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 1vq5_1_K DATA FIRST_RESID 1 DATA SEQUENCE MEALGADVTQ GLEKGSLITC ADNTGARELK VISVHGYSGT KNRLPKAGLG DATA SEQUENCE DKITVSVTKG TPEMRRQVLE AVVVRQRKPI RRPDGTRVKF EDNAAVIVDE DATA SEQUENCE NEDPRGTELK GPIAREVAQR FGSVASAATM IV 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 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.619 32.600 0.032 0.000 1.302 2 E N 0.923 121.097 120.200 -0.043 0.000 2.266 2 E HA 0.640 4.990 4.350 -0.000 0.000 0.277 2 E C -0.615 175.958 176.600 -0.044 0.000 1.018 2 E CA -0.334 56.035 56.400 -0.051 0.000 0.840 2 E CB 1.768 31.417 29.700 -0.085 0.000 1.082 2 E HN 0.587 nan 8.360 nan 0.000 0.395 3 A N 4.031 126.834 122.820 -0.028 0.000 2.561 3 A HA -0.048 4.272 4.320 -0.000 0.000 0.234 3 A C 0.859 178.426 177.584 -0.027 0.000 1.055 3 A CA 0.272 52.299 52.037 -0.017 0.000 0.756 3 A CB 0.210 19.204 19.000 -0.011 0.000 0.986 3 A HN 0.853 nan 8.150 nan 0.000 0.505 4 L N 1.867 123.083 121.223 -0.012 0.000 2.307 4 L HA 0.160 4.500 4.340 -0.000 0.000 0.211 4 L C 1.828 178.697 176.870 -0.002 0.000 1.099 4 L CA 0.982 55.816 54.840 -0.010 0.000 0.816 4 L CB -0.276 41.790 42.059 0.013 0.000 0.952 4 L HN 1.225 nan 8.230 nan 0.000 0.455 5 G N 0.572 109.373 108.800 0.002 0.000 2.182 5 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.248 5 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.248 5 G C 0.051 174.960 174.900 0.015 0.000 1.042 5 G CA 0.224 45.327 45.100 0.006 0.000 0.775 5 G HN 0.663 nan 8.290 nan 0.000 0.501 6 A N -0.863 121.969 122.820 0.020 0.000 2.594 6 A HA 0.617 4.937 4.320 -0.000 0.000 0.296 6 A C -1.038 176.564 177.584 0.030 0.000 1.056 6 A CA -0.407 51.647 52.037 0.028 0.000 0.693 6 A CB 1.113 20.136 19.000 0.039 0.000 1.278 6 A HN 0.155 nan 8.150 nan 0.000 0.408 7 D N 1.100 121.518 120.400 0.030 0.000 2.225 7 D HA 0.505 5.145 4.640 -0.000 0.000 0.248 7 D C -0.651 175.671 176.300 0.036 0.000 1.096 7 D CA 0.297 54.316 54.000 0.031 0.000 0.863 7 D CB 1.904 42.720 40.800 0.026 0.000 1.156 7 D HN 0.259 nan 8.370 nan 0.000 0.450 8 V N 2.140 122.076 119.914 0.036 0.000 2.555 8 V HA 0.296 4.416 4.120 -0.000 0.000 0.302 8 V C 0.360 176.472 176.094 0.030 0.000 1.038 8 V CA -0.660 61.662 62.300 0.037 0.000 0.887 8 V CB 2.135 33.980 31.823 0.037 0.000 0.991 8 V HN 0.471 nan 8.190 nan 0.000 0.434 9 T N 3.937 118.508 114.554 0.029 0.000 3.029 9 T HA 0.276 4.626 4.350 -0.000 0.000 0.346 9 T C -0.075 174.632 174.700 0.013 0.000 1.211 9 T CA -0.338 61.775 62.100 0.022 0.000 1.009 9 T CB 0.361 69.243 68.868 0.024 0.000 1.084 9 T HN 0.699 nan 8.240 nan 0.000 0.536 10 Q N 1.403 121.203 119.800 0.000 0.000 2.398 10 Q HA 0.188 4.528 4.340 -0.000 0.000 0.329 10 Q C 1.341 177.330 176.000 -0.017 0.000 1.079 10 Q CA 0.595 56.385 55.803 -0.022 0.000 1.041 10 Q CB 0.203 28.908 28.738 -0.055 0.000 1.084 10 Q HN 0.798 nan 8.270 nan 0.000 0.386 11 G N 2.685 111.474 108.800 -0.017 0.000 3.324 11 G HA2 0.335 4.295 3.960 -0.000 0.000 0.251 11 G HA3 0.335 4.295 3.960 -0.000 0.000 0.251 11 G C -0.227 174.659 174.900 -0.023 0.000 1.072 11 G CA -0.157 44.937 45.100 -0.011 0.000 0.787 11 G HN 0.393 nan 8.290 nan 0.000 0.537 12 L N -0.180 121.018 121.223 -0.041 0.000 2.333 12 L HA 0.687 5.027 4.340 -0.000 0.000 0.263 12 L C -0.514 176.316 176.870 -0.066 0.000 1.014 12 L CA -0.982 53.829 54.840 -0.049 0.000 0.820 12 L CB 2.364 44.391 42.059 -0.054 0.000 1.352 12 L HN -0.015 nan 8.230 nan 0.000 0.421 13 E N 0.120 120.287 120.200 -0.056 0.000 2.423 13 E HA 0.304 4.654 4.350 -0.000 0.000 0.269 13 E C -1.365 175.204 176.600 -0.052 0.000 0.948 13 E CA -1.130 55.233 56.400 -0.061 0.000 0.802 13 E CB 2.702 32.380 29.700 -0.036 0.000 1.339 13 E HN 0.337 nan 8.360 nan 0.000 0.445 14 K N 0.269 120.642 120.400 -0.045 0.000 2.447 14 K HA 0.118 4.438 4.320 -0.000 0.000 0.281 14 K C 0.556 177.145 176.600 -0.019 0.000 1.031 14 K CA 1.305 57.575 56.287 -0.028 0.000 1.019 14 K CB -0.044 32.450 32.500 -0.011 0.000 0.918 14 K HN 0.750 nan 8.250 nan 0.000 0.476 15 G N 2.320 111.109 108.800 -0.018 0.000 2.195 15 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.224 15 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.224 15 G C -0.185 174.705 174.900 -0.016 0.000 0.990 15 G CA 0.120 45.212 45.100 -0.014 0.000 0.639 15 G HN 0.638 nan 8.290 nan 0.000 0.514 16 S N 0.565 116.252 115.700 -0.022 0.000 2.576 16 S HA 0.581 5.051 4.470 -0.000 0.000 0.276 16 S C 0.414 175.001 174.600 -0.021 0.000 1.339 16 S CA -0.085 58.102 58.200 -0.021 0.000 1.039 16 S CB 1.236 64.420 63.200 -0.027 0.000 0.902 16 S HN 0.426 nan 8.310 nan 