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 1z7q_1_Y DATA FIRST_RESID 1 DATA SEQUENCE MDIILGIRVQ DSVILASSKA VTRGISVLKD SDDKTRQLSP HTLMSFAGEA DATA SEQUENCE GDTVQFAEYI QANIQLYSIR EDYELSPQAV SSFVRQELAK SIRSRRPYQV DATA SEQUENCE NVLIGGYDKK KNKPELYQID YLGTKVELPY GAHGYSGFYT FSLLDHHYRP DATA SEQUENCE DMTTEEGLDL LKLCVQELEK RMPMDFKGVI VKIVDKDGIR QVDDFQAQ 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.365 176.300 0.108 0.000 1.140 1 M CA 0.000 55.376 55.300 0.126 0.000 0.988 1 M CB 0.000 32.674 32.600 0.123 0.000 1.302 2 D N 1.478 121.930 120.400 0.087 0.000 2.423 2 D HA 0.495 5.135 4.640 -0.000 0.000 0.255 2 D C -0.735 175.584 176.300 0.032 0.000 1.174 2 D CA -0.056 53.985 54.000 0.067 0.000 1.008 2 D CB 1.072 41.915 40.800 0.073 0.000 1.101 2 D HN 0.416 nan 8.370 nan 0.000 0.516 3 I N 1.258 121.810 120.570 -0.030 0.000 2.336 3 I HA 0.202 4.372 4.170 -0.000 0.000 0.292 3 I C -0.401 175.686 176.117 -0.050 0.000 0.991 3 I CA -0.474 60.766 61.300 -0.100 0.000 1.227 3 I CB 1.147 38.952 38.000 -0.325 0.000 1.366 3 I HN 0.017 nan 8.210 nan 0.000 0.466 4 I N 8.063 128.629 120.570 -0.006 0.000 2.517 4 I HA 0.408 4.577 4.170 -0.000 0.000 0.280 4 I C -0.366 175.766 176.117 0.025 0.000 1.061 4 I CA -0.217 61.101 61.300 0.030 0.000 1.091 4 I CB 1.290 39.365 38.000 0.125 0.000 1.205 4 I HN 0.399 nan 8.210 nan 0.000 0.459 5 L N 4.492 125.719 121.223 0.006 0.000 2.303 5 L HA 1.003 5.343 4.340 -0.000 0.000 0.266 5 L C 0.301 177.199 176.870 0.046 0.000 1.011 5 L CA -0.706 54.151 54.840 0.028 0.000 0.818 5 L CB 2.563 44.628 42.059 0.009 0.000 1.326 5 L HN 0.648 nan 8.230 nan 0.000 0.435 6 G N 1.503 110.346 108.800 0.072 0.000 2.733 6 G HA2 0.578 4.538 3.960 -0.000 0.000 0.297 6 G HA3 0.578 4.538 3.960 -0.000 0.000 0.297 6 G C -2.041 172.917 174.900 0.097 0.000 1.452 6 G CA -0.357 44.787 45.100 0.074 0.000 0.940 6 G HN 0.661 nan 8.290 nan 0.000 0.547 7 I N 0.809 121.440 120.570 0.102 0.000 2.644 7 I HA 0.748 4.918 4.170 -0.000 0.000 0.291 7 I C -0.720 175.479 176.117 0.136 0.000 1.180 7 I CA -1.203 60.176 61.300 0.131 0.000 1.040 7 I CB 2.124 40.217 38.000 0.154 0.000 1.255 7 I HN 0.687 nan 8.210 nan 0.000 0.422 8 R N 7.099 127.678 120.500 0.131 0.000 2.368 8 R HA 0.734 5.074 4.340 -0.000 0.000 0.302 8 R C -0.880 175.577 176.300 0.261 0.000 1.002 8 R CA -0.386 55.797 56.100 0.138 0.000 0.929 8 R CB 1.621 31.952 30.300 0.052 0.000 1.073 8 R HN 0.641 nan 8.270 nan 0.000 0.464 9 V N 1.186 121.215 119.914 0.192 0.000 5.546 9 V HA 0.321 4.441 4.120 -0.000 0.000 0.279 9 V C 1.231 177.387 176.094 0.103 0.000 1.521 9 V CA -0.273 62.128 62.300 0.168 0.000 0.732 9 V CB 0.144 32.040 31.823 0.123 0.000 1.397 9 V HN 0.799 nan 8.190 nan 0.000 0.420 10 Q N 1.207 121.045 119.800 0.064 0.000 1.967 10 Q HA -0.092 4.248 4.340 -0.000 0.000 0.202 10 Q C 0.380 176.428 176.000 0.079 0.000 0.985 10 Q CA 2.743 58.576 55.803 0.050 0.000 0.839 10 Q CB -0.466 28.293 28.738 0.035 0.000 0.906 10 Q HN 0.913 nan 8.270 nan 0.000 0.423 11 D N -0.407 120.063 120.400 0.117 0.000 2.772 11 D HA 0.389 5.029 4.640 -0.000 0.000 0.326 11 D C -1.564 174.907 176.300 0.286 0.000 1.207 11 D CA 0.167 54.291 54.000 0.208 0.000 0.777 11 D CB 0.902 41.833 40.800 0.219 0.000 1.169 11 D HN 0.300 nan 8.370 nan 0.000 0.506 12 S N -1.724 114.112 115.700 0.227 0.000 2.707 12 S HA 0.453 4.923 4.470 -0.000 0.000 0.270 12 S C -1.588 173.107 174.600 0.158 0.000 1.031 12 S CA -0.973 57.364 58.200 0.229 0.000 0.866 12 S CB 0.824 64.122 63.200 0.163 0.000 1.114 12 S HN -0.050 nan 8.310 nan 0.000 0.465 13 V N 1.282 121.285 119.914 0.148 0.000 2.769 13 V HA 0.672 4.792 4.120 -0.000 0.000 0.312 13 V C -0.580 175.579 176.094 0.108 0.000 1.061 13 V CA -0.715 61.654 62.300 0.115 0.000 0.931 13 V CB 1.684 33.567 31.823 0.099 0.000 1.010 13 V HN 0.888 nan 8.190 nan 0.000 0.433 14 I N 4.236 124.868 120.570 0.103 0.000 2.509 14 I HA 0.518 4.688 4.170 -0.000 0.000 0.293 14 I C -1.012 175.155 176.117 0.083 0.000 1.020 14 I CA -0.525 60.834 61.300 0.098 0.000 1.088 14 I CB 1.904 39.972 38.000 0.114 0.000 1.267 14 I HN 0.301 nan 8.210 nan 0.000 0.430 15 L N 5.684 126.947 121.223 0.067 0.000 2.356 15 L HA 0.741 5.081 4.340 -0.000 0.000 0.277 15 L C -0.294 176.589 176.870 0.022 0.000 0.996 15 L CA -0.660 54.207 54.840 0.045 0.000 0.822 15 L CB 1.930 44.010 42.059 0.035 0.000 1.256 15 L HN 0.617 nan 8.230 nan 0.000 0.413 16 A N 2.178 125.000 122.820 0.005 0.000 2.330 16 A HA 0.878 5.198 4.320 -0.000 0.000 0.327 16 A C -0.500 177.052 177.584 -0.053 0.000 1.155 16 A CA -0.445 51.570 52.037 -0.037 0.000 0.803 16 A CB 1.319 20.285 19.000 -0.056 0.000 1.208 16 A HN 0.612 nan 8.150 nan 0.000 0.477 17 S N 1.118 116.777 115.700 -0.068 0.000 2.706 17 S HA 0.395 4.865 4.470 -0.000 0.000 0.270 17 S C -0.141 174.432 174.600 -0.044 0.000 1.163 17 S CA -0.269 57.891 58.200 -0.067 0.000 1.042 17 S CB 1.133 64.279 63.200 -0.090 0.000 1.079 17 S HN 1.613 nan 8.310 nan 0.000 0.474 18 S N 2.771 118.453 115.700 -0.029 0.000 2.542 18 S HA 0.021 4.491 4.470 -0.000 0.000 0.287 18 S C 0.724 175.361 174.600 0.062 0.000 1.315 18 S CA 0.167 58.411 58.200 0.073 0.000 1.037 18 S CB 0.368 63.631 63.200 0.106 0.000 0.822 18 S HN 0.728 nan 8.310 nan 0.000 0.513 19 K N 1.478 121.930 120.400 0.087 0.000 2.352 19 K HA 0.259 4.579 4.320 -0.000 0.000 0.194 19 K C 0.968 177.598 176.600 0.050 0.000 1.038 19 K CA 0.499 56.815 56.287 0.048 0.000 1.023 19 K CB 0.070 32.588 32.500 0.030 0.000 0.840 19 K HN 0.747 nan 8.250 nan 0.000 0.519 20 A N 1.443 124.305 122.820 0.069 0.000 2.366 20 A HA 0.393 4.713 4.320 -0.000 0.000 0.249 20 A C -0.255 177.366 177.584 0.061 0.000 1.084 20 A CA -0.163 51.908 52.037 0.056 0.000 0.794 20 A CB 0.685 19.719 19.000 0.056 0.000 1.034 20 A HN -0.021 nan 8.150 nan 0.000 0.491 21 V N 1.573 121.517 119.914 0.050 0.000 2.569 21 V HA 0.519 4.639 4.120 -0.000 0.000 0.301 21 V C -0.430 175.690 176.094 0.042 0.000 1.044 21 V CA -0.322 62.010 62.300 0.053 0.000 0.874 21 V CB 2.028 33.883 31.823 0.053 0.000 1.002 21 V HN 1.073 nan 8.190 nan 0.000 0.424 22 T N 2.953 117.533 114.554 0.043 0.000 2.812 22 T HA 0.614 4.964 4.350 -0.000 0.000 0.282 22 T C -0.479 174.239 174.700 0.029 0.000 0.990 22 T CA -0.910 61.210 62.100 0.033 0.000 0.960 22 T CB 1.948 70.837 68.868 0.034 0.000 0.948 22 T HN 0.343 nan 8.240 nan 0.000 0.438 23 R N 2.236 122.749 120.500 0.023 0.000 2.287 23 R HA 0.575 4.915 4.340 -0.000 0.000 0.316 23 R C 1.241 177.550 176.300 0.014 0.000 1.050 23 R CA 0.342 56.453 56.100 0.018 0.000 0.983 23 R CB 0.412 30.723 30.300 0.017 0.000 1.140 23 R HN 1.172 nan 8.270 nan 0.000 0.528 24 G N 3.112 111.920 108.800 0.013 0.000 2.687 24 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.303 24 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.303 24 G C 0.872 175.777 174.900 0.009 0.000 1.209 24 G CA 0.416 45.522 45.100 0.010 0.000 0.968 24 G HN 0.540 nan 8.290 nan 0.000 0.549 25 I N 1.161 121.734 120.570 0.006 0.000 2.480 25 I HA 