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 1zb9_1_B DATA FIRST_RESID 3 DATA SEQUENCE SLEKVLYTAI VTATGGRDGS VVSSDNVLNV KLSVPQGLGG PGGSGTNPEQ DATA SEQUENCE LFAAGYSAXF IGALKFVANK EKVDLPAEPR VEGRVGIGEI PGGFGLVVEL DATA SEQUENCE RIAVSGMERS MLQTLVDKAH RVCPYSNATR GNIDVVLILI D VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.579 174.600 -0.035 0.000 1.055 3 S CA 0.000 58.179 58.200 -0.035 0.000 1.107 3 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 4 L N 3.938 125.138 121.223 -0.038 0.000 2.275 4 L HA 0.645 4.985 4.340 0.000 0.000 0.288 4 L C 1.526 178.378 176.870 -0.030 0.000 1.046 4 L CA 0.808 55.626 54.840 -0.036 0.000 0.805 4 L CB 0.805 42.839 42.059 -0.041 0.000 1.193 4 L HN 0.993 nan 8.230 nan 0.000 0.426 5 E N 2.209 122.394 120.200 -0.025 0.000 2.170 5 E HA 0.326 4.676 4.350 0.000 0.000 0.191 5 E C 0.882 177.470 176.600 -0.020 0.000 0.981 5 E CA 1.385 57.772 56.400 -0.021 0.000 0.830 5 E CB -0.159 29.530 29.700 -0.017 0.000 0.775 5 E HN 0.565 nan 8.360 nan 0.000 0.470 6 K N -0.448 119.940 120.400 -0.021 0.000 2.469 6 K HA 0.724 5.044 4.320 0.000 0.000 0.254 6 K C -0.964 175.624 176.600 -0.019 0.000 0.939 6 K CA -0.251 56.025 56.287 -0.018 0.000 0.812 6 K CB 1.840 34.333 32.500 -0.012 0.000 1.301 6 K HN 0.390 nan 8.250 nan 0.000 0.433 7 V N 3.801 123.704 119.914 -0.019 0.000 2.459 7 V HA 0.384 4.504 4.120 0.000 0.000 0.295 7 V C 1.181 177.277 176.094 0.003 0.000 1.029 7 V CA -0.588 61.702 62.300 -0.018 0.000 0.874 7 V CB 1.347 33.146 31.823 -0.040 0.000 0.985 7 V HN 0.855 nan 8.190 nan 0.000 0.438 8 L N 3.584 124.824 121.223 0.029 0.000 2.249 8 L HA 0.230 4.570 4.340 0.000 0.000 0.207 8 L C 0.219 177.171 176.870 0.137 0.000 1.090 8 L CA 1.085 55.963 54.840 0.063 0.000 0.802 8 L CB 0.072 42.167 42.059 0.059 0.000 0.947 8 L HN 0.677 nan 8.230 nan 0.000 0.453 9 Y N -0.689 119.605 120.300 -0.009 0.000 2.513 9 Y HA 0.359 4.909 4.550 -0.000 0.000 0.340 9 Y C -1.190 174.709 175.900 -0.001 0.000 1.055 9 Y CA -0.826 57.273 58.100 -0.002 0.000 1.020 9 Y CB 1.953 40.416 38.460 0.005 0.000 1.301 9 Y HN -0.313 nan 8.280 nan 0.000 0.453 10 T N 5.235 119.190 114.554 -0.999 0.000 2.847 10 T HA 0.707 5.057 4.350 0.000 0.000 0.291 10 T C -0.592 173.524 174.700 -0.973 0.000 0.998 10 T CA -0.437 61.224 62.100 -0.733 0.000 0.967 10 T CB 0.962 69.619 68.868 -0.351 0.000 0.954 10 T HN 0.809 nan 8.240 nan 0.000 0.441 11 A N 4.144 126.615 122.820 -0.582 0.000 2.363 11 A HA 0.786 5.106 4.320 0.000 0.000 0.270 11 A C -0.216 177.296 177.584 -0.121 0.000 1.121 11 A CA -0.462 51.455 52.037 -0.201 0.000 0.800 11 A CB 0.016 19.075 19.000 0.099 0.000 1.052 11 A HN 0.874 nan 8.150 nan 0.000 0.493 12 I N 2.745 123.281 120.570 -0.057 0.000 2.499 12 I HA 0.516 4.686 4.170 0.000 0.000 0.288 12 I C -0.483 175.633 176.117 -0.001 0.000 1.048 12 I CA -0.817 60.460 61.300 -0.038 0.000 1.062 12 I CB 2.071 40.041 38.000 -0.049 0.000 1.238 12 I HN 0.593 nan 8.210 nan 0.000 0.426 13 V N 1.557 121.471 119.914 0.000 0.000 3.078 13 V HA 0.744 4.864 4.120 0.000 0.000 0.311 13 V C -0.683 175.412 176.094 0.002 0.000 1.138 13 V CA -0.324 61.982 62.300 0.010 0.000 1.007 13 V CB 2.233 34.068 31.823 0.020 0.000 1.045 13 V HN 0.671 nan 8.190 nan 0.000 0.432 14 T N 2.548 117.104 114.554 0.004 0.000 2.840 14 T HA 0.839 5.189 4.350 0.000 0.000 0.287 14 T C -0.210 174.491 174.700 0.001 0.000 0.991 14 T CA 0.154 62.254 62.100 -0.000 0.000 0.964 14 T CB 1.274 70.141 68.868 -0.001 0.000 0.954 14 T HN 1.444 nan 8.240 nan 0.000 0.438 15 A N 2.899 125.718 122.820 -0.002 0.000 2.324 15 A HA 0.922 5.242 4.320 0.000 0.000 0.330 15 A C 0.182 177.763 177.584 -0.004 0.000 1.165 15 A CA -0.787 51.249 52.037 -0.002 0.000 0.813 15 A CB 0.823 19.821 19.000 -0.004 0.000 1.197 15 A HN 0.843 nan 8.150 nan 0.000 0.484 16 T N -1.507 113.045 114.554 -0.004 0.000 2.933 16 T HA 0.668 5.018 4.350 0.000 0.000 0.305 16 T C 0.683 175.380 174.700 -0.005 0.000 1.092 16 T CA 0.222 62.319 62.100 -0.004 0.000 1.008 16 T CB 1.273 70.140 68.868 -0.003 0.000 1.102 16 T HN 2.476 nan 8.240 nan 0.000 0.469 17 G N 1.197 109.993 108.800 -0.006 0.000 2.579 17 G HA2 0.255 4.215 3.960 0.000 0.000 0.222 17 G HA3 0.255 4.215 3.960 0.000 0.000 0.222 17 G C 1.202 176.095 174.900 -0.011 0.000 1.201 17 G CA 0.900 45.996 45.100 -0.007 0.000 0.710 17 G HN 2.706 nan 8.290 nan 0.000 0.516 18 G N -0.613 108.179 108.800 -0.012 0.000 2.443 18 G HA2 -0.002 3.958 3.960 0.000 0.000 0.209 18 G HA3 -0.002 3.958 3.960 0.000 0.000 0.209 18 G C 0.487 175.374 174.900 -0.021 0.000 1.176 18 G CA 0.630 45.719 45.100 -0.018 0.000 1.074 18 G HN 1.048 nan 8.290 nan 0.000 0.577 19 R N 0.579 121.060 120.500 -0.032 0.000 2.285 19 R HA 0.066 4.406 4.340 0.000 0.000 0.213 19 R C 0.841 177.125 176.300 -0.027 0.000 1.068 