0.000 0.516 17 L N 4.028 125.240 121.223 -0.018 0.000 2.277 17 L HA 0.540 4.880 4.340 -0.000 0.000 0.284 17 L C 0.021 176.879 176.870 -0.020 0.000 1.028 17 L CA -0.374 54.455 54.840 -0.018 0.000 0.835 17 L CB 0.079 42.130 42.059 -0.014 0.000 1.215 17 L HN 0.623 nan 8.230 nan 0.000 0.425 18 I N -1.077 119.477 120.570 -0.026 0.000 2.910 18 I HA 0.587 4.757 4.170 -0.000 0.000 0.310 18 I C 0.099 176.197 176.117 -0.031 0.000 1.043 18 I CA -0.624 60.658 61.300 -0.030 0.000 1.053 18 I CB 2.101 40.076 38.000 -0.041 0.000 1.242 18 I HN 0.212 nan 8.210 nan 0.000 0.452 19 T N 2.267 116.802 114.554 -0.032 0.000 2.907 19 T HA 0.095 4.445 4.350 -0.000 0.000 0.298 19 T C -0.335 174.341 174.700 -0.039 0.000 1.017 19 T CA -0.121 61.961 62.100 -0.030 0.000 1.118 19 T CB 0.592 69.446 68.868 -0.024 0.000 0.948 19 T HN 0.657 nan 8.240 nan 0.000 0.531 20 C N 4.334 123.614 119.300 -0.034 0.000 2.168 20 C HA 0.625 5.085 4.460 -0.000 0.000 0.333 20 C C 1.125 176.094 174.990 -0.036 0.000 1.106 20 C CA -1.001 57.994 59.018 -0.039 0.000 1.574 20 C CB -2.110 25.610 27.740 -0.034 0.000 2.055 20 C HN 0.946 nan 8.230 nan 0.000 0.473 21 A N 5.467 128.261 122.820 -0.043 0.000 3.048 21 A HA 0.485 4.805 4.320 -0.000 0.000 0.264 21 A C 0.068 177.633 177.584 -0.032 0.000 1.796 21 A CA 0.224 52.239 52.037 -0.036 0.000 1.445 21 A CB -0.578 18.395 19.000 -0.046 0.000 1.074 21 A HN 1.016 nan 8.150 nan 0.000 0.621 22 D N -1.231 119.153 120.400 -0.026 0.000 2.769 22 D HA 0.052 4.692 4.640 -0.000 0.000 0.309 22 D C -0.467 175.822 176.300 -0.018 0.000 1.315 22 D CA -0.387 53.600 54.000 -0.023 0.000 0.780 22 D CB -0.030 40.753 40.800 -0.029 0.000 1.312 22 D HN 0.043 nan 8.370 nan 0.000 0.437 23 N N -0.960 117.730 118.700 -0.015 0.000 2.321 23 N HA 0.038 4.778 4.740 -0.000 0.000 0.242 23 N C 0.744 176.246 175.510 -0.013 0.000 1.141 23 N CA 0.295 53.337 53.050 -0.012 0.000 0.864 23 N CB -0.051 38.431 38.487 -0.009 0.000 1.100 23 N HN 0.540 nan 8.380 nan 0.000 0.510 24 T N -3.889 110.655 114.554 -0.017 0.000 2.962 24 T HA 0.151 4.501 4.350 -0.000 0.000 0.270 24 T C 1.540 176.231 174.700 -0.015 0.000 1.088 24 T CA 1.365 63.454 62.100 -0.017 0.000 1.127 24 T CB -0.276 68.579 68.868 -0.022 0.000 0.883 24 T HN 0.423 nan 8.240 nan 0.000 0.493 25 G N 0.881 109.672 108.800 -0.014 0.000 2.253 25 G HA2 0.060 4.020 3.960 -0.000 0.000 0.209 25 G HA3 0.060 4.020 3.960 -0.000 0.000 0.209 25 G C 0.243 175.135 174.900 -0.014 0.000 0.997 25 G CA -0.207 44.886 45.100 -0.012 0.000 0.640 25 G HN 1.156 nan 8.290 nan 0.000 0.496 26 A N 0.555 123.365 122.820 -0.017 0.000 2.309 26 A HA 0.784 5.104 4.320 -0.000 0.000 0.290 26 A C 1.165 178.738 177.584 -0.019 0.000 1.206 26 A CA 0.496 52.522 52.037 -0.018 0.000 0.850 26 A CB 0.378 19.365 19.000 -0.022 0.000 1.118 26 A HN 0.432 nan 8.150 nan 0.000 0.523 27 R N 1.451 121.941 120.500 -0.016 0.000 2.051 27 R HA 0.116 4.456 4.340 -0.000 0.000 0.218 27 R C 0.586 176.875 176.300 -0.018 0.000 1.188 27 R CA 0.677 56.767 56.100 -0.016 0.000 0.992 27 R CB 0.080 30.372 30.300 -0.012 0.000 0.883 27 R HN 0.830 nan 8.270 nan 0.000 0.444 28 E N 1.321 121.511 120.200 -0.017 0.000 2.179 28 E HA 0.335 4.685 4.350 -0.000 0.000 0.275 28 E C -1.144 175.443 176.600 -0.021 0.000 0.945 28 E CA -0.340 56.048 56.400 -0.019 0.000 0.792 28 E CB 1.092 30.783 29.700 -0.015 0.000 1.125 28 E HN 0.052 nan 8.360 nan 0.000 0.397 29 L N 3.560 124.768 121.223 -0.025 0.000 2.334 29 L HA 0.525 4.865 4.340 -0.000 0.000 0.273 29 L C -0.177 176.677 176.870 -0.026 0.000 1.013 29 L CA -0.960 53.864 54.840 -0.028 0.000 0.816 29 L CB 1.791 43.828 42.059 -0.036 0.000 1.278 29 L HN 0.454 nan 8.230 nan 0.000 0.431 30 K N 1.803 122.189 120.400 -0.023 0.000 2.323 30 K HA 0.506 4.826 4.320 -0.000 0.000 0.259 30 K C -1.199 175.387 176.600 -0.023 0.000 0.947 30 K CA -0.596 55.679 56.287 -0.021 0.000 0.819 30 K CB 1.933 34.424 32.500 -0.016 0.000 1.109 30 K HN 0.372 nan 8.250 nan 0.000 0.429 31 V N 6.657 126.556 119.914 -0.026 0.000 2.555 31 V HA 0.082 4.202 4.120 -0.000 0.000 0.286 31 V C 1.214 177.296 176.094 -0.020 0.000 1.044 31 V CA 0.167 62.450 62.300 -0.028 0.000 1.026 31 V CB 0.900 32.700 31.823 -0.038 0.000 0.981 31 V HN 0.838 nan 8.190 nan 0.000 0.480 32 I N 1.878 122.439 120.570 -0.014 0.000 3.565 32 I HA 0.165 4.335 4.170 -0.000 0.000 0.287 32 I C 0.732 176.850 176.117 0.002 0.000 1.193 32 I CA 0.606 61.903 61.300 -0.005 0.000 1.402 32 I CB 0.736 38.736 38.000 -0.001 0.000 1.284 32 I HN 0.624 nan 8.210 nan 0.000 0.454 33 S N -0.374 115.328 115.700 0.004 0.000 2.625 33 S HA 0.524 4.994 4.470 -0.000 0.000 0.271 33 S C -0.886 173.725 174.600 0.018 0.000 1.161 33 S CA -0.506 57.706 58.200 0.020 0.000 0.820 33 S CB 3.062 66.285 63.200 0.039 0.000 1.137 33 S HN -0.179 nan 8.310 nan 0.000 0.470 34 V N 2.184 122.119 119.914 0.035 0.000 2.378 34 V HA 0.347 4.467 4.120 -0.000 0.000 0.288 34 V C -0.249 175.919 176.094 0.124 0.000 1.016 34 V CA -0.645 61.680 62.300 0.042 0.000 0.840 34 V CB 0.986 32.759 31.823 -0.083 0.000 0.994 34 V HN 0.958 nan 8.190 nan 0.000 0.431 35 H N 3.849 122.950 119.070 0.053 0.000 3.094 35 H HA 0.324 4.880 4.556 0.000 0.000 0.320 35 H C 1.356 176.745 175.328 0.102 0.000 1.000 35 H CA 1.855 57.943 56.048 0.067 0.000 1.413 35 H CB 0.628 30.421 29.762 0.052 0.000 1.405 35 H HN 1.056 nan 8.280 nan 0.000 0.586 36 G N 3.112 111.652 108.800 -0.434 0.000 2.166 36 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.260 36 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.260 36 G C -0.112 174.788 174.900 0.000 0.000 0.986 36 G CA 0.711 45.684 45.100 -0.212 0.000 0.683 36 G HN 0.754 nan 8.290 nan 0.000 0.527 37 Y N 1.350 121.606 120.300 -0.074 0.000 2.376 37 Y HA 0.579 5.129 4.550 -0.000 0.000 0.325 37 Y C 0.347 176.226 175.900 -0.034 0.000 1.199 37 Y CA -0.644 57.437 58.100 -0.032 0.000 1.206 37 Y CB 1.997 40.451 38.460 -0.009 0.000 1.229 37 Y HN 0.703 nan 8.280 nan 0.000 0.480 38 S N 2.755 117.902 115.700 -0.922 0.000 2.461 38 S HA 0.459 4.929 4.470 -0.000 0.000 0.245 38 S C -0.189 173.904 174.600 -0.843 0.000 1.039 38 S CA -0.464 57.368 58.200 -0.614 0.000 1.077 38 S CB 0.337 63.362 63.200 -0.291 0.000 1.171 38 S HN 1.094 nan 8.310 nan 0.000 0.433 39 G N 1.692 110.059 108.800 -0.722 0.000 2.913 39 G HA2 0.571 4.531 3.960 -0.000 0.000 0.145 39 G HA3 0.571 4.531 3.960 -0.000 0.000 0.145 39 G C 0.086 174.902 174.900 -0.140 0.000 1.801 39 G CA 0.473 45.379 45.100 -0.323 0.000 1.033 39 G HN 1.113 nan 8.290 nan 0.000 0.495 40 T N -1.673 112.862 114.554 -0.032 0.000 2.802 40 T HA 0.379 4.729 4.350 -0.000 0.000 0.311 40 T C -0.858 173.844 174.700 0.003 0.000 1.405 40 T CA -0.655 61.431 62.100 -0.022 0.000 1.016 40 T CB 1.375 70.234 68.868 -0.015 0.000 1.352 40 T HN 0.549 nan 8.240 nan 0.000 0.498 41 K N 2.481 122.880 120.400 -0.001 0.000 2.513 41 K HA -0.131 4.189 4.320 -0.000 0.000 0.275 41 K C 0.544 177.152 176.600 0.014 0.000 1.025 41 K CA 1.145 57.435 56.287 0.005 0.000 1.125 41 K CB -0.040 32.461 32.500 0.001 0.000 0.843 41 K HN 0.674 nan 8.250 nan 0.000 0.486 42 N N 0.839 119.549 118.700 0.017 0.000 2.951 42 N HA -0.248 4.492 4.740 -0.000 0.000 0.218 42 N C -0.208 175.320 175.510 0.030 0.000 0.858 42 N CA 1.359 54.421 53.050 0.020 0.000 1.050 42 N CB -0.882 37.614 38.487 0.016 0.000 1.012 42 N HN 0.738 nan 8.380 nan 0.000 0.611 43 R N 2.265 122.789 120.500 0.041 0.000 2.404 43 R HA 0.172 4.512 4.340 -0.000 0.000 0.315 43 R C 0.209 176.554 176.300 0.075 0.000 1.032 43 R CA -0.043 56.094 56.100 0.062 0.000 0.992 43 R CB 0.131 30.482 30.300 0.085 0.000 0.959 43 R HN 0.153 nan 8.270 nan 0.000 0.428 44 L N 8.312 129.568 121.223 0.054 0.000 2.456 44 L HA 0.211 4.551 4.340 -0.000 0.000 0.277 44 L C -1.533 175.364 176.870 0.045 0.000 1.124 44 L CA -1.868 52.997 54.840 0.041 0.000 0.880 44 L CB 0.331 42.400 42.059 0.017 0.000 1.192 44 L HN 0.524 nan 8.230 nan 0.000 0.463 45 P HA -0.058 nan 4.420 nan 0.000 0.259 45 P C -0.926 176.247 177.300 -0.211 0.000 1.163 45 P CA 0.283 63.396 63.100 0.023 0.000 0.760 45 P CB 0.220 31.981 31.700 0.103 0.000 0.762 46 K N 2.099 122.205 120.400 -0.490 0.000 2.156 46 K HA 0.822 5.142 4.320 -0.000 0.000 0.254 46 K C -0.910 175.441 176.600 -0.416 0.000 0.950 46 K CA -1.188 54.877 56.287 -0.370 0.000 0.849 46 K CB 1.995 34.359 32.500 -0.228 0.000 1.100 46 K HN 0.359 nan 8.250 nan 0.000 0.434 47 A N 1.754 124.443 122.820 -0.219 0.000 2.393 47 A HA 0.771 5.091 4.320 -0.000 0.000 0.306 47 A C -0.545 176.985 177.584 -0.090 0.000 1.050 47 A CA -0.464 51.481 52.037 -0.153 0.000 0.724 47 A CB 1.772 20.702 19.000 -0.117 0.000 1.248 47 A HN 0.899 nan 8.150 nan 0.000 0.424 48 G N -0.023 108.741 108.800 -0.060 0.000 3.105 48 G HA2 0.555 4.515 3.960 -0.000 0.000 0.277 48 G HA3 0.555 4.515 3.960 -0.000 0.000 0.277 48 G C -0.727 174.161 174.900 -0.020 0.000 1.375 48 G CA -0.925 44.155 45.100 -0.032 0.000 0.962 48 G HN 0.829 nan 8.290 nan 0.000 0.541 49 L N 0.758 121.974 121.223 -0.012 0.000 2.559 49 L HA 0.345 4.685 4.340 -0.000 0.000 0.274 49 L C 1.491 178.381 176.870 0.034 0.000 1.205 49 L CA 1.695 56.527 54.840 -0.013 0.000 0.907 49 L CB 0.489 42.543 42.059 -0.008 0.000 1.153 49 L HN 1.289 nan 8.230 nan 0.000 0.490 50 G N 2.532 111.370 