0.246 4.416 4.170 -0.000 0.000 0.251 25 I C 1.269 177.389 176.117 0.004 0.000 1.124 25 I CA 1.521 62.823 61.300 0.004 0.000 1.444 25 I CB -0.059 37.942 38.000 0.002 0.000 1.098 25 I HN 0.380 nan 8.210 nan 0.000 0.428 26 S N -0.244 115.460 115.700 0.005 0.000 2.745 26 S HA 0.473 4.943 4.470 -0.000 0.000 0.292 26 S C -0.443 174.162 174.600 0.009 0.000 1.133 26 S CA -0.584 57.619 58.200 0.005 0.000 0.998 26 S CB 2.255 65.457 63.200 0.005 0.000 1.087 26 S HN -0.040 nan 8.310 nan 0.000 0.551 27 V N 2.809 122.728 119.914 0.007 0.000 2.284 27 V HA 0.199 4.319 4.120 -0.000 0.000 0.274 27 V C -0.006 176.095 176.094 0.012 0.000 1.023 27 V CA -0.342 61.964 62.300 0.011 0.000 0.808 27 V CB 0.692 32.518 31.823 0.005 0.000 1.035 27 V HN 0.658 nan 8.190 nan 0.000 0.445 28 L N 2.931 124.164 121.223 0.017 0.000 2.549 28 L HA 0.218 4.558 4.340 -0.000 0.000 0.229 28 L C 0.896 177.777 176.870 0.018 0.000 1.158 28 L CA 1.235 56.085 54.840 0.017 0.000 0.842 28 L CB -0.876 41.195 42.059 0.021 0.000 0.952 28 L HN 0.598 nan 8.230 nan 0.000 0.452 29 K N -0.245 120.167 120.400 0.020 0.000 2.610 29 K HA 0.199 4.519 4.320 -0.000 0.000 0.267 29 K C -1.591 175.021 176.600 0.019 0.000 0.943 29 K CA -0.310 55.989 56.287 0.020 0.000 0.862 29 K CB 1.386 33.902 32.500 0.028 0.000 1.376 29 K HN -0.013 nan 8.250 nan 0.000 0.412 30 D N 0.693 121.101 120.400 0.014 0.000 2.895 30 D HA 0.125 4.765 4.640 -0.000 0.000 0.350 30 D C -0.688 175.619 176.300 0.011 0.000 1.389 30 D CA -0.332 53.673 54.000 0.009 0.000 0.812 30 D CB 0.478 41.275 40.800 -0.005 0.000 1.164 30 D HN 0.342 nan 8.370 nan 0.000 0.455 31 S N -1.285 114.426 115.700 0.018 0.000 2.589 31 S HA 0.190 4.660 4.470 -0.000 0.000 0.210 31 S C -1.108 173.505 174.600 0.022 0.000 0.803 31 S CA -0.902 57.309 58.200 0.017 0.000 1.061 31 S CB -0.284 62.925 63.200 0.015 0.000 1.637 31 S HN 0.043 nan 8.310 nan 0.000 0.462 32 D N 1.673 122.089 120.400 0.026 0.000 2.175 32 D HA 0.491 5.131 4.640 -0.000 0.000 0.248 32 D C -1.042 175.265 176.300 0.012 0.000 1.047 32 D CA 0.172 54.191 54.000 0.031 0.000 0.883 32 D CB 1.423 42.250 40.800 0.046 0.000 1.180 32 D HN 0.232 nan 8.370 nan 0.000 0.438 33 D N 2.450 122.855 120.400 0.010 0.000 2.427 33 D HA 0.140 4.780 4.640 -0.000 0.000 0.226 33 D C 0.055 176.307 176.300 -0.080 0.000 1.076 33 D CA -0.460 53.524 54.000 -0.026 0.000 0.849 33 D CB 0.870 41.668 40.800 -0.004 0.000 1.052 33 D HN 0.208 nan 8.370 nan 0.000 0.515 34 K N 2.132 122.410 120.400 -0.203 0.000 2.522 34 K HA 0.089 4.409 4.320 -0.000 0.000 0.194 34 K C 0.450 176.507 176.600 -0.904 0.000 1.026 34 K CA 0.089 56.035 56.287 -0.569 0.000 1.119 34 K CB -0.048 32.172 32.500 -0.467 0.000 0.856 34 K HN 0.343 nan 8.250 nan 0.000 0.513 35 T N 1.053 115.376 114.554 -0.384 0.000 2.897 35 T HA 0.469 4.819 4.350 -0.000 0.000 0.278 35 T C -0.357 174.328 174.700 -0.025 0.000 0.981 35 T CA -0.601 61.364 62.100 -0.224 0.000 0.973 35 T CB 1.400 70.212 68.868 -0.094 0.000 1.092 35 T HN 0.081 nan 8.240 nan 0.000 0.543 36 R N 1.418 121.957 120.500 0.065 0.000 3.119 36 R HA 0.100 4.440 4.340 -0.000 0.000 0.294 36 R C -1.212 175.138 176.300 0.083 0.000 1.267 36 R CA -0.333 55.846 56.100 0.130 0.000 1.078 36 R CB 0.684 31.153 30.300 0.281 0.000 1.320 36 R HN 0.716 nan 8.270 nan 0.000 0.380 37 Q N 5.442 125.270 119.800 0.047 0.000 2.262 37 Q HA 0.086 4.426 4.340 -0.000 0.000 0.272 37 Q C -0.108 175.901 176.000 0.015 0.000 1.076 37 Q CA 0.039 55.859 55.803 0.028 0.000 0.905 37 Q CB 0.828 29.571 28.738 0.009 0.000 1.182 37 Q HN 0.788 nan 8.270 nan 0.000 0.390 38 L N 2.771 124.001 121.223 0.012 0.000 2.240 38 L HA 0.054 4.394 4.340 -0.000 0.000 0.211 38 L C 0.829 177.688 176.870 -0.019 0.000 1.106 38 L CA 0.560 55.390 54.840 -0.016 0.000 0.793 38 L CB -0.218 41.826 42.059 -0.025 0.000 0.927 38 L HN 0.773 nan 8.230 nan 0.000 0.446 39 S N -3.598 112.101 115.700 -0.002 0.000 2.615 39 S HA 0.317 4.787 4.470 -0.000 0.000 0.268 39 S C -2.419 172.176 174.600 -0.010 0.000 1.146 39 S CA -0.980 57.221 58.200 0.002 0.000 0.818 39 S CB 1.130 64.343 63.200 0.022 0.000 1.111 39 S HN -0.273 nan 8.310 nan 0.000 0.465 40 P HA -0.188 nan 4.420 nan 0.000 0.220 40 P C 0.321 177.405 177.300 -0.360 0.000 1.155 40 P CA 1.990 64.970 63.100 -0.200 0.000 0.880 40 P CB -0.445 31.143 31.700 -0.187 0.000 0.790 41 H N -2.469 116.617 119.070 0.026 0.000 2.567 41 H HA 0.358 4.914 4.556 -0.000 0.000 0.267 41 H C -0.289 175.086 175.328 0.079 0.000 1.148 41 H CA -0.142 55.944 56.048 0.063 0.000 1.031 41 H CB 0.067 29.890 29.762 0.102 0.000 1.691 41 H HN -0.036 nan 8.280 nan 0.000 0.588 42 T N 1.410 116.042 114.554 0.131 0.000 2.881 42 T HA 0.456 4.806 4.350 -0.000 0.000 0.290 42 T C -1.097 173.647 174.700 0.074 0.000 1.000 42 T CA -0.585 61.578 62.100 0.106 0.000 0.978 42 T CB 2.002 70.914 68.868 0.074 0.000 0.997 42 T HN 0.020 nan 8.240 nan 0.000 0.443 43 L N 3.192 124.465 121.223 0.084 0.000 2.381 43 L HA 0.820 5.160 4.340 -0.000 0.000 0.268 43 L C -1.127 175.794 176.870 0.086 0.000 0.997 43 L CA -0.822 54.059 54.840 0.070 0.000 0.818 43 L CB 1.965 44.062 42.059 0.063 0.000 1.310 43 L HN 0.773 nan 8.230 nan 0.000 0.416 44 M N 3.902 123.555 119.600 0.089 0.000 2.165 44 M HA 0.489 4.969 4.480 -0.000 0.000 0.283 44 M C -1.058 175.313 176.300 0.118 0.000 0.978 44 M CA -0.336 55.040 55.300 0.127 0.000 0.948 44 M CB 1.690 34.383 32.600 0.155 0.000 1.599 44 M HN 0.786 nan 8.290 nan 0.000 0.450 45 S N 3.883 119.626 115.700 0.071 0.000 2.646 45 S HA 0.889 5.359 4.470 -0.000 0.000 0.276 45 S C -0.646 173.988 174.600 0.057 0.000 1.222 45 S CA -0.512 57.636 58.200 -0.087 0.000 1.014 45 S CB 1.138 64.297 63.200 -0.068 0.000 0.991 45 S HN 0.628 nan 8.310 nan 0.000 0.533 46 F N -2.505 117.516 119.950 0.117 0.000 2.686 46 F HA 0.933 5.460 4.527 -0.000 0.000 0.311 46 F C -0.811 175.047 175.800 0.097 0.000 1.128 46 F CA -1.252 56.824 58.000 0.125 0.000 0.946 46 F CB 1.223 40.311 39.000 0.146 0.000 1.336 46 F HN 0.950 nan 8.300 nan 0.000 0.457 47 A N 0.612 123.660 122.820 0.379 0.000 2.547 47 A HA 0.854 5.174 4.320 -0.000 0.000 0.298 47 A C -0.579 177.090 177.584 0.141 0.000 1.062 47 A CA 0.077 52.258 52.037 0.239 0.000 0.748 47 A CB 0.948 20.033 19.000 0.142 0.000 1.288 47 A HN 2.302 nan 8.150 nan 0.000 0.396 48 G N 0.374 109.241 108.800 0.113 0.000 2.539 48 G HA2 0.487 4.447 3.960 -0.000 0.000 0.138 48 G HA3 0.487 4.447 3.960 -0.000 0.000 0.138 48 G C -1.088 173.820 174.900 0.013 0.000 1.148 48 G CA -0.039 45.076 45.100 0.025 0.000 1.057 48 G HN 0.909 nan 8.290 nan 0.000 0.511 49 E N 0.943 121.127 120.200 -0.028 0.000 2.360 49 E HA 0.590 4.940 4.350 -0.000 0.000 0.269 49 E C 1.430 178.033 176.600 0.004 0.000 1.022 49 E CA 0.813 57.195 56.400 -0.030 0.000 0.887 49 E CB 1.177 30.834 29.700 -0.072 0.000 0.990 49 E HN 0.964 nan 8.360 nan 0.000 0.426 50 A N 4.192 127.018 122.820 0.010 0.000 1.883 50 A HA -0.324 3.996 4.320 -0.000 0.000 0.226 50 A C 1.933 179.532 177.584 0.024 0.000 1.512 50 A