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 2hse_1_B DATA FIRST_RESID 8 DATA SEQUENCE QVEAIKRGTV 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 175.998 176.000 -0.003 0.000 1.003 8 Q CA 0.000 55.797 55.803 -0.010 0.000 1.022 8 Q CB 0.000 28.730 28.738 -0.014 0.000 1.108 9 V N 1.145 121.058 119.914 -0.001 0.000 0.680 9 V HA -0.468 3.652 4.120 -0.000 0.000 0.092 9 V C 0.411 176.510 176.094 0.008 0.000 0.956 9 V CA 2.798 65.100 62.300 0.003 0.000 3.134 9 V CB -1.301 30.524 31.823 0.003 0.000 0.291 9 V HN 0.801 nan 8.190 nan 0.000 0.251 10 E N -0.438 119.770 120.200 0.013 0.000 2.429 10 E HA 0.763 5.113 4.350 -0.000 0.000 0.276 10 E C -0.663 175.957 176.600 0.033 0.000 0.953 10 E CA -0.384 56.031 56.400 0.024 0.000 0.787 10 E CB 2.032 31.750 29.700 0.030 0.000 1.307 10 E HN 1.004 nan 8.360 nan 0.000 0.458 11 A N 1.641 124.496 122.820 0.057 0.000 2.477 11 A HA 0.333 4.653 4.320 -0.000 0.000 0.246 11 A C 0.057 177.689 177.584 0.080 0.000 1.078 11 A CA -0.455 51.628 52.037 0.078 0.000 0.770 11 A CB -0.047 19.029 19.000 0.126 0.000 1.011 11 A HN 0.685 nan 8.150 nan 0.000 0.494 12 I N 1.670 122.245 120.570 0.008 0.000 2.612 12 I HA 0.263 4.433 4.170 -0.000 0.000 0.295 12 I C 1.037 177.012 176.117 -0.237 0.000 1.011 12 I CA -0.450 60.802 61.300 -0.080 0.000 1.326 12 I CB 1.204 39.148 38.000 -0.092 0.000 1.427 12 I HN 0.950 nan 8.210 nan 0.000 0.537 13 K N 5.614 125.751 120.400 -0.438 0.000 2.020 13 K HA 0.067 4.387 4.320 -0.000 0.000 0.206 13 K C 0.616 176.930 176.600 -0.475 0.000 1.038 13 K CA 0.418 56.142 56.287 -0.939 0.000 0.947 13 K CB 0.201 32.176 32.500 -0.874 0.000 0.744 13 K HN 0.698 nan 8.250 nan 0.000 0.442 14 R N -0.768 119.565 120.500 -0.278 0.000 2.628 14 R HA 0.423 4.763 4.340 -0.000 0.000 0.288 14 R C -0.927 175.241 176.300 -0.220 0.000 0.980 14 R CA 0.007 56.021 56.100 -0.144 0.000 0.891 14 R CB 2.076 32.350 30.300 -0.043 0.000 1.188 14 R HN 0.488 nan 8.270 nan 0.000 0.450 15 G N 0.892 109.503 108.800 -0.315 0.000 2.347 15 G HA2 0.061 4.020 3.960 -0.000 0.000 0.224 15 G HA3 0.061 4.020 3.960 -0.000 0.000 0.224 15 G C -1.471 173.159 174.900 -0.451 0.000 1.318 15 G CA -0.514 44.226 45.100 -0.601 0.000 1.016 15 G HN 0.571 nan 8.290 nan 0.000 0.469 16 T N -0.063 114.302 114.554 -0.316 0.000 2.886 16 T HA 0.642 4.992 4.350 -0.000 0.000 0.292 16 T C -0.938 173.706 174.700 -0.093 0.000 1.012 16 T CA -0.367 61.640 62.100 -0.156 0.000 0.982 16 T CB 2.076 70.861 68.868 -0.139 0.000 1.018 16 T HN 0.976 nan 8.240 nan 0.000 0.451 17 V N 3.929 123.817 119.914 -0.043 0.000 2.483 17 V HA 0.483 4.603 4.120 -0.000 0.000 0.297 17 V C -0.386 175.705 176.094 -0.005 0.000 1.027 17 V CA -0.811 61.473 62.300 -0.026 0.000 0.855 17 V CB 1.533 33.347 31.823 -0.015 0.000 0.995 17 V HN 0.810 nan 8.190 nan 0.000 0.424 18 I N 4.146 124.713 120.570 -0.005 0.000 2.297 18 I HA 0.367 4.537 4.170 -0.000 0.000 0.291 18 I C -0.285 175.846 176.117 0.024 0.000 1.033 18 I CA -0.008 61.300 61.300 0.014 0.000 1.253 18 I CB 1.049 39.053 38.000 0.007 0.000 1.396 18 I HN 0.534 nan 8.210 nan 0.000 0.476 19 D N 4.242 124.676 120.400 0.056 0.000 2.217 19 D HA 0.306 4.946 4.640 -0.000 0.000 0.248 19 D C 0.084 176.469 176.300 0.142 0.000 1.008 19 D CA -0.178 53.845 54.000 0.040 0.000 0.914 19 D CB 0.720 41.557 40.800 0.062 0.000 1.182 19 D HN 0.549 nan 8.370 nan 0.000 0.451 20 H N -0.232 118.853 119.070 0.024 0.000 2.903 20 H HA -0.184 4.372 4.556 -0.000 0.000 0.285 20 H C -0.138 175.212 175.328 0.037 0.000 1.231 20 H CA 0.244 56.309 56.048 0.028 0.000 1.135 20 H CB -1.895 27.882 29.762 0.025 0.000 1.328 20 H HN 0.259 nan 8.280 nan 0.000 0.388 21 I N 1.350 121.981 120.570 0.102 0.000 2.648 21 I HA 0.115 4.285 4.170 -0.000 0.000 0.284 21 I C -1.493 174.679 176.117 0.092 0.000 1.153 21 I CA -1.274 60.085 61.300 0.098 0.000 1.426 21 I CB 0.369 38.415 38.000 0.076 0.000 1.381 21 I HN -0.031 nan 8.210 nan 0.000 0.571 22 P HA 0.084 nan 4.420 nan 0.000 0.272 22 P C -0.964 176.381 177.300 0.076 0.000 1.248 22 P CA -0.327 62.825 63.100 0.087 0.000 0.799 22 P CB 0.461 32.217 31.700 0.093 0.000 0.997 23 A N 0.884 123.742 122.820 0.064 0.000 2.340 23 A HA 0.375 4.695 4.320 -0.000 0.000 0.268 23 A C 0.631 178.254 177.584 0.065 0.000 1.100 23 A CA 0.247 52.317 52.037 0.055 0.000 0.803 23 A CB -0.126 18.898 19.000 0.039 0.000 1.043 23 A HN 0.500 nan 8.150 nan 0.000 0.488 24 Q N -0.392 119.448 119.800 0.068 0.000 2.311 24 Q HA -0.177 4.163 4.340 -0.000 0.000 0.178 24 Q C 0.636 176.707 176.000 0.117 0.000 0.596 24 Q CA 1.851 57.705 55.803 0.084 0.000 1.377 24 Q CB -1.445 27.333 28.738 0.066 0.000 1.372 24 Q HN 0.714 nan 8.270 nan 0.000 0.896 25 I N -1.881 118.754 120.570 0.109 0.000 2.927 25 I HA 0.149 4.319 4.170 -0.000 0.000 0.268 25 I C 2.222 178.392 176.117 0.089 0.000 1.153 25 I CA 1.423 62.786 61.300 0.106 0.000 1.459 25 I CB -1.404 36.672 38.000 0.126 0.000 1.149 25 I HN 0.286 nan 8.210 nan 0.000 0.443 26 G N 0.823 109.683 108.800 0.101 0.000 2.469 26 G HA2 -0.332 3.627 3.960 -0.000 0.000 0.220 26 G HA3 -0.332 3.627 