.325 176.260 177.584 0.003 0.000 1.054 165 A CA -0.740 51.300 52.037 0.004 0.000 0.724 165 A CB 2.170 21.154 19.000 -0.026 0.000 1.267 165 A HN 1.081 nan 8.150 nan 0.000 0.418 166 V N 1.036 120.958 119.914 0.014 0.000 2.588 166 V HA 0.792 4.912 4.120 0.000 0.000 0.304 166 V C 0.244 176.353 176.094 0.024 0.000 1.042 166 V CA -0.134 62.177 62.300 0.018 0.000 0.877 166 V CB 1.558 33.397 31.823 0.026 0.000 0.996 166 V HN 1.416 nan 8.190 nan 0.000 0.425 167 A N 4.197 127.029 122.820 0.020 0.000 2.413 167 A HA 0.997 5.317 4.320 0.000 0.000 0.307 167 A C -1.199 176.394 177.584 0.015 0.000 1.087 167 A CA -0.625 51.417 52.037 0.009 0.000 0.750 167 A CB 2.080 21.068 19.000 -0.020 0.000 1.296 167 A HN 0.749 nan 8.150 nan 0.000 0.423 168 V N 0.674 120.576 119.914 -0.020 0.000 2.971 168 V HA 0.732 4.852 4.120 0.000 0.000 0.309 168 V C 0.001 176.023 176.094 -0.121 0.000 1.130 168 V CA -0.201 62.041 62.300 -0.097 0.000 0.964 168 V CB 2.277 34.074 31.823 -0.044 0.000 1.029 168 V HN 1.250 nan 8.190 nan 0.000 0.427 169 T N -0.784 113.648 114.554 -0.204 0.000 2.912 169 T HA 0.793 5.143 4.350 0.000 0.000 0.288 169 T C -1.265 173.335 174.700 -0.165 0.000 1.030 169 T CA -0.629 61.381 62.100 -0.149 0.000 1.020 169 T CB 2.145 70.932 68.868 -0.135 0.000 1.056 169 T HN 0.703 nan 8.240 nan 0.000 0.480 170 D N 0.336 120.679 120.400 -0.096 0.000 2.863 170 D HA 0.592 5.232 4.640 0.000 0.000 0.245 170 D C -0.348 175.927 176.300 -0.041 0.000 1.211 170 D CA 0.419 54.372 54.000 -0.077 0.000 0.888 170 D CB 1.633 42.402 40.800 -0.052 0.000 1.483 170 D HN 0.928 nan 8.370 nan 0.000 0.533 171 S N 0.000 115.680 115.700 -0.034 0.000 2.498 171 S HA 0.000 4.470 4.470 0.000 0.000 0.327 171 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 171 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 171 S HN 0.000 nan 8.310 nan 0.000 0.517