CA 2.848 54.899 52.037 0.023 0.000 0.738 50 A CB -1.683 17.325 19.000 0.013 0.000 0.848 50 A HN 0.773 nan 8.150 nan 0.000 0.477 51 G N -1.580 107.224 108.800 0.006 0.000 2.395 51 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.214 51 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.214 51 G C 1.092 176.004 174.900 0.021 0.000 1.177 51 G CA 1.166 46.271 45.100 0.008 0.000 0.794 51 G HN 0.487 nan 8.290 nan 0.000 0.532 52 D N 0.322 120.730 120.400 0.014 0.000 2.149 52 D HA -0.154 4.486 4.640 -0.000 0.000 0.194 52 D C 2.461 178.830 176.300 0.115 0.000 1.001 52 D CA 1.544 55.589 54.000 0.075 0.000 0.849 52 D CB -0.810 40.008 40.800 0.029 0.000 0.939 52 D HN 0.258 nan 8.370 nan 0.000 0.449 53 T N 0.296 114.870 114.554 0.033 0.000 2.536 53 T HA -0.224 4.126 4.350 -0.000 0.000 0.263 53 T C 1.962 176.481 174.700 -0.302 0.000 1.115 53 T CA 2.922 64.987 62.100 -0.058 0.000 1.180 53 T CB -0.388 68.502 68.868 0.036 0.000 0.864 53 T HN 0.103 nan 8.240 nan 0.000 0.419 54 V N -0.581 119.198 119.914 -0.226 0.000 3.506 54 V HA 0.201 4.321 4.120 -0.000 0.000 0.263 54 V C 2.317 178.358 176.094 -0.089 0.000 1.203 54 V CA 0.736 62.861 62.300 -0.291 0.000 1.133 54 V CB -0.408 31.366 31.823 -0.082 0.000 0.802 54 V HN 0.308 nan 8.190 nan 0.000 0.459 55 Q N 0.181 119.999 119.800 0.030 0.000 2.079 55 Q HA -0.112 4.228 4.340 -0.000 0.000 0.200 55 Q C 1.992 178.088 176.000 0.161 0.000 0.974 55 Q CA 2.231 58.100 55.803 0.111 0.000 0.840 55 Q CB -0.471 28.365 28.738 0.163 0.000 0.898 55 Q HN 0.776 nan 8.270 nan 0.000 0.430 56 F N 1.041 120.995 119.950 0.007 0.000 2.075 56 F HA -0.151 4.376 4.527 -0.000 0.000 0.297 56 F C 2.144 177.907 175.800 -0.062 0.000 1.113 56 F CA 1.399 59.340 58.000 -0.097 0.000 1.218 56 F CB -0.703 38.145 39.000 -0.252 0.000 0.984 56 F HN 0.044 nan 8.300 nan 0.000 0.472 57 A N 0.440 123.062 122.820 -0.331 0.000 1.869 57 A HA -0.291 4.029 4.320 -0.000 0.000 0.218 57 A C 2.156 179.610 177.584 -0.217 0.000 1.203 57 A CA 2.273 54.082 52.037 -0.381 0.000 0.638 57 A CB -1.226 17.478 19.000 -0.492 0.000 0.831 57 A HN 0.596 nan 8.150 nan 0.000 0.450 58 E N -1.824 118.315 120.200 -0.102 0.000 2.085 58 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 58 E C 1.929 178.521 176.600 -0.013 0.000 0.994 58 E CA 1.560 57.945 56.400 -0.024 0.000 0.801 58 E CB -0.397 29.318 29.700 0.024 0.000 0.743 58 E HN 0.777 nan 8.360 nan 0.000 0.453 59 Y N 1.776 122.001 120.300 -0.125 0.000 2.081 59 Y HA -0.282 4.268 4.550 -0.000 0.000 0.280 59 Y C 2.044 177.873 175.900 -0.119 0.000 1.163 59 Y CA 1.395 59.440 58.100 -0.092 0.000 1.135 59 Y CB -0.274 38.143 38.460 -0.072 0.000 0.970 59 Y HN -0.032 nan 8.280 nan 0.000 0.498 60 I N 0.900 121.227 120.570 -0.404 0.000 2.127 60 I HA -0.365 3.805 4.170 -0.000 0.000 0.241 60 I C 2.568 178.509 176.117 -0.294 0.000 1.075 60 I CA 2.046 63.106 61.300 -0.399 0.000 1.334 60 I CB -1.577 36.164 38.000 -0.431 0.000 1.040 60 I HN 0.444 nan 8.210 nan 0.000 0.405 61 Q N 0.705 120.382 119.800 -0.206 0.000 2.112 61 Q HA -0.244 4.096 4.340 -0.000 0.000 0.206 61 Q C 2.247 178.164 176.000 -0.139 0.000 0.987 61 Q CA 2.507 58.230 55.803 -0.132 0.000 0.858 61 Q CB -0.034 28.665 28.738 -0.065 0.000 0.905 61 Q HN 0.508 nan 8.270 nan 0.000 0.420 62 A N 0.537 123.272 122.820 -0.142 0.000 1.902 62 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 62 A C 1.730 179.216 177.584 -0.163 0.000 1.181 62 A CA 1.762 53.732 52.037 -0.111 0.000 0.623 62 A CB -0.732 18.233 19.000 -0.059 0.000 0.818 62 A HN 0.533 nan 8.150 nan 0.000 0.443 63 N N -0.096 118.431 118.700 -0.289 0.000 2.084 63 N HA -0.108 4.632 4.740 -0.000 0.000 0.190 63 N C 1.552 176.881 175.510 -0.302 0.000 1.030 63 N CA 1.614 54.472 53.050 -0.319 0.000 0.849 63 N CB -0.225 37.977 38.487 -0.476 0.000 1.012 63 N HN 0.352 nan 8.380 nan 0.000 0.423 64 I N 1.318 121.675 120.570 -0.354 0.000 2.127 64 I HA -0.278 3.892 4.170 -0.000 0.000 0.241 64 I C 2.121 178.180 176.117 -0.097 0.000 1.075 64 I CA 1.460 62.598 61.300 -0.270 0.000 1.334 64 I CB -1.393 36.466 38.000 -0.235 0.000 1.040 64 I HN 0.300 nan 8.210 nan 0.000 0.405 65 Q N -0.089 119.662 119.800 -0.081 0.000 2.112 65 Q HA -0.253 4.087 4.340 -0.000 0.000 0.206 65 Q C 2.240 178.236 176.000 -0.006 0.000 0.987 65 Q CA 1.674 57.459 55.803 -0.029 0.000 0.858 65 Q CB -0.365 28.353 28.738 -0.033 0.000 0.905 65 Q HN 0.374 nan 8.270 nan 0.000 0.420 66 L N -0.217 120.993 121.223 -0.023 0.000 1.990 66 L HA -0.248 4.092 4.340 -0.000 0.000 0.213 66 L C 2.115 178.993 176.870 0.012 0.000 1.072 66 L CA 2.029 56.862 54.840 -0.011 0.000 0.755 66 L CB -1.118 40.928 42.059 -0.022 0.000 0.889 66 L HN 0.281 nan 8.230 nan 0.000 0.432 67 Y N 0.077 120.314 120.300 -0.105 0.000 2.151 67 Y HA -0.267 4.283 4.550 -0.000 0.000 0.284 67 Y C 2.645 178.518 175.900 -0.046 0.000 1.166 67 Y CA 2.057 60.104 58.100 -0.088 0.000 1.163 67 Y CB -0.591 37.783 38.460 -0.142 0.000 0.974 67 Y HN 0.316 nan 8.280 nan 0.000 0.511 68 S N 0.535 116.366 115.700 0.217 0.000 2.382 68 S HA -0.159 4.311 4.470 -0.000 0.000 0.228 68 S C 2.049 176.672 174.600 0.039 0.000 1.027 68 S CA 1.563 59.856 58.200 0.155 0.000 0.991 68 S CB -0.654 62.614 63.200 0.112 0.000 0.823 68 S HN 0.688 nan 8.310 nan 0.000 0.469 69 I N 0.291 120.863 120.570 0.003 0.000 2.333 69 I HA -0.016 4.154 4.170 -0.000 0.000 0.246 69 I C 2.416 178.506 176.117 -0.045 0.000 1.106 69 I CA 1.129 62.421 61.300 -0.014 0.000 1.411 69 I CB -0.499 37.493 38.000 -0.014 0.000 1.082 69 I HN 0.105 nan 8.210 nan 0.000 0.420 70 R N 1.362 121.811 120.500 -0.085 0.000 2.094 70 R HA -0.191 4.149 4.340 -0.000 0.000 0.239 70 R C 2.069 178.274 176.300 -0.158 0.000 1.137 70 R CA 2.221 58.244 56.100 -0.129 0.000 0.943 70 R CB -0.153 30.036 30.300 -0.185 0.000 0.850 70 R HN 0.389 nan 8.270 nan 0.000 0.433 71 E N -0.129 119.928 120.200 -0.238 0.000 2.299 71 E HA -0.087 4.263 4.350 -0.000 0.000 0.193 71 E C 0.436 177.028 176.600 -0.014 0.000 0.998 71 E CA 0.887 57.174 56.400 -0.189 0.000 0.851 71 E CB -0.143 29.349 29.700 -0.348 0.000 0.795 71 E HN 0.451 nan 8.360 nan 0.000 0.492 72 D N -1.686 118.719 120.400 0.008 0.000 3.046 72 D HA -0.257 4.383 4.640 -0.000 0.000 0.210 72 D C -0.707 175.659 176.300 0.111 0.000 1.124 72 D CA 0.840 54.867 54.000 0.046 0.000 0.986 72 D CB -1.413 39.406 40.800 0.032 0.000 1.118 72 D HN 0.293 nan 8.370 nan 0.000 0.416 73 Y N 0.674 120.983 120.300 0.015 0.000 2.509 73 Y HA 0.522 5.072 4.550 -0.000 0.000 0.341 73 Y C -0.212 175.758 175.900 0.117 0.000 1.038 73 Y CA -0.983 57.153 58.100 0.059 0.000 1.089 73 Y CB 1.462 39.960 38.460 0.063 0.000 1.241 73 Y HN -0.047 nan 8.280 nan 0.000 0.468 74 E N 5.277 125.389 120.200 -0.147 0.000 2.146 74 E HA 0.201 4.551 4.350 -0.000 0.000 0.282 74 E C -1.059 175.627 176.600 0.144 0.000 0.989 74 E CA -0.694 55.721 56.400 0.024 0.000 0.799 74 E CB 0.801 30.467 29.700 -0.056 0.000 1.088 74 E HN 0.605 nan 8.360 nan 0.000 0.397 75 L N 3.783 125.079 121.223 0.121 0.000 2.514 75 