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 1ksj_1_B DATA FIRST_RESID 2 DATA SEQUENCE SAKDERAREI LRGFKLNWXN LRDAETGKIL WQGTEDLSVP GVEHEARVPK DATA SEQUENCE KILKCKAVSR ELNFSSTEQX EKFRLEQKVY FKGQXLEEWF FEFGFVIPNS DATA SEQUENCE TNTWQSLIEX XXXXXXXPAS VLTGNVIIET KFFDDDLLVS TSRVRLFYV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.605 174.600 0.008 0.000 1.055 2 S CA 0.000 58.205 58.200 0.008 0.000 1.107 2 S CB 0.000 63.206 63.200 0.009 0.000 0.593 3 A N 2.176 125.001 122.820 0.009 0.000 2.015 3 A HA 0.070 4.391 4.320 0.001 0.000 0.219 3 A C 1.943 179.533 177.584 0.010 0.000 1.163 3 A CA 1.644 53.686 52.037 0.009 0.000 0.646 3 A CB -0.638 18.367 19.000 0.009 0.000 0.806 3 A HN 0.883 nan 8.150 nan 0.000 0.448 4 K N -0.340 120.067 120.400 0.011 0.000 2.057 4 K HA -0.175 4.146 4.320 0.001 0.000 0.206 4 K C 1.316 177.924 176.600 0.012 0.000 1.050 4 K CA 1.609 57.904 56.287 0.013 0.000 0.935 4 K CB -0.147 32.362 32.500 0.015 0.000 0.715 4 K HN 0.329 nan 8.250 nan 0.000 0.439 5 D N 0.743 121.150 120.400 0.011 0.000 2.097 5 D HA -0.145 4.496 4.640 0.001 0.000 0.195 5 D C 1.691 177.996 176.300 0.009 0.000 0.989 5 D CA 1.320 55.326 54.000 0.010 0.000 0.827 5 D CB -0.044 40.762 40.800 0.010 0.000 0.966 5 D HN 0.307 nan 8.370 nan 0.000 0.456 6 E N -0.011 120.194 120.200 0.008 0.000 2.077 6 E HA -0.156 4.195 4.350 0.001 0.000 0.193 6 E C 2.143 178.746 176.600 0.005 0.000 0.989 6 E CA 0.617 57.020 56.400 0.006 0.000 0.800 6 E CB 0.140 29.843 29.700 0.005 0.000 0.746 6 E HN -0.002 nan 8.360 nan 0.000 0.452 7 R N 0.668 121.172 120.500 0.006 0.000 2.070 7 R HA -0.020 4.321 4.340 0.001 0.000 0.233 7 R C 2.070 178.372 176.300 0.003 0.000 1.137 7 R CA 1.442 57.545 56.100 0.004 0.000 0.945 7 R CB -0.626 29.678 30.300 0.008 0.000 0.845 7 R HN 0.185 nan 8.270 nan 0.000 0.430 8 A N 0.994 123.818 122.820 0.007 0.000 2.225 8 A HA -0.122 4.199 4.320 0.001 0.000 0.215 8 A C 2.115 179.702 177.584 0.004 0.000 1.164 8 A CA 0.987 53.028 52.037 0.007 0.000 0.710 8 A CB -0.421 18.587 19.000 0.012 0.000 0.780 8 A HN 0.221 nan 8.150 nan 0.000 0.473 9 R N 0.148 120.651 120.500 0.004 0.000 2.195 9 R HA -0.016 4.325 4.340 0.001 0.000 0.197 9 R C 1.521 177.822 176.300 0.003 0.000 0.990 9 R CA 1.152 57.255 56.100 0.004 0.000 1.048 9 R CB -0.060 30.243 30.300 0.005 0.000 0.997 9 R HN 0.755 nan 8.270 nan 0.000 0.502 10 E N -0.018 120.182 120.200 -0.001 0.000 2.371 10 E HA -0.054 4.297 4.350 0.001 0.000 0.194 10 E C 1.933 178.528 176.600 -0.008 0.000 1.012 10 E CA 0.449 56.846 56.400 -0.004 0.000 0.860 10 E CB -0.073 29.623 29.700 -0.007 0.000 0.811 10 E HN 0.310 nan 8.360 nan 0.000 0.502 11 I N 0.662 121.226 120.570 -0.011 0.000 2.286 11 I HA -0.219 3.952 4.170 0.001 0.000 0.245 11 I C 2.042 178.157 176.117 -0.003 0.000 1.104 11 I CA 0.638 61.925 61.300 -0.022 0.000 1.397 11 I CB -0.019 37.962 38.000 -0.030 0.000 1.072 11 I HN 0.083 nan 8.210 nan 0.000 0.417 12 L N 0.410 121.635 121.223 0.004 0.000 2.027 12 L HA -0.165 4.176 4.340 0.001 0.000 0.206 12 L C 2.603 179.502 176.870 0.049 0.000 1.074 12 L CA 1.691 56.545 54.840 0.024 0.000 0.745 12 L CB -0.821 41.247 42.059 0.014 0.000 0.898 12 L HN 0.124 nan 8.230 nan 0.000 0.433 13 R N -0.512 120.003 120.500 0.025 0.000 2.105 13 R HA -0.152 4.189 4.340 0.001 0.000 0.239 13 R C 1.929 178.236 176.300 0.012 0.000 1.135 13 R CA 1.489 57.599 56.100 0.017 0.000 0.967 13 R CB -0.517 29.787 30.300 0.006 0.000 0.861 13 R HN 0.457 nan 8.270 nan 0.000 0.442 14 G N -0.494 108.314 108.800 0.012 0.000 2.813 14 G HA2 -0.094 3.866 3.960 0.001 0.000 0.209 14 G HA3 -0.094 3.866 3.960 0.001 0.000 0.209 14 G C 0.080 174.978 174.900 -0.004 0.000 1.150 14 G CA -0.442 44.652 45.100 -0.009 0.000 0.785 14 G HN 0.248 nan 8.290 nan 0.000 0.535 15 F N 1.267 121.143 119.950 -0.123 0.000 2.404 15 F HA 0.644 5.171 4.527 0.001 0.000 0.345 15 F C 0.009 175.725 175.800 -0.139 0.000 1.110 15 F CA -1.340 56.562 58.000 -0.163 0.000 1.130 15 F CB 1.399 40.268 39.000 -0.217 0.000 1.129 15 F HN -0.078 nan 8.300 nan 0.000 0.500 16 K N 6.848 126.647 120.400 -1.002 0.000 2.565 16 K HA 0.462 4.783 4.320 0.001 0.000 0.249 16 K C -2.213 173.875 176.600 -0.853 0.000 0.958 16 K CA -0.895 54.953 56.287 -0.731 0.000 0.806 16 K CB 1.465 33.760 32.500 -0.341 0.000 1.194 16 K HN 0.651 nan 8.250 nan 0.000 0.434 17 L N 5.564 126.426 121.223 -0.600 0.000 2.342 17 L HA 0.318 4.659 4.340 0.001 0.000 0.285 17 L C 0.159 176.908 176.870 -0.202 0.000 1.095 17 L CA 0.413 55.061 54.840 -0.319 0.000 0.843 17 L CB -0.038 41.989 