108.800 0.063 0.000 2.157 50 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.239 50 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.239 50 G C -0.078 174.951 174.900 0.214 0.000 0.982 50 G CA -0.094 45.110 45.100 0.174 0.000 0.650 50 G HN 0.637 nan 8.290 nan 0.000 0.527 51 D N 0.160 120.622 120.400 0.104 0.000 2.193 51 D HA 0.454 5.094 4.640 -0.000 0.000 0.249 51 D C 0.206 176.522 176.300 0.026 0.000 1.034 51 D CA -0.254 53.804 54.000 0.096 0.000 0.902 51 D CB 1.503 42.328 40.800 0.042 0.000 1.182 51 D HN 0.245 nan 8.370 nan 0.000 0.436 52 K N 2.080 122.510 120.400 0.050 0.000 2.248 52 K HA 0.429 4.749 4.320 -0.000 0.000 0.281 52 K C -0.398 176.206 176.600 0.007 0.000 1.054 52 K CA -0.468 55.779 56.287 -0.067 0.000 0.903 52 K CB 0.411 32.843 32.500 -0.113 0.000 1.077 52 K HN 0.469 nan 8.250 nan 0.000 0.474 53 I N 0.285 120.830 120.570 -0.043 0.000 2.608 53 I HA 0.413 4.583 4.170 -0.000 0.000 0.295 53 I C -0.457 175.649 176.117 -0.018 0.000 1.049 53 I CA -0.802 60.492 61.300 -0.011 0.000 1.063 53 I CB 2.249 40.227 38.000 -0.036 0.000 1.248 53 I HN 0.301 nan 8.210 nan 0.000 0.424 54 T N 4.549 119.109 114.554 0.009 0.000 2.897 54 T HA 0.572 4.922 4.350 -0.000 0.000 0.294 54 T C -0.034 174.659 174.700 -0.013 0.000 1.004 54 T CA -0.194 61.908 62.100 0.003 0.000 1.106 54 T CB 1.438 70.320 68.868 0.022 0.000 0.949 54 T HN 0.463 nan 8.240 nan 0.000 0.520 55 V N 1.694 121.596 119.914 -0.019 0.000 3.188 55 V HA 0.775 4.895 4.120 -0.000 0.000 0.305 55 V C -0.497 175.585 176.094 -0.019 0.000 1.232 55 V CA -1.089 61.197 62.300 -0.024 0.000 1.043 55 V CB 2.542 34.343 31.823 -0.036 0.000 1.068 55 V HN 0.999 nan 8.190 nan 0.000 0.439 56 S N 0.329 116.018 115.700 -0.019 0.000 2.548 56 S HA 0.784 5.254 4.470 -0.000 0.000 0.286 56 S C -1.069 173.521 174.600 -0.017 0.000 1.098 56 S CA -0.693 57.498 58.200 -0.015 0.000 0.930 56 S CB 1.840 65.034 63.200 -0.011 0.000 1.070 56 S HN 0.583 nan 8.310 nan 0.000 0.480 57 V N 3.596 123.500 119.914 -0.016 0.000 2.432 57 V HA 0.270 4.390 4.120 -0.000 0.000 0.271 57 V C 1.038 177.124 176.094 -0.013 0.000 1.046 57 V CA -0.119 62.171 62.300 -0.016 0.000 0.945 57 V CB 0.564 32.377 31.823 -0.016 0.000 0.992 57 V HN 1.143 nan 8.190 nan 0.000 0.471 58 T N 3.816 118.362 114.554 -0.014 0.000 2.953 58 T HA 0.125 4.475 4.350 -0.000 0.000 0.247 58 T C 0.658 175.352 174.700 -0.010 0.000 1.029 58 T CA 0.793 62.886 62.100 -0.011 0.000 1.144 58 T CB 0.136 68.997 68.868 -0.011 0.000 0.870 58 T HN 0.496 nan 8.240 nan 0.000 0.446 59 K N 0.245 120.638 120.400 -0.011 0.000 2.318 59 K HA 0.621 4.941 4.320 -0.000 0.000 0.249 59 K C -0.157 176.437 176.600 -0.011 0.000 0.942 59 K CA -0.600 55.681 56.287 -0.010 0.000 0.808 59 K CB 2.398 34.893 32.500 -0.009 0.000 1.189 59 K HN 0.338 nan 8.250 nan 0.000 0.428 60 G N 0.109 108.903 108.800 -0.009 0.000 2.332 60 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.265 60 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.265 60 G C -1.081 173.815 174.900 -0.008 0.000 1.329 60 G CA -0.803 44.291 45.100 -0.010 0.000 0.949 60 G HN 0.550 nan 8.290 nan 0.000 0.476 61 T N 0.284 114.833 114.554 -0.008 0.000 2.851 61 T HA 0.513 4.863 4.350 -0.000 0.000 0.298 61 T C -1.122 173.574 174.700 -0.007 0.000 0.977 61 T CA -0.434 61.661 62.100 -0.007 0.000 1.126 61 T CB 1.550 70.413 68.868 -0.007 0.000 0.916 61 T HN 0.254 nan 8.240 nan 0.000 0.529 62 P HA -0.267 nan 4.420 nan 0.000 0.226 62 P C 1.623 178.919 177.300 -0.006 0.000 1.154 62 P CA 1.427 64.524 63.100 -0.006 0.000 0.918 62 P CB 0.078 31.775 31.700 -0.005 0.000 0.790 63 E N -1.758 118.438 120.200 -0.006 0.000 2.153 63 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 63 E C 1.841 178.436 176.600 -0.008 0.000 0.988 63 E CA 1.122 57.518 56.400 -0.007 0.000 0.811 63 E CB -0.496 29.201 29.700 -0.006 0.000 0.746 63 E HN 0.321 nan 8.360 nan 0.000 0.466 64 M N 0.086 119.681 119.600 -0.009 0.000 2.466 64 M HA 0.054 4.534 4.480 -0.000 0.000 0.265 64 M C 0.932 177.225 176.300 -0.011 0.000 1.122 64 M CA 0.355 55.648 55.300 -0.011 0.000 1.157 64 M CB -0.291 32.302 32.600 -0.013 0.000 1.352 64 M HN -0.118 nan 8.290 nan 0.000 0.464 65 R N 0.844 121.338 120.500 -0.010 0.000 2.697 65 R HA -0.029 4.311 4.340 -0.000 0.000 0.265 65 R C 0.567 176.862 176.300 -0.008 0.000 1.009 65 R CA 0.427 56.522 56.100 -0.009 0.000 1.099 65 R CB 0.298 30.593 30.300 -0.008 0.000 0.965 65 R HN 0.288 nan 8.270 nan 0.000 0.428 66 R N -0.478 120.017 120.500 -0.009 0.000 3.922 66 R HA -0.246 4.094 4.340 -0.000 0.000 0.447 66 R C -0.385 175.910 176.300 -0.008 0.000 1.035 66 R CA 1.265 57.360 