L HA 0.030 4.370 4.340 -0.000 0.000 0.280 75 L C 0.113 176.978 176.870 -0.008 0.000 1.223 75 L CA 0.749 55.571 54.840 -0.029 0.000 0.864 75 L CB 0.776 42.635 42.059 -0.333 0.000 1.118 75 L HN 0.655 nan 8.230 nan 0.000 0.494 76 S N 4.247 119.948 115.700 0.001 0.000 2.562 76 S HA 0.336 4.806 4.470 -0.000 0.000 0.275 76 S C -1.757 172.832 174.600 -0.018 0.000 1.281 76 S CA -1.191 57.016 58.200 0.012 0.000 1.045 76 S CB 1.237 64.458 63.200 0.035 0.000 0.962 76 S HN 0.501 nan 8.310 nan 0.000 0.503 77 P HA -0.277 nan 4.420 nan 0.000 0.222 77 P C 1.835 179.079 177.300 -0.093 0.000 1.159 77 P CA 1.490 64.624 63.100 0.056 0.000 0.920 77 P CB 0.004 31.808 31.700 0.174 0.000 0.793 78 Q N -0.346 119.409 119.800 -0.074 0.000 2.045 78 Q HA -0.206 4.133 4.340 -0.000 0.000 0.206 78 Q C 2.118 177.952 176.000 -0.277 0.000 0.991 78 Q CA 2.657 58.301 55.803 -0.265 0.000 0.851 78 Q CB -1.272 27.453 28.738 -0.022 0.000 0.911 78 Q HN 0.182 nan 8.270 nan 0.000 0.418 79 A N -0.258 122.474 122.820 -0.146 0.000 1.969 79 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 79 A C 2.409 179.916 177.584 -0.128 0.000 1.169 79 A CA 1.401 53.362 52.037 -0.125 0.000 0.635 79 A CB -0.506 18.427 19.000 -0.112 0.000 0.810 79 A HN 0.257 nan 8.150 nan 0.000 0.445 80 V N 0.837 120.665 119.914 -0.143 0.000 2.307 80 V HA -0.226 3.894 4.120 -0.000 0.000 0.245 80 V C 3.013 179.081 176.094 -0.044 0.000 1.045 80 V CA 2.361 64.596 62.300 -0.108 0.000 1.024 80 V CB -0.809 30.959 31.823 -0.093 0.000 0.651 80 V HN 0.808 nan 8.190 nan 0.000 0.449 81 S N -0.558 115.045 115.700 -0.161 0.000 2.402 81 S HA -0.164 4.305 4.470 -0.000 0.000 0.229 81 S C 2.034 176.564 174.600 -0.117 0.000 1.021 81 S CA 1.552 59.653 58.200 -0.166 0.000 0.974 81 S CB -0.426 62.495 63.200 -0.466 0.000 0.800 81 S HN 0.490 nan 8.310 nan 0.000 0.484 82 S N 1.484 117.099 115.700 -0.141 0.000 2.356 82 S HA 0.009 4.479 4.470 -0.000 0.000 0.223 82 S C 1.345 175.948 174.600 0.005 0.000 1.032 82 S CA 1.299 59.455 58.200 -0.074 0.000 1.005 82 S CB -0.693 62.462 63.200 -0.074 0.000 0.867 82 S HN 0.642 nan 8.310 nan 0.000 0.449 83 F N 2.597 122.486 119.950 -0.103 0.000 2.095 83 F HA -0.168 4.359 4.527 -0.000 0.000 0.298 83 F C 2.130 177.913 175.800 -0.028 0.000 1.104 83 F CA 1.185 59.140 58.000 -0.074 0.000 1.232 83 F CB -0.582 38.348 39.000 -0.116 0.000 0.987 83 F HN -0.044 nan 8.300 nan 0.000 0.475 84 V N 1.327 121.290 119.914 0.082 0.000 2.255 84 V HA -0.329 3.791 4.120 -0.000 0.000 0.247 84 V C 2.670 178.764 176.094 0.001 0.000 1.051 84 V CA 2.389 64.722 62.300 0.055 0.000 1.018 84 V CB -0.809 31.110 31.823 0.160 0.000 0.641 84 V HN 0.364 nan 8.190 nan 0.000 0.445 85 R N -0.353 120.143 120.500 -0.006 0.000 2.127 85 R HA -0.260 4.080 4.340 -0.000 0.000 0.238 85 R C 2.337 178.598 176.300 -0.066 0.000 1.134 85 R CA 2.126 58.214 56.100 -0.021 0.000 0.975 85 R CB -0.153 30.135 30.300 -0.019 0.000 0.865 85 R HN 0.641 nan 8.270 nan 0.000 0.447 86 Q N 0.488 120.216 119.800 -0.120 0.000 1.993 86 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 86 Q C 1.738 177.646 176.000 -0.153 0.000 0.984 86 Q CA 1.871 57.588 55.803 -0.144 0.000 0.837 86 Q CB 0.042 28.661 28.738 -0.199 0.000 0.902 86 Q HN 0.252 nan 8.270 nan 0.000 0.423 87 E N 0.512 120.572 120.200 -0.234 0.000 2.012 87 E HA -0.207 4.143 4.350 -0.000 0.000 0.197 87 E C 2.210 178.774 176.600 -0.058 0.000 1.007 87 E CA 1.393 57.716 56.400 -0.129 0.000 0.816 87 E CB -0.723 28.931 29.700 -0.077 0.000 0.762 87 E HN 0.419 nan 8.360 nan 0.000 0.451 88 L N 0.810 121.994 121.223 -0.064 0.000 2.089 88 L HA -0.253 4.087 4.340 -0.000 0.000 0.213 88 L C 2.549 179.377 176.870 -0.069 0.000 1.079 88 L CA 1.390 56.155 54.840 -0.124 0.000 0.758 88 L CB -0.567 41.417 42.059 -0.124 0.000 0.891 88 L HN 0.108 nan 8.230 nan 0.000 0.433 89 A N -0.350 122.433 122.820 -0.061 0.000 1.902 89 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 89 A C 2.290 179.853 177.584 -0.034 0.000 1.181 89 A CA 1.535 53.542 52.037 -0.051 0.000 0.623 89 A CB -0.257 18.712 19.000 -0.051 0.000 0.818 89 A HN 0.219 nan 8.150 nan 0.000 0.443 90 K N 0.176 120.560 120.400 -0.028 0.000 2.155 90 K HA -0.057 4.263 4.320 -0.000 0.000 0.203 90 K C 2.328 178.936 176.600 0.013 0.000 1.052 90 K CA 1.291 57.574 56.287 -0.008 0.000 0.948 90 K CB -0.948 31.551 32.500 -0.003 0.000 0.728 90 K HN 0.530 nan 8.250 nan 0.000 0.448 91 S N 1.610 117.327 115.700 0.028 0.000 2.365 91 S HA -0.182 4.288 4.470 -0.000 0.000 0.225 91 S C 1.999 176.628 174.600 0.049 0.000 1.039 91 S CA 1.029 59.276 58.200 0.079 0.000 1.033 91 S CB -0.251 63.024 63.200 0.125 0.000 0.887 91 S HN 0.164 nan 8.310 nan 0.000 0.447 92 I N 1.471 122.058 120.570 0.027 0.000 2.530 92 I HA 0.012 4.182 4.170 -0.000 0.000 0.257 92 I C 1.197 177.323 176.117 0.015 0.000 1.179 92 I CA 1.150 62.467 61.300 0.028 0.000 1.440 92 I CB -0.339 37.659 38.000 -0.004 0.000 1.087 92 I HN 0.265 nan 8.210 nan 0.000 0.440 93 R N 0.039 120.542 120.500 0.005 0.000 2.860 93 R HA 0.355 4.695 4.340 -0.000 0.000 0.282 93 R C -0.542 175.757 176.300 -0.001 0.000 1.408 93 R CA -0.068 56.032 56.100 -0.000 0.000 1.636 93 R CB 0.434 30.731 30.300 -0.005 0.000 1.187 93 R HN 0.262 nan 8.270 nan 0.000 0.611 94 S N -1.606 114.090 115.700 -0.005 0.000 2.607 94 S HA 0.347 4.816 4.470 -0.000 0.000 0.273 94 S C 0.768 175.350 174.600 -0.030 0.000 1.148 94 S CA -1.134 57.058 58.200 -0.014 0.000 0.833 94 S CB 2.140 65.335 63.200 -0.009 0.000 1.130 94 S HN 0.355 nan 8.310 nan 0.000 0.470 95 R N 0.207 120.685 120.500 -0.037 0.000 2.165 95 R HA -0.089 4.251 4.340 -0.000 0.000 0.254 95 R C 0.542 176.805 176.300 -0.060 0.000 1.153 95 R CA 1.565 57.638 56.100 -0.045 0.000 0.971 95 R CB -0.080 30.191 30.300 -0.049 0.000 0.878 95 R HN 0.561 nan 8.270 nan 0.000 0.449 96 R N 0.037 120.485 120.500 -0.088 0.000 2.518 96 R HA 0.253 4.593 4.340 -0.000 0.000 0.287 96 R C -2.777 173.427 176.300 -0.161 0.000 1.135 96 R CA -1.597 54.433 56.100 -0.117 0.000 0.967 96 R CB 2.053 32.270 30.300 -0.139 0.000 1.212 96 R HN 0.013 nan 8.270 nan 0.000 0.422 97 P HA 0.205 nan 4.420 nan 0.000 0.282 97 P C -0.897 176.331 177.300 -0.121 0.000 1.249 97 P CA -0.378 62.681 63.100 -0.070 0.000 0.806 97 P CB 0.808 32.520 31.700 0.020 0.000 0.984 98 Y N 0.432 120.647 120.300 -0.141 0.000 2.425 98 Y HA 0.088 4.638 4.550 -0.000 0.000 0.331 98 Y C 1.505 177.287 175.900 -0.197 0.000 1.157 98 Y CA 0.380 58.362 58.100 -0.197 0.000 1.372 98 Y CB 0.548 38.794 38.460 -0.356 0.000 1.253 98 Y HN 0.254 nan 8.280 nan 0.000 0.536 99 Q N 3.526 123.283 119.800 -0.073 0.000 2.636 99 Q HA 0.404 4.744 4.340 -0.000 0.000 0.233 99 Q C -1.395 174.518 176.000 -0.144 0.000 1.143 99 Q CA -0.454 55.215 55.803 -0.223 0.000 0.969 99 Q CB 0.699 29.239 28.738 -0.330 0.000 1.185 99 Q HN 0.419 nan 8.270 nan 0.000 0.546 100 V N 1.120 120.982 119.914 -0.087 0.000 2.638 100 V HA 0.445 4.565 4.120 -0.000 0.000 0.306 100 V C -0.353 175.729 176.094 -0.021 0.000 1.052 100 V