42.059 -0.052 0.000 1.201 17 L HN 0.817 nan 8.230 nan 0.000 0.445 18 N N 5.505 124.056 118.700 -0.250 0.000 2.173 18 N HA -0.008 4.732 4.740 0.001 0.000 0.184 18 N C -0.139 175.380 175.510 0.014 0.000 1.025 18 N CA 1.403 54.350 53.050 -0.171 0.000 0.852 18 N CB 0.078 38.411 38.487 -0.258 0.000 0.998 18 N HN 0.763 nan 8.380 nan 0.000 0.427 22 L N 0.403 121.777 121.223 0.252 0.000 2.381 22 L HA 0.641 4.981 4.340 0.001 0.000 0.274 22 L C -0.064 176.873 176.870 0.112 0.000 0.988 22 L CA -0.612 54.351 54.840 0.205 0.000 0.824 22 L CB 1.860 44.087 42.059 0.280 0.000 1.263 22 L HN 0.525 nan 8.230 nan 0.000 0.410 23 R N 0.855 121.389 120.500 0.056 0.000 2.832 23 R HA 0.334 4.675 4.340 0.001 0.000 0.271 23 R C -1.115 175.200 176.300 0.026 0.000 0.996 23 R CA -1.016 55.100 56.100 0.027 0.000 0.977 23 R CB 1.958 32.255 30.300 -0.005 0.000 1.168 23 R HN 0.418 nan 8.270 nan 0.000 0.482 24 D N 1.250 121.663 120.400 0.022 0.000 2.365 24 D HA 0.131 4.771 4.640 0.001 0.000 0.237 24 D C 0.606 176.909 176.300 0.005 0.000 1.190 24 D CA 0.014 54.026 54.000 0.020 0.000 0.867 24 D CB 1.603 42.416 40.800 0.022 0.000 1.050 24 D HN 0.630 nan 8.370 nan 0.000 0.491 25 A N 4.355 127.175 122.820 -0.000 0.000 2.019 25 A HA -0.168 4.152 4.320 0.001 0.000 0.219 25 A C 1.808 179.388 177.584 -0.007 0.000 1.164 25 A CA 1.181 53.211 52.037 -0.012 0.000 0.644 25 A CB -0.216 18.772 19.000 -0.021 0.000 0.805 25 A HN 0.700 nan 8.150 nan 0.000 0.449 26 E N -0.658 119.542 120.200 0.001 0.000 2.072 26 E HA -0.133 4.218 4.350 0.001 0.000 0.191 26 E C 2.145 178.745 176.600 0.000 0.000 0.985 26 E CA 1.663 58.065 56.400 0.002 0.000 0.801 26 E CB -0.246 29.457 29.700 0.006 0.000 0.750 26 E HN 0.824 nan 8.360 nan 0.000 0.452 27 T N -3.562 110.992 114.554 0.001 0.000 3.039 27 T HA 0.255 4.606 4.350 0.001 0.000 0.250 27 T C 1.627 176.323 174.700 -0.006 0.000 1.052 27 T CA 0.524 62.623 62.100 -0.001 0.000 1.125 27 T CB 0.654 69.523 68.868 0.002 0.000 0.908 27 T HN 0.284 nan 8.240 nan 0.000 0.473 28 G N 1.238 110.033 108.800 -0.009 0.000 2.141 28 G HA2 -0.173 3.788 3.960 0.001 0.000 0.242 28 G HA3 -0.173 3.788 3.960 0.001 0.000 0.242 28 G C -0.237 174.653 174.900 -0.018 0.000 0.982 28 G CA -0.077 45.014 45.100 -0.015 0.000 0.662 28 G HN 0.652 nan 8.290 nan 0.000 0.527 29 K N 0.234 120.628 120.400 -0.011 0.000 2.172 29 K HA 0.699 5.019 4.320 0.001 0.000 0.276 29 K C 0.742 177.336 176.600 -0.010 0.000 1.013 29 K CA -0.953 55.326 56.287 -0.013 0.000 0.913 29 K CB 0.982 33.479 32.500 -0.005 0.000 1.055 29 K HN 0.273 nan 8.250 nan 0.000 0.461 30 I N 3.709 124.263 120.570 -0.027 0.000 2.588 30 I HA -0.048 4.122 4.170 0.001 0.000 0.283 30 I C 1.143 177.268 176.117 0.014 0.000 1.119 30 I CA 0.199 61.485 61.300 -0.025 0.000 1.419 30 I CB 0.480 38.429 38.000 -0.085 0.000 1.394 30 I HN 0.420 nan 8.210 nan 0.000 0.562 31 L N 5.082 126.345 121.223 0.066 0.000 2.357 31 L HA 0.154 4.495 4.340 0.001 0.000 0.211 31 L C -0.348 176.650 176.870 0.213 0.000 1.075 31 L CA 0.231 55.142 54.840 0.117 0.000 0.830 31 L CB 0.273 42.410 42.059 0.129 0.000 0.996 31 L HN 0.693 nan 8.230 nan 0.000 0.467 32 W N 0.462 121.747 121.300 -0.024 0.000 4.020 32 W HA 0.309 4.970 4.660 0.001 0.000 0.293 32 W C -1.172 175.326 176.519 -0.034 0.000 1.236 32 W CA -0.609 56.720 57.345 -0.026 0.000 1.265 32 W CB 0.682 30.135 29.460 -0.012 0.000 1.248 32 W HN -0.198 nan 8.180 nan 0.000 0.501 33 Q N 3.743 122.971 119.800 -0.952 0.000 2.342 33 Q HA 0.719 5.060 4.340 0.001 0.000 0.267 33 Q C -0.116 174.934 176.000 -1.583 0.000 1.038 33 Q CA -0.748 54.408 55.803 -1.079 0.000 0.832 33 Q CB 2.013 30.340 28.738 -0.686 0.000 1.323 33 Q HN 0.733 nan 8.270 nan 0.000 0.448 34 G N 1.916 109.917 108.800 -1.332 0.000 2.319 34 G HA2 0.275 4.235 3.960 0.001 0.000 0.308 34 G HA3 0.275 4.235 3.960 0.001 0.000 0.308 34 G C 0.641 175.402 174.900 -0.232 0.000 1.117 34 G CA -0.019 44.635 45.100 -0.744 0.000 0.903 34 G HN 0.850 nan 8.290 nan 0.000 0.436 35 T N 1.908 116.378 114.554 -0.140 0.000 2.399 35 T HA -0.202 4.149 4.350 0.001 0.000 0.242 35 T C 0.533 175.252 174.700 0.031 0.000 1.348 35 T CA 1.845 63.914 62.100 -0.050 0.000 1.200 35 T CB -0.489 68.373 68.868 -0.011 0.000 0.862 35 T HN 0.774 nan 8.240 nan 0.000 0.404 36 E N 0.332 120.566 120.200 0.057 0.000 2.531 36 E HA 0.253 4.604 4.350 0.001 0.000 0.323 36 E C -1.854 174.784 176.600 0.063 0.000 0.908 36 E CA -0.687 55.761 56.400 0.080 0.000 0.792 36 E CB 0.461 30.247 29.700 0.142 0.000 1.360 36 E HN 0.073 nan 8.360 nan 0.000 0.394 37 D N 3.871 