19 R CA 1.227 57.306 56.100 -0.036 0.000 1.004 19 R CB 0.027 30.291 30.300 -0.059 0.000 0.873 19 R HN 0.368 nan 8.270 nan 0.000 0.467 20 D N -0.110 120.277 120.400 -0.021 0.000 2.891 20 D HA 0.163 4.803 4.640 0.000 0.000 0.312 20 D C -0.003 176.291 176.300 -0.011 0.000 1.354 20 D CA -0.129 53.861 54.000 -0.015 0.000 0.838 20 D CB 0.281 41.072 40.800 -0.015 0.000 1.117 20 D HN 0.169 nan 8.370 nan 0.000 0.473 21 G N -0.660 108.134 108.800 -0.010 0.000 3.259 21 G HA2 0.628 4.588 3.960 0.000 0.000 0.178 21 G HA3 0.628 4.588 3.960 0.000 0.000 0.178 21 G C -0.850 174.048 174.900 -0.004 0.000 1.129 21 G CA -0.281 44.815 45.100 -0.006 0.000 0.816 21 G HN 0.278 nan 8.290 nan 0.000 0.634 22 S N -1.924 113.774 115.700 -0.002 0.000 2.618 22 S HA 0.789 5.259 4.470 0.000 0.000 0.277 22 S C -1.491 173.110 174.600 0.002 0.000 1.138 22 S CA -0.688 57.513 58.200 0.001 0.000 0.844 22 S CB 1.965 65.166 63.200 0.002 0.000 1.127 22 S HN 0.994 nan 8.310 nan 0.000 0.474 23 V N 0.851 120.768 119.914 0.006 0.000 2.733 23 V HA 0.698 4.818 4.120 0.000 0.000 0.306 23 V C -1.164 174.937 176.094 0.012 0.000 1.084 23 V CA -0.596 61.709 62.300 0.008 0.000 0.905 23 V CB 1.798 33.628 31.823 0.011 0.000 1.010 23 V HN 0.899 nan 8.190 nan 0.000 0.424 24 V N 2.833 122.754 119.914 0.012 0.000 2.638 24 V HA 0.534 4.654 4.120 0.000 0.000 0.306 24 V C 0.239 176.344 176.094 0.019 0.000 1.052 24 V CA -0.594 61.715 62.300 0.015 0.000 0.885 24 V CB 2.361 34.191 31.823 0.011 0.000 0.999 24 V HN 1.032 nan 8.190 nan 0.000 0.424 25 S N 2.418 118.134 115.700 0.026 0.000 2.593 25 S HA 0.144 4.614 4.470 0.000 0.000 0.269 25 S C 1.434 176.051 174.600 0.028 0.000 1.334 25 S CA 0.135 58.355 58.200 0.033 0.000 1.015 25 S CB 1.216 64.447 63.200 0.050 0.000 0.912 25 S HN 1.187 nan 8.310 nan 0.000 0.541 26 S N -0.001 115.715 115.700 0.027 0.000 2.469 26 S HA -0.147 4.323 4.470 0.000 0.000 0.238 26 S C 0.698 175.314 174.600 0.027 0.000 0.998 26 S CA 0.953 59.165 58.200 0.020 0.000 0.957 26 S CB -0.777 62.429 63.200 0.010 0.000 0.764 26 S HN 0.910 nan 8.310 nan 0.000 0.514 27 D N -0.071 120.352 120.400 0.039 0.000 2.402 27 D HA 0.192 4.832 4.640 0.000 0.000 0.216 27 D C 0.226 176.545 176.300 0.031 0.000 1.128 27 D CA -0.349 53.674 54.000 0.038 0.000 0.833 27 D CB -0.760 40.073 40.800 0.055 0.000 0.971 27 D HN 0.156 nan 8.370 nan 0.000 0.503 28 N N -0.372 118.344 118.700 0.027 0.000 2.857 28 N HA -0.232 4.508 4.740 0.000 0.000 0.242 28 N C 1.500 177.024 175.510 0.022 0.000 0.983 28 N CA 1.169 54.231 53.050 0.021 0.000 0.934 28 N CB -1.690 36.807 38.487 0.017 0.000 1.115 28 N HN 0.456 nan 8.380 nan 0.000 0.593 29 V N -2.762 117.169 119.914 0.028 0.000 2.427 29 V HA 0.033 4.153 4.120 0.000 0.000 0.248 29 V C 1.141 177.249 176.094 0.024 0.000 1.051 29 V CA 1.337 63.651 62.300 0.025 0.000 1.048 29 V CB -0.285 31.555 31.823 0.028 0.000 0.666 29 V HN 0.220 nan 8.190 nan 0.000 0.456 30 L N 2.976 124.217 121.223 0.029 0.000 2.272 30 L HA 0.605 4.945 4.340 0.000 0.000 0.284 30 L C -0.602 176.282 176.870 0.022 0.000 1.045 30 L CA -0.116 54.740 54.840 0.027 0.000 0.842 30 L CB 0.357 42.437 42.059 0.036 0.000 1.224 30 L HN 0.379 nan 8.230 nan 0.000 0.430 31 N N 4.845 123.556 118.700 0.017 0.000 2.664 31 N HA 0.431 5.171 4.740 0.000 0.000 0.257 31 N C -1.430 174.087 175.510 0.012 0.000 1.108 31 N CA -0.197 52.862 53.050 0.014 0.000 0.822 31 N CB 1.316 39.810 38.487 0.012 0.000 1.199 31 N HN 0.365 nan 8.380 nan 0.000 0.529 32 V N 0.144 120.065 119.914 0.011 0.000 3.001 32 V HA 0.728 4.848 4.120 0.000 0.000 0.314 32 V C -0.464 175.634 176.094 0.007 0.000 1.099 32 V CA -0.905 61.401 62.300 0.009 0.000 0.989 32 V CB 2.191 34.020 31.823 0.011 0.000 1.040 32 V HN 0.123 nan 8.190 nan 0.000 0.434 33 K N 2.185 122.588 120.400 0.005 0.000 2.138 33 K HA 0.748 5.068 4.320 0.000 0.000 0.263 33 K C -1.254 175.347 176.600 0.001 0.000 0.965 33 K CA -0.542 55.746 56.287 0.002 0.000 0.868 33 K CB 1.904 34.405 32.500 0.001 0.000 1.083 33 K HN 0.632 nan 8.250 nan 0.000 0.443 34 L N 0.968 122.190 121.223 -0.001 0.000 2.334 34 L HA 0.447 4.787 4.340 0.000 0.000 0.276 34 L C 0.070 176.936 176.870 -0.008 0.000 1.014 34 L CA -0.169 54.669 54.840 -0.004 0.000 0.815 34 L CB 1.825 43.881 42.059 -0.006 0.000 1.268 34 L HN 0.782 nan 8.230 nan 0.000 0.428 35 S N 0.884 116.579 115.700 -0.009 0.000 2.549 35 S HA 0.788 5.258 4.470 0.000 0.000 0.280 35 S C -0.870 173.720 174.600 -0.017 0.000 1.109 35 S CA -0.871 57.322 58.200 -0.012 0.000 0.905 35 S CB 1.693 64.888 63.200 -0.008 0.000 1.081 35 S HN 0.181 nan 8.310 nan 0.000 0.477 36 V N 3.172 123.073 119.914 -0.022 0.000 2.432 36 V HA 0.370 4.490 4.120 0.000 0.000 0.271 36 V C -2.218 173.863 176.094 -0.022 0.000 1.046 36 V CA -1.634 60.648 62.300 -0.031 0.000 