CA -1.143 61.126 62.300 -0.052 0.000 0.885 100 V CB 2.025 33.794 31.823 -0.090 0.000 0.999 100 V HN 0.520 nan 8.190 nan 0.000 0.424 101 N N 2.159 120.831 118.700 -0.046 0.000 2.417 101 N HA 0.824 5.564 4.740 -0.000 0.000 0.300 101 N C -0.536 174.943 175.510 -0.053 0.000 1.102 101 N CA -0.325 52.568 53.050 -0.262 0.000 0.886 101 N CB 2.597 40.636 38.487 -0.746 0.000 1.203 101 N HN 0.779 nan 8.380 nan 0.000 0.496 102 V N -1.496 118.477 119.914 0.099 0.000 3.181 102 V HA 0.681 4.801 4.120 -0.000 0.000 0.308 102 V C -1.155 175.205 176.094 0.444 0.000 1.214 102 V CA -0.913 61.594 62.300 0.345 0.000 1.053 102 V CB 2.308 34.337 31.823 0.343 0.000 1.069 102 V HN 0.411 nan 8.190 nan 0.000 0.441 103 L N 2.056 123.464 121.223 0.308 0.000 2.409 103 L HA 0.647 4.987 4.340 -0.000 0.000 0.272 103 L C -1.205 175.777 176.870 0.186 0.000 0.980 103 L CA -0.379 54.589 54.840 0.213 0.000 0.826 103 L CB 2.104 44.253 42.059 0.150 0.000 1.268 103 L HN 0.611 nan 8.230 nan 0.000 0.407 104 I N 2.119 122.803 120.570 0.191 0.000 2.436 104 I HA 0.555 4.725 4.170 -0.000 0.000 0.289 104 I C 0.102 176.329 176.117 0.184 0.000 1.010 104 I CA -0.397 61.014 61.300 0.185 0.000 1.098 104 I CB 2.168 40.288 38.000 0.200 0.000 1.266 104 I HN 0.652 nan 8.210 nan 0.000 0.434 105 G N 4.179 113.065 108.800 0.144 0.000 2.805 105 G HA2 0.652 4.612 3.960 -0.000 0.000 0.283 105 G HA3 0.652 4.612 3.960 -0.000 0.000 0.283 105 G C -0.617 174.365 174.900 0.137 0.000 1.508 105 G CA -0.455 44.720 45.100 0.126 0.000 1.042 105 G HN 0.780 nan 8.290 nan 0.000 0.543 106 G N 0.048 108.939 108.800 0.151 0.000 2.788 106 G HA2 0.578 4.538 3.960 -0.000 0.000 0.293 106 G HA3 0.578 4.538 3.960 -0.000 0.000 0.293 106 G C -1.880 173.127 174.900 0.179 0.000 1.305 106 G CA -1.013 44.191 45.100 0.173 0.000 1.005 106 G HN 0.517 nan 8.290 nan 0.000 0.496 107 Y N 0.517 120.882 120.300 0.108 0.000 2.328 107 Y HA 0.374 4.924 4.550 -0.000 0.000 0.336 107 Y C -0.428 175.470 175.900 -0.003 0.000 0.960 107 Y CA -0.967 57.169 58.100 0.061 0.000 1.134 107 Y CB 1.967 40.478 38.460 0.084 0.000 1.166 107 Y HN 0.403 nan 8.280 nan 0.000 0.464 108 D N 6.377 126.623 120.400 -0.257 0.000 2.508 108 D HA 0.041 4.681 4.640 -0.000 0.000 0.224 108 D C 0.591 176.850 176.300 -0.067 0.000 1.171 108 D CA 0.105 54.035 54.000 -0.117 0.000 1.006 108 D CB 0.699 41.429 40.800 -0.116 0.000 1.073 108 D HN 0.593 nan 8.370 nan 0.000 0.513 109 K N 1.803 122.225 120.400 0.036 0.000 2.442 109 K HA -0.180 4.140 4.320 -0.000 0.000 0.200 109 K C 1.498 178.112 176.600 0.024 0.000 1.045 109 K CA 0.588 56.909 56.287 0.056 0.000 0.937 109 K CB 0.262 32.686 32.500 -0.127 0.000 0.757 109 K HN 0.400 nan 8.250 nan 0.000 0.474 110 K N 0.631 121.035 120.400 0.006 0.000 2.186 110 K HA -0.034 4.286 4.320 -0.000 0.000 0.202 110 K C 1.400 178.008 176.600 0.013 0.000 1.052 110 K CA 0.926 57.227 56.287 0.023 0.000 0.965 110 K CB 0.266 32.794 32.500 0.046 0.000 0.746 110 K HN -0.084 nan 8.250 nan 0.000 0.457 111 K N -0.129 120.261 120.400 -0.016 0.000 2.360 111 K HA 0.170 4.490 4.320 -0.000 0.000 0.196 111 K C -0.302 176.274 176.600 -0.041 0.000 1.049 111 K CA 0.050 56.320 56.287 -0.029 0.000 1.049 111 K CB 0.744 33.216 32.500 -0.047 0.000 0.881 111 K HN 0.076 nan 8.250 nan 0.000 0.542 112 N N 1.457 120.129 118.700 -0.047 0.000 2.783 112 N HA -0.184 4.556 4.740 -0.000 0.000 0.247 112 N C -1.169 174.219 175.510 -0.203 0.000 1.089 112 N CA 0.976 54.040 53.050 0.024 0.000 0.690 112 N CB -1.056 37.498 38.487 0.112 0.000 0.991 112 N HN 0.246 nan 8.380 nan 0.000 0.552 113 K N 0.357 120.467 120.400 -0.484 0.000 2.427 113 K HA 0.438 4.758 4.320 -0.000 0.000 0.252 113 K C -2.534 173.694 176.600 -0.620 0.000 0.931 113 K CA -1.484 54.546 56.287 -0.428 0.000 0.793 113 K CB 2.904 35.283 32.500 -0.200 0.000 1.211 113 K HN -0.143 nan 8.250 nan 0.000 0.426 114 P HA 0.167 nan 4.420 nan 0.000 0.284 114 P C -1.246 175.966 177.300 -0.145 0.000 1.253 114 P CA -0.297 62.653 63.100 -0.250 0.000 0.800 114 P CB 1.135 32.820 31.700 -0.024 0.000 0.961 115 E N 1.348 121.491 120.200 -0.094 0.000 2.331 115 E HA 0.508 4.858 4.350 -0.000 0.000 0.275 115 E C -1.267 175.251 176.600 -0.137 0.000 0.895 115 E CA -0.968 55.345 56.400 -0.144 0.000 0.753 115 E CB 2.160 31.806 29.700 -0.089 0.000 1.216 115 E HN 0.231 nan 8.360 nan 0.000 0.434 116 L N 2.611 123.654 121.223 -0.301 0.000 2.404 116 L HA 0.444 4.784 4.340 -0.000 0.000 0.272 116 L C -2.053 174.596 176.870 -0.368 0.000 0.980 116 L CA -0.526 54.196 54.840 -0.198 0.000 0.836 116 L CB 0.636 42.635 42.059 -0.101 0.000 1.238 116 L HN 0.445 nan 8.230 nan 0.000 0.408 117 Y N 3.236 123.541 120.300 0.008 0.000 2.341 117 Y HA 0.557 5.107 4.550 -0.000 0.000 0.337 117 Y C 0.118 176.036 175.900 0.030 0.000 1.014 117 Y CA -0.253 57.853 58.100 0.010 0.000 1.111 117 Y CB 1.648 40.123 38.460 0.025 0.000 1.194 117 Y HN 0.570 nan 8.280 nan 0.000 0.462 118 Q N 4.639 124.518 119.800 0.131 0.000 2.333 118 Q HA 0.614 4.954 4.340 -0.000 0.000 0.265 118 Q C -1.625 174.483 176.000 0.179 0.000 0.989 118 Q CA -0.464 55.396 55.803 0.095 0.000 0.842 118 Q CB 1.009 29.707 28.738 -0.067 0.000 1.262 118 Q HN 0.788 nan 8.270 nan 0.000 0.451 119 I N 3.352 124.108 120.570 0.310 0.000 2.498 119 I HA 0.288 4.458 4.170 -0.000 0.000 0.290 119 I C -0.698 175.581 176.117 0.270 0.000 1.032 119 I CA -0.999 60.453 61.300 0.253 0.000 1.073 119 I CB 2.011 40.119 38.000 0.179 0.000 1.251 119 I HN 0.675 nan 8.210 nan 0.000 0.426 120 D N 3.598 124.090 120.400 0.154 0.000 2.326 120 D HA 0.130 4.770 4.640 -0.000 0.000 0.251 120 D C 0.825 177.086 176.300 -0.065 0.000 1.023 120 D CA -0.632 53.379 54.000 0.018 0.000 0.966 120 D CB 0.661 41.483 40.800 0.037 0.000 1.156 120 D HN 0.613 nan 8.370 nan 0.000 0.494 121 Y N -0.141 120.092 120.300 -0.112 0.000 2.425 121 Y HA -0.107 4.443 4.550 -0.000 0.000 0.285 121 Y C 1.160 177.008 175.900 -0.087 0.000 1.170 121 Y CA 1.014 59.042 58.100 -0.121 0.000 1.304 121 Y CB -0.582 37.806 38.460 -0.120 0.000 0.972 121 Y HN 0.331 nan 8.280 nan 0.000 0.558 122 L N 0.239 121.054 121.223 -0.681 0.000 2.492 122 L HA 0.202 4.542 4.340 -0.000 0.000 0.223 122 L C 1.821 178.561 176.870 -0.217 0.000 1.132 122 L CA 0.897 55.443 54.840 -0.490 0.000 0.850 122 L CB -0.449 41.297 42.059 -0.520 0.000 0.966 122 L HN 0.656 nan 8.230 nan 0.000 0.454 123 G N -0.187 108.520 108.800 -0.155 0.000 2.148 123 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.203 123 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.203 123 G C 0.242 175.107 174.900 -0.058 0.000 0.993 123 G CA -0.047 45.003 45.100 -0.083 0.000 0.661 123 G HN 0.214 nan 8.290 nan 0.000 0.518 124 T N 1.608 116.122 114.554 -0.067 0.000 2.738 124 T HA 0.467 4.817 4.350 -0.000 0.000 0.294 124 T C 0.228 174.938 174.700 0.017 0.000 0.914 124 T CA 0.390 62.470 62.100 -0.033 0.000 1.052 124 T CB 1.410 70.251 68.868 -0.046 0.000 0.897 124 T HN 0.544 nan 8.240 nan 0.000 0.522 125 K N 2.717 123.132 120.400 0.025 0.000 2.203 