56.100 -0.007 0.000 1.289 66 R CB -1.091 29.205 30.300 -0.006 0.000 1.906 66 R HN 0.694 nan 8.270 nan 0.000 0.540 67 Q N 0.907 120.701 119.800 -0.009 0.000 2.327 67 Q HA 0.311 4.651 4.340 -0.000 0.000 0.254 67 Q C -0.217 175.776 176.000 -0.011 0.000 0.952 67 Q CA -0.015 55.782 55.803 -0.010 0.000 0.884 67 Q CB 1.585 30.317 28.738 -0.012 0.000 1.224 67 Q HN -0.062 nan 8.270 nan 0.000 0.422 68 V N 5.439 125.347 119.914 -0.009 0.000 2.270 68 V HA 0.261 4.381 4.120 -0.000 0.000 0.263 68 V C -0.110 175.977 176.094 -0.012 0.000 1.066 68 V CA -0.097 62.198 62.300 -0.009 0.000 0.857 68 V CB -0.162 31.658 31.823 -0.004 0.000 1.099 68 V HN 0.542 nan 8.190 nan 0.000 0.476 69 L N 2.836 124.048 121.223 -0.018 0.000 2.298 69 L HA 0.685 5.025 4.340 -0.000 0.000 0.268 69 L C 0.280 177.131 176.870 -0.032 0.000 1.010 69 L CA -0.881 53.944 54.840 -0.025 0.000 0.812 69 L CB 1.517 43.558 42.059 -0.031 0.000 1.331 69 L HN 0.371 nan 8.230 nan 0.000 0.450 70 E N -0.281 119.893 120.200 -0.044 0.000 2.250 70 E HA 0.783 5.133 4.350 -0.000 0.000 0.265 70 E C -0.915 175.631 176.600 -0.090 0.000 1.033 70 E CA -0.630 55.733 56.400 -0.061 0.000 0.888 70 E CB 2.089 31.747 29.700 -0.070 0.000 1.151 70 E HN 0.648 nan 8.360 nan 0.000 0.412 71 A N 0.569 123.318 122.820 -0.120 0.000 2.564 71 A HA 0.611 4.931 4.320 -0.000 0.000 0.291 71 A C -1.652 175.799 177.584 -0.222 0.000 1.102 71 A CA -0.608 51.337 52.037 -0.153 0.000 0.660 71 A CB 1.257 20.189 19.000 -0.112 0.000 1.283 71 A HN 0.273 nan 8.150 nan 0.000 0.430 72 V N 0.243 119.999 119.914 -0.262 0.000 2.656 72 V HA 0.476 4.596 4.120 -0.000 0.000 0.307 72 V C -0.314 175.657 176.094 -0.204 0.000 1.051 72 V CA -0.731 61.365 62.300 -0.341 0.000 0.893 72 V CB 1.760 33.204 31.823 -0.632 0.000 0.999 72 V HN 0.755 nan 8.190 nan 0.000 0.426 73 V N 5.136 124.963 119.914 -0.144 0.000 2.439 73 V HA 0.101 4.221 4.120 -0.000 0.000 0.271 73 V C 0.920 176.946 176.094 -0.114 0.000 1.040 73 V CA 0.359 62.593 62.300 -0.110 0.000 1.002 73 V CB 0.998 32.775 31.823 -0.076 0.000 1.000 73 V HN 0.757 nan 8.190 nan 0.000 0.477 74 V N 5.296 125.118 119.914 -0.153 0.000 2.672 74 V HA 0.215 4.335 4.120 -0.000 0.000 0.242 74 V C 0.899 176.766 176.094 -0.379 0.000 1.059 74 V CA 0.960 63.147 62.300 -0.188 0.000 1.081 74 V CB 0.003 31.734 31.823 -0.153 0.000 0.752 74 V HN 0.804 nan 8.190 nan 0.000 0.472 75 R N 0.545 120.791 120.500 -0.423 0.000 2.673 75 R HA 0.641 4.981 4.340 -0.000 0.000 0.281 75 R C -1.212 174.872 176.300 -0.361 0.000 0.991 75 R CA -0.488 55.168 56.100 -0.739 0.000 0.896 75 R CB 2.073 31.968 30.300 -0.674 0.000 1.201 75 R HN 0.458 nan 8.270 nan 0.000 0.457 76 Q N 1.361 121.010 119.800 -0.253 0.000 2.345 76 Q HA 0.424 4.764 4.340 -0.000 0.000 0.275 76 Q C -0.242 175.836 176.000 0.129 0.000 1.063 76 Q CA -1.049 54.738 55.803 -0.026 0.000 0.819 76 Q CB 2.364 31.090 28.738 -0.020 0.000 1.356 76 Q HN 0.439 nan 8.270 nan 0.000 0.418 77 R N 0.568 121.124 120.500 0.094 0.000 2.092 77 R HA -0.036 4.304 4.340 -0.000 0.000 0.231 77 R C 0.241 176.595 176.300 0.090 0.000 1.119 77 R CA 0.992 57.155 56.100 0.104 0.000 0.970 77 R CB -0.018 30.317 30.300 0.060 0.000 0.864 77 R HN 0.445 nan 8.270 nan 0.000 0.440 78 K N 1.914 122.355 120.400 0.068 0.000 2.368 78 K HA 0.094 4.414 4.320 -0.000 0.000 0.282 78 K C -2.437 174.207 176.600 0.074 0.000 1.035 78 K CA -1.985 54.334 56.287 0.054 0.000 0.973 78 K CB 0.701 33.221 32.500 0.034 0.000 0.957 78 K HN -0.227 nan 8.250 nan 0.000 0.474 79 P HA 0.043 nan 4.420 nan 0.000 0.269 79 P C -0.657 176.681 177.300 0.063 0.000 1.217 79 P CA 0.040 63.175 63.100 0.058 0.000 0.783 79 P CB 0.332 32.050 31.700 0.031 0.000 0.898 80 I N -2.221 118.390 120.570 0.068 0.000 3.042 80 I HA 0.696 4.866 4.170 -0.000 0.000 0.310 80 I C -0.801 175.343 176.117 0.046 0.000 1.117 80 I CA -1.550 59.789 61.300 0.065 0.000 1.003 80 I CB 2.878 40.935 38.000 0.095 0.000 1.228 80 I HN 0.115 nan 8.210 nan 0.000 0.443 81 R N 3.384 123.907 120.500 0.038 0.000 2.437 81 R HA 0.565 4.905 4.340 -0.000 0.000 0.310 81 R C -0.959 175.357 176.300 0.026 0.000 0.955 81 R CA -0.645 55.471 56.100 0.027 0.000 0.851 81 R CB 1.546 31.859 30.300 0.021 0.000 1.161 81 R HN 0.785 nan 8.270 nan 0.000 0.446 82 R N 4.101 124.614 120.500 0.021 0.000 2.500 82 R HA 0.225 4.565 4.340 -0.000 0.000 0.277 82 R C -1.711 174.597 176.300 0.013 0.000 1.026 82 R CA -1.970 54.142 56.100 0.019 0.000 1.058 82 R CB 0.988 31.298 30.300 0.017 0.000 1.078 82 R HN 0.484 nan 8.270 nan 0.000 0.509 83 P HA -0.235 nan 4.420 nan 0.000 0.218 83 P C 0.289 177.593 177.300 0.006 0.000 1.147 83 P CA 1.442 64.547 