0.945 36 V CB 0.535 32.336 31.823 -0.038 0.000 0.992 36 V HN 0.749 nan 8.190 nan 0.000 0.471 37 P HA 0.102 nan 4.420 nan 0.000 0.269 37 P C 0.682 177.977 177.300 -0.009 0.000 1.215 37 P CA -0.044 63.048 63.100 -0.013 0.000 0.780 37 P CB 0.502 32.196 31.700 -0.011 0.000 0.898 38 Q N 1.371 121.169 119.800 -0.003 0.000 2.181 38 Q HA -0.129 4.211 4.340 0.000 0.000 0.205 38 Q C 2.211 178.215 176.000 0.008 0.000 0.980 38 Q CA 1.712 57.516 55.803 0.002 0.000 0.862 38 Q CB -0.751 27.989 28.738 0.004 0.000 0.905 38 Q HN 0.697 nan 8.270 nan 0.000 0.429 39 G N 0.822 109.627 108.800 0.008 0.000 2.448 39 G HA2 -0.176 3.784 3.960 0.000 0.000 0.219 39 G HA3 -0.176 3.784 3.960 0.000 0.000 0.219 39 G C 1.140 176.056 174.900 0.026 0.000 1.127 39 G CA 0.398 45.509 45.100 0.018 0.000 0.766 39 G HN 0.228 nan 8.290 nan 0.000 0.552 40 L N 0.328 121.554 121.223 0.006 0.000 2.741 40 L HA 0.318 4.658 4.340 0.000 0.000 0.237 40 L C 1.791 178.662 176.870 0.001 0.000 1.178 40 L CA 0.261 55.097 54.840 -0.008 0.000 0.973 40 L CB 0.169 42.182 42.059 -0.077 0.000 1.255 40 L HN 0.319 nan 8.230 nan 0.000 0.498 41 G N -0.136 108.673 108.800 0.016 0.000 2.162 41 G HA2 -0.242 3.718 3.960 0.000 0.000 0.260 41 G HA3 -0.242 3.718 3.960 0.000 0.000 0.260 41 G C 0.566 175.468 174.900 0.004 0.000 0.976 41 G CA -0.014 45.097 45.100 0.018 0.000 0.655 41 G HN 0.526 nan 8.290 nan 0.000 0.533 42 G N -0.194 108.603 108.800 -0.005 0.000 2.562 42 G HA2 0.643 4.603 3.960 0.000 0.000 0.275 42 G HA3 0.643 4.603 3.960 0.000 0.000 0.275 42 G C -0.656 174.242 174.900 -0.004 0.000 1.196 42 G CA -0.368 44.727 45.100 -0.009 0.000 0.908 42 G HN 0.145 nan 8.290 nan 0.000 0.524 43 P HA 0.162 nan 4.420 nan 0.000 0.253 43 P C 1.099 178.397 177.300 -0.003 0.000 1.260 43 P CA 0.889 63.988 63.100 -0.002 0.000 0.800 43 P CB 0.095 31.794 31.700 -0.002 0.000 1.162 44 G N -0.271 108.526 108.800 -0.005 0.000 2.598 44 G HA2 0.178 4.138 3.960 0.000 0.000 0.244 44 G HA3 0.178 4.138 3.960 0.000 0.000 0.244 44 G C -0.046 174.851 174.900 -0.005 0.000 1.302 44 G CA -0.245 44.852 45.100 -0.005 0.000 0.903 44 G HN 0.722 nan 8.290 nan 0.000 0.575 45 G N -3.341 105.457 108.800 -0.004 0.000 2.369 45 G HA2 0.565 4.525 3.960 0.000 0.000 0.295 45 G HA3 0.565 4.525 3.960 0.000 0.000 0.295 45 G C 0.567 175.465 174.900 -0.003 0.000 1.298 45 G CA 0.842 45.940 45.100 -0.003 0.000 0.940 45 G HN 2.326 nan 8.290 nan 0.000 0.536 46 S N -0.941 114.757 115.700 -0.002 0.000 2.557 46 S HA 0.536 5.006 4.470 0.000 0.000 0.223 46 S C 1.125 175.724 174.600 -0.001 0.000 0.969 46 S CA 0.836 59.036 58.200 -0.001 0.000 0.927 46 S CB 0.531 63.731 63.200 -0.001 0.000 0.806 46 S HN 1.755 nan 8.310 nan 0.000 0.489 47 G N 0.774 109.573 108.800 -0.002 0.000 2.504 47 G HA2 0.465 4.425 3.960 0.000 0.000 0.288 47 G HA3 0.465 4.425 3.960 0.000 0.000 0.288 47 G C -0.110 174.790 174.900 -0.001 0.000 1.182 47 G CA -0.284 44.816 45.100 -0.001 0.000 0.894 47 G HN 0.248 nan 8.290 nan 0.000 0.521 48 T N -0.868 113.687 114.554 0.002 0.000 2.914 48 T HA 0.498 4.848 4.350 0.000 0.000 0.313 48 T C 0.270 174.972 174.700 0.004 0.000 1.137 48 T CA -0.052 62.050 62.100 0.005 0.000 0.946 48 T CB 0.362 69.236 68.868 0.010 0.000 1.558 48 T HN 0.939 nan 8.240 nan 0.000 0.565 49 N N -1.510 117.196 118.700 0.010 0.000 2.927 49 N HA 0.421 5.161 4.740 0.000 0.000 0.248 49 N C -2.736 172.788 175.510 0.025 0.000 1.443 49 N CA -1.279 51.776 53.050 0.007 0.000 0.870 49 N CB 0.834 39.320 38.487 -0.002 0.000 1.444 49 N HN 0.103 nan 8.380 nan 0.000 0.519 50 P HA -0.119 nan 4.420 nan 0.000 0.216 50 P C 0.472 177.837 177.300 0.107 0.000 1.153 50 P CA 1.495 64.622 63.100 0.045 0.000 0.858 50 P CB 0.209 31.916 31.700 0.012 0.000 0.789 51 E N -0.599 119.658 120.200 0.096 0.000 2.077 51 E HA -0.176 4.174 4.350 0.000 0.000 0.193 51 E C 2.172 178.838 176.600 0.110 0.000 0.989 51 E CA 1.176 57.660 56.400 0.140 0.000 0.800 51 E CB -0.782 28.969 29.700 0.086 0.000 0.746 51 E HN 0.378 nan 8.360 nan 0.000 0.452 52 Q N -0.162 119.675 119.800 0.062 0.000 2.079 52 Q HA -0.071 4.269 4.340 0.000 0.000 0.200 52 Q C 2.257 178.288 176.000 0.051 0.000 0.974 52 Q CA 0.897 56.721 55.803 0.034 0.000 0.840 52 Q CB -0.100 28.649 28.738 0.019 0.000 0.898 52 Q HN 0.289 nan 8.270 nan 0.000 0.430 53 L N -0.361 120.909 121.223 0.079 0.000 2.017 53 L HA -0.192 4.149 4.340 0.000 0.000 0.208 53 L C 2.339 179.301 176.870 0.153 0.000 1.073 53 L CA 0.965 55.859 54.840 0.090 0.000 0.745 53 L CB -0.473 41.636 42.059 0.083 0.000 0.894 53 L HN 0.231 nan 8.230 nan 0.000 0.432 54 F N 1.031 120.986 119.950 0.009 0.000 2.113 54 F HA -0.158 4.369 4.527 0.000 0.000 0.297 54 F C 2.432 178.249 175.800 0.029 0.000 1.103 54 F CA 0.976 58.988 58.000 0.020 0.000 1.248 54 F CB -0.698 38.335 39.000 0.056 