124.309 120.400 0.064 0.000 5.359 37 D HA -0.157 4.484 4.640 0.001 0.000 0.228 37 D C 0.793 177.035 176.300 -0.097 0.000 1.123 37 D CA 0.705 54.727 54.000 0.036 0.000 1.587 37 D CB -0.100 40.758 40.800 0.096 0.000 1.380 37 D HN 0.504 nan 8.370 nan 0.000 0.736 38 L N 0.360 121.442 121.223 -0.236 0.000 2.447 38 L HA -0.199 4.142 4.340 0.001 0.000 0.225 38 L C 2.444 179.045 176.870 -0.449 0.000 1.148 38 L CA 0.950 55.428 54.840 -0.604 0.000 0.808 38 L CB -0.468 41.477 42.059 -0.190 0.000 0.928 38 L HN 0.163 nan 8.230 nan 0.000 0.448 39 S N -2.091 113.521 115.700 -0.147 0.000 2.456 39 S HA 0.074 4.545 4.470 0.001 0.000 0.224 39 S C 0.961 175.629 174.600 0.113 0.000 1.035 39 S CA -0.264 57.939 58.200 0.006 0.000 0.940 39 S CB -0.438 62.751 63.200 -0.018 0.000 0.799 39 S HN 0.082 nan 8.310 nan 0.000 0.508 40 V N 4.826 124.827 119.914 0.145 0.000 3.083 40 V HA 0.183 4.303 4.120 0.001 0.000 0.303 40 V C -2.189 174.046 176.094 0.234 0.000 1.151 40 V CA -0.889 61.521 62.300 0.184 0.000 1.275 40 V CB 0.737 32.676 31.823 0.194 0.000 0.950 40 V HN 0.381 nan 8.190 nan 0.000 0.506 41 P HA 0.513 nan 4.420 nan 0.000 0.288 41 P C 0.098 177.416 177.300 0.031 0.000 1.300 41 P CA 0.335 63.484 63.100 0.082 0.000 0.910 41 P CB 1.973 33.711 31.700 0.063 0.000 1.256 42 G N -1.292 107.509 108.800 0.001 0.000 2.159 42 G HA2 -0.153 3.808 3.960 0.001 0.000 0.256 42 G HA3 -0.153 3.808 3.960 0.001 0.000 0.256 42 G C -0.363 174.506 174.900 -0.051 0.000 0.977 42 G CA 0.091 45.182 45.100 -0.015 0.000 0.652 42 G HN 0.580 nan 8.290 nan 0.000 0.531 43 V N 0.183 120.026 119.914 -0.119 0.000 2.577 43 V HA 0.586 4.707 4.120 0.001 0.000 0.303 43 V C -0.362 175.488 176.094 -0.407 0.000 1.042 43 V CA -0.822 61.342 62.300 -0.227 0.000 0.872 43 V CB 1.947 33.627 31.823 -0.238 0.000 0.998 43 V HN 0.338 nan 8.190 nan 0.000 0.423 44 E N 4.873 124.932 120.200 -0.235 0.000 1.996 44 E HA 0.240 4.590 4.350 0.001 0.000 0.280 44 E C -0.071 176.451 176.600 -0.130 0.000 1.092 44 E CA -0.164 56.141 56.400 -0.159 0.000 0.862 44 E CB 0.022 29.709 29.700 -0.021 0.000 1.066 44 E HN 0.608 nan 8.360 nan 0.000 0.396 45 H N 3.353 122.489 119.070 0.111 0.000 2.897 45 H HA 0.132 4.689 4.556 0.001 0.000 0.347 45 H C 0.318 175.739 175.328 0.154 0.000 1.068 45 H CA 0.478 56.608 56.048 0.136 0.000 1.426 45 H CB 0.605 30.459 29.762 0.154 0.000 1.410 45 H HN 0.660 nan 8.280 nan 0.000 0.597 46 E N 0.675 121.043 120.200 0.281 0.000 2.383 46 E HA 0.709 5.060 4.350 0.001 0.000 0.275 46 E C -1.761 174.919 176.600 0.133 0.000 0.918 46 E CA -1.422 55.111 56.400 0.221 0.000 0.764 46 E CB 2.093 31.907 29.700 0.191 0.000 1.252 46 E HN 0.545 nan 8.360 nan 0.000 0.449 47 A N 2.870 125.625 122.820 -0.108 0.000 2.335 47 A HA 0.512 4.832 4.320 0.001 0.000 0.304 47 A C -0.685 176.612 177.584 -0.479 0.000 1.118 47 A CA -0.919 50.692 52.037 -0.710 0.000 0.757 47 A CB 1.033 19.071 19.000 -1.604 0.000 1.188 47 A HN 0.499 nan 8.150 nan 0.000 0.460 48 R N 2.500 122.791 120.500 -0.348 0.000 2.391 48 R HA 0.289 4.630 4.340 0.001 0.000 0.310 48 R C -0.614 175.571 176.300 -0.192 0.000 1.174 48 R CA -0.161 55.848 56.100 -0.153 0.000 1.118 48 R CB 0.969 31.261 30.300 -0.013 0.000 1.134 48 R HN 0.491 nan 8.270 nan 0.000 0.524 49 V N 4.325 124.054 119.914 -0.309 0.000 2.617 49 V HA 0.426 4.547 4.120 0.001 0.000 0.298 49 V C -2.202 173.874 176.094 -0.029 0.000 1.048 49 V CA -2.685 59.502 62.300 -0.188 0.000 0.964 49 V CB 2.092 33.716 31.823 -0.332 0.000 1.004 49 V HN 0.454 nan 8.190 nan 0.000 0.466 50 P HA 0.293 nan 4.420 nan 0.000 0.276 50 P C -0.045 177.348 177.300 0.155 0.000 1.230 50 P CA -0.201 62.958 63.100 0.098 0.000 0.776 50 P CB 0.460 32.215 31.700 0.091 0.000 0.888 51 K N 1.852 122.356 120.400 0.174 0.000 2.286 51 K HA -0.218 4.102 4.320 0.001 0.000 0.203 51 K C 1.417 178.094 176.600 0.128 0.000 1.045 51 K CA 1.575 57.981 56.287 0.198 0.000 0.935 51 K CB -0.249 32.325 32.500 0.123 0.000 0.737 51 K HN 0.328 nan 8.250 nan 0.000 0.460 52 K N 0.788 121.247 120.400 0.098 0.000 2.127 52 K HA -0.181 4.140 4.320 0.001 0.000 0.208 52 K C 1.686 178.333 176.600 0.079 0.000 1.047 52 K CA 0.974 57.303 56.287 0.069 0.000 0.927 52 K CB -0.385 32.152 32.500 0.060 0.000 0.716 52 K HN 0.019 nan 8.250 nan 0.000 0.450 53 I N 0.899 121.544 120.570 0.124 0.000 2.479 53 I HA -0.219 3.952 4.170 0.001 0.000 0.258 53 I C 1.356 177.540 176.117 0.111 0.000 1.165 53 I CA 1.238 62.622 61.300 0.140 0.000 1.422 53 I CB -0.319 37.809 38.000 0.213 0.000 1.087 53 I HN 0.168 nan 8.210 nan 0.000 0.441 54 