3.960 -0.000 0.000 0.220 26 G C 1.775 176.744 174.900 0.115 0.000 1.136 26 G CA 0.711 45.866 45.100 0.092 0.000 0.759 26 G HN 0.368 nan 8.290 nan 0.000 0.562 27 F N 1.135 121.082 119.950 -0.006 0.000 2.206 27 F HA 0.091 4.618 4.527 -0.000 0.000 0.298 27 F C 2.644 178.424 175.800 -0.034 0.000 1.090 27 F CA 1.111 59.102 58.000 -0.016 0.000 1.323 27 F CB 0.127 39.119 39.000 -0.014 0.000 1.028 27 F HN -0.095 nan 8.300 nan 0.000 0.492 28 K N 1.035 121.395 120.400 -0.067 0.000 1.977 28 K HA -0.205 4.115 4.320 -0.000 0.000 0.218 28 K C 2.087 178.513 176.600 -0.290 0.000 1.051 28 K CA 2.036 58.199 56.287 -0.207 0.000 0.953 28 K CB -1.277 31.154 32.500 -0.115 0.000 0.727 28 K HN 0.358 nan 8.250 nan 0.000 0.445 29 L N 0.937 122.048 121.223 -0.187 0.000 2.103 29 L HA -0.271 4.069 4.340 -0.000 0.000 0.215 29 L C 2.537 179.372 176.870 -0.057 0.000 1.080 29 L CA 0.888 55.680 54.840 -0.080 0.000 0.764 29 L CB -0.657 41.421 42.059 0.031 0.000 0.890 29 L HN 0.097 nan 8.230 nan 0.000 0.435 30 L N -0.579 120.565 121.223 -0.131 0.000 1.994 30 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 30 L C 2.732 179.468 176.870 -0.224 0.000 1.071 30 L CA 1.794 56.549 54.840 -0.141 0.000 0.745 30 L CB -1.062 40.907 42.059 -0.150 0.000 0.892 30 L HN 0.169 nan 8.230 nan 0.000 0.431 31 S N -0.651 114.802 115.700 -0.412 0.000 2.343 31 S HA -0.154 4.316 4.470 -0.000 0.000 0.219 31 S C 1.678 176.107 174.600 -0.284 0.000 1.033 31 S CA 0.856 58.822 58.200 -0.391 0.000 1.014 31 S CB -0.473 62.407 63.200 -0.533 0.000 0.915 31 S HN 0.167 nan 8.310 nan 0.000 0.435 32 L N 1.212 122.228 121.223 -0.345 0.000 1.926 32 L HA -0.023 4.316 4.340 -0.000 0.000 0.239 32 L C 0.125 176.765 176.870 -0.385 0.000 1.087 32 L CA 1.483 56.050 54.840 -0.455 0.000 0.844 32 L CB -1.051 40.563 42.059 -0.741 0.000 0.906 32 L HN 0.244 nan 8.230 nan 0.000 0.427 33 F N 0.786 120.654 119.950 -0.137 0.000 2.571 33 F HA 0.016 4.543 4.527 -0.000 0.000 0.390 33 F C 1.015 176.762 175.800 -0.090 0.000 1.043 33 F CA 0.002 57.952 58.000 -0.083 0.000 1.164 33 F CB -0.603 38.358 39.000 -0.065 0.000 1.049 33 F HN 0.063 nan 8.300 nan 0.000 0.552 34 K N 4.795 125.225 120.400 0.050 0.000 2.620 34 K HA -0.002 4.318 4.320 -0.000 0.000 0.234 34 K C 0.956 177.570 176.600 0.024 0.000 1.194 34 K CA 0.066 56.356 56.287 0.005 0.000 1.186 34 K CB -0.497 32.001 32.500 -0.005 0.000 1.270 34 K HN 0.721 nan 8.250 nan 0.000 0.235 35 L N -0.429 120.815 121.223 0.035 0.000 2.265 35 L HA -0.179 4.161 4.340 -0.000 0.000 0.215 35 L C 2.258 179.126 176.870 -0.003 0.000 1.117 35 L CA 1.097 55.948 54.840 0.018 0.000 0.782 35 L CB -0.421 41.648 42.059 0.017 0.000 0.914 35 L HN 0.420 nan 8.230 nan 0.000 0.441 36 T N -0.855 113.693 114.554 -0.010 0.000 3.100 36 T HA 0.005 4.355 4.350 -0.000 0.000 0.253 36 T C 0.771 175.467 174.700 -0.007 0.000 1.118 36 T CA 0.013 62.108 62.100 -0.009 0.000 1.058 36 T CB -0.136 68.727 68.868 -0.008 0.000 0.953 36 T HN 0.316 nan 8.240 nan 0.000 0.515 37 E N 2.269 122.465 120.200 -0.006 0.000 1.979 37 E HA 0.263 4.613 4.350 -0.000 0.000 0.285 37 E C -0.200 176.398 176.600 -0.003 0.000 1.188 37 E CA -0.204 56.193 56.400 -0.004 0.000 1.214 37 E CB 0.391 30.089 29.700 -0.002 0.000 1.210 37 E HN 0.177 nan 8.360 nan 0.000 0.477 38 T N -0.199 114.352 114.554 -0.006 0.000 2.769 38 T HA 0.126 4.476 4.350 -0.000 0.000 0.306 38 T C -0.852 173.842 174.700 -0.010 0.000 1.400 38 T CA -0.657 61.438 62.100 -0.009 0.000 1.007 38 T CB 1.537 70.396 68.868 -0.016 0.000 1.392 38 T HN -0.004 nan 8.240 nan 0.000 0.500 39 D N 0.977 121.370 120.400 -0.012 0.000 2.363 39 D HA 0.194 4.834 4.640 -0.000 0.000 0.214 39 D C 0.132 176.422 176.300 -0.017 0.000 1.093 39 D CA 0.134 54.127 54.000 -0.011 0.000 0.837 39 D CB 0.463 41.258 40.800 -0.008 0.000 0.948 39 D HN 0.300 nan 8.370 nan 0.000 0.507 40 Q N 0.782 120.568 119.800 -0.025 0.000 2.288 40 Q HA 0.155 4.495 4.340 -0.000 0.000 0.254 40 Q C 0.378 176.357 176.000 -0.035 0.000 0.932 40 Q CA -0.260 55.522 55.803 -0.036 0.000 0.902 40 Q CB 1.372 30.078 28.738 -0.053 0.000 1.203 40 Q HN 0.142 nan 8.270 nan 0.000 0.415 41 R N 2.691 123.169 120.500 -0.037 0.000 2.480 41 R HA 0.139 4.479 4.340 -0.000 0.000 0.303 41 R C -0.642 175.635 176.300 -0.037 0.000 0.985 41 R CA 0.376 56.457 56.100 -0.031 0.000 1.051 41 R CB -0.008 30.275 30.300 -0.029 0.000 0.935 41 R HN 0.535 nan 8.270 nan 0.000 0.410 42 I N 4.247 124.801 120.570 -0.026 0.000 2.465 42 I HA 0.261 4.431 4.170 -0.000 0.000 0.291 42 I C -0.410 175.698 176.117 -0.014 0.000 1.014 42 I CA -0.835 60.450 61.300 -0.025 0.000 1.093 42 I CB 2.381 40.371 38.000 -0.018 0.000 1.267 42 I HN 0.723 nan 8.210 nan 0.000 0.431 43 T N 4.067 118.611 114.554 -0.015 0.000 2.841 43 T HA 0.736 5.086 4.350 -0.000 0.000 0.285 43 T C -0.699 173.999 174.700 -0.003 0.000 0.991 43 T CA -0.651 61.444 62.100 -0.007 0.000 0.966 43 T CB 1.743 70.606 68.868 -0.009 0.000 0.962 43 T HN 0.421 nan 8.240 nan 0.000 0.438 44 I N 0.513 121.087 120.570 0.006 0.000 2.608 44 I HA 0.892 5.062 4.170 -0.000 0.000 0.295 44 I C -0.398 