125 K HA 0.768 5.088 4.320 -0.000 0.000 0.251 125 K C -1.514 175.123 176.600 0.062 0.000 0.944 125 K CA -0.797 55.528 56.287 0.064 0.000 0.829 125 K CB 1.850 34.387 32.500 0.062 0.000 1.125 125 K HN 0.381 nan 8.250 nan 0.000 0.430 126 V N 2.162 122.127 119.914 0.086 0.000 3.000 126 V HA 0.240 4.359 4.120 -0.000 0.000 0.300 126 V C -1.669 174.443 176.094 0.030 0.000 1.251 126 V CA -0.752 61.574 62.300 0.043 0.000 0.972 126 V CB 2.027 33.838 31.823 -0.020 0.000 1.065 126 V HN 0.952 nan 8.190 nan 0.000 0.431 127 E N 5.510 125.692 120.200 -0.030 0.000 2.200 127 E HA 0.574 4.924 4.350 -0.000 0.000 0.283 127 E C -1.548 174.901 176.600 -0.251 0.000 1.015 127 E CA -0.063 56.195 56.400 -0.237 0.000 0.819 127 E CB 1.102 30.644 29.700 -0.263 0.000 1.081 127 E HN 0.655 nan 8.360 nan 0.000 0.397 128 L N 5.500 126.542 121.223 -0.302 0.000 2.341 128 L HA 0.469 4.809 4.340 -0.000 0.000 0.254 128 L C -1.709 174.944 176.870 -0.361 0.000 1.040 128 L CA -1.873 52.762 54.840 -0.342 0.000 0.837 128 L CB 2.660 44.503 42.059 -0.359 0.000 1.425 128 L HN 0.328 nan 8.230 nan 0.000 0.414 129 P HA -0.020 nan 4.420 nan 0.000 0.230 129 P C -0.976 176.103 177.300 -0.369 0.000 1.168 129 P CA 1.041 63.864 63.100 -0.461 0.000 0.793 129 P CB 0.335 31.622 31.700 -0.687 0.000 0.851 130 Y N -3.215 116.871 120.300 -0.358 0.000 2.573 130 Y HA 0.734 5.284 4.550 -0.000 0.000 0.328 130 Y C -0.629 175.147 175.900 -0.206 0.000 1.170 130 Y CA -1.489 56.458 58.100 -0.255 0.000 1.078 130 Y CB 0.508 38.790 38.460 -0.297 0.000 1.341 130 Y HN 0.014 nan 8.280 nan 0.000 0.459 131 G N 0.251 109.140 108.800 0.149 0.000 2.687 131 G HA2 0.962 4.922 3.960 -0.000 0.000 0.291 131 G HA3 0.962 4.922 3.960 -0.000 0.000 0.291 131 G C -1.933 173.098 174.900 0.218 0.000 1.420 131 G CA -0.605 44.585 45.100 0.151 0.000 0.796 131 G HN 1.617 nan 8.290 nan 0.000 0.485 132 A N -0.428 122.489 122.820 0.162 0.000 2.599 132 A HA 0.729 5.049 4.320 -0.000 0.000 0.294 132 A C -1.734 175.788 177.584 -0.104 0.000 1.055 132 A CA -0.671 51.377 52.037 0.017 0.000 0.683 132 A CB 1.340 20.329 19.000 -0.018 0.000 1.278 132 A HN 0.785 nan 8.150 nan 0.000 0.412 133 H N 0.019 119.115 119.070 0.044 0.000 2.573 133 H HA 0.702 5.258 4.556 -0.000 0.000 0.351 133 H C 1.005 176.338 175.328 0.008 0.000 1.163 133 H CA 0.738 56.809 56.048 0.039 0.000 1.205 133 H CB 1.681 31.485 29.762 0.069 0.000 1.605 133 H HN 1.940 nan 8.280 nan 0.000 0.525 134 G N 1.051 109.942 108.800 0.152 0.000 2.552 134 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.265 134 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.265 134 G C 0.406 175.313 174.900 0.013 0.000 1.234 134 G CA 0.577 45.674 45.100 -0.004 0.000 0.944 134 G HN 0.612 nan 8.290 nan 0.000 0.568 135 Y N 1.902 122.296 120.300 0.156 0.000 2.574 135 Y HA 0.013 4.563 4.550 -0.000 0.000 0.294 135 Y C 3.231 179.245 175.900 0.190 0.000 1.142 135 Y CA 1.625 59.824 58.100 0.164 0.000 1.314 135 Y CB -0.346 38.129 38.460 0.026 0.000 0.991 135 Y HN 0.412 nan 8.280 nan 0.000 0.555 136 S N -0.488 115.347 115.700 0.225 0.000 2.402 136 S HA -0.244 4.226 4.470 -0.000 0.000 0.233 136 S C 2.450 176.997 174.600 -0.089 0.000 1.030 136 S CA 1.210 59.473 58.200 0.104 0.000 1.003 136 S CB -0.903 62.302 63.200 0.008 0.000 0.813 136 S HN 0.648 nan 8.310 nan 0.000 0.477 137 G N 1.099 109.683 108.800 -0.360 0.000 2.402 137 G HA2 -0.086 3.873 3.960 -0.000 0.000 0.216 137 G HA3 -0.086 3.873 3.960 -0.000 0.000 0.216 137 G C 1.035 175.471 174.900 -0.773 0.000 1.162 137 G CA 0.474 44.863 45.100 -1.185 0.000 0.777 137 G HN 0.517 nan 8.290 nan 0.000 0.539 138 F N 0.144 119.806 119.950 -0.481 0.000 2.192 138 F HA -0.037 4.490 4.527 -0.000 0.000 0.301 138 F C 2.226 177.827 175.800 -0.331 0.000 1.079 138 F CA 0.721 58.485 58.000 -0.393 0.000 1.303 138 F CB -0.698 38.008 39.000 -0.488 0.000 1.024 138 F HN 0.160 nan 8.300 nan 0.000 0.494 139 Y N -0.447 119.918 120.300 0.107 0.000 2.517 139 Y HA -0.015 4.535 4.550 -0.000 0.000 0.281 139 Y C 2.368 178.282 175.900 0.023 0.000 1.125 139 Y CA 1.032 59.166 58.100 0.057 0.000 1.283 139 Y CB -1.013 37.468 38.460 0.034 0.000 1.042 139 Y HN 0.104 nan 8.280 nan 0.000 0.547 140 T N -4.298 110.323 114.554 0.112 0.000 3.087 140 T HA -0.000 4.350 4.350 -0.000 0.000 0.237 140 T C 1.592 176.394 174.700 0.171 0.000 0.990 140 T CA 0.092 62.253 62.100 0.102 0.000 1.160 140 T CB -0.819 68.092 68.868 0.072 0.000 0.923 140 T HN -0.050 nan 8.240 nan 0.000 0.442 141 F N 3.627 123.563 119.950 -0.023 0.000 2.127 141 F HA -0.228 4.299 4.527 -0.000 0.000 0.299 141 F C 2.886 178.667 175.800 -0.032 0.000 1.068 141 F CA 1.172 59.152 58.000 -0.033 0.000 1.263 141 F CB -1.507 37.473 39.000 -0.035 0.000 1.016 141 F HN 0.427 nan 8.300 nan 0.000 0.491 142 S N -0.163 115.641 115.700 0.173 0.000 2.371 142 S HA -0.120 4.350 4.470 -0.000 0.000 0.224 142 S C 2.151 176.771 174.600 0.033 0.000 1.029 142 S CA 0.910 59.166 58.200 0.094 0.000 0.978 142 S CB -1.004 62.248 63.200 0.086 0.000 0.833 142 S HN 0.399 nan 8.310 nan 0.000 0.466 143 L N 0.431 121.651 121.223 -0.004 0.000 2.042 143 L HA -0.093 4.247 4.340 -0.000 0.000 0.210 143 L C 2.464 179.236 176.870 -0.164 0.000 1.076 143 L CA 1.129 55.895 54.840 -0.124 0.000 0.749 143 L CB -0.648 41.373 42.059 -0.064 0.000 0.893 143 L HN 0.280 nan 8.230 nan 0.000 0.432 144 L N -0.900 120.239 121.223 -0.140 0.000 2.156 144 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 144 L C 2.101 178.883 176.870 -0.147 0.000 1.095 144 L CA 1.142 55.811 54.840 -0.285 0.000 0.770 144 L CB -0.598 40.962 42.059 -0.833 0.000 0.914 144 L HN 0.165 nan 8.230 nan 0.000 0.439 145 D N -1.389 118.994 120.400 -0.028 0.000 2.178 145 D HA -0.212 4.428 4.640 -0.000 0.000 0.201 145 D C 2.045 178.400 176.300 0.092 0.000 0.980 145 D CA 1.073 55.129 54.000 0.093 0.000 0.842 145 D CB -0.062 40.779 40.800 0.068 0.000 0.948 145 D HN 0.359 nan 8.370 nan 0.000 0.472 146 H N 0.273 119.296 119.070 -0.078 0.000 2.307 146 H HA -0.019 4.537 4.556 -0.000 0.000 0.303 146 H C 1.542 176.875 175.328 0.007 0.000 1.073 146 H CA 1.533 57.514 56.048 -0.112 0.000 1.338 146 H CB 0.087 29.647 29.762 -0.338 0.000 1.389 146 H HN 0.370 nan 8.280 nan 0.000 0.503 147 H N -2.200 117.039 119.070 0.282 0.000 2.553 147 H HA -0.000 4.556 4.556 -0.000 0.000 0.276 147 H C 0.139 175.546 175.328 0.132 0.000 0.979 147 H CA -0.246 55.914 56.048 0.187 0.000 1.268 147 H CB 0.195 30.011 29.762 0.091 0.000 1.450 147 H HN 0.167 nan 8.280 nan 0.000 0.527 148 Y N 2.927 123.310 120.300 0.139 0.000 2.811 148 Y HA -0.007 4.543 4.550 -0.000 0.000 0.334 148 Y C -0.192 175.777 175.900 0.116 0.000 1.247 148 Y CA -0.124 58.041 58.100 0.109 0.000 1.526 148 Y CB 0.282 38.814 38.460 0.120 0.000 1.284 148 Y HN 0.037 nan 8.280 nan 0.000 0.586 149 R N 6.248 126.257 120.500 -0.817 0.000 2.651 149 R HA 0.235 4.575 4.340 -0.000 0.000 0.278 149 R C -2.352 173.414 176.300 -0.889 0.000 1.010 149 R CA -2.305 53.453 56.100 -0.570 0.000 0.896 149 R CB 