L N -1.121 120.142 121.223 0.066 0.000 2.599 54 L HA -0.074 4.266 4.340 0.001 0.000 0.230 54 L C 1.945 178.804 176.870 -0.018 0.000 1.141 54 L CA 0.443 55.265 54.840 -0.030 0.000 0.877 54 L CB -0.303 41.661 42.059 -0.159 0.000 1.009 54 L HN 0.131 nan 8.230 nan 0.000 0.447 55 K N -1.045 119.361 120.400 0.010 0.000 2.348 55 K HA 0.113 4.434 4.320 0.001 0.000 0.194 55 K C 0.778 177.386 176.600 0.014 0.000 1.052 55 K CA -0.064 56.227 56.287 0.007 0.000 1.004 55 K CB 0.404 32.910 32.500 0.010 0.000 0.873 55 K HN 0.251 nan 8.250 nan 0.000 0.523 56 C N 1.791 121.107 119.300 0.026 0.000 2.580 56 C HA 0.183 4.643 4.460 0.001 0.000 0.371 56 C C 1.291 176.296 174.990 0.025 0.000 1.308 56 C CA -0.695 58.339 59.018 0.026 0.000 2.428 56 C CB 0.702 28.462 27.740 0.032 0.000 2.529 56 C HN 0.429 nan 8.230 nan 0.000 0.657 57 K N 0.533 120.947 120.400 0.023 0.000 2.367 57 K HA 0.369 4.690 4.320 0.001 0.000 0.195 57 K C 0.422 177.040 176.600 0.030 0.000 1.060 57 K CA 0.331 56.633 56.287 0.026 0.000 1.022 57 K CB 0.215 32.727 32.500 0.021 0.000 0.894 57 K HN 0.587 nan 8.250 nan 0.000 0.540 58 A N 2.089 124.923 122.820 0.024 0.000 2.322 58 A HA 0.502 4.823 4.320 0.001 0.000 0.327 58 A C -0.791 176.802 177.584 0.015 0.000 1.394 58 A CA -0.534 51.512 52.037 0.016 0.000 0.921 58 A CB 0.608 19.613 19.000 0.008 0.000 1.153 58 A HN 0.029 nan 8.150 nan 0.000 0.523 59 V N 2.808 122.730 119.914 0.013 0.000 2.540 59 V HA 0.643 4.763 4.120 0.001 0.000 0.302 59 V C 0.062 176.129 176.094 -0.045 0.000 1.035 59 V CA -0.309 61.996 62.300 0.008 0.000 0.873 59 V CB 2.062 33.909 31.823 0.040 0.000 0.992 59 V HN 1.003 nan 8.190 nan 0.000 0.428 60 S N 5.126 120.792 115.700 -0.056 0.000 2.502 60 S HA 0.762 5.233 4.470 0.001 0.000 0.304 60 S C -0.757 173.783 174.600 -0.099 0.000 1.097 60 S CA -0.905 57.221 58.200 -0.124 0.000 1.045 60 S CB 1.965 65.095 63.200 -0.116 0.000 1.019 60 S HN 0.703 nan 8.310 nan 0.000 0.481 61 R N 1.366 121.758 120.500 -0.180 0.000 2.437 61 R HA 0.446 4.787 4.340 0.001 0.000 0.310 61 R C -0.962 175.250 176.300 -0.146 0.000 0.955 61 R CA -0.308 55.736 56.100 -0.095 0.000 0.851 61 R CB 1.404 31.651 30.300 -0.088 0.000 1.161 61 R HN 0.883 nan 8.270 nan 0.000 0.446 62 E N 4.115 124.329 120.200 0.024 0.000 2.207 62 E HA 0.461 4.812 4.350 0.001 0.000 0.270 62 E C -1.165 175.569 176.600 0.223 0.000 0.927 62 E CA -0.680 55.767 56.400 0.078 0.000 0.799 62 E CB 1.413 31.228 29.700 0.192 0.000 1.172 62 E HN 0.415 nan 8.360 nan 0.000 0.404 63 L N 2.678 124.013 121.223 0.186 0.000 2.354 63 L HA 0.533 4.874 4.340 0.001 0.000 0.264 63 L C -0.524 176.236 176.870 -0.183 0.000 1.008 63 L CA -1.040 53.900 54.840 0.166 0.000 0.819 63 L CB 2.036 44.375 42.059 0.466 0.000 1.339 63 L HN 0.446 nan 8.230 nan 0.000 0.420 64 N N 1.967 120.355 118.700 -0.520 0.000 2.430 64 N HA 0.486 5.226 4.740 0.001 0.000 0.290 64 N C -1.766 173.464 175.510 -0.466 0.000 1.063 64 N CA -0.293 52.254 53.050 -0.838 0.000 0.883 64 N CB 1.974 39.269 38.487 -1.987 0.000 1.465 64 N HN 0.458 nan 8.380 nan 0.000 0.493 65 F N 0.255 119.940 119.950 -0.441 0.000 2.576 65 F HA 0.684 5.212 4.527 0.001 0.000 0.313 65 F C -0.525 174.992 175.800 -0.472 0.000 1.078 65 F CA -0.821 56.875 58.000 -0.508 0.000 0.921 65 F CB 1.426 40.130 39.000 -0.494 0.000 1.232 65 F HN 0.089 nan 8.300 nan 0.000 0.459 66 S N 1.218 116.678 115.700 -0.400 0.000 2.549 66 S HA 0.704 5.175 4.470 0.001 0.000 0.297 66 S C -1.007 173.441 174.600 -0.254 0.000 1.115 66 S CA -0.678 57.327 58.200 -0.325 0.000 1.059 66 S CB 1.622 64.653 63.200 -0.282 0.000 1.046 66 S HN 0.774 nan 8.310 nan 0.000 0.506 67 S N 0.969 116.577 115.700 -0.154 0.000 2.733 67 S HA 0.343 4.813 4.470 0.001 0.000 0.294 67 S C 0.946 175.485 174.600 -0.101 0.000 1.149 67 S CA -0.382 57.766 58.200 -0.088 0.000 1.034 67 S CB 1.121 64.271 63.200 -0.083 0.000 1.015 67 S HN 0.863 nan 8.310 nan 0.000 0.486 68 T N 1.665 116.171 114.554 -0.080 0.000 2.904 68 T HA 0.120 4.471 4.350 0.001 0.000 0.267 68 T C 0.336 174.997 174.700 -0.066 0.000 1.059 68 T CA 0.755 62.814 62.100 -0.068 0.000 1.137 68 T CB -0.110 68.727 68.868 -0.052 0.000 0.879 68 T HN 0.503 nan 8.240 nan 0.000 0.467 69 E N 1.683 121.839 120.200 -0.072 0.000 2.242 69 E HA 0.357 4.708 4.350 0.001 0.000 0.275 69 E C -0.235 176.286 176.600 -0.133 0.000 1.002 69 E CA -0.491 55.861 56.400 -0.080 0.000 0.841 69 E CB 1.546 31.207 29.700 -0.064 0.000 1.109 69 E HN 0.599 nan 8.360 nan 0.000 0.394 73 K N 0.908 121.411 120.400 0.173 0.000 3.206 73 K HA 0.300 4.621 4.320 0.001 