175.727 176.117 0.013 0.000 1.049 44 I CA -0.698 60.610 61.300 0.014 0.000 1.063 44 I CB 2.003 40.023 38.000 0.033 0.000 1.248 44 I HN 0.938 nan 8.210 nan 0.000 0.424 45 G N 7.574 116.380 108.800 0.010 0.000 2.702 45 G HA2 0.596 4.556 3.960 -0.000 0.000 0.295 45 G HA3 0.596 4.556 3.960 -0.000 0.000 0.295 45 G C -1.311 173.594 174.900 0.008 0.000 1.446 45 G CA -0.513 44.589 45.100 0.004 0.000 0.983 45 G HN 0.490 nan 8.290 nan 0.000 0.520 46 L N 1.276 122.505 121.223 0.009 0.000 2.379 46 L HA 0.447 4.787 4.340 -0.000 0.000 0.269 46 L C 0.697 177.568 176.870 0.002 0.000 1.084 46 L CA -0.652 54.196 54.840 0.012 0.000 0.802 46 L CB 0.309 42.373 42.059 0.008 0.000 1.175 46 L HN 0.824 nan 8.230 nan 0.000 0.448 47 N N 2.137 120.840 118.700 0.005 0.000 2.467 47 N HA -0.179 4.561 4.740 -0.000 0.000 0.294 47 N C -1.462 174.047 175.510 -0.003 0.000 1.361 47 N CA 0.154 53.205 53.050 0.002 0.000 0.665 47 N CB -0.767 37.718 38.487 -0.003 0.000 0.939 47 N HN 0.393 nan 8.380 nan 0.000 0.520 48 L N 2.021 123.241 121.223 -0.004 0.000 2.470 48 L HA 0.573 4.912 4.340 -0.000 0.000 0.268 48 L C -2.229 174.635 176.870 -0.010 0.000 0.964 48 L CA -1.998 52.836 54.840 -0.011 0.000 0.839 48 L CB 2.188 44.234 42.059 -0.020 0.000 1.276 48 L HN 0.099 nan 8.230 nan 0.000 0.403 49 P HA -0.025 nan 4.420 nan 0.000 0.261 49 P C -0.121 177.176 177.300 -0.005 0.000 1.183 49 P CA 0.414 63.514 63.100 -0.001 0.000 0.761 49 P CB 1.950 33.650 31.700 0.000 0.000 0.785 50 S N 2.704 118.407 115.700 0.005 0.000 2.783 50 S HA 0.456 4.926 4.470 -0.000 0.000 0.205 50 S C 1.305 175.924 174.600 0.032 0.000 0.910 50 S CA 1.293 59.500 58.200 0.012 0.000 0.861 50 S CB -0.394 62.819 63.200 0.021 0.000 0.830 50 S HN 0.651 nan 8.310 nan 0.000 0.630 51 G N 1.366 110.191 108.800 0.042 0.000 2.882 51 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.198 51 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.198 51 G C -0.807 174.125 174.900 0.054 0.000 1.977 51 G CA -0.025 45.099 45.100 0.040 0.000 1.541 51 G HN 0.609 nan 8.290 nan 0.000 0.567 52 E N 2.297 122.546 120.200 0.081 0.000 1.944 52 E HA 0.538 4.888 4.350 -0.000 0.000 0.272 52 E C 0.592 177.256 176.600 0.107 0.000 1.195 52 E CA 0.603 57.054 56.400 0.085 0.000 0.926 52 E CB 0.509 30.270 29.700 0.102 0.000 1.051 52 E HN 0.837 nan 8.360 nan 0.000 0.404 53 M N 0.397 120.039 119.600 0.070 0.000 7.311 53 M HA -0.182 4.298 4.480 -0.000 0.000 0.110 53 M C -0.038 176.295 176.300 0.055 0.000 0.480 53 M CA 0.569 55.911 55.300 0.069 0.000 1.311 53 M CB -0.938 31.730 32.600 0.113 0.000 0.422 53 M HN 0.533 nan 8.290 nan 0.000 0.584 54 G N 1.198 110.026 108.800 0.046 0.000 2.624 54 G HA2 0.362 4.322 3.960 -0.000 0.000 0.216 54 G HA3 0.362 4.322 3.960 -0.000 0.000 0.216 54 G C 0.016 174.935 174.900 0.031 0.000 1.274 54 G CA 0.784 45.904 45.100 0.034 0.000 0.856 54 G HN 0.726 nan 8.290 nan 0.000 0.555 55 R N -1.103 119.415 120.500 0.030 0.000 2.831 55 R HA 0.665 5.005 4.340 -0.000 0.000 0.266 55 R C -0.840 175.475 176.300 0.025 0.000 1.051 55 R CA -0.960 55.152 56.100 0.020 0.000 0.943 55 R CB 1.901 32.209 30.300 0.013 0.000 1.228 55 R HN 0.396 nan 8.270 nan 0.000 0.467 56 K N 0.101 120.507 120.400 0.011 0.000 2.644 56 K HA 0.355 4.674 4.320 -0.000 0.000 0.284 56 K C -1.674 174.930 176.600 0.007 0.000 1.023 56 K CA -0.716 55.582 56.287 0.018 0.000 0.809 56 K CB 0.451 32.967 32.500 0.026 0.000 1.504 56 K HN 0.458 nan 8.250 nan 0.000 0.365 57 D N -0.019 120.392 120.400 0.019 0.000 2.299 57 D HA 0.686 5.326 4.640 -0.000 0.000 0.243 57 D C -0.771 175.531 176.300 0.003 0.000 0.982 57 D CA -0.378 53.633 54.000 0.019 0.000 0.924 57 D CB 1.650 42.477 40.800 0.045 0.000 1.238 57 D HN 0.458 nan 8.370 nan 0.000 0.484 58 L N 0.546 121.768 121.223 -0.000 0.000 2.424 58 L HA 0.638 4.978 4.340 -0.000 0.000 0.258 58 L C -1.712 175.159 176.870 0.001 0.000 0.995 58 L CA -0.511 54.322 54.840 -0.012 0.000 0.821 58 L CB 1.814 43.851 42.059 -0.036 0.000 1.383 58 L HN 0.377 nan 8.230 nan 0.000 0.410 59 I N 3.408 123.977 120.570 -0.003 0.000 2.534 59 I HA 0.378 4.548 4.170 -0.000 0.000 0.286 59 I C -1.052 175.053 176.117 -0.020 0.000 1.094 59 I CA -0.632 60.665 61.300 -0.005 0.000 1.055 59 I CB 1.888 39.889 38.000 0.002 0.000 1.225 59 I HN 0.495 nan 8.210 nan 0.000 0.435 60 K N 6.785 127.169 120.400 -0.026 0.000 2.221 60 K HA 0.711 5.031 4.320 -0.000 0.000 0.258 60 K C -1.000 175.566 176.600 -0.057 0.000 0.944 60 K CA -0.709 55.553 56.287 -0.043 0.000 0.823 60 K CB 3.128 35.605 32.500 -0.038 0.000 1.113 60 K HN 0.533 nan 8.250 nan 0.000 0.431 61 I N 1.451 121.969 120.570 -0.087 0.000 2.512 61 I HA 0.234 4.404 4.170 -0.000 0.000 0.287 61 I C -0.844 175.181 176.117 -0.155 0.000 1.069 61 I CA -0.580 60.660 61.300 -0.101 0.000 1.056 61 I CB 1.630 39.575 38.000 -0.091 0.000 1.229 61 I HN 0.643 nan 8.210 nan 0.000 0.429 62 E N 5.944 126.062 120.200 -0.137 0.000 2.398 62 E HA 0.124 4.474 4.350 -0.000 0.000 0.263 62 E C 0.115 176.593 176.600 -0.204 0.000 1.046 62 E CA 0.167 56.468 56.400 -0.166 0.000 0.908 62 E CB 0.413 30.046 