0.000 0.999 54 F HN 0.001 nan 8.300 nan 0.000 0.475 55 A N 0.619 123.392 122.820 -0.079 0.000 1.908 55 A HA -0.103 4.217 4.320 0.000 0.000 0.218 55 A C 2.506 180.009 177.584 -0.135 0.000 1.181 55 A CA 2.276 54.188 52.037 -0.208 0.000 0.627 55 A CB -1.597 17.331 19.000 -0.120 0.000 0.818 55 A HN 0.518 nan 8.150 nan 0.000 0.445 56 A N -0.587 122.200 122.820 -0.056 0.000 1.858 56 A HA 0.111 4.431 4.320 0.000 0.000 0.216 56 A C 2.468 180.019 177.584 -0.055 0.000 1.190 56 A CA 2.056 54.069 52.037 -0.039 0.000 0.617 56 A CB -1.478 17.517 19.000 -0.007 0.000 0.827 56 A HN 0.769 nan 8.150 nan 0.000 0.443 57 G N -2.121 106.637 108.800 -0.070 0.000 2.418 57 G HA2 -0.251 3.709 3.960 0.000 0.000 0.217 57 G HA3 -0.251 3.709 3.960 0.000 0.000 0.217 57 G C 1.618 176.327 174.900 -0.319 0.000 1.158 57 G CA 1.119 46.110 45.100 -0.182 0.000 0.771 57 G HN 0.603 nan 8.290 nan 0.000 0.545 58 Y N 2.011 122.024 120.300 -0.478 0.000 2.114 58 Y HA -0.246 4.304 4.550 0.000 0.000 0.284 58 Y C 3.375 179.177 175.900 -0.164 0.000 1.143 58 Y CA 1.614 59.462 58.100 -0.419 0.000 1.135 58 Y CB 0.085 38.228 38.460 -0.527 0.000 0.980 58 Y HN 0.397 nan 8.280 nan 0.000 0.499 59 S N 0.791 116.497 115.700 0.009 0.000 2.356 59 S HA -0.123 4.347 4.470 0.000 0.000 0.223 59 S C 1.357 176.008 174.600 0.086 0.000 1.032 59 S CA 0.354 58.551 58.200 -0.005 0.000 1.005 59 S CB -1.104 62.047 63.200 -0.082 0.000 0.867 59 S HN 0.452 nan 8.310 nan 0.000 0.449 63 I N 0.748 121.426 120.570 0.180 0.000 2.179 63 I HA -0.192 3.978 4.170 0.000 0.000 0.242 63 I C 2.539 178.673 176.117 0.029 0.000 1.088 63 I CA 1.947 63.303 61.300 0.093 0.000 1.357 63 I CB -0.838 37.213 38.000 0.084 0.000 1.051 63 I HN 0.369 nan 8.210 nan 0.000 0.409 64 G N 0.284 109.108 108.800 0.040 0.000 2.408 64 G HA2 -0.197 3.763 3.960 0.000 0.000 0.217 64 G HA3 -0.197 3.763 3.960 0.000 0.000 0.217 64 G C 1.860 176.778 174.900 0.031 0.000 1.150 64 G CA 0.746 45.870 45.100 0.040 0.000 0.776 64 G HN 0.486 nan 8.290 nan 0.000 0.542 65 A N 0.570 123.364 122.820 -0.044 0.000 1.933 65 A HA 0.079 4.399 4.320 0.000 0.000 0.218 65 A C 2.428 179.957 177.584 -0.091 0.000 1.175 65 A CA 1.247 53.230 52.037 -0.090 0.000 0.628 65 A CB -0.375 18.459 19.000 -0.278 0.000 0.814 65 A HN 0.362 nan 8.150 nan 0.000 0.444 66 L N -0.813 120.292 121.223 -0.198 0.000 2.027 66 L HA -0.196 4.144 4.340 0.000 0.000 0.206 66 L C 2.615 179.467 176.870 -0.029 0.000 1.074 66 L CA 1.753 56.518 54.840 -0.125 0.000 0.745 66 L CB -0.452 41.555 42.059 -0.086 0.000 0.898 66 L HN 0.338 nan 8.230 nan 0.000 0.433 67 K N -0.560 119.843 120.400 0.004 0.000 2.063 67 K HA -0.235 4.085 4.320 0.000 0.000 0.208 67 K C 2.058 178.676 176.600 0.028 0.000 1.048 67 K CA 1.742 58.041 56.287 0.019 0.000 0.928 67 K CB -0.352 32.171 32.500 0.037 0.000 0.713 67 K HN 0.097 nan 8.250 nan 0.000 0.442 68 F N 1.844 121.765 119.950 -0.047 0.000 2.046 68 F HA -0.252 4.275 4.527 0.000 0.000 0.297 68 F C 2.076 177.855 175.800 -0.035 0.000 1.123 68 F CA 1.689 59.667 58.000 -0.037 0.000 1.199 68 F CB -0.615 38.362 39.000 -0.039 0.000 0.972 68 F HN -0.144 nan 8.300 nan 0.000 0.474 69 V N -0.279 119.530 119.914 -0.176 0.000 2.407 69 V HA -0.143 3.977 4.120 0.000 0.000 0.248 69 V C 2.455 178.413 176.094 -0.227 0.000 1.055 69 V CA 1.600 63.749 62.300 -0.251 0.000 1.049 69 V CB -2.160 29.643 31.823 -0.033 0.000 0.662 69 V HN 0.441 nan 8.190 nan 0.000 0.455 70 A N 1.396 124.130 122.820 -0.144 0.000 1.877 70 A HA -0.267 4.053 4.320 0.000 0.000 0.216 70 A C 2.337 179.839 177.584 -0.137 0.000 1.186 70 A CA 2.181 54.155 52.037 -0.105 0.000 0.620 70 A CB -1.031 17.933 19.000 -0.061 0.000 0.822 70 A HN 0.669 nan 8.150 nan 0.000 0.443 71 N N 0.207 118.801 118.700 -0.176 0.000 2.084 71 N HA -0.207 4.533 4.740 0.000 0.000 0.190 71 N C 1.791 177.167 175.510 -0.223 0.000 1.030 71 N CA 1.978 54.925 53.050 -0.172 0.000 0.849 71 N CB -0.339 38.053 38.487 -0.159 0.000 1.012 71 N HN 0.601 nan 8.380 nan 0.000 0.423 72 K N 0.434 120.603 120.400 -0.385 0.000 2.103 72 K HA -0.093 4.227 4.320 0.000 0.000 0.207 72 K C 1.057 177.539 176.600 -0.197 0.000 1.048 72 K CA 1.135 57.208 56.287 -0.357 0.000 0.930 72 K CB 0.080 32.234 32.500 -0.576 0.000 0.716 72 K HN 0.135 nan 8.250 nan 0.000 0.444 73 E N 0.151 120.250 120.200 -0.169 0.000 2.502 73 E HA -0.053 4.297 4.350 0.000 0.000 0.194 73 E C 0.287 176.841 176.600 -0.077 0.000 1.062 73 E CA 0.903 57.244 56.400 -0.100 0.000 0.867 73 E CB 0.326 29.979 29.700 -0.079 0.000 0.888 73 E HN 0.395 nan 8.360 nan 0.000 0.510 74 K N -0.154 120.194 120.400 -0.087 0.000 3.125 74 K HA -0.152 4.168 4.320 0.000 0.000 0.268 74 K C -0.062 176.509 176.600 -0.049 0.000 1.078 74 K CA 1.005 57.255 56.287 -0.062 0.000 0.775 74 K CB -2.819 29.652 32.500 -0.048 0.000 1.253 