0.000 0.180 73 K C -0.805 175.946 176.600 0.251 0.000 1.088 73 K CA -0.366 56.028 56.287 0.179 0.000 0.872 73 K CB 0.665 33.233 32.500 0.113 0.000 0.976 73 K HN -0.175 nan 8.250 nan 0.000 0.564 74 F N 3.465 123.494 119.950 0.132 0.000 2.495 74 F HA 0.213 4.741 4.527 0.001 0.000 0.365 74 F C 0.583 176.563 175.800 0.300 0.000 1.090 74 F CA -0.253 57.868 58.000 0.202 0.000 1.235 74 F CB 0.431 39.554 39.000 0.204 0.000 1.119 74 F HN 0.247 nan 8.300 nan 0.000 0.562 75 R N 5.558 125.883 120.500 -0.291 0.000 2.764 75 R HA 0.770 5.111 4.340 0.001 0.000 0.270 75 R C -2.319 173.765 176.300 -0.360 0.000 1.014 75 R CA -1.058 54.881 56.100 -0.269 0.000 0.904 75 R CB 1.573 31.760 30.300 -0.188 0.000 1.236 75 R HN 0.639 nan 8.270 nan 0.000 0.466 76 L N -2.024 119.003 121.223 -0.327 0.000 2.371 76 L HA 0.696 5.036 4.340 0.001 0.000 0.262 76 L C -1.182 175.522 176.870 -0.276 0.000 1.006 76 L CA -0.562 54.055 54.840 -0.372 0.000 0.818 76 L CB 2.543 44.269 42.059 -0.555 0.000 1.354 76 L HN 0.770 nan 8.230 nan 0.000 0.415 77 E N 1.542 121.597 120.200 -0.241 0.000 2.244 77 E HA 0.422 4.773 4.350 0.001 0.000 0.260 77 E C -1.588 174.850 176.600 -0.270 0.000 0.884 77 E CA -0.496 55.751 56.400 -0.255 0.000 0.777 77 E CB 2.177 31.847 29.700 -0.050 0.000 1.197 77 E HN 0.671 nan 8.360 nan 0.000 0.416 78 Q N 2.951 122.581 119.800 -0.283 0.000 2.337 78 Q HA 0.396 4.737 4.340 0.001 0.000 0.266 78 Q C -1.337 174.594 176.000 -0.114 0.000 1.023 78 Q CA -0.708 55.046 55.803 -0.082 0.000 0.829 78 Q CB 1.246 30.071 28.738 0.146 0.000 1.306 78 Q HN 0.293 nan 8.270 nan 0.000 0.449 79 K N 2.494 122.852 120.400 -0.071 0.000 2.507 79 K HA 0.447 4.768 4.320 0.001 0.000 0.251 79 K C -1.489 175.041 176.600 -0.117 0.000 0.943 79 K CA -0.751 55.423 56.287 -0.188 0.000 0.794 79 K CB 2.382 34.742 32.500 -0.234 0.000 1.188 79 K HN 0.344 nan 8.250 nan 0.000 0.428 80 V N 3.784 123.597 119.914 -0.169 0.000 2.370 80 V HA 0.334 4.455 4.120 0.001 0.000 0.283 80 V C -1.083 174.927 176.094 -0.140 0.000 1.023 80 V CA -0.711 61.565 62.300 -0.041 0.000 0.857 80 V CB 0.339 32.211 31.823 0.081 0.000 0.985 80 V HN 0.585 nan 8.190 nan 0.000 0.443 81 Y N 4.042 124.381 120.300 0.066 0.000 2.377 81 Y HA 0.552 5.102 4.550 0.001 0.000 0.339 81 Y C -0.397 175.564 175.900 0.101 0.000 1.011 81 Y CA -1.015 57.123 58.100 0.064 0.000 1.093 81 Y CB 2.003 40.472 38.460 0.015 0.000 1.201 81 Y HN 0.637 nan 8.280 nan 0.000 0.455 82 F N 5.857 125.919 119.950 0.187 0.000 2.325 82 F HA 0.424 4.951 4.527 0.001 0.000 0.369 82 F C 0.225 176.083 175.800 0.097 0.000 1.095 82 F CA -0.805 57.255 58.000 0.101 0.000 1.082 82 F CB -0.165 38.868 39.000 0.055 0.000 1.289 82 F HN 0.650 nan 8.300 nan 0.000 0.462 83 K N 2.681 122.795 120.400 -0.476 0.000 1.751 83 K HA -0.267 4.054 4.320 0.001 0.000 0.134 83 K C 1.180 177.687 176.600 -0.156 0.000 1.167 83 K CA 1.480 57.543 56.287 -0.373 0.000 0.330 83 K CB -1.626 30.588 32.500 -0.477 0.000 0.663 83 K HN 0.710 nan 8.250 nan 0.000 0.817 84 G N 1.280 110.032 108.800 -0.079 0.000 2.796 84 G HA2 -0.014 3.947 3.960 0.001 0.000 0.210 84 G HA3 -0.014 3.947 3.960 0.001 0.000 0.210 84 G C 0.811 175.810 174.900 0.164 0.000 1.146 84 G CA 0.860 45.927 45.100 -0.055 0.000 0.779 84 G HN 0.459 nan 8.290 nan 0.000 0.535 88 E N 1.068 121.135 120.200 -0.222 0.000 2.352 88 E HA 0.472 4.823 4.350 0.001 0.000 0.280 88 E C -1.433 174.810 176.600 -0.596 0.000 0.930 88 E CA -0.722 55.416 56.400 -0.437 0.000 0.765 88 E CB 2.389 31.955 29.700 -0.224 0.000 1.219 88 E HN 0.197 nan 8.360 nan 0.000 0.434 89 E N 1.758 121.459 120.200 -0.832 0.000 2.265 89 E HA 0.486 4.837 4.350 0.001 0.000 0.262 89 E C -1.493 174.621 176.600 -0.810 0.000 0.889 89 E CA -0.935 55.054 56.400 -0.684 0.000 0.789 89 E CB 1.072 30.554 29.700 -0.363 0.000 1.221 89 E HN 0.405 nan 8.360 nan 0.000 0.414 90 W N 2.895 123.966 121.300 -0.383 0.000 2.706 90 W HA 0.663 5.323 4.660 0.001 0.000 0.346 90 W C -0.821 175.301 176.519 -0.661 0.000 1.071 90 W CA -0.750 56.462 57.345 -0.221 0.000 1.206 90 W CB 1.203 30.715 29.460 0.086 0.000 1.413 90 W HN 0.391 nan 8.180 nan 0.000 0.542 91 F N 1.596 121.688 119.950 0.237 0.000 2.588 91 F HA 0.672 5.200 4.527 0.001 0.000 0.310 91 F C -1.037 174.778 175.800 0.025 0.000 1.082 91 F CA -1.342 56.674 58.000 0.026 0.000 0.929 91 F CB 1.896 40.873 39.000 -0.038 0.000 1.254 91 F HN 0.142 nan 8.300 nan 0.000 0.455 92 F N 1.643 121.438 119.950 -0.259 0.000 2.622 92 F HA 0.391 4.918 4.527 0.001 0.000 0.318 92 F C -1.212 174.191 175.800 -0.661 0.000 1.135 92 