29.700 -0.113 0.000 0.963 62 E HN 0.673 nan 8.360 nan 0.000 0.431 63 N N 1.758 120.302 118.700 -0.261 0.000 2.701 63 N HA -0.183 4.557 4.740 -0.000 0.000 0.250 63 N C -1.212 174.115 175.510 -0.305 0.000 1.046 63 N CA 1.346 54.243 53.050 -0.255 0.000 0.733 63 N CB -1.200 37.224 38.487 -0.105 0.000 0.973 63 N HN 0.310 nan 8.380 nan 0.000 0.541 64 T N 0.482 114.727 114.554 -0.515 0.000 3.011 64 T HA 0.582 4.931 4.350 -0.000 0.000 0.303 64 T C -0.384 173.976 174.700 -0.567 0.000 0.997 64 T CA -0.470 61.407 62.100 -0.371 0.000 1.007 64 T CB 0.949 69.697 68.868 -0.201 0.000 1.017 64 T HN 0.035 nan 8.240 nan 0.000 0.443 65 F N 1.752 121.685 119.950 -0.029 0.000 2.541 65 F HA 0.751 5.278 4.527 -0.000 0.000 0.331 65 F C -0.160 175.619 175.800 -0.035 0.000 1.057 65 F CA -1.389 56.593 58.000 -0.030 0.000 0.975 65 F CB 1.290 40.275 39.000 -0.026 0.000 1.246 65 F HN 0.223 nan 8.300 nan 0.000 0.484 66 L N 1.361 122.686 121.223 0.170 0.000 2.385 66 L HA 0.464 4.804 4.340 -0.000 0.000 0.273 66 L C -0.054 176.848 176.870 0.053 0.000 0.990 66 L CA -0.895 53.982 54.840 0.061 0.000 0.821 66 L CB 2.026 44.084 42.059 -0.002 0.000 1.279 66 L HN 0.750 nan 8.230 nan 0.000 0.412 67 S N 0.449 116.165 115.700 0.027 0.000 2.596 67 S HA 0.055 4.525 4.470 -0.000 0.000 0.260 67 S C 0.860 175.462 174.600 0.005 0.000 1.336 67 S CA -0.263 57.946 58.200 0.014 0.000 0.993 67 S CB 1.318 64.523 63.200 0.009 0.000 0.923 67 S HN 0.689 nan 8.310 nan 0.000 0.567 68 E N 0.441 120.642 120.200 0.002 0.000 2.153 68 E HA -0.098 4.252 4.350 -0.000 0.000 0.194 68 E C 1.459 178.058 176.600 -0.002 0.000 0.988 68 E CA 1.571 57.972 56.400 0.000 0.000 0.811 68 E CB -0.351 29.349 29.700 -0.000 0.000 0.746 68 E HN 0.848 nan 8.360 nan 0.000 0.466 69 D N -0.515 119.885 120.400 -0.000 0.000 2.137 69 D HA -0.120 4.520 4.640 -0.000 0.000 0.202 69 D C 1.685 177.978 176.300 -0.010 0.000 0.970 69 D CA 1.024 55.026 54.000 0.004 0.000 0.837 69 D CB -0.006 40.802 40.800 0.013 0.000 0.981 69 D HN 0.151 nan 8.370 nan 0.000 0.475 70 Q N -0.243 119.541 119.800 -0.026 0.000 2.152 70 Q HA -0.134 4.206 4.340 -0.000 0.000 0.206 70 Q C 2.303 178.233 176.000 -0.116 0.000 0.985 70 Q CA 1.266 57.022 55.803 -0.078 0.000 0.863 70 Q CB 0.038 28.735 28.738 -0.067 0.000 0.904 70 Q HN 0.279 nan 8.270 nan 0.000 0.422 71 V N 1.188 121.066 119.914 -0.061 0.000 2.379 71 V HA -0.199 3.921 4.120 -0.000 0.000 0.245 71 V C 1.583 177.660 176.094 -0.029 0.000 1.044 71 V CA 1.686 63.956 62.300 -0.049 0.000 1.036 71 V CB -0.369 31.445 31.823 -0.016 0.000 0.664 71 V HN 0.298 nan 8.190 nan 0.000 0.453 72 D N -0.391 120.002 120.400 -0.011 0.000 2.178 72 D HA -0.155 4.485 4.640 -0.000 0.000 0.201 72 D C 2.274 178.595 176.300 0.036 0.000 0.980 72 D CA 0.792 54.799 54.000 0.012 0.000 0.842 72 D CB -0.198 40.611 40.800 0.014 0.000 0.948 72 D HN 0.331 nan 8.370 nan 0.000 0.472 73 Q N 0.252 120.068 119.800 0.028 0.000 2.325 73 Q HA -0.114 4.226 4.340 -0.000 0.000 0.211 73 Q C 2.354 178.490 176.000 0.227 0.000 0.988 73 Q CA 0.523 56.396 55.803 0.118 0.000 0.887 73 Q CB -0.354 28.396 28.738 0.021 0.000 0.915 73 Q HN 0.450 nan 8.270 nan 0.000 0.440 74 L N -0.527 120.763 121.223 0.110 0.000 2.395 74 L HA -0.035 4.305 4.340 -0.000 0.000 0.218 74 L C 2.305 179.295 176.870 0.200 0.000 1.130 74 L CA 0.406 55.378 54.840 0.221 0.000 0.826 74 L CB -0.661 41.451 42.059 0.088 0.000 0.941 74 L HN 0.063 nan 8.230 nan 0.000 0.451 75 A N 1.896 124.773 122.820 0.095 0.000 1.894 75 A HA -0.247 4.073 4.320 -0.000 0.000 0.220 75 A C 1.929 179.488 177.584 -0.041 0.000 1.237 75 A CA 2.289 54.340 52.037 0.024 0.000 0.660 75 A CB -1.091 17.909 19.000 -0.001 0.000 0.835 75 A HN 0.561 nan 8.150 nan 0.000 0.461 76 L N -4.898 116.226 121.223 -0.165 0.000 2.718 76 L HA 0.346 4.686 4.340 -0.000 0.000 0.242 76 L C 0.925 177.456 176.870 -0.566 0.000 1.203 76 L CA 0.356 54.984 54.840 -0.354 0.000 1.011 76 L CB -0.398 41.410 42.059 -0.419 0.000 1.250 76 L HN 0.350 nan 8.230 nan 0.000 0.437 77 Y N 0.313 120.674 120.300 0.102 0.000 3.087 77 Y HA 0.498 5.048 4.550 -0.000 0.000 0.227 77 Y C 1.426 177.378 175.900 0.085 0.000 1.015 77 Y CA -0.196 57.968 58.100 0.106 0.000 1.399 77 Y CB 0.151 38.692 38.460 0.135 0.000 1.483 77 Y HN 0.090 nan 8.280 nan 0.000 0.420 78 A N 2.111 125.075 122.820 0.241 0.000 3.165 78 A HA 0.392 4.712 4.320 -0.000 0.000 0.331 78 A C -1.947 175.695 177.584 0.097 0.000 1.034 78 A CA -1.224 50.904 52.037 0.152 0.000 0.906 78 A CB -0.301 18.788 19.000 0.148 0.000 1.054 78 A HN 0.110 nan 8.150 nan 0.000 0.484 79 P HA -0.191 nan 4.420 nan 0.000 0.216 79 P C -0.051 177.264 177.300 0.026 0.000 1.154 79 P CA 1.324 64.441 63.100 0.028 0.000 0.865 79 P CB 0.149 31.854 31.700 0.008 0.000 0.789 80 Q N 0.590 120.409 119.800 0.033 0.000 2.322 80 Q HA 0.583 4.923 4.340 -0.000 0.000 0.256 80 Q C 0.054 176.080 176.000 0.044 0.000 0.960 80 Q CA -0.133 55.680 55.803 0.017 0.000 0.934 80 Q CB 1.423 30.170 28.738 0.014 0.000 1.200 80 Q HN 0.204 nan 8.270 nan 0.000 0.435 81 A N 2.014 124.850 122.820 0.026 0.000 2.550 81 