74 K HN 0.055 nan 8.250 nan 0.000 0.486 75 V N 2.023 121.905 119.914 -0.053 0.000 2.378 75 V HA 0.307 4.427 4.120 0.000 0.000 0.288 75 V C 0.004 176.077 176.094 -0.035 0.000 1.016 75 V CA -1.138 61.139 62.300 -0.038 0.000 0.840 75 V CB 1.773 33.575 31.823 -0.036 0.000 0.994 75 V HN 0.536 nan 8.190 nan 0.000 0.431 76 D N 4.510 124.894 120.400 -0.025 0.000 2.371 76 D HA 0.176 4.816 4.640 0.000 0.000 0.256 76 D C -0.186 176.105 176.300 -0.015 0.000 1.193 76 D CA -0.299 53.689 54.000 -0.020 0.000 0.881 76 D CB 1.782 42.573 40.800 -0.016 0.000 1.143 76 D HN 0.150 nan 8.370 nan 0.000 0.473 77 L N 5.974 127.189 121.223 -0.014 0.000 2.433 77 L HA 0.101 4.441 4.340 0.000 0.000 0.275 77 L C -0.683 176.185 176.870 -0.004 0.000 1.128 77 L CA -1.246 53.590 54.840 -0.007 0.000 0.875 77 L CB 0.338 42.394 42.059 -0.004 0.000 1.171 77 L HN 0.279 nan 8.230 nan 0.000 0.463 78 P HA 0.006 nan 4.420 nan 0.000 0.230 78 P C -0.077 177.223 177.300 0.000 0.000 1.158 78 P CA 0.582 63.681 63.100 -0.002 0.000 0.769 78 P CB 0.602 32.301 31.700 -0.001 0.000 0.807 79 A N -0.719 122.103 122.820 0.003 0.000 2.587 79 A HA 0.413 4.733 4.320 0.000 0.000 0.293 79 A C -0.519 177.069 177.584 0.007 0.000 1.087 79 A CA -0.680 51.360 52.037 0.004 0.000 0.692 79 A CB 1.159 20.162 19.000 0.005 0.000 1.291 79 A HN -0.187 nan 8.150 nan 0.000 0.407 80 E N 1.558 121.763 120.200 0.008 0.000 2.417 80 E HA 0.210 4.560 4.350 0.000 0.000 0.261 80 E C -2.173 174.437 176.600 0.018 0.000 1.000 80 E CA -0.961 55.447 56.400 0.012 0.000 0.919 80 E CB 0.284 29.990 29.700 0.010 0.000 0.955 80 E HN 0.262 nan 8.360 nan 0.000 0.455 81 P HA 0.057 nan 4.420 nan 0.000 0.268 81 P C -0.189 177.132 177.300 0.036 0.000 1.205 81 P CA 0.116 63.238 63.100 0.037 0.000 0.771 81 P CB 0.563 32.297 31.700 0.056 0.000 0.858 82 R N 2.376 122.894 120.500 0.031 0.000 2.393 82 R HA 0.499 4.840 4.340 0.000 0.000 0.310 82 R C -1.542 174.771 176.300 0.022 0.000 0.968 82 R CA -0.686 55.426 56.100 0.019 0.000 0.867 82 R CB 1.121 31.424 30.300 0.005 0.000 1.124 82 R HN 0.252 nan 8.270 nan 0.000 0.450 83 V N 4.145 124.068 119.914 0.015 0.000 2.407 83 V HA 0.235 4.355 4.120 0.000 0.000 0.291 83 V C -0.037 176.026 176.094 -0.052 0.000 1.018 83 V CA -0.781 61.512 62.300 -0.012 0.000 0.842 83 V CB 1.644 33.479 31.823 0.019 0.000 0.996 83 V HN 0.684 nan 8.190 nan 0.000 0.426 84 E N 3.726 123.880 120.200 -0.077 0.000 2.089 84 E HA 0.519 4.869 4.350 0.000 0.000 0.284 84 E C 0.193 176.711 176.600 -0.138 0.000 1.023 84 E CA -0.326 56.022 56.400 -0.087 0.000 0.819 84 E CB 1.212 30.869 29.700 -0.073 0.000 1.076 84 E HN 0.830 nan 8.360 nan 0.000 0.396 85 G N 4.422 113.133 108.800 -0.147 0.000 2.367 85 G HA2 0.439 4.399 3.960 0.000 0.000 0.314 85 G HA3 0.439 4.399 3.960 0.000 0.000 0.314 85 G C -0.624 174.169 174.900 -0.178 0.000 1.130 85 G CA -0.625 44.345 45.100 -0.216 0.000 0.864 85 G HN 0.512 nan 8.290 nan 0.000 0.486 86 R N 0.836 121.215 120.500 -0.202 0.000 2.628 86 R HA 0.535 4.875 4.340 0.000 0.000 0.288 86 R C -1.506 174.709 176.300 -0.141 0.000 0.980 86 R CA -0.757 55.260 56.100 -0.138 0.000 0.891 86 R CB 2.894 33.129 30.300 -0.109 0.000 1.188 86 R HN 0.330 nan 8.270 nan 0.000 0.450 87 V N 1.899 121.767 119.914 -0.076 0.000 2.443 87 V HA 0.500 4.620 4.120 0.000 0.000 0.293 87 V C 0.219 176.332 176.094 0.032 0.000 1.021 87 V CA -0.756 61.537 62.300 -0.012 0.000 0.848 87 V CB 1.824 33.680 31.823 0.055 0.000 0.998 87 V HN 0.956 nan 8.190 nan 0.000 0.424 88 G N 3.845 112.671 108.800 0.043 0.000 2.410 88 G HA2 0.764 4.724 3.960 0.000 0.000 0.330 88 G HA3 0.764 4.724 3.960 0.000 0.000 0.330 88 G C -1.126 173.824 174.900 0.084 0.000 1.142 88 G CA -0.532 44.597 45.100 0.049 0.000 0.902 88 G HN 0.696 nan 8.290 nan 0.000 0.491 89 I N 1.152 121.773 120.570 0.085 0.000 2.533 89 I HA 0.763 4.933 4.170 0.000 0.000 0.290 89 I C 0.130 176.343 176.117 0.159 0.000 1.056 89 I CA -0.498 60.873 61.300 0.119 0.000 1.057 89 I CB 1.880 39.926 38.000 0.077 0.000 1.240 89 I HN 0.730 nan 8.210 nan 0.000 0.423 90 G N 5.169 114.096 108.800 0.212 0.000 2.727 90 G HA2 0.418 4.378 3.960 0.000 0.000 0.289 90 G HA3 0.418 4.378 3.960 0.000 0.000 0.289 90 G C -1.684 173.331 174.900 0.192 0.000 1.418 90 G CA -0.664 44.561 45.100 0.209 0.000 0.818 90 G HN 0.588 nan 8.290 nan 0.000 0.486 91 E N -0.422 119.788 120.200 0.017 0.000 2.354 91 E HA 0.483 4.833 4.350 0.000 0.000 0.269 91 E C -0.005 176.520 176.600 -0.125 0.000 1.036 91 E CA -0.052 56.212 56.400 -0.226 0.000 0.876 91 E CB 1.651 31.191 29.700 -0.266 0.000 1.009 91 E HN 0.546 nan 8.360 nan 0.000 0.416 92 I N -1.603 118.873 120.570 -0.157 0.000 3.279 92 I HA 0.532 4.702 4.170 0.000 0.000 0.315 92 I C -2.683 173.377 176.117 -0.096 0.000 1.187 92 I CA -3.302 57.951 61.300 -0.079 