63.100 0.009 0.000 0.827 83 P CB 0.096 31.800 31.700 0.008 0.000 0.778 84 D N -2.294 118.109 120.400 0.005 0.000 2.319 84 D HA 0.069 4.709 4.640 -0.000 0.000 0.230 84 D C 1.474 177.775 176.300 0.002 0.000 1.094 84 D CA 0.539 54.541 54.000 0.003 0.000 0.856 84 D CB -0.647 40.154 40.800 0.001 0.000 0.915 84 D HN 0.248 nan 8.370 nan 0.000 0.517 85 G N 0.083 108.885 108.800 0.004 0.000 2.363 85 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.238 85 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.238 85 G C 0.620 175.521 174.900 0.002 0.000 1.062 85 G CA 0.367 45.469 45.100 0.004 0.000 0.629 85 G HN 0.486 nan 8.290 nan 0.000 0.514 86 T N 3.770 118.324 114.554 -0.001 0.000 2.946 86 T HA 0.457 4.807 4.350 -0.000 0.000 0.311 86 T C 0.685 175.383 174.700 -0.003 0.000 1.063 86 T CA 0.178 62.274 62.100 -0.005 0.000 1.139 86 T CB 0.766 69.628 68.868 -0.010 0.000 0.994 86 T HN 0.412 nan 8.240 nan 0.000 0.547 87 R N 1.484 121.979 120.500 -0.008 0.000 2.598 87 R HA 0.714 5.054 4.340 -0.000 0.000 0.279 87 R C -0.845 175.442 176.300 -0.021 0.000 0.984 87 R CA -0.727 55.371 56.100 -0.003 0.000 0.999 87 R CB 1.224 31.524 30.300 -0.000 0.000 1.114 87 R HN 0.389 nan 8.270 nan 0.000 0.493 88 V N 1.884 121.788 119.914 -0.016 0.000 2.709 88 V HA 0.506 4.626 4.120 -0.000 0.000 0.308 88 V C -0.492 175.571 176.094 -0.052 0.000 1.062 88 V CA -0.925 61.331 62.300 -0.072 0.000 0.901 88 V CB 2.260 34.042 31.823 -0.068 0.000 1.003 88 V HN 0.781 nan 8.190 nan 0.000 0.425 89 K N 2.757 123.060 120.400 -0.163 0.000 2.527 89 K HA 0.753 5.073 4.320 -0.000 0.000 0.260 89 K C -1.808 174.675 176.600 -0.195 0.000 0.937 89 K CA -0.715 55.549 56.287 -0.038 0.000 0.826 89 K CB 2.181 34.690 32.500 0.016 0.000 1.359 89 K HN 0.282 nan 8.250 nan 0.000 0.434 90 F N 0.884 120.835 119.950 0.002 0.000 2.450 90 F HA 0.269 4.796 4.527 -0.000 0.000 0.328 90 F C 1.839 177.639 175.800 -0.000 0.000 1.068 90 F CA -1.014 56.987 58.000 0.001 0.000 1.007 90 F CB 1.111 40.112 39.000 0.002 0.000 1.251 90 F HN 0.774 nan 8.300 nan 0.000 0.492 91 E N 0.540 120.852 120.200 0.187 0.000 2.338 91 E HA -0.140 4.210 4.350 -0.000 0.000 0.197 91 E C -0.373 176.283 176.600 0.093 0.000 1.007 91 E CA 1.105 57.566 56.400 0.101 0.000 0.849 91 E CB -0.181 29.564 29.700 0.075 0.000 0.774 91 E HN 0.790 nan 8.360 nan 0.000 0.506 92 D N -1.423 119.048 120.400 0.118 0.000 2.838 92 D HA 0.140 4.780 4.640 -0.000 0.000 0.334 92 D C -0.850 175.469 176.300 0.032 0.000 1.315 92 D CA -0.724 53.312 54.000 0.060 0.000 0.917 92 D CB -0.055 40.766 40.800 0.035 0.000 1.435 92 D HN -0.190 nan 8.370 nan 0.000 0.517 93 N N -0.604 118.092 118.700 -0.006 0.000 2.392 93 N HA 0.684 5.424 4.740 -0.000 0.000 0.283 93 N C -1.065 174.409 175.510 -0.060 0.000 1.003 93 N CA -0.398 52.626 53.050 -0.042 0.000 0.892 93 N CB 1.839 40.307 38.487 -0.031 0.000 1.193 93 N HN 0.658 nan 8.380 nan 0.000 0.487 94 A N 0.748 123.509 122.820 -0.098 0.000 2.574 94 A HA 0.847 5.167 4.320 -0.000 0.000 0.297 94 A C -1.365 176.154 177.584 -0.108 0.000 1.062 94 A CA -0.624 51.359 52.037 -0.090 0.000 0.686 94 A CB 1.542 20.492 19.000 -0.082 0.000 1.285 94 A HN 0.657 nan 8.150 nan 0.000 0.403 95 A N 0.373 123.139 122.820 -0.090 0.000 2.430 95 A HA 0.849 5.169 4.320 -0.000 0.000 0.300 95 A C -1.208 176.320 177.584 -0.094 0.000 1.124 95 A CA -0.612 51.364 52.037 -0.102 0.000 0.766 95 A CB 1.581 20.523 19.000 -0.096 0.000 1.328 95 A HN 1.489 nan 8.150 nan 0.000 0.424 96 V N 2.002 121.849 119.914 -0.112 0.000 2.407 96 V HA 0.283 4.403 4.120 -0.000 0.000 0.291 96 V C -0.177 175.850 176.094 -0.111 0.000 1.018 96 V CA -0.269 61.971 62.300 -0.099 0.000 0.842 96 V CB 1.305 33.070 31.823 -0.097 0.000 0.996 96 V HN 0.734 nan 8.190 nan 0.000 0.426 97 I N 5.166 125.685 120.570 -0.084 0.000 2.683 97 I HA 0.126 4.296 4.170 -0.000 0.000 0.286 97 I C 0.130 176.194 176.117 -0.089 0.000 1.175 97 I CA 0.753 62.004 61.300 -0.081 0.000 1.429 97 I CB 0.623 38.589 38.000 -0.057 0.000 1.371 97 I HN 0.306 nan 8.210 nan 0.000 0.569 98 V N 5.443 125.296 119.914 -0.103 0.000 3.155 98 V HA 0.412 4.532 4.120 -0.000 0.000 0.313 98 V C -0.735 175.313 176.094 -0.076 0.000 1.162 98 V CA -0.451 61.787 62.300 -0.103 0.000 1.048 98 V CB 2.577 34.300 31.823 -0.168 0.000 1.092 98 V HN 0.967 nan 8.190 nan 0.000 0.447 99 D N -0.791 119.573 120.400 -0.060 0.000 2.650 99 D HA 0.318 4.958 4.640 -0.000 0.000 0.255 99 D C 0.728 177.005 176.300 -0.038 0.000 1.135 99 D CA -0.449 53.526 54.000 -0.042 0.000 1.099 99 D CB 0.612 41.396 40.800 -0.027 0.000 1.273 99 D HN 0.454 nan 8.370 nan 0.000 0.628 100 E N -0.768 119.417 