F CA -0.626 57.066 58.000 -0.513 0.000 1.015 92 F CB 1.590 40.029 39.000 -0.936 0.000 1.275 92 F HN 0.504 nan 8.300 nan 0.000 0.457 93 E N 5.012 124.581 120.200 -1.051 0.000 2.035 93 E HA 0.319 4.670 4.350 0.001 0.000 0.271 93 E C -0.688 175.502 176.600 -0.683 0.000 0.953 93 E CA -0.216 55.776 56.400 -0.679 0.000 0.777 93 E CB 0.269 29.718 29.700 -0.419 0.000 1.104 93 E HN 0.481 nan 8.360 nan 0.000 0.408 94 F N 3.327 123.276 119.950 -0.001 0.000 2.416 94 F HA 0.236 4.764 4.527 0.001 0.000 0.296 94 F C 1.940 177.871 175.800 0.218 0.000 1.099 94 F CA 0.697 58.861 58.000 0.273 0.000 1.427 94 F CB -0.311 38.999 39.000 0.517 0.000 1.079 94 F HN 0.763 nan 8.300 nan 0.000 0.536 95 G N 0.779 109.779 108.800 0.334 0.000 2.687 95 G HA2 -0.376 3.585 3.960 0.001 0.000 0.303 95 G HA3 -0.376 3.585 3.960 0.001 0.000 0.303 95 G C 0.010 175.126 174.900 0.361 0.000 1.209 95 G CA 0.181 45.450 45.100 0.282 0.000 0.968 95 G HN 0.235 nan 8.290 nan 0.000 0.549 96 F N 1.930 122.003 119.950 0.206 0.000 2.412 96 F HA 0.590 5.118 4.527 0.002 0.000 0.348 96 F C 0.363 176.265 175.800 0.170 0.000 1.102 96 F CA -0.365 57.733 58.000 0.162 0.000 1.196 96 F CB 1.462 40.527 39.000 0.110 0.000 1.144 96 F HN 0.332 nan 8.300 nan 0.000 0.541 97 V N 7.678 127.214 119.914 -0.630 0.000 2.443 97 V HA 0.287 4.407 4.120 0.001 0.000 0.293 97 V C 0.194 175.893 176.094 -0.658 0.000 1.021 97 V CA -1.013 61.031 62.300 -0.428 0.000 0.848 97 V CB 1.345 32.963 31.823 -0.342 0.000 0.998 97 V HN 0.567 nan 8.190 nan 0.000 0.424 98 I N 7.040 127.461 120.570 -0.250 0.000 2.813 98 I HA 0.148 4.319 4.170 0.001 0.000 0.287 98 I C -1.863 174.185 176.117 -0.114 0.000 1.196 98 I CA -1.226 60.045 61.300 -0.049 0.000 1.421 98 I CB 0.586 38.641 38.000 0.092 0.000 1.365 98 I HN 0.382 nan 8.210 nan 0.000 0.591 99 P HA 0.013 nan 4.420 nan 0.000 0.276 99 P C -0.781 176.489 177.300 -0.049 0.000 1.230 99 P CA -0.111 62.953 63.100 -0.060 0.000 0.776 99 P CB 0.479 32.168 31.700 -0.018 0.000 0.888 100 N N 0.408 119.068 118.700 -0.067 0.000 2.586 100 N HA -0.120 4.621 4.740 0.001 0.000 0.282 100 N C -0.550 174.915 175.510 -0.075 0.000 1.171 100 N CA 1.184 54.194 53.050 -0.067 0.000 0.733 100 N CB -1.031 37.428 38.487 -0.046 0.000 0.910 100 N HN 0.704 nan 8.380 nan 0.000 0.548 101 S N -0.879 114.756 115.700 -0.109 0.000 2.550 101 S HA 0.657 5.128 4.470 0.001 0.000 0.270 101 S C -0.565 173.918 174.600 -0.195 0.000 1.145 101 S CA -0.690 57.434 58.200 -0.127 0.000 0.852 101 S CB 2.800 65.931 63.200 -0.116 0.000 1.119 101 S HN 0.080 nan 8.310 nan 0.000 0.465 102 T N 3.045 117.467 114.554 -0.220 0.000 2.847 102 T HA 0.560 4.910 4.350 0.001 0.000 0.291 102 T C -0.963 173.499 174.700 -0.395 0.000 0.998 102 T CA -0.756 61.155 62.100 -0.314 0.000 0.967 102 T CB 0.549 69.276 68.868 -0.234 0.000 0.954 102 T HN 0.671 nan 8.240 nan 0.000 0.441 103 N N 1.967 120.256 118.700 -0.684 0.000 2.335 103 N HA 0.615 5.355 4.740 0.001 0.000 0.304 103 N C -0.866 174.211 175.510 -0.721 0.000 1.135 103 N CA -0.733 51.880 53.050 -0.727 0.000 0.817 103 N CB 2.216 40.138 38.487 -0.942 0.000 1.294 103 N HN 0.450 nan 8.380 nan 0.000 0.497 104 T N -0.793 113.551 114.554 -0.349 0.000 2.863 104 T HA 0.470 4.821 4.350 0.001 0.000 0.285 104 T C -1.239 173.542 174.700 0.135 0.000 1.009 104 T CA -0.659 61.349 62.100 -0.155 0.000 0.989 104 T CB 1.689 70.494 68.868 -0.105 0.000 1.004 104 T HN 0.581 nan 8.240 nan 0.000 0.455 105 W N 2.487 123.811 121.300 0.039 0.000 2.830 105 W HA 0.554 5.214 4.660 0.001 0.000 0.335 105 W C -1.310 175.225 176.519 0.026 0.000 1.043 105 W CA -0.515 56.891 57.345 0.101 0.000 1.239 105 W CB 1.362 31.036 29.460 0.356 0.000 1.378 105 W HN 0.695 nan 8.180 nan 0.000 0.456 106 Q N 4.554 123.834 119.800 -0.866 0.000 2.337 106 Q HA 0.586 4.927 4.340 0.001 0.000 0.270 106 Q C -1.322 174.004 176.000 -1.122 0.000 1.043 106 Q CA -0.401 54.891 55.803 -0.851 0.000 0.794 106 Q CB 2.460 30.974 28.738 -0.374 0.000 1.281 106 Q HN 0.401 nan 8.270 nan 0.000 0.446 107 S N 2.590 117.635 115.700 -1.092 0.000 2.536 107 S HA 0.615 5.086 4.470 0.001 0.000 0.298 107 S C -1.340 172.927 174.600 -0.555 0.000 1.083 107 S CA -0.729 56.968 58.200 -0.839 0.000 0.995 107 S CB 1.063 63.640 63.200 -1.038 0.000 1.058 107 S HN 0.594 nan 8.310 nan 0.000 0.488 108 L N 5.156 126.152 121.223 -0.378 0.000 2.264 108 L HA 0.667 5.007 4.340 0.001 0.000 0.287 108 L C -1.381 175.366 176.870 -0.204 0.000 1.039 108 L CA -0.289 54.410 54.840 -0.236 0.000 0.829 108 L CB 0.318 42.302 42.059 -0.124 0.000 1.211 108 L HN 