A HA 0.621 4.941 4.320 -0.000 0.000 0.295 81 A C -0.982 176.633 177.584 0.053 0.000 1.001 81 A CA -0.759 51.323 52.037 0.075 0.000 0.660 81 A CB 0.988 20.043 19.000 0.091 0.000 1.308 81 A HN 0.524 nan 8.150 nan 0.000 0.426 82 T N -0.147 114.470 114.554 0.105 0.000 2.887 82 T HA 0.702 5.052 4.350 -0.000 0.000 0.288 82 T C -0.831 173.915 174.700 0.076 0.000 1.021 82 T CA -0.741 61.408 62.100 0.082 0.000 1.000 82 T CB 1.766 70.702 68.868 0.113 0.000 1.034 82 T HN 1.181 nan 8.240 nan 0.000 0.467 83 V N 3.154 123.098 119.914 0.051 0.000 2.409 83 V HA 0.379 4.499 4.120 -0.000 0.000 0.290 83 V C -0.711 175.410 176.094 0.046 0.000 1.017 83 V CA -1.008 61.316 62.300 0.040 0.000 0.841 83 V CB 1.291 33.130 31.823 0.026 0.000 1.003 83 V HN 0.832 nan 8.190 nan 0.000 0.426 84 N N 4.283 123.010 118.700 0.046 0.000 2.426 84 N HA 0.304 5.044 4.740 -0.000 0.000 0.257 84 N C -0.155 175.396 175.510 0.069 0.000 1.002 84 N CA -0.458 52.624 53.050 0.053 0.000 0.942 84 N CB 1.967 40.483 38.487 0.047 0.000 1.112 84 N HN 0.577 nan 8.380 nan 0.000 0.499 85 R N 3.150 123.714 120.500 0.105 0.000 2.267 85 R HA 0.346 4.686 4.340 -0.000 0.000 0.319 85 R C -0.584 175.821 176.300 0.174 0.000 1.067 85 R CA -0.080 56.143 56.100 0.206 0.000 0.936 85 R CB 0.335 30.753 30.300 0.197 0.000 1.006 85 R HN 0.519 nan 8.270 nan 0.000 0.452 86 I N 3.457 124.141 120.570 0.189 0.000 2.465 86 I HA 0.253 4.423 4.170 -0.000 0.000 0.291 86 I C -0.880 175.317 176.117 0.134 0.000 1.014 86 I CA -0.678 60.687 61.300 0.109 0.000 1.093 86 I CB 2.159 40.170 38.000 0.019 0.000 1.267 86 I HN 0.649 nan 8.210 nan 0.000 0.431 87 D N 4.306 124.761 120.400 0.092 0.000 2.780 87 D HA 0.337 4.977 4.640 -0.000 0.000 0.242 87 D C -0.496 175.826 176.300 0.035 0.000 1.135 87 D CA -0.330 53.714 54.000 0.072 0.000 0.859 87 D CB 1.116 41.964 40.800 0.080 0.000 1.530 87 D HN 0.452 nan 8.370 nan 0.000 0.493 88 N N 3.029 121.724 118.700 -0.010 0.000 2.642 88 N HA -0.276 4.464 4.740 -0.000 0.000 0.269 88 N C -0.586 175.060 175.510 0.227 0.000 1.073 88 N CA 0.844 53.948 53.050 0.090 0.000 0.748 88 N CB -0.897 37.685 38.487 0.158 0.000 0.894 88 N HN 0.568 nan 8.380 nan 0.000 0.548 89 Y N -3.787 116.530 120.300 0.028 0.000 4.604 89 Y HA -0.356 4.194 4.550 -0.000 0.000 0.217 89 Y C 0.767 176.680 175.900 0.023 0.000 1.048 89 Y CA 1.465 59.577 58.100 0.020 0.000 1.873 89 Y CB -1.674 36.795 38.460 0.014 0.000 1.614 89 Y HN 0.549 nan 8.280 nan 0.000 0.610 90 E N -0.830 119.450 120.200 0.133 0.000 2.238 90 E HA 0.634 4.983 4.350 -0.000 0.000 0.267 90 E C -0.802 175.839 176.600 0.069 0.000 0.887 90 E CA -0.907 55.552 56.400 0.098 0.000 0.769 90 E CB 1.598 31.353 29.700 0.091 0.000 1.187 90 E HN -0.023 nan 8.360 nan 0.000 0.416 91 V N 4.573 124.523 119.914 0.060 0.000 2.450 91 V HA 0.024 4.143 4.120 -0.000 0.000 0.281 91 V C 0.382 176.505 176.094 0.050 0.000 1.019 91 V CA 0.235 62.567 62.300 0.054 0.000 1.062 91 V CB 0.761 32.613 31.823 0.048 0.000 0.979 91 V HN 0.625 nan 8.190 nan 0.000 0.477 92 V N 3.470 123.416 119.914 0.053 0.000 3.214 92 V HA 0.628 4.748 4.120 -0.000 0.000 0.330 92 V C 0.767 176.877 176.094 0.027 0.000 1.403 92 V CA 0.459 62.782 62.300 0.038 0.000 1.143 92 V CB -0.090 31.754 31.823 0.035 0.000 1.098 92 V HN 1.037 nan 8.190 nan 0.000 0.463 93 G N 1.380 110.201 108.800 0.036 0.000 2.270 93 G HA2 0.461 4.421 3.960 -0.000 0.000 0.295 93 G HA3 0.461 4.421 3.960 -0.000 0.000 0.295 93 G C -1.372 173.551 174.900 0.038 0.000 1.732 93 G CA -0.768 44.349 45.100 0.028 0.000 0.909 93 G HN 0.368 nan 8.290 nan 0.000 0.730 94 K N -0.007 120.411 120.400 0.030 0.000 2.371 94 K HA 0.894 5.214 4.320 -0.000 0.000 0.251 94 K C -0.088 176.527 176.600 0.025 0.000 0.934 94 K CA -0.550 55.758 56.287 0.034 0.000 0.798 94 K CB 2.109 34.629 32.500 0.034 0.000 1.204 94 K HN 0.645 nan 8.250 nan 0.000 0.427 95 S N 2.024 117.740 115.700 0.027 0.000 2.671 95 S HA 0.693 5.163 4.470 -0.000 0.000 0.299 95 S C -1.083 173.526 174.600 0.016 0.000 1.116 95 S CA -1.121 57.090 58.200 0.018 0.000 0.912 95 S CB 1.485 64.696 63.200 0.019 0.000 1.130 95 S HN 0.700 nan 8.310 nan 0.000 0.501 96 R N 0.415 120.921 120.500 0.009 0.000 2.548 96 R HA 0.465 4.804 4.340 -0.000 0.000 0.280 96 R C -3.263 173.041 176.300 0.006 0.000 1.061 96 R CA -1.753 54.351 56.100 0.007 0.000 0.915 96 R CB 1.430 31.728 30.300 -0.002 0.000 1.210 96 R HN 0.375 nan 8.270 nan 0.000 0.442 97 P HA -0.001 nan 4.420 nan 0.000 0.258 97 P C -1.145 176.158 177.300 0.005 0.000 1.214 97 P CA 0.314 63.422 63.100 0.013 0.000 0.872 97 P CB 0.491 32.207 31.700 0.027 0.000 0.890 98 S N 3.543 119.245 115.700 0.002 0.000 2.451 98 S HA 0.384 4.854 4.470 -0.000 0.000 0.301 98 S C -0.027 174.571 174.600 -0.003 0.000 1.116 98 S CA -1.070 57.128 58.200 -0.003 0.000 1.093 98 S CB 0.676 63.874 63.200 -0.004 0.000 1.017 98 S HN 0.183 nan 8.310 nan 0.000 0.482 99 L N 4.359 125.576 121.223 -0.011 0.000 2.693 99 L HA 0.148 4.488 4.340 -0.000 0.000 0.292 99 L C -1.808 175.061 176.870 -0.002 0.000 1.243 99 L CA 0.081 54.912 54.840 -0.015 0.000 0.903 99 L