1.298 31.457 30.300 -0.236 0.000 1.211 149 R HN 0.378 nan 8.270 nan 0.000 0.456 150 P HA -0.089 nan 4.420 nan 0.000 0.226 150 P C 0.331 177.550 177.300 -0.135 0.000 1.153 150 P CA 0.973 63.951 63.100 -0.204 0.000 0.777 150 P CB 0.269 31.969 31.700 0.000 0.000 0.794 151 D N -2.316 118.000 120.400 -0.141 0.000 2.347 151 D HA -0.048 4.592 4.640 -0.000 0.000 0.213 151 D C 0.755 177.008 176.300 -0.079 0.000 0.985 151 D CA 0.102 54.054 54.000 -0.080 0.000 0.879 151 D CB -0.743 40.020 40.800 -0.062 0.000 0.919 151 D HN 0.048 nan 8.370 nan 0.000 0.526 152 M N 1.549 121.071 119.600 -0.131 0.000 2.219 152 M HA -0.013 4.467 4.480 -0.000 0.000 0.340 152 M C 0.687 176.970 176.300 -0.029 0.000 1.135 152 M CA 0.501 55.747 55.300 -0.090 0.000 0.976 152 M CB 0.478 33.005 32.600 -0.122 0.000 1.713 152 M HN 0.193 nan 8.290 nan 0.000 0.457 153 T N -0.729 113.816 114.554 -0.015 0.000 2.874 153 T HA 0.201 4.551 4.350 -0.000 0.000 0.281 153 T C 1.005 175.719 174.700 0.022 0.000 0.994 153 T CA -0.717 61.386 62.100 0.005 0.000 1.015 153 T CB 1.136 70.003 68.868 -0.003 0.000 1.028 153 T HN 0.689 nan 8.240 nan 0.000 0.523 154 T N 0.642 115.215 114.554 0.033 0.000 2.746 154 T HA -0.094 4.256 4.350 -0.000 0.000 0.267 154 T C 1.791 176.510 174.700 0.031 0.000 1.039 154 T CA 1.670 63.798 62.100 0.046 0.000 1.142 154 T CB -0.489 68.406 68.868 0.045 0.000 0.866 154 T HN 0.826 nan 8.240 nan 0.000 0.444 155 E N 1.395 121.602 120.200 0.013 0.000 2.130 155 E HA -0.159 4.191 4.350 -0.000 0.000 0.196 155 E C 2.035 178.630 176.600 -0.008 0.000 0.998 155 E CA 1.510 57.907 56.400 -0.004 0.000 0.806 155 E CB -0.159 29.534 29.700 -0.011 0.000 0.738 155 E HN 0.594 nan 8.360 nan 0.000 0.459 156 E N -1.158 119.041 120.200 -0.002 0.000 2.112 156 E HA -0.016 4.334 4.350 -0.000 0.000 0.190 156 E C 2.025 178.637 176.600 0.019 0.000 0.979 156 E CA 0.665 57.062 56.400 -0.005 0.000 0.814 156 E CB -0.297 29.393 29.700 -0.016 0.000 0.762 156 E HN 0.404 nan 8.360 nan 0.000 0.460 157 G N 1.630 110.457 108.800 0.044 0.000 2.459 157 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.217 157 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.217 157 G C 1.573 176.527 174.900 0.091 0.000 1.183 157 G CA 0.695 45.846 45.100 0.086 0.000 0.776 157 G HN 0.085 nan 8.290 nan 0.000 0.552 158 L N 0.382 121.647 121.223 0.071 0.000 1.990 158 L HA -0.162 4.178 4.340 -0.000 0.000 0.213 158 L C 2.670 179.557 176.870 0.030 0.000 1.072 158 L CA 1.731 56.612 54.840 0.069 0.000 0.755 158 L CB -0.506 41.549 42.059 -0.008 0.000 0.889 158 L HN 0.215 nan 8.230 nan 0.000 0.432 159 D N -0.213 120.176 120.400 -0.018 0.000 2.133 159 D HA -0.213 4.427 4.640 -0.000 0.000 0.195 159 D C 2.032 178.354 176.300 0.037 0.000 0.997 159 D CA 1.510 55.494 54.000 -0.028 0.000 0.840 159 D CB -0.019 40.758 40.800 -0.037 0.000 0.947 159 D HN 0.161 nan 8.370 nan 0.000 0.452 160 L N 1.546 122.809 121.223 0.066 0.000 1.961 160 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 160 L C 2.344 179.293 176.870 0.132 0.000 1.072 160 L CA 1.446 56.350 54.840 0.106 0.000 0.749 160 L CB -1.265 40.866 42.059 0.119 0.000 0.889 160 L HN 0.053 nan 8.230 nan 0.000 0.432 161 L N -0.155 121.158 121.223 0.151 0.000 2.151 161 L HA -0.325 4.015 4.340 -0.000 0.000 0.215 161 L C 2.615 179.645 176.870 0.266 0.000 1.084 161 L CA 2.240 57.190 54.840 0.185 0.000 0.764 161 L CB -0.411 41.779 42.059 0.219 0.000 0.891 161 L HN 0.576 nan 8.230 nan 0.000 0.435 162 K N -0.165 120.436 120.400 0.334 0.000 2.057 162 K HA -0.247 4.073 4.320 -0.000 0.000 0.207 162 K C 1.958 178.711 176.600 0.255 0.000 1.049 162 K CA 1.806 58.373 56.287 0.467 0.000 0.931 162 K CB -0.480 32.145 32.500 0.208 0.000 0.714 162 K HN 0.271 nan 8.250 nan 0.000 0.440 163 L N 1.364 122.685 121.223 0.164 0.000 1.994 163 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 163 L C 2.086 179.024 176.870 0.113 0.000 1.071 163 L CA 1.731 56.645 54.840 0.123 0.000 0.745 163 L CB -0.853 41.276 42.059 0.117 0.000 0.892 163 L HN 0.480 nan 8.230 nan 0.000 0.431 164 C N -1.761 117.603 119.300 0.106 0.000 2.401 164 C HA -0.187 4.273 4.460 -0.000 0.000 0.276 164 C C 2.724 177.756 174.990 0.070 0.000 1.233 164 C CA 0.967 60.031 59.018 0.078 0.000 1.753 164 C CB -1.170 26.606 27.740 0.061 0.000 2.029 164 C HN 0.494 nan 8.230 nan 0.000 0.478 165 V N 0.504 120.470 119.914 0.086 0.000 2.307 165 V HA -0.270 3.850 4.120 -0.000 0.000 0.245 165 V C 2.485 178.663 176.094 0.139 0.000 1.045 165 V CA 2.009 64.364 62.300 0.091 0.000 1.024 165 V CB -0.928 30.938 31.823 0.071 0.000 0.651 165 V HN 0.610 nan 8.190 nan 0.000 0.449 166 Q N -0.286 119.592 119.800 0.130 0.000 2.152 166 Q HA -0.297 4.043 4.340 -0.000 0.000 0.206 166 Q C 2.284 178.330 176.000 0.076 0.000 0.985 166 Q CA 1.997 57.862 55.803 0.104 0.000 0.863 166 Q CB -0.194 28.601 28.738 0.095 0.000 0.904 166 Q HN 0.660 nan 8.270 nan 0.000 0.422 167 E N 1.033 121.274 120.200 0.070 0.000 2.046 167 E HA -0.113 4.237 4.350 -0.000 0.000 0.190 167 E C 1.755 178.353 176.600 -0.002 0.000 0.982 167 E CA 0.835 57.263 56.400 0.047 0.000 0.800 167 E CB -0.264 29.479 29.700 0.071 0.000 0.756 167 E HN 0.295 nan 8.360 nan 0.000 0.449 168 L N 0.674 121.898 121.223 0.001 0.000 2.081 168 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 168 L C 2.376 179.277 176.870 0.052 0.000 1.080 168 L CA 1.781 56.569 54.840 -0.087 0.000 0.754 168 L CB -0.354 41.630 42.059 -0.124 0.000 0.893 168 L HN 0.248 nan 8.230 nan 0.000 0.433 169 E N -0.315 119.979 120.200 0.156 0.000 2.072 169 E HA -0.259 4.091 4.350 -0.000 0.000 0.190 169 E C 2.072 178.665 176.600 -0.011 0.000 0.982 169 E CA 1.022 57.474 56.400 0.086 0.000 0.803 169 E CB -0.034 29.684 29.700 0.030 0.000 0.755 169 E HN 0.253 nan 8.360 nan 0.000 0.453 170 K N 0.804 121.196 120.400 -0.014 0.000 2.148 170 K HA -0.081 4.239 4.320 -0.000 0.000 0.204 170 K C 1.681 178.252 176.600 -0.048 0.000 1.050 170 K CA 1.126 57.399 56.287 -0.024 0.000 0.942 170 K CB 0.347 32.846 32.500 -0.001 0.000 0.724 170 K HN -0.112 nan 8.250 nan 0.000 0.446 171 R N -0.791 119.646 120.500 -0.104 0.000 2.476 171 R HA 0.237 4.577 4.340 -0.000 0.000 0.276 171 R C 0.035 176.179 176.300 -0.261 0.000 0.941 171 R CA -0.074 55.950 56.100 -0.126 0.000 1.088 171 R CB 0.250 30.525 30.300 -0.042 0.000 1.216 171 R HN 0.243 nan 8.270 nan 0.000 0.533 172 M N 1.873 121.266 119.600 -0.345 0.000 2.188 172 M HA 0.226 4.706 4.480 -0.000 0.000 0.357 172 M C -1.520 174.717 176.300 -0.104 0.000 1.204 172 M CA -1.880 53.220 55.300 -0.333 0.000 1.095 172 M CB 1.738 34.119 32.600 -0.366 0.000 1.604 172 M HN -0.237 nan 8.290 nan 0.000 0.464 173 P HA -0.060 nan 4.420 nan 0.000 0.217 173 P C -0.129 177.163 177.300 -0.013 0.000 1.150 173 P CA 1.093 64.172 63.100 -0.035 0.000 0.832 173 P CB 0.176 31.855 31.700 -0.035 0.000 0.787 174 M N 0.105 119.717 119.600 0.021 0.000 2.242 174 M HA 0.123 4.603 4.480 -0.000 0.000 0.344 174 M C 0.063 176.403 176.300 0.067 0.000 1.140 174 M CA -0.584 