0.567 nan 8.230 nan 0.000 0.427 109 I N 4.772 125.231 120.570 -0.185 0.000 2.301 109 I HA 0.354 4.524 4.170 0.001 0.000 0.292 109 I C 0.389 176.561 176.117 0.092 0.000 1.046 109 I CA 0.101 61.398 61.300 -0.005 0.000 1.282 109 I CB 0.491 38.519 38.000 0.046 0.000 1.409 109 I HN 0.685 nan 8.210 nan 0.000 0.484 120 A N -0.264 122.484 122.820 -0.119 0.000 3.402 120 A HA 0.207 4.527 4.320 0.001 0.000 0.115 120 A C 1.506 179.099 177.584 0.015 0.000 1.337 120 A CA 1.115 53.112 52.037 -0.067 0.000 1.496 120 A CB -1.287 17.694 19.000 -0.033 0.000 1.304 120 A HN 0.241 nan 8.150 nan 0.000 0.582 121 S N 0.536 116.250 115.700 0.024 0.000 2.420 121 S HA -0.129 4.342 4.470 0.001 0.000 0.237 121 S C 1.646 176.283 174.600 0.063 0.000 1.023 121 S CA 2.059 60.287 58.200 0.048 0.000 0.991 121 S CB -0.561 62.660 63.200 0.035 0.000 0.792 121 S HN 0.827 nan 8.310 nan 0.000 0.488 122 V N 0.664 120.613 119.914 0.058 0.000 2.374 122 V HA 0.075 4.196 4.120 0.001 0.000 0.241 122 V C 2.452 178.673 176.094 0.212 0.000 1.034 122 V CA 0.960 63.332 62.300 0.119 0.000 1.037 122 V CB -0.609 31.264 31.823 0.084 0.000 0.682 122 V HN 0.340 nan 8.190 nan 0.000 0.463 123 L N 0.059 121.362 121.223 0.133 0.000 2.017 123 L HA -0.046 4.295 4.340 0.001 0.000 0.208 123 L C 1.707 178.703 176.870 0.209 0.000 1.073 123 L CA 1.661 56.615 54.840 0.190 0.000 0.745 123 L CB -1.162 40.842 42.059 -0.093 0.000 0.894 123 L HN 0.311 nan 8.230 nan 0.000 0.432 124 T N -0.347 114.322 114.554 0.192 0.000 2.822 124 T HA 0.278 4.629 4.350 0.001 0.000 0.288 124 T C 1.227 175.857 174.700 -0.117 0.000 0.991 124 T CA 1.013 63.191 62.100 0.129 0.000 1.176 124 T CB -0.122 68.864 68.868 0.196 0.000 0.951 124 T HN 0.743 nan 8.240 nan 0.000 0.526 125 G N 4.991 113.429 108.800 -0.602 0.000 2.205 125 G HA2 -0.260 3.701 3.960 0.001 0.000 0.261 125 G HA3 -0.260 3.701 3.960 0.001 0.000 0.261 125 G C 0.892 175.542 174.900 -0.417 0.000 0.980 125 G CA 0.376 44.952 45.100 -0.873 0.000 0.632 125 G HN 0.686 nan 8.290 nan 0.000 0.533 126 N N -0.350 118.215 118.700 -0.224 0.000 2.184 126 N HA 0.244 4.985 4.740 0.001 0.000 0.206 126 N C 0.098 175.545 175.510 -0.105 0.000 1.151 126 N CA 0.394 53.334 53.050 -0.182 0.000 0.878 126 N CB 1.287 39.639 38.487 -0.225 0.000 1.014 126 N HN 0.298 nan 8.380 nan 0.000 0.512 127 V N 2.755 122.649 119.914 -0.034 0.000 2.394 127 V HA 0.386 4.507 4.120 0.001 0.000 0.282 127 V C -0.213 175.881 176.094 -0.001 0.000 1.031 127 V CA -0.450 61.892 62.300 0.070 0.000 0.881 127 V CB 1.971 33.907 31.823 0.189 0.000 0.982 127 V HN -0.020 nan 8.190 nan 0.000 0.451 128 I N 6.101 126.708 120.570 0.062 0.000 2.509 128 I HA 0.512 4.683 4.170 0.001 0.000 0.293 128 I C -0.291 175.897 176.117 0.117 0.000 1.020 128 I CA -0.527 60.816 61.300 0.072 0.000 1.088 128 I CB 2.116 40.166 38.000 0.083 0.000 1.267 128 I HN 0.443 nan 8.210 nan 0.000 0.430 129 I N 4.794 125.427 120.570 0.105 0.000 2.355 129 I HA 0.296 4.466 4.170 0.001 0.000 0.288 129 I C 0.126 176.320 176.117 0.129 0.000 0.999 129 I CA -0.435 60.938 61.300 0.123 0.000 1.163 129 I CB 1.511 39.587 38.000 0.127 0.000 1.316 129 I HN 0.566 nan 8.210 nan 0.000 0.454 130 E N 5.453 125.726 120.200 0.122 0.000 2.129 130 E HA 0.395 4.746 4.350 0.001 0.000 0.268 130 E C -1.154 175.474 176.600 0.046 0.000 0.900 130 E CA -0.515 55.946 56.400 0.103 0.000 0.755 130 E CB 1.254 31.028 29.700 0.122 0.000 1.117 130 E HN 0.510 nan 8.360 nan 0.000 0.410 131 T N 5.046 119.612 114.554 0.019 0.000 2.756 131 T HA 0.334 4.685 4.350 0.001 0.000 0.290 131 T C -0.436 174.135 174.700 -0.215 0.000 0.985 131 T CA -0.725 61.292 62.100 -0.137 0.000 0.955 131 T CB 0.872 69.654 68.868 -0.142 0.000 0.930 131 T HN 0.308 nan 8.240 nan 0.000 0.451 132 K N 2.658 122.889 120.400 -0.281 0.000 2.206 132 K HA 0.510 4.831 4.320 0.001 0.000 0.264 132 K C -1.155 175.152 176.600 -0.489 0.000 0.967 132 K CA -0.596 55.519 56.287 -0.286 0.000 0.844 132 K CB 1.367 33.811 32.500 -0.094 0.000 1.099 132 K HN 0.432 nan 8.250 nan 0.000 0.441 133 F N 2.880 122.535 119.950 -0.492 0.000 2.444 133 F HA 0.446 4.973 4.527 0.001 0.000 0.342 133 F C -0.398 174.959 175.800 -0.739 0.000 1.121 133 F CA -0.639 57.022 58.000 -0.566 0.000 0.997 133 F CB 0.882 39.561 39.000 -0.534 0.000 1.130 133 F HN 0.327 nan 8.300 nan 0.000 0.454 134 F N 1.113 120.902 119.950 -0.267 0.000 2.551 134 F HA 0.339 4.867 4.527 0.001 0.000 0.316 134 F C -0.402 175.375 175.800 -0.039 0.000 1.089 134 F CA -1.189 56.735 58.000 -0.127 0.000 0.915 134 F CB 1.581 40.510 39.000 -0.118 0.000 