CB -0.208 41.835 42.059 -0.028 0.000 1.160 99 L HN 0.615 nan 8.230 nan 0.000 0.496 100 P HA 0.198 nan 4.420 nan 0.000 0.283 100 P C -0.161 177.152 177.300 0.021 0.000 1.271 100 P CA -0.554 62.559 63.100 0.021 0.000 0.841 100 P CB 0.972 32.697 31.700 0.042 0.000 1.122 101 E N -0.012 120.202 120.200 0.023 0.000 2.072 101 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 101 E C 0.784 177.407 176.600 0.038 0.000 0.985 101 E CA 1.060 57.473 56.400 0.022 0.000 0.801 101 E CB 0.175 29.884 29.700 0.015 0.000 0.750 101 E HN 0.446 nan 8.360 nan 0.000 0.452 102 R N -0.358 120.174 120.500 0.053 0.000 2.739 102 R HA 0.538 4.878 4.340 -0.000 0.000 0.271 102 R C -1.241 175.130 176.300 0.118 0.000 1.010 102 R CA -0.704 55.447 56.100 0.084 0.000 0.897 102 R CB 0.914 31.246 30.300 0.054 0.000 1.236 102 R HN -0.143 nan 8.270 nan 0.000 0.466 103 I N 1.794 122.474 120.570 0.183 0.000 2.382 103 I HA 0.327 4.497 4.170 -0.000 0.000 0.286 103 I C -1.010 175.259 176.117 0.253 0.000 1.002 103 I CA -0.902 60.532 61.300 0.223 0.000 1.135 103 I CB 1.930 40.073 38.000 0.239 0.000 1.288 103 I HN 0.498 nan 8.210 nan 0.000 0.448 104 D N 4.485 125.000 120.400 0.193 0.000 2.272 104 D HA 0.204 4.844 4.640 -0.000 0.000 0.247 104 D C 0.041 176.435 176.300 0.157 0.000 0.990 104 D CA -0.311 53.779 54.000 0.150 0.000 0.931 104 D CB 0.924 41.778 40.800 0.089 0.000 1.195 104 D HN 0.608 nan 8.370 nan 0.000 0.477 105 N N -0.371 118.403 118.700 0.124 0.000 2.745 105 N HA -0.238 4.502 4.740 -0.000 0.000 0.271 105 N C 0.345 175.916 175.510 0.101 0.000 0.960 105 N CA 1.196 54.311 53.050 0.108 0.000 0.833 105 N CB -1.212 37.322 38.487 0.078 0.000 0.919 105 N HN 0.262 nan 8.380 nan 0.000 0.566 106 V N -5.636 114.348 119.914 0.117 0.000 3.157 106 V HA 0.350 4.469 4.120 -0.000 0.000 0.253 106 V C 0.441 176.556 176.094 0.035 0.000 1.637 106 V CA -0.300 62.015 62.300 0.025 0.000 1.058 106 V CB 0.001 31.779 31.823 -0.075 0.000 0.917 106 V HN 0.203 nan 8.190 nan 0.000 0.417 107 L N 1.196 122.507 121.223 0.146 0.000 2.358 107 L HA 0.775 5.115 4.340 -0.000 0.000 0.268 107 L C -0.559 176.459 176.870 0.246 0.000 1.032 107 L CA -1.048 53.867 54.840 0.123 0.000 0.805 107 L CB 1.931 43.984 42.059 -0.009 0.000 1.253 107 L HN -0.005 nan 8.230 nan 0.000 0.452 108 V N 0.171 120.179 119.914 0.157 0.000 2.540 108 V HA 0.182 4.302 4.120 -0.000 0.000 0.302 108 V C -0.164 176.090 176.094 0.266 0.000 1.035 108 V CA -0.791 61.649 62.300 0.234 0.000 0.873 108 V CB 1.931 33.829 31.823 0.124 0.000 0.992 108 V HN 0.898 nan 8.190 nan 0.000 0.428 109 C N 8.487 128.039 119.300 0.420 0.000 2.648 109 C HA 0.234 4.694 4.460 -0.000 0.000 0.415 109 C C -0.029 175.019 174.990 0.098 0.000 1.366 109 C CA -0.784 58.405 59.018 0.286 0.000 1.756 109 C CB 0.321 28.165 27.740 0.174 0.000 2.549 109 C HN 0.846 nan 8.230 nan 0.000 0.597 110 P HA -0.088 nan 4.420 nan 0.000 0.229 110 P C 0.108 177.325 177.300 -0.139 0.000 1.160 110 P CA 0.802 63.705 63.100 -0.327 0.000 0.777 110 P CB -0.201 31.128 31.700 -0.619 0.000 0.814 111 N N 1.274 119.940 118.700 -0.056 0.000 2.406 111 N HA -0.005 4.735 4.740 -0.000 0.000 0.265 111 N C 1.161 176.845 175.510 0.290 0.000 1.203 111 N CA 0.247 53.415 53.050 0.198 0.000 0.945 111 N CB 0.238 38.925 38.487 0.335 0.000 1.165 111 N HN -0.053 nan 8.380 nan 0.000 0.485 112 S N 2.882 118.685 115.700 0.172 0.000 2.419 112 S HA -0.201 4.269 4.470 -0.000 0.000 0.235 112 S C 1.286 176.003 174.600 0.195 0.000 1.019 112 S CA 1.026 59.298 58.200 0.120 0.000 0.982 112 S CB -0.286 62.929 63.200 0.025 0.000 0.789 112 S HN 0.652 nan 8.310 nan 0.000 0.490 113 N N 0.451 119.247 118.700 0.160 0.000 2.322 113 N HA 0.153 4.893 4.740 -0.000 0.000 0.216 113 N C -0.412 175.159 175.510 0.103 0.000 1.144 113 N CA -0.246 52.875 53.050 0.119 0.000 0.830 113 N CB -0.160 38.378 38.487 0.085 0.000 1.034 113 N HN 0.525 nan 8.380 nan 0.000 0.484 114 C N 0.041 119.409 119.300 0.114 0.000 2.527 114 C HA 0.294 4.754 4.460 -0.000 0.000 0.396 114 C C 2.088 177.002 174.990 -0.127 0.000 1.289 114 C CA -0.833 58.163 59.018 -0.036 0.000 2.047 114 C CB -0.847 26.799 27.740 -0.156 0.000 2.568 114 C HN 0.499 nan 8.230 nan 0.000 0.573 115 I N 4.493 124.980 120.570 -0.138 0.000 2.700 115 I HA -0.101 4.069 4.170 -0.000 0.000 0.261 115 I C 2.433 178.364 176.117 -0.310 0.000 1.219 115 I CA 2.104 63.293 61.300 -0.185 0.000 1.463 115 I CB -0.037 37.851 38.000 -0.186 0.000 1.092 115 I HN 0.894 nan 8.210 nan 0.000 0.452 116 S N -1.087 114.350 115.700 -0.438 0.000 2.419 116 S HA -0.239 4.231 4.470 -0.000 0.000 0.233 116 S C 1.919 176.356 174.600 -0.272 0.000 1.016 116 S CA 1.391 59.315 58.200 -0.460 0.000 0.974 116 S CB -1.090 61.878 63.200 -0.387 0.000 0.786 116 S HN 0.651 nan 8.310 nan 0.000 0.492 117 H N 1.249 120.272 119.070 -0.079 0.000 2.428 117 H HA 0.306 4.862 4.556 -0.000 0.000 0.296 117 H C 2.324 177.620 175.328 -0.053 0.000 1.062 117 H CA 0.964 56.983 56.048 -0.048 0.000 1.350 117 H CB -0.078 29.667 29.762 -0.028 0.000 1.403 117 H HN 0.602 nan 8.280 nan 0.000 0.533 118 A N 0.170 123.009 