54.749 55.300 0.055 0.000 1.160 174 M CB -0.259 32.401 32.600 0.100 0.000 1.491 174 M HN -0.175 nan 8.290 nan 0.000 0.459 175 D N 2.242 122.643 120.400 0.001 0.000 2.473 175 D HA 0.246 4.886 4.640 -0.000 0.000 0.226 175 D C 0.355 176.592 176.300 -0.105 0.000 1.089 175 D CA -0.459 53.459 54.000 -0.137 0.000 0.883 175 D CB -0.041 40.680 40.800 -0.131 0.000 1.029 175 D HN 0.395 nan 8.370 nan 0.000 0.517 176 F N 1.411 121.341 119.950 -0.034 0.000 2.802 176 F HA 0.280 4.807 4.527 -0.000 0.000 0.300 176 F C 0.833 176.616 175.800 -0.029 0.000 1.168 176 F CA -0.693 57.292 58.000 -0.026 0.000 1.433 176 F CB -0.329 38.654 39.000 -0.027 0.000 1.115 176 F HN 0.071 nan 8.300 nan 0.000 0.582 177 K N 0.894 121.121 120.400 -0.288 0.000 3.071 177 K HA -0.145 4.175 4.320 -0.000 0.000 0.265 177 K C 0.754 177.286 176.600 -0.114 0.000 1.060 177 K CA 0.777 56.959 56.287 -0.175 0.000 0.767 177 K CB -2.130 30.337 32.500 -0.056 0.000 1.241 177 K HN 1.123 nan 8.250 nan 0.000 0.486 178 G N -1.871 106.813 108.800 -0.193 0.000 2.828 178 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.463 178 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.463 178 G C -0.129 174.860 174.900 0.148 0.000 1.394 178 G CA -0.013 45.085 45.100 -0.004 0.000 0.862 178 G HN 1.110 nan 8.290 nan 0.000 0.540 179 V N -2.138 117.789 119.914 0.022 0.000 3.126 179 V HA 0.911 5.031 4.120 -0.000 0.000 0.314 179 V C 0.293 176.331 176.094 -0.093 0.000 1.138 179 V CA -1.360 60.917 62.300 -0.039 0.000 1.034 179 V CB 2.129 33.878 31.823 -0.123 0.000 1.075 179 V HN 1.141 nan 8.190 nan 0.000 0.442 180 I N 1.462 121.990 120.570 -0.070 0.000 2.436 180 I HA 0.571 4.741 4.170 -0.000 0.000 0.289 180 I C -0.737 175.359 176.117 -0.034 0.000 1.010 180 I CA -0.827 60.450 61.300 -0.039 0.000 1.098 180 I CB 2.101 40.090 38.000 -0.018 0.000 1.266 180 I HN 0.486 nan 8.210 nan 0.000 0.434 181 V N 6.527 126.446 119.914 0.008 0.000 2.732 181 V HA 0.538 4.658 4.120 -0.000 0.000 0.310 181 V C -0.198 175.932 176.094 0.059 0.000 1.053 181 V CA -0.653 61.676 62.300 0.049 0.000 0.957 181 V CB 2.110 34.019 31.823 0.143 0.000 1.018 181 V HN 0.646 nan 8.190 nan 0.000 0.452 182 K N 3.444 123.879 120.400 0.057 0.000 2.523 182 K HA 0.640 4.960 4.320 -0.000 0.000 0.257 182 K C -1.680 174.956 176.600 0.061 0.000 0.932 182 K CA -0.596 55.721 56.287 0.050 0.000 0.812 182 K CB 2.595 35.113 32.500 0.030 0.000 1.326 182 K HN 0.490 nan 8.250 nan 0.000 0.433 183 I N 2.320 122.924 120.570 0.057 0.000 2.433 183 I HA 0.417 4.587 4.170 -0.000 0.000 0.292 183 I C -0.482 175.672 176.117 0.061 0.000 1.001 183 I CA -1.325 60.014 61.300 0.065 0.000 1.119 183 I CB 1.850 39.886 38.000 0.060 0.000 1.289 183 I HN 0.150 nan 8.210 nan 0.000 0.438 184 V N 4.860 124.828 119.914 0.089 0.000 2.495 184 V HA 0.533 4.653 4.120 -0.000 0.000 0.298 184 V C -0.631 175.558 176.094 0.157 0.000 1.031 184 V CA -0.242 62.125 62.300 0.112 0.000 0.871 184 V CB 1.680 33.589 31.823 0.144 0.000 0.988 184 V HN 1.009 nan 8.190 nan 0.000 0.432 185 D N 2.225 122.685 120.400 0.100 0.000 2.851 185 D HA 0.215 4.855 4.640 -0.000 0.000 0.339 185 D C 0.767 176.827 176.300 -0.400 0.000 1.347 185 D CA -0.356 53.603 54.000 -0.067 0.000 0.888 185 D CB 0.779 41.537 40.800 -0.070 0.000 1.431 185 D HN 0.380 nan 8.370 nan 0.000 0.509 186 K N -0.869 118.896 120.400 -1.060 0.000 2.304 186 K HA -0.203 4.117 4.320 -0.000 0.000 0.204 186 K C 0.083 176.576 176.600 -0.178 0.000 1.044 186 K CA 1.858 57.678 56.287 -0.778 0.000 0.932 186 K CB -0.424 31.714 32.500 -0.603 0.000 0.735 186 K HN 0.332 nan 8.250 nan 0.000 0.468 187 D N 0.474 120.800 120.400 -0.123 0.000 2.369 187 D HA 0.156 4.796 4.640 -0.000 0.000 0.211 187 D C 0.888 177.139 176.300 -0.082 0.000 1.077 187 D CA 0.858 54.827 54.000 -0.051 0.000 0.842 187 D CB 1.024 41.788 40.800 -0.061 0.000 0.947 187 D HN 0.496 nan 8.370 nan 0.000 0.509 188 G N 0.976 109.713 108.800 -0.104 0.000 2.472 188 G HA2 -0.172 3.787 3.960 -0.000 0.000 0.205 188 G HA3 -0.172 3.787 3.960 -0.000 0.000 0.205 188 G C -0.738 174.105 174.900 -0.096 0.000 1.270 188 G CA -0.800 44.159 45.100 -0.236 0.000 0.974 188 G HN 0.127 nan 8.290 nan 0.000 0.542 189 I N 1.442 121.956 120.570 -0.094 0.000 2.437 189 I HA 0.695 4.865 4.170 -0.000 0.000 0.298 189 I C 0.706 176.809 176.117 -0.025 0.000 0.984 189 I CA -0.697 60.582 61.300 -0.034 0.000 1.214 189 I CB 1.813 39.798 38.000 -0.025 0.000 1.365 189 I HN 0.872 nan 8.210 nan 0.000 0.469 190 R N 4.188 124.686 120.500 -0.003 0.000 2.739 190 R HA 0.511 4.851 4.340 -0.000 0.000 0.271 190 R C -1.459 174.852 176.300 0.017 0.000 1.010 190 R CA -1.028 55.073 56.100 0.002 0.000 0.897 190 R CB 1.730 32.031 30.300 0.001 0.000 1.236 190 R HN 0.523 nan 8.270 nan 0.000 0.466 191 Q N 1.613 121.426 119.800 0.020 0.000 2.325 191 Q HA 0.256 4.596 4.340 -0.000 0.000 0.262 191 Q C -0.504 175.522 176.000 0.045 0.000 0.968 191 Q CA -0.741 55.082 55.803 0.032 0.000 0.877 191 Q CB 2.048 30.801 28.738 0.026 0.000 1.253 191 Q HN 0.605 nan 8.270 nan 0.000 0.448 192 V N 5.132 125.086 119.914 0.067 0.000 2.588 192 V HA -0.101 4.019 4.120 -0.000 0.000 0.329 192 V C 1.000 177.153 176.094 0.099 0.000 1.688 192 V CA 0.638 62.990 62.300 0.086 0.000 1.686 192 V CB -1.173 30.728 31.823 0.130 0.000 1.383 192 V HN 0.791 nan 8.190 nan 0.000 0.492 193 D N 0.646 121.087 120.400 0.069 0.000 2.430 193 D HA -0.175 4.465 4.640 -0.000 0.000 0.260 193 D C 0.115 176.459 176.300 0.074 0.000 1.244 193 D CA 0.551 54.590 54.000 0.066 0.000 0.986 193 D CB -0.063 40.762 40.800 0.042 0.000 0.925 193 D HN 0.633 nan 8.370 nan 0.000 0.506 194 D N -1.277 119.180 120.400 0.096 0.000 2.540 194 D HA 0.076 4.716 4.640 -0.000 0.000 0.229 194 D C 0.438 176.807 176.300 0.115 0.000 1.250 194 D CA -0.472 53.574 54.000 0.075 0.000 0.817 194 D CB -0.076 40.742 40.800 0.030 0.000 1.060 194 D HN 0.083 nan 8.370 nan 0.000 0.508 195 F N 1.133 121.093 119.950 0.017 0.000 2.717 195 F HA 0.194 4.721 4.527 -0.000 0.000 0.295 195 F C 1.944 177.757 175.800 0.022 0.000 1.117 195 F CA 0.533 58.546 58.000 0.022 0.000 1.361 195 F CB 0.598 39.615 39.000 0.029 0.000 1.112 195 F HN -0.151 nan 8.300 nan 0.000 0.594 196 Q N 1.011 120.955 119.800 0.240 0.000 2.304 196 Q HA 0.273 4.613 4.340 -0.000 0.000 0.204 196 Q C 1.062 177.119 176.000 0.095 0.000 0.936 196 Q CA 1.349 57.225 55.803 0.122 0.000 0.878 196 Q CB -0.383 28.399 28.738 0.074 0.000 0.983 196 Q HN 0.116 nan 8.270 nan 0.000 0.516 197 A N 1.399 124.272 122.820 0.088 0.000 3.019 197 A HA 0.293 4.613 4.320 -0.000 0.000 0.262 197 A C -0.093 177.524 177.584 0.054 0.000 1.509 197 A CA -0.161 51.910 52.037 0.056 0.000 1.159 197 A CB -0.486 18.540 19.000 0.042 0.000 1.042 197 A HN 0.439 nan 8.150 nan 0.000 0.641 198 Q N 0.000 119.844 119.800 0.074 0.000 2.315 198 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 198 Q CA 0.000 55.840 55.803 0.062 0.000 1.022 198 Q CB 0.000 28.773 28.738 0.057 0.000 1.108 198 Q HN 0.000 nan 8.270 nan 0.000 0.481