120.200 -0.024 0.000 2.169 100 E HA -0.206 4.144 4.350 -0.000 0.000 0.202 100 E C 0.690 177.282 176.600 -0.013 0.000 1.016 100 E CA 1.214 57.604 56.400 -0.017 0.000 0.817 100 E CB -0.234 29.462 29.700 -0.006 0.000 0.736 100 E HN 0.378 nan 8.360 nan 0.000 0.462 101 N N 0.482 119.178 118.700 -0.007 0.000 2.270 101 N HA -0.008 4.732 4.740 -0.000 0.000 0.198 101 N C -0.604 174.917 175.510 0.019 0.000 1.117 101 N CA 0.263 53.317 53.050 0.007 0.000 0.845 101 N CB 0.598 39.089 38.487 0.008 0.000 0.980 101 N HN 0.204 nan 8.380 nan 0.000 0.486 102 E N 0.237 120.436 120.200 -0.001 0.000 2.694 102 E HA -0.137 4.213 4.350 -0.000 0.000 0.272 102 E C -1.207 175.396 176.600 0.006 0.000 1.040 102 E CA 0.471 56.871 56.400 -0.000 0.000 0.809 102 E CB -1.266 28.508 29.700 0.123 0.000 1.389 102 E HN 0.334 nan 8.360 nan 0.000 0.413 103 D N 1.567 121.962 120.400 -0.009 0.000 2.233 103 D HA 0.177 4.817 4.640 -0.000 0.000 0.240 103 D C -2.177 174.108 176.300 -0.025 0.000 1.074 103 D CA -1.679 52.318 54.000 -0.005 0.000 0.838 103 D CB 1.146 41.945 40.800 -0.001 0.000 1.124 103 D HN -0.079 nan 8.370 nan 0.000 0.475 104 P HA -0.066 nan 4.420 nan 0.000 0.258 104 P C 0.820 178.102 177.300 -0.030 0.000 1.172 104 P CA 0.042 63.120 63.100 -0.037 0.000 0.762 104 P CB 0.972 32.656 31.700 -0.028 0.000 0.764 105 R N 3.172 123.650 120.500 -0.036 0.000 2.127 105 R HA -0.082 4.258 4.340 -0.000 0.000 0.238 105 R C 1.275 177.562 176.300 -0.022 0.000 1.134 105 R CA 1.592 57.675 56.100 -0.028 0.000 0.975 105 R CB -0.383 29.898 30.300 -0.032 0.000 0.865 105 R HN 0.618 nan 8.270 nan 0.000 0.447 106 G N -1.662 107.123 108.800 -0.024 0.000 2.510 106 G HA2 0.159 4.119 3.960 -0.000 0.000 0.280 106 G HA3 0.159 4.119 3.960 -0.000 0.000 0.280 106 G C 0.207 175.098 174.900 -0.014 0.000 1.386 106 G CA -0.018 45.071 45.100 -0.019 0.000 1.047 106 G HN 0.190 nan 8.290 nan 0.000 0.527 107 T N -0.381 114.167 114.554 -0.011 0.000 3.026 107 T HA 0.225 4.575 4.350 -0.000 0.000 0.245 107 T C 0.265 174.962 174.700 -0.005 0.000 1.004 107 T CA 0.464 62.559 62.100 -0.007 0.000 1.069 107 T CB 0.205 69.070 68.868 -0.005 0.000 1.005 107 T HN 0.540 nan 8.240 nan 0.000 0.472 108 E N 1.314 121.510 120.200 -0.007 0.000 2.234 108 E HA 0.490 4.840 4.350 -0.000 0.000 0.266 108 E C -1.322 175.274 176.600 -0.007 0.000 0.877 108 E CA -0.481 55.916 56.400 -0.004 0.000 0.758 108 E CB 2.231 31.930 29.700 -0.002 0.000 1.170 108 E HN 0.170 nan 8.360 nan 0.000 0.415 109 L N 3.583 124.803 121.223 -0.005 0.000 2.278 109 L HA 0.314 4.654 4.340 -0.000 0.000 0.287 109 L C 0.286 177.155 176.870 -0.003 0.000 1.072 109 L CA -0.496 54.340 54.840 -0.008 0.000 0.819 109 L CB 0.138 42.193 42.059 -0.007 0.000 1.176 109 L HN 0.347 nan 8.230 nan 0.000 0.435 110 K N 2.295 122.691 120.400 -0.006 0.000 2.219 110 K HA 0.472 4.792 4.320 -0.000 0.000 0.258 110 K C 0.752 177.355 176.600 0.005 0.000 1.008 110 K CA 0.069 56.356 56.287 -0.000 0.000 0.928 110 K CB 0.685 33.183 32.500 -0.003 0.000 0.983 110 K HN 0.767 nan 8.250 nan 0.000 0.484 111 G N 1.915 110.724 108.800 0.016 0.000 2.914 111 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.254 111 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.254 111 G C -2.358 172.567 174.900 0.042 0.000 1.449 111 G CA -0.794 44.325 45.100 0.031 0.000 0.925 111 G HN 0.482 nan 8.290 nan 0.000 0.555 112 P HA 0.645 nan 4.420 nan 0.000 0.279 112 P C 0.058 177.413 177.300 0.092 0.000 1.282 112 P CA -0.274 62.892 63.100 0.110 0.000 0.788 112 P CB 0.912 32.719 31.700 0.178 0.000 1.139 113 I N -1.579 119.065 120.570 0.122 0.000 2.913 113 I HA 0.416 4.586 4.170 -0.000 0.000 0.302 113 I C -0.244 175.965 176.117 0.154 0.000 1.246 113 I CA -1.405 59.927 61.300 0.053 0.000 1.010 113 I CB 2.181 40.197 38.000 0.027 0.000 1.259 113 I HN 0.303 nan 8.210 nan 0.000 0.434 114 A N 3.177 126.053 122.820 0.094 0.000 2.388 114 A HA 0.349 4.669 4.320 -0.000 0.000 0.257 114 A C 1.220 178.879 177.584 0.124 0.000 1.095 114 A CA -0.297 51.870 52.037 0.216 0.000 0.791 114 A CB 0.405 19.506 19.000 0.168 0.000 1.029 114 A HN 0.961 nan 8.150 nan 0.000 0.489 115 R N 0.854 121.424 120.500 0.117 0.000 2.120 115 R HA -0.147 4.193 4.340 -0.000 0.000 0.234 115 R C 0.739 177.071 176.300 0.054 0.000 1.123 115 R CA 1.973 58.116 56.100 0.072 0.000 0.975 115 R CB -0.334 30.000 30.300 0.056 0.000 0.866 115 R HN 0.688 nan 8.270 nan 0.000 0.446 116 E N 0.959 121.195 120.200 0.060 0.000 2.209 116 E HA -0.107 4.243 4.350 -0.000 0.000 0.196 116 E C 1.943 178.561 176.600 0.029 0.000 0.993 116 E CA 1.439 57.862 56.400 0.037 0.000 0.819 116 E CB -0.033 29.695 