0.000 0.953 92 I CB 1.777 39.762 38.000 -0.025 0.000 1.279 92 I HN 0.136 nan 8.210 nan 0.000 0.465 93 P HA 0.268 nan 4.420 nan 0.000 0.264 93 P C 0.492 177.763 177.300 -0.048 0.000 1.236 93 P CA 0.847 63.916 63.100 -0.051 0.000 0.811 93 P CB 0.477 32.160 31.700 -0.030 0.000 0.840 94 G N 2.047 110.809 108.800 -0.064 0.000 2.231 94 G HA2 0.079 4.039 3.960 0.000 0.000 0.206 94 G HA3 0.079 4.039 3.960 0.000 0.000 0.206 94 G C 0.429 175.295 174.900 -0.056 0.000 0.996 94 G CA 0.095 45.168 45.100 -0.045 0.000 0.645 94 G HN 0.936 nan 8.290 nan 0.000 0.498 95 G N -0.916 107.805 108.800 -0.131 0.000 2.251 95 G HA2 0.476 4.436 3.960 0.000 0.000 0.058 95 G HA3 0.476 4.436 3.960 0.000 0.000 0.058 95 G C -0.905 173.735 174.900 -0.434 0.000 0.922 95 G CA 0.078 45.059 45.100 -0.199 0.000 1.133 95 G HN 0.865 nan 8.290 nan 0.000 0.410 96 F N 1.083 121.040 119.950 0.011 0.000 2.579 96 F HA 0.794 5.321 4.527 0.000 0.000 0.324 96 F C 0.775 176.586 175.800 0.020 0.000 1.058 96 F CA 0.070 58.080 58.000 0.016 0.000 0.944 96 F CB 2.433 41.443 39.000 0.017 0.000 1.245 96 F HN 0.769 nan 8.300 nan 0.000 0.477 97 G N 0.868 109.798 108.800 0.217 0.000 2.642 97 G HA2 0.746 4.706 3.960 0.000 0.000 0.293 97 G HA3 0.746 4.706 3.960 0.000 0.000 0.293 97 G C -1.909 173.079 174.900 0.147 0.000 1.341 97 G CA -0.844 44.340 45.100 0.141 0.000 0.916 97 G HN 0.552 nan 8.290 nan 0.000 0.474 98 L N -0.097 121.207 121.223 0.135 0.000 2.322 98 L HA 0.842 5.182 4.340 0.000 0.000 0.269 98 L C -0.378 176.579 176.870 0.145 0.000 1.012 98 L CA -1.269 53.666 54.840 0.157 0.000 0.815 98 L CB 2.034 44.219 42.059 0.209 0.000 1.295 98 L HN 0.410 nan 8.230 nan 0.000 0.438 99 V N 1.844 121.838 119.914 0.133 0.000 2.925 99 V HA 0.658 4.778 4.120 0.000 0.000 0.311 99 V C -1.122 175.014 176.094 0.070 0.000 1.104 99 V CA -0.426 61.932 62.300 0.097 0.000 0.954 99 V CB 2.582 34.437 31.823 0.054 0.000 1.022 99 V HN 0.422 nan 8.190 nan 0.000 0.427 100 V N 5.170 125.102 119.914 0.030 0.000 2.604 100 V HA 0.635 4.755 4.120 0.000 0.000 0.305 100 V C -0.536 175.454 176.094 -0.173 0.000 1.043 100 V CA -0.536 61.707 62.300 -0.095 0.000 0.888 100 V CB 1.937 33.681 31.823 -0.132 0.000 0.995 100 V HN 0.981 nan 8.190 nan 0.000 0.429 101 E N 4.368 124.429 120.200 -0.231 0.000 2.216 101 E HA 0.559 4.909 4.350 0.000 0.000 0.260 101 E C -1.501 174.903 176.600 -0.326 0.000 0.880 101 E CA -0.483 55.775 56.400 -0.237 0.000 0.765 101 E CB 2.217 31.825 29.700 -0.154 0.000 1.174 101 E HN 0.504 nan 8.360 nan 0.000 0.417 102 L N 3.492 124.468 121.223 -0.412 0.000 2.298 102 L HA 0.515 4.855 4.340 0.000 0.000 0.284 102 L C -0.048 176.624 176.870 -0.330 0.000 1.013 102 L CA -0.622 53.934 54.840 -0.474 0.000 0.824 102 L CB 1.214 42.792 42.059 -0.801 0.000 1.221 102 L HN 0.314 nan 8.230 nan 0.000 0.418 103 R N 4.054 124.417 120.500 -0.228 0.000 2.215 103 R HA 0.552 4.892 4.340 0.000 0.000 0.336 103 R C -0.991 175.243 176.300 -0.109 0.000 0.996 103 R CA -0.630 55.382 56.100 -0.147 0.000 0.847 103 R CB 1.290 31.524 30.300 -0.109 0.000 1.127 103 R HN 0.442 nan 8.270 nan 0.000 0.465 104 I N 2.173 122.696 120.570 -0.078 0.000 2.377 104 I HA 0.397 4.567 4.170 0.000 0.000 0.293 104 I C -0.012 176.106 176.117 0.002 0.000 0.987 104 I CA -0.219 61.075 61.300 -0.010 0.000 1.185 104 I CB 2.037 40.072 38.000 0.058 0.000 1.341 104 I HN 0.542 nan 8.210 nan 0.000 0.455 105 A N 5.983 128.809 122.820 0.011 0.000 2.330 105 A HA 0.834 5.154 4.320 0.000 0.000 0.313 105 A C -0.966 176.629 177.584 0.017 0.000 1.124 105 A CA -0.519 51.523 52.037 0.007 0.000 0.774 105 A CB 1.244 20.243 19.000 -0.002 0.000 1.198 105 A HN 0.441 nan 8.150 nan 0.000 0.465 106 V N 2.577 122.500 119.914 0.016 0.000 2.385 106 V HA 0.270 4.390 4.120 0.000 0.000 0.277 106 V C 0.588 176.687 176.094 0.008 0.000 1.012 106 V CA -0.511 61.798 62.300 0.015 0.000 0.832 106 V CB 1.124 32.959 31.823 0.019 0.000 1.028 106 V HN 0.965 nan 8.190 nan 0.000 0.436 107 S N 3.549 119.252 115.700 0.005 0.000 2.546 107 S HA 0.418 4.888 4.470 0.000 0.000 0.290 107 S C 1.441 176.042 174.600 0.002 0.000 1.290 107 S CA 1.303 59.504 58.200 0.002 0.000 1.069 107 S CB 0.357 63.557 63.200 0.001 0.000 0.846 107 S HN 1.970 nan 8.310 nan 0.000 0.495 108 G N 3.807 112.607 108.800 0.001 0.000 2.195 108 G HA2 -0.266 3.694 3.960 0.000 0.000 0.246 108 G HA3 -0.266 3.694 3.960 0.000 0.000 0.246 108 G C 0.044 174.944 174.900 0.001 0.000 0.984 108 G CA 0.356 45.457 45.100 0.000 0.000 0.633 108 G HN 0.831 nan 8.290 nan 0.000 0.525 109 M N 1.963 121.564 119.600 0.002 0.000 2.209 109 M HA 0.545 5.025 4.480 0.000 0.000 0.355 109 M C 0.029 176.331 176.300 0.003 0.000 1.171 109 M CA -0.688 54.613 55.300 0.003 0.000 1.069 109 M CB 0.645 33.249 32.600 0.006 0.000 1.622 109 M HN 0.060 nan 8.290 