1.186 134 F HN 0.228 nan 8.300 nan 0.000 0.456 135 D N 2.397 122.955 120.400 0.263 0.000 2.454 135 D HA 0.272 4.913 4.640 0.001 0.000 0.225 135 D C 0.298 176.704 176.300 0.177 0.000 1.081 135 D CA 0.294 54.455 54.000 0.269 0.000 0.864 135 D CB 0.593 41.511 40.800 0.196 0.000 1.040 135 D HN 0.595 nan 8.370 nan 0.000 0.517 136 D N 3.144 123.631 120.400 0.144 0.000 4.555 136 D HA -0.263 4.378 4.640 0.001 0.000 0.183 136 D C -0.034 176.312 176.300 0.076 0.000 0.666 136 D CA 1.624 55.673 54.000 0.083 0.000 1.462 136 D CB -0.905 39.939 40.800 0.074 0.000 0.915 136 D HN 0.468 nan 8.370 nan 0.000 0.477 137 D N -0.898 119.565 120.400 0.106 0.000 2.525 137 D HA 0.240 4.880 4.640 0.001 0.000 0.231 137 D C -0.269 176.171 176.300 0.233 0.000 1.216 137 D CA -0.218 53.862 54.000 0.134 0.000 0.813 137 D CB 0.421 41.250 40.800 0.049 0.000 1.108 137 D HN 0.356 nan 8.370 nan 0.000 0.524 138 L N 1.363 122.696 121.223 0.183 0.000 2.319 138 L HA 0.379 4.720 4.340 0.001 0.000 0.280 138 L C -0.605 176.314 176.870 0.082 0.000 1.099 138 L CA -0.629 54.285 54.840 0.124 0.000 0.828 138 L CB 0.745 42.846 42.059 0.070 0.000 1.150 138 L HN -0.169 nan 8.230 nan 0.000 0.442 139 L N 5.559 126.771 121.223 -0.019 0.000 2.410 139 L HA 0.207 4.548 4.340 0.001 0.000 0.273 139 L C 0.502 177.266 176.870 -0.176 0.000 1.144 139 L CA 0.507 55.183 54.840 -0.272 0.000 0.863 139 L CB 1.358 43.256 42.059 -0.268 0.000 1.140 139 L HN 0.702 nan 8.230 nan 0.000 0.463 140 V N 2.709 122.489 119.914 -0.223 0.000 3.379 140 V HA 0.308 4.428 4.120 0.001 0.000 0.249 140 V C 0.597 176.607 176.094 -0.139 0.000 1.184 140 V CA 0.796 62.996 62.300 -0.167 0.000 1.106 140 V CB 0.465 32.150 31.823 -0.230 0.000 0.826 140 V HN 0.819 nan 8.190 nan 0.000 0.465 141 S N -1.508 114.113 115.700 -0.131 0.000 2.565 141 S HA 0.572 5.042 4.470 0.001 0.000 0.274 141 S C -1.143 173.504 174.600 0.079 0.000 1.144 141 S CA -0.237 57.989 58.200 0.043 0.000 0.849 141 S CB 2.248 65.551 63.200 0.171 0.000 1.103 141 S HN 0.160 nan 8.310 nan 0.000 0.455 142 T N 2.231 116.857 114.554 0.121 0.000 3.011 142 T HA 0.608 4.958 4.350 0.001 0.000 0.303 142 T C -0.980 173.814 174.700 0.156 0.000 0.997 142 T CA -0.481 61.677 62.100 0.097 0.000 1.007 142 T CB 1.466 70.353 68.868 0.031 0.000 1.017 142 T HN 0.640 nan 8.240 nan 0.000 0.443 143 S N 3.538 119.341 115.700 0.172 0.000 2.607 143 S HA 0.850 5.321 4.470 0.001 0.000 0.303 143 S C -0.972 173.730 174.600 0.170 0.000 1.086 143 S CA -0.825 57.489 58.200 0.192 0.000 0.995 143 S CB 1.158 64.491 63.200 0.221 0.000 1.084 143 S HN 0.652 nan 8.310 nan 0.000 0.507 144 R N 1.519 122.146 120.500 0.212 0.000 2.522 144 R HA 0.593 4.934 4.340 0.001 0.000 0.283 144 R C -1.988 174.447 176.300 0.226 0.000 1.074 144 R CA -0.682 55.529 56.100 0.185 0.000 0.925 144 R CB 2.187 32.577 30.300 0.151 0.000 1.205 144 R HN 0.481 nan 8.270 nan 0.000 0.436 145 V N 3.122 123.142 119.914 0.177 0.000 2.577 145 V HA 0.437 4.558 4.120 0.001 0.000 0.303 145 V C -0.316 175.829 176.094 0.086 0.000 1.042 145 V CA -0.798 61.605 62.300 0.172 0.000 0.872 145 V CB 2.165 34.088 31.823 0.166 0.000 0.998 145 V HN 0.578 nan 8.190 nan 0.000 0.423 146 R N 4.462 125.016 120.500 0.090 0.000 2.312 146 R HA 0.560 4.901 4.340 0.001 0.000 0.311 146 R C -1.101 175.134 176.300 -0.109 0.000 1.004 146 R CA -0.622 55.472 56.100 -0.012 0.000 0.902 146 R CB 0.886 31.215 30.300 0.049 0.000 1.073 146 R HN 0.576 nan 8.270 nan 0.000 0.457 147 L N 5.834 126.886 121.223 -0.285 0.000 2.276 147 L HA 0.365 4.706 4.340 0.001 0.000 0.286 147 L C -0.862 175.671 176.870 -0.563 0.000 1.061 147 L CA -0.152 54.458 54.840 -0.384 0.000 0.807 147 L CB 0.834 42.672 42.059 -0.367 0.000 1.177 147 L HN 0.639 nan 8.230 nan 0.000 0.429 148 F N 2.471 122.220 119.950 -0.335 0.000 2.445 148 F HA 0.314 4.841 4.527 0.001 0.000 0.348 148 F C -0.219 175.404 175.800 -0.296 0.000 1.125 148 F CA -0.653 57.234 58.000 -0.189 0.000 0.983 148 F CB 1.071 40.003 39.000 -0.113 0.000 1.198 148 F HN 0.242 nan 8.300 nan 0.000 0.436 149 Y N 3.335 123.683 120.300 0.080 0.000 2.584 149 Y HA 0.410 4.961 4.550 0.001 0.000 0.351 149 Y C 0.611 176.550 175.900 0.065 0.000 1.030 149 Y CA -0.067 58.059 58.100 0.045 0.000 1.332 149 Y CB 0.009 38.482 38.460 0.021 0.000 1.148 149 Y HN 0.451 nan 8.280 nan 0.000 0.528 150 V N 0.000 119.982 119.914 0.113 0.000 2.409 150 V HA 0.000 4.121 4.120 0.001 0.000 0.244 150 V CA 0.000 62.357 62.300 0.095 0.000 1.235 150 V CB 0.000 31.887 31.823 0.107 0.000 1.184 150 V HN 0.000 nan 8.190 nan 0.000 0.556