122.820 0.032 0.000 2.115 118 A HA 0.058 4.378 4.320 -0.000 0.000 0.211 118 A C 0.777 178.339 177.584 -0.037 0.000 1.169 118 A CA 0.128 52.165 52.037 0.000 0.000 0.787 118 A CB 0.556 19.554 19.000 -0.004 0.000 0.858 118 A HN 0.120 nan 8.150 nan 0.000 0.474 119 E N 0.264 120.414 120.200 -0.084 0.000 2.232 119 E HA 0.326 4.676 4.350 -0.000 0.000 0.264 119 E C -2.556 173.994 176.600 -0.083 0.000 0.973 119 E CA -2.167 54.178 56.400 -0.092 0.000 0.849 119 E CB 0.569 30.187 29.700 -0.136 0.000 1.198 119 E HN 0.051 nan 8.360 nan 0.000 0.407 120 P HA 0.082 nan 4.420 nan 0.000 0.237 120 P C -0.503 176.772 177.300 -0.042 0.000 1.788 120 P CA -0.001 63.076 63.100 -0.039 0.000 1.061 120 P CB -0.315 31.370 31.700 -0.025 0.000 1.967 121 V N -1.582 118.297 119.914 -0.060 0.000 2.925 121 V HA 0.579 4.699 4.120 -0.000 0.000 0.311 121 V C -0.068 176.031 176.094 0.009 0.000 1.104 121 V CA -0.958 61.324 62.300 -0.030 0.000 0.954 121 V CB 1.877 33.636 31.823 -0.107 0.000 1.022 121 V HN 0.089 nan 8.190 nan 0.000 0.427 122 S N 2.597 118.333 115.700 0.061 0.000 2.565 122 S HA 0.502 4.972 4.470 -0.000 0.000 0.276 122 S C 0.612 175.270 174.600 0.097 0.000 1.326 122 S CA 0.073 58.312 58.200 0.065 0.000 1.045 122 S CB 1.090 64.326 63.200 0.059 0.000 0.918 122 S HN 1.481 nan 8.310 nan 0.000 0.505 123 S N 1.846 117.581 115.700 0.059 0.000 2.596 123 S HA 0.563 5.033 4.470 -0.000 0.000 0.260 123 S C 0.007 174.525 174.600 -0.136 0.000 1.336 123 S CA -0.487 57.698 58.200 -0.025 0.000 0.993 123 S CB 0.941 64.164 63.200 0.040 0.000 0.923 123 S HN 0.723 nan 8.310 nan 0.000 0.567 124 S N 0.507 115.891 115.700 -0.526 0.000 2.586 124 S HA 0.575 5.045 4.470 -0.000 0.000 0.296 124 S C -2.001 172.163 174.600 -0.728 0.000 1.120 124 S CA -0.850 57.099 58.200 -0.417 0.000 0.927 124 S CB -0.092 62.933 63.200 -0.292 0.000 1.114 124 S HN 0.631 nan 8.310 nan 0.000 0.453 125 F N 2.274 122.230 119.950 0.011 0.000 2.578 125 F HA 0.806 5.333 4.527 -0.000 0.000 0.311 125 F C 0.441 176.250 175.800 0.015 0.000 1.094 125 F CA -0.698 57.317 58.000 0.025 0.000 0.923 125 F CB 1.939 40.977 39.000 0.064 0.000 1.230 125 F HN 0.732 nan 8.300 nan 0.000 0.450 126 A N 1.726 124.654 122.820 0.180 0.000 2.316 126 A HA 0.765 5.085 4.320 -0.000 0.000 0.284 126 A C -0.769 176.880 177.584 0.108 0.000 1.115 126 A CA -0.552 51.545 52.037 0.100 0.000 0.812 126 A CB 0.652 19.681 19.000 0.050 0.000 1.064 126 A HN 0.578 nan 8.150 nan 0.000 0.489 127 V N 2.623 122.577 119.914 0.066 0.000 2.547 127 V HA 0.810 4.930 4.120 -0.000 0.000 0.299 127 V C 0.190 176.289 176.094 0.009 0.000 1.040 127 V CA -0.468 61.853 62.300 0.035 0.000 0.913 127 V CB 1.334 33.169 31.823 0.019 0.000 0.992 127 V HN 1.155 nan 8.190 nan 0.000 0.449 128 R N 2.816 123.310 120.500 -0.010 0.000 2.664 128 R HA 0.516 4.856 4.340 -0.000 0.000 0.266 128 R C -1.632 174.644 176.300 -0.039 0.000 1.046 128 R CA -1.036 55.052 56.100 -0.019 0.000 0.885 128 R CB 1.741 32.036 30.300 -0.008 0.000 1.254 128 R HN 0.572 nan 8.270 nan 0.000 0.465 129 K N 3.224 123.598 120.400 -0.042 0.000 2.183 129 K HA 0.391 4.710 4.320 -0.000 0.000 0.274 129 K C -0.705 175.874 176.600 -0.035 0.000 1.009 129 K CA -0.693 55.562 56.287 -0.053 0.000 0.888 129 K CB 2.766 35.234 32.500 -0.053 0.000 1.078 129 K HN 0.823 nan 8.250 nan 0.000 0.459 130 R N 1.535 122.016 120.500 -0.032 0.000 1.806 130 R HA 0.236 4.575 4.340 -0.000 0.000 0.156 130 R C 1.322 177.612 176.300 -0.017 0.000 1.954 130 R CA 0.811 56.900 56.100 -0.020 0.000 1.548 130 R CB -0.049 30.243 30.300 -0.013 0.000 1.149 130 R HN 0.789 nan 8.270 nan 0.000 0.478 131 A N 0.306 123.118 122.820 -0.012 0.000 3.909 131 A HA 0.098 4.418 4.320 -0.000 0.000 0.180 131 A C 0.621 178.197 177.584 -0.013 0.000 1.812 131 A CA 0.179 52.210 52.037 -0.009 0.000 1.557 131 A CB -0.710 18.289 19.000 -0.002 0.000 1.216 131 A HN 0.566 nan 8.150 nan 0.000 0.386 132 N N 0.490 119.186 118.700 -0.006 0.000 2.466 132 N HA 0.145 4.885 4.740 -0.000 0.000 0.251 132 N C -1.314 174.189 175.510 -0.011 0.000 1.164 132 N CA 0.027 53.072 53.050 -0.008 0.000 0.888 132 N CB -0.038 38.451 38.487 0.003 0.000 1.177 132 N HN 0.520 nan 8.380 nan 0.000 0.498 133 D N -0.101 120.282 120.400 -0.028 0.000 2.615 133 D HA 0.272 4.911 4.640 -0.000 0.000 0.267 133 D C -0.899 175.337 176.300 -0.106 0.000 1.236 133 D CA -0.688 53.282 54.000 -0.050 0.000 0.839 133 D CB 1.772 42.588 40.800 0.027 0.000 1.380 133 D HN 0.134 nan 8.370 nan 0.000 0.433 134 I N -0.633 119.804 120.570 -0.222 0.000 2.377 134 I HA 0.886 5.056 4.170 -0.000 0.000 0.293 134 I C -0.613 175.452 176.117 -0.086 0.000 0.987 134 I CA -0.944 60.238 61.300 -0.198 0.000 1.185 134 I CB 1.794 39.602 38.000 -0.321 0.000 1.341 134 I HN 0.374 nan 8.210 nan 0.000 0.455 135 A N 7.482 130.286 122.820 -0.028 0.000 2.312 135 A HA 0.789 5.109 4.320 -0.000 0.000 0.326 135 A C -0.613 177.001 177.584 0.050 0.000 1.172 135 A CA -0.708 51.345 52.037 0.027 0.000 0.821 135 A CB 1.024 20.034 19.000 0.015 0.000 1.166 135 A HN 0.822 nan 8.150 nan 0.000 0.493 136 L N 2.444 123.727 121.223 