nan 0.000 0.459 110 E N 3.547 123.748 120.200 0.002 0.000 2.452 110 E HA -0.006 4.344 4.350 0.000 0.000 0.261 110 E C 0.720 177.323 176.600 0.005 0.000 0.987 110 E CA 0.063 56.465 56.400 0.002 0.000 0.926 110 E CB 0.436 30.137 29.700 0.002 0.000 0.934 110 E HN 0.646 nan 8.360 nan 0.000 0.452 111 R N 1.570 122.073 120.500 0.004 0.000 2.091 111 R HA -0.144 4.196 4.340 0.000 0.000 0.238 111 R C 2.180 178.485 176.300 0.008 0.000 1.136 111 R CA 1.622 57.725 56.100 0.005 0.000 0.959 111 R CB -1.073 29.229 30.300 0.002 0.000 0.856 111 R HN 0.645 nan 8.270 nan 0.000 0.437 112 S N 0.719 116.423 115.700 0.007 0.000 2.370 112 S HA -0.199 4.271 4.470 0.000 0.000 0.226 112 S C 2.010 176.617 174.600 0.011 0.000 1.033 112 S CA 1.550 59.755 58.200 0.009 0.000 1.011 112 S CB -0.283 62.922 63.200 0.007 0.000 0.852 112 S HN 0.178 nan 8.310 nan 0.000 0.457 113 M N 1.400 121.005 119.600 0.009 0.000 2.132 113 M HA 0.208 4.688 4.480 0.000 0.000 0.263 113 M C 1.929 178.238 176.300 0.015 0.000 1.065 113 M CA 1.117 56.423 55.300 0.009 0.000 1.122 113 M CB -1.013 31.589 32.600 0.004 0.000 1.365 113 M HN 0.380 nan 8.290 nan 0.000 0.411 114 L N 0.233 121.467 121.223 0.017 0.000 2.046 114 L HA -0.179 4.161 4.340 0.000 0.000 0.208 114 L C 2.356 179.249 176.870 0.039 0.000 1.077 114 L CA 2.151 57.007 54.840 0.027 0.000 0.747 114 L CB -1.273 40.801 42.059 0.025 0.000 0.896 114 L HN 0.520 nan 8.230 nan 0.000 0.432 115 Q N -0.838 118.981 119.800 0.031 0.000 2.061 115 Q HA -0.197 4.143 4.340 0.000 0.000 0.204 115 Q C 2.076 178.105 176.000 0.049 0.000 0.984 115 Q CA 2.834 58.659 55.803 0.037 0.000 0.846 115 Q CB -0.668 28.085 28.738 0.025 0.000 0.902 115 Q HN 0.554 nan 8.270 nan 0.000 0.421 116 T N 0.886 115.462 114.554 0.037 0.000 2.684 116 T HA -0.120 4.230 4.350 0.000 0.000 0.267 116 T C 1.695 176.422 174.700 0.045 0.000 1.036 116 T CA 1.498 63.621 62.100 0.038 0.000 1.148 116 T CB -0.276 68.606 68.868 0.023 0.000 0.863 116 T HN 0.238 nan 8.240 nan 0.000 0.436 117 L N 0.564 121.810 121.223 0.038 0.000 2.056 117 L HA -0.053 4.287 4.340 0.000 0.000 0.207 117 L C 2.684 179.590 176.870 0.060 0.000 1.078 117 L CA 0.797 55.655 54.840 0.031 0.000 0.749 117 L CB -0.720 41.348 42.059 0.014 0.000 0.901 117 L HN 0.144 nan 8.230 nan 0.000 0.433 118 V N -0.020 119.957 119.914 0.106 0.000 2.343 118 V HA -0.288 3.832 4.120 0.000 0.000 0.247 118 V C 2.144 178.388 176.094 0.249 0.000 1.051 118 V CA 1.913 64.343 62.300 0.216 0.000 1.036 118 V CB -0.482 31.460 31.823 0.198 0.000 0.654 118 V HN 0.436 nan 8.190 nan 0.000 0.451 119 D N -0.086 120.416 120.400 0.169 0.000 2.117 119 D HA -0.149 4.491 4.640 0.000 0.000 0.197 119 D C 2.252 178.665 176.300 0.190 0.000 0.987 119 D CA 1.207 55.319 54.000 0.187 0.000 0.829 119 D CB -0.176 40.698 40.800 0.123 0.000 0.961 119 D HN 0.435 nan 8.370 nan 0.000 0.460 120 K N 0.631 121.104 120.400 0.123 0.000 2.057 120 K HA -0.001 4.319 4.320 0.000 0.000 0.206 120 K C 2.161 178.821 176.600 0.100 0.000 1.050 120 K CA 1.023 57.368 56.287 0.097 0.000 0.935 120 K CB -0.053 32.481 32.500 0.057 0.000 0.715 120 K HN 0.006 nan 8.250 nan 0.000 0.439 121 A N 1.015 123.866 122.820 0.051 0.000 1.933 121 A HA -0.225 4.095 4.320 0.000 0.000 0.218 121 A C 1.945 179.554 177.584 0.041 0.000 1.175 121 A CA 1.446 53.421 52.037 -0.103 0.000 0.628 121 A CB -0.834 17.869 19.000 -0.496 0.000 0.814 121 A HN 0.413 nan 8.150 nan 0.000 0.444 122 H N -0.569 118.611 119.070 0.183 0.000 2.456 122 H HA -0.023 4.533 4.556 0.000 0.000 0.296 122 H C 2.142 177.599 175.328 0.216 0.000 1.079 122 H CA 1.104 57.374 56.048 0.370 0.000 1.322 122 H CB 0.117 30.088 29.762 0.348 0.000 1.388 122 H HN 0.460 nan 8.280 nan 0.000 0.538 123 R N 0.235 120.812 120.500 0.127 0.000 2.153 123 R HA -0.048 4.292 4.340 0.000 0.000 0.218 123 R C 2.255 178.565 176.300 0.016 0.000 1.072 123 R CA 1.180 57.295 56.100 0.026 0.000 0.990 123 R CB 0.210 30.543 30.300 0.055 0.000 0.889 123 R HN 0.273 nan 8.270 nan 0.000 0.452 124 V N -2.610 117.329 119.914 0.043 0.000 3.644 124 V HA 0.151 4.271 4.120 0.000 0.000 0.267 124 V C 0.989 177.078 176.094 -0.009 0.000 1.277 124 V CA -0.604 61.699 62.300 0.005 0.000 1.096 124 V CB -0.164 31.671 31.823 0.018 0.000 0.828 124 V HN 0.199 nan 8.190 nan 0.000 0.446 125 C N 3.495 122.830 119.300 0.059 0.000 2.648 125 C HA 0.329 4.789 4.460 0.000 0.000 0.406 125 C C -0.093 174.934 174.990 0.063 0.000 1.406 125 C CA -0.461 58.634 59.018 0.128 0.000 1.610 125 C CB 0.573 28.538 27.740 0.374 0.000 2.451 125 C HN 0.430 nan 8.230 nan 0.000 0.608 126 P HA -0.132 nan 4.420 nan 0.000 0.216 126 P C 0.642 177.730 177.300 -0.353 0.000 1.150 126 P CA 1.859 64.831 63.100 -0.213 0.000 0.843 126 P CB -0.076 31.443 31.700 -0.302 0.000 0.787 127 Y N -1.165 119.055 120.300 -0.133 0.000 2.373 127 Y HA -0.046 4.504 4.550 -0.000 0.000 0.293 127 Y C 2.519 178.242 175.900 -0.295 0.000 1.129 127 Y CA 1.094 58.982 58.100 -0.352 0.000 1.226 127 Y CB -0.832 37.129 38.460 -0.832 0.000 1.000 127 Y HN -0.070 nan 8.280 nan 0.000 0.549 128 S N -0.184 115.559 115.700 0.071 0.000 2.377 128 S HA -0.132 4.338 4.470 0.000 0.000 0.223 128 S C 1.761 176.373 174.600 0.021 0.000 1.030 128 S CA 0.924 59.254 58.200 0.216 0.000 0.970 128 S CB -0.208 63.147 63.200 0.258 0.000 0.830 128 S HN 0.488 nan 8.310 nan 0.000 0.473 129 N N 2.011 120.688 118.700 -0.039 0.000 2.188 129 N HA 0.046 4.786 4.740 0.000 0.000 0.184 129 N C 1.775 177.252 175.510 -0.054 0.000 1.018 129 N CA 1.136 54.149 53.050 -0.061 0.000 0.858 129 N CB -0.459 37.983 38.487 -0.076 0.000 0.989 129 N HN 0.403 nan 8.380 nan 0.000 0.426 130 A N 0.378 123.149 122.820 -0.083 0.000 1.969 130 A HA -0.096 4.224 4.320 0.000 0.000 0.218 130 A C 2.141 179.720 177.584 -0.008 0.000 1.169 130 A CA 2.035 54.025 52.037 -0.078 0.000 0.635 130 A CB -0.658 18.252 19.000 -0.150 0.000 0.810 130 A HN 0.474 nan 8.150 nan 0.000 0.445 131 T N -3.658 110.929 114.554 0.056 0.000 3.069 131 T HA 0.249 4.599 4.350 0.000 0.000 0.252 131 T C 0.776 175.543 174.700 0.113 0.000 1.053 131 T CA -0.172 62.001 62.100 0.122 0.000 0.964 131 T CB -0.276 68.749 68.868 0.262 0.000 1.005 131 T HN 0.234 nan 8.240 nan 0.000 0.532 132 R N 1.794 122.336 120.500 0.070 0.000 2.486 132 R HA 0.328 4.668 4.340 0.000 0.000 0.304 132 R C 1.634 177.967 176.300 0.055 0.000 0.913 132 R CA 1.300 57.432 56.100 0.053 0.000 1.124 132 R CB -0.965 29.337 30.300 0.003 0.000 0.891 132 R HN 0.513 nan 8.270 nan 0.000 0.410 133 G N 3.052 111.895 108.800 0.072 0.000 2.189 133 G HA2 -0.418 3.542 3.960 0.000 0.000 0.267 133 G HA3 -0.418 3.542 3.960 0.000 0.000 0.267 133 G C 0.664 175.599 174.900 0.058 0.000 0.975 133 G CA 0.873 46.008 45.100 0.059 0.000 0.644 133 G HN 0.743 nan 8.290 nan 0.000 0.537 134 N N -0.206 118.535 118.700 0.069 0.000 2.432 134 N HA 0.366 5.106 4.740 0.000 0.000 0.174 134 N C 0.979 176.536 175.510 0.079 0.000 1.037 134 N CA 0.907 53.995 53.050 0.063 0.000 0.892 134 N CB 0.374 38.895 38.487 0.056 0.000 1.049 134 N HN 0.772 nan 8.380 nan 0.000 0.442 135 I N -3.008 117.626 120.570 0.107 0.000 3.074 135 I HA 0.452 4.622 4.170 0.000 0.000 0.310 135 I C -1.596 174.594 176.117 0.121 0.000 1.153 135 I CA -1.135 60.236 61.300 0.117 0.000 0.993 135 I CB 2.124 40.218 38.000 0.156 0.000 1.237 135 I HN -0.298 nan 8.210 nan 0.000 0.443 136 D N 3.166 123.625 120.400 0.098 0.000 2.312 136 D HA 0.360 5.000 4.640 0.000 0.000 0.252 136 D C -0.559 175.788 176.300 0.078 0.000 1.150 136 D CA 0.036 54.083 54.000 0.078 0.000 0.870 136 D CB 2.367 43.194 40.800 0.044 0.000 1.153 136 D HN 0.273 nan 8.370 nan 0.000 0.457 137 V N 3.286 123.249 119.914 0.081 0.000 2.334 137 V HA 0.165 4.285 4.120 0.000 0.000 0.281 137 V C 0.227 176.248 176.094 -0.122 0.000 1.016 137 V CA -0.811 61.490 62.300 0.002 0.000 0.832 137 V CB 1.706 33.604 31.823 0.125 0.000 0.999 137 V HN 0.236 nan 8.190 nan 0.000 0.439 138 V N 6.780 126.597 119.914 -0.162 0.000 2.383 138 V HA 0.395 4.515 4.120 0.000 0.000 0.275 138 V C 0.034 175.974 176.094 -0.256 0.000 1.036 138 V CA -0.440 61.760 62.300 -0.166 0.000 0.889 138 V CB 1.336 33.091 31.823 -0.113 0.000 0.985 138 V HN 0.631 nan 8.190 nan 0.000 0.459 139 L N 6.789 127.852 121.223 -0.267 0.000 2.255 139 L HA 0.556 4.896 4.340 0.000 0.000 0.289 139 L C -0.418 176.346 176.870 -0.176 0.000 1.046 139 L CA -0.030 54.632 54.840 -0.297 0.000 0.816 139 L CB 0.726 42.602 42.059 -0.304 0.000 1.197 139 L HN 0.495 nan 8.230 nan 0.000 0.427 140 I N 4.381 124.850 120.570 -0.169 0.000 2.404 140 I HA 0.348 4.518 4.170 0.000 0.000 0.293 140 I C -0.237 175.831 176.117 -0.082 0.000 0.992 140 I CA -0.580 60.655 61.300 -0.108 0.000 1.149 140 I CB 1.995 39.933 38.000 -0.104 0.000 1.315 140 I HN 0.391 nan 8.210 nan 0.000 0.446 141 L N 7.149 128.342 121.223 -0.050 0.000 2.265 141 L HA 0.547 4.887 4.340 0.000 0.000 0.288 141 L C -0.077 176.776 176.870 -0.029 0.000 1.058 141 L CA -0.480 54.342 54.840 -0.029 0.000 0.809 141 L CB 0.669 42.720 42.059 -0.013 0.000 1.179 141 L HN 0.541 nan 8.230 nan 0.000 0.429 142 I N -1.130 119.424 120.570 -0.027 0.000 2.910 142 I HA 0.798 4.968 4.170 0.000 0.000 0.310 142 I C -0.906 175.202 176.117 -0.016 0.000 1.043 142 I CA -0.634 60.651 61.300 -0.025 0.000 1.053 142 I CB 2.017 39.997 38.000 -0.033 0.000 1.242 142 I HN 0.506 nan 8.210 nan 0.000 0.452 143 D N 0.000 120.391 120.400 -0.015 0.000 6.856 143 D HA 0.000 4.640 4.640 0.000 0.000 0.175 143 D CA 0.000 53.994 54.000 -0.011 0.000 0.868 143 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 143 D HN 0.000 nan 8.370 nan 0.000 0.683