29.700 0.046 0.000 0.745 116 E HN 0.218 nan 8.360 nan 0.000 0.477 117 V N 0.662 120.614 119.914 0.063 0.000 2.515 117 V HA -0.232 3.888 4.120 -0.000 0.000 0.250 117 V C 2.205 178.352 176.094 0.089 0.000 1.058 117 V CA 1.529 63.900 62.300 0.118 0.000 1.064 117 V CB -0.899 31.008 31.823 0.140 0.000 0.675 117 V HN 0.332 nan 8.190 nan 0.000 0.461 118 A N -0.417 122.433 122.820 0.050 0.000 1.883 118 A HA -0.309 4.011 4.320 -0.000 0.000 0.217 118 A C 2.208 179.769 177.584 -0.038 0.000 1.186 118 A CA 1.995 54.048 52.037 0.027 0.000 0.624 118 A CB -0.610 18.405 19.000 0.025 0.000 0.822 118 A HN 0.568 nan 8.150 nan 0.000 0.444 119 Q N -1.171 118.595 119.800 -0.057 0.000 2.268 119 Q HA -0.211 4.129 4.340 -0.000 0.000 0.210 119 Q C 2.252 178.134 176.000 -0.197 0.000 0.988 119 Q CA 1.669 57.415 55.803 -0.095 0.000 0.883 119 Q CB -0.109 28.585 28.738 -0.073 0.000 0.911 119 Q HN 0.627 nan 8.270 nan 0.000 0.430 120 R N -1.277 119.015 120.500 -0.346 0.000 2.142 120 R HA 0.104 4.444 4.340 -0.000 0.000 0.204 120 R C -0.144 175.568 176.300 -0.981 0.000 1.059 120 R CA 0.273 55.911 56.100 -0.770 0.000 1.055 120 R CB 0.659 30.233 30.300 -1.210 0.000 0.976 120 R HN 0.031 nan 8.270 nan 0.000 0.483 121 F N -0.332 119.609 119.950 -0.016 0.000 2.552 121 F HA 0.348 4.875 4.527 -0.000 0.000 0.369 121 F C 1.187 176.978 175.800 -0.015 0.000 1.112 121 F CA -0.878 57.110 58.000 -0.020 0.000 1.129 121 F CB 1.434 40.417 39.000 -0.028 0.000 1.360 121 F HN 0.006 nan 8.300 nan 0.000 0.473 122 G N 1.231 110.074 108.800 0.071 0.000 2.480 122 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.216 122 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.216 122 G C 1.832 176.768 174.900 0.060 0.000 1.200 122 G CA 1.286 46.414 45.100 0.046 0.000 0.782 122 G HN 0.591 nan 8.290 nan 0.000 0.554 123 S N 0.341 116.080 115.700 0.065 0.000 2.387 123 S HA -0.165 4.305 4.470 -0.000 0.000 0.230 123 S C 2.289 176.918 174.600 0.047 0.000 1.035 123 S CA 1.806 60.034 58.200 0.047 0.000 1.014 123 S CB -0.663 62.562 63.200 0.041 0.000 0.836 123 S HN 0.155 nan 8.310 nan 0.000 0.466 124 V N 2.604 122.562 119.914 0.074 0.000 2.358 124 V HA -0.071 4.049 4.120 -0.000 0.000 0.246 124 V C 3.171 179.297 176.094 0.053 0.000 1.047 124 V CA 1.538 63.871 62.300 0.054 0.000 1.035 124 V CB -1.656 30.210 31.823 0.072 0.000 0.658 124 V HN 0.687 nan 8.190 nan 0.000 0.452 125 A N 1.104 123.967 122.820 0.071 0.000 1.845 125 A HA -0.192 4.128 4.320 -0.000 0.000 0.215 125 A C 2.252 179.856 177.584 0.034 0.000 1.195 125 A CA 2.098 54.166 52.037 0.052 0.000 0.616 125 A CB -0.959 18.070 19.000 0.048 0.000 0.832 125 A HN 0.706 nan 8.150 nan 0.000 0.443 126 S N -0.897 114.821 115.700 0.031 0.000 2.981 126 S HA 0.434 4.904 4.470 -0.000 0.000 0.235 126 S C 0.778 175.388 174.600 0.018 0.000 0.983 126 S CA 0.651 58.864 58.200 0.021 0.000 1.051 126 S CB -0.204 63.007 63.200 0.019 0.000 0.814 126 S HN 1.090 nan 8.310 nan 0.000 0.518 127 A N -0.337 122.495 122.820 0.019 0.000 2.606 127 A HA 0.764 5.084 4.320 -0.000 0.000 0.230 127 A C 0.822 178.414 177.584 0.013 0.000 1.279 127 A CA 0.187 52.231 52.037 0.013 0.000 1.010 127 A CB -0.070 18.935 19.000 0.009 0.000 1.271 127 A HN 0.783 nan 8.150 nan 0.000 0.584 128 A N 0.614 123.445 122.820 0.018 0.000 2.450 128 A HA 0.495 4.815 4.320 -0.000 0.000 0.255 128 A C 1.271 178.867 177.584 0.020 0.000 1.096 128 A CA 0.653 52.703 52.037 0.021 0.000 0.778 128 A CB -0.015 19.002 19.000 0.029 0.000 1.031 128 A HN 0.321 nan 8.150 nan 0.000 0.494 129 T N 2.353 116.919 114.554 0.020 0.000 2.732 129 T HA 0.058 4.408 4.350 -0.000 0.000 0.261 129 T C 0.658 175.373 174.700 0.025 0.000 1.040 129 T CA 1.269 63.381 62.100 0.020 0.000 1.145 129 T CB -0.226 68.653 68.868 0.018 0.000 0.866 129 T HN 0.647 nan 8.240 nan 0.000 0.427 130 M N 0.750 120.370 119.600 0.034 0.000 2.326 130 M HA 0.512 4.992 4.480 -0.000 0.000 0.306 130 M C -1.362 174.972 176.300 0.056 0.000 1.054 130 M CA -0.390 54.935 55.300 0.042 0.000 0.922 130 M CB 2.959 35.587 32.600 0.046 0.000 1.632 130 M HN -0.004 nan 8.290 nan 0.000 0.436 131 I N 3.525 124.128 120.570 0.054 0.000 2.495 131 I HA 0.367 4.537 4.170 -0.000 0.000 0.277 131 I C -0.368 175.791 176.117 0.069 0.000 1.045 131 I CA -0.727 60.614 61.300 0.067 0.000 1.135 131 I CB 1.131 39.162 38.000 0.051 0.000 1.241 131 I HN 0.424 nan 8.210 nan 0.000 0.469 132 V N 0.000 119.974 119.914 0.100 0.000 2.409 132 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 132 V CA 0.000 62.342 62.300 0.071 0.000 1.235 132 V CB 0.000 31.854 31.823 0.052 0.000 1.184 132 V HN 0.000 nan 8.190 nan 0.000 0.556