0.101 0.000 2.298 136 L HA 0.438 4.778 4.340 -0.000 0.000 0.284 136 L C 0.198 177.234 176.870 0.277 0.000 1.013 136 L CA -0.374 54.552 54.840 0.144 0.000 0.824 136 L CB 1.482 43.536 42.059 -0.009 0.000 1.221 136 L HN 0.751 nan 8.230 nan 0.000 0.418 137 K N 3.289 123.846 120.400 0.262 0.000 2.240 137 K HA 0.272 4.591 4.320 -0.000 0.000 0.271 137 K C -0.602 176.182 176.600 0.307 0.000 1.018 137 K CA -0.547 55.884 56.287 0.240 0.000 0.874 137 K CB 1.467 34.030 32.500 0.105 0.000 1.098 137 K HN 0.666 nan 8.250 nan 0.000 0.458 138 C N 5.552 125.067 119.300 0.360 0.000 2.629 138 C HA 0.089 4.549 4.460 -0.000 0.000 0.410 138 C C 1.810 176.762 174.990 -0.063 0.000 1.339 138 C CA -0.107 58.984 59.018 0.122 0.000 1.810 138 C CB -0.432 27.443 27.740 0.224 0.000 2.549 138 C HN 1.142 nan 8.230 nan 0.000 0.589 139 K N 3.626 123.858 120.400 -0.280 0.000 2.152 139 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 139 K C 0.804 177.180 176.600 -0.373 0.000 1.048 139 K CA 2.178 58.241 56.287 -0.373 0.000 0.933 139 K CB -0.157 31.983 32.500 -0.601 0.000 0.721 139 K HN 0.884 nan 8.250 nan 0.000 0.447 140 Y N 0.240 120.475 120.300 -0.108 0.000 2.159 140 Y HA -0.106 4.444 4.550 -0.000 0.000 0.285 140 Y C 2.730 178.609 175.900 -0.035 0.000 1.106 140 Y CA 0.988 59.040 58.100 -0.080 0.000 1.095 140 Y CB -0.848 37.541 38.460 -0.119 0.000 1.015 140 Y HN 0.365 nan 8.280 nan 0.000 0.491 141 C N -0.117 119.283 119.300 0.166 0.000 2.562 141 C HA 0.171 4.631 4.460 -0.000 0.000 0.266 141 C C 1.046 176.098 174.990 0.104 0.000 1.382 141 C CA 0.131 59.225 59.018 0.127 0.000 1.742 141 C CB -1.360 26.468 27.740 0.147 0.000 1.812 141 C HN 0.703 nan 8.230 nan 0.000 0.559 142 E N -0.791 119.462 120.200 0.088 0.000 3.547 142 E HA -0.267 4.082 4.350 -0.000 0.000 0.300 142 E C -0.045 176.586 176.600 0.052 0.000 0.857 142 E CA 1.078 57.511 56.400 0.055 0.000 1.039 142 E CB -1.084 28.632 29.700 0.026 0.000 1.524 142 E HN 0.728 nan 8.360 nan 0.000 0.457 143 K N 1.291 121.750 120.400 0.099 0.000 2.270 143 K HA 0.247 4.567 4.320 -0.000 0.000 0.276 143 K C -0.088 176.415 176.600 -0.161 0.000 1.023 143 K CA 0.089 56.352 56.287 -0.041 0.000 0.955 143 K CB 0.913 33.444 32.500 0.052 0.000 0.975 143 K HN 0.109 nan 8.250 nan 0.000 0.471 144 E N 2.421 122.352 120.200 -0.449 0.000 2.179 144 E HA 0.402 4.752 4.350 -0.000 0.000 0.275 144 E C -1.266 174.892 176.600 -0.736 0.000 0.945 144 E CA -0.619 55.570 56.400 -0.352 0.000 0.792 144 E CB 0.609 30.214 29.700 -0.157 0.000 1.125 144 E HN 0.290 nan 8.360 nan 0.000 0.397 145 F N 1.014 120.994 119.950 0.050 0.000 2.599 145 F HA 0.283 4.810 4.527 -0.000 0.000 0.311 145 F C 0.068 175.879 175.800 0.017 0.000 1.076 145 F CA -1.146 56.870 58.000 0.026 0.000 0.937 145 F CB 1.814 40.822 39.000 0.013 0.000 1.282 145 F HN 0.337 nan 8.300 nan 0.000 0.460 146 S N 0.972 116.796 115.700 0.206 0.000 2.531 146 S HA 0.061 4.531 4.470 -0.000 0.000 0.279 146 S C 1.245 175.953 174.600 0.179 0.000 1.305 146 S CA -0.311 57.994 58.200 0.175 0.000 1.058 146 S CB 0.286 63.570 63.200 0.140 0.000 0.899 146 S HN 0.860 nan 8.310 nan 0.000 0.493 147 H N 3.843 122.901 119.070 -0.020 0.000 2.472 147 H HA -0.195 4.361 4.556 -0.000 0.000 0.296 147 H C 1.162 176.453 175.328 -0.062 0.000 1.120 147 H CA 2.159 58.162 56.048 -0.076 0.000 1.250 147 H CB -0.955 28.743 29.762 -0.105 0.000 1.366 147 H HN 0.694 nan 8.280 nan 0.000 0.524 148 N N 1.044 119.468 118.700 -0.459 0.000 2.149 148 N HA -0.116 4.624 4.740 -0.000 0.000 0.188 148 N C 2.245 177.643 175.510 -0.187 0.000 1.019 148 N CA 2.243 55.039 53.050 -0.422 0.000 0.857 148 N CB -0.104 38.230 38.487 -0.255 0.000 0.997 148 N HN 0.549 nan 8.380 nan 0.000 0.426 149 V N -1.097 118.763 119.914 -0.091 0.000 2.379 149 V HA 0.072 4.192 4.120 -0.000 0.000 0.243 149 V C 1.360 177.381 176.094 -0.122 0.000 1.035 149 V CA 0.329 62.590 62.300 -0.065 0.000 1.035 149 V CB -0.890 30.943 31.823 0.016 0.000 0.673 149 V HN -0.151 nan 8.190 nan 0.000 0.457 150 V N 4.472 124.292 119.914 -0.157 0.000 2.506 150 V HA 0.151 4.271 4.120 -0.000 0.000 0.296 150 V C 0.289 176.269 176.094 -0.191 0.000 1.004 150 V CA 0.959 63.103 62.300 -0.259 0.000 1.150 150 V CB -0.786 30.806 31.823 -0.385 0.000 0.911 150 V HN 0.625 nan 8.190 nan 0.000 0.476 151 L N 4.490 125.624 121.223 -0.148 0.000 2.422 151 L HA 1.005 5.345 4.340 -0.000 0.000 0.263 151 L C 1.167 177.995 176.870 -0.069 0.000 1.110 151 L CA -0.086 54.696 54.840 -0.097 0.000 1.065 151 L CB 0.281 42.292 42.059 -0.080 0.000 1.701 151 L HN 0.485 nan 8.230 nan 0.000 0.548 152 A N 0.698 123.480 122.820 -0.063 0.000 3.013 152 A HA -0.045 4.275 4.320 -0.000 0.000 0.537 152 A C 0.710 178.266 177.584 -0.048 0.000 0.599 152 A CA 2.022 54.020 52.037 -0.065 0.000 1.981 152 A CB -1.300 17.662 19.000 -0.063 0.000 1.013 152 A HN 1.733 nan 8.150 nan 0.000 0.628 153 N N 0.000 118.674 118.700 -0.043 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.035 53.050 -0.026